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 1n8t_1_A DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLQQWHREHG SELNLRHLFD TDKERFNHFS LTLNTNHGHI DATA SEQUENCE LLDYSKNLVT EEVMHMLLDL AKSRGVEAAR ESMFNGEKIN STEDRAVLHV DATA SEQUENCE ALRNRSNTPI VVDGKDVMPE VNKVLDKMKA FCQRVRSGDW KGYTGKTITD DATA SEQUENCE VINIGIGGSD LGPLMVTEAL KPYSSGGPRV WFVSNIDGTH IAKTLACLNP DATA SEQUENCE ESSLFIIASK TFTTQETITN AETAKDWFLL SAKDPSTVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMFEFWDWVG GRYSLWSAIG LSIALHVGFD NFEQLLSGAH DATA SEQUENCE WMDQHFRTTP LEKNAPVLLA MLGIWYINCF GCETQAVLPY DQYLHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKS TEEARKELQA DATA SEQUENCE AGKSPEDLMK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GVVWDINSFD QWGVELGKQL AKKIEPELDG SSPVTSHDSS TNGLINFIKQ DATA SEQUENCE QREAKIQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2 A N 1.792 124.646 122.820 0.056 0.000 1.935 2 A HA 0.216 4.536 4.320 -0.001 0.000 0.214 2 A C 1.820 179.396 177.584 -0.014 0.000 1.178 2 A CA 1.300 53.355 52.037 0.029 0.000 0.640 2 A CB -0.406 18.605 19.000 0.020 0.000 0.825 2 A HN 1.074 nan 8.150 nan 0.000 0.447 3 L N -0.178 120.991 121.223 -0.089 0.000 1.997 3 L HA -0.230 4.109 4.340 -0.001 0.000 0.216 3 L C 2.593 179.271 176.870 -0.320 0.000 1.074 3 L CA 2.321 56.947 54.840 -0.357 0.000 0.763 3 L CB -0.646 40.979 42.059 -0.724 0.000 0.890 3 L HN 0.365 nan 8.230 nan 0.000 0.434 4 T N -0.784 113.705 114.554 -0.109 0.000 2.881 4 T HA -0.191 4.158 4.350 -0.001 0.000 0.270 4 T C 1.809 176.626 174.700 0.195 0.000 1.068 4 T CA 1.198 63.397 62.100 0.164 0.000 1.131 4 T CB -0.138 68.851 68.868 0.203 0.000 0.871 4 T HN 0.362 nan 8.240 nan 0.000 0.479 5 R N 1.139 121.706 120.500 0.112 0.000 2.240 5 R HA 0.133 4.472 4.340 -0.001 0.000 0.203 5 R C 1.013 177.379 176.300 0.111 0.000 1.011 5 R CA -0.034 56.127 56.100 0.102 0.000 1.007 5 R CB -0.002 30.338 30.300 0.065 0.000 0.911 5 R HN 0.203 nan 8.270 nan 0.000 0.468 6 N N 1.854 120.626 118.700 0.119 0.000 2.468 6 N HA -0.012 4.727 4.740 -0.001 0.000 0.265 6 N C -1.942 173.670 175.510 0.170 0.000 1.199 6 N CA -1.316 51.807 53.050 0.122 0.000 0.928 6 N CB 1.393 39.934 38.487 0.090 0.000 1.059 6 N HN -0.135 nan 8.380 nan 0.000 0.467 7 P HA -0.057 nan 4.420 nan 0.000 0.219 7 P C 0.791 178.152 177.300 0.102 0.000 1.150 7 P CA 1.168 64.328 63.100 0.099 0.000 0.814 7 P CB 0.459 32.199 31.700 0.067 0.000 0.787 8 Q N -1.389 118.474 119.800 0.105 0.000 2.119 8 Q HA -0.074 4.265 4.340 -0.001 0.000 0.201 8 Q C 1.943 178.025 176.000 0.137 0.000 0.972 8 Q CA 1.237 57.096 55.803 0.094 0.000 0.847 8 Q CB -1.263 27.517 28.738 0.070 0.000 0.903 8 Q HN 0.243 nan 8.270 nan 0.000 0.433 9 F N 0.993 120.961 119.950 0.030 0.000 2.134 9 F HA -0.277 4.250 4.527 -0.001 0.000 0.299 9 F C 2.007 177.848 175.800 0.069 0.000 1.097 9 F CA 1.435 59.460 58.000 0.041 0.000 1.264 9 F CB 0.130 39.146 39.000 0.026 0.000 1.001 9 F HN 0.096 nan 8.300 nan 0.000 0.479 10 Q N 0.189 120.025 119.800 0.059 0.000 2.084 10 Q HA -0.278 4.062 4.340 -0.001 0.000 0.202 10 Q C 2.174 178.157 176.000 -0.028 0.000 0.978 10 Q CA 2.007 57.797 55.803 -0.022 0.000 0.844 10 Q CB -0.324 28.459 28.738 0.074 0.000 0.898 10 Q HN 0.413 nan 8.270 nan 0.000 0.426 11 K N 0.971 121.389 120.400 0.030 0.000 2.097 11 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 11 K C 1.995 178.659 176.600 0.108 0.000 1.049 11 K CA 0.768 57.101 56.287 0.077 0.000 0.933 11 K CB -0.170 32.378 32.500 0.080 0.000 0.717 11 K HN 0.140 nan 8.250 nan 0.000 0.442 12 L N 0.892 122.137 121.223 0.035 0.000 2.017 12 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 12 L C 2.422 179.370 176.870 0.130 0.000 1.073 12 L CA 1.803 56.690 54.840 0.078 0.000 0.745 12 L CB -0.399 41.668 42.059 0.014 0.000 0.894 12 L HN 0.494 nan 8.230 nan 0.000 0.432 13 Q N -0.777 118.952 119.800 -0.120 0.000 2.079 13 Q HA -0.283 4.057 4.340 -0.001 0.000 0.200 13 Q C 2.070 178.106 176.000 0.060 0.000 0.974 13 Q CA 1.955 57.685 55.803 -0.121 0.000 0.840 13 Q CB -0.055 28.476 28.738 -0.344 0.000 0.898 13 Q HN 0.649 nan 8.270 nan 0.000 0.430 14 Q N -0.284 119.557 119.800 0.068 0.000 2.084 14 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 14 Q C 1.796 177.898 176.000 0.170 0.000 0.978 14 Q CA 1.573 57.429 55.803 0.089 0.000 0.844 14 Q CB -0.686 28.096 28.738 0.074 0.000 0.898 14 Q HN 0.450 nan 8.270 nan 0.000 0.426 15 W N 1.274 122.629 121.300 0.091 0.000 2.335 15 W HA -0.259 4.400 4.660 -0.001 0.000 0.311 15 W C 2.526 179.163 176.519 0.197 0.000 1.213 15 W CA 2.030 59.484 57.345 0.182 0.000 1.274 15 W CB -0.346 29.231 29.460 0.195 0.000 1.148 15 W HN 0.427 nan 8.180 nan 0.000 0.498 16 H N 0.486 119.894 119.070 0.563 0.000 2.387 16 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 16 H C 2.283 177.596 175.328 -0.025 0.000 1.099 16 H CA 2.101 58.335 56.048 0.309 0.000 1.315 16 H CB -0.230 29.500 29.762 -0.054 0.000 1.380 16 H HN 0.177 nan 8.280 nan 0.000 0.513 17 R N 0.292 120.798 120.500 0.011 0.000 2.083 17 R HA -0.124 4.216 4.340 -0.001 0.000 0.237 17 R C 2.408 178.561 176.300 -0.245 0.000 1.137 17 R CA 2.023 58.062 56.100 -0.101 0.000 0.951 17 R CB 0.092 30.369 30.300 -0.039 0.000 0.851 17 R HN 0.546 nan 8.270 nan 0.000 0.434 18 E N -1.693 118.312 120.200 -0.325 0.000 2.122 18 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 18 E C 1.249 177.339 176.600 -0.850 0.000 0.977 18 E CA 0.754 56.795 56.400 -0.599 0.000 0.820 18 E CB 0.245 29.500 29.700 -0.741 0.000 0.770 18 E HN 0.529 nan 8.360 nan 0.000 0.462 19 H N -1.721 117.011 119.070 -0.564 0.000 3.241 19 H HA 0.195 4.751 4.556 -0.001 0.000 0.260 19 H C 1.925 177.075 175.328 -0.295 0.000 1.084 19 H CA 0.577 56.260 56.048 -0.609 0.000 1.203 19 H CB 0.641 29.623 29.762 -1.301 0.000 1.524 19 H HN 0.166 nan 8.280 nan 0.000 0.521 20 G N 1.002 109.692 108.800 -0.184 0.000 2.476 20 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 20 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 20 G C 1.758 176.696 174.900 0.065 0.000 1.164 20 G CA 1.223 46.249 45.100 -0.124 0.000 0.768 20 G HN 0.252 nan 8.290 nan 0.000 0.560 21 S N 0.571 116.228 115.700 -0.071 0.000 2.442 21 S HA -0.073 4.396 4.470 -0.001 0.000 0.236 21 S C 2.210 176.862 174.600 0.086 0.000 1.007 21 S CA 1.421 59.656 58.200 0.058 0.000 0.965 21 S CB -0.193 62.999 63.200 -0.013 0.000 0.773 21 S HN 0.854 nan 8.310 nan 0.000 0.504 22 E N 0.545 120.785 120.200 0.067 0.000 2.208 22 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 22 E C -0.083 176.597 176.600 0.133 0.000 0.988 22 E CA 0.332 56.775 56.400 0.071 0.000 0.828 22 E CB -0.139 29.592 29.700 0.051 0.000 0.763 22 E HN 0.189 nan 8.360 nan 0.000 0.478 23 L N 2.657 124.019 121.223 0.233 0.000 2.513 23 L HA 0.103 4.443 4.340 -0.001 0.000 0.272 23 L C -0.406 176.593 176.870 0.215 0.000 1.187 23 L CA 0.831 55.835 54.840 0.274 0.000 0.895 23 L CB -0.143 42.160 42.059 0.406 0.000 1.147 23 L HN 0.223 nan 8.230 nan 0.000 0.483 24 N N 2.573 121.391 118.700 0.197 0.000 2.540 24 N HA 0.253 4.993 4.740 -0.001 0.000 0.275 24 N C 0.822 176.453 175.510 0.202 0.000 1.053 24 N CA -0.591 52.564 53.050 0.175 0.000 0.876 24 N CB 0.760 39.331 38.487 0.140 0.000 1.284 24 N HN 0.301 nan 8.380 nan 0.000 0.518 25 L N 2.925 124.258 121.223 0.184 0.000 2.010 25 L HA -0.184 4.156 4.340 -0.001 0.000 0.219 25 L C 2.333 179.377 176.870 0.291 0.000 1.077 25 L CA 1.780 56.755 54.840 0.225 0.000 0.773 25 L CB -0.897 41.285 42.059 0.204 0.000 0.892 25 L HN 0.689 nan 8.230 nan 0.000 0.436 26 R N -1.777 118.855 120.500 0.219 0.000 2.120 26 R HA -0.193 4.146 4.340 -0.001 0.000 0.234 26 R C 2.525 178.955 176.300 0.217 0.000 1.123 26 R CA 1.279 57.495 56.100 0.194 0.000 0.975 26 R CB -0.282 30.093 30.300 0.125 0.000 0.866 26 R HN 0.559 nan 8.270 nan 0.000 0.446 27 H N 0.090 119.230 119.070 0.117 0.000 2.403 27 H HA -0.036 4.520 4.556 -0.001 0.000 0.298 27 H C 1.898 177.274 175.328 0.079 0.000 1.059 27 H CA 1.427 57.528 56.048 0.089 0.000 1.363 27 H CB 0.167 29.973 29.762 0.073 0.000 1.410 27 H HN 0.211 nan 8.280 nan 0.000 0.528 28 L N -0.289 120.954 121.223 0.034 0.000 2.017 28 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 28 L C 2.561 179.333 176.870 -0.163 0.000 1.073 28 L CA 1.288 56.057 54.840 -0.118 0.000 0.745 28 L CB -0.685 41.289 42.059 -0.141 0.000 0.894 28 L HN 0.156 nan 8.230 nan 0.000 0.432 29 F N 0.338 120.262 119.950 -0.043 0.000 2.171 29 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 29 F C 2.328 178.097 175.800 -0.053 0.000 1.090 29 F CA 1.333 59.313 58.000 -0.034 0.000 1.293 29 F CB -0.349 38.638 39.000 -0.022 0.000 1.013 29 F HN 0.124 nan 8.300 nan 0.000 0.486 30 D N -0.782 119.681 120.400 0.105 0.000 2.218 30 D HA -0.119 4.521 4.640 -0.001 0.000 0.204 30 D C 2.086 178.356 176.300 -0.051 0.000 0.976 30 D CA 1.823 55.838 54.000 0.026 0.000 0.853 30 D CB -0.551 40.260 40.800 0.018 0.000 0.939 30 D HN 0.313 nan 8.370 nan 0.000 0.481 31 T N -2.709 111.760 114.554 -0.142 0.000 3.145 31 T HA 0.151 4.501 4.350 -0.001 0.000 0.255 31 T C -0.083 174.565 174.700 -0.087 0.000 1.039 31 T CA -0.495 61.516 62.100 -0.149 0.000 0.928 31 T CB 0.439 69.137 68.868 -0.283 0.000 1.029 31 T HN -0.171 nan 8.240 nan 0.000 0.554 32 D N 1.229 121.591 120.400 -0.064 0.000 2.318 32 D HA 0.172 4.812 4.640 -0.001 0.000 0.233 32 D C 0.615 176.893 176.300 -0.037 0.000 1.348 32 