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 1r6z_1_P DATA FIRST_RESID 1 DATA SEQUENCE IEEGKLVIWI NGDKGYNGLA EVGKKFEKDT GIKVTVEHPD KLEEKFPQVA DATA SEQUENCE ATGDGPDIIF WAHDRFGGYA QSGLLAEITP DKAFQDKLYP FTWDAVRYNG DATA SEQUENCE KLIAYPIAVE ALSLIYNKDL LPNPPKTWEE IPALDKELKA KGKSALMFNL DATA SEQUENCE QEPYFTWPLI AADGGYAFKY ENGKYDIKDV GVDNAGAKAG LTFLVDLIKN DATA SEQUENCE KHMNADTDYS IAEAAFNKGE TAMTINGPWA WSNIDTSKVN YGVTVLPTFK DATA SEQUENCE GQPSKPFVGV LSAGINAASP NKELAKEFLE NYLLTDEGLE AVNKDKPLGA DATA SEQUENCE VALKSYEEEL AKDPRIAATM ENAQKGEIMP NIPQMSAFWY AVRTAVINAA DATA SEQUENCE SGRQTVDEAL KDAQTNAAAE FXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX VDISHKSFPI DATA SEQUENCE SMPMIEYLER FSLKAKINNT TNLDYSRRFL EPFLRGINVV YTPPQSFQSA DATA SEQUENCE PRVYRVNGLS RAPASSETFE HDGKKVTIAS YFHSRNYPLK FPQLHCLNVG DATA SEQUENCE SSIKSILLPI ELCSIEE 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.092 176.117 -0.041 0.000 1.063 1 I CA 0.000 61.277 61.300 -0.039 0.000 1.566 1 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 2 E N 2.782 122.954 120.200 -0.047 0.000 2.175 2 E HA 0.455 4.803 4.350 -0.003 0.000 0.278 2 E C -0.021 176.558 176.600 -0.036 0.000 0.969 2 E CA -0.306 56.064 56.400 -0.050 0.000 0.796 2 E CB 1.531 31.192 29.700 -0.065 0.000 1.104 2 E HN 0.246 nan 8.360 nan 0.000 0.395 3 E N 0.950 121.132 120.200 -0.030 0.000 2.585 3 E HA 0.231 4.579 4.350 -0.003 0.000 0.256 3 E C 0.671 177.259 176.600 -0.019 0.000 1.383 3 E CA -0.215 56.172 56.400 -0.021 0.000 1.029 3 E CB 0.423 30.113 29.700 -0.017 0.000 1.044 3 E HN 0.570 nan 8.360 nan 0.000 0.595 4 G N 0.840 109.633 108.800 -0.012 0.000 3.741 4 G HA2 0.116 4.074 3.960 -0.003 0.000 0.263 4 G HA3 0.116 4.074 3.960 -0.003 0.000 0.263 4 G C -0.078 174.821 174.900 -0.002 0.000 1.175 4 G CA 0.045 45.141 45.100 -0.006 0.000 1.642 4 G HN 0.338 nan 8.290 nan 0.000 0.644 5 K N -1.062 119.334 120.400 -0.007 0.000 1.998 5 K HA 0.732 5.050 4.320 -0.003 0.000 0.250 5 K C -1.317 175.271 176.600 -0.020 0.000 0.935 5 K CA -1.088 55.199 56.287 -0.001 0.000 0.795 5 K CB 1.016 33.513 32.500 -0.006 0.000 1.581 5 K HN -0.015 nan 8.250 nan 0.000 0.493 6 L N 1.788 122.987 121.223 -0.041 0.000 2.406 6 L HA 0.489 4.828 4.340 -0.003 0.000 0.272 6 L C -1.471 175.330 176.870 -0.114 0.000 0.980 6 L CA -1.141 53.635 54.840 -0.107 0.000 0.831 6 L CB 2.208 44.144 42.059 -0.204 0.000 1.253 6 L HN 0.363 nan 8.230 nan 0.000 0.406 7 V N 5.069 124.919 119.914 -0.107 0.000 2.448 7 V HA 0.519 4.637 4.120 -0.003 0.000 0.295 7 V C -0.058 175.990 176.094 -0.077 0.000 1.025 7 V CA -0.330 61.929 62.300 -0.068 0.000 0.859 7 V CB 2.184 33.974 31.823 -0.055 0.000 0.988 7 V HN 0.504 nan 8.190 nan 0.000 0.431 8 I N 3.627 124.214 120.570 0.029 0.000 2.530 8 I HA 0.501 4.669 4.170 -0.003 0.000 0.297 8 I C -1.232 175.125 176.117 0.400 0.000 1.011 8 I CA -0.469 60.912 61.300 0.136 0.000 1.107 8 I CB 2.309 40.380 38.000 0.118 0.000 1.285 8 I HN 0.496 nan 8.210 nan 0.000 0.436 9 W N 6.958 128.332 121.300 0.125 0.000 2.538 9 W HA 0.683 5.341 4.660 -0.003 0.000 0.322 9 W C -0.536 176.105 176.519 0.203 0.000 1.028 9 W CA -0.932 56.476 57.345 0.105 0.000 1.228 9 W CB 1.399 30.898 29.460 0.066 0.000 1.356 9 W HN 0.196 nan 8.180 nan 0.000 0.452 10 I N 2.866 123.628 120.570 0.319 0.000 2.969 10 I HA 0.375 4.543 4.170 -0.003 0.000 0.307 10 I C -0.397 175.820 176.117 0.166 0.000 1.149 10 I CA -0.953 60.485 61.300 0.230 0.000 1.008 10 I CB 1.942 39.911 38.000 -0.052 0.000 1.232 10 I HN 0.247 nan 8.210 nan 0.000 0.435 11 N N 2.944 121.714 118.700 0.116 0.000 2.518 11 N HA 0.214 4.952 4.740 -0.003 0.000 0.266 11 N C 1.044 176.525 175.510 -0.049 0.000 1.196 11 N CA 1.053 54.120 53.050 0.028 0.000 0.947 11 N CB 1.613 40.009 38.487 -0.151 0.000 1.098 11 N HN 0.741 nan 8.380 nan 0.000 0.450 12 G N 1.746 110.505 108.800 -0.068 0.000 2.485 12 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.221 12 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.221 12 G C 0.859 175.692 174.900 -0.111 0.000 1.115 12 G CA 1.189 46.219 45.100 -0.118 0.000 0.751 12 G HN 0.846 nan 8.290 nan 0.000 0.567 13 D N 0.026 120.266 120.400 -0.267 0.000 2.347 13 D HA 0.009 4.647 4.640 -0.003 0.000 0.215 13 D C 1.087 177.225 176.300 -0.271 0.000 0.976 13 D CA 0.421 54.222 54.000 -0.332 0.000 0.884 13 D CB 0.054 40.442 40.800 -0.687 0.000 0.915 13 D HN 0.077 nan 8.370 nan 0.000 0.526 14 K N 0.386 120.640 120.400 -0.244 0.000 2.117 14 K HA 0.448 4.766 4.320 -0.003 0.000 0.240 14 K C 0.976 177.475 176.600 -0.169 0.000 1.031 14 K CA -0.390 55.792 56.287 -0.175 0.000 0.909 14 K CB 0.371 32.766 32.500 -0.175 0.000 1.097 14 K HN 0.077 nan 8.250 nan 0.000 0.492 15 G N 1.767 110.474 108.800 -0.156 0.000 3.343 15 G HA2 0.139 4.097 3.960 -0.003 0.000 0.264 15 G HA3 0.139 4.097 3.960 -0.003 0.000 0.264 15 G C 0.757 175.534 174.900 -0.204 0.000 0.884 15 G CA -0.260 44.705 45.100 -0.225 0.000 1.916 15 G HN 0.584 nan 8.290 nan 0.000 0.618 16 Y N -0.351 119.889 120.300 -0.101 0.000 2.352 16 Y HA -0.075 4.473 4.550 -0.003 0.000 0.292 16 Y C 2.036 177.925 175.900 -0.018 0.000 1.136 16 Y CA 0.639 58.699 58.100 -0.067 0.000 1.227 16 Y CB -0.423 38.030 38.460 -0.011 0.000 0.991 16 Y HN 0.292 nan 8.280 nan 0.000 0.545 17 N N 0.977 119.592 118.700 -0.141 0.000 2.244 17 N HA -0.078 4.660 4.740 -0.003 0.000 0.183 17 N C 2.047 177.562 175.510 0.008 0.000 1.016 17 N CA 1.309 54.364 53.050 0.008 0.000 0.866 17 N CB -0.529 37.893 38.487 -0.108 0.000 0.980 17 N HN 0.629 nan 8.380 nan 0.000 0.430 18 G N 1.447 110.220 108.800 -0.046 0.000 2.394 18 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.214 18 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.214 18 G C 1.558 176.475 174.900 0.027 0.000 1.176 18 G CA 0.204 45.297 45.100 -0.011 0.000 0.786 18 G HN 0.209 nan 8.290 nan 0.000 0.533 19 L N 1.601 122.832 121.223 0.013 0.000 2.081 19 L HA 0.028 4.366 4.340 -0.003 0.000 0.212 19 L C 2.939 179.881 176.870 0.122 0.000 1.080 19 L CA 2.128 56.996 54.840 0.047 0.000 0.754 19 L CB -0.636 41.389 42.059 -0.057 0.000 0.893 19 L HN 0.242 nan 8.230 nan 0.000 0.433 20 A N -1.088 121.795 122.820 0.104 0.000 1.969 20 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 20 A C 2.136 179.793 177.584 0.122 0.000 1.169 20 A CA 1.452 53.556 52.037 0.113 0.000 0.635 20 A CB -0.528 18.544 19.000 0.120 0.000 0.810 20 A HN 0.603 nan 8.150 nan 0.000 0.445 21 E N -0.192 120.072 120.200 0.106 0.000 2.118 21 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 21 E C 1.950 178.639 176.600 0.149 0.000 0.992 21 E CA 1.382 57.845 56.400 0.105 0.000 0.804 21 E CB -0.292 29.453 29.700 0.075 0.000 0.741 21 E HN 0.438 nan 8.360 nan 0.000 0.458 22 V N 0.830 120.851 119.914 0.178 0.000 2.343 22 V HA -0.206 3.912 4.120 -0.003 0.000 0.247 22 V C 2.398 178.727 176.094 0.391 0.000 1.051 22 V CA 1.953 64.408 62.300 0.259 0.000 1.036 22 V CB -1.084 30.881 31.823 0.236 0.000 0.654 22 V HN 0.405 nan 8.190 nan 0.000 0.451 23 G N -0.050 108.958 108.800 0.347 0.000 2.440 23 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.218 23 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.218 23 G C 1.656 176.704 174.900 0.246 0.000 1.154 23 G CA 0.977 46.235 45.100 0.262 0.000 0.767 23 G HN 0.494 nan 8.290 nan 0.000 0.552 24 K N 0.106 120.619 120.400 0.188 0.000 2.057 24 K HA -0.068 4.250 4.320 -0.003 0.000 0.207 24 K C 2.452 179.158 176.600 0.177 0.000 1.049 24 K CA 1.318 57.694 56.287 0.148 0.000 0.931 24 K CB -0.128 32.439 32.500 0.112 0.000 0.714 24 K HN 0.128 nan 8.250 nan 0.000 0.440 25 K N 0.791 121.328 120.400 0.228 0.000 2.152 25 K HA -0.153 4.165 4.320 -0.003 0.000 0.206 25 K C 1.739 178.548 176.600 0.347 0.000 1.048 25 K CA 1.127 57.575 56.287 0.268 0.000 0.933 25 K CB -0.314 32.367 32.500 0.302 0.000 0.721 25 K HN 0.049 nan 8.250 nan 0.000 0.447 26 F N 1.337 121.367 119.950 0.134 0.000 2.113 26 F HA -0.054 4.471 4.527 -0.003 0.000 0.297 26 F C 2.173 177.930 175.800 -0.072 0.000 1.103 26 F CA 1.845 59.751 58.000 -0.157 0.000 1.248 26 F CB -0.373 38.521 39.000 -0.175 0.000 0.999 26 F HN 0.228 nan 8.300 nan 0.000 0.475 27 E N 0.419 120.643 120.200 0.040 0.000 2.077 27 E HA -0.307 4.041 4.350 -0.003 0.000 0.193 27 E C 2.265 178.822 176.600 -0.071 0.000 0.989 27 E CA 1.455 57.819 56.400 -0.058 0.000 0.800 27 E CB -0.322 29.397 29.700 0.032 0.000 0.746 27 E HN 0.403 nan 8.360 nan 0.000 0.452 28 K N -0.148 120.254 120.400 0.003 0.000 2.281 28 K HA -0.171 4.147 4.320 -0.003 0.000 0.203 28 K C 0.796 177.391 176.600 -0.009 0.000 1.046 28 K CA 1.790 58.084 56.287 0.013 0.000 0.938 28 K CB 0.172 32.706 32.500 0.056 0.000 0.737 28 K HN 0.134 nan 8.250 nan 0.000 0.458 29 D N -1.534 118.840 120.400 -0.044 0.000 2.380 29 D HA -0.031 4.608 4.640 -0.003 0.000 0.212 29 D C 1.489 177.692 176.300 -0.161 0.000 1.021 29 D CA 1.273 55.245 54.000 -0.047 0.000 0.884 29 D CB 0.726 41.578 40.800 0.087 0.000 1.001 29 D HN 0.390 nan 8.370 nan 0.000 0.506 30 T N -4.370 109.986 114.554 -0.331 0.000 2.954 30 T HA 0.374 4.722 4.350 -0.003 0.000 0.252 30 T C 1.722 176.282 174.700 -0.233 0.000 0.983 30 T CA 0.789 62.674 62.100 -0.358 0.000 0.941 30 T CB 1.031 69.472 68.868 -0.711 0.000 1.141 30 T HN 0.114 nan 8.240 nan 0.000 0.500 31 G N 1.497 110.180 108.800 -0.195 0.000 2.199 31 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.254 31 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.254 31 G C -0.123 174.722 174.900 -0.091 0.000 0.982 31 G CA 0.003 45.039 45.100 -0.106 0.000 0.632 31 G HN 0.584 nan 8.290 nan 0.000 0.529 32 I N 1.755 122.240 120.570 -0.143 0.000 2.436 32 I HA 0.299 4.467 4.170 -0.003 0.000 0.289 32 I C 0.817 176.953 176.117 0.032 0.000 1.083 32 I CA -0.256 61.019 61.300 -0.042 0.000 1.372 32 I CB 1.241 39.249 38.000 0.014 0.000 1.408 32 I HN 0.213 nan 8.210 nan 0.000 0.516 33 K N 5.710 126.127 120.400 0.027 0.000 2.339 33 K HA 0.415 4.733 4.320 -0.003 0.000 0.286 33 K C -1.079 175.540 176.600 0.031 0.000 1.050 33 K CA -0.332 55.975 56.287 0.033 0.000 0.956 33 K CB 0.629 33.137 32.500 0.013 0.000 0.990 33 K HN 0.405 nan 8.250 nan 0.000 0.475 34 V N 4.255 124.184 119.914 0.025 0.000 2.370 34 V HA 0.236 4.354 4.120 -0.003 0.000 0.283 34 V C -0.354 175.712 176.094 -0.047 0.000 1.023 34 V CA -0.661 61.600 62.300 -0.065 0.000 0.857 34 V CB 1.674 33.398 31.823 -0.164 0.000 0.985 34 V HN 0.841 nan 8.190 nan 0.000 0.443 35 T N 4.740 119.264 114.554 -0.050 0.000 2.797 35 T HA 0.598 4.947 4.350 -0.003 0.000 0.279 35 T C -0.378 174.325 174.700 0.006 0.000 0.991 35 T CA -0.337 61.757 62.100 -0.010 0.000 0.979 35 T CB 1.586 70.457 68.868 0.006 0.000 0.943 35 T HN 0.357 nan 8.240 nan 0.000 0.444 36 V N 4.030 123.958 119.914 0.023 0.000 2.459 36 V HA 0.551 4.670 4.120 -0.003 0.000 0.295 36 V C -0.113 175.987 176.094 0.010 0.000 1.029 36 V CA -0.842 61.490 62.300 0.053 0.000 0.874 36 V CB 1.636 33.498 31.823 0.065 0.000 0.985 36 V HN 0.869 nan 8.190 nan 0.000 0.438 37 E N 2.553 122.771 120.200 0.029 0.000 2.369 37 E HA 0.625 4.973 4.350 -0.003 0.000 0.270 37 E C -1.475 174.963 176.600 -0.270 0.000 0.909 37 E CA -0.902 55.366 56.400 -0.219 0.000 0.775 37 E CB 2.412 31.992 29.700 -0.200 0.000 1.270 37 E HN 1.018 nan 8.360 nan 0.000 0.445 38 H N -1.175 117.665 119.070 -0.383 0.000 2.448 38 H HA 0.331 4.885 4.556 -0.003 0.000 0.237 38 H C -2.718 172.389 175.328 -0.369 0.000 1.391 38 H CA -2.248 53.587 56.048 -0.356 0.000 1.477 38 H CB -0.163 29.358 29.762 -0.402 0.000 1.520 38 H HN 0.180 nan 8.280 nan 0.000 0.502 39 P HA 0.082 nan 4.420 nan 0.000 0.272 39 P C -0.410 176.747 177.300 -0.237 0.000 1.223 39 P CA -0.287 62.546 63.100 -0.445 0.000 0.784 39 P CB 1.391 32.619 31.700 -0.786 0.000 0.923 40 D N 2.020 122.314 120.400 -0.176 0.000 2.414 40 D HA 0.015 4.654 4.640 -0.003 0.000 0.242 40 D C 0.505 176.743 176.300 -0.103 0.000 1.129 40 D CA 0.178 54.116 54.000 -0.103 0.000 0.885 40 D CB 0.302 41.053 40.800 -0.081 0.000 1.198 40 D HN 0.346 nan 8.370 nan 0.000 0.437 41 K N 0.696 121.058 120.400 -0.063 0.000 3.148 41 K HA -0.229 4.089 4.320 -0.003 0.000 0.267 41 K C 1.236 177.765 176.600 -0.117 0.000 0.996 41 K CA -0.002 56.239 56.287 -0.075 0.000 0.737 41 K CB -1.461 31.001 32.500 -0.064 0.000 1.308 41 K HN 0.360 nan 8.250 nan 0.000 0.470 42 L N -0.180 120.979 121.223 -0.107 0.000 2.083 42 L HA -0.154 4.184 4.340 -0.003 0.000 0.209 42 L C 2.370 179.159 176.870 -0.135 0.000 1.083 42 L CA 2.002 56.790 54.840 -0.085 0.000 0.752 42 L CB -0.597 41.463 42.059 0.001 0.000 0.899 42 L HN 0.353 nan 8.230 nan 0.000 0.433 43 E N 0.927 120.819 120.200 -0.514 0.000 2.267 43 E HA -0.308 4.040 4.350 -0.003 0.000 0.197 43 E C 1.769 178.202 176.600 -0.278 0.000 0.998 43 E CA 1.868 57.808 56.400 -0.766 0.000 0.830 43 E CB -0.362 28.246 29.700 -1.820 0.000 0.751 43 E HN 0.859 nan 8.360 nan 0.000 0.491 44 E N 0.086 120.169 120.200 -0.196 0.000 2.102 44 E HA -0.032 4.316 4.350 -0.003 0.000 0.190 44 E C 1.885 178.464 176.600 -0.034 0.000 0.971 44 E CA 0.275 56.625 56.400 -0.084 0.000 0.821 44 E CB 0.271 29.927 29.700 -0.073 0.000 0.777 44 E HN 0.001 nan 8.360 nan 0.000 0.460 45 K N 0.405 120.798 120.400 -0.011 0.000 2.062 45 K HA -0.112 4.206 4.320 -0.003 0.000 0.205 45 K C 1.914 178.582 176.600 0.112 0.000 1.051 45 K CA 0.627 56.940 56.287 0.043 0.000 0.941 45 K CB -0.665 31.855 32.500 0.032 0.000 0.719 45 K HN 0.129 nan 8.250 nan 0.000 0.440 46 F N 2.781 122.750 119.950 0.033 0.000 2.045 46 F HA -0.214 4.311 4.527 -0.003 0.000 0.297 46 F C -1.024 174.615 175.800 -0.268 0.000 1.114 46 F CA 1.593 59.532 58.000 -0.102 0.000 1.207 46 F CB -1.400 37.406 39.000 -0.322 0.000 0.964 46 F HN 0.051 nan 8.300 nan 0.000 0.486 47 P HA -0.225 nan 4.420 nan 0.000 0.216 47 P C 1.428 178.536 177.300 -0.320 0.000 1.153 47 P CA 2.501 65.349 63.100 -0.421 0.000 0.858 47 P CB -0.239 31.390 31.700 -0.117 0.000 0.789 48 Q N -0.476 119.208 119.800 -0.195 0.000 1.993 48 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 48 Q C 2.236 178.135 176.000 -0.168 0.000 0.984 48 Q CA 2.048 57.770 55.803 -0.136 0.000 0.837 48 Q CB -1.314 27.381 28.738 -0.073 0.000 0.902 48 Q HN 0.237 nan 8.270 nan 0.000 0.423 49 V N -1.048 118.764 119.914 -0.170 0.000 2.358 49 V HA -0.120 3.998 4.120 -0.003 0.000 0.246 49 V C 2.290 178.210 176.094 -0.291 0.000 1.047 49 V CA 1.740 63.940 62.300 -0.166 0.000 1.035 49 V CB -1.316 30.468 31.823 -0.066 0.000 0.658 49 V HN 0.312 nan 8.190 nan 0.000 0.452 50 A N 0.647 123.150 122.820 -0.529 0.000 2.019 50 A HA 0.085 4.403 4.320 -0.003 0.000 0.219 50 A C 2.449 179.799 177.584 -0.390 0.000 1.164 50 A CA 2.179 53.839 52.037 -0.628 0.000 0.644 50 A CB -0.958 17.274 19.000 -1.280 0.000 0.805 50 A HN 1.015 nan 8.150 nan 0.000 0.449 51 A N -0.977 121.654 122.820 -0.316 0.000 1.930 51 A HA -0.047 4.272 4.320 -0.003 0.000 0.217 51 A C 2.158 179.656 177.584 -0.142 0.000 1.175 51 A CA 2.020 53.941 52.037 -0.193 0.000 0.627 51 A CB -0.991 17.922 19.000 -0.146 0.000 0.815 51 A HN 0.409 nan 8.150 nan 0.000 0.443 52 T N -0.937 113.531 114.554 -0.143 0.000 3.085 52 T HA 0.319 4.667 4.350 -0.003 0.000 0.263 52 T C 1.368 176.005 174.700 -0.105 0.000 1.127 52 T CA 1.172 63.210 62.100 -0.104 0.000 1.103 52 T CB -0.060 68.754 68.868 -0.090 0.000 0.921 52 T HN 1.454 nan 8.240 nan 0.000 0.510 53 G N 1.590 110.306 108.800 -0.141 0.000 2.131 53 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.223 53 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.223 53 G C -0.411 174.408 174.900 -0.136 0.000 0.990 53 G CA -0.038 44.986 45.100 -0.127 0.000 0.671 53 G HN 0.517 nan 8.290 nan 0.000 0.521 54 D N -0.754 119.547 120.400 -0.165 0.000 2.588 54 D HA 0.771 5.409 4.640 -0.003 0.000 0.268 54 D C 0.876 177.026 176.300 -0.249 0.000 1.176 54 D CA 0.793 54.699 54.000 -0.158 0.000 1.080 54 D CB 1.022 41.760 40.800 -0.104 0.000 1.186 54 D HN 1.322 nan 8.370 nan 0.000 0.619 55 G N -0.627 108.019 108.800 -0.257 0.000 2.498 55 G HA2 0.016 3.974 3.960 -0.003 0.000 0.651 55 G HA3 0.016 3.974 3.960 -0.003 0.000 0.651 55 G C -2.871 171.676 174.900 -0.589 0.000 1.284 55 G CA -0.871 43.922 45.100 -0.512 0.000 0.950 55 G HN 0.426 nan 8.290 nan 0.000 0.511 56 P HA 0.324 nan 4.420 nan 0.000 0.277 56 P C -0.052 177.039 177.300 -0.349 0.000 1.271 56 P CA -0.137 62.519 63.100 -0.740 0.000 0.795 56 P CB 1.153 32.104 31.700 -1.249 0.000 1.101 57 D N -0.525 119.736 120.400 -0.232 0.000 2.120 57 D HA 0.030 4.668 4.640 -0.003 0.000 0.202 57 D C 0.608 176.842 176.300 -0.111 0.000 0.972 57 D CA 1.310 55.230 54.000 -0.134 0.000 0.837 57 D CB 0.211 40.945 40.800 -0.111 0.000 0.989 57 D HN 0.222 nan 8.370 nan 0.000 0.469 58 I N 1.266 121.765 120.570 -0.118 0.000 2.441 58 I HA 0.321 4.489 4.170 -0.003 0.000 0.295 58 I C -0.201 175.866 176.117 -0.083 0.000 0.994 58 I CA -0.925 60.327 61.300 -0.079 0.000 1.144 58 I CB 1.943 39.946 38.000 0.004 0.000 1.314 58 I HN -0.143 nan 8.210 nan 0.000 0.445 59 I N 6.153 126.625 120.570 -0.164 0.000 2.447 59 I HA 0.493 4.661 4.170 -0.003 0.000 0.287 59 I C -1.546 174.602 176.117 0.051 0.000 1.023 59 I CA -0.225 60.966 61.300 -0.181 0.000 1.083 59 I CB 1.178 38.612 38.000 -0.943 0.000 1.245 59 I HN 0.196 nan 8.210 nan 0.000 0.434 60 F N 7.791 127.866 119.950 0.208 0.000 2.427 60 F HA 0.626 5.151 4.527 -0.003 0.000 0.346 60 F C -0.330 175.740 175.800 0.450 0.000 1.120 60 F CA 0.027 58.212 58.000 0.309 0.000 1.033 60 F CB 1.167 40.284 39.000 0.195 0.000 1.126 60 F HN 0.470 nan 8.300 nan 0.000 0.462 61 W N 1.744 123.307 121.300 0.437 