D CA -0.637 53.333 54.000 -0.050 0.000 0.983 32 D CB 1.223 41.992 40.800 -0.052 0.000 1.416 32 D HN 0.258 nan 8.370 nan 0.000 0.558 33 K N 1.500 121.888 120.400 -0.021 0.000 2.555 33 K HA 0.068 4.388 4.320 -0.001 0.000 0.193 33 K C 0.696 177.279 176.600 -0.028 0.000 1.032 33 K CA 0.566 56.857 56.287 0.006 0.000 1.004 33 K CB 0.490 32.994 32.500 0.007 0.000 0.804 33 K HN 0.170 nan 8.250 nan 0.000 0.496 34 E N 1.132 121.249 120.200 -0.139 0.000 2.481 34 E HA 0.030 4.380 4.350 -0.001 0.000 0.198 34 E C 1.442 177.837 176.600 -0.341 0.000 1.027 34 E CA -0.031 56.165 56.400 -0.341 0.000 0.900 34 E CB 0.321 29.583 29.700 -0.730 0.000 0.993 34 E HN 0.331 nan 8.360 nan 0.000 0.482 35 R N 0.386 120.817 120.500 -0.115 0.000 2.113 35 R HA -0.210 4.130 4.340 -0.001 0.000 0.244 35 R C 2.124 178.504 176.300 0.135 0.000 1.142 35 R CA 1.816 57.921 56.100 0.009 0.000 0.953 35 R CB -0.414 29.682 30.300 -0.340 0.000 0.860 35 R HN 0.192 nan 8.270 nan 0.000 0.438 36 F N 1.299 121.275 119.950 0.044 0.000 2.102 36 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 36 F C 1.873 177.688 175.800 0.024 0.000 1.105 36 F CA 1.601 59.656 58.000 0.090 0.000 1.239 36 F CB -0.271 38.800 39.000 0.119 0.000 0.991 36 F HN 0.086 nan 8.300 nan 0.000 0.474 37 N N 0.057 118.646 118.700 -0.185 0.000 2.166 37 N HA -0.192 4.548 4.740 -0.001 0.000 0.186 37 N C 1.598 176.993 175.510 -0.192 0.000 1.019 37 N CA 1.811 54.694 53.050 -0.278 0.000 0.856 37 N CB -0.726 37.688 38.487 -0.122 0.000 0.993 37 N HN 0.582 nan 8.380 nan 0.000 0.426 38 H N -2.357 116.564 119.070 -0.249 0.000 2.512 38 H HA 0.106 4.661 4.556 -0.000 0.000 0.279 38 H C 0.178 175.094 175.328 -0.686 0.000 0.999 38 H CA 0.278 56.071 56.048 -0.426 0.000 1.283 38 H CB 0.233 29.713 29.762 -0.470 0.000 1.421 38 H HN 0.117 nan 8.280 nan 0.000 0.554 39 F N 1.127 120.902 119.950 -0.292 0.000 2.879 39 F HA 0.205 4.731 4.527 -0.001 0.000 0.354 39 F C 0.137 175.262 175.800 -1.126 0.000 1.291 39 F CA -0.556 57.001 58.000 -0.739 0.000 1.238 39 F CB 0.771 39.415 39.000 -0.592 0.000 1.005 39 F HN -0.030 nan 8.300 nan 0.000 0.508 40 S N 0.354 115.737 115.700 -0.529 0.000 2.651 40 S HA 0.869 5.338 4.470 -0.001 0.000 0.279 40 S C -1.710 172.862 174.600 -0.046 0.000 1.148 40 S CA -0.792 57.217 58.200 -0.318 0.000 0.837 40 S CB 2.640 65.499 63.200 -0.569 0.000 1.138 40 S HN 0.063 nan 8.310 nan 0.000 0.478 41 L N 1.009 122.286 121.223 0.090 0.000 2.505 41 L HA 0.725 5.064 4.340 -0.001 0.000 0.266 41 L C -1.088 175.864 176.870 0.137 0.000 0.954 41 L CA 0.108 55.036 54.840 0.147 0.000 0.852 41 L CB 1.760 43.975 42.059 0.259 0.000 1.282 41 L HN 0.961 nan 8.230 nan 0.000 0.403 42 T N 5.828 120.458 114.554 0.126 0.000 2.797 42 T HA 0.703 5.053 4.350 -0.001 0.000 0.279 42 T C -0.967 173.828 174.700 0.160 0.000 0.991 42 T CA -0.296 61.897 62.100 0.155 0.000 0.979 42 T CB 1.096 70.062 68.868 0.163 0.000 0.943 42 T HN 0.298 nan 8.240 nan 0.000 0.444 43 L N 4.195 125.496 121.223 0.130 0.000 2.316 43 L HA 0.457 4.797 4.340 -0.001 0.000 0.280 43 L C 0.081 176.877 176.870 -0.122 0.000 1.006 43 L CA -0.848 54.039 54.840 0.079 0.000 0.836 43 L CB 1.118 43.193 42.059 0.027 0.000 1.221 43 L HN 0.519 nan 8.230 nan 0.000 0.418 44 N N 1.016 119.623 118.700 -0.156 0.000 2.420 44 N HA 0.146 4.885 4.740 -0.001 0.000 0.249 44 N C 0.936 176.217 175.510 -0.383 0.000 1.033 44 N CA 0.102 52.807 53.050 -0.574 0.000 0.944 44 N CB 1.176 39.425 38.487 -0.395 0.000 1.113 44 N HN 0.680 nan 8.380 nan 0.000 0.502 45 T N 0.213 114.375 114.554 -0.653 0.000 3.081 45 T HA 0.113 4.462 4.350 -0.001 0.000 0.250 45 T C 0.358 174.763 174.700 -0.492 0.000 1.100 45 T CA -0.062 61.505 62.100 -0.887 0.000 1.038 45 T CB -0.092 68.189 68.868 -0.977 0.000 0.962 45 T HN 0.566 nan 8.240 nan 0.000 0.516 46 N N 0.800 119.235 118.700 -0.441 0.000 2.980 46 N HA -0.153 4.587 4.740 -0.001 0.000 0.219 46 N C -0.166 174.827 175.510 -0.861 0.000 0.883 46 N CA 1.648 54.386 53.050 -0.521 0.000 1.018 46 N CB -1.502 36.716 38.487 -0.448 0.000 1.041 46 N HN 0.667 nan 8.380 nan 0.000 0.592 47 H N -0.906 117.863 119.070 -0.500 0.000 2.865 47 H HA 0.556 5.111 4.556 -0.001 0.000 0.247 47 H C 1.106 176.254 175.328 -0.301 0.000 1.181 47 H CA 0.574 56.307 56.048 -0.523 0.000 0.975 47 H CB 0.792 29.875 29.762 -1.131 0.000 1.899 47 H HN 0.420 nan 8.280 nan 0.000 0.651 48 G N 0.556 109.271 108.800 -0.142 0.000 2.348 48 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.606 48 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.606 48 G C -1.828 173.037 174.900 -0.059 0.000 1.466 48 G CA -1.080 44.020 45.100 0.000 0.000 0.950 48 G HN 0.245 nan 8.290 nan 0.000 0.657 49 H N -0.715 118.341 119.070 -0.022 0.000 2.502 49 H HA 0.766 5.322 4.556 -0.000 0.000 0.338 49 H C 0.338 175.689 175.328 0.037 0.000 1.155 49 H CA -0.269 55.769 56.048 -0.017 0.000 1.237 49 H CB 1.594 31.361 29.762 0.008 0.000 1.534 49 H HN 0.504 nan 8.280 nan 0.000 0.523 50 I N 2.977 123.612 120.570 0.109 0.000 2.410 50 I HA 0.148 4.318 4.170 -0.001 0.000 0.286 50 I C -0.868 175.350 176.117 0.167 0.000 1.009 50 I CA -0.383 61.003 61.300 0.144 0.000 1.111 50 I CB 1.379 39.406 38.000 0.045 0.000 1.262 50 I HN 0.246 nan 8.210 nan 0.000 0.443 51 L N 7.487 128.832 121.223 0.203 0.000 2.257 51 L HA 0.477 4.817 4.340 -0.001 0.000 0.290 51 L C -0.928 176.085 176.870 0.238 0.000 1.044 51 L CA -0.539 54.427 54.840 0.210 0.000 0.810 51 L CB 1.196 43.383 42.059 0.213 0.000 1.193 51 L HN 0.564 nan 8.230 nan 0.000 0.425 52 L N 5.550 126.915 121.223 0.236 0.000 2.262 52 L HA 0.364 4.703 4.340 -0.001 0.000 0.288 52 L C -0.996 176.066 176.870 0.319 0.000 1.035 52 L CA -0.371 54.638 54.840 0.281 0.000 0.820 52 L CB 1.314 43.535 42.059 0.270 0.000 1.204 52 L HN 0.573 nan 8.230 nan 0.000 0.424 53 D N 4.456 125.055 120.400 0.333 0.000 2.453 53 D HA 0.148 4.787 4.640 -0.001 0.000 0.238 53 D C -0.361 176.136 176.300 0.328 0.000 1.088 53 D CA -0.290 53.892 54.000 0.304 0.000 0.854 53 D CB 0.851 41.883 40.800 0.387 0.000 1.076 53 D HN 0.442 nan 8.370 nan 0.000 0.533 54 Y N 1.751 122.196 120.300 0.241 0.000 2.720 54 Y HA 0.262 4.811 4.550 -0.001 0.000 0.277 54 Y C 1.419 177.452 175.900 0.222 0.000 1.144 54 Y CA -0.323 57.914 58.100 0.229 0.000 1.221 54 Y CB -0.389 38.200 38.460 0.216 0.000 1.163 54 Y HN 0.200 nan 8.280 nan 0.000 0.537 55 S N 0.161 115.904 115.700 0.072 0.000 2.436 55 S HA -0.044 4.425 4.470 -0.001 0.000 0.228 55 S C 1.083 175.793 174.600 0.183 0.000 1.014 55 S CA 0.290 58.525 58.200 0.058 0.000 0.950 55 S CB -0.283 63.082 63.200 0.276 0.000 0.784 55 S HN 0.509 nan 8.310 nan 0.000 0.504 56 K N 1.793 122.365 120.400 0.286 0.000 2.911 56 K HA 0.263 4.583 4.320 -0.001 0.000 0.239 56 K C -0.717 176.006 176.600 0.205 0.000 1.090 56 K CA -0.111 56.341 56.287 0.276 0.000 1.225 56 K CB -0.382 32.190 32.500 0.119 0.000 1.087 56 K HN 0.451 nan 8.250 nan 0.000 0.464 57 N N 0.385 119.202 118.700 0.194 0.000 2.430 57 N HA 0.267 5.007 4.740 -0.001 0.000 0.298 57 N C -0.718 174.928 175.510 0.226 0.000 1.130 57 N CA -0.637 52.583 53.050 0.283 0.000 0.894 57 N CB 1.405 40.105 38.487 0.355 0.000 1.209 57 N HN -0.010 nan 8.380 nan 0.000 0.503 58 L N 2.163 123.630 121.223 0.406 0.000 2.415 58 L HA 0.302 4.642 4.340 -0.001 0.000 0.269 58 L C -0.707 176.392 176.870 0.382 0.000 1.244 58 L CA -0.095 54.993 54.840 0.414 0.000 1.113 58 L CB -0.543 41.856 42.059 0.566 0.000 1.352 58 L HN 0.210 nan 8.230 nan 0.000 0.433 59 V N 1.268 121.216 119.914 0.056 0.000 3.000 59 V HA 0.578 4.697 4.120 -0.001 0.000 0.300 59 V C -0.215 175.717 176.094 -0.272 0.000 1.251 59 V CA -0.298 61.911 62.300 -0.151 0.000 0.972 59 V CB 2.979 34.674 31.823 -0.213 0.000 1.065 59 V HN 0.653 nan 8.190 nan 0.000 0.431 60 T N 1.131 115.576 114.554 -0.181 0.000 2.940 60 T HA 0.574 4.924 4.350 -0.001 0.000 0.288 60 T C 0.668 175.425 174.700 0.095 0.000 1.045 60 T CA -0.288 61.788 62.100 -0.039 0.000 1.018 60 T CB 1.819 70.680 68.868 -0.012 0.000 1.151 60 T HN 0.594 nan 8.240 nan 0.000 0.529 61 E N 0.249 120.577 120.200 0.213 0.000 2.130 61 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 61 E C 1.901 178.306 176.600 -0.324 0.000 0.998 61 E CA 1.556 57.949 56.400 -0.012 0.000 0.806 61 E CB -0.120 29.505 29.700 -0.126 0.000 0.738 61 E HN 0.864 nan 8.360 nan 0.000 0.459 62 E N 0.363 120.367 120.200 -0.325 0.000 2.072 62 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 62 E C 1.920 178.236 176.600 -0.474 0.000 0.985 62 E CA 1.185 57.338 56.400 -0.412 0.000 0.801 62 E CB 0.137 29.674 29.700 -0.271 0.000 0.750 62 E HN 0.109 nan 8.360 nan 0.000 0.452 63 V N 1.209 120.771 119.914 -0.587 0.000 2.343 63 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 63 V C 2.476 178.258 176.094 -0.519 0.000 1.051 63 V CA 1.538 63.357 62.300 -0.803 0.000 1.036 63 V CB -0.406 30.809 31.823 -1.013 0.000 0.654 63 V HN 0.408 nan 8.190 nan 0.000 0.451 64 M N -0.786 118.649 119.600 -0.274 0.000 2.086 64 M HA -0.167 4.313 4.480 -0.001 0.000 0.261 64 M C 2.150 178.428 176.300 -0.037 0.000 1.067 64 M CA 1.777 57.010 55.300 -0.111 0.000 1.116 64 M CB -1.591 31.060 32.600 0.085 0.000 1.348 64 M HN 0.495 nan 8.290 nan 0.000 0.407 65 H N -0.642 118.323 119.070 -0.175 0.000 2.353 65 H HA -0.133 4.422 4.556 -0.001 0.000 0.298 65 H C 2.221 177.456 175.328 -0.154 0.000 1.103 65 H CA 1.389 57.349 56.048 -0.145 0.000 1.293 65 H CB 0.010 29.693 29.762 -0.133 0.000 1.372 65 H HN 0.347 nan 8.280 nan 0.000 0.501 66 M N 0.222 119.775 119.600 -0.079 0.000 2.132 66 M HA -0.159 4.321 4.480 -0.001 0.000 0.263 66 M C 2.300 178.537 176.300 -0.105 0.000 1.065 66 M CA 1.212 56.437 55.300 -0.125 0.000 1.122 66 M CB -0.054 32.400 32.600 -0.245 0.000 1.365 66 M HN 0.215 nan 8.290 nan 0.000 0.411 67 L N -0.229 120.902 121.223 -0.152 0.000 2.093 67 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 67 L C 2.215 179.042 176.870 -0.073 0.000 1.085 67 L CA 0.974 55.748 54.840 -0.110 0.000 0.755 67 L CB -0.487 41.473 42.059 -0.164 0.000 0.904 67 L HN 0.312 nan 8.230 nan 0.000 0.435 68 L N -1.001 120.175 121.223 -0.079 0.000 2.072 68 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 68 L C 2.206 179.037 176.870 -0.064 0.000 1.079 68 L CA 0.745 55.541 54.840 -0.074 0.000 0.752 68 L CB -0.654 41.349 42.059 -0.093 0.000 0.906 68 L HN 0.203 nan 8.230 nan 0.000 0.436 69 D N 0.414 120.778 120.400 -0.060 0.000 2.116 69 D HA -0.221 4.419 4.640 -0.001 0.000 0.193 69 D C 2.095 178.381 176.300 -0.022 0.000 0.998 69 D CA 1.357 55.331 54.000 -0.043 0.000 0.836 69 D CB -0.166 40.617 40.800 -0.029 0.000 0.951 69 D HN 0.136 nan 8.370 nan 0.000 0.449 70 L N 1.029 122.247 121.223 -0.010 0.000 1.994 70 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 70 L C 2.197 179.058 176.870 -0.016 0.000 1.071 70 L CA 2.109 56.958 54.840 0.015 0.000 0.745 70 L CB -0.934 41.159 42.059 0.056 0.000 0.892 70 L HN -0.009 nan 8.230 nan 0.000 0.431 71 A N -0.770 122.029 122.820 -0.034 0.000 1.948 71 A HA -0.280 4.040 4.320 -0.001 0.000 0.220 71 A C 2.364 179.925 177.584 -0.039 0.000 1.177 71 A CA 2.194 54.204 52.037 -0.046 0.000 0.636 71 A CB -0.565 18.411 19.000 -0.040 0.000 0.815 71 A HN 0.547 nan 8.150 nan 0.000 0.449 72 K N -0.083 120.295 120.400 -0.037 0.000 2.001 72 K HA -0.111 4.209 4.320 -0.001 0.000 0.208 72 K C 2.380 178.964 176.600 -0.028 0.000 1.048 72 K CA 1.604 57.868 56.287 -0.038 0.000 0.932 72 K CB -0.225 32.248 32.500 -0.045 0.000 0.715 72 K HN 0.624 nan 8.250 nan 0.000 0.437 73 S N 0.569 116.258 115.700 -0.019 0.000 2.507 73 S HA -0.029 4.441 4.470 -0.001 0.000 0.235 73 S C 1.514 176.106 174.600 -0.013 0.000 0.988 73 S CA 0.585 58.780 58.200 -0.009 0.000 0.944 73 S CB 0.022 63.227 63.200 0.008 0.000 0.762 73 S HN 0.133 nan 8.310 nan 0.000 0.526 74 R N 0.594 121.078 120.500 -0.027 0.000 2.359 74 R HA 0.258 4.597 4.340 -0.001 0.000 0.231 74 R C 1.372 177.649 176.300 -0.039 0.000 0.913 74 R CA 0.531 56.606 56.100 -0.041 0.000 1.075 74 R CB -0.427 29.830 30.300 -0.073 0.000 1.087 74 R HN 0.603 nan 8.270 nan 0.000 0.515 75 G N 1.143 109.926 108.800 -0.028 0.000 2.198 75 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.257 75 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.257 75 G C 0.931 175.825 174.900 -0.009 0.000 1.042 75 G CA 0.403 45.492 45.100 -0.018 0.000 0.791 75 G HN 0.179 nan 8.290 nan 0.000 0.502 76 V N -0.201 119.705 119.914 -0.014 0.000 2.252 76 V HA -0.247 3.872 4.120 -0.001 0.000 0.249 76 V C 2.661 178.792 176.094 0.060 0.000 1.056 76 V CA 3.063 65.377 62.300 0.023 0.000 1.022 76 V CB -0.513 31.327 31.823 0.029 0.000 0.641 76 V HN 0.671 nan 8.190 nan 0.000 0.445 77 E N -0.016 120.181 120.200 -0.006 0.000 2.085 77 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 77 E C 2.255 178.830 176.600 -0.042 0.000 0.994 77 E CA 1.530 57.893 56.400 -0.061 0.000 0.801 77 E CB -0.406 29.238 29.700 -0.094 0.000 0.743 77 E HN 0.623 nan 8.360 nan 0.000 0.453 78 A N 1.025 123.839 122.820 -0.011 0.000 1.897 78 A HA -0.011 4.309 4.320 -0.001 0.000 0.215 78 A C 2.356 179.974 177.584 0.057 0.000 1.181 78 A CA 1.426 53.463 52.037 0.001 0.000 0.620 78 A CB -0.630 18.368 19.000 -0.002 0.000 0.821 78 A HN 0.291 nan 8.150 nan 0.000 0.443 79 A N -0.078 122.809 122.820 0.112 0.000 1.908 79 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 79 A C 2.285 180.088 177.584 0.364 0.000 1.181 79 A CA 1.730 53.905 52.037 0.230 0.000 0.627 79 A CB -0.559 18.565 19.000 0.208 0.000 0.818 79 A HN 0.494 nan 8.150 nan 0.000 0.445 80 R N -0.277 120.413 120.500 0.318 0.000 2.083 80 R HA -0.164 4.176 4.340 -0.001 0.000 0.237 80 R C 1.669 178.002 176.300 0.055 0.000 1.137 80 R CA 1.850 58.040 56.100 0.151 0.000 0.951 80 R CB -0.345 29.890 30.300 -0.110 0.000 0.851 80 R HN 0.476 nan 8.270 nan 0.000 0.434 81 E N 0.376 120.571 120.200 -0.008 0.000 2.106 81 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 81 E C 2.073 178.680 176.600 0.012 0.000 0.984 81 E CA 1.043 57.425 56.400 -0.030 0.000 0.806 81 E CB -0.296 29.357 29.700 -0.078 0.000 0.750 81 E HN 0.255 nan 8.360 nan 0.000 0.458 82 S N 1.013 116.730 115.700 0.028 0.000 2.370 82 S HA -0.160 4.310 4.470 -0.001 0.000 0.226 82 S C 1.907 176.489 174.600 -0.029 0.000 1.033 82 S CA 1.461 59.671 58.200 0.017 0.000 1.011 82 S CB -0.202 63.034 63.200 0.060 0.000 0.852 82 S HN 0.303 nan 8.310 nan 0.000 0.457 83 M N 0.101 119.670 119.600 -0.052 0.000 2.077 83 M HA -0.086 4.393 4.480 -0.001 0.000 0.261 83 M C 1.507 177.598 176.300 -0.349 0.000 1.070 83 M CA 1.735 56.881 55.300 -0.256 0.000 1.125 83 M CB -0.271 32.040 32.600 -0.482 0.000 1.339 83 M HN 0.266 nan 8.290 nan 0.000 0.409 84 F N 0.957 120.731 119.950 -0.293 0.000 2.333 84 F HA -0.147 4.379 4.527 -0.001 0.000 0.300 84 F C 1.764 177.420 175.800 -0.239 0.000 1.083 84 F CA 1.031 58.861 58.000 -0.284 0.000 1.395 84 F CB -0.462 38.369 39.000 -0.282 0.000 1.056 84 F HN 0.326 nan 8.300 nan 0.000 0.529 85 N N -0.372 118.299 118.700 -0.049 0.000 2.398 85 N HA 0.099 4.839 4.740 -0.001 0.000 0.188 85 N C 1.600 177.025 175.510 -0.143 0.000 1.122 85 N CA 1.001 54.000 53.050 -0.086 0.000 0.866 85 N CB 0.264 38.713 38.487 -0.063 0.000 0.970 85 N HN 0.265 nan 8.380 nan 0.000 0.462 86 G N 0.852 109.532 108.800 -0.201 0.000 2.132 86 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.234 86 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.234 86 G C -0.235 174.571 174.900 -0.158 0.000 0.989 86 G CA -0.216 44.736 45.100 -0.248 0.000 0.676 86 G HN 0.387 nan 8.290 nan 0.000 0.522 87 E N 0.333 120.471 120.200 -0.104 0.000 2.390 87 E HA 0.339 4.688 4.350 -0.001 0.000 0.261 87 E C 0.193 176.781 176.600 -0.021 0.000 1.076 87 E CA -0.496 55.876 56.400 -0.047 0.000 0.905 87 E CB 0.430 30.119 29.700 -0.019 0.000 0.984 87 E HN -0.030 nan 8.360 nan 0.000 0.427 88 K N 3.042 123.453 120.400 0.017 0.000 2.146 88 K HA 0.014 4.334 4.320 -0.001 0.000 0.220 88 K C 0.855 177.506 176.600 0.085 0.000 1.227 88 K CA 0.309 56.630 56.287 0.057 0.000 1.185 88 K CB -1.166 31.377 32.500 0.072 0.000 1.333 88 K HN 0.508 nan 8.250 nan 0.000 0.242 89 I N -2.429 118.195 120.570 0.091 0.000 2.876 89 I HA -0.024 4.146 4.170 -0.001 0.000 0.264 89 I C 0.749 177.004 176.117 0.230 0.000 1.204 89 I CA 0.055 61.449 61.300 0.157 0.000 1.485 89 I CB -0.084 38.033 38.000 0.195 0.000 1.103 89 I HN 0.030 nan 8.210 nan 0.000 0.446 90 N N 2.505 121.342 118.700 0.229 0.000 2.498 90 N HA -0.029 4.711 4.740 -0.001 0.000 0.277 90 N C 1.254 176.896 175.510 0.220 0.000 1.208 90 N CA 0.734 53.953 53.050 0.280 0.000 1.029 90 N CB 0.363 39.006 38.487 0.261 0.000 1.403 90 N HN 0.499 nan 8.380 nan 0.000 0.500 91 S N 1.285 117.110 115.700 0.209 0.000 2.387 91 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 91 S C 1.829 176.540 174.600 0.184 0.000 1.026 91 S CA 1.441 59.742 58.200 0.168 0.000 0.972 91 S CB -0.735 62.547 63.200 0.136 0.000 0.814 91 S HN 0.578 nan 8.310 nan 0.000 0.477 92 T N 0.316 115.017 114.554 0.246 0.000 2.821 92 T HA 0.033 4.383 4.350 -0.001 0.000 0.267 92 T C 1.570 176.482 174.700 0.353 0.000 1.046 92 T CA 1.256 63.539 62.100 0.304 0.000 1.139 92 T CB -0.563 68.612 68.868 0.512 0.000 0.871 92 T HN 0.567 nan 8.240 nan 0.000 0.454 93 E N 0.774 121.181 120.200 0.344 0.000 2.474 93 E HA 0.089 4.439 4.350 -0.001 0.000 0.194 93 E C -0.068 176.658 176.600 0.209 0.000 1.041 93 E CA 0.089 56.671 56.400 0.303 0.000 0.874 93 E CB 0.044 29.877 29.700 0.223 0.000 0.914 93 E HN 0.460 nan 8.360 nan 0.000 0.498 94 D N 1.183 121.693 120.400 0.184 0.000 2.812 94 D HA -0.186 4.454 4.640 -0.001 0.000 0.237 94 D C -0.899 175.486 176.300 0.142 0.000 1.162 94 D CA 0.832 54.918 54.000 0.143 0.000 0.740 94 D CB -0.675 40.197 40.800 0.120 0.000 1.000 94 D HN 0.115 nan 8.370 nan 0.000 0.416 95 R N -0.360 120.232 120.500 0.154 0.000 2.799 95 R HA 0.860 5.199 4.340 -0.001 0.000 0.270 95 R C -0.327 176.058 176.300 0.142 0.000 1.010 95 R CA -0.472 55.727 56.100 0.165 0.000 0.916 95 R CB 1.460 31.873 30.300 0.189 0.000 1.228 95 R HN 0.136 nan 8.270 nan 0.000 0.469 96 A N 0.878 123.791 122.820 0.154 0.000 2.287 96 A HA 0.526 4.846 4.320 -0.001 0.000 0.273 96 A C -0.505 177.117 177.584 0.062 0.000 1.091 96 A CA -0.392 51.674 52.037 0.048 0.000 0.817 96 A CB 0.830 19.788 19.000 -0.069 0.000 1.069 96 A HN 0.334 nan 8.150 nan 0.000 0.492 97 V N 1.988 121.817 119.914 -0.141 0.000 2.289 97 V HA 0.276 4.396 4.120 -0.001 0.000 0.272 97 V C -0.209 175.622 176.094 -0.437 0.000 1.026 97 V CA 0.168 62.275 62.300 -0.321 0.000 0.807 97 V CB 0.381 31.744 31.823 -0.765 0.000 1.044 97 V HN 0.712 nan 8.190 nan 0.000 0.443 98 L N 4.814 125.924 121.223 -0.188 0.000 3.186 98 L HA 0.305 4.645 4.340 -0.001 0.000 0.292 98 L C 1.811 178.595 176.870 -0.143 0.000 1.303 98 L CA -0.233 54.395 54.840 -0.353 