0.000 2.926 61 W HA 0.599 5.257 4.660 -0.003 0.000 0.361 61 W C -1.485 175.200 176.519 0.278 0.000 1.195 61 W CA -1.247 56.288 57.345 0.317 0.000 1.177 61 W CB 1.319 30.953 29.460 0.291 0.000 1.453 61 W HN 0.587 nan 8.180 nan 0.000 0.571 62 A N 2.342 125.001 122.820 -0.268 0.000 2.462 62 A HA 0.109 4.427 4.320 -0.003 0.000 0.243 62 A C 1.406 179.112 177.584 0.203 0.000 1.076 62 A CA 0.782 52.766 52.037 -0.089 0.000 0.773 62 A CB -0.114 18.701 19.000 -0.308 0.000 1.010 62 A HN 0.781 nan 8.150 nan 0.000 0.493 63 H N 2.149 121.236 119.070 0.027 0.000 2.466 63 H HA -0.215 4.339 4.556 -0.003 0.000 0.297 63 H C 1.078 176.505 175.328 0.166 0.000 1.113 63 H CA 1.667 57.692 56.048 -0.039 0.000 1.273 63 H CB -0.558 29.136 29.762 -0.114 0.000 1.371 63 H HN 0.822 nan 8.280 nan 0.000 0.528 64 D N 1.132 121.266 120.400 -0.443 0.000 2.271 64 D HA -0.192 4.446 4.640 -0.003 0.000 0.207 64 D C 1.854 178.126 176.300 -0.047 0.000 0.983 64 D CA 0.683 54.556 54.000 -0.212 0.000 0.878 64 D CB -0.299 40.399 40.800 -0.170 0.000 0.920 64 D HN 0.319 nan 8.370 nan 0.000 0.479 65 R N -0.666 119.849 120.500 0.025 0.000 2.173 65 R HA 0.072 4.410 4.340 -0.003 0.000 0.208 65 R C 2.168 177.959 176.300 -0.847 0.000 1.035 65 R CA 0.086 55.929 56.100 -0.430 0.000 1.004 65 R CB -0.627 29.288 30.300 -0.642 0.000 0.917 65 R HN 0.240 nan 8.270 nan 0.000 0.462 66 F N 0.648 120.300 119.950 -0.497 0.000 2.250 66 F HA -0.065 4.460 4.527 -0.003 0.000 0.301 66 F C 2.451 178.057 175.800 -0.324 0.000 1.077 66 F CA 1.282 59.108 58.000 -0.288 0.000 1.348 66 F CB -1.018 37.969 39.000 -0.021 0.000 1.040 66 F HN 0.130 nan 8.300 nan 0.000 0.509 67 G N -0.094 108.551 108.800 -0.257 0.000 2.421 67 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.216 67 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.216 67 G C 2.095 176.580 174.900 -0.692 0.000 1.171 67 G CA 0.861 45.536 45.100 -0.709 0.000 0.775 67 G HN 0.497 nan 8.290 nan 0.000 0.543 68 G N -0.402 108.138 108.800 -0.435 0.000 2.408 68 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.217 68 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.217 68 G C 1.627 176.470 174.900 -0.095 0.000 1.150 68 G CA 0.957 45.889 45.100 -0.280 0.000 0.776 68 G HN 0.377 nan 8.290 nan 0.000 0.542 69 Y N 1.270 121.476 120.300 -0.156 0.000 2.163 69 Y HA 0.087 4.635 4.550 -0.003 0.000 0.288 69 Y C 3.125 178.991 175.900 -0.056 0.000 1.136 69 Y CA 0.071 58.121 58.100 -0.084 0.000 1.147 69 Y CB -1.227 37.185 38.460 -0.081 0.000 0.987 69 Y HN 0.255 nan 8.280 nan 0.000 0.509 70 A N 0.011 122.883 122.820 0.088 0.000 1.908 70 A HA -0.287 4.031 4.320 -0.003 0.000 0.218 70 A C 2.315 179.958 177.584 0.098 0.000 1.181 70 A CA 1.970 54.066 52.037 0.098 0.000 0.627 70 A CB -0.951 18.107 19.000 0.097 0.000 0.818 70 A HN 0.543 nan 8.150 nan 0.000 0.445 71 Q N -0.144 119.653 119.800 -0.005 0.000 2.096 71 Q HA -0.147 4.192 4.340 -0.003 0.000 0.204 71 Q C 1.618 177.641 176.000 0.038 0.000 0.982 71 Q CA 1.816 57.660 55.803 0.068 0.000 0.850 71 Q CB -0.174 28.548 28.738 -0.027 0.000 0.901 71 Q HN 0.557 nan 8.270 nan 0.000 0.422 72 S N -0.338 115.373 115.700 0.018 0.000 2.660 72 S HA 0.115 4.583 4.470 -0.003 0.000 0.223 72 S C 0.810 175.421 174.600 0.018 0.000 0.963 72 S CA 0.532 58.740 58.200 0.014 0.000 0.932 72 S CB -0.041 63.165 63.200 0.010 0.000 0.775 72 S HN 0.699 nan 8.310 nan 0.000 0.531 73 G N 1.536 110.364 108.800 0.047 0.000 2.305 73 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.287 73 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.287 73 G C 0.412 175.323 174.900 0.018 0.000 1.036 73 G CA 0.400 45.527 45.100 0.046 0.000 0.887 73 G HN 0.567 nan 8.290 nan 0.000 0.505 74 L N -1.632 119.606 121.223 0.024 0.000 2.616 74 L HA 0.411 4.749 4.340 -0.003 0.000 0.229 74 L C 1.298 178.213 176.870 0.075 0.000 1.110 74 L CA 0.118 54.938 54.840 -0.032 0.000 0.884 74 L CB 0.059 42.023 42.059 -0.158 0.000 1.115 74 L HN 0.221 nan 8.230 nan 0.000 0.481 75 L N -0.126 121.174 121.223 0.129 0.000 2.330 75 L HA 0.690 5.028 4.340 -0.003 0.000 0.271 75 L C 0.074 177.019 176.870 0.124 0.000 1.013 75 L CA -0.604 54.333 54.840 0.162 0.000 0.816 75 L CB 1.944 44.139 42.059 0.227 0.000 1.287 75 L HN -0.094 nan 8.230 nan 0.000 0.435 76 A N 1.182 124.072 122.820 0.116 0.000 2.295 76 A HA 0.367 4.685 4.320 -0.003 0.000 0.318 76 A C -0.354 177.289 177.584 0.100 0.000 1.134 76 A CA -0.442 51.650 52.037 0.091 0.000 0.827 76 A CB 0.807 19.853 19.000 0.077 0.000 1.136 76 A HN 0.760 nan 8.150 nan 0.000 0.493 77 E N 1.641 121.886 120.200 0.076 0.000 2.180 77 E HA 0.342 4.690 4.350 -0.003 0.000 0.283 77 E C -0.010 176.617 176.600 0.045 0.000 1.061 77 E CA -0.337 56.099 56.400 0.060 0.000 0.861 77 E CB 0.213 29.939 29.700 0.043 0.000 1.056 77 E HN 0.562 nan 8.360 nan 0.000 0.407 78 I N 1.869 122.451 120.570 0.021 0.000 2.779 78 I HA 0.230 4.398 4.170 -0.003 0.000 0.285 78 I C 0.289 176.382 176.117 -0.040 0.000 1.134 78 I CA -0.403 60.898 61.300 0.002 0.000 1.398 78 I CB 1.228 39.102 38.000 -0.211 0.000 1.404 78 I HN 0.405 nan 8.210 nan 0.000 0.587 79 T N 1.699 116.256 114.554 0.006 0.000 3.466 79 T HA 0.547 4.895 4.350 -0.003 0.000 0.297 79 T C -2.563 172.122 174.700 -0.024 0.000 1.640 79 T CA -1.405 60.681 62.100 -0.022 0.000 1.631 79 T CB -0.003 68.866 68.868 0.003 0.000 0.928 79 T HN 0.526 nan 8.240 nan 0.000 0.688 80 P HA 0.427 nan 4.420 nan 0.000 0.284 80 P C -0.369 176.906 177.300 -0.041 0.000 1.253 80 P CA -0.313 62.766 63.100 -0.035 0.000 0.800 80 P CB 0.860 32.584 31.700 0.039 0.000 0.961 81 D N 0.190 120.607 120.400 0.027 0.000 2.423 81 D HA 0.146 4.785 4.640 -0.003 0.000 0.255 81 D C 1.167 177.480 176.300 0.022 0.000 1.174 81 D CA -0.669 53.337 54.000 0.011 0.000 1.008 81 D CB 0.792 41.611 40.800 0.031 0.000 1.101 81 D HN 0.195 nan 8.370 nan 0.000 0.516 82 K N -0.131 120.260 120.400 -0.015 0.000 2.074 82 K HA -0.275 4.043 4.320 -0.003 0.000 0.209 82 K C 1.981 178.597 176.600 0.027 0.000 1.048 82 K CA 1.573 57.844 56.287 -0.026 0.000 0.926 82 K CB -0.544 31.940 32.500 -0.027 0.000 0.713 82 K HN 0.517 nan 8.250 nan 0.000 0.444 83 A N 0.613 123.470 122.820 0.061 0.000 1.903 83 A HA -0.229 4.089 4.320 -0.003 0.000 0.219 83 A C 2.040 179.701 177.584 0.129 0.000 1.191 83 A CA 1.812 53.899 52.037 0.083 0.000 0.638 83 A CB -0.857 18.200 19.000 0.095 0.000 0.823 83 A HN 0.544 nan 8.150 nan 0.000 0.451 84 F N 0.184 120.163 119.950 0.048 0.000 2.149 84 F HA -0.089 4.437 4.527 -0.003 0.000 0.294 84 F C 2.565 178.477 175.800 0.186 0.000 1.095 84 F CA 1.811 59.882 58.000 0.118 0.000 1.276 84 F CB -0.313 38.780 39.000 0.156 0.000 1.023 84 F HN 0.266 nan 8.300 nan 0.000 0.480 85 Q N -0.163 119.770 119.800 0.222 0.000 2.308 85 Q HA -0.249 4.089 4.340 -0.003 0.000 0.209 85 Q C 1.152 177.246 176.000 0.156 0.000 0.985 85 Q CA 1.896 57.712 55.803 0.022 0.000 0.881 85 Q CB -0.378 28.063 28.738 -0.495 0.000 0.917 85 Q HN 0.509 nan 8.270 nan 0.000 0.443 86 D N -0.085 120.343 120.400 0.048 0.000 2.347 86 D HA -0.037 4.601 4.640 -0.003 0.000 0.213 86 D C 1.095 177.374 176.300 -0.035 0.000 0.985 86 D CA 0.594 54.608 54.000 0.024 0.000 0.879 86 D CB 0.208 41.007 40.800 -0.001 0.000 0.919 86 D HN 0.101 nan 8.370 nan 0.000 0.526 87 K N -0.242 120.094 120.400 -0.107 0.000 2.366 87 K HA 0.101 4.420 4.320 -0.003 0.000 0.198 87 K C 0.324 176.773 176.600 -0.251 0.000 1.044 87 K CA 0.515 56.670 56.287 -0.220 0.000 0.973 87 K CB 0.456 32.729 32.500 -0.379 0.000 0.767 87 K HN 0.164 nan 8.250 nan 0.000 0.475 88 L N -0.240 120.896 121.223 -0.145 0.000 2.303 88 L HA 0.367 4.705 4.340 -0.003 0.000 0.266 88 L C -0.380 176.402 176.870 -0.146 0.000 1.011 88 L CA -1.418 53.285 54.840 -0.229 0.000 0.818 88 L CB 0.594 42.418 42.059 -0.392 0.000 1.326 88 L HN -0.114 nan 8.230 nan 0.000 0.435 89 Y N 1.826 122.093 120.300 -0.055 0.000 2.465 89 Y HA 0.073 4.621 4.550 -0.003 0.000 0.331 89 Y C -1.244 174.710 175.900 0.090 0.000 1.102 89 Y CA -1.330 56.824 58.100 0.089 0.000 1.358 89 Y CB 0.116 38.713 38.460 0.229 0.000 1.213 89 Y HN 0.399 nan 8.280 nan 0.000 0.525 90 P HA -0.295 nan 4.420 nan 0.000 0.217 90 P C 1.467 178.963 177.300 0.326 0.000 1.151 90 P CA 1.822 65.180 63.100 0.430 0.000 0.849 90 P CB -0.215 31.676 31.700 0.318 0.000 0.787 91 F N 1.147 121.196 119.950 0.164 0.000 2.333 91 F HA -0.094 4.432 4.527 -0.003 0.000 0.300 91 F C 1.965 177.781 175.800 0.026 0.000 1.083 91 F CA 1.619 59.669 58.000 0.083 0.000 1.395 91 F CB -2.280 36.744 39.000 0.040 0.000 1.056 91 F HN -0.039 nan 8.300 nan 0.000 0.529 92 T N -2.920 111.142 114.554 -0.820 0.000 2.851 92 T HA -0.181 4.167 4.350 -0.003 0.000 0.262 92 T C 1.671 176.125 174.700 -0.411 0.000 1.043 92 T CA 1.118 62.725 62.100 -0.822 0.000 1.140 92 T CB -1.288 67.079 68.868 -0.835 0.000 0.872 92 T HN 0.535 nan 8.240 nan 0.000 0.446 93 W N 2.267 123.461 121.300 -0.177 0.000 2.342 93 W HA -0.011 4.647 4.660 -0.003 0.000 0.297 93 W C 2.278 178.750 176.519 -0.079 0.000 1.213 93 W CA 0.549 57.832 57.345 -0.103 0.000 1.251 93 W CB -0.227 29.203 29.460 -0.050 0.000 1.136 93 W HN 0.268 nan 8.180 nan 0.000 0.526 94 D N 0.196 120.696 120.400 0.167 0.000 2.104 94 D HA -0.202 4.436 4.640 -0.003 0.000 0.194 94 D C 2.227 178.561 176.300 0.057 0.000 0.994 94 D CA 1.890 55.963 54.000 0.120 0.000 0.830 94 D CB -0.882 39.994 40.800 0.126 0.000 0.959 94 D HN 0.155 nan 8.370 nan 0.000 0.452 95 A N 0.957 123.735 122.820 -0.070 0.000 1.948 95 A HA -0.171 4.147 4.320 -0.003 0.000 0.220 95 A C 2.249 179.801 177.584 -0.053 0.000 1.177 95 A CA 2.007 53.925 52.037 -0.199 0.000 0.636 95 A CB -0.625 18.025 19.000 -0.583 0.000 0.815 95 A HN 0.264 nan 8.150 nan 0.000 0.449 96 V N -3.208 116.686 119.914 -0.033 0.000 3.421 96 V HA 0.329 4.447 4.120 -0.003 0.000 0.316 96 V C 0.621 176.786 176.094 0.119 0.000 1.347 96 V CA -0.084 62.225 62.300 0.015 0.000 1.183 96 V CB -0.947 30.846 31.823 -0.051 0.000 1.092 96 V HN 0.403 nan 8.190 nan 0.000 0.433 97 R N 0.849 121.438 120.500 0.147 0.000 2.255 97 R HA 0.462 4.800 4.340 -0.003 0.000 0.326 97 R C -1.730 174.707 176.300 0.227 0.000 0.986 97 R CA -0.705 55.490 56.100 0.160 0.000 0.847 97 R CB 1.195 31.570 30.300 0.125 0.000 1.111 97 R HN 0.484 nan 8.270 nan 0.000 0.452 98 Y N 4.812 125.158 120.300 0.077 0.000 2.329 98 Y HA 0.190 4.738 4.550 -0.003 0.000 0.328 98 Y C -0.661 175.275 175.900 0.060 0.000 0.992 98 Y CA -1.099 57.048 58.100 0.079 0.000 1.151 98 Y CB 1.087 39.602 38.460 0.091 0.000 1.150 98 Y HN 0.861 nan 8.280 nan 0.000 0.450 99 N N 4.106 122.505 118.700 -0.501 0.000 2.758 99 N HA -0.181 4.557 4.740 -0.003 0.000 0.248 99 N C 0.908 176.323 175.510 -0.158 0.000 1.076 99 N CA 1.775 54.579 53.050 -0.411 0.000 0.696 99 N CB -1.113 37.044 38.487 -0.551 0.000 0.979 99 N HN 1.351 nan 8.380 nan 0.000 0.550 100 G N -1.803 106.950 108.800 -0.079 0.000 2.245 100 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.264 100 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.264 100 G C 0.141 175.034 174.900 -0.012 0.000 0.985 100 G CA 1.066 46.146 45.100 -0.033 0.000 0.625 100 G HN 0.550 nan 8.290 nan 0.000 0.536 101 K N 0.006 120.410 120.400 0.005 0.000 2.123 101 K HA 0.686 5.004 4.320 -0.003 0.000 0.259 101 K C 0.215 176.854 176.600 0.065 0.000 0.960 101 K CA -0.858 55.446 56.287 0.027 0.000 0.872 101 K CB 1.653 34.178 32.500 0.041 0.000 1.079 101 K HN 0.113 nan 8.250 nan 0.000 0.440 102 L N 4.576 125.817 121.223 0.031 0.000 2.281 102 L HA 0.270 4.608 4.340 -0.003 0.000 0.285 102 L C 1.111 178.016 176.870 0.058 0.000 1.074 102 L CA -0.122 54.746 54.840 0.046 0.000 0.817 102 L CB 0.397 42.440 42.059 -0.027 0.000 1.168 102 L HN 0.722 nan 8.230 nan 0.000 0.434 103 I N 0.130 120.765 120.570 0.107 0.000 4.018 103 I HA 0.586 4.754 4.170 -0.003 0.000 0.337 103 I C 0.452 176.653 176.117 0.141 0.000 1.327 103 I CA -0.124 61.266 61.300 0.149 0.000 1.100 103 I CB 0.437 38.579 38.000 0.236 0.000 1.025 103 I HN 0.527 nan 8.210 nan 0.000 0.396 104 A N 0.134 122.968 122.820 0.023 0.000 2.567 104 A HA 0.620 4.938 4.320 -0.003 0.000 0.291 104 A C -2.043 175.478 177.584 -0.105 0.000 1.048 104 A CA -0.490 51.535 52.037 -0.020 0.000 0.661 104 A CB 0.418 19.296 19.000 -0.204 0.000 1.288 104 A HN 0.154 nan 8.150 nan 0.000 0.424 105 Y N 0.656 120.921 120.300 -0.058 0.000 2.350 105 Y HA 0.458 5.006 4.550 -0.003 0.000 0.340 105 Y C -2.227 173.530 175.900 -0.238 0.000 1.006 105 Y CA -1.873 56.185 58.100 -0.069 0.000 1.166 105 Y CB 0.872 39.337 38.460 0.008 0.000 1.168 105 Y HN 0.356 nan 8.280 nan 0.000 0.502 106 P HA 0.059 nan 4.420 nan 0.000 0.271 106 P C 0.065 177.248 177.300 -0.196 0.000 1.216 106 P CA 0.237 63.132 63.100 -0.342 0.000 0.771 106 P CB 0.969 32.302 31.700 -0.612 0.000 0.864 107 I N 1.444 121.957 120.570 -0.095 0.000 3.443 107 I HA 0.376 4.545 4.170 -0.003 0.000 0.277 107 I C 0.852 176.975 176.117 0.009 0.000 1.169 107 I CA 0.467 61.772 61.300 0.009 0.000 1.419 107 I CB -0.724 37.358 38.000 0.136 0.000 1.331 107 I HN 0.302 nan 8.210 nan 0.000 0.458 108 A N 0.338 123.159 122.820 0.001 0.000 2.599 108 A HA 0.600 4.919 4.320 -0.003 0.000 0.294 108 A C -1.276 176.327 177.584 0.030 0.000 1.055 108 A CA -0.405 51.649 52.037 0.029 0.000 0.683 108 A CB 1.100 20.146 19.000 0.077 0.000 1.278 108 A HN -0.183 nan 8.150 nan 0.000 0.412 109 V N 1.702 121.651 119.914 0.058 0.000 2.465 109 V HA 0.439 4.557 4.120 -0.003 0.000 0.279 109 V C 0.020 176.194 176.094 0.133 0.000 1.045 109 V CA -0.093 62.269 62.300 0.103 0.000 0.938 109 V CB 1.033 32.953 31.823 0.162 0.000 0.986 109 V HN 0.875 nan 8.190 nan 0.000 0.467 110 E N 3.066 123.371 120.200 0.175 0.000 2.227 110 E HA 0.858 5.206 4.350 -0.003 0.000 0.268 110 E C -0.672 176.061 176.600 0.222 0.000 0.907 110 E CA -0.881 55.643 56.400 0.206 0.000 0.786 110 E CB 2.406 32.300 29.700 0.323 0.000 1.191 110 E HN 0.816 nan 8.360 nan 0.000 0.411 111 A N 2.519 125.432 122.820 0.154 0.000 2.512 111 A HA 0.362 4.680 4.320 -0.003 0.000 0.294 111 A C -1.047 176.554 177.584 0.028 0.000 1.054 111 A CA -0.770 51.339 52.037 0.119 0.000 0.756 111 A CB 0.635 19.701 19.000 0.110 0.000 1.293 111 A HN 0.545 nan 8.150 nan 0.000 0.395 112 L N 1.856 123.062 121.223 -0.028 0.000 2.490 112 L HA 0.378 4.716 4.340 -0.003 0.000 0.274 112 L C 0.629 177.488 176.870 -0.019 0.000 1.201 112 L CA 0.312 55.110 54.840 -0.070 0.000 0.869 112 L CB 0.891 42.858 42.059 -0.152 0.000 1.123 112 L HN 0.736 nan 8.230 nan 0.000 0.484 113 S N 2.468 118.169 115.700 0.003 0.000 2.667 113 S HA 0.496 4.964 4.470 -0.003 0.000 0.292 113 S C -1.021 173.581 174.600 0.003 0.000 1.126 113 S CA -0.676 57.538 58.200 0.024 0.000 0.881 113 S CB 2.068 65.317 63.200 0.081 0.000 1.132 113 S HN 0.379 nan 8.310 nan 0.000 0.492 114 L N 3.267 124.485 121.223 -0.008 0.000 2.278 114 L HA 0.445 4.783 4.340 -0.003 0.000 0.287 114 L C -1.296 175.619 176.870 0.075 0.000 1.072 114 L CA -0.183 54.643 54.840 -0.023 0.000 0.819 114 L CB -0.143 41.866 42.059 -0.084 0.000 1.176 114 L HN 0.511 nan 8.230 nan 0.000 0.435 115 I N 7.038 127.618 120.570 0.017 0.000 2.392 115 I HA 0.372 4.540 4.170 -0.003 0.000 0.295 115 I C -0.212 175.990 176.117 0.142 0.000 0.985 115 I CA -0.552 60.742 61.300 -0.009 0.000 1.221 115 I CB 1.071 38.870 38.000 -0.335 0.000 1.366 115 I HN 0.521 nan 8.210 nan 0.000 0.467 116 Y N 3.320 123.730 120.300 0.184 0.000 2.581 116 Y HA 0.525 5.074 4.550 -0.003 0.000 0.345 116 Y C -0.531 175.638 175.900 0.447 0.000 1.036 116 Y CA -1.490 56.826 58.100 0.360 0.000 1.042 116 Y CB 0.966 39.509 38.460 0.138 0.000 1.289 116 Y HN 0.510 nan 8.280 nan 0.000 0.471 117 N N 2.496 121.385 118.700 0.316 0.000 2.437 117 N HA 0.153 4.891 4.740 -0.003 0.000 0.243 117 N C 0.217 175.778 175.510 0.085 0.000 1.041 117 N CA -0.043 53.015 53.050 0.014 0.000 0.940 117 N CB 0.963 39.328 38.487 -0.204 0.000 1.133 117 N HN 0.886 nan 8.380 nan 0.000 0.506 118 K N 1.806 122.200 120.400 -0.010 0.000 2.063 118 K HA -0.116 4.202 4.320 -0.003 0.000 0.208 118 K C 0.496 177.126 176.600 0.050 0.000 1.048 118 K CA 1.178 57.503 56.287 0.062 0.000 0.928 118 K CB 0.234 32.709 32.500 -0.040 0.000 0.713 118 K HN 0.553 nan 8.250 nan 0.000 0.442 119 D N 0.591 120.991 120.400 0.000 0.000 2.309 119 D HA -0.111 4.527 4.640 -0.003 0.000 0.212 119 D C 1.679 177.980 176.300 0.000 0.000 0.968 119 D CA 1.033 55.028 54.000 -0.008 0.000 0.882 119 D CB 0.198 40.980 40.800 -0.030 0.000 0.918 119 D HN 0.250 nan 8.370 nan 0.000 0.503 120 L N -0.933 120.299 121.223 0.014 0.000 2.526 120 L HA 0.143 4.481 4.340 -0.003 0.000 0.210 120 L C 0.526 177.421 176.870 0.042 0.000 1.048 120 L CA 0.068 54.917 54.840 0.015 0.000 0.852 120 L CB 0.793 42.851 42.059 -0.003 0.000 1.128 120 L HN -0.111 nan 8.230 nan 0.000 0.482 121 L N 1.764 123.043 121.223 0.094 0.000 2.556 121 L HA 0.355 4.693 4.340 -0.003 0.000 0.243 121 L C -1.629 175.327 176.870 0.145 0.000 1.331 121 L CA -1.667 53.230 54.840 0.095 0.000 0.927 121 L CB 0.657 42.780 42.059 0.106 0.000 1.219 121 L HN -0.220 nan 8.230 nan 0.000 0.490 122 P HA -0.138 nan 4.420 nan 0.000 0.217 122 P C -0.368 176.966 177.300 0.057 0.000 1.148 122 P CA 1.145 64.309 63.100 0.107 0.000 0.828 122 P CB 0.246 31.974 31.700 0.046 0.000 0.783 123 N N 0.849 119.530 118.700 -0.031 0.000 2.626 123 N HA 0.249 4.987 4.740 -0.003 0.000 0.249 123 N C -2.502 172.892 175.510 -0.193 0.000 1.021 123 N CA -1.365 51.618 53.050 -0.112 0.000 0.886 123 N CB 1.478 39.922 38.487 -0.071 0.000 1.149 123 N HN 0.227 nan 8.380 nan 0.000 0.517 124 P HA 0.300 nan 4.420 