0.000 0.940 98 L CB 0.066 41.725 42.059 -0.667 0.000 1.358 98 L HN 0.790 nan 8.230 nan 0.000 0.581 99 H N -0.758 118.279 119.070 -0.055 0.000 2.491 99 H HA -0.074 4.482 4.556 -0.001 0.000 0.290 99 H C 1.893 177.150 175.328 -0.118 0.000 1.050 99 H CA 1.550 57.631 56.048 0.056 0.000 1.309 99 H CB -0.444 29.387 29.762 0.114 0.000 1.392 99 H HN 0.439 nan 8.280 nan 0.000 0.554 100 V N -0.684 118.942 119.914 -0.480 0.000 2.759 100 V HA 0.054 4.174 4.120 -0.001 0.000 0.256 100 V C 2.726 178.705 176.094 -0.192 0.000 1.080 100 V CA 1.076 63.166 62.300 -0.350 0.000 1.101 100 V CB -0.969 30.508 31.823 -0.578 0.000 0.698 100 V HN 0.458 nan 8.190 nan 0.000 0.477 101 A N 1.081 123.767 122.820 -0.224 0.000 1.930 101 A HA 0.037 4.356 4.320 -0.001 0.000 0.217 101 A C 2.165 179.746 177.584 -0.005 0.000 1.175 101 A CA 1.863 53.794 52.037 -0.176 0.000 0.627 101 A CB -0.631 18.124 19.000 -0.410 0.000 0.815 101 A HN 0.590 nan 8.150 nan 0.000 0.443 102 L N -0.403 120.903 121.223 0.139 0.000 2.127 102 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 102 L C 2.387 179.350 176.870 0.154 0.000 1.089 102 L CA 1.752 56.752 54.840 0.266 0.000 0.757 102 L CB -0.427 41.889 42.059 0.429 0.000 0.899 102 L HN 0.557 nan 8.230 nan 0.000 0.434 103 R N -1.041 119.474 120.500 0.024 0.000 2.468 103 R HA 0.111 4.451 4.340 -0.001 0.000 0.280 103 R C 0.553 176.793 176.300 -0.099 0.000 0.963 103 R CA -0.239 55.832 56.100 -0.049 0.000 1.083 103 R CB -0.510 29.679 30.300 -0.185 0.000 1.200 103 R HN 0.011 nan 8.270 nan 0.000 0.541 104 N N 2.396 121.043 118.700 -0.087 0.000 2.543 104 N HA -0.018 4.722 4.740 -0.001 0.000 0.289 104 N C 0.351 175.655 175.510 -0.342 0.000 1.223 104 N CA -0.092 52.848 53.050 -0.183 0.000 1.080 104 N CB 0.458 38.900 38.487 -0.075 0.000 1.450 104 N HN 0.125 nan 8.380 nan 0.000 0.501 105 R N 0.883 120.957 120.500 -0.710 0.000 2.189 105 R HA 0.031 4.370 4.340 -0.001 0.000 0.218 105 R C 1.252 177.389 176.300 -0.272 0.000 1.074 105 R CA 0.494 56.346 56.100 -0.414 0.000 0.991 105 R CB -0.543 29.552 30.300 -0.342 0.000 0.883 105 R HN 0.381 nan 8.270 nan 0.000 0.457 106 S N 0.831 116.341 115.700 -0.317 0.000 2.481 106 S HA -0.041 4.429 4.470 -0.001 0.000 0.231 106 S C 0.426 174.997 174.600 -0.048 0.000 0.996 106 S CA 0.528 58.689 58.200 -0.065 0.000 0.942 106 S CB -0.193 63.047 63.200 0.067 0.000 0.768 106 S HN 0.460 nan 8.310 nan 0.000 0.520 107 N N 0.055 118.710 118.700 -0.075 0.000 2.753 107 N HA -0.139 4.600 4.740 -0.001 0.000 0.251 107 N C -0.658 174.829 175.510 -0.038 0.000 1.097 107 N CA 0.683 53.705 53.050 -0.047 0.000 0.786 107 N CB -1.584 36.888 38.487 -0.024 0.000 1.137 107 N HN 0.210 nan 8.380 nan 0.000 0.566 108 T N 1.925 116.460 114.554 -0.031 0.000 2.905 108 T HA 0.100 4.450 4.350 -0.001 0.000 0.299 108 T C -2.198 172.470 174.700 -0.053 0.000 1.024 108 T CA -0.281 61.799 62.100 -0.033 0.000 1.151 108 T CB 0.505 69.360 68.868 -0.021 0.000 0.987 108 T HN -0.010 nan 8.240 nan 0.000 0.535 109 P HA 0.260 nan 4.420 nan 0.000 0.268 109 P C -0.595 176.643 177.300 -0.103 0.000 1.204 109 P CA 0.008 63.062 63.100 -0.077 0.000 0.768 109 P CB 0.303 31.965 31.700 -0.063 0.000 0.842 110 I N 3.003 123.484 120.570 -0.149 0.000 2.439 110 I HA 0.278 4.448 4.170 -0.001 0.000 0.283 110 I C -0.022 175.960 176.117 -0.225 0.000 1.023 110 I CA -1.144 60.037 61.300 -0.200 0.000 1.100 110 I CB 1.911 39.745 38.000 -0.277 0.000 1.238 110 I HN 0.089 nan 8.210 nan 0.000 0.445 111 V N 7.617 127.426 119.914 -0.176 0.000 2.427 111 V HA 0.657 4.777 4.120 -0.001 0.000 0.286 111 V C -0.688 175.312 176.094 -0.157 0.000 1.034 111 V CA -0.096 62.115 62.300 -0.148 0.000 0.893 111 V CB 1.857 33.623 31.823 -0.094 0.000 0.982 111 V HN 0.450 nan 8.190 nan 0.000 0.452 112 V N 5.486 125.315 119.914 -0.142 0.000 2.588 112 V HA 0.514 4.634 4.120 -0.001 0.000 0.304 112 V C -0.172 175.906 176.094 -0.027 0.000 1.042 112 V CA -0.465 61.773 62.300 -0.103 0.000 0.877 112 V CB 1.459 33.195 31.823 -0.145 0.000 0.996 112 V HN 1.027 nan 8.190 nan 0.000 0.425 113 D N 3.926 124.323 120.400 -0.006 0.000 2.708 113 D HA -0.181 4.458 4.640 -0.001 0.000 0.236 113 D C 1.217 177.520 176.300 0.006 0.000 1.146 113 D CA 1.743 55.753 54.000 0.016 0.000 0.662 113 D CB -0.979 39.849 40.800 0.046 0.000 1.059 113 D HN 1.524 nan 8.370 nan 0.000 0.428 114 G N 0.224 109.017 108.800 -0.011 0.000 2.176 114 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.252 114 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.252 114 G C 0.099 174.989 174.900 -0.017 0.000 1.024 114 G CA 0.851 45.943 45.100 -0.013 0.000 0.755 114 G HN 0.813 nan 8.290 nan 0.000 0.507 115 K N -0.459 119.923 120.400 -0.029 0.000 2.557 115 K HA 0.482 4.801 4.320 -0.001 0.000 0.257 115 K C -1.622 174.939 176.600 -0.064 0.000 0.933 115 K CA -0.980 55.288 56.287 -0.032 0.000 0.820 115 K CB 1.634 34.129 32.500 -0.008 0.000 1.330 115 K HN -0.051 nan 8.250 nan 0.000 0.432 116 D N 2.375 122.735 120.400 -0.066 0.000 2.458 116 D HA 0.007 4.647 4.640 -0.001 0.000 0.243 116 D C 1.107 177.341 176.300 -0.111 0.000 1.146 116 D CA -0.139 53.803 54.000 -0.096 0.000 0.877 116 D CB 1.565 42.323 40.800 -0.070 0.000 1.176 116 D HN 0.435 nan 8.370 nan 0.000 0.461 117 V N 1.829 121.631 119.914 -0.186 0.000 3.354 117 V HA -0.054 4.065 4.120 -0.001 0.000 0.258 117 V C 2.105 178.092 176.094 -0.179 0.000 1.159 117 V CA 0.073 62.243 62.300 -0.218 0.000 1.125 117 V CB -0.351 31.224 31.823 -0.414 0.000 0.774 117 V HN 0.390 nan 8.190 nan 0.000 0.464 118 M N 1.230 120.745 119.600 -0.143 0.000 2.088 118 M HA -0.083 4.397 4.480 -0.001 0.000 0.256 118 M C 0.215 176.504 176.300 -0.017 0.000 1.071 118 M CA 2.022 57.275 55.300 -0.078 0.000 1.097 118 M CB -2.781 29.781 32.600 -0.063 0.000 1.315 118 M HN 0.337 nan 8.290 nan 0.000 0.406 119 P HA -0.131 nan 4.420 nan 0.000 0.218 119 P C 1.344 178.690 177.300 0.077 0.000 1.148 119 P CA 1.135 64.257 63.100 0.036 0.000 0.822 119 P CB -0.133 31.583 31.700 0.027 0.000 0.784 120 E N -0.609 119.623 120.200 0.053 0.000 2.107 120 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 120 E C 2.156 178.905 176.600 0.250 0.000 0.982 120 E CA 0.780 57.270 56.400 0.149 0.000 0.809 120 E CB -1.116 28.634 29.700 0.083 0.000 0.756 120 E HN 0.102 nan 8.360 nan 0.000 0.459 121 V N 2.174 122.138 119.914 0.082 0.000 2.287 121 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 121 V C 1.832 178.115 176.094 0.316 0.000 1.053 121 V CA 2.127 64.581 62.300 0.256 0.000 1.027 121 V CB -0.712 31.200 31.823 0.148 0.000 0.646 121 V HN 0.280 nan 8.190 nan 0.000 0.447 122 N N -0.417 118.407 118.700 0.207 0.000 2.244 122 N HA -0.173 4.567 4.740 -0.001 0.000 0.183 122 N C 1.888 177.524 175.510 0.210 0.000 1.016 122 N CA 0.944 54.114 53.050 0.201 0.000 0.866 122 N CB -0.142 38.426 38.487 0.134 0.000 0.980 122 N HN 0.470 nan 8.380 nan 0.000 0.430 123 K N 1.222 121.744 120.400 0.205 0.000 2.002 123 K HA -0.116 4.204 4.320 -0.001 0.000 0.209 123 K C 1.744 178.476 176.600 0.219 0.000 1.048 123 K CA 1.142 57.539 56.287 0.184 0.000 0.930 123 K CB -0.072 32.532 32.500 0.172 0.000 0.714 123 K HN -0.047 nan 8.250 nan 0.000 0.438 124 V N 1.874 121.973 119.914 0.307 0.000 2.343 124 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 124 V C 2.376 178.675 176.094 0.342 0.000 1.051 124 V CA 1.556 64.053 62.300 0.329 0.000 1.036 124 V CB -0.391 31.673 31.823 0.402 0.000 0.654 124 V HN 0.327 nan 8.190 nan 0.000 0.451 125 L N -0.228 121.217 121.223 0.369 0.000 1.989 125 L HA -0.212 4.128 4.340 -0.001 0.000 0.211 125 L C 2.462 179.479 176.870 0.245 0.000 1.071 125 L CA 1.808 56.911 54.840 0.437 0.000 0.749 125 L CB -0.809 41.547 42.059 0.495 0.000 0.890 125 L HN 0.322 nan 8.230 nan 0.000 0.431 126 D N -0.054 120.448 120.400 0.170 0.000 2.133 126 D HA -0.229 4.411 4.640 -0.001 0.000 0.195 126 D C 2.099 178.414 176.300 0.025 0.000 0.997 126 D CA 1.243 55.273 54.000 0.050 0.000 0.840 126 D CB -0.117 40.730 40.800 0.078 0.000 0.947 126 D HN 0.225 nan 8.370 nan 0.000 0.452 127 K N 0.068 120.543 120.400 0.125 0.000 2.057 127 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 127 K C 2.168 178.958 176.600 0.318 0.000 1.050 127 K CA 0.737 57.133 56.287 0.181 0.000 0.935 127 K CB -0.063 32.527 32.500 0.149 0.000 0.715 127 K HN 0.094 nan 8.250 nan 0.000 0.439 128 M N 0.743 120.506 119.600 0.272 0.000 2.108 128 M HA -0.187 4.293 4.480 -0.001 0.000 0.261 128 M C 2.335 178.540 176.300 -0.159 0.000 1.066 128 M CA 1.672 57.033 55.300 0.102 0.000 1.107 128 M CB -0.225 32.455 32.600 0.134 0.000 1.356 128 M HN 0.073 nan 8.290 nan 0.000 0.406 129 K N 0.575 120.607 120.400 -0.614 0.000 2.057 129 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 129 K C 2.011 178.431 176.600 -0.300 0.000 1.049 129 K CA 1.460 57.178 56.287 -0.948 0.000 0.931 129 K CB -0.099 31.645 32.500 -1.259 0.000 0.714 129 K HN 0.283 nan 8.250 nan 0.000 0.440 130 A N 0.779 123.535 122.820 -0.108 0.000 1.877 130 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 130 A C 2.000 179.645 177.584 0.103 0.000 1.186 130 A CA 1.449 53.497 52.037 0.019 0.000 0.620 130 A CB -0.831 18.214 19.000 0.074 0.000 0.822 130 A HN 0.538 nan 8.150 nan 0.000 0.443 131 F N 0.191 120.163 119.950 0.037 0.000 2.186 131 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 131 F C 2.485 178.241 175.800 -0.073 0.000 1.090 131 F CA 1.358 59.386 58.000 0.046 0.000 1.307 131 F CB -0.750 38.359 39.000 0.181 0.000 1.019 131 F HN 0.375 nan 8.300 nan 0.000 0.489 132 C N 1.087 120.278 119.300 -0.183 0.000 2.429 132 C HA -0.180 4.280 4.460 -0.001 0.000 0.277 132 C C 2.689 177.550 174.990 -0.215 0.000 1.262 132 C CA 1.729 60.587 59.018 -0.266 0.000 1.733 132 C CB -1.324 26.360 27.740 -0.093 0.000 2.010 132 C HN 0.661 nan 8.230 nan 0.000 0.483 133 Q N 0.039 119.764 119.800 -0.126 0.000 2.061 133 Q HA -0.186 4.154 4.340 -0.001 0.000 0.204 133 Q C 2.505 178.458 176.000 -0.079 0.000 0.984 133 Q CA 1.893 57.652 55.803 -0.073 0.000 0.846 133 Q CB -0.294 28.424 28.738 -0.034 0.000 0.902 133 Q HN 0.667 nan 8.270 nan 0.000 0.421 134 R N -0.114 120.340 120.500 -0.076 0.000 2.120 134 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 134 R C 2.158 178.417 176.300 -0.068 0.000 1.123 134 R CA 1.228 57.325 56.100 -0.005 0.000 0.975 134 R CB -0.154 30.234 30.300 0.147 0.000 0.866 134 R HN 0.154 nan 8.270 nan 0.000 0.446 135 V N 0.236 119.958 119.914 -0.320 0.000 2.426 135 V HA -0.098 4.022 4.120 -0.001 0.000 0.242 135 V C 2.182 178.165 176.094 -0.186 0.000 1.036 135 V CA 1.251 63.335 62.300 -0.361 0.000 1.044 135 V CB -0.342 31.037 31.823 -0.741 0.000 0.688 135 V HN 0.221 nan 8.190 nan 0.000 0.462 136 R N 0.956 121.355 120.500 -0.169 0.000 2.115 136 R HA -0.107 4.233 4.340 -0.001 0.000 0.230 136 R C 2.433 178.703 176.300 -0.049 0.000 1.111 136 R CA 1.612 57.654 56.100 -0.095 0.000 0.976 136 R CB -0.328 29.925 30.300 -0.078 0.000 0.870 136 R HN 0.678 nan 8.270 nan 0.000 0.445 137 S N -1.479 114.198 115.700 -0.038 0.000 2.496 137 S HA 0.102 4.572 4.470 -0.001 0.000 0.224 137 S C 1.502 176.104 174.600 0.004 0.000 0.996 137 S CA 0.581 58.775 58.200 -0.011 0.000 0.927 137 S CB 0.752 63.950 63.200 -0.003 0.000 0.774 137 S HN 0.483 nan 8.310 nan 0.000 0.524 138 G N 1.464 110.271 108.800 0.011 0.000 2.213 138 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.226 138 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.226 138 G C 0.607 175.541 174.900 0.057 0.000 0.992 138 G CA 0.490 45.610 45.100 0.033 0.000 0.632 138 G HN 0.487 nan 8.290 nan 0.000 0.511 139 D N -0.150 120.284 120.400 0.058 0.000 2.127 139 D HA -0.135 4.505 4.640 -0.001 0.000 0.190 139 D C 0.953 177.317 176.300 0.107 0.000 1.000 139 D CA 0.958 54.999 54.000 0.069 0.000 0.839 139 D CB -0.204 40.638 40.800 0.069 0.000 0.955 139 D HN 0.423 nan 8.370 nan 0.000 0.446 140 W N 2.309 123.582 121.300 -0.046 0.000 2.308 140 W HA 0.142 4.802 4.660 -0.001 0.000 0.324 140 W C -0.310 176.189 176.519 -0.034 0.000 1.387 140 W CA -0.026 57.299 57.345 -0.034 0.000 1.250 140 W CB 0.432 29.846 29.460 -0.077 0.000 1.257 140 W HN -0.117 nan 8.180 nan 0.000 0.554 141 K N 4.248 124.554 120.400 -0.156 0.000 2.340 141 K HA 0.579 4.899 4.320 -0.001 0.000 0.244 141 K C 0.304 176.869 176.600 -0.058 0.000 0.973 141 K CA -0.713 55.555 56.287 -0.032 0.000 0.828 141 K CB 1.473 33.944 32.500 -0.048 0.000 1.226 141 K HN 0.597 nan 8.250 nan 0.000 0.437 142 G N 0.001 108.848 108.800 0.079 0.000 2.557 142 G HA2 0.155 4.114 3.960 -0.001 0.000 0.292 142 G HA3 0.155 4.114 3.960 -0.001 0.000 0.292 142 G C 0.552 175.651 174.900 0.332 0.000 1.237 142 G CA -0.230 45.006 45.100 0.227 0.000 0.978 142 G HN 0.669 nan 8.290 nan 0.000 0.498 143 Y N -1.652 118.962 120.300 0.524 0.000 2.569 143 Y HA -0.005 4.544 4.550 -0.000 0.000 0.293 143 Y C 2.005 177.990 175.900 0.142 0.000 1.144 143 Y CA 1.331 59.597 58.100 0.276 0.000 1.321 143 Y CB -0.683 37.940 38.460 0.271 0.000 0.982 143 Y HN 0.335 nan 8.280 nan 0.000 0.558 144 T N -3.926 110.377 114.554 -0.418 0.000 3.129 144 T HA 0.506 4.856 4.350 -0.001 0.000 0.267 144 T C 1.449 176.068 174.700 -0.134 0.000 1.018 144 T CA 0.063 61.952 62.100 -0.351 0.000 0.903 144 T CB -0.205 68.365 68.868 -0.496 0.000 1.067 144 T HN 0.835 nan 8.240 nan 0.000 0.549 145 G N 1.361 110.128 108.800 -0.056 0.000 2.159 145 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.256 145 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.256 145 G C -0.048 174.850 174.900 -0.003 0.000 0.977 145 G CA 0.144 45.229 45.100 -0.024 0.000 0.652 145 G HN 0.673 nan 8.290 nan 0.000 0.531 146 K N 1.203 121.610 120.400 0.012 0.000 2.154 146 K HA 0.545 4.864 4.320 -0.001 0.000 0.264 146 K C 1.236 177.878 176.600 0.071 0.000 1.008 146 K CA 0.276 56.586 56.287 0.038 0.000 0.937 146 K CB 0.730 33.258 32.500 0.047 0.000 1.002 146 K HN 0.327 nan 8.250 nan 0.000 0.469 147 T N -0.843 113.749 114.554 0.063 0.000 2.849 147 T HA 0.301 4.650 4.350 -0.001 0.000 0.284 147 T C 0.493 175.240 174.700 0.078 0.000 1.004 147 T CA -0.878 61.267 62.100 0.074 0.000 1.021 147 T CB 0.463 69.361 68.868 0.049 0.000 1.013 147 T HN 0.184 nan 8.240 nan 0.000 0.527 148 I N 3.051 123.660 120.570 0.064 0.000 2.416 148 I HA 0.168 4.338 4.170 -0.001 0.000 0.288 148 I C 1.715 177.845 176.117 0.022 0.000 1.051 148 I CA -0.111 61.209 61.300 0.034 0.000 1.375 148 I CB 0.631 38.608 38.000 -0.038 0.000 1.407 148 I HN 1.087 nan 8.210 nan 0.000 0.516 149 T N 0.871 115.451 114.554 0.044 0.000 3.000 149 T HA 0.199 4.548 4.350 -0.001 0.000 0.248 149 T C 0.236 174.983 174.700 0.079 0.000 1.034 149 T CA -0.102 62.034 62.100 0.059 0.000 1.060 149 T CB 0.153 69.070 68.868 0.081 0.000 0.983 149 T HN 0.453 nan 8.240 nan 0.000 0.482 150 D N 0.543 120.975 120.400 0.052 0.000 2.649 150 D HA 0.636 5.275 4.640 -0.001 0.000 0.249 150 D C -1.538 174.714 176.300 -0.079 0.000 1.112 150 D CA -0.460 53.583 54.000 0.071 0.000 0.850 150 D CB 2.684 43.512 40.800 0.047 0.000 1.399 150 D HN 0.022 nan 8.370 nan 0.000 0.503 151 V N 2.953 122.836 119.914 -0.053 0.000 2.409 151 V HA 0.437 4.557 4.120 -0.001 0.000 0.291 151 V C -0.672 175.271 176.094 -0.253 0.000 1.020 151 V CA -0.630 61.550 62.300 -0.200 0.000 0.848 151 V CB 1.304 33.026 31.823 -0.168 0.000 0.990 151 V HN 0.447 nan 8.190 nan 0.000 0.430 152 I N 4.850 125.158 120.570 -0.437 0.000 2.354 152 I HA 0.354 4.524 4.170 -0.001 0.000 0.286 152 I C 0.099 176.033 176.117 -0.305 0.000 1.007 152 I CA -0.096 60.951 61.300 -0.422 0.000 1.167 152 I CB 1.278 38.878 38.000 -0.667 0.000 1.320 152 I HN 0.525 nan 8.210 nan 0.000 0.458 153 N N 6.718 125.187 118.700 -0.385 0.000 2.444 153 N HA 0.549 5.289 4.740 -0.001 0.000 0.271 153 N C -1.092 174.367 175.510 -0.085 0.000 1.069 153 N CA -0.127 52.779 53.050 -0.241 0.000 0.965 153 N CB 0.754 39.053 38.487 -0.313 0.000 1.092 153 N HN 0.452 nan 8.380 nan 0.000 0.476 154 I N 2.557 123.120 120.570 -0.012 0.000 2.447 154 I HA 0.646 4.816 4.170 -0.001 0.000 0.287 154 I C 0.467 176.581 176.117 -0.004 0.000 1.023 154 I CA -0.617 60.687 61.300 0.006 0.000 1.083 154 I CB 1.709 39.730 38.000 0.036 0.000 1.245 154 I HN 0.640 nan 8.210 nan 0.000 0.434 155 G N 6.104 114.907 108.800 0.005 0.000 2.356 155 G HA2 0.552 4.512 3.960 -0.001 0.000 0.294 155 G HA3 0.552 4.512 3.960 -0.001 0.000 0.294 155 G C -1.472 173.433 174.900 0.008 0.000 1.423 155 G CA -0.704 44.392 45.100 -0.007 0.000 0.806 155 G HN 0.669 nan 8.290 nan 0.000 0.527 156 I N -1.893 118.674 120.570 -0.005 0.000 3.133 156 I HA 0.889 5.059 4.170 -0.001 0.000 0.311 156 I C 1.255 177.360 176.117 -0.020 0.000 1.072 156 I CA -0.263 61.035 61.300 -0.003 0.000 1.015 156 I CB 1.589 39.585 38.000 -0.007 0.000 1.233 156 I HN 1.816 nan 8.210 nan 0.000 0.473 157 G N 1.739 110.519 108.800 -0.033 0.000 2.698 157 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.337 157 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.337 157 G C 0.917 175.766 174.900 -0.085 0.000 1.286 157 G CA 0.900 45.960 45.100 -0.067 0.000 1.000 157 G HN 1.446 nan 8.290 nan 0.000 0.547 158 G N -0.862 107.880 108.800 -0.097 0.000 2.534 158 G HA2 0.179 4.138 3.960 -0.001 0.000 0.217 158 G HA3 0.179 4.138 3.960 -0.001 0.000 0.217 158 G C 1.841 176.689 174.900 -0.087 0.000 1.128 158 G CA 1.672 46.706 45.100 -0.110 0.000 0.784 158 G HN 0.931 nan 8.290 nan 0.000 0.542 159 S N -0.375 115.286 115.700 -0.064 0.000 2.607 159 S HA 0.059 4.529 4.470 -0.001 0.000 0.224 159 S C 1.451 176.039 174.600 -0.021 0.000 0.969 159 S CA 1.130 59.293 58.200 -0.063 0.000 0.927 159 S CB 0.118 63.298 63.200 -0.033 0.000 0.772 159 S HN 0.712 nan 8.310 nan 0.000 0.533 160 D N -0.354 120.035 120.400 -0.017 0.000 2.871 160 D HA 0.102 4.741 4.640 -0.001 0.000 0.291 160 D C 1.652 177.916 176.300 -0.061 0.000 1.150 160 D CA -0.148 53.867 54.000 0.026 0.000 0.999 160 D CB -0.468 40.362 40.800 0.051 0.000 1.452 160 D HN 0.061 nan 8.370 nan 0.000 0.465 161 L N 1.282 122.462 121.223 -0.073 0.000 1.994 161 L HA 0.184 4.524 4.340 -0.001 0.000 0.208 161 L C 2.266 179.084 176.870 -0.086 0.000 1.071 161 L CA 2.587 57.378 54.840 -0.082 0.000 0.745 161 L CB -1.267 40.754 42.059 -0.063 0.000 0.892 161 L HN 0.293 nan 8.230 nan 0.000 0.431 162 G N -0.315 108.482 108.800 -0.004 0.000 2.553 162 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 162 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 162 G C -0.616 174.078 174.900 -0.344 0.000 1.195 162 G CA 1.068 46.028 45.100 -0.233 0.000 0.779 162 G HN 0.373 nan 8.290 nan 0.000 0.577 163 P HA -0.067 nan 4.420 nan 0.000 0.215 163 P C 2.101 179.086 177.300 -0.525 0.000 1.153 163 P CA 0.530 63.517 63.100 -0.188 0.000 0.853 163 P CB -0.091 31.654 31.700 0.075 0.000 0.788 164 L N -0.801 119.887 121.223 -0.892 0.000 1.994 164 