nan 0.000 0.274 124 P C -2.550 174.581 177.300 -0.282 0.000 1.231 124 P CA -0.922 61.921 63.100 -0.428 0.000 0.790 124 P CB 0.086 31.255 31.700 -0.886 0.000 0.951 125 P HA 0.043 nan 4.420 nan 0.000 0.267 125 P C 0.780 177.967 177.300 -0.190 0.000 1.201 125 P CA 0.282 63.277 63.100 -0.175 0.000 0.775 125 P CB 0.301 31.895 31.700 -0.176 0.000 0.854 126 K N -0.275 120.041 120.400 -0.141 0.000 2.373 126 K HA 0.153 4.471 4.320 -0.003 0.000 0.200 126 K C 0.466 177.001 176.600 -0.108 0.000 1.054 126 K CA 0.605 56.817 56.287 -0.125 0.000 1.065 126 K CB 0.320 32.766 32.500 -0.090 0.000 0.886 126 K HN 0.682 nan 8.250 nan 0.000 0.546 127 T N -4.323 110.169 114.554 -0.104 0.000 2.923 127 T HA 0.290 4.638 4.350 -0.003 0.000 0.311 127 T C 0.294 174.970 174.700 -0.039 0.000 1.183 127 T CA -0.838 61.235 62.100 -0.046 0.000 1.020 127 T CB 0.737 69.609 68.868 0.007 0.000 1.165 127 T HN 0.055 nan 8.240 nan 0.000 0.482 128 W N 0.951 122.218 121.300 -0.054 0.000 2.363 128 W HA 0.054 4.713 4.660 -0.003 0.000 0.296 128 W C 2.144 178.743 176.519 0.132 0.000 1.212 128 W CA 1.280 58.608 57.345 -0.028 0.000 1.260 128 W CB -0.309 28.965 29.460 -0.310 0.000 1.131 128 W HN 0.838 nan 8.180 nan 0.000 0.530 129 E N 0.150 120.502 120.200 0.254 0.000 2.171 129 E HA -0.246 4.102 4.350 -0.003 0.000 0.197 129 E C 1.840 178.615 176.600 0.291 0.000 0.997 129 E CA 1.831 58.448 56.400 0.361 0.000 0.810 129 E CB -0.458 29.346 29.700 0.173 0.000 0.738 129 E HN 0.532 nan 8.360 nan 0.000 0.467 130 E N 0.310 120.605 120.200 0.159 0.000 2.489 130 E HA -0.044 4.305 4.350 -0.003 0.000 0.193 130 E C 1.462 178.094 176.600 0.053 0.000 1.057 130 E CA 0.060 56.509 56.400 0.081 0.000 0.866 130 E CB 0.095 29.808 29.700 0.023 0.000 0.916 130 E HN 0.160 nan 8.360 nan 0.000 0.500 131 I N 1.941 122.572 120.570 0.101 0.000 2.179 131 I HA -0.143 4.026 4.170 -0.003 0.000 0.242 131 I C -0.439 175.629 176.117 -0.082 0.000 1.088 131 I CA 0.886 62.208 61.300 0.036 0.000 1.357 131 I CB -2.185 35.897 38.000 0.136 0.000 1.051 131 I HN 0.085 nan 8.210 nan 0.000 0.409 132 P HA -0.192 nan 4.420 nan 0.000 0.215 132 P C 1.772 178.891 177.300 -0.303 0.000 1.163 132 P CA 2.422 65.210 63.100 -0.521 0.000 0.894 132 P CB -0.047 31.501 31.700 -0.253 0.000 0.791 133 A N -0.877 121.888 122.820 -0.091 0.000 1.883 133 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 133 A C 2.167 179.736 177.584 -0.026 0.000 1.186 133 A CA 1.706 53.730 52.037 -0.023 0.000 0.624 133 A CB -1.755 17.248 19.000 0.005 0.000 0.822 133 A HN 0.163 nan 8.150 nan 0.000 0.444 134 L N 0.354 121.554 121.223 -0.038 0.000 2.079 134 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 134 L C 1.887 178.748 176.870 -0.015 0.000 1.081 134 L CA 2.744 57.569 54.840 -0.025 0.000 0.752 134 L CB -0.786 41.255 42.059 -0.030 0.000 0.896 134 L HN 0.520 nan 8.230 nan 0.000 0.433 135 D N -0.943 119.432 120.400 -0.043 0.000 2.097 135 D HA -0.201 4.437 4.640 -0.003 0.000 0.195 135 D C 2.115 178.454 176.300 0.065 0.000 0.989 135 D CA 1.196 55.206 54.000 0.016 0.000 0.827 135 D CB 0.064 40.872 40.800 0.013 0.000 0.966 135 D HN 0.170 nan 8.370 nan 0.000 0.456 136 K N 0.379 120.820 120.400 0.070 0.000 2.034 136 K HA -0.203 4.115 4.320 -0.003 0.000 0.214 136 K C 2.149 178.777 176.600 0.048 0.000 1.051 136 K CA 1.363 57.699 56.287 0.081 0.000 0.931 136 K CB -0.335 32.210 32.500 0.075 0.000 0.715 136 K HN 0.419 nan 8.250 nan 0.000 0.446 137 E N 0.624 120.843 120.200 0.030 0.000 2.021 137 E HA -0.218 4.130 4.350 -0.003 0.000 0.200 137 E C 2.271 178.884 176.600 0.022 0.000 1.015 137 E CA 1.445 57.857 56.400 0.021 0.000 0.824 137 E CB -0.290 29.417 29.700 0.011 0.000 0.762 137 E HN 0.201 nan 8.360 nan 0.000 0.454 138 L N 0.760 121.997 121.223 0.023 0.000 2.042 138 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 138 L C 2.492 179.378 176.870 0.027 0.000 1.076 138 L CA 1.026 55.880 54.840 0.023 0.000 0.749 138 L CB -0.300 41.775 42.059 0.027 0.000 0.893 138 L HN -0.003 nan 8.230 nan 0.000 0.432 139 K N 0.262 120.686 120.400 0.039 0.000 2.160 139 K HA -0.147 4.172 4.320 -0.003 0.000 0.206 139 K C 2.051 178.667 176.600 0.026 0.000 1.047 139 K CA 1.432 57.742 56.287 0.040 0.000 0.930 139 K CB -0.543 31.991 32.500 0.057 0.000 0.720 139 K HN 0.313 nan 8.250 nan 0.000 0.450 140 A N 0.461 123.296 122.820 0.024 0.000 2.015 140 A HA -0.136 4.182 4.320 -0.003 0.000 0.219 140 A C 1.375 178.966 177.584 0.011 0.000 1.163 140 A CA 1.426 53.473 52.037 0.017 0.000 0.646 140 A CB -0.223 18.786 19.000 0.016 0.000 0.806 140 A HN 0.287 nan 8.150 nan 0.000 0.448 141 K N -1.022 119.384 120.400 0.011 0.000 2.410 141 K HA 0.309 4.627 4.320 -0.003 0.000 0.200 141 K C 0.691 177.293 176.600 0.003 0.000 1.023 141 K CA 0.357 56.647 56.287 0.005 0.000 1.149 141 K CB 0.084 32.586 32.500 0.003 0.000 0.859 141 K HN 0.560 nan 8.250 nan 0.000 0.514 142 G N 2.414 111.219 108.800 0.007 0.000 2.212 142 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.255 142 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.255 142 G C -0.341 174.562 174.900 0.005 0.000 1.062 142 G CA 0.229 45.332 45.100 0.006 0.000 0.815 142 G HN 0.260 nan 8.290 nan 0.000 0.497 143 K N -1.011 119.396 120.400 0.011 0.000 2.318 143 K HA 0.813 5.131 4.320 -0.003 0.000 0.265 143 K C -0.197 176.422 176.600 0.030 0.000 1.055 143 K CA -0.273 56.022 56.287 0.013 0.000 0.896 143 K CB 1.757 34.258 32.500 0.003 0.000 1.479 143 K HN 0.727 nan 8.250 nan 0.000 0.449 144 S N -1.451 114.273 115.700 0.040 0.000 2.599 144 S HA 0.609 5.077 4.470 -0.003 0.000 0.287 144 S C 0.493 175.134 174.600 0.069 0.000 1.105 144 S CA -0.345 57.894 58.200 0.064 0.000 0.899 144 S CB 1.866 65.110 63.200 0.074 0.000 1.100 144 S HN 0.674 nan 8.310 nan 0.000 0.482 145 A N 0.625 123.491 122.820 0.075 0.000 1.874 145 A HA 0.450 4.768 4.320 -0.003 0.000 0.214 145 A C 0.559 178.204 177.584 0.102 0.000 1.189 145 A CA 1.060 53.138 52.037 0.067 0.000 0.615 145 A CB -0.605 18.415 19.000 0.033 0.000 0.830 145 A HN 1.039 nan 8.150 nan 0.000 0.443 146 L N -1.694 119.608 121.223 0.133 0.000 2.409 146 L HA 0.787 5.125 4.340 -0.003 0.000 0.262 146 L C -1.171 175.838 176.870 0.232 0.000 0.992 146 L CA -0.346 54.608 54.840 0.189 0.000 0.817 146 L CB 1.921 44.094 42.059 0.191 0.000 1.350 146 L HN 0.311 nan 8.230 nan 0.000 0.411 147 M N 5.345 125.114 119.600 0.281 0.000 2.274 147 M HA 0.497 4.975 4.480 -0.003 0.000 0.272 147 M C -1.796 174.676 176.300 0.286 0.000 1.053 147 M CA -0.279 55.153 55.300 0.219 0.000 0.978 147 M CB 1.904 34.580 32.600 0.126 0.000 1.836 147 M HN 0.593 nan 8.290 nan 0.000 0.484 148 F N 0.636 120.601 119.950 0.026 0.000 2.686 148 F HA 0.611 5.137 4.527 -0.003 0.000 0.311 148 F C -0.631 175.106 175.800 -0.104 0.000 1.128 148 F CA -1.389 56.587 58.000 -0.041 0.000 0.946 148 F CB 0.750 39.796 39.000 0.076 0.000 1.336 148 F HN 0.478 nan 8.300 nan 0.000 0.457 149 N N 1.756 120.278 118.700 -0.297 0.000 2.386 149 N HA 0.061 4.799 4.740 -0.003 0.000 0.273 149 N C 0.059 175.397 175.510 -0.287 0.000 1.331 149 N CA 0.280 53.088 53.050 -0.402 0.000 0.891 149 N CB 0.336 38.373 38.487 -0.748 0.000 1.139 149 N HN 0.808 nan 8.380 nan 0.000 0.487 150 L N 2.179 123.243 121.223 -0.266 0.000 2.640 150 L HA 0.121 4.459 4.340 -0.003 0.000 0.230 150 L C 1.462 178.317 176.870 -0.025 0.000 1.123 150 L CA -0.040 54.696 54.840 -0.173 0.000 0.900 150 L CB 0.063 41.974 42.059 -0.246 0.000 1.146 150 L HN 0.457 nan 8.230 nan 0.000 0.484 151 Q N -0.011 119.779 119.800 -0.015 0.000 2.269 151 Q HA 0.100 4.438 4.340 -0.003 0.000 0.201 151 Q C 0.335 176.385 176.000 0.083 0.000 0.946 151 Q CA 0.761 56.575 55.803 0.018 0.000 0.877 151 Q CB 0.337 29.077 28.738 0.003 0.000 0.963 151 Q HN 0.299 nan 8.270 nan 0.000 0.472 152 E N 1.552 121.858 120.200 0.178 0.000 2.151 152 E HA 0.150 4.498 4.350 -0.003 0.000 0.275 152 E C -1.715 175.132 176.600 0.412 0.000 0.936 152 E CA -2.124 54.450 56.400 0.289 0.000 0.777 152 E CB 1.732 31.700 29.700 0.445 0.000 1.108 152 E HN -0.063 nan 8.360 nan 0.000 0.401 153 P HA -0.195 nan 4.420 nan 0.000 0.220 153 P C 1.347 178.976 177.300 0.548 0.000 1.148 153 P CA 0.914 64.254 63.100 0.400 0.000 0.803 153 P CB 0.170 32.077 31.700 0.345 0.000 0.782 154 Y N 0.826 121.255 120.300 0.215 0.000 2.151 154 Y HA -0.226 4.322 4.550 -0.003 0.000 0.284 154 Y C 2.032 178.054 175.900 0.203 0.000 1.166 154 Y CA 1.740 59.898 58.100 0.095 0.000 1.163 154 Y CB -1.241 37.057 38.460 -0.269 0.000 0.974 154 Y HN -0.203 nan 8.280 nan 0.000 0.511 155 F N -1.464 118.734 119.950 0.413 0.000 2.456 155 F HA -0.066 4.459 4.527 -0.003 0.000 0.298 155 F C 2.197 178.236 175.800 0.400 0.000 1.104 155 F CA 1.394 59.619 58.000 0.375 0.000 1.435 155 F CB -0.358 38.990 39.000 0.580 0.000 1.078 155 F HN -0.097 nan 8.300 nan 0.000 0.546 156 T N -1.142 113.770 114.554 0.596 0.000 3.037 156 T HA -0.117 4.231 4.350 -0.003 0.000 0.252 156 T C 1.763 176.649 174.700 0.311 0.000 1.073 156 T CA 0.065 62.440 62.100 0.457 0.000 1.091 156 T CB -0.297 68.812 68.868 0.401 0.000 0.935 156 T HN 0.463 nan 8.240 nan 0.000 0.488 157 W N 2.671 124.095 121.300 0.206 0.000 2.321 157 W HA -0.118 4.541 4.660 -0.003 0.000 0.306 157 W C -1.668 174.871 176.519 0.034 0.000 1.217 157 W CA 1.098 58.543 57.345 0.168 0.000 1.257 157 W CB -1.074 28.601 29.460 0.358 0.000 1.145 157 W HN 0.254 nan 8.180 nan 0.000 0.509 158 P HA -0.253 nan 4.420 nan 0.000 0.216 158 P C 1.981 179.154 177.300 -0.212 0.000 1.154 158 P CA 2.082 65.131 63.100 -0.085 0.000 0.865 158 P CB -0.516 31.197 31.700 0.022 0.000 0.789 159 L N -1.457 119.602 121.223 -0.273 0.000 2.068 159 L HA -0.073 4.265 4.340 -0.003 0.000 0.204 159 L C 2.243 178.781 176.870 -0.554 0.000 1.076 159 L CA 1.325 55.836 54.840 -0.548 0.000 0.753 159 L CB -0.543 40.969 42.059 -0.911 0.000 0.910 159 L HN -0.143 nan 8.230 nan 0.000 0.439 160 I N 0.229 120.509 120.570 -0.483 0.000 2.208 160 I HA -0.315 3.854 4.170 -0.003 0.000 0.245 160 I C 2.633 178.386 176.117 -0.607 0.000 1.097 160 I CA 1.346 62.348 61.300 -0.496 0.000 1.363 160 I CB -0.419 37.323 38.000 -0.430 0.000 1.051 160 I HN 0.357 nan 8.210 nan 0.000 0.413 161 A N 0.363 122.682 122.820 -0.836 0.000 1.970 161 A HA 0.027 4.345 4.320 -0.003 0.000 0.216 161 A C 2.547 179.935 177.584 -0.326 0.000 1.170 161 A CA 1.163 52.772 52.037 -0.714 0.000 0.645 161 A CB -0.628 17.795 19.000 -0.962 0.000 0.816 161 A HN 0.397 nan 8.150 nan 0.000 0.447 162 A N 0.379 123.049 122.820 -0.251 0.000 1.894 162 A HA -0.312 4.006 4.320 -0.003 0.000 0.220 162 A C 1.605 179.177 177.584 -0.020 0.000 1.237 162 A CA 2.383 54.369 52.037 -0.086 0.000 0.660 162 A CB -0.779 18.217 19.000 -0.008 0.000 0.835 162 A HN 0.459 nan 8.150 nan 0.000 0.461 163 D N -2.359 118.064 120.400 0.038 0.000 2.538 163 D HA 0.396 5.034 4.640 -0.003 0.000 0.234 163 D C 0.898 177.204 176.300 0.011 0.000 1.191 163 D CA 1.122 55.148 54.000 0.043 0.000 0.828 163 D CB -0.355 40.520 40.800 0.124 0.000 0.981 163 D HN 0.623 nan 8.370 nan 0.000 0.490 164 G N -1.082 107.711 108.800 -0.012 0.000 2.316 164 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.203 164 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.203 164 G C 0.789 175.741 174.900 0.088 0.000 0.999 164 G CA -0.273 44.852 45.100 0.041 0.000 0.649 164 G HN 0.596 nan 8.290 nan 0.000 0.489 165 G N 0.268 109.029 108.800 -0.065 0.000 2.544 165 G HA2 0.666 4.624 3.960 -0.003 0.000 0.242 165 G HA3 0.666 4.624 3.960 -0.003 0.000 0.242 165 G C -0.293 174.593 174.900 -0.022 0.000 1.247 165 G CA 0.654 45.672 45.100 -0.137 0.000 0.840 165 G HN 1.675 nan 8.290 nan 0.000 0.578 166 Y N -2.144 118.211 120.300 0.091 0.000 2.689 166 Y HA 0.695 5.243 4.550 -0.003 0.000 0.333 166 Y C 0.640 176.760 175.900 0.366 0.000 1.208 166 Y CA -0.716 57.558 58.100 0.290 0.000 1.055 166 Y CB 0.641 39.179 38.460 0.129 0.000 1.304 166 Y HN 0.711 nan 8.280 nan 0.000 0.455 167 A N 1.116 124.083 122.820 0.245 0.000 1.838 167 A HA 0.403 4.721 4.320 -0.003 0.000 0.215 167 A C -0.473 176.766 177.584 -0.575 0.000 1.273 167 A CA 1.076 52.732 52.037 -0.636 0.000 0.602 167 A CB -0.424 17.797 19.000 -1.297 0.000 0.934 167 A HN 0.539 nan 8.150 nan 0.000 0.461 168 F N -0.498 119.551 119.950 0.166 0.000 2.529 168 F HA 0.453 4.978 4.527 -0.003 0.000 0.320 168 F C 0.090 176.181 175.800 0.485 0.000 1.118 168 F CA -1.007 57.169 58.000 0.293 0.000 0.915 168 F CB 1.650 40.711 39.000 0.102 0.000 1.161 168 F HN 0.152 nan 8.300 nan 0.000 0.445 169 K N 2.139 122.917 120.400 0.629 0.000 2.412 169 K HA 0.066 4.384 4.320 -0.003 0.000 0.281 169 K C -1.238 175.589 176.600 0.380 0.000 1.027 169 K CA -0.220 56.241 56.287 0.291 0.000 0.989 169 K CB 0.419 32.997 32.500 0.131 0.000 0.935 169 K HN 0.663 nan 8.250 nan 0.000 0.475 170 Y N 3.609 123.968 120.300 0.098 0.000 2.477 170 Y HA 0.168 4.716 4.550 -0.003 0.000 0.349 170 Y C -0.750 175.096 175.900 -0.089 0.000 0.977 170 Y CA -0.770 57.271 58.100 -0.099 0.000 1.214 170 Y CB 0.601 38.951 38.460 -0.184 0.000 1.124 170 Y HN 0.591 nan 8.280 nan 0.000 0.521 171 E N 4.521 124.552 120.200 -0.282 0.000 2.133 171 E HA 0.213 4.561 4.350 -0.003 0.000 0.274 171 E C -0.155 176.211 176.600 -0.390 0.000 0.930 171 E CA -0.516 55.728 56.400 -0.261 0.000 0.770 171 E CB 0.492 30.130 29.700 -0.103 0.000 1.104 171 E HN 0.588 nan 8.360 nan 0.000 0.403 172 N N 4.051 122.545 118.700 -0.343 0.000 2.722 172 N HA -0.317 4.421 4.740 -0.003 0.000 0.274 172 N C 0.556 175.859 175.510 -0.345 0.000 0.987 172 N CA 1.853 54.731 53.050 -0.287 0.000 0.817 172 N CB -0.958 37.433 38.487 -0.161 0.000 0.921 172 N HN 0.840 nan 8.380 nan 0.000 0.565 173 G N -0.393 108.056 108.800 -0.585 0.000 2.424 173 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.207 173 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.207 173 G C 0.055 174.682 174.900 -0.456 0.000 1.061 173 G CA 0.435 45.280 45.100 -0.424 0.000 0.657 173 G HN 0.898 nan 8.290 nan 0.000 0.508 174 K N -0.911 119.200 120.400 -0.481 0.000 2.137 174 K HA 0.749 5.067 4.320 -0.003 0.000 0.251 174 K C -1.207 175.304 176.600 -0.148 0.000 1.048 174 K CA -1.188 55.000 56.287 -0.164 0.000 0.873 174 K CB 1.013 33.511 32.500 -0.004 0.000 1.442 174 K HN 0.107 nan 8.250 nan 0.000 0.467 175 Y N 0.772 121.207 120.300 0.226 0.000 2.328 175 Y HA 0.189 4.737 4.550 -0.003 0.000 0.337 175 Y C -0.620 175.316 175.900 0.060 0.000 1.008 175 Y CA -0.508 57.712 58.100 0.200 0.000 1.129 175 Y CB 1.350 39.905 38.460 0.157 0.000 1.185 175 Y HN 0.636 nan 8.280 nan 0.000 0.476 176 D N 4.361 124.906 120.400 0.241 0.000 2.393 176 D HA 0.070 4.708 4.640 -0.003 0.000 0.232 176 D C 0.975 177.361 176.300 0.142 0.000 1.192 176 D CA -0.273 53.816 54.000 0.148 0.000 0.882 176 D CB 0.379 41.266 40.800 0.145 0.000 1.038 176 D HN 0.615 nan 8.370 nan 0.000 0.499 177 I N 0.407 120.962 120.570 -0.025 0.000 3.241 177 I HA -0.033 4.135 4.170 -0.003 0.000 0.280 177 I C 1.018 177.198 176.117 0.106 0.000 1.320 177 I CA 0.341 61.542 61.300 -0.165 0.000 1.413 177 I CB -0.040 37.789 38.000 -0.285 0.000 1.060 177 I HN 0.048 nan 8.210 nan 0.000 0.500 178 K N 0.660 121.146 120.400 0.144 0.000 2.323 178 K HA 0.119 4.437 4.320 -0.003 0.000 0.197 178 K C 0.260 176.986 176.600 0.210 0.000 1.043 178 K CA 0.394 56.775 56.287 0.157 0.000 0.997 178 K CB -0.067 32.500 32.500 0.112 0.000 0.807 178 K HN 0.325 nan 8.250 nan 0.000 0.497 179 D N 1.585 122.147 120.400 0.270 0.000 2.428 179 D HA 0.142 4.780 4.640 -0.003 0.000 0.221 179 D C -1.145 175.404 176.300 0.414 0.000 1.123 179 D CA -0.245 53.944 54.000 0.314 0.000 0.869 179 D CB 0.654 41.643 40.800 0.314 0.000 1.032 179 D HN -0.302 nan 8.370 nan 0.000 0.506 180 V N 2.687 122.749 119.914 0.247 0.000 2.448 180 V HA 0.574 4.692 4.120 -0.003 0.000 0.295 180 V C 1.004 176.955 176.094 -0.239 0.000 1.025 180 V CA -0.877 61.450 62.300 0.046 0.000 0.859 180 V CB 1.983 33.845 31.823 0.065 0.000 0.988 180 V HN 0.594 nan 8.190 nan 0.000 0.431 181 G N 2.457 110.754 108.800 -0.838 0.000 4.699 181 G HA2 0.397 4.355 3.960 -0.003 0.000 0.308 181 G HA3 0.397 4.355 3.960 -0.003 0.000 0.308 181 G C 0.547 175.174 174.900 -0.455 0.000 1.399 181 G CA 0.378 44.833 45.100 -1.075 0.000 1.221 181 G HN 0.861 nan 8.290 nan 0.000 0.596 182 V N -2.226 117.607 119.914 -0.136 0.000 3.661 182 V HA 0.242 4.360 4.120 -0.003 0.000 0.271 182 V C 1.152 177.257 176.094 0.017 0.000 1.315 182 V CA 1.196 63.533 62.300 0.062 0.000 1.072 182 V CB 0.887 32.818 31.823 0.180 0.000 0.830 182 V HN 0.260 nan 8.190 nan 0.000 0.443 183 D N 1.817 122.206 120.400 -0.018 0.000 2.369 183 D HA 0.071 4.709 4.640 -0.003 0.000 0.211 183 D C 0.810 177.110 176.300 -0.001 0.000 1.077 183 D CA 0.165 54.166 54.000 0.002 0.000 0.842 183 D CB -0.119 40.690 40.800 0.014 0.000 0.947 183 D HN 0.747 nan 8.370 nan 0.000 0.509 184 N N -0.067 118.620 118.700 -0.022 0.000 2.294 184 N HA 0.166 4.905 4.740 -0.003 0.000 0.248 184 N C 1.292 176.811 175.510 0.015 0.000 1.300 184 N CA 0.293 53.347 53.050 0.006 0.000 0.925 184 N CB 0.330 38.830 38.487 0.022 0.000 1.188 184 N HN -0.074 nan 8.380 nan 0.000 0.512 185 A N -0.022 122.816 122.820 0.031 0.000 1.865 185 A HA -0.018 4.300 4.320 -0.003 0.000 0.217 185 A C 2.107 179.712 177.584 0.034 0.000 1.191 185 A CA 2.102 54.158 52.037 0.033 0.000 0.623 185 A CB -1.818 17.203 19.000 0.035 0.000 0.826 185 A HN 0.832 nan 8.150 nan 0.000 0.444 186 G N -0.550 108.270 108.800 0.033 0.000 2.469 186 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.219 186 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.219 186 G C 1.753 176.654 174.900 0.002 0.000 1.150 186 G CA 1.762 46.882 45.100 0.033 0.000 0.763 186 G HN 0.870 nan 8.290 nan 0.000 0.561 187 A N 0.779 123.573 122.820 -0.044 0.000 1.877 187 A HA -0.003 4.315 4.320 -0.003 0.000 0.216 187 A C 2.317 179.866 177.584 -0.058 0.000 1.186 187 A CA 2.018 53.995 52.037 -0.100 0.000 0.620 187 A CB -0.381 18.566 19.000 -0.089 0.000 0.822 187 A HN 0.392 nan 8.150 nan 0.000 0.443 188 K N -0.176 120.218 120.400 -0.010 0.000 2.032 188 K HA -0.114 4.204 4.320 -0.003 0.000 0.209 188 K C 2.357 178.974 176.600 0.029 0.000 1.048 188 K CA 1.217 57.510 56.287 0.010 0.000 0.927 188 K CB -0.429 32.087 32.500 0.025 0.000 0.712 188 K HN 0.441 nan 8.250 nan 0.000 0.441 189 A N 1.449 124.316 122.820 0.078 0.000 1.859 189 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 189 A C 2.455 180.102 177.584 0.105 0.000 1.198 189 A CA 2.319 54.472 52.037 0.194 0.000 0.629 189 A CB -1.642 17.547 19.000 0.315 0.000 0.830 189 A HN 0.458 nan 8.150 nan 0.000 0.446 190 G N -0.361 108.380 108.800 -0.098 0.000 2.514 190 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.217 190 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.217 190 G C 1.495 176.179 174.900 -0.359 0.000 1.198 190 G CA 1.392 46.149 45.100 -0.572 0.000 0.780 190 G HN 0.580 nan 8.290 nan 0.000 0.565 191 L N 1.048 122.161 121.223 -0.184 0.000 2.079 191 L HA -0.058 4.280 4.340 -0.003 0.000 0.210 191 L C 2.933 179.772 176.870 -0.052 0.000 1.081 191 L CA 2.687 57.469 54.840 -0.096 0.000 0.752 191 L CB -1.036 41.000 42.059 -0.039 0.000 0.896 191 L HN 0.251 nan 8.230 nan 0.000 0.433 192 T N -0.764 113.781 114.554 -0.016 0.000 2.674 192 T HA -0.230 4.118 4.350 -0.003 0.000 0.265 192 T C 1.647 176.368 174.700 0.035 0.000 1.039 192 T CA 1.786 63.902 62.100 0.026 0.000 1.150 192 T CB -0.642 68.270 68.868 0.072 0.000 0.864 192 T HN 0.373 nan 8.240 nan 0.000 0.427 193 F N 1.613 121.498 119.950 -0.107 0.000 2.091 193 F HA -0.160 4.365 4.527 -0.003 0.000 0.299 193 F C 2.033 177.780 175.800 -0.089 0.000 1.103 193 F CA 1.061 59.005 58.000 -0.092 0.000 1.228 193 F CB -0.553 38.278 39.000 -0.281 0.000 0.984 193 F HN 0.038 nan 8.300 nan 0.000 0.477 194 L N 0.022 121.243 121.223 -0.004 0.000 1.955 194 L HA -0.206 4.132 4.340 -0.003 0.000 0.213 194 L C 2.348 179.201 176.870 -0.029 0.000 1.072 194 L CA 1.928 56.764 54.840 -0.006 0.000 0.755 194 L CB -1.185 40.864 42.059 -0.016 0.000 0.888 194 L HN 0.047 nan 8.230 nan 0.000 0.432 195 V N 0.311 120.206 119.914 -0.031 0.000 2.370 195 V HA -0.371 3.747 4.120 -0.003 0.000 0.252 195 V C 2.303 178.368 176.094 -0.048 0.000 1.068 195 V CA 2.118 64.400 62.300 -0.029 0.000 1.061 195 V CB -0.924 30.887 31.823 -0.019 0.000 0.656 195 V HN 0.547 nan 8.190 nan 0.000 0.455 196 D N -0.227 120.121 120.400 -0.087 0.000 2.144 196 D HA -0.094 4.544 4.640 -0.003 0.000 0.200 196 D C 2.145 178.391 176.300 -0.090 0.000 0.978 196 D CA 1.087 55.023 54.000 -0.107 0.000 0.833 196 D CB -0.131 40.568 40.800 -0.168 0.000 0.961 196 D HN 0.376 nan 8.370 nan 0.000 0.470 197 L N 0.312 121.473 121.223 -0.103 0.000 2.042 197 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 197 L C 2.337 179.237 176.870 0.050 0.000 1.076 197 L CA 0.677 55.543 54.840 0.042 0.000 0.749 197 L CB -0.318 41.794 42.059 0.088 0.000 0.893 197 L HN -0.014 nan 8.230 nan 0.000 0.432 198 I N -0.211 120.362 120.570 0.006 0.000 2.163 198 I HA -0.265 3.903 4.170 -0.003 0.000 0.240 198 I C 2.552 178.644 176.117 -0.042 0.000 1.081 198 I CA 1.368 62.660 61.300 -0.013 0.000 1.353 198 I CB -0.479 37.509 38.000 -0.021 0.000 1.054 198 I HN 0.071 nan 8.210 nan 0.000 0.407 199 K N 1.099 121.470 120.400 -0.047 0.000 2.034 199 K HA -0.193 4.126 4.320 -0.003 0.000 0.214 199 K C 0.996 177.541 176.600 -0.092 0.000 1.051 199 K CA 1.950 58.202 56.287 -0.057 0.000 0.931 199 K CB -0.379 32.092 32.500 -0.049 0.000 0.715 199 K HN 0.397 nan 8.250 nan 0.000 0.446 200 N N 0.857 119.479 118.700 -0.130 0.000 2.410 200 N HA 0.066 4.804 4.740 -0.003 0.000 0.231 200 N C -1.043 174.191 175.510 -0.459 0.000 1.172 200 N CA 0.023 52.911 53.050 -0.269 0.000 0.849 200 N CB 0.303 38.622 38.487 -0.280 0.000 1.116 200 N HN 0.112 nan 8.380 nan 0.000 0.485 201 K N 0.112 120.370 120.400 -0.236 0.000 3.078 201 K HA -0.257 4.062 4.320 -0.003 0.000 0.261 201 K C -0.380 176.118 176.600 -0.170 0.000 0.947 201 K CA 0.474 56.656 56.287 -0.174 0.000 0.702 201 K CB -1.125 31.288 32.500 -0.144 0.000 1.318 201 K HN 0.592 nan 8.250 nan 0.000 0.473 202 H N -1.226 117.847 119.070 0.004 0.000 2.652 202 H HA 0.317 4.871 4.556 -0.003 0.000 0.274 202 H C 0.389 175.742 175.328 0.043 0.000 1.021 202 H CA 0.338 56.402 56.048 0.026 0.000 1.187 202 H CB 0.511 30.291 29.762 0.030 0.000 1.505 202 H HN 0.365 nan 8.280 nan 0.000 0.530 203 M N 0.369 120.039 119.600 0.116 0.000 2.523 203 M HA 0.211 4.689 4.480 -0.003 0.000 0.287 203 M C -1.716 174.589 176.300 0.008 0.000 1.160 203 M CA -0.569 54.773 55.300 0.070 0.000 0.902 203 M CB 2.174 34.834 32.600 0.099 0.000 1.752 203 M HN -0.188 nan 8.290 nan 0.000 0.504 204 N N 1.371 120.059 118.700 -0.020 0.000 2.426 204 N HA 0.557 5.295 4.740 -0.003 0.000 0.275 204 N C 0.540 176.013 175.510 -0.061 0.000 1.019 204 N CA 0.431 53.460 53.050 -0.036 0.000 0.941 204 N CB 1.856 40.323 38.487 -0.033 0.000 1.123 204 N HN 0.701 nan 8.380 nan 0.000 0.486 205 A N 2.174 124.964 122.820 -0.050 0.000 1.978 205 A HA -0.173 4.145 4.320 -0.003 0.000 0.220 205 A C 1.221 178.768 177.584 -0.062 0.000 1.170 205 A CA 1.610 53.613 52.037 -0.056 0.000 0.636 205 A CB -0.272 18.704 19.000 -0.039 0.000 0.810 205 A HN 0.815 nan 8.150 nan 0.000 0.448 206 D N -0.813 119.556 120.400 -0.052 0.000 2.325 206 D HA 0.018 4.656 4.640 -0.003 0.000 0.225 206 D C -0.218 176.048 176.300 -0.057 0.000 1.096 206 D CA 0.232 54.204 54.000 -0.047 0.000 0.844 206 D CB -0.837 39.943 40.800 -0.033 0.000 0.925 206 D HN 0.160 nan 8.370 nan 0.000 0.513 207 T N 2.206 116.710 114.554 -0.083 0.000 2.834 207 T HA 0.266 4.614 4.350 -0.003 0.000 0.298 207 T C -0.014 174.617 174.700 -0.115 0.000 0.966 207 T CA -0.215 61.827 62.100 -0.097 0.000 1.141 207 T CB 1.049 69.839 68.868 -0.130 0.000 0.905 207 T HN 0.350 nan 8.240 nan 0.000 0.535 208 D N 1.072 121.424 120.400 -0.080 0.000 2.525 208 D HA 0.178 4.816 4.640 -0.003 0.000 0.249 208 D C 0.980 177.245 176.300 -0.058 0.000 1.072 208 D CA -1.072 52.891 54.000 -0.061 0.000 1.067 208 D CB 0.202 40.997 40.800 -0.009 0.000 1.282 208 D HN 0.339 nan 8.370 nan 0.000 0.587 209 Y N 0.233 120.443 120.300 -0.150 0.000 2.114 209 Y HA -0.268 4.280 4.550 -0.003 0.000 0.282 209 Y C 2.566 178.436 175.900 -0.050 0.000 1.165 209 Y CA 2.722 60.737 58.100 -0.142 0.000 1.148 209 Y CB -0.448 37.952 38.460 -0.100 0.000 0.972 209 Y HN 0.389 nan 8.280 nan 0.000 0.504 210 S N -0.164 115.638 115.700 0.170 0.000 2.343 210 S HA -0.174 4.294 4.470 -0.003 0.000 0.219 210 S C 1.976 176.581 174.600 0.007 0.000 1.033 210 S CA 1.597 59.862 58.200 0.108 0.000 1.014 210 S CB -0.621 62.644 63.200 0.109 0.000 0.915 210 S HN 0.442 nan 8.310 nan 0.000 0.435 211 I N 2.320 122.887 120.570 -0.004 0.000 2.113 211 I HA -0.245 3.924 4.170 -0.003 0.000 0.242 211 I C 2.816 178.917 176.117 -0.027 0.000 1.057 211 I CA 1.884 63.175 61.300 -0.015 0.000 1.314 211 I CB -2.002 35.983 38.000 -0.025 0.000 1.022 211 I HN 0.403 nan 8.210 nan 0.000 0.408 212 A N 0.090 122.871 122.820 -0.066 0.000 1.898 212 A HA -0.240 4.078 4.320 -0.003 0.000 0.216 212 A C 2.391 179.939 177.584 -0.061 0.000 1.181 212 A CA 1.761 53.762 52.037 -0.060 0.000 0.620 212 A CB -0.719 18.220 19.000 -0.101 0.000 0.819 212 A HN 0.558 nan 8.150 nan 0.000 0.442 213 E N -0.043 120.053 120.200 -0.173 0.000 2.077 213 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 213 E C 2.040 178.643 176.600 0.005 0.000 0.989 213 E CA 1.145 57.457 56.400 -0.147 0.000 0.800 213 E CB -0.266 29.292 29.700 -0.237 0.000 0.746 213 E HN 0.526 nan 8.360 nan 0.000 0.452 214 A N 0.918 123.743 122.820 0.007 0.000 1.969 214 A HA 0.001 4.319 4.320 -0.003 0.000 0.218 214 A C 2.335 179.942 177.584 0.039 0.000 1.169 214 A CA 1.524 53.579 52.037 0.030 0.000 0.635 214 A CB -0.584 18.429 19.000 0.022 0.000 0.810 214 A HN 0.419 nan 8.150 nan 0.000 0.445 215 A N -1.117 121.731 122.820 0.046 0.000 1.873 215 A HA 0.020 4.338 4.320 -0.003 0.000 0.215 215 A C 2.041 179.661 177.584 0.060 0.000 1.186 215 A CA 1.467 53.531 52.037 0.046 0.000 0.616 215 A CB -0.715 18.315 19.000 0.050 0.000 0.823 215 A HN 0.619 nan 8.150 nan 0.000 0.442 216 F N 1.512 121.448 119.950 -0.024 0.000 2.134 216 F HA -0.172 4.353 4.527 -0.003 0.000 0.299 216 F C 1.711 177.495 175.800 -0.028 0.000 1.097 216 F CA 1.982 59.970 58.000 -0.020 0.000 1.264 216 F CB -0.195 38.787 39.000 -0.030 0.000 1.001 216 F HN 0.204 nan 8.300 nan 0.000 0.479 217 N N 0.420 119.222 118.700 0.171 0.000 2.520 217 N HA -0.089 4.649 4.740 -0.003 0.000 0.185 217 N C 1.203 176.700 175.510 -0.021 0.000 1.068 217 N CA 0.859 53.955 53.050 0.078 0.000 0.911 217 N CB -0.251 38.294 38.487 0.097 0.000 0.961 217 N HN 0.406 nan 8.380 nan 0.000 0.446 218 K N -0.622 119.754 120.400 -0.040 0.000 2.374 218 K HA 0.177 4.495 4.320 -0.003 0.000 0.196 218 K C 0.457 177.001 176.600 -0.092 0.000 1.023 218 K CA 0.175 56.434 56.287 -0.046 0.000 1.103 218 K CB 0.555 33.041 32.500 -0.022 0.000 0.848 218 K HN 0.099 nan 8.250 nan 0.000 0.528 219 G N 2.526 111.219 108.800 -0.178 0.000 2.246 219 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.273 219 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.273 219 G C 0.198 175.012 174.900 -0.142 0.000 1.055 219 G CA 0.441 45.405 45.100 -0.227 0.000 0.851 219 G HN 0.479 nan 8.290 nan 0.000 0.500 220 E N -1.212 118.925 120.200 -0.104 0.000 2.431 220 E HA 0.148 4.496 4.350 -0.003 0.000 0.200 220 E C 0.994 177.579 176.600 -0.026 0.000 0.995 220 E CA 0.708 57.080 56.400 -0.047 0.000 0.915 220 E CB 0.811 30.499 29.700 -0.020 0.000 0.930 220 E HN 0.333 nan 8.360 nan 0.000 0.496 221 T N -0.951 113.584 114.554 -0.033 0.000 2.876 221 T HA 0.483 4.831 4.350 -0.003 0.000 0.289 221 T C 0.441 175.150 174.700 0.016 0.000 1.014 221 T CA -0.160 61.962 62.100 0.037 0.000 0.986 221 T CB 1.717 70.657 68.868 0.119 0.000 1.021 221 T HN -0.004 nan 8.240 nan 0.000 0.458 222 A N 4.438 127.300 122.820 0.070 0.000 1.968 222 A HA 0.347 4.665 4.320 -0.003 0.000 0.217 222 A C 0.839 178.599 177.584 0.292 0.000 1.169 222 A CA 0.956 53.053 52.037 0.101 0.000 0.638 222 A CB -0.283 18.769 19.000 0.087 0.000 0.812 222 A HN 0.764 nan 8.150 nan 0.000 0.446 223 M N -2.669 117.130 119.600 0.333 0.000 2.631 223 M HA 0.543 5.021 4.480 -0.003 0.000 0.288 223 M C -0.572 175.905 176.300 0.296 0.000 1.260 223 M CA -0.324 55.198 55.300 0.371 0.000 0.842 223 M CB 2.465 35.161 32.600 0.160 0.000 1.743 223 M HN 0.028 nan 8.290 nan 0.000 0.461 224 T N 0.581 115.174 114.554 0.065 0.000 2.821 224 T HA 0.758 5.106 4.350 -0.003 0.000 0.306 224 T C -2.087 172.571 174.700 -0.071 0.000 1.313 224 T CA -0.562 61.529 62.100 -0.015 0.000 1.012 224 T CB 1.434 70.162 68.868 -0.232 0.000 1.298 224 T HN 0.588 nan 8.240 nan 0.000 0.502 225 I N 3.693 124.276 120.570 0.021 0.000 2.410 225 I HA 0.542 4.711 4.170 -0.003 0.000 0.286 225 I C -0.111 176.130 176.117 0.207 0.000 1.009 225 I CA -0.692 60.624 61.300 0.028 0.000 1.111 225 I CB 1.606 39.544 38.000 -0.104 0.000 1.262 225 I HN 0.489 nan 8.210 nan 0.000 0.443 226 N N 2.955 121.717 118.700 0.103 0.000 3.277 226 N HA 0.565 5.303 4.740 -0.003 0.000 0.278 226 N C -0.914 174.472 175.510 -0.207 0.000 1.544 226 N CA -0.387 52.740 53.050 0.128 0.000 0.869 226 N CB 2.452 40.940 38.487 -0.000 0.000 1.584 226 N HN 0.623 nan 8.380 nan 0.000 0.564 227 G N 0.027 108.337 108.800 -0.817 0.000 2.552 227 G HA2 0.486 4.444 3.960 -0.003 0.000 0.324 227 G HA3 0.486 4.444 3.960 -0.003 0.000 0.324 227 G C -1.912 171.991 174.900 -1.662 0.000 1.217 227 G CA -1.137 43.086 45.100 -1.461 0.000 0.989 227 G HN 0.291 nan 8.290 nan 0.000 0.490 228 P HA -0.190 nan 4.420 nan 0.000 0.217 228 P C 1.545 177.928 177.300 -1.528 0.000 1.158 228 P CA 2.271 64.121 63.100 -2.083 0.000 0.887 228 P CB -0.087 30.936 31.700 -1.128 0.000 0.792 229 W N 0.174 121.125 121.300 -0.582 0.000 2.321 229 W HA -0.132 4.527 4.660 -0.003 0.000 0.285 229 W C 1.971 178.338 176.519 -0.253 0.000 1.213 229 W CA 1.177 58.324 57.345 -0.329 0.000 1.205 229 W CB -2.050 27.292 29.460 -0.197 0.000 1.134 229 W HN -0.109 nan 8.180 nan 0.000 0.549 230 A N 0.286 122.727 122.820 -0.631 0.000 2.066 230 A HA -0.043 4.276 4.320 -0.003 0.000 0.218 230 A C 1.645 179.154 177.584 -0.124 0.000 1.157 230 A CA 1.160 53.054 52.037 -0.237 0.000 0.670 230 A CB -1.274 17.544 19.000 -0.303 0.000 0.804 230 A HN 0.448 nan 8.150 nan 0.000 0.453 231 W N 0.867 122.059 121.300 -0.179 0.000 2.342 231 W HA -0.110 4.548 4.660 -0.003 0.000 0.297 231 W C 2.430 178.884 176.519 -0.108 0.000 1.213 231 W CA 0.700 57.932 57.345 -0.189 0.000 1.251 231 W CB -1.700 27.747 29.460 -0.022 0.000 1.136 231 W HN 0.333 nan 8.180 nan 0.000 0.526 232 S N 1.043 116.829 115.700 0.143 0.000 2.359 232 S HA -0.245 4.223 4.470 -0.003 0.000 0.223 232 S C 1.656 176.297 174.600 0.068 0.000 1.039 232 S CA 1.935 60.198 58.200 0.105 0.000 1.042 232 S CB -0.674 62.562 63.200 0.061 0.000 0.915 232 S HN 0.249 nan 8.310 nan 0.000 0.439 233 N N 1.453 120.180 118.700 0.047 0.000 2.166 233 N HA 0.009 4.747 4.740 -0.003 0.000 0.186 233 N C 1.602 177.124 175.510 0.021 0.000 1.019 233 N CA 0.950 54.024 53.050 0.039 0.000 0.856 233 N CB -0.522 37.996 38.487 0.052 0.000 0.993 233 N HN 0.457 nan 8.380 nan 0.000 0.426 234 I N 0.687 121.236 120.570 -0.036 0.000 2.315 234 I HA -0.197 3.971 4.170 -0.003 0.000 0.248 234 I C 1.462 177.580 176.117 0.001 0.000 1.117 234 I CA 0.923 62.159 61.300 -0.106 0.000 1.404 234 I CB -0.267 37.421 38.000 -0.521 0.000 1.071 234 I HN -0.019 nan 8.210 nan 0.000 0.419 235 D N 1.034 121.478 120.400 0.073 0.000 2.092 235 D HA -0.157 4.481 4.640 -0.003 0.000 0.193 235 D C 2.218 178.580 176.300 0.103 0.000 0.994 235 D CA 1.928 56.027 54.000 0.165 0.000 0.828 235 D CB -0.550 40.349 40.800 0.165 0.000 0.963 235 D HN 0.257 nan 8.370 nan 0.000 0.450 236 T N 0.686 115.284 114.554 0.073 0.000 2.699 236 T HA -0.172 4.176 4.350 -0.003 0.000 0.268 236 T C 1.942 176.671 174.700 0.047 0.000 1.036 236 T CA 1.871 64.003 62.100 0.054 0.000 1.147 236 T CB -0.369 68.525 68.868 0.044 0.000 0.862 236 T HN 0.225 nan 8.240 nan 0.000 0.446 237 S N 0.322 116.050 115.700 0.047 0.000 2.603 237 S HA 0.062 4.530 4.470 -0.003 0.000 0.229 237 S C 0.949 175.572 174.600 0.038 0.000 0.972 237 S CA 0.407 58.629 58.200 0.037 0.000 0.935 237 S CB -0.321 62.900 63.200 0.034 0.000 0.769 237 S HN 0.273 nan 8.310 nan 0.000 0.536 238 K N -0.307 120.128 120.400 0.057 0.000 3.274 238 K HA -0.111 4.207 4.320 -0.003 0.000 0.305 238 K C -0.293 176.340 176.600 0.055 0.000 1.225 238 K CA 0.791 57.111 56.287 0.054 0.000 0.904 238 K CB -2.655 29.862 32.500 0.029 0.000 1.227 238 K HN 0.461 nan 8.250 nan 0.000 0.453 239 V N 1.327 121.285 119.914 0.073 0.000 2.637 239 V HA 0.049 4.167 4.120 -0.003 0.000 0.296 239 V C 0.808 176.990 176.094 0.147 0.000 1.046 239 V CA -0.426 61.907 62.300 0.055 0.000 1.066 239 V CB 1.236 33.061 31.823 0.004 0.000 0.968 239 V HN 0.302 nan 8.190 nan 0.000 0.483 240 N N 4.677 123.407 118.700 0.051 0.000 2.508 240 N HA 0.197 4.935 4.740 -0.003 0.000 0.253 240 N C -0.737 174.775 175.510 0.003 0.000 1.145 240 N CA -0.320 52.733 53.050 0.005 0.000 0.973 240 N CB -0.082 38.376 38.487 -0.048 0.000 1.305 240 N HN 0.573 nan 8.380 nan 0.000 0.506 241 Y N 0.584 120.815 120.300 -0.115 0.000 2.534 241 Y HA 0.907 5.455 4.550 -0.003 0.000 0.329 241 Y C 0.427 176.092 175.900 -0.392 0.000 1.154 241 Y CA -1.590 56.403 58.100 -0.179 0.000 1.192 241 Y CB 0.741 39.224 38.460 0.038 0.000 1.275 241 Y HN 0.231 nan 8.280 nan 0.000 0.491 242 G N 0.067 108.471 108.800 -0.661 0.000 2.563 242 G HA2 0.594 4.553 3.960 -0.003 0.000 0.302 242 G HA3 0.594 4.553 3.960 -0.003 0.000 0.302 242 G C -2.214 172.465 174.900 -0.368 0.000 1.301 242 G CA -1.117 43.514 45.100 -0.782 0.000 0.965 242 G HN 0.686 nan 8.290 nan 0.000 0.480 243 V N 0.519 120.347 119.914 -0.144 0.000 2.483 243 V HA 0.793 4.911 4.120 -0.003 0.000 0.297 243 V C 0.174 176.304 176.094 0.061 0.000 1.027 243 V CA -0.413 61.872 62.300 -0.024 0.000 0.855 243 V CB 1.223 32.914 31.823 -0.219 0.000 0.995 243 V HN 1.018 nan 8.190 nan 0.000 0.424 244 T N 2.450 117.074 114.554 0.117 0.000 2.647 244 T HA 0.578 4.926 4.350 -0.003 0.000 0.295 244 T C -0.639 174.063 174.700 0.004 0.000 1.126 244 T CA -0.075 62.056 62.100 0.051 0.000 1.040 244 T CB 1.846 70.740 68.868 0.043 0.000 1.472 244 T HN 0.862 nan 8.240 nan 0.000 0.500 245 V N 1.867 121.765 119.914 -0.028 0.000 2.763 245 V HA 0.429 4.547 4.120 -0.003 0.000 0.306 245 V C 0.469 176.522 176.094 -0.069 0.000 1.059 245 V CA -0.461 61.816 62.300 -0.038 0.000 1.138 245 V CB -0.627 31.171 31.823 -0.042 0.000 0.940 245 V HN 0.728 nan 8.190 nan 0.000 0.489 246 L N 6.197 127.387 121.223 -0.055 0.000 2.461 246 L HA 0.311 4.649 4.340 -0.003 0.000 0.272 246 L C -1.443 175.357 176.870 -0.116 0.000 1.197 246 L CA -1.401 53.384 54.840 -0.092 0.000 0.836 246 L CB 0.234 42.288 42.059 -0.008 0.000 1.105 246 L HN 0.579 nan 8.230 nan 0.000 0.477 247 P HA 0.018 nan 4.420 nan 0.000 0.271 247 P C -0.484 176.819 177.300 0.005 0.000 1.238 247 P CA -0.306 62.632 63.100 -0.270 0.000 0.794 