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 164 L C 2.025 178.507 176.870 -0.646 0.000 1.071 164 L CA 2.214 56.255 54.840 -1.331 0.000 0.745 164 L CB -1.629 39.884 42.059 -0.910 0.000 0.892 164 L HN 0.037 nan 8.230 nan 0.000 0.431 165 M N -0.589 118.749 119.600 -0.436 0.000 2.080 165 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 165 M C 2.217 178.370 176.300 -0.245 0.000 1.068 165 M CA 1.965 57.081 55.300 -0.307 0.000 1.109 165 M CB -0.539 31.876 32.600 -0.309 0.000 1.342 165 M HN 0.183 nan 8.290 nan 0.000 0.405 166 V N 0.794 120.529 119.914 -0.298 0.000 2.343 166 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 166 V C 2.576 178.604 176.094 -0.109 0.000 1.051 166 V CA 2.314 64.490 62.300 -0.206 0.000 1.036 166 V CB -1.662 30.012 31.823 -0.247 0.000 0.654 166 V HN 0.679 nan 8.190 nan 0.000 0.451 167 T N -2.243 112.236 114.554 -0.125 0.000 2.821 167 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 167 T C 1.732 176.420 174.700 -0.019 0.000 1.046 167 T CA 1.193 63.270 62.100 -0.038 0.000 1.139 167 T CB -0.299 68.527 68.868 -0.070 0.000 0.871 167 T HN 0.400 nan 8.240 nan 0.000 0.454 168 E N 1.797 121.962 120.200 -0.058 0.000 2.110 168 E HA -0.002 4.348 4.350 -0.001 0.000 0.193 168 E C 2.579 179.261 176.600 0.137 0.000 0.988 168 E CA 1.331 57.779 56.400 0.080 0.000 0.804 168 E CB -0.607 29.149 29.700 0.094 0.000 0.745 168 E HN 0.696 nan 8.360 nan 0.000 0.458 169 A N 0.342 123.198 122.820 0.061 0.000 1.968 169 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 169 A C 1.634 179.192 177.584 -0.045 0.000 1.169 169 A CA 0.801 52.881 52.037 0.071 0.000 0.638 169 A CB 0.034 19.064 19.000 0.049 0.000 0.812 169 A HN 0.117 nan 8.150 nan 0.000 0.446 170 L N -0.663 120.545 121.223 -0.025 0.000 2.928 170 L HA 0.295 4.634 4.340 -0.001 0.000 0.246 170 L C 1.416 178.316 176.870 0.050 0.000 1.239 170 L CA 0.297 55.172 54.840 0.058 0.000 1.035 170 L CB -0.181 41.916 42.059 0.063 0.000 1.360 170 L HN 0.184 nan 8.230 nan 0.000 0.529 171 K N 1.361 121.671 120.400 -0.151 0.000 2.059 171 K HA -0.142 4.178 4.320 -0.001 0.000 0.212 171 K C -0.717 175.803 176.600 -0.133 0.000 1.050 171 K CA 1.818 58.065 56.287 -0.067 0.000 0.927 171 K CB -0.908 31.573 32.500 -0.032 0.000 0.714 171 K HN 0.173 nan 8.250 nan 0.000 0.447 172 P HA -0.106 nan 4.420 nan 0.000 0.231 172 P C -0.116 176.882 177.300 -0.504 0.000 1.158 172 P CA 1.059 63.925 63.100 -0.390 0.000 0.763 172 P CB 0.052 31.411 31.700 -0.568 0.000 0.805 173 Y N -1.112 119.110 120.300 -0.131 0.000 2.571 173 Y HA 0.143 4.693 4.550 -0.000 0.000 0.275 173 Y C 1.628 177.451 175.900 -0.129 0.000 1.179 173 Y CA 0.068 58.108 58.100 -0.102 0.000 1.242 173 Y CB -0.352 38.062 38.460 -0.075 0.000 1.126 173 Y HN 0.019 nan 8.280 nan 0.000 0.524 174 S N -2.364 113.266 115.700 -0.117 0.000 2.575 174 S HA 0.130 4.600 4.470 -0.001 0.000 0.237 174 S C 0.511 174.976 174.600 -0.225 0.000 0.975 174 S CA -0.525 57.492 58.200 -0.304 0.000 0.960 174 S CB -0.063 62.691 63.200 -0.743 0.000 0.822 174 S HN 0.119 nan 8.310 nan 0.000 0.472 175 S N 1.138 116.760 115.700 -0.132 0.000 2.544 175 S HA 0.433 4.903 4.470 -0.001 0.000 0.290 175 S C 1.505 176.056 174.600 -0.082 0.000 1.276 175 S CA 1.089 59.233 58.200 -0.093 0.000 1.075 175 S CB -0.374 62.783 63.200 -0.071 0.000 0.849 175 S HN 1.489 nan 8.310 nan 0.000 0.494 176 G N 3.291 112.048 108.800 -0.071 0.000 2.241 176 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.244 176 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.244 176 G C 0.466 175.326 174.900 -0.066 0.000 0.998 176 G CA 0.044 45.111 45.100 -0.054 0.000 0.621 176 G HN 1.212 nan 8.290 nan 0.000 0.519 177 G N 0.784 109.516 108.800 -0.114 0.000 2.504 177 G HA2 0.694 4.653 3.960 -0.001 0.000 0.288 177 G HA3 0.694 4.653 3.960 -0.001 0.000 0.288 177 G C -1.609 173.256 174.900 -0.058 0.000 1.182 177 G CA -0.377 44.656 45.100 -0.113 0.000 0.894 177 G HN 0.322 nan 8.290 nan 0.000 0.521 178 P HA 0.260 nan 4.420 nan 0.000 0.276 178 P C -0.347 177.049 177.300 0.158 0.000 1.252 178 P CA -0.561 62.570 63.100 0.052 0.000 0.802 178 P CB 1.076 32.785 31.700 0.015 0.000 1.035 179 R N -0.013 120.576 120.500 0.147 0.000 2.491 179 R HA 0.321 4.661 4.340 -0.001 0.000 0.283 179 R C 0.063 176.395 176.300 0.053 0.000 1.072 179 R CA -0.556 55.617 56.100 0.121 0.000 1.048 179 R CB 0.286 30.650 30.300 0.106 0.000 0.983 179 R HN 0.349 nan 8.270 nan 0.000 0.450 180 V N -0.167 119.636 119.914 -0.185 0.000 2.630 180 V HA 0.654 4.773 4.120 -0.001 0.000 0.305 180 V C -0.930 174.888 176.094 -0.459 0.000 1.046 180 V CA -1.059 61.058 62.300 -0.304 0.000 0.934 180 V CB 1.180 32.747 31.823 -0.426 0.000 1.003 180 V HN 0.680 nan 8.190 nan 0.000 0.451 181 W N 2.247 123.199 121.300 -0.579 0.000 3.032 181 W HA 0.816 5.476 4.660 -0.000 0.000 0.335 181 W C -1.357 174.712 176.519 -0.751 0.000 1.154 181 W CA -0.705 56.404 57.345 -0.393 0.000 1.204 181 W CB 2.035 31.333 29.460 -0.270 0.000 1.416 181 W HN 0.500 nan 8.180 nan 0.000 0.521 182 F N 1.910 121.929 119.950 0.116 0.000 2.539 182 F HA 0.651 5.178 4.527 -0.001 0.000 0.318 182 F C -0.394 175.374 175.800 -0.052 0.000 1.135 182 F CA -1.260 56.754 58.000 0.025 0.000 0.915 182 F CB 1.453 40.458 39.000 0.009 0.000 1.176 182 F HN -0.161 nan 8.300 nan 0.000 0.440 183 V N 2.570 122.465 119.914 -0.032 0.000 2.444 183 V HA 0.448 4.568 4.120 -0.001 0.000 0.294 183 V C -0.000 176.033 176.094 -0.101 0.000 1.022 183 V CA -0.145 61.944 62.300 -0.352 0.000 0.850 183 V CB 1.609 33.255 31.823 -0.296 0.000 0.992 183 V HN 0.941 nan 8.190 nan 0.000 0.426 184 S N 2.822 118.537 115.700 0.025 0.000 3.084 184 S HA 0.166 4.635 4.470 -0.001 0.000 0.262 184 S C 0.659 175.369 174.600 0.183 0.000 1.081 184 S CA -0.186 58.097 58.200 0.138 0.000 0.855 184 S CB -0.056 63.244 63.200 0.166 0.000 0.857 184 S HN 0.536 nan 8.310 nan 0.000 0.449 185 N N 1.700 120.632 118.700 0.387 0.000 2.454 185 N HA 0.163 4.903 4.740 -0.001 0.000 0.254 185 N C 0.746 176.343 175.510 0.145 0.000 1.228 185 N CA -0.026 53.153 53.050 0.215 0.000 0.900 185 N CB 0.936 39.522 38.487 0.165 0.000 1.089 185 N HN 0.313 nan 8.380 nan 0.000 0.449 186 I N 2.027 122.644 120.570 0.078 0.000 2.439 186 I HA -0.112 4.058 4.170 -0.001 0.000 0.251 186 I C 0.439 176.592 176.117 0.059 0.000 1.139 186 I CA 0.649 61.981 61.300 0.053 0.000 1.438 186 I CB -0.602 37.417 38.000 0.031 0.000 1.085 186 I HN 0.586 nan 8.210 nan 0.000 0.427 187 D N 0.376 120.812 120.400 0.060 0.000 2.648 187 D HA -0.057 4.582 4.640 -0.001 0.000 0.229 187 D C 1.535 177.879 176.300 0.074 0.000 1.119 187 D CA 0.993 55.025 54.000 0.053 0.000 0.850 187 D CB 0.956 41.778 40.800 0.037 0.000 1.169 187 D HN 0.319 nan 8.370 nan 0.000 0.489 188 G N 2.604 111.437 108.800 0.055 0.000 2.432 188 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.219 188 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.219 188 G C 1.500 176.440 174.900 0.066 0.000 1.135 188 G CA 1.448 46.580 45.100 0.053 0.000 0.767 188 G HN 0.684 nan 8.290 nan 0.000 0.550 189 T N -1.637 112.957 114.554 0.068 0.000 2.778 189 T HA -0.268 4.082 4.350 -0.001 0.000 0.269 189 T C 2.064 176.842 174.700 0.129 0.000 1.050 189 T CA 1.801 63.944 62.100 0.073 0.000 1.137 189 T CB -0.512 68.388 68.868 0.053 0.000 0.860 189 T HN 0.306 nan 8.240 nan 0.000 0.468 190 H N 1.256 120.339 119.070 0.022 0.000 2.253 190 H HA 0.018 4.574 4.556 -0.001 0.000 0.296 190 H C 2.187 177.524 175.328 0.016 0.000 1.074 190 H CA 1.802 57.870 56.048 0.032 0.000 1.263 190 H CB -0.930 28.855 29.762 0.038 0.000 1.363 190 H HN 0.411 nan 8.280 nan 0.000 0.489 191 I N 0.655 121.248 120.570 0.039 0.000 2.286 191 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 191 I C 2.444 178.501 176.117 -0.099 0.000 1.115 191 I CA 1.594 62.844 61.300 -0.083 0.000 1.392 191 I CB -0.798 37.160 38.000 -0.070 0.000 1.065 191 I HN 0.341 nan 8.210 nan 0.000 0.418 192 A N 1.079 123.875 122.820 -0.040 0.000 1.898 192 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 192 A C 2.291 179.844 177.584 -0.052 0.000 1.181 192 A CA 1.938 53.939 52.037 -0.060 0.000 0.620 192 A CB -0.762 18.233 19.000 -0.008 0.000 0.819 192 A HN 0.617 nan 8.150 nan 0.000 0.442 193 K N -1.090 119.319 120.400 0.015 0.000 2.283 193 K HA -0.040 4.279 4.320 -0.001 0.000 0.202 193 K C 1.559 178.165 176.600 0.011 0.000 1.048 193 K CA 1.717 58.028 56.287 0.040 0.000 0.948 193 K CB -0.531 32.025 32.500 0.093 0.000 0.742 193 K HN 0.269 nan 8.250 nan 0.000 0.458 194 T N 1.489 116.018 114.554 -0.042 0.000 2.770 194 T HA -0.008 4.341 4.350 -0.001 0.000 0.258 194 T C 1.599 176.047 174.700 -0.420 0.000 1.039 194 T CA 0.657 62.654 62.100 -0.172 0.000 1.143 194 T CB -0.113 68.665 68.868 -0.150 0.000 0.866 194 T HN 0.001 nan 8.240 nan 0.000 0.428 195 L N 1.666 122.617 121.223 -0.452 0.000 2.079 195 L HA 0.009 4.349 4.340 -0.001 0.000 0.210 195 L C 2.779 179.412 176.870 -0.396 0.000 1.081 195 L CA 1.416 55.816 54.840 -0.733 0.000 0.752 195 L CB -1.442 39.955 42.059 -1.103 0.000 0.896 195 L HN 0.266 nan 8.230 nan 0.000 0.433 196 A N -2.246 120.457 122.820 -0.194 0.000 2.076 196 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 196 A C 2.229 179.805 177.584 -0.015 0.000 1.160 196 A CA 1.672 53.695 52.037 -0.024 0.000 0.653 196 A CB -0.982 18.022 19.000 0.006 0.000 0.801 196 A HN 0.543 nan 8.150 nan 0.000 0.455 197 C N -0.684 118.536 