247 P CB 0.366 31.676 31.700 -0.650 0.000 0.959 248 T N -2.478 112.122 114.554 0.077 0.000 2.944 248 T HA 0.613 4.961 4.350 -0.003 0.000 0.284 248 T C -0.983 173.913 174.700 0.326 0.000 1.010 248 T CA -0.603 61.602 62.100 0.176 0.000 1.025 248 T CB 0.868 69.767 68.868 0.052 0.000 1.079 248 T HN 0.300 nan 8.240 nan 0.000 0.516 249 F N 1.384 121.348 119.950 0.022 0.000 2.539 249 F HA 0.531 5.056 4.527 -0.003 0.000 0.318 249 F C 0.472 176.193 175.800 -0.131 0.000 1.135 249 F CA -1.235 56.683 58.000 -0.136 0.000 0.915 249 F CB 1.371 40.184 39.000 -0.312 0.000 1.176 249 F HN 0.926 nan 8.300 nan 0.000 0.440 250 K N 4.524 124.472 120.400 -0.753 0.000 3.035 250 K HA -0.215 4.103 4.320 -0.003 0.000 0.262 250 K C 0.974 177.404 176.600 -0.283 0.000 1.024 250 K CA 0.936 56.855 56.287 -0.613 0.000 0.748 250 K CB -1.542 30.465 32.500 -0.821 0.000 1.247 250 K HN 1.448 nan 8.250 nan 0.000 0.482 251 G N -0.614 108.084 108.800 -0.170 0.000 2.212 251 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.266 251 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.266 251 G C 0.018 174.883 174.900 -0.058 0.000 0.978 251 G CA 0.788 45.833 45.100 -0.091 0.000 0.632 251 G HN 0.360 nan 8.290 nan 0.000 0.537 252 Q N 0.583 120.351 119.800 -0.054 0.000 2.260 252 Q HA 0.474 4.812 4.340 -0.003 0.000 0.242 252 Q C -2.542 173.474 176.000 0.028 0.000 0.932 252 Q CA -1.816 53.977 55.803 -0.016 0.000 0.891 252 Q CB 1.262 29.991 28.738 -0.015 0.000 1.222 252 Q HN 0.230 nan 8.270 nan 0.000 0.453 253 P HA 0.121 nan 4.420 nan 0.000 0.277 253 P C -0.699 176.624 177.300 0.039 0.000 1.240 253 P CA -0.220 62.896 63.100 0.028 0.000 0.798 253 P CB 0.710 32.412 31.700 0.005 0.000 0.979 254 S N 1.759 117.500 115.700 0.068 0.000 2.505 254 S HA 0.186 4.654 4.470 -0.003 0.000 0.276 254 S C 0.096 174.693 174.600 -0.005 0.000 1.274 254 S CA -0.181 58.050 58.200 0.053 0.000 1.053 254 S CB -0.199 63.095 63.200 0.157 0.000 0.919 254 S HN 0.188 nan 8.310 nan 0.000 0.490 255 K N 4.723 125.081 120.400 -0.070 0.000 2.229 255 K HA 0.260 4.578 4.320 -0.003 0.000 0.247 255 K C -2.407 174.164 176.600 -0.048 0.000 1.117 255 K CA -2.006 54.237 56.287 -0.073 0.000 1.036 255 K CB 0.182 32.607 32.500 -0.126 0.000 1.654 255 K HN 0.358 nan 8.250 nan 0.000 0.405 256 P HA 0.009 nan 4.420 nan 0.000 0.271 256 P C -0.542 176.877 177.300 0.198 0.000 1.216 256 P CA -0.353 62.795 63.100 0.081 0.000 0.771 256 P CB 0.565 32.276 31.700 0.018 0.000 0.864 257 F N 2.567 122.698 119.950 0.302 0.000 2.504 257 F HA 0.060 4.585 4.527 -0.003 0.000 0.369 257 F C 0.668 176.640 175.800 0.286 0.000 1.082 257 F CA -0.033 58.169 58.000 0.337 0.000 1.216 257 F CB 0.392 39.649 39.000 0.428 0.000 1.108 257 F HN 0.036 nan 8.300 nan 0.000 0.554 258 V N 4.195 124.442 119.914 0.555 0.000 2.509 258 V HA 0.647 4.765 4.120 -0.003 0.000 0.284 258 V C 0.532 176.914 176.094 0.479 0.000 1.047 258 V CA -0.538 62.015 62.300 0.421 0.000 0.952 258 V CB 1.136 33.151 31.823 0.319 0.000 0.988 258 V HN 0.871 nan 8.190 nan 0.000 0.469 259 G N 2.651 111.703 108.800 0.420 0.000 2.453 259 G HA2 0.618 4.576 3.960 -0.003 0.000 0.323 259 G HA3 0.618 4.576 3.960 -0.003 0.000 0.323 259 G C -1.386 173.715 174.900 0.334 0.000 1.198 259 G CA -0.523 44.824 45.100 0.412 0.000 0.959 259 G HN 0.531 nan 8.290 nan 0.000 0.482 260 V N 2.561 122.759 119.914 0.473 0.000 2.350 260 V HA 0.233 4.351 4.120 -0.003 0.000 0.285 260 V C -0.118 176.037 176.094 0.103 0.000 1.014 260 V CA -0.770 61.620 62.300 0.149 0.000 0.831 260 V CB 1.196 32.929 31.823 -0.151 0.000 1.000 260 V HN 0.697 nan 8.190 nan 0.000 0.433 261 L N 6.123 127.369 121.223 0.038 0.000 2.534 261 L HA 0.357 4.695 4.340 -0.003 0.000 0.271 261 L C 0.335 177.202 176.870 -0.006 0.000 1.178 261 L CA 1.132 55.988 54.840 0.026 0.000 0.907 261 L CB 0.338 42.434 42.059 0.062 0.000 1.164 261 L HN 0.728 nan 8.230 nan 0.000 0.482 262 S N 3.554 119.211 115.700 -0.071 0.000 2.599 262 S HA 0.917 5.386 4.470 -0.003 0.000 0.294 262 S C -0.730 173.706 174.600 -0.274 0.000 1.094 262 S CA -0.413 57.621 58.200 -0.276 0.000 0.931 262 S CB 1.852 64.660 63.200 -0.653 0.000 1.093 262 S HN 0.905 nan 8.310 nan 0.000 0.488 263 A N 1.172 123.776 122.820 -0.361 0.000 2.311 263 A HA 0.787 5.105 4.320 -0.003 0.000 0.306 263 A C 0.112 177.656 177.584 -0.066 0.000 1.189 263 A CA -0.609 51.114 52.037 -0.524 0.000 0.791 263 A CB 0.602 18.912 19.000 -1.150 0.000 1.172 263 A HN 0.930 nan 8.150 nan 0.000 0.481 264 G N 0.913 109.846 108.800 0.223 0.000 2.417 264 G HA2 0.562 4.520 3.960 -0.003 0.000 0.334 264 G HA3 0.562 4.520 3.960 -0.003 0.000 0.334 264 G C -0.857 174.103 174.900 0.100 0.000 1.150 264 G CA -0.482 44.798 45.100 0.299 0.000 0.923 264 G HN 0.486 nan 8.290 nan 0.000 0.485 265 I N 1.671 122.319 120.570 0.129 0.000 2.315 265 I HA 0.151 4.319 4.170 -0.003 0.000 0.291 265 I C 0.498 176.663 176.117 0.081 0.000 1.006 265 I CA -1.235 60.112 61.300 0.078 0.000 1.265 265 I CB 1.214 39.274 38.000 0.100 0.000 1.387 265 I HN 0.360 nan 8.210 nan 0.000 0.475 266 N N 4.905 123.639 118.700 0.056 0.000 2.359 266 N HA -0.044 4.694 4.740 -0.003 0.000 0.261 266 N C 1.117 176.653 175.510 0.044 0.000 1.267 266 N CA 0.620 53.726 53.050 0.093 0.000 0.864 266 N CB 1.070 39.573 38.487 0.027 0.000 1.063 266 N HN 0.768 nan 8.380 nan 0.000 0.474 267 A N 4.213 127.059 122.820 0.044 0.000 1.986 267 A HA -0.158 4.160 4.320 -0.003 0.000 0.220 267 A C 1.905 179.483 177.584 -0.009 0.000 1.171 267 A CA 2.107 54.156 52.037 0.020 0.000 0.640 267 A CB -0.512 18.493 19.000 0.009 0.000 0.811 267 A HN 0.776 nan 8.150 nan 0.000 0.451 268 A N -1.014 121.783 122.820 -0.038 0.000 2.195 268 A HA 0.350 4.669 4.320 -0.003 0.000 0.210 268 A C 1.416 178.973 177.584 -0.044 0.000 1.165 268 A CA 0.767 52.774 52.037 -0.050 0.000 0.806 268 A CB -0.513 18.438 19.000 -0.081 0.000 0.847 268 A HN 0.520 nan 8.150 nan 0.000 0.482 269 S N 1.180 116.857 115.700 -0.038 0.000 2.558 269 S HA 0.161 4.629 4.470 -0.003 0.000 0.293 269 S C -1.128 173.458 174.600 -0.023 0.000 1.292 269 S CA -0.420 57.757 58.200 -0.039 0.000 1.063 269 S CB 0.734 63.913 63.200 -0.036 0.000 0.831 269 S HN 0.340 nan 8.310 nan 0.000 0.499 270 P HA 0.147 nan 4.420 nan 0.000 0.261 270 P C -0.276 177.021 177.300 -0.005 0.000 1.268 270 P CA 0.152 63.244 63.100 -0.013 0.000 0.833 270 P CB 0.102 31.792 31.700 -0.017 0.000 1.231 271 N N 0.551 119.246 118.700 -0.007 0.000 2.389 271 N HA 0.117 4.855 4.740 -0.003 0.000 0.260 271 N C 1.018 176.534 175.510 0.010 0.000 1.191 271 N CA -0.227 52.825 53.050 0.003 0.000 0.885 271 N CB 0.458 38.942 38.487 -0.004 0.000 1.162 271 N HN 0.204 nan 8.380 nan 0.000 0.512 272 K N 0.849 121.257 120.400 0.014 0.000 2.074 272 K HA -0.209 4.109 4.320 -0.003 0.000 0.209 272 K C 1.605 178.226 176.600 0.036 0.000 1.048 272 K CA 1.310 57.613 56.287 0.026 0.000 0.926 272 K CB 0.215 32.734 32.500 0.032 0.000 0.713 272 K HN 0.059 nan 8.250 nan 0.000 0.444 273 E N 1.385 121.607 120.200 0.037 0.000 2.051 273 E HA -0.112 4.236 4.350 -0.003 0.000 0.192 273 E C 1.885 178.523 176.600 0.063 0.000 0.991 273 E CA 1.129 57.557 56.400 0.046 0.000 0.799 273 E CB -0.226 29.501 29.700 0.044 0.000 0.748 273 E HN 0.200 nan 8.360 nan 0.000 0.449 274 L N -0.091 121.178 121.223 0.076 0.000 2.012 274 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 274 L C 2.527 179.437 176.870 0.068 0.000 1.073 274 L CA 1.168 56.090 54.840 0.136 0.000 0.748 274 L CB -0.840 41.306 42.059 0.144 0.000 0.891 274 L HN 0.192 nan 8.230 nan 0.000 0.431 275 A N 1.682 124.508 122.820 0.010 0.000 1.870 275 A HA -0.323 3.995 4.320 -0.003 0.000 0.219 275 A C 2.305 179.867 177.584 -0.037 0.000 1.224 275 A CA 2.787 54.807 52.037 -0.028 0.000 0.650 275 A CB -0.743 18.249 19.000 -0.014 0.000 0.836 275 A HN 0.587 nan 8.150 nan 0.000 0.454 276 K N -0.255 120.119 120.400 -0.042 0.000 2.209 276 K HA -0.159 4.159 4.320 -0.003 0.000 0.204 276 K C 1.868 178.387 176.600 -0.134 0.000 1.048 276 K CA 1.692 57.890 56.287 -0.148 0.000 0.940 276 K CB -0.288 32.196 32.500 -0.027 0.000 0.729 276 K HN 0.642 nan 8.250 nan 0.000 0.451 277 E N 0.592 120.796 120.200 0.007 0.000 2.072 277 E HA -0.214 4.134 4.350 -0.003 0.000 0.191 277 E C 1.833 178.506 176.600 0.120 0.000 0.985 277 E CA 1.084 57.554 56.400 0.117 0.000 0.801 277 E CB -0.216 29.637 29.700 0.255 0.000 0.750 277 E HN 0.475 nan 8.360 nan 0.000 0.452 278 F N 1.134 120.913 119.950 -0.285 0.000 2.102 278 F HA -0.128 4.398 4.527 -0.003 0.000 0.298 278 F C 1.795 177.469 175.800 -0.210 0.000 1.105 278 F CA 1.329 58.953 58.000 -0.627 0.000 1.239 278 F CB -0.103 38.214 39.000 -1.140 0.000 0.991 278 F HN -0.001 nan 8.300 nan 0.000 0.474 279 L N 0.071 121.115 121.223 -0.297 0.000 2.005 279 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 279 L C 2.460 179.121 176.870 -0.349 0.000 1.072 279 L CA 1.765 56.359 54.840 -0.410 0.000 0.744 279 L CB -0.822 40.901 42.059 -0.559 0.000 0.895 279 L HN 0.171 nan 8.230 nan 0.000 0.433 280 E N -0.021 119.954 120.200 -0.375 0.000 2.072 280 E HA -0.117 4.231 4.350 -0.003 0.000 0.190 280 E C 1.387 178.032 176.600 0.075 0.000 0.982 280 E CA 0.845 57.098 56.400 -0.246 0.000 0.803 280 E CB 0.079 29.386 29.700 -0.655 0.000 0.755 280 E HN 0.457 nan 8.360 nan 0.000 0.453 281 N N -0.944 117.791 118.700 0.058 0.000 2.280 281 N HA 0.032 4.770 4.740 -0.003 0.000 0.192 281 N C 0.317 175.737 175.510 -0.149 0.000 1.109 281 N CA 0.495 53.581 53.050 0.060 0.000 0.855 281 N CB 0.532 39.110 38.487 0.152 0.000 0.974 281 N HN 0.196 nan 8.380 nan 0.000 0.482 282 Y N -0.480 119.700 120.300 -0.199 0.000 3.011 282 Y HA 0.192 4.740 4.550 -0.003 0.000 0.231 282 Y C 1.730 177.422 175.900 -0.347 0.000 0.983 282 Y CA -0.367 57.573 58.100 -0.266 0.000 1.429 282 Y CB -0.471 37.768 38.460 -0.369 0.000 1.491 282 Y HN -0.154 nan 8.280 nan 0.000 0.444 283 L N 0.579 121.550 121.223 -0.421 0.000 1.988 283 L HA -0.008 4.330 4.340 -0.003 0.000 0.207 283 L C 0.985 177.778 176.870 -0.128 0.000 1.071 283 L CA 1.868 56.532 54.840 -0.292 0.000 0.744 283 L CB -0.811 41.062 42.059 -0.310 0.000 0.893 283 L HN 0.178 nan 8.230 nan 0.000 0.433 284 L N 1.304 122.488 121.223 -0.065 0.000 2.858 284 L HA 0.105 4.443 4.340 -0.003 0.000 0.243 284 L C 0.018 176.881 176.870 -0.012 0.000 1.416 284 L CA 0.077 54.928 54.840 0.019 0.000 1.182 284 L CB -1.560 40.612 42.059 0.189 0.000 1.564 284 L HN 0.489 nan 8.230 nan 0.000 0.436 285 T N -6.531 107.973 114.554 -0.083 0.000 2.901 285 T HA 0.300 4.648 4.350 -0.003 0.000 0.293 285 T C 0.485 175.081 174.700 -0.174 0.000 1.084 285 T CA -0.819 61.221 62.100 -0.100 0.000 1.008 285 T CB 1.977 70.773 68.868 -0.121 0.000 1.170 285 T HN 0.016 nan 8.240 nan 0.000 0.509 286 D N 0.472 120.783 120.400 -0.149 0.000 2.097 286 D HA -0.107 4.531 4.640 -0.003 0.000 0.195 286 D C 2.038 178.108 176.300 -0.385 0.000 0.989 286 D CA 1.876 55.719 54.000 -0.261 0.000 0.827 286 D CB -0.049 40.750 40.800 -0.001 0.000 0.966 286 D HN 0.918 nan 8.370 nan 0.000 0.456 287 E N 0.398 120.480 120.200 -0.196 0.000 2.153 287 E HA -0.114 4.234 4.350 -0.003 0.000 0.194 287 E C 2.148 178.644 176.600 -0.172 0.000 0.988 287 E CA 1.276 57.584 56.400 -0.154 0.000 0.811 287 E CB -0.485 29.163 29.700 -0.087 0.000 0.746 287 E HN 0.277 nan 8.360 nan 0.000 0.466 288 G N 2.054 110.743 108.800 -0.185 0.000 2.464 288 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.214 288 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.214 288 G C 1.656 176.451 174.900 -0.174 0.000 1.218 288 G CA 0.913 45.926 45.100 -0.146 0.000 0.794 288 G HN 0.177 nan 8.290 nan 0.000 0.542 289 L N 0.399 121.462 121.223 -0.267 0.000 2.079 289 L HA -0.083 4.255 4.340 -0.003 0.000 0.210 289 L C 2.740 179.427 176.870 -0.306 0.000 1.081 289 L CA 1.563 56.248 54.840 -0.258 0.000 0.752 289 L CB -0.466 41.418 42.059 -0.292 0.000 0.896 289 L HN 0.374 nan 8.230 nan 0.000 0.433 290 E N 0.554 120.416 120.200 -0.564 0.000 2.097 290 E HA -0.283 4.065 4.350 -0.003 0.000 0.196 290 E C 2.219 178.786 176.600 -0.055 0.000 1.000 290 E CA 1.383 57.618 56.400 -0.274 0.000 0.804 290 E CB -0.002 29.558 29.700 -0.232 0.000 0.740 290 E HN 0.487 nan 8.360 nan 0.000 0.454 291 A N 0.281 123.059 122.820 -0.071 0.000 1.898 291 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 291 A C 2.373 179.954 177.584 -0.005 0.000 1.181 291 A CA 1.442 53.470 52.037 -0.015 0.000 0.620 291 A CB -0.495 18.503 19.000 -0.003 0.000 0.819 291 A HN 0.224 nan 8.150 nan 0.000 0.442 292 V N 0.561 120.465 119.914 -0.018 0.000 2.323 292 V HA -0.213 3.905 4.120 -0.003 0.000 0.244 292 V C 2.379 178.476 176.094 0.004 0.000 1.041 292 V CA 2.166 64.456 62.300 -0.017 0.000 1.025 292 V CB -1.124 30.684 31.823 -0.025 0.000 0.656 292 V HN 0.710 nan 8.190 nan 0.000 0.451 293 N N 1.197 119.921 118.700 0.040 0.000 2.149 293 N HA -0.235 4.503 4.740 -0.003 0.000 0.188 293 N C 1.812 177.376 175.510 0.089 0.000 1.019 293 N CA 1.812 54.919 53.050 0.096 0.000 0.857 293 N CB -0.253 38.360 38.487 0.210 0.000 0.997 293 N HN 0.685 nan 8.380 nan 0.000 0.426 294 K N -1.043 119.402 120.400 0.076 0.000 2.283 294 K HA -0.092 4.226 4.320 -0.003 0.000 0.202 294 K C 1.316 177.940 176.600 0.039 0.000 1.048 294 K CA 1.464 57.792 56.287 0.070 0.000 0.948 294 K CB -0.035 32.502 32.500 0.062 0.000 0.742 294 K HN 0.127 nan 8.250 nan 0.000 0.458 295 D N 0.862 121.266 120.400 0.006 0.000 2.106 295 D HA 0.005 4.643 4.640 -0.003 0.000 0.203 295 D C -0.211 176.070 176.300 -0.032 0.000 0.977 295 D CA 1.075 55.054 54.000 -0.036 0.000 0.844 295 D CB 0.429 41.174 40.800 -0.092 0.000 1.002 295 D HN 0.097 nan 8.370 nan 0.000 0.461 296 K N -0.081 120.303 120.400 -0.026 0.000 2.581 296 K HA 0.331 4.649 4.320 -0.003 0.000 0.249 296 K C -2.745 173.857 176.600 0.003 0.000 0.966 296 K CA -1.840 54.442 56.287 -0.008 0.000 0.811 296 K CB 2.730 35.216 32.500 -0.023 0.000 1.223 296 K HN -0.104 nan 8.250 nan 0.000 0.438 297 P HA -0.074 nan 4.420 nan 0.000 0.261 297 P C 0.138 177.405 177.300 -0.055 0.000 1.165 297 P CA 0.371 63.447 63.100 -0.041 0.000 0.759 297 P CB 0.529 32.120 31.700 -0.181 0.000 0.772 298 L N 2.012 123.248 121.223 0.022 0.000 2.477 298 L HA 0.206 4.544 4.340 -0.003 0.000 0.220 298 L C 1.631 178.522 176.870 0.035 0.000 1.106 298 L CA 1.026 55.897 54.840 0.052 0.000 0.851 298 L CB -0.677 41.436 42.059 0.091 0.000 0.994 298 L HN 0.756 nan 8.230 nan 0.000 0.462 299 G N 0.206 109.010 108.800 0.006 0.000 2.662 299 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.236 299 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.236 299 G C -0.182 174.782 174.900 0.107 0.000 1.212 299 G CA -0.254 44.866 45.100 0.033 0.000 0.968 299 G HN 0.367 nan 8.290 nan 0.000 0.576 300 A N 0.988 123.871 122.820 0.105 0.000 2.478 300 A HA 0.749 5.067 4.320 -0.003 0.000 0.327 300 A C 0.960 178.611 177.584 0.112 0.000 1.431 300 A CA 0.594 52.692 52.037 0.102 0.000 1.014 300 A CB -0.302 18.749 19.000 0.086 0.000 1.143 300 A HN 2.283 nan 8.150 nan 0.000 0.532 301 V N 0.196 120.194 119.914 0.141 0.000 3.332 301 V HA 0.353 4.471 4.120 -0.003 0.000 0.305 301 V C 1.246 177.435 176.094 0.157 0.000 1.114 301 V CA 0.668 63.060 62.300 0.153 0.000 1.194 301 V CB 0.358 32.322 31.823 0.234 0.000 1.027 301 V HN 1.036 nan 8.190 nan 0.000 0.492 302 A N 2.264 125.136 122.820 0.087 0.000 2.095 302 A HA 0.331 4.649 4.320 -0.003 0.000 0.212 302 A C 1.149 178.767 177.584 0.056 0.000 1.162 302 A CA 0.277 52.349 52.037 0.059 0.000 0.753 302 A CB -0.352 18.541 19.000 -0.179 0.000 0.840 302 A HN 1.010 nan 8.150 nan 0.000 0.468 303 L N 1.387 122.628 121.223 0.031 0.000 2.515 303 L HA 0.165 4.503 4.340 -0.003 0.000 0.281 303 L C 1.088 177.955 176.870 -0.004 0.000 1.131 303 L CA 0.212 55.028 54.840 -0.039 0.000 0.905 303 L CB -0.119 41.942 42.059 0.004 0.000 1.246 303 L HN 0.293 nan 8.230 nan 0.000 0.463 304 K N 1.579 121.836 120.400 -0.239 0.000 2.097 304 K HA -0.287 4.031 4.320 -0.003 0.000 0.214 304 K C 2.023 178.611 176.600 -0.019 0.000 1.052 304 K CA 2.163 58.271 56.287 -0.299 0.000 0.932 304 K CB -0.314 31.892 32.500 -0.491 0.000 0.716 304 K HN 0.910 nan 8.250 nan 0.000 0.455 305 S N 0.403 116.094 115.700 -0.016 0.000 2.353 305 S HA -0.245 4.223 4.470 -0.003 0.000 0.222 305 S C 2.100 176.774 174.600 0.123 0.000 1.035 305 S CA 1.336 59.563 58.200 0.044 0.000 1.025 305 S CB -0.762 62.458 63.200 0.033 0.000 0.902 305 S HN 0.374 nan 8.310 nan 0.000 0.440 306 Y N 3.217 123.525 120.300 0.013 0.000 2.220 306 Y HA 0.014 4.562 4.550 -0.003 0.000 0.291 306 Y C 2.519 178.458 175.900 0.065 0.000 1.129 306 Y CA 1.564 59.685 58.100 0.034 0.000 1.161 306 Y CB -0.679 37.798 38.460 0.027 0.000 0.997 306 Y HN 0.503 nan 8.280 nan 0.000 0.522 307 E N 0.388 120.657 120.200 0.114 0.000 2.118 307 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 307 E C 1.780 178.395 176.600 0.024 0.000 0.992 307 E CA 2.065 58.510 56.400 0.075 0.000 0.804 307 E CB -0.617 29.238 29.700 0.258 0.000 0.741 307 E HN 0.584 nan 8.360 nan 0.000 0.458 308 E N 0.346 120.586 120.200 0.066 0.000 2.130 308 E HA -0.269 4.079 4.350 -0.003 0.000 0.196 308 E C 2.051 178.639 176.600 -0.020 0.000 0.998 308 E CA 1.744 58.172 56.400 0.045 0.000 0.806 308 E CB -0.132 29.600 29.700 0.054 0.000 0.738 308 E HN 0.760 nan 8.360 nan 0.000 0.459 309 E N 0.023 120.173 120.200 -0.083 0.000 2.122 309 E HA -0.118 4.230 4.350 -0.003 0.000 0.190 309 E C 1.778 178.290 176.600 -0.148 0.000 0.977 309 E CA 0.418 56.754 56.400 -0.107 0.000 0.820 309 E CB -0.120 29.517 29.700 -0.104 0.000 0.770 309 E HN 0.084 nan 8.360 nan 0.000 0.462 310 L N 1.235 122.308 121.223 -0.251 0.000 2.551 310 L HA 0.117 4.455 4.340 -0.003 0.000 0.228 310 L C 2.275 179.094 176.870 -0.085 0.000 1.153 310 L CA 1.041 55.762 54.840 -0.198 0.000 0.851 310 L CB -0.409 41.474 42.059 -0.294 0.000 0.959 310 L HN 0.297 nan 8.230 nan 0.000 0.451 311 A N -0.491 122.290 122.820 -0.064 0.000 1.978 311 A HA -0.195 4.123 4.320 -0.003 0.000 0.220 311 A C 2.186 179.753 177.584 -0.029 0.000 1.170 311 A CA 1.292 53.312 52.037 -0.028 0.000 0.636 311 A CB -0.322 18.671 19.000 -0.012 0.000 0.810 311 A HN 0.276 nan 8.150 nan 0.000 0.448 312 K N 0.823 121.200 120.400 -0.038 0.000 2.280 312 K HA -0.105 4.214 4.320 -0.003 0.000 0.202 312 K C 0.255 176.827 176.600 -0.046 0.000 1.047 312 K CA 0.450 56.714 56.287 -0.038 0.000 0.942 312 K CB -0.590 31.887 32.500 -0.038 0.000 0.739 312 K HN 0.502 nan 8.250 nan 0.000 0.457 313 D N 2.793 123.166 120.400 -0.045 0.000 2.349 313 D HA -0.003 4.635 4.640 -0.003 0.000 0.266 313 D C -1.400 174.853 176.300 -0.079 0.000 1.293 313 D CA -1.795 52.168 54.000 -0.061 0.000 0.926 313 D CB 1.181 41.961 40.800 -0.033 0.000 1.090 313 D HN -0.042 nan 8.370 nan 0.000 0.502 314 P HA -0.185 nan 4.420 nan 0.000 0.218 314 P C 1.150 178.358 177.300 -0.153 0.000 1.146 314 P CA 0.943 63.974 63.100 -0.115 0.000 0.813 314 P CB 0.411 32.035 31.700 -0.127 0.000 0.778 315 R N -0.759 119.584 120.500 -0.262 0.000 2.066 315 R HA -0.072 4.266 4.340 -0.003 0.000 0.232 315 R C 2.425 178.667 176.300 -0.097 0.000 1.131 315 R CA 1.182 57.016 56.100 -0.444 0.000 0.955 315 R CB -0.853 28.766 30.300 -1.136 0.000 0.851 315 R HN 0.177 nan 8.270 nan 0.000 0.432 316 I N 1.040 121.639 120.570 0.048 0.000 2.226 316 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 316 I C 2.509 178.675 176.117 0.080 0.000 1.100 316 I CA 1.430 62.835 61.300 0.175 0.000 1.374 316 I CB -0.737 37.340 38.000 0.128 0.000 1.057 316 I HN 0.147 nan 8.210 nan 0.000 0.413 317 A N 0.535 123.363 122.820 0.014 0.000 1.873 317 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 317 A C 2.534 180.120 177.584 0.002 0.000 1.193 317 A CA 2.437 54.471 52.037 -0.005 0.000 0.629 317 A CB -1.276 17.705 19.000 -0.030 0.000 0.826 317 A HN 0.421 nan 8.150 nan 0.000 0.447 318 A N -1.355 121.462 122.820 -0.004 0.000 1.972 318 A HA -0.048 4.270 4.320 -0.003 0.000 0.219 318 A C 2.279 179.889 177.584 0.045 0.000 1.169 318 A CA 2.260 54.301 52.037 0.006 0.000 0.635 318 A CB -1.252 17.742 19.000 -0.010 0.000 0.810 318 A HN 0.469 nan 8.150 nan 0.000 0.446 319 T N 0.339 114.949 114.554 0.093 0.000 2.622 319 T HA -0.186 4.162 4.350 -0.003 0.000 0.266 319 T C 1.947 176.693 174.700 0.076 0.000 1.047 319 T CA 1.847 64.022 62.100 0.125 0.000 1.159 319 T CB -0.289 68.699 68.868 0.199 0.000 0.863 319 T HN 0.308 nan 8.240 nan 0.000 0.422 320 M N 1.087 120.722 119.600 0.058 0.000 2.213 320 M HA -0.035 4.443 4.480 -0.003 0.000 0.263 320 M C 2.249 178.554 176.300 0.007 0.000 1.062 320 M CA 1.208 56.523 55.300 0.025 0.000 1.105 320 M CB -1.195 31.403 32.600 -0.002 0.000 1.385 320 M HN 0.419 nan 8.290 nan 0.000 0.417 321 E N 0.355 120.558 120.200 0.006 0.000 2.077 321 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 321 E C 1.749 178.351 176.600 0.004 0.000 0.989 321 E CA 1.100 57.497 56.400 -0.004 0.000 0.800 321 E CB 0.135 29.829 29.700 -0.009 0.000 0.746 321 E HN 0.466 nan 8.360 nan 0.000 0.452 322 N N 0.256 118.967 118.700 0.018 0.000 2.216 322 N HA -0.098 4.640 4.740 -0.003 0.000 0.183 322 N C 1.727 177.258 175.510 0.034 0.000 1.017 322 N CA 1.093 54.157 53.050 0.022 0.000 0.861 322 N CB -0.238 38.266 38.487 0.028 0.000 0.986 322 N HN 0.223 nan 8.380 nan 0.000 0.428 323 A N 1.782 124.629 122.820 0.045 0.000 1.908 323 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 323 A C 2.164 179.771 177.584 0.038 0.000 1.181 323 A CA 1.207 53.282 52.037 0.063 0.000 0.627 323 A CB -0.458 18.584 19.000 0.070 0.000 0.818 323 A HN 0.206 nan 8.150 nan 0.000 0.445 324 Q N -0.083 119.721 119.800 0.007 0.000 2.045 324 Q HA -0.226 4.112 4.340 -0.003 0.000 0.206 324 Q C 1.935 177.935 176.000 0.000 0.000 0.991 324 Q CA 2.173 57.969 55.803 -0.012 0.000 0.851 324 Q CB -0.413 28.311 28.738 -0.024 0.000 0.911 324 Q HN 0.742 nan 8.270 nan 0.000 0.418 325 K N -0.186 120.217 120.400 0.004 0.000 2.365 325 K HA -0.000 4.318 4.320 -0.003 0.000 0.199 325 K C 1.227 177.832 176.600 0.008 0.000 1.045 325 K CA 0.723 57.012 56.287 0.003 0.000 0.962 325 K CB 0.010 32.511 32.500 0.001 0.000 0.759 325 K HN 0.176 nan 8.250 nan 0.000 0.469 326 G N 0.994 109.810 108.800 0.028 0.000 2.736 326 G HA2 0.339 4.297 3.960 -0.003 0.000 0.229 326 G HA3 0.339 4.297 3.960 -0.003 0.000 0.229 326 G C -1.123 173.816 174.900 0.065 0.000 1.380 326 G CA -0.545 44.577 45.100 0.036 0.000 1.040 326 G HN 0.216 nan 8.290 nan 0.000 0.568 327 E N -1.437 118.831 120.200 0.113 0.000 2.343 327 E HA 0.406 4.754 4.350 -0.003 0.000 0.278 327 E C -1.009 175.806 176.600 0.358 0.000 0.910 327 E CA -0.903 55.605 56.400 0.178 0.000 0.757 327 E CB 2.145 31.926 29.700 0.134 0.000 1.218 327 E HN 0.448 nan 8.360 nan 0.000 0.435 328 I N 3.065 123.827 120.570 0.319 0.000 2.845 328 I HA -0.049 4.119 4.170 -0.003 0.000 0.296 328 I C 0.246 176.648 176.117 0.476 0.000 1.216 328 I CA 0.197 61.726 61.300 0.383 0.000 1.438 328 I CB 0.386 38.538 38.000 0.252 0.000 1.342 328 I HN 0.624 nan 8.210 nan 0.000 0.577 329 M N 8.416 128.285 119.600 0.449 0.000 2.245 329 M HA 0.233 4.711 4.480 -0.003 0.000 0.330 329 M C -2.165 174.163 176.300 0.047 0.000 1.098 329 M CA -1.234 54.052 55.300 -0.023 0.000 1.172 329 M CB -0.161 32.203 32.600 -0.394 0.000 1.467 329 M HN 0.366 nan 8.290 nan 0.000 0.454 330 P HA 0.106 nan 4.420 nan 0.000 0.274 330 P C -0.440 176.777 177.300 -0.139 0.000 1.256 330 P CA -0.262 62.655 63.100 -0.305 0.000 0.795 330 P CB 0.447 31.559 31.700 -0.980 0.000 1.038 331 N N 0.696 119.397 118.700 0.001 0.000 2.177 331 N HA 0.051 4.789 4.740 -0.003 0.000 0.218 331 N C 0.403 175.877 175.510 -0.059 0.000 1.182 331 N CA -0.156 52.904 53.050 0.018 0.000 0.882 331 N CB -0.484 38.102 38.487 0.166 0.000 1.052 331 N HN 0.391 nan 8.380 nan 0.000 0.519 332 I N -1.709 118.822 120.570 -0.065 0.000 2.892 332 I HA 0.202 4.370 4.170 -0.003 0.000 0.287 332 I C -1.543 174.487 176.117 -0.144 0.000 1.205 332 I CA -1.324 59.939 61.300 -0.062 0.000 1.409 332 I CB 0.398 38.334 38.000 -0.106 0.000 1.367 332 I HN -0.317 nan 8.210 nan 0.000 0.597 333 P HA -0.174 nan 4.420 nan 0.000 0.217 333 P C 1.075 178.306 177.300 -0.114 0.000 1.148 333 P CA 1.399 64.395 63.100 -0.172 0.000 0.828 333 P CB 0.037 31.624 31.700 -0.189 0.000 0.783 334 Q N -1.946 117.785 119.800 -0.114 0.000 2.364 334 Q HA -0.082 4.256 4.340 -0.003 0.000 0.209 334 Q C 1.924 178.021 176.000 0.162 0.000 0.977 334 Q CA 1.057 56.853 55.803 -0.012 0.000 0.885 334 Q CB -0.893 27.703 28.738 -0.235 0.000 0.941 334 Q HN 0.233 nan 8.270 nan 0.000 0.464 335 M N -0.024 119.616 119.600 0.066 0.000 2.082 335 M HA -0.190 4.288 4.480 -0.003 0.000 0.258 335 M C 2.166 178.563 176.300 0.162 0.000 1.069 335 M CA 2.197 57.519 55.300 0.035 0.000 1.102 335 M CB -1.601 30.952 32.600 -0.079 0.000 1.336 335 M HN 0.383 nan 8.290 nan 0.000 0.404 336 S N 0.323 116.131 115.700 0.182 0.000 2.399 336 S HA -0.064 4.404 4.470 -0.003 0.000 0.231 336 S C 2.110 176.854 174.600 0.241 0.000 1.022 336 S CA 1.299 59.646 58.200 0.246 0.000 0.983 336 S CB -0.689 62.579 63.200 0.114 0.000 0.803 336 S HN 0.443 nan 8.310 nan 0.000 0.480 337 A N 1.442 124.377 122.820 0.191 0.000 1.902 337 A HA 0.073 4.391 4.320 -0.003 0.000 0.217 337 A C 1.957 179.671 177.584 0.216 0.000 1.181 337 A CA 1.458 53.609 52.037 0.191 0.000 0.623 337 A CB -1.150 17.965 19.000 0.191 0.000 0.818 337 A HN 0.631 nan 8.150 nan 0.000 0.443 338 F N -0.701 119.271 119.950 0.037 0.000 2.046 338 F HA -0.204 4.321 4.527 -0.003 0.000 0.297 338 F C 2.099 177.849 175.800 -0.084 0.000 1.123 338 F CA 1.783 59.687 58.000 -0.161 0.000 1.199 338 F CB -0.769 37.934 39.000 -0.494 0.000 0.972 338 F HN 0.402 nan 8.300 nan 0.000 0.474 339 W N -0.999 120.155 121.300 -0.244 0.000 2.333 339 W HA -0.279 4.379 4.660 -0.003 0.000 0.316 339 W C 2.582 178.985 176.519 -0.195 0.000 1.215 339 W CA 1.441 58.590 57.345 -0.327 0.000 1.278 339 W CB -1.115 28.325 29.460 -0.035 0.000 1.154 339 W HN 0.197 nan 8.180 nan 0.000 0.486 340 Y N 0.959 121.325 120.300 0.111 0.000 2.165 340 Y HA -0.315 4.234 4.550 -0.003 0.000 0.286 340 Y C 2.343 178.236 175.900 -0.011 0.000 1.155 340 Y CA 2.316 60.444 58.100 0.046 0.000 1.164 340 Y CB -0.752 37.737 38.460 0.049 0.000 0.978 340 Y HN -0.065 nan 8.280 nan 0.000 0.513 341 A N -0.960 121.926 122.820 0.110 0.000 1.930 341 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 341 A C 2.246 179.767 177.584 -0.105 0.000 1.175 341 A CA 1.941 53.987 52.037 0.015 0.000 0.627 341 A CB -1.169 17.850 19.000 0.032 0.000 0.815 341 A HN 0.327 nan 8.150 nan 0.000 0.443 342 V N -0.248 119.537 119.914 -0.216 0.000 2.488 342 V HA -0.168 3.950 4.120 -0.003 0.000 0.246 342 V C 2.487 178.548 176.094 -0.055 0.000 1.046 342 V CA 1.792 63.992 62.300 -0.166 0.000 1.053 342 V CB -0.840 30.770 31.823 -0.353 0.000 0.679 342 V HN 0.587 nan 8.190 nan 0.000 0.458 343 R N 0.908 121.368 120.500 -0.067 0.000 2.127 343 R HA -0.242 4.096 4.340 -0.003 0.000 0.228 343 R C 2.622 178.868 176.300 -0.090 0.000 1.125 343 R CA 2.840 58.908 56.100 -0.054 0.000 0.904 343 R CB -0.898 29.330 30.300 -0.120 0.000 0.831 343 R HN 0.686 nan 8.270 nan 0.000 0.431 344 T N -0.585 113.857 114.554 -0.185 0.000 2.653 344 T HA -0.234 4.115 4.350 -0.003 0.000 0.268 344 T C 2.001 176.658 174.700 -0.072 0.000 1.035 344 T CA 1.594 63.603 62.100 -0.151 0.000 1.154 344 T CB -0.790 67.960 68.868 -0.196 0.000 0.862 344 T HN 0.454 nan 8.240 nan 0.000 0.441 345 A N 1.750 124.538 122.820 -0.053 0.000 1.859 345 A HA -0.085 4.234 4.320 -0.003 0.000 0.218 345 A C 2.739 180.325 177.584 0.003 0.000 1.209 345 A CA 2.434 54.462 52.037 -0.015 0.000 0.639 345 A CB -1.434 17.566 19.000 -0.001 0.000 0.835 345 A HN 0.435 nan 8.150 nan 0.000 0.450 346 V N 0.732 120.661 119.914 0.025 0.000 2.231 346 V HA -0.331 3.787 4.120 -0.003 0.000 0.248 346 V C 2.464 178.568 176.094 0.017 0.000 1.054 346 V CA 2.054 64.380 62.300 0.042 0.000 1.015 346 V CB -0.918 30.959 31.823 0.090 0.000 0.638 346 V HN 0.536 nan 8.190 nan 0.000 0.444 347 I N 0.632 121.204 120.570 0.003 0.000 2.064 347 I HA -0.320 3.848 4.170 -0.003 0.000 0.234 347 I C 2.432 178.539 176.117 -0.017 0.000 1.019 347 I CA 2.066 63.358 61.300 -0.013 0.000 1.301 347 I CB -1.737 36.245 38.000 -0.031 0.000 1.017 347 I HN 0.445 nan 8.210 nan 0.000 0.392 348 N N 0.819 119.506 118.700 -0.021 0.000 2.061 348 N HA -0.190 4.548 4.740 -0.003 0.000 0.193 348 N C 1.843 177.346 175.510 -0.011 0.000 1.030 348 N CA 1.909 54.949 53.050 -0.017 0.000 0.856 348 N CB -0.231 38.245 38.487 -0.018 0.000 1.023 348 N HN 0.469 nan 8.380 nan 0.000 0.424 349 A N 1.364 124.181 122.820 -0.006 0.000 1.883 349 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 349 A C 2.429 180.008 177.584 -0.007 0.000 1.186 349 A CA 2.158 54.193 52.037 -0.003 0.000 0.624 349 A CB -0.912 18.090 19.000 0.003 0.000 0.822 349 A HN 0.361 nan 8.150 nan 0.000 0.444 350 A N 0.054 122.869 122.820 -0.008 0.000 2.024 350 A HA -0.078 4.241 4.320 -0.003 0.000 0.220 350 A C 2.391 179.963 177.584 -0.019 0.000 1.164 350 A CA 2.284 54.312 52.037 -0.014 0.000 0.643 350 A CB -0.793 18.197 19.000 -0.017 0.000 0.806 350 A HN 1.075 nan 8.150 nan 0.000 0.451 351 S N -2.457 113.232 115.700 -0.018 0.000 2.528 351 S HA 0.363 4.831 4.470 -0.003 0.000 0.219 351 S C 1.549 176.139 174.600 -0.017 0.000 0.985 351 S CA 1.126 59.315 58.200 -0.019 0.000 0.914 351 S CB -0.148 63.041 63.200 -0.019 0.000 0.776 351 S HN 1.882 nan 8.310 nan 0.000 0.526 352 G N 1.945 110.737 108.800 -0.014 0.000 2.199 352 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.254 352 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.254 352 G C 0.986 175.881 174.900 -0.009 0.000 0.982 352 G CA 0.224 45.317 45.100 -0.011 0.000 0.632 352 G HN 0.415 nan 8.290 nan 0.000 0.529 353 R N 0.347 120.841 120.500 -0.009 0.000 2.316 353 R HA 0.144 4.482 4.340 -0.003 0.000 0.202 353 R C 1.045 177.342 176.300 -0.004 0.000 1.029 353 R CA 0.949 57.045 56.100 -0.007 0.000 1.018 353 R CB -0.057 30.237 30.300 -0.009 0.000 0.888 353 R HN 0.686 nan 8.270 nan 0.000 0.471 354 Q N -0.848 118.950 119.800 -0.004 0.000 2.472 354 Q HA 0.163 4.501 4.340 -0.003 0.000 0.281 354 Q C -0.943 175.057 176.000 0.001 0.000 0.997 354 Q CA -0.442 55.361 55.803 -0.000 0.000 0.828 354 Q CB 2.720 31.457 28.738 -0.000 0.000 1.443 354 Q HN 0.109 nan 8.270 nan 0.000 0.390 355 T N -2.373 112.184 114.554 0.004 0.000 2.913 355 T HA 0.267 4.615 4.350 -0.003 0.000 0.287 355 T C 1.313 176.018 174.700 0.008 0.000 1.008 355 T CA -0.628 61.476 62.100 0.006 0.000 1.067 355 T CB 0.919 69.792 68.868 0.009 0.000 0.996 355 T HN 0.326 nan 8.240 nan 0.000 0.513 356 V N 1.818 121.738 119.914 0.009 0.000 2.278 356 V HA -0.219 3.899 4.120 -0.003 0.000 0.251 356 V C 2.522 178.625 176.094 0.015 0.000 1.062 356 V CA 2.338 64.645 62.300 0.012 0.000 1.038 356 V CB -0.740 31.091 31.823 0.013 0.000 0.646 356 V HN 0.921 nan 8.190 nan 0.000 0.447 357 D N -0.437 119.973 120.400 0.016 0.000 2.084 357 D HA -0.172 4.466 4.640 -0.003 0.000 0.194 357 D C 2.127 178.438 176.300 0.018 0.000 0.990 357 D CA 1.547 55.558 54.000 0.019 0.000 0.826 357 D CB -0.202 40.609 40.800 0.019 0.000 0.971 357 D HN 0.597 nan 8.370 nan 0.000 0.453 358 E N 1.257 121.466 120.200 0.016 0.000 2.035 358 E HA -0.219 4.129 4.350 -0.003 0.000 0.204 358 E C 2.221 178.831 176.600 0.016 0.000 1.025 358 E CA 1.272 57.682 56.400 0.016 0.000 0.835 358 E CB -0.190 29.517 29.700 0.012 0.000 0.764 358 E HN 0.187 nan 8.360 nan 0.000 0.457 359 A N 1.535 124.363 122.820 0.013 0.000 1.869 359 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 359 A C 2.273 179.867 177.584 0.017 0.000 1.203 359 A CA 1.670 53.714 52.037 0.012 0.000 0.638 359 A CB -0.971 18.034 19.000 0.009 0.000 0.831 359 A HN 0.187 nan 8.150 nan 0.000 0.450 360 L N -0.669 120.567 121.223 0.021 0.000 2.275 360 L HA -0.165 4.173 4.340 -0.003 0.000 0.215 360 L C 2.540 179.427 176.870 0.028 0.000 1.119 360 L CA 1.565 56.422 54.840 0.027 0.000 0.790 360 L CB -0.501 41.574 42.059 0.026 0.000 0.919 360 L HN 0.571 nan 8.230 nan 0.000 0.443 361 K N 0.668 121.084 120.400 0.026 0.000 1.985 361 K HA -0.198 4.120 4.320 -0.003 0.000 0.210 361 K C 1.608 178.229 176.600 0.034 0.000 1.047 361 K CA 1.867 58.172 56.287 0.030 0.000 0.932 361 K CB -0.049 32.467 32.500 0.027 0.000 0.716 361 K HN 0.226 nan 8.250 nan 0.000 0.439 362 D N 0.700 121.119 120.400 0.032 0.000 2.104 362 D HA -0.191 4.447 4.640 -0.003 0.000 0.194 362 D C 1.929 178.254 176.300 0.042 0.000 0.994 362 D CA 1.450 55.472 54.000 0.036 0.000 0.830 362 D CB -0.307 40.511 40.800 0.030 0.000 0.959 362 D HN 0.427 nan 8.370 nan 0.000 0.452 363 A N 1.136 123.975 122.820 0.032 0.000 1.884 363 A HA -0.315 4.003 4.320 -0.003 0.000 0.219 363 A C 2.225 179.836 177.584 0.044 0.000 1.197 363 A CA 2.403 54.456 52.037 0.027 0.000 0.637 363 A CB -0.873 18.138 19.000 0.018 0.000 0.827 363 A HN 0.157 nan 8.150 nan 0.000 0.450 364 Q N -0.591 119.237 119.800 0.046 0.000 2.014 364 Q HA -0.148 4.190 4.340 -0.003 0.000 0.207 364 Q C 2.140 178.185 176.000 0.075 0.000 0.993 364 Q CA 2.859 58.695 55.803 0.056 0.000 0.850 364 Q CB -1.155 27.610 28.738 0.045 0.000 0.916 364 Q HN 0.627 nan 8.270 nan 0.000 0.417 365 T N 1.341 115.935 114.554 0.067 0.000 2.597 365 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 365 T C 1.549 176.302 174.700 0.088 0.000 1.053 365 T CA 1.641 63.785 62.100 0.073 0.000 1.165 365 T CB -0.533 68.371 68.868 0.060 0.000 0.863 365 T HN 0.392 nan 8.240 nan 0.000 0.427 366 N N 1.396 120.149 118.700 0.088 0.000 2.120 366 N HA -0.050 4.689 4.740 -0.003 0.000 0.188 366 N C 2.092 177.683 175.510 0.136 0.000 1.024 366 N CA 1.325 54.438 53.050 0.106 0.000 0.852 366 N CB -0.350 38.207 38.487 0.117 0.000 1.003 366 N HN 0.438 nan 8.380 nan 0.000 0.424 367 A N 0.534 123.438 122.820 0.140 0.000 2.119 367 A HA 0.218 4.536 4.320 -0.003 0.000 0.217 367 A C 2.078 179.830 177.584 0.279 0.000 1.153 367 A CA 1.265 53.424 52.037 0.202 0.000 0.692 367 A CB -0.127 18.965 19.000 0.153 0.000 0.799 367 A HN 0.319 nan 8.150 nan 0.000 0.458 368 A N -0.741 122.203 122.820 0.207 0.000 2.220 368 A HA 0.645 4.963 4.320 -0.003 0.000 0.211 368 A C 1.345 179.026 177.584 0.161 0.000 1.176 368 A CA 0.627 52.790 52.037 0.209 0.000 0.834 368 A CB -0.663 18.434 19.000 0.162 0.000 0.868 368 A HN 0.945 nan 8.150 nan 0.000 0.488 369 A N 0.446 123.352 122.820 0.143 0.000 2.583 369 A HA 0.287 4.606 4.320 -0.003 0.000 0.231 369 A C 0.136 177.796 177.584 0.126 0.000 1.065 369 A CA 0.346 52.452 52.037 0.115 0.000 0.760 369 A CB -0.013 19.046 19.000 0.099 0.000 1.001 369 A HN 0.571 nan 8.150 nan 0.000 0.509 370 E N -0.295 119.971 120.200 0.110 0.000 2.214 370 E HA 0.464 4.812 4.350 -0.003 0.000 0.274 370 E C -0.625 176.074 176.600 0.164 0.000 0.977 370 E CA -0.546 55.933 56.400 0.130 0.000 0.827 370 E CB 1.257 31.017 29.700 0.100 0.000 1.130 370 E HN 0.541 nan 8.360 nan 0.000 0.394 592 D N 3.606 123.969 120.400 -0.061 0.000 3.450 592 D HA -0.093 4.546 4.640 -0.003 0.000 0.202 592 D C 0.387 176.718 176.300 0.052 0.000 1.070 592 D CA 0.697 54.737 54.000 