119.300 -0.134 0.000 2.791 197 C HA 0.468 4.928 4.460 -0.001 0.000 0.270 197 C C 0.176 175.066 174.990 -0.167 0.000 1.257 197 C CA -0.479 58.468 59.018 -0.118 0.000 1.699 197 C CB -1.541 26.120 27.740 -0.131 0.000 1.904 197 C HN 0.386 nan 8.230 nan 0.000 0.603 198 L N 0.966 122.111 121.223 -0.130 0.000 2.319 198 L HA 0.497 4.837 4.340 -0.001 0.000 0.267 198 L C -0.106 176.908 176.870 0.241 0.000 1.011 198 L CA -0.305 54.514 54.840 -0.035 0.000 0.818 198 L CB 0.627 42.582 42.059 -0.173 0.000 1.316 198 L HN 0.077 nan 8.230 nan 0.000 0.432 199 N N 1.815 120.645 118.700 0.218 0.000 2.408 199 N HA 0.309 5.049 4.740 -0.001 0.000 0.280 199 N C -2.114 173.593 175.510 0.328 0.000 1.002 199 N CA -1.623 51.569 53.050 0.238 0.000 0.907 199 N CB 2.550 41.128 38.487 0.152 0.000 1.161 199 N HN 0.242 nan 8.380 nan 0.000 0.488 200 P HA -0.076 nan 4.420 nan 0.000 0.218 200 P C 0.637 178.216 177.300 0.464 0.000 1.149 200 P CA 1.228 64.514 63.100 0.311 0.000 0.817 200 P CB 0.468 32.039 31.700 -0.215 0.000 0.785 201 E N -0.171 120.237 120.200 0.346 0.000 2.110 201 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 201 E C 1.139 178.021 176.600 0.469 0.000 0.988 201 E CA 1.616 58.239 56.400 0.372 0.000 0.804 201 E CB -0.236 29.525 29.700 0.102 0.000 0.745 201 E HN 0.326 nan 8.360 nan 0.000 0.458 202 S N -0.526 115.376 115.700 0.336 0.000 2.651 202 S HA 0.278 4.747 4.470 -0.001 0.000 0.246 202 S C -0.052 174.664 174.600 0.193 0.000 1.039 202 S CA -0.681 57.665 58.200 0.245 0.000 1.013 202 S CB 0.922 64.210 63.200 0.147 0.000 0.861 202 S HN -0.157 nan 8.310 nan 0.000 0.485 203 S N 2.035 117.908 115.700 0.289 0.000 2.437 203 S HA 0.666 5.136 4.470 -0.001 0.000 0.305 203 S C -0.930 173.670 174.600 -0.000 0.000 1.109 203 S CA -0.600 57.638 58.200 0.063 0.000 1.099 203 S CB 1.353 64.593 63.200 0.067 0.000 1.004 203 S HN 0.532 nan 8.310 nan 0.000 0.475 204 L N 4.247 125.317 121.223 -0.254 0.000 2.313 204 L HA 0.665 5.004 4.340 -0.001 0.000 0.283 204 L C -1.605 174.958 176.870 -0.512 0.000 1.013 204 L CA -0.350 54.326 54.840 -0.274 0.000 0.816 204 L CB 0.331 42.258 42.059 -0.219 0.000 1.236 204 L HN 0.487 nan 8.230 nan 0.000 0.419 205 F N 5.497 125.195 119.950 -0.420 0.000 2.422 205 F HA 0.566 5.093 4.527 -0.000 0.000 0.333 205 F C 0.130 175.809 175.800 -0.200 0.000 1.095 205 F CA -0.351 57.408 58.000 -0.402 0.000 1.038 205 F CB 1.291 39.839 39.000 -0.754 0.000 1.156 205 F HN 0.237 nan 8.300 nan 0.000 0.483 206 I N 5.071 125.655 120.570 0.024 0.000 2.411 206 I HA 0.282 4.452 4.170 -0.001 0.000 0.284 206 I C -1.013 175.144 176.117 0.068 0.000 1.012 206 I CA -0.594 60.722 61.300 0.026 0.000 1.119 206 I CB 1.184 39.145 38.000 -0.065 0.000 1.261 206 I HN 0.274 nan 8.210 nan 0.000 0.448 207 I N 5.672 126.314 120.570 0.119 0.000 2.297 207 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 207 I C 0.674 176.842 176.117 0.086 0.000 1.033 207 I CA -0.556 60.776 61.300 0.054 0.000 1.253 207 I CB 0.938 38.922 38.000 -0.028 0.000 1.396 207 I HN 0.526 nan 8.210 nan 0.000 0.476 208 A N 4.969 127.803 122.820 0.023 0.000 2.294 208 A HA 0.614 4.934 4.320 -0.001 0.000 0.316 208 A C 0.242 177.858 177.584 0.053 0.000 1.359 208 A CA -0.294 51.777 52.037 0.057 0.000 0.956 208 A CB 0.482 19.483 19.000 0.002 0.000 1.155 208 A HN 0.688 nan 8.150 nan 0.000 0.544 209 S N 2.777 118.577 115.700 0.166 0.000 2.428 209 S HA 0.201 4.670 4.470 -0.001 0.000 0.269 209 S C 0.677 175.402 174.600 0.207 0.000 1.026 209 S CA -0.591 57.681 58.200 0.119 0.000 1.019 209 S CB 0.516 63.634 63.200 -0.136 0.000 1.191 209 S HN 0.609 nan 8.310 nan 0.000 0.429 210 K N 2.430 122.959 120.400 0.215 0.000 2.030 210 K HA -0.155 4.165 4.320 -0.001 0.000 0.222 210 K C 2.064 178.618 176.600 -0.077 0.000 1.056 210 K CA 2.915 59.136 56.287 -0.110 0.000 0.957 210 K CB -1.132 31.297 32.500 -0.119 0.000 0.727 210 K HN 0.878 nan 8.250 nan 0.000 0.452 211 T N -3.038 111.512 114.554 -0.006 0.000 3.023 211 T HA -0.071 4.279 4.350 -0.001 0.000 0.266 211 T C 1.274 176.052 174.700 0.129 0.000 1.093 211 T CA 0.884 62.996 62.100 0.020 0.000 1.129 211 T CB -0.366 68.509 68.868 0.012 0.000 0.899 211 T HN 0.340 nan 8.240 nan 0.000 0.491 212 F N 1.648 121.566 119.950 -0.054 0.000 2.953 212 F HA -0.286 4.241 4.527 -0.001 0.000 0.292 212 F C 1.014 176.795 175.800 -0.033 0.000 0.747 212 F CA 1.186 59.153 58.000 -0.055 0.000 1.222 212 F CB -1.697 37.259 39.000 -0.072 0.000 1.457 212 F HN 0.517 nan 8.300 nan 0.000 0.383 213 T N -3.846 110.705 114.554 -0.005 0.000 3.170 213 T HA 0.222 4.571 4.350 -0.001 0.000 0.288 213 T C 0.428 175.101 174.700 -0.044 0.000 0.992 213 T CA 0.468 62.562 62.100 -0.011 0.000 0.909 213 T CB 0.063 68.950 68.868 0.033 0.000 1.133 213 T HN 0.110 nan 8.240 nan 0.000 0.530 214 T N 3.327 117.831 114.554 -0.083 0.000 2.751 214 T HA 0.063 4.413 4.350 -0.001 0.000 0.279 214 T C 1.424 176.082 174.700 -0.070 0.000 0.941 214 T CA -0.010 62.050 62.100 -0.067 0.000 1.192 214 T CB 1.105 69.927 68.868 -0.077 0.000 0.883 214 T HN 0.497 nan 8.240 nan 0.000 0.534 215 Q N 3.288 123.067 119.800 -0.035 0.000 2.047 215 Q HA -0.276 4.063 4.340 -0.001 0.000 0.211 215 Q C 2.266 178.249 176.000 -0.028 0.000 1.005 215 Q CA 2.252 58.040 55.803 -0.024 0.000 0.866 215 Q CB 0.011 28.745 28.738 -0.005 0.000 0.938 215 Q HN 0.853 nan 8.270 nan 0.000 0.414 216 E N -0.687 119.499 120.200 -0.023 0.000 2.106 216 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 216 E C 1.962 178.543 176.600 -0.032 0.000 0.984 216 E CA 1.661 58.052 56.400 -0.015 0.000 0.806 216 E CB -0.662 29.038 29.700 0.001 0.000 0.750 216 E HN 0.332 nan 8.360 nan 0.000 0.458 217 T N 2.338 116.855 114.554 -0.061 0.000 2.643 217 T HA -0.090 4.260 4.350 -0.001 0.000 0.264 217 T C 2.007 176.627 174.700 -0.133 0.000 1.045 217 T CA 1.410 63.451 62.100 -0.098 0.000 1.155 217 T CB -0.140 68.641 68.868 -0.143 0.000 0.863 217 T HN 0.075 nan 8.240 nan 0.000 0.420 218 I N 1.733 122.196 120.570 -0.179 0.000 2.264 218 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 218 I C 2.600 178.695 176.117 -0.037 0.000 1.111 218 I CA 1.527 62.723 61.300 -0.173 0.000 1.382 218 I CB -1.799 36.101 38.000 -0.166 0.000 1.060 218 I HN 0.301 nan 8.210 nan 0.000 0.418 219 T N 1.255 115.794 114.554 -0.024 0.000 2.708 219 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 219 T C 1.778 176.487 174.700 0.015 0.000 1.037 219 T CA 1.357 63.461 62.100 0.007 0.000 1.146 219 T CB -0.241 68.630 68.868 0.005 0.000 0.865 219 T HN 0.298 nan 8.240 nan 0.000 0.435 220 N N 1.379 120.080 118.700 0.001 0.000 2.104 220 N HA -0.057 4.683 4.740 -0.001 0.000 0.190 220 N C 2.166 177.694 175.510 0.031 0.000 1.024 220 N CA 1.386 54.439 53.050 0.006 0.000 0.853 220 N CB -0.505 37.977 38.487 -0.009 0.000 1.008 220 N HN 0.420 nan 8.380 nan 0.000 0.424 221 A N 1.315 124.157 122.820 0.037 0.000 1.940 221 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 221 A C 2.098 179.833 177.584 0.252 0.000 1.176 221 A CA 1.423 53.538 52.037 0.130 0.000 0.631 221 A CB -0.452 18.523 19.000 -0.042 0.000 0.814 221 A HN 0.362 nan 8.150 nan 0.000 0.446 222 E N -1.138 119.178 120.200 0.193 0.000 2.107 222 E HA -0.099 4.251 4.350 -0.001 0.000 0.191 222 E C 1.993 178.610 176.600 0.028 0.000 0.982 222 E CA 1.381 57.834 56.400 0.089 0.000 0.809 222 E CB -0.228 29.507 29.700 0.058 0.000 0.756 222 E HN 0.559 nan 8.360 nan 0.000 0.459 223 T N 0.737 115.316 114.554 0.041 0.000 2.821 223 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 223 T C 1.909 176.654 174.700 0.074 0.000 1.046 223 T CA 1.105 63.231 62.100 0.044 0.000 1.139 223 T CB -0.121 68.762 68.868 0.025 0.000 0.871 223 T HN 0.231 nan 8.240 nan 0.000 0.454 224 A N 1.603 124.445 122.820 0.036 0.000 1.873 224 A HA -0.072 4.247 4.320 -0.001 0.000 0.215 224 A C 2.199 179.888 177.584 0.174 0.000 1.186 224 A CA 1.907 53.936 52.037 -0.013 0.000 0.616 224 A CB -0.515 18.301 19.000 -0.307 0.000 0.823 224 A HN 0.484 nan 8.150 nan 0.000 0.442 225 K N -0.218 120.215 120.400 0.054 0.000 2.009 225 K HA -0.238 4.082 4.320 -0.001 0.000 0.210 225 K C 1.485 178.121 176.600 0.059 0.000 1.049 225 K CA 2.023 58.255 56.287 -0.093 0.000 0.929 225 K CB -0.351 31.806 32.500 -0.572 0.000 0.714 225 K HN 0.363 nan 8.250 nan 0.000 0.440 226 D N -0.310 120.100 120.400 0.017 0.000 2.158 226 D HA -0.202 4.438 4.640 -0.001 0.000 0.197 226 D C 1.359 177.726 176.300 0.111 0.000 0.995 226 D CA 1.395 55.409 54.000 0.023 0.000 0.846 226 D CB -0.268 40.536 40.800 0.008 0.000 0.941 226 D HN 0.511 nan 8.370 nan 0.000 0.456 227 W N 0.219 121.523 121.300 0.006 0.000 2.388 227 W HA -0.163 4.497 4.660 -0.001 0.000 0.294 227 W C 1.838 178.397 176.519 0.067 0.000 1.212 227 W CA 0.619 57.983 57.345 0.032 0.000 1.271 227 W CB -0.415 29.074 29.460 0.050 0.000 1.126 227 W HN -0.021 nan 8.180 nan 0.000 0.535 228 F N 0.654 120.618 119.950 0.024 0.000 2.146 228 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 228 F C 1.739 177.344 175.800 -0.325 0.000 1.096 228 F CA 1.454 59.304 58.000 -0.250 0.000 1.275 228 F CB -0.690 38.395 39.000 0.142 0.000 1.008 228 F HN -0.187 nan 8.300 nan 0.000 0.480 229 L N -0.028 121.049 121.223 -0.243 0.000 2.551 229 L HA -0.063 4.277 4.340 -0.001 0.000 0.228 229 L C 1.835 178.503 176.870 -0.336 0.000 1.153 229 L CA 0.832 55.469 54.840 -0.338 0.000 0.851 229 L CB -1.187 40.778 42.059 -0.157 0.000 0.959 229 