0.067 0.000 0.743 592 D CB 0.422 41.315 40.800 0.156 0.000 1.157 592 D HN 0.367 nan 8.370 nan 0.000 0.557 593 I N 2.026 122.672 120.570 0.127 0.000 3.576 593 I HA -0.023 4.145 4.170 -0.003 0.000 0.231 593 I C 1.331 177.520 176.117 0.121 0.000 1.331 593 I CA -0.131 61.266 61.300 0.161 0.000 1.063 593 I CB -0.334 37.831 38.000 0.276 0.000 1.517 593 I HN 0.489 nan 8.210 nan 0.000 0.817 594 S N 0.898 116.659 115.700 0.103 0.000 3.275 594 S HA -0.265 4.203 4.470 -0.003 0.000 0.385 594 S C -0.149 174.471 174.600 0.034 0.000 0.887 594 S CA 0.832 59.063 58.200 0.052 0.000 1.346 594 S CB -1.407 61.807 63.200 0.024 0.000 0.955 594 S HN 0.848 nan 8.310 nan 0.000 0.587 595 H N -0.897 118.172 119.070 -0.001 0.000 3.568 595 H HA 0.100 4.654 4.556 -0.003 0.000 0.220 595 H C 0.333 175.654 175.328 -0.012 0.000 1.218 595 H CA -0.546 55.499 56.048 -0.006 0.000 1.363 595 H CB 0.149 29.897 29.762 -0.024 0.000 2.546 595 H HN 0.311 nan 8.280 nan 0.000 0.560 596 K N 0.713 121.177 120.400 0.106 0.000 2.699 596 K HA 0.020 4.339 4.320 -0.003 0.000 0.205 596 K C 0.244 176.887 176.600 0.072 0.000 1.008 596 K CA 0.412 56.738 56.287 0.065 0.000 1.100 596 K CB -0.012 32.510 32.500 0.036 0.000 0.878 596 K HN 0.300 nan 8.250 nan 0.000 0.496 597 S N -0.054 115.712 115.700 0.109 0.000 2.600 597 S HA 0.695 5.163 4.470 -0.003 0.000 0.300 597 S C -0.865 173.829 174.600 0.157 0.000 1.087 597 S CA -0.954 57.311 58.200 0.108 0.000 0.965 597 S CB 1.506 64.764 63.200 0.097 0.000 1.089 597 S HN 0.201 nan 8.310 nan 0.000 0.496 598 F N 0.950 120.888 119.950 -0.019 0.000 2.683 598 F HA 0.508 5.033 4.527 -0.003 0.000 0.333 598 F C -2.803 172.981 175.800 -0.027 0.000 1.160 598 F CA -1.113 56.866 58.000 -0.035 0.000 1.099 598 F CB 0.560 39.532 39.000 -0.046 0.000 1.344 598 F HN 0.629 nan 8.300 nan 0.000 0.534 599 P HA 0.140 nan 4.420 nan 0.000 0.269 599 P C -0.561 176.499 177.300 -0.400 0.000 1.205 599 P CA -0.324 62.146 63.100 -1.050 0.000 0.780 599 P CB 0.366 31.682 31.700 -0.640 0.000 0.858 600 I N 0.901 121.309 120.570 -0.270 0.000 2.662 600 I HA -0.015 4.153 4.170 -0.003 0.000 0.285 600 I C 1.114 177.235 176.117 0.006 0.000 1.161 600 I CA 0.440 61.681 61.300 -0.098 0.000 1.415 600 I CB -0.502 37.398 38.000 -0.168 0.000 1.385 600 I HN 0.309 nan 8.210 nan 0.000 0.552 601 S N 7.297 123.075 115.700 0.130 0.000 2.707 601 S HA 0.798 5.266 4.470 -0.003 0.000 0.276 601 S C -0.360 174.346 174.600 0.177 0.000 1.179 601 S CA -0.677 57.587 58.200 0.107 0.000 0.992 601 S CB 1.084 64.325 63.200 0.069 0.000 1.030 601 S HN 0.640 nan 8.310 nan 0.000 0.554 602 M N 2.159 121.812 119.600 0.088 0.000 2.346 602 M HA 0.384 4.862 4.480 -0.003 0.000 0.287 602 M C -2.977 173.373 176.300 0.084 0.000 1.100 602 M CA -1.301 54.060 55.300 0.102 0.000 0.950 602 M CB 1.959 34.691 32.600 0.220 0.000 1.815 602 M HN 0.350 nan 8.290 nan 0.000 0.497 603 P HA 0.053 nan 4.420 nan 0.000 0.264 603 P C 0.149 177.543 177.300 0.156 0.000 1.183 603 P CA 0.029 63.183 63.100 0.090 0.000 0.763 603 P CB 0.467 32.214 31.700 0.079 0.000 0.807 604 M N 4.327 124.015 119.600 0.146 0.000 2.358 604 M HA -0.113 4.365 4.480 -0.003 0.000 0.264 604 M C 1.288 177.737 176.300 0.250 0.000 1.064 604 M CA 1.745 57.171 55.300 0.211 0.000 1.093 604 M CB -0.614 32.082 32.600 0.159 0.000 1.401 604 M HN 0.282 nan 8.290 nan 0.000 0.440 605 I N -0.225 120.452 120.570 0.178 0.000 2.163 605 I HA -0.256 3.912 4.170 -0.003 0.000 0.240 605 I C 2.302 178.485 176.117 0.110 0.000 1.081 605 I CA 1.695 63.068 61.300 0.121 0.000 1.353 605 I CB -1.386 36.684 38.000 0.117 0.000 1.054 605 I HN 0.477 nan 8.210 nan 0.000 0.407 606 E N 0.434 120.710 120.200 0.128 0.000 2.085 606 E HA -0.315 4.033 4.350 -0.003 0.000 0.194 606 E C 2.449 179.146 176.600 0.161 0.000 0.994 606 E CA 1.530 57.992 56.400 0.103 0.000 0.801 606 E CB -0.419 29.344 29.700 0.106 0.000 0.743 606 E HN 0.401 nan 8.360 nan 0.000 0.453 607 Y N 1.365 121.763 120.300 0.163 0.000 2.081 607 Y HA -0.271 4.277 4.550 -0.003 0.000 0.280 607 Y C 2.073 178.160 175.900 0.311 0.000 1.163 607 Y CA 2.146 60.443 58.100 0.328 0.000 1.135 607 Y CB -0.459 38.189 38.460 0.313 0.000 0.970 607 Y HN 0.059 nan 8.280 nan 0.000 0.498 608 L N -0.183 121.163 121.223 0.204 0.000 2.042 608 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 608 L C 2.400 179.194 176.870 -0.125 0.000 1.076 608 L CA 1.874 56.715 54.840 0.002 0.000 0.749 608 L CB -0.680 41.422 42.059 0.072 0.000 0.893 608 L HN 0.312 nan 8.230 nan 0.000 0.432 609 E N 0.072 120.221 120.200 -0.084 0.000 2.038 609 E HA -0.219 4.129 4.350 -0.003 0.000 0.195 609 E C 2.305 178.774 176.600 -0.218 0.000 1.000 609 E CA 1.156 57.477 56.400 -0.132 0.000 0.803 609 E CB -0.131 29.508 29.700 -0.102 0.000 0.750 609 E HN 0.454 nan 8.360 nan 0.000 0.448 610 R N -0.431 119.890 120.500 -0.298 0.000 2.189 610 R HA -0.016 4.322 4.340 -0.003 0.000 0.218 610 R C 1.391 177.229 176.300 -0.771 0.000 1.074 610 R CA 0.813 56.580 56.100 -0.555 0.000 0.991 610 R CB 0.080 29.939 30.300 -0.735 0.000 0.883 610 R HN 0.201 nan 8.270 nan 0.000 0.457 611 F N -1.748 118.026 119.950 -0.295 0.000 2.746 611 F HA 0.224 4.749 4.527 -0.003 0.000 0.313 611 F C 1.949 177.444 175.800 -0.507 0.000 1.095 611 F CA -0.083 57.725 58.000 -0.320 0.000 1.224 611 F CB 0.590 39.409 39.000 -0.302 0.000 1.060 611 F HN -0.148 nan 8.300 nan 0.000 0.584 612 S N -0.640 114.771 115.700 -0.481 0.000 3.429 612 S HA 0.219 4.687 4.470 -0.003 0.000 0.237 612 S C 1.622 176.042 174.600 -0.301 0.000 1.037 612 S CA 0.031 57.880 58.200 -0.585 0.000 0.806 612 S CB -0.508 62.101 63.200 -0.985 0.000 0.882 612 S HN 0.111 nan 8.310 nan 0.000 0.556 613 L N 1.813 122.936 121.223 -0.167 0.000 2.217 613 L HA 0.190 4.528 4.340 -0.003 0.000 0.211 613 L C 0.486 177.277 176.870 -0.132 0.000 1.107 613 L CA 0.647 55.452 54.840 -0.058 0.000 0.783 613 L CB -0.404 41.634 42.059 -0.035 0.000 0.919 613 L HN 0.299 nan 8.230 nan 0.000 0.442 614 K N -0.299 119.994 120.400 -0.179 0.000 3.035 614 K HA -0.179 4.139 4.320 -0.003 0.000 0.262 614 K C -0.139 176.383 176.600 -0.129 0.000 1.024 614 K CA 0.881 57.066 56.287 -0.171 0.000 0.748 614 K CB -2.041 30.355 32.500 -0.173 0.000 1.247 614 K HN 0.469 nan 8.250 nan 0.000 0.482 615 A N -0.284 122.465 122.820 -0.119 0.000 2.608 615 A HA 0.581 4.899 4.320 -0.003 0.000 0.292 615 A C -0.834 176.690 177.584 -0.100 0.000 1.066 615 A CA -0.919 51.059 52.037 -0.098 0.000 0.676 615 A CB 1.418 20.368 19.000 -0.083 0.000 1.277 615 A HN -0.016 nan 8.150 nan 0.000 0.413 616 K N 1.232 121.578 120.400 -0.090 0.000 2.298 616 K HA 0.475 4.793 4.320 -0.003 0.000 0.280 616 K C -0.566 175.961 176.600 -0.122 0.000 1.032 616 K CA 0.007 56.238 56.287 -0.093 0.000 0.958 616 K CB 0.421 32.880 32.500 -0.067 0.000 0.978 616 K HN 0.605 nan 8.250 nan 0.000 0.472 617 I N 3.558 124.025 120.570 -0.171 0.000 2.440 617 I HA 0.135 4.303 4.170 -0.003 0.000 0.294 617 I C 0.289 176.197 176.117 -0.348 0.000 0.995 617 I CA -0.415 60.716 61.300 -0.282 0.000 1.306 617 I CB 1.199 38.966 38.000 -0.387 0.000 1.407 617 I HN 0.718 nan 8.210 nan 0.000 0.501 618 N N 2.186 120.688 118.700 -0.329 0.000 2.934 618 N HA 0.151 4.889 4.740 -0.003 0.000 0.253 618 N C -0.142 175.368 175.510 -0.000 0.000 1.466 618 N CA -0.945 52.025 53.050 -0.132 0.000 0.858 618 N CB 0.069 38.554 38.487 -0.004 0.000 1.459 618 N HN 0.453 nan 8.380 nan 0.000 0.532 619 N N -1.644 117.209 118.700 0.255 0.000 2.717 619 N HA -0.168 4.570 4.740 -0.003 0.000 0.197 619 N C 0.387 175.960 175.510 0.106 0.000 1.215 619 N CA 1.686 54.888 53.050 0.253 0.000 0.949 619 N CB -0.822 37.774 38.487 0.180 0.000 0.999 619 N HN 0.806 nan 8.380 nan 0.000 0.448 620 T N -6.184 108.392 114.554 0.037 0.000 2.964 620 T HA 0.107 4.455 4.350 -0.003 0.000 0.250 620 T C 0.522 175.203 174.700 -0.032 0.000 0.982 620 T CA -0.216 61.886 62.100 0.003 0.000 0.959 620 T CB -0.748 68.110 68.868 -0.017 0.000 1.141 620 T HN 0.002 nan 8.240 nan 0.000 0.494 621 T N 4.540 119.052 114.554 -0.071 0.000 2.830 621 T HA 0.037 4.385 4.350 -0.003 0.000 0.282 621 T C -0.205 174.469 174.700 -0.044 0.000 1.024 621 T CA 0.424 62.462 62.100 -0.102 0.000 1.144 621 T CB -0.167 68.614 68.868 -0.145 0.000 1.035 621 T HN 0.449 nan 8.240 nan 0.000 0.507 622 N N 3.016 121.680 118.700 -0.060 0.000 2.407 622 N HA 0.214 4.952 4.740 -0.003 0.000 0.277 622 N C 0.571 176.139 175.510 0.096 0.000 0.995 622 N CA -0.578 52.523 53.050 0.085 0.000 0.903 622 N CB 1.187 39.787 38.487 0.189 0.000 1.218 622 N HN 0.492 nan 8.380 nan 0.000 0.487 623 L N 1.809 123.068 121.223 0.059 0.000 2.554 623 L HA 0.046 4.384 4.340 -0.003 0.000 0.226 623 L C 1.349 178.093 176.870 -0.210 0.000 1.137 623 L CA 0.166 54.945 54.840 -0.101 0.000 0.863 623 L CB -0.024 41.945 42.059 -0.151 0.000 0.985 623 L HN 0.481 nan 8.230 nan 0.000 0.451 624 D N 0.238 120.561 120.400 -0.128 0.000 2.123 624 D HA -0.209 4.429 4.640 -0.003 0.000 0.196 624 D C 1.941 178.158 176.300 -0.138 0.000 0.992 624 D CA 1.598 55.492 54.000 -0.177 0.000 0.833 624 D CB -0.030 40.715 40.800 -0.090 0.000 0.954 624 D HN 0.330 nan 8.370 nan 0.000 0.455 625 Y N 0.989 121.206 120.300 -0.139 0.000 2.384 625 Y HA -0.091 4.457 4.550 -0.003 0.000 0.289 625 Y C 2.443 178.238 175.900 -0.176 0.000 1.152 625 Y CA 0.766 58.803 58.100 -0.105 0.000 1.258 625 Y CB -0.199 38.230 38.460 -0.050 0.000 0.979 625 Y HN -0.095 nan 8.280 nan 0.000 0.549 626 S N -1.424 114.174 115.700 -0.170 0.000 2.523 626 S HA 0.080 4.548 4.470 -0.003 0.000 0.217 626 S C 1.778 175.859 174.600 -0.866 0.000 0.996 626 S CA -0.414 57.387 58.200 -0.665 0.000 0.921 626 S CB 0.229 63.094 63.200 -0.558 0.000 0.829 626 S HN 0.294 nan 8.310 nan 0.000 0.495 627 R N 1.997 122.221 120.500 -0.459 0.000 2.191 627 R HA -0.239 4.099 4.340 -0.003 0.000 0.248 627 R C 2.253 178.355 176.300 -0.331 0.000 1.127 627 R CA 1.847 57.741 56.100 -0.343 0.000 0.943 627 R CB -0.489 29.673 30.300 -0.231 0.000 0.891 627 R HN 0.204 nan 8.270 nan 0.000 0.439 628 R N -0.074 120.257 120.500 -0.282 0.000 2.196 628 R HA -0.230 4.108 4.340 -0.003 0.000 0.244 628 R C 2.163 178.432 176.300 -0.051 0.000 1.121 628 R CA 2.807 58.833 56.100 -0.124 0.000 0.930 628 R CB -0.831 29.459 30.300 -0.016 0.000 0.890 628 R HN 0.475 nan 8.270 nan 0.000 0.435 629 F N -2.334 117.620 119.950 0.007 0.000 2.582 629 F HA 0.277 4.802 4.527 -0.003 0.000 0.290 629 F C 1.788 177.624 175.800 0.060 0.000 1.115 629 F CA -0.056 57.960 58.000 0.027 0.000 1.445 629 F CB -0.722 38.278 39.000 0.001 0.000 1.126 629 F HN -0.088 nan 8.300 nan 0.000 0.574 630 L N 0.979 122.044 121.223 -0.264 0.000 2.013 630 L HA -0.215 4.123 4.340 -0.003 0.000 0.212 630 L C 2.612 179.560 176.870 0.130 0.000 1.073 630 L CA 1.947 56.777 54.840 -0.018 0.000 0.753 630 L CB -0.656 41.287 42.059 -0.194 0.000 0.890 630 L HN 0.235 nan 8.230 nan 0.000 0.432 631 E N -0.170 120.046 120.200 0.026 0.000 2.065 631 E HA -0.254 4.094 4.350 -0.003 0.000 0.201 631 E C -0.464 176.199 176.600 0.104 0.000 1.016 631 E CA 1.625 58.058 56.400 0.054 0.000 0.818 631 E CB -1.264 28.439 29.700 0.006 0.000 0.749 631 E HN 0.499 nan 8.360 nan 0.000 0.453 632 P HA -0.131 nan 4.420 nan 0.000 0.220 632 P C 1.065 178.459 177.300 0.156 0.000 1.148 632 P CA 0.824 63.997 63.100 0.123 0.000 0.803 632 P CB -0.091 31.687 31.700 0.130 0.000 0.782 633 F N -0.372 119.632 119.950 0.090 0.000 2.456 633 F HA 0.028 4.553 4.527 -0.003 0.000 0.298 633 F C 1.551 177.422 175.800 0.117 0.000 1.104 633 F CA 1.147 59.214 58.000 0.110 0.000 1.435 633 F CB -0.209 38.880 39.000 0.148 0.000 1.078 633 F HN -0.236 nan 8.300 nan 0.000 0.546 634 L N -0.473 120.853 121.223 0.173 0.000 2.590 634 L HA 0.190 4.528 4.340 -0.003 0.000 0.227 634 L C 0.686 177.570 176.870 0.023 0.000 1.099 634 L CA -0.090 54.811 54.840 0.102 0.000 0.872 634 L CB -0.184 41.974 42.059 0.165 0.000 1.088 634 L HN -0.286 nan 8.230 nan 0.000 0.479 635 R N 0.665 121.175 120.500 0.018 0.000 2.449 635 R HA 0.273 4.611 4.340 -0.003 0.000 0.296 635 R C 1.127 177.410 176.300 -0.028 0.000 1.047 635 R CA 0.818 56.920 56.100 0.002 0.000 1.018 635 R CB 0.354 30.660 30.300 0.011 0.000 0.962 635 R HN 0.283 nan 8.270 nan 0.000 0.428 636 G N 2.956 111.742 108.800 -0.023 0.000 2.383 636 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.229 636 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.229 636 G C 0.411 175.282 174.900 -0.048 0.000 1.089 636 G CA -0.433 44.646 45.100 -0.036 0.000 0.640 636 G HN 0.511 nan 8.290 nan 0.000 0.510 637 I N 2.324 122.856 120.570 -0.065 0.000 2.996 637 I HA -0.012 4.156 4.170 -0.003 0.000 0.310 637 I C 0.254 176.342 176.117 -0.048 0.000 1.225 637 I CA 0.448 61.699 61.300 -0.082 0.000 1.442 637 I CB -0.396 37.559 38.000 -0.075 0.000 1.334 637 I HN 0.234 nan 8.210 nan 0.000 0.550 638 N N 5.969 124.630 118.700 -0.065 0.000 2.456 638 N HA 0.549 5.287 4.740 -0.003 0.000 0.288 638 N C -0.535 174.953 175.510 -0.036 0.000 1.059 638 N CA -0.309 52.722 53.050 -0.032 0.000 0.946 638 N CB 2.445 40.905 38.487 -0.045 0.000 1.150 638 N HN 0.253 nan 8.380 nan 0.000 0.479 639 V N 1.034 120.963 119.914 0.026 0.000 3.040 639 V HA 0.434 4.552 4.120 -0.003 0.000 0.312 639 V C -0.253 175.900 176.094 0.099 0.000 1.115 639 V CA -0.884 61.440 62.300 0.039 0.000 0.998 639 V CB 2.447 34.312 31.823 0.071 0.000 1.042 639 V HN 0.261 nan 8.190 nan 0.000 0.433 640 V N 2.444 122.407 119.914 0.082 0.000 2.311 640 V HA 0.315 4.433 4.120 -0.003 0.000 0.275 640 V C -0.763 175.432 176.094 0.168 0.000 1.022 640 V CA -0.523 61.838 62.300 0.102 0.000 0.830 640 V CB 0.806 32.646 31.823 0.028 0.000 1.012 640 V HN 0.773 nan 8.190 nan 0.000 0.452 641 Y N 4.351 124.744 120.300 0.154 0.000 2.336 641 Y HA 0.547 5.094 4.550 -0.004 0.000 0.335 641 Y C 0.473 176.436 175.900 0.105 0.000 1.046 641 Y CA 0.028 58.220 58.100 0.154 0.000 1.198 641 Y CB 1.440 40.060 38.460 0.266 0.000 1.182 641 Y HN 0.627 nan 8.280 nan 0.000 0.502 642 T N 8.328 122.521 114.554 -0.602 0.000 2.906 642 T HA 0.503 4.851 4.350 -0.003 0.000 0.302 642 T C -2.981 171.258 174.700 -0.767 0.000 1.002 642 T CA -2.266 59.520 62.100 -0.523 0.000 0.988 642 T CB 0.993 69.718 68.868 -0.238 0.000 0.972 642 T HN 0.458 nan 8.240 nan 0.000 0.447 643 P HA 0.344 nan 4.420 nan 0.000 0.272 643 P C -2.584 174.335 177.300 -0.636 0.000 1.230 643 P CA -1.169 61.572 63.100 -0.598 0.000 0.788 643 P CB -0.413 31.190 31.700 -0.162 0.000 0.949 644 P HA 0.031 nan 4.420 nan 0.000 0.267 644 P C 0.851 177.850 177.300 -0.503 0.000 1.200 644 P CA 0.196 62.714 63.100 -0.971 0.000 0.772 644 P CB 0.317 31.068 31.700 -1.583 0.000 0.855 645 Q N 1.271 120.923 119.800 -0.248 0.000 2.061 645 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 645 Q C 2.014 178.008 176.000 -0.009 0.000 0.984 645 Q CA 2.185 57.929 55.803 -0.098 0.000 0.846 645 Q CB -0.620 28.086 28.738 -0.053 0.000 0.902 645 Q HN 0.624 nan 8.270 nan 0.000 0.421 646 S N 0.325 116.047 115.700 0.037 0.000 2.440 646 S HA -0.148 4.320 4.470 -0.003 0.000 0.240 646 S C 1.607 176.384 174.600 0.296 0.000 1.014 646 S CA 0.910 59.203 58.200 0.155 0.000 0.980 646 S CB -0.730 62.590 63.200 0.200 0.000 0.775 646 S HN 0.389 nan 8.310 nan 0.000 0.499 647 F N 1.439 121.359 119.950 -0.049 0.000 2.604 647 F HA 0.075 4.600 4.527 -0.003 0.000 0.298 647 F C 1.288 177.071 175.800 -0.029 0.000 1.131 647 F CA 0.303 58.276 58.000 -0.045 0.000 1.457 647 F CB -0.528 38.438 39.000 -0.057 0.000 1.095 647 F HN 0.222 nan 8.300 nan 0.000 0.574 648 Q N 0.428 120.323 119.800 0.158 0.000 2.453 648 Q HA -0.227 4.111 4.340 -0.003 0.000 0.294 648 Q C 0.217 176.262 176.000 0.074 0.000 1.295 648 Q CA 0.393 56.243 55.803 0.079 0.000 0.853 648 Q CB -1.527 27.242 28.738 0.052 0.000 1.193 648 Q HN 0.363 nan 8.270 nan 0.000 0.461 649 S N -1.530 114.225 115.700 0.092 0.000 2.788 649 S HA 0.922 5.390 4.470 -0.003 0.000 0.291 649 S C -1.141 173.484 174.600 0.041 0.000 1.061 649 S CA 0.007 58.256 58.200 0.081 0.000 0.923 649 S CB 1.893 65.178 63.200 0.142 0.000 1.339 649 S HN 0.523 nan 8.310 nan 0.000 0.591 650 A N 1.185 124.032 122.820 0.045 0.000 2.539 650 A HA 0.796 5.114 4.320 -0.003 0.000 0.296 650 A C -3.048 174.550 177.584 0.022 0.000 1.073 650 A CA -1.548 50.498 52.037 0.014 0.000 0.700 650 A CB 0.705 19.710 19.000 0.008 0.000 1.296 650 A HN 0.563 nan 8.150 nan 0.000 0.405 651 P HA 0.397 nan 4.420 nan 0.000 0.268 651 P C -0.579 176.731 177.300 0.017 0.000 1.208 651 P CA 0.215 63.309 63.100 -0.010 0.000 0.777 651 P CB 0.379 32.057 31.700 -0.036 0.000 0.875 652 R N 0.323 120.854 120.500 0.051 0.000 2.710 652 R HA 0.540 4.878 4.340 -0.003 0.000 0.270 652 R C -1.480 174.761 176.300 -0.099 0.000 1.021 652 R CA -1.065 54.986 56.100 -0.083 0.000 0.889 652 R CB 1.592 31.765 30.300 -0.211 0.000 1.243 652 R HN 0.120 nan 8.270 nan 0.000 0.464 653 V N 2.161 121.940 119.914 -0.225 0.000 2.481 653 V HA 0.484 4.602 4.120 -0.003 0.000 0.286 653 V C -1.004 174.931 176.094 -0.265 0.000 1.042 653 V CA -0.414 61.806 62.300 -0.133 0.000 0.928 653 V CB 0.903 32.668 31.823 -0.097 0.000 0.986 653 V HN 0.555 nan 8.190 nan 0.000 0.462 654 Y N 2.323 122.631 120.300 0.013 0.000 2.553 654 Y HA 0.595 5.143 4.550 -0.004 0.000 0.347 654 Y C 0.132 176.023 175.900 -0.014 0.000 1.019 654 Y CA -0.886 57.212 58.100 -0.004 0.000 1.032 654 Y CB 1.928 40.383 38.460 -0.009 0.000 1.284 654 Y HN 0.489 nan 8.280 nan 0.000 0.466 655 R N 1.423 122.019 120.500 0.161 0.000 2.368 655 R HA 0.686 5.024 4.340 -0.003 0.000 0.302 655 R C -1.639 174.699 176.300 0.064 0.000 1.002 655 R CA -0.571 55.573 56.100 0.072 0.000 0.929 655 R CB 0.921 31.244 30.300 0.038 0.000 1.073 655 R HN 0.551 nan 8.270 nan 0.000 0.464 656 V N 5.214 125.149 119.914 0.035 0.000 2.406 656 V HA 0.097 4.215 4.120 -0.003 0.000 0.272 656 V C 0.367 176.471 176.094 0.016 0.000 1.043 656 V CA -0.356 61.959 62.300 0.024 0.000 0.915 656 V CB 1.334 33.175 31.823 0.030 0.000 0.988 656 V HN 0.864 nan 8.190 nan 0.000 0.466 657 N N 2.727 121.434 118.700 0.012 0.000 2.405 657 N HA 0.373 5.112 4.740 -0.003 0.000 0.175 657 N C 0.644 176.164 175.510 0.017 0.000 1.051 657 N CA 0.949 54.005 53.050 0.011 0.000 0.899 657 N CB 0.549 39.040 38.487 0.006 0.000 1.000 657 N HN 0.933 nan 8.380 nan 0.000 0.451 658 G N -1.075 107.739 108.800 0.023 0.000 2.343 658 G HA2 0.140 4.098 3.960 -0.003 0.000 0.289 658 G HA3 0.140 4.098 3.960 -0.003 0.000 0.289 658 G C -1.737 173.186 174.900 0.037 0.000 1.295 658 G CA -0.947 44.172 45.100 0.033 0.000 0.869 658 G HN 0.009 nan 8.290 nan 0.000 0.522 659 L N 1.151 122.397 121.223 0.038 0.000 2.436 659 L HA 0.477 4.816 4.340 -0.003 0.000 0.265 659 L C 1.725 178.640 176.870 0.074 0.000 1.168 659 L CA -0.173 54.699 54.840 0.053 0.000 0.815 659 L CB 1.300 43.365 42.059 0.010 0.000 1.109 659 L HN 0.937 nan 8.230 nan 0.000 0.462 660 S N 2.446 118.220 115.700 0.123 0.000 2.626 660 S HA 0.171 4.639 4.470 -0.003 0.000 0.257 660 S C 0.954 175.671 174.600 0.195 0.000 1.288 660 S CA -0.400 57.870 58.200 0.117 0.000 0.980 660 S CB 0.867 64.120 63.200 0.087 0.000 0.975 660 S HN 0.625 nan 8.310 nan 0.000 0.577 661 R N 0.187 120.766 120.500 0.131 0.000 2.093 661 R HA 0.290 4.628 4.340 -0.003 0.000 0.224 661 R C 0.787 177.192 176.300 0.176 0.000 1.101 661 R CA 1.077 57.259 56.100 0.136 0.000 0.979 661 R CB -0.289 30.049 30.300 0.064 0.000 0.877 661 R HN 0.758 nan 8.270 nan 0.000 0.441 662 A N 0.529 123.332 122.820 -0.028 0.000 2.486 662 A HA 0.592 4.910 4.320 -0.003 0.000 0.289 662 A C -2.643 174.544 177.584 -0.661 0.000 1.176 662 A CA -1.922 49.902 52.037 -0.356 0.000 0.757 662 A CB 1.283 20.200 19.000 -0.138 0.000 1.337 662 A HN -0.177 nan 8.150 nan 0.000 0.423 663 P HA 0.235 nan 4.420 nan 0.000 0.270 663 P C 0.798 178.011 177.300 -0.144 0.000 1.223 663 P CA 0.770 63.646 63.100 -0.375 0.000 0.785 663 P CB 0.713 32.297 31.700 -0.194 0.000 0.923 664 A N 1.945 124.737 122.820 -0.047 0.000 1.978 664 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 664 A C 1.953 179.567 177.584 0.050 0.000 1.170 664 A CA 2.334 54.386 52.037 0.025 0.000 0.636 664 A CB -1.692 17.330 19.000 0.038 0.000 0.810 664 A HN 0.609 nan 8.150 nan 0.000 0.448 665 S N -1.252 114.463 115.700 0.025 0.000 2.522 665 S HA 0.044 4.512 4.470 -0.003 0.000 0.227 665 S C 1.511 176.119 174.600 0.012 0.000 0.986 665 S CA 1.134 59.353 58.200 0.030 0.000 0.929 665 S CB -0.015 63.197 63.200 0.020 0.000 0.769 665 S HN 0.416 nan 8.310 nan 0.000 0.529 666 S N 0.395 116.089 115.700 -0.010 0.000 2.564 666 S HA 0.249 4.717 4.470 -0.003 0.000 0.231 666 S C 0.296 174.892 174.600 -0.006 0.000 1.067 666 S CA -0.325 57.865 58.200 -0.017 0.000 0.908 666 S CB 0.006 63.182 63.200 -0.041 0.000 0.809 666 S HN 0.505 nan 8.310 nan 0.000 0.491 667 E N 2.761 122.961 120.200 -0.000 0.000 2.328 667 E HA 0.243 4.591 4.350 -0.003 0.000 0.265 667 E C -0.146 176.502 176.600 0.080 0.000 1.057 667 E CA 0.310 56.730 56.400 0.035 0.000 0.916 667 E CB 0.467 30.192 29.700 0.042 0.000 0.993 667 E HN 0.105 nan 8.360 nan 0.000 0.446 668 T N 3.605 118.200 114.554 0.068 0.000 2.942 668 T HA 0.760 5.108 4.350 -0.003 0.000 0.289 668 T C -1.249 173.533 174.700 0.136 0.000 1.044 668 T CA -0.603 61.519 62.100 0.038 0.000 1.023 668 T CB 0.241 69.093 68.868 -0.026 0.000 1.123 668 T HN 0.400 nan 8.240 nan 0.000 0.512 669 F N -0.272 119.687 119.950 0.014 0.000 2.741 669 F HA 0.838 5.363 4.527 -0.004 0.000 0.313 669 F C -1.385 174.424 175.800 0.015 0.000 1.153 669 F CA -1.128 56.873 58.000 0.002 0.000 0.931 669 F CB 1.164 40.149 39.000 -0.025 0.000 1.335 669 F HN 0.536 nan 8.300 nan 0.000 0.460 670 E N 0.064 120.433 120.200 0.281 0.000 2.317 670 E HA 0.480 4.828 4.350 -0.003 0.000 0.270 670 E C -1.992 174.798 176.600 0.317 0.000 0.885 670 E CA -0.999 55.494 56.400 0.154 0.000 0.760 670 E CB 2.726 32.467 29.700 0.069 0.000 1.227 670 E HN 0.754 nan 8.360 nan 0.000 0.434 671 H N 0.632 119.773 119.070 0.118 0.000 3.046 671 H HA 0.175 4.729 4.556 -0.005 0.000 0.361 671 H C -1.061 174.300 175.328 0.054 0.000 1.235 671 H CA -0.459 55.652 56.048 0.106 0.000 1.146 671 H CB 1.130 30.985 29.762 0.155 0.000 1.859 671 H HN 0.451 nan 8.280 nan 0.000 0.548 672 D N 2.927 122.964 120.400 -0.606 0.000 2.845 672 D HA -0.171 4.467 4.640 -0.003 0.000 0.229 672 D C 0.895 177.113 176.300 -0.138 0.000 1.170 672 D CA 2.221 56.004 54.000 -0.362 0.000 0.717 672 D CB -1.330 39.313 40.800 -0.262 0.000 1.073 672 D HN 1.153 nan 8.370 nan 0.000 0.424 673 G N -0.643 108.101 108.800 -0.095 0.000 2.182 673 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.248 673 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.248 673 G C 0.047 174.933 174.900 -0.023 0.000 1.042 673 G CA 0.551 45.625 45.100 -0.044 0.000 0.775 673 G HN 0.487 nan 8.290 nan 0.000 0.501 674 K N -0.596 119.797 120.400 -0.010 0.000 2.464 674 K HA 0.495 4.813 4.320 -0.003 0.000 0.253 674 K C -0.369 176.202 176.600 -0.048 0.000 0.933 674 K CA -0.953 55.323 56.287 -0.018 0.000 0.801 674 K CB 2.278 34.775 32.500 -0.005 0.000 1.271 674 K HN 0.083 nan 8.250 nan 0.000 0.430 675 K N 2.273 122.630 120.400 -0.070 0.000 2.211 675 K HA 0.449 4.767 4.320 -0.003 0.000 0.275 675 K C -1.158 175.331 176.600 -0.184 0.000 1.024 675 K CA -0.515 55.699 56.287 -0.122 0.000 0.887 675 K CB 1.058 33.514 32.500 -0.073 0.000 1.084 675 K HN 0.299 nan 8.250 nan 0.000 0.463 676 V N 2.201 121.894 119.914 -0.369 0.000 2.971 676 V HA 0.296 4.414 4.120 -0.003 0.000 0.309 676 V C -0.178 175.657 176.094 -0.431 0.000 1.130 676 V CA -1.054 61.022 62.300 -0.373 0.000 0.964 676 V CB 2.094 33.668 31.823 -0.414 0.000 1.029 676 V HN 0.974 nan 8.190 nan 0.000 0.427 677 T N -0.030 114.432 114.554 -0.154 0.000 2.918 677 T HA 0.582 4.930 4.350 -0.003 0.000 0.283 677 T C 1.184 175.978 174.700 0.157 0.000 1.001 677 T CA -0.461 61.631 62.100 -0.014 0.000 1.041 677 T CB 1.038 69.930 68.868 0.040 0.000 1.028 677 T HN 0.399 nan 8.240 nan 0.000 0.511 678 I N 1.277 122.026 120.570 0.299 0.000 2.163 678 I HA -0.149 4.020 4.170 -0.003 0.000 0.243 678 I C 3.033 179.471 176.117 0.535 0.000 1.085 678 I CA 1.694 63.300 61.300 0.509 0.000 1.347 678 I CB -0.881 37.348 38.000 0.382 0.000 1.044 678 I HN 0.889 nan 8.210 nan 0.000 0.408 679 A N 0.119 123.126 122.820 0.311 0.000 1.883 679 A HA -0.289 4.029 4.320 -0.003 0.000 0.217 679 A C 2.508 180.278 177.584 0.311 0.000 1.186 679 A CA 2.431 54.625 52.037 0.262 0.000 0.624 679 A CB -1.011 18.068 19.000 0.131 0.000 0.822 679 A HN 0.449 nan 8.150 nan 0.000 0.444 680 S N -1.732 114.107 115.700 0.232 0.000 2.359 680 S HA -0.275 4.193 4.470 -0.003 0.000 0.222 680 S C 1.929 176.686 174.600 0.263 0.000 1.038 680 S CA 2.000 60.316 58.200 0.195 0.000 1.051 680 S CB -0.692 62.570 63.200 0.104 0.000 0.944 680 S HN 0.661 nan 8.310 nan 0.000 0.433 681 Y N 0.936 121.360 120.300 0.205 0.000 2.081 681 Y HA -0.178 4.372 4.550 -0.001 0.000 0.280 681 Y C 1.899 177.910 175.900 0.185 0.000 1.163 681 Y CA 2.134 60.345 58.100 0.184 0.000 1.135 681 Y CB -0.969 37.657 38.460 0.277 0.000 0.970 681 Y HN 0.360 nan 8.280 nan 0.000 0.498 682 F N -0.596 119.498 119.950 0.240 0.000 2.091 682 F HA -0.259 4.267 4.527 -0.002 0.000 0.299 682 F C 2.664 178.545 175.800 0.134 0.000 1.103 682 F CA 2.247 60.389 58.000 0.237 0.000 1.228 682 F CB -1.135 38.092 39.000 0.377 0.000 0.984 682 F HN 0.244 nan 8.300 nan 0.000 0.477 683 H N 0.079 119.289 119.070 0.234 0.000 2.353 683 H HA -0.195 4.359 4.556 -0.003 0.000 0.298 683 H C 2.378 177.717 175.328 0.018 0.000 1.103 683 H CA 2.124 58.239 56.048 0.111 0.000 1.293 683 H CB -0.425 29.383 29.762 0.076 0.000 1.372 683 H HN 0.208 nan 8.280 nan 0.000 0.501 684 S N -0.249 115.397 115.700 -0.090 0.000 2.442 684 S HA -0.095 4.374 4.470 -0.003 0.000 0.236 684 S C 1.603 176.032 174.600 -0.284 0.000 1.007 684 S CA 0.766 58.844 58.200 -0.203 0.000 0.965 684 S CB -0.009 63.087 63.200 -0.173 0.000 0.773 684 S HN 0.368 nan 8.310 nan 0.000 0.504 685 R N 1.391 121.697 120.500 -0.323 0.000 2.480 685 R HA 0.303 4.642 4.340 -0.003 0.000 0.277 685 R C -0.280 176.015 176.300 -0.009 0.000 1.008 685 R CA 0.187 56.117 56.100 -0.284 0.000 1.090 685 R CB -1.437 28.510 30.300 -0.589 0.000 1.234 685 R HN 0.573 nan 8.270 nan 0.000 0.549 686 N N -0.145 118.520 118.700 -0.058 0.000 2.747 686 N HA -0.274 4.464 4.740 -0.003 0.000 0.249 686 N C -1.055 174.549 175.510 0.157 0.000 1.107 686 N CA 0.791 53.835 53.050 -0.011 0.000 0.707 686 N CB -1.402 37.086 38.487 0.002 0.000 1.054 686 N HN 0.369 nan 8.380 nan 0.000 0.555 687 Y N -0.374 120.008 120.300 0.137 0.000 2.584 687 Y HA 0.382 4.929 4.550 -0.005 0.000 0.358 687 Y C -2.690 173.364 175.900 0.257 0.000 1.028 687 Y CA -2.266 55.958 58.100 0.207 0.000 1.148 687 Y CB 1.199 39.843 38.460 0.308 0.000 1.126 687 Y HN -0.107 nan 8.280 nan 0.000 0.658 688 P HA 0.015 nan 4.420 nan 0.000 0.261 688 P C -0.302 176.941 177.300 -0.095 0.000 1.203 688 P CA 0.544 63.686 63.100 0.070 0.000 0.767 688 P CB 0.495 32.229 31.700 0.057 0.000 0.785 689 L N 3.507 124.738 121.223 0.013 0.000 2.490 689 L HA -0.011 4.327 4.340 -0.003 0.000 0.274 689 L C 1.967 178.718 176.870 -0.197 0.000 1.201 689 L CA 0.085 54.868 54.840 -0.095 0.000 0.869 689 L CB 0.273 42.270 42.059 -0.103 0.000 1.123 689 L HN 0.371 nan 8.230 nan 0.000 0.484 690 K N 2.916 123.109 120.400 -0.345 0.000 2.057 690 K HA -0.098 4.220 4.320 -0.003 0.000 0.207 690 K C 0.199 176.364 176.600 -0.726 0.000 1.049 690 K CA 1.611 57.506 56.287 -0.653 0.000 0.931 690 K CB 0.079 31.993 32.500 -0.978 0.000 0.714 690 K HN 0.402 nan 8.250 nan 0.000 0.440 691 F N 0.169 120.109 119.950 -0.017 0.000 2.471 691 F HA 0.362 4.888 4.527 -0.002 0.000 0.318 691 F C -2.160 173.634 175.800 -0.009 0.000 1.308 691 F CA -2.731 55.264 58.000 -0.008 0.000 1.162 691 F CB 1.311 40.313 39.000 0.004 0.000 1.383 691 F HN -0.026 nan 8.300 nan 0.000 0.552 692 P HA -0.223 nan 4.420 nan 0.000 0.218 692 P C 1.209 178.550 177.300 0.070 0.000 1.146 692 P CA 1.351 64.490 63.100 0.065 0.000 0.813 692 P CB 0.152 31.874 31.700 0.038 0.000 0.778 693 Q N -1.333 118.523 119.800 0.095 0.000 2.444 693 Q HA 0.070 4.408 4.340 -0.003 0.000 0.206 693 Q C 0.582 176.632 176.000 0.083 0.000 0.948 693 Q CA 0.453 56.298 55.803 0.071 0.000 0.946 693 Q CB -1.129 27.653 28.738 0.074 0.000 1.027 693 Q HN 0.247 nan 8.270 nan 0.000 0.513 694 L N 1.583 122.873 121.223 0.112 0.000 2.418 694 L HA 0.260 4.598 4.340 -0.003 0.000 0.265 694 L C -0.059 176.879 176.870 0.115 0.000 1.143 694 L CA -0.813 54.108 54.840 0.134 0.000 0.809 694 L CB 0.582 42.713 42.059 0.121 0.000 1.124 694 L HN 0.192 nan 8.230 nan 0.000 0.456 695 H N -0.214 118.877 119.070 0.036 0.000 2.615 695 H HA 0.173 4.728 4.556 -0.003 0.000 0.363 695 H C -0.157 175.193 175.328 0.036 0.000 1.148 695 H CA -0.285 55.783 56.048 0.033 0.000 1.401 695 H CB 0.776 30.550 29.762 0.021 0.000 1.461 695 H HN 0.553 nan 8.280 nan 0.000 0.588 696 C N 2.003 121.373 119.300 0.116 0.000 2.345 696 C HA 0.376 4.834 4.460 -0.003 0.000 0.369 696 C C 0.345 175.378 174.990 0.072 0.000 1.273 696 C CA -0.949 58.114 59.018 0.075 0.000 2.310 696 C CB 0.267 28.027 27.740 0.034 0.000 2.219 696 C HN 0.555 nan 8.230 nan 0.000 0.587 697 L N 2.519 123.765 121.223 0.039 0.000 2.276 697 L HA 0.273 4.611 4.340 -0.003 0.000 0.286 697 L C 0.039 176.895 176.870 -0.024 0.000 1.061 697 L CA 0.019 54.875 54.840 0.027 0.000 0.807 697 L CB 0.198 42.276 42.059 0.031 0.000 1.177 697 L HN 0.666 nan 8.230 nan 0.000 0.429 698 N N 2.692 121.386 118.700 -0.010 0.000 2.408 698 N HA 0.170 4.908 4.740 -0.003 0.000 0.257 698 N C 0.106 175.584 175.510 -0.053 0.000 1.064 698 N CA -0.255 52.774 53.050 -0.036 0.000 0.952 698 N CB 1.440 39.923 38.487 -0.008 0.000 1.093 698 N HN 0.357 nan 8.380 nan 0.000 0.490 699 V N 2.497 122.346 119.914 -0.108 0.000 3.528 699 V HA 0.317 4.435 4.120 -0.003 0.000 0.294 699 V C 1.474 177.534 176.094 -0.057 0.000 1.404 699 V CA 0.634 62.876 62.300 -0.097 0.000 1.065 699 V CB -0.020 31.654 31.823 -0.249 0.000 0.904 699 V HN 0.760 nan 8.190 nan 0.000 0.435 700 G N 0.950 109.713 108.800 -0.062 0.000 2.542 700 G HA2 0.408 4.366 3.960 -0.003 0.000 0.211 700 G HA3 0.408 4.366 3.960 -0.003 0.000 0.211 700 G C 0.325 175.216 174.900 -0.016 0.000 1.702 700 G CA 1.020 46.096 45.100 -0.039 0.000 0.935 700 G HN 0.729 nan 8.290 nan 0.000 0.509 701 S N -2.734 112.957 115.700 -0.015 0.000 2.636 701 S HA 0.319 4.787 4.470 -0.003 0.000 0.266 701 S C -0.974 173.624 174.600 -0.004 0.000 1.116 701 S CA -0.277 57.919 58.200 -0.006 0.000 0.893 701 S CB 0.491 63.688 63.200 -0.003 0.000 1.171 701 S HN 0.589 nan 8.310 nan 0.000 0.482 702 S N 1.847 117.546 115.700 -0.000 0.000 2.466 702 S HA 0.366 4.834 4.470 -0.003 0.000 0.286 702 S C 0.317 174.917 174.600 0.001 0.000 1.221 702 S CA -0.200 58.001 58.200 0.002 0.000 1.091 702 S CB -0.973 62.229 63.200 0.003 0.000 0.956 702 S HN 0.962 nan 8.310 nan 0.000 0.501 703 I N 3.355 123.926 120.570 0.002 0.000 7.627 703 I HA -0.180 3.988 4.170 -0.003 0.000 0.126 703 I C 0.421 176.537 176.117 -0.002 0.000 1.803 703 I CA 0.833 62.134 61.300 0.003 0.000 2.130 703 I CB -1.446 36.558 38.000 0.005 0.000 3.611 703 I HN 0.825 nan 8.210 nan 0.000 0.197 704 K N 0.952 121.347 120.400 -0.008 0.000 2.010 704 K HA -0.021 4.297 4.320 -0.003 0.000 0.073 704 K C 0.342 176.927 176.600 -0.026 0.000 1.320 704 K CA 0.699 56.977 56.287 -0.015 0.000 0.420 704 K CB -0.587 31.907 32.500 -0.010 0.000 3.355 704 K HN 0.702 nan 8.250 nan 0.000 0.667 705 S N 0.268 115.951 115.700 -0.028 0.000 2.593 705 S HA 0.635 5.103 4.470 -0.003 0.000 0.269 705 S C 0.514 175.066 174.600 -0.080 0.000 1.334 705 S CA -0.394 57.780 58.200 -0.043 0.000 1.015 705 S CB 1.311 64.496 63.200 -0.026 0.000 0.912 705 S HN 0.225 nan 8.310 nan 0.000 0.541 706 I N 1.939 122.443 120.570 -0.109 0.000 2.503 706 I HA 0.273 4.441 4.170 -0.003 0.000 0.282 706 I C -0.970 175.032 176.117 -0.193 0.000 1.059 706 I CA -0.421 60.770 61.300 -0.182 0.000 1.081 706 I CB 1.292 39.159 38.000 -0.221 0.000 1.210 706 I HN 0.512 nan 8.210 nan 0.000 0.450 707 L N 6.895 128.020 121.223 -0.162 0.000 2.275 707 L HA 0.567 4.905 4.340 -0.003 0.000 0.288 707 L C -0.601 176.182 176.870 -0.145 0.000 1.046 707 L CA -0.545 54.227 54.840 -0.114 0.000 0.805 707 L CB 1.189 43.228 42.059 -0.033 0.000 1.193 707 L HN 0.412 nan 8.230 nan 0.000 0.426 708 L N 5.544 126.677 121.223 -0.149 0.000 2.341 708 L HA 0.498 4.836 4.340 -0.003 0.000 0.278 708 L C -2.205 174.662 176.870 -0.004 0.000 1.005 708 L CA -1.984 52.767 54.840 -0.148 0.000 0.818 708 L CB 2.311 44.194 42.059 -0.292 0.000 1.259 708 L HN 0.343 nan 8.230 nan 0.000 0.418 709 P HA 0.123 nan 4.420 nan 0.000 0.271 709 P C 1.015 178.373 177.300 0.098 0.000 1.233 709 P CA -0.057 63.057 63.100 0.024 0.000 0.764 709 P CB 1.045 32.660 31.700 -0.142 0.000 0.825 710 I N 3.318 123.955 120.570 0.111 0.000 2.185 710 I HA -0.334 3.834 4.170 -0.003 0.000 0.246 710 I C 2.313 178.525 176.117 0.158 0.000 1.088 710 I CA 1.880 63.263 61.300 0.138 0.000 1.347 710 I CB -0.694 37.387 38.000 0.135 0.000 1.041 710 I HN 0.464 nan 8.210 nan 0.000 0.415 711 E N 1.358 121.667 120.200 0.181 0.000 2.331 711 E HA -0.193 4.155 4.350 -0.003 0.000 0.199 711 E C 1.625 178.294 176.600 0.115 0.000 1.008 711 E CA 1.054 57.565 56.400 0.186 0.000 0.843 711 E CB -0.305 29.515 29.700 0.199 0.000 0.761 711 E HN 0.579 nan 8.360 nan 0.000 0.507 712 L N 0.695 121.981 121.223 0.105 0.000 2.700 712 L HA 0.287 4.625 4.340 -0.003 0.000 0.234 712 L C -0.101 176.803 176.870 0.056 0.000 1.156 712 L CA -0.580 54.278 54.840 0.029 0.000 0.946 712 L CB 0.531 42.602 42.059 0.020 0.000 1.216 712 L HN 0.165 nan 8.230 nan 0.000 0.493 713 C N -0.659 118.712 119.300 0.120 0.000 2.667 713 C HA 0.822 5.280 4.460 -0.003 0.000 0.323 713 C C 0.489 175.528 174.990 0.082 0.000 1.214 713 C CA -0.681 58.416 59.018 0.131 0.000 1.721 713 C CB 1.842 29.685 27.740 0.171 0.000 2.275 713 C HN 0.487 nan 8.230 nan 0.000 0.491 714 S N 0.503 116.236 115.700 0.055 0.000 2.625 714 S HA 0.925 5.394 4.470 -0.003 0.000 0.271 714 S C -1.323 173.255 174.600 -0.037 0.000 1.161 714 S CA -0.532 57.679 58.200 0.018 0.000 0.820 714 S CB 0.951 64.159 63.200 0.014 0.000 1.137 714 S HN 0.516 nan 8.310 nan 0.000 0.470 715 I N 0.198 120.711 120.570 -0.096 0.000 3.457 715 I HA 0.602 4.770 4.170 -0.003 0.000 0.307 715 I C -0.185 175.851 176.117 -0.134 0.000 1.138 715 I CA -0.893 60.299 61.300 -0.180 0.000 0.974 715 I CB 0.966 38.706 38.000 -0.434 0.000 1.324 715 I HN 0.798 nan 8.210 nan 0.000 0.485 716 E N 0.481 120.579 120.200 -0.170 0.000 2.239 716 E HA 0.638 4.986 4.350 -0.003 0.000 0.261 716 E C -1.072 175.457 176.600 -0.118 0.000 1.016 716 E CA -0.728 55.591 56.400 -0.135 0.000 0.882 716 E CB 1.101 30.708 29.700 -0.154 0.000 1.190 716 E HN 0.531 nan 8.360 nan 0.000 0.415 717 E N 0.000 120.144 120.200 -0.093 0.000 2.725 717 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 717 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 717 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 717 E HN 0.000 nan 8.360 nan 0.000 0.440