L HN 0.205 nan 8.230 nan 0.000 0.451 230 L N -1.547 119.480 121.223 -0.327 0.000 2.313 230 L HA -0.067 4.272 4.340 -0.001 0.000 0.214 230 L C 2.401 179.079 176.870 -0.320 0.000 1.119 230 L CA 1.518 56.198 54.840 -0.267 0.000 0.809 230 L CB -0.390 41.538 42.059 -0.219 0.000 0.933 230 L HN 0.466 nan 8.230 nan 0.000 0.449 231 S N -2.179 113.239 115.700 -0.470 0.000 2.655 231 S HA 0.159 4.628 4.470 -0.001 0.000 0.231 231 S C 2.073 176.399 174.600 -0.457 0.000 1.044 231 S CA 0.327 58.283 58.200 -0.407 0.000 0.910 231 S CB -0.550 62.400 63.200 -0.416 0.000 0.833 231 S HN 0.162 nan 8.310 nan 0.000 0.581 232 A N 3.109 125.401 122.820 -0.880 0.000 1.940 232 A HA -0.055 4.265 4.320 -0.001 0.000 0.219 232 A C 1.693 178.895 177.584 -0.637 0.000 1.176 232 A CA 2.374 53.681 52.037 -1.217 0.000 0.631 232 A CB -0.840 16.805 19.000 -2.258 0.000 0.814 232 A HN 0.788 nan 8.150 nan 0.000 0.446 233 K N -1.863 118.241 120.400 -0.493 0.000 3.599 233 K HA -0.288 4.032 4.320 -0.001 0.000 0.317 233 K C -0.021 176.458 176.600 -0.202 0.000 0.781 233 K CA 1.763 57.882 56.287 -0.280 0.000 1.375 233 K CB -2.063 30.323 32.500 -0.189 0.000 1.412 233 K HN 0.564 nan 8.250 nan 0.000 0.455 234 D N 2.316 122.599 120.400 -0.195 0.000 2.295 234 D HA 0.209 4.849 4.640 -0.001 0.000 0.248 234 D C -1.682 174.574 176.300 -0.075 0.000 1.154 234 D CA -2.462 51.476 54.000 -0.103 0.000 0.857 234 D CB 1.482 42.250 40.800 -0.054 0.000 1.117 234 D HN -0.088 nan 8.370 nan 0.000 0.468 235 P HA -0.144 nan 4.420 nan 0.000 0.218 235 P C 1.106 178.407 177.300 0.002 0.000 1.146 235 P CA 1.078 64.150 63.100 -0.046 0.000 0.813 235 P CB 0.106 31.767 31.700 -0.065 0.000 0.778 236 S N -2.382 113.326 115.700 0.014 0.000 2.474 236 S HA -0.089 4.380 4.470 -0.001 0.000 0.235 236 S C 1.724 176.388 174.600 0.106 0.000 0.997 236 S CA 1.376 59.604 58.200 0.046 0.000 0.949 236 S CB -1.676 61.544 63.200 0.034 0.000 0.766 236 S HN 0.134 nan 8.310 nan 0.000 0.517 237 T N 2.309 116.941 114.554 0.130 0.000 2.951 237 T HA 0.024 4.374 4.350 -0.001 0.000 0.268 237 T C 1.839 176.782 174.700 0.405 0.000 1.073 237 T CA 0.914 63.169 62.100 0.259 0.000 1.134 237 T CB -0.504 68.449 68.868 0.140 0.000 0.884 237 T HN 0.284 nan 8.240 nan 0.000 0.479 238 V N 2.069 122.171 119.914 0.314 0.000 2.317 238 V HA -0.296 3.823 4.120 -0.001 0.000 0.251 238 V C 2.871 179.200 176.094 0.391 0.000 1.065 238 V CA 1.905 64.375 62.300 0.284 0.000 1.049 238 V CB -1.211 30.623 31.823 0.019 0.000 0.651 238 V HN 0.566 nan 8.190 nan 0.000 0.450 239 A N -0.889 122.105 122.820 0.291 0.000 2.076 239 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 239 A C 2.185 179.995 177.584 0.378 0.000 1.160 239 A CA 1.781 53.994 52.037 0.294 0.000 0.653 239 A CB -0.368 18.740 19.000 0.180 0.000 0.801 239 A HN 0.607 nan 8.150 nan 0.000 0.455 240 K N -1.870 118.765 120.400 0.392 0.000 2.393 240 K HA 0.074 4.393 4.320 -0.001 0.000 0.193 240 K C 0.450 177.285 176.600 0.391 0.000 1.026 240 K CA 0.652 57.164 56.287 0.375 0.000 1.064 240 K CB 0.103 32.733 32.500 0.216 0.000 0.833 240 K HN 0.661 nan 8.250 nan 0.000 0.521 241 H N -1.599 117.685 119.070 0.355 0.000 3.058 241 H HA 0.260 4.816 4.556 -0.001 0.000 0.266 241 H C -0.958 174.298 175.328 -0.121 0.000 1.135 241 H CA -0.106 55.989 56.048 0.079 0.000 1.174 241 H CB 0.526 30.040 29.762 -0.412 0.000 1.581 241 H HN -0.102 nan 8.280 nan 0.000 0.553 242 F N 0.986 121.111 119.950 0.291 0.000 2.561 242 F HA 0.454 4.981 4.527 -0.000 0.000 0.313 242 F C -0.318 175.603 175.800 0.202 0.000 1.126 242 F CA -1.299 56.861 58.000 0.268 0.000 0.918 242 F CB 1.901 41.089 39.000 0.314 0.000 1.199 242 F HN -0.177 nan 8.300 nan 0.000 0.444 243 V N 0.008 120.072 119.914 0.250 0.000 3.155 243 V HA 1.043 5.162 4.120 -0.001 0.000 0.313 243 V C -0.988 175.191 176.094 0.142 0.000 1.162 243 V CA -1.215 61.162 62.300 0.127 0.000 1.048 243 V CB 1.609 33.394 31.823 -0.063 0.000 1.092 243 V HN 0.983 nan 8.190 nan 0.000 0.447 244 A N 1.605 124.493 122.820 0.113 0.000 2.449 244 A HA 0.841 5.161 4.320 -0.001 0.000 0.302 244 A C -0.987 176.710 177.584 0.188 0.000 1.048 244 A CA -0.723 51.404 52.037 0.151 0.000 0.708 244 A CB 1.580 20.584 19.000 0.006 0.000 1.274 244 A HN 1.048 nan 8.150 nan 0.000 0.410 245 L N 2.286 123.645 121.223 0.227 0.000 2.287 245 L HA 0.642 4.981 4.340 -0.001 0.000 0.280 245 L C 0.311 177.398 176.870 0.361 0.000 1.055 245 L CA -0.120 54.882 54.840 0.269 0.000 0.863 245 L CB 0.358 42.519 42.059 0.170 0.000 1.245 245 L HN 0.694 nan 8.230 nan 0.000 0.432 246 S N 0.497 116.302 115.700 0.174 0.000 2.661 246 S HA 0.518 4.987 4.470 -0.001 0.000 0.268 246 S C 0.354 174.810 174.600 -0.241 0.000 1.162 246 S CA 0.253 58.450 58.200 -0.005 0.000 0.817 246 S CB 1.792 65.043 63.200 0.086 0.000 1.141 246 S HN 0.615 nan 8.310 nan 0.000 0.477 247 T N -0.903 113.478 114.554 -0.288 0.000 3.004 247 T HA 0.325 4.675 4.350 -0.001 0.000 0.266 247 T C 0.244 174.829 174.700 -0.192 0.000 0.986 247 T CA -0.138 61.788 62.100 -0.290 0.000 0.902 247 T CB -0.315 68.337 68.868 -0.360 0.000 1.118 247 T HN 0.372 nan 8.240 nan 0.000 0.522 248 N N 3.089 121.697 118.700 -0.154 0.000 2.968 248 N HA 0.093 4.833 4.740 -0.001 0.000 0.271 248 N C 1.436 176.842 175.510 -0.173 0.000 1.174 248 N CA 0.369 53.350 53.050 -0.115 0.000 1.096 248 N CB 0.813 39.285 38.487 -0.025 0.000 1.403 248 N HN 0.448 nan 8.380 nan 0.000 0.522 249 T N 0.989 115.449 114.554 -0.157 0.000 2.653 249 T HA -0.236 4.114 4.350 -0.001 0.000 0.268 249 T C 1.711 176.327 174.700 -0.140 0.000 1.035 249 T CA 1.989 63.992 62.100 -0.161 0.000 1.154 249 T CB -0.056 68.741 68.868 -0.119 0.000 0.862 249 T HN 0.399 nan 8.240 nan 0.000 0.441 250 A N 1.813 124.578 122.820 -0.091 0.000 1.865 250 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 250 A C 2.482 180.034 177.584 -0.054 0.000 1.191 250 A CA 1.798 53.800 52.037 -0.058 0.000 0.623 250 A CB -0.590 18.392 19.000 -0.030 0.000 0.826 250 A HN 0.496 nan 8.150 nan 0.000 0.444 251 K N -0.245 120.126 120.400 -0.049 0.000 2.209 251 K HA -0.034 4.286 4.320 -0.001 0.000 0.204 251 K C 1.974 178.522 176.600 -0.086 0.000 1.048 251 K CA 1.172 57.472 56.287 0.021 0.000 0.940 251 K CB -0.650 31.933 32.500 0.138 0.000 0.729 251 K HN 0.383 nan 8.250 nan 0.000 0.451 252 V N 1.691 121.369 119.914 -0.393 0.000 2.307 252 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 252 V C 2.545 178.527 176.094 -0.186 0.000 1.045 252 V CA 1.878 63.800 62.300 -0.630 0.000 1.024 252 V CB -0.398 31.017 31.823 -0.680 0.000 0.651 252 V HN 0.365 nan 8.190 nan 0.000 0.449 253 K N 0.566 120.897 120.400 -0.114 0.000 2.097 253 K HA -0.231 4.089 4.320 -0.001 0.000 0.205 253 K C 2.139 178.749 176.600 0.016 0.000 1.050 253 K CA 1.913 58.179 56.287 -0.036 0.000 0.938 253 K CB -0.224 32.250 32.500 -0.043 0.000 0.718 253 K HN 0.541 nan 8.250 nan 0.000 0.442 254 E N -0.372 119.844 120.200 0.027 0.000 2.204 254 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 254 E C 1.567 178.219 176.600 0.086 0.000 0.990 254 E CA 0.869 57.298 56.400 0.048 0.000 0.821 254 E CB -0.136 29.597 29.700 0.055 0.000 0.750 254 E HN 0.470 nan 8.360 nan 0.000 0.477 255 F N -0.418 119.524 119.950 -0.014 0.000 2.456 255 F HA 0.136 4.663 4.527 -0.001 0.000 0.298 255 F C 1.395 177.158 175.800 -0.061 0.000 1.104 255 F CA 1.497 59.496 58.000 -0.001 0.000 1.435 255 F CB 0.570 39.637 39.000 0.112 0.000 1.078 255 F HN 0.154 nan 8.300 nan 0.000 0.546 256 G N 0.865 109.719 108.800 0.090 0.000 2.184 256 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.206 256 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.206 256 G C 0.208 175.193 174.900 0.143 0.000 0.995 256 G CA -0.031 45.088 45.100 0.032 0.000 0.651 256 G HN 0.282 nan 8.290 nan 0.000 0.511 257 I N 1.633 122.333 120.570 0.216 0.000 2.472 257 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 257 I C 0.164 176.326 176.117 0.074 0.000 1.016 257 I CA -0.618 60.791 61.300 0.180 0.000 1.348 257 I CB 1.055 39.137 38.000 0.136 0.000 1.417 257 I HN 0.054 nan 8.210 nan 0.000 0.521 258 D N 8.454 128.907 120.400 0.088 0.000 2.339 258 D HA 0.106 4.746 4.640 -0.001 0.000 0.256 258 D C -1.720 174.563 176.300 -0.028 0.000 1.214 258 D CA -1.990 52.033 54.000 0.038 0.000 0.877 258 D CB 1.543 42.389 40.800 0.076 0.000 1.111 258 D HN 0.179 nan 8.370 nan 0.000 0.478 259 P HA -0.159 nan 4.420 nan 0.000 0.220 259 P C 1.081 178.293 177.300 -0.146 0.000 1.144 259 P CA 0.925 63.956 63.100 -0.115 0.000 0.800 259 P CB 0.290 31.934 31.700 -0.094 0.000 0.772 260 Q N -1.157 118.577 119.800 -0.111 0.000 2.364 260 Q HA -0.021 4.319 4.340 -0.001 0.000 0.207 260 Q C 0.429 176.266 176.000 -0.271 0.000 0.970 260 Q CA 0.977 56.693 55.803 -0.145 0.000 0.888 260 Q CB -0.512 28.189 28.738 -0.063 0.000 0.951 260 Q HN 0.424 nan 8.270 nan 0.000 0.469 261 N N -0.015 118.539 118.700 -0.243 0.000 2.458 261 N HA 0.135 4.874 4.740 -0.001 0.000 0.274 261 N C -0.445 174.832 175.510 -0.389 0.000 1.242 261 N CA 0.028 52.839 53.050 -0.399 0.000 0.904 261 N CB 0.452 38.866 38.487 -0.122 0.000 1.206 261 N HN 0.196 nan 8.380 nan 0.000 0.510 262 M N 0.990 120.327 119.600 -0.439 0.000 2.047 262 M HA 0.377 4.857 4.480 -0.001 0.000 0.342 262 M C -1.446 174.642 176.300 -0.353 0.000 1.058 262 M CA -0.612 54.523 55.300 -0.274 0.000 0.991 262 M CB 0.380 32.839 32.600 -0.235 0.000 1.474 262 M HN -0.149 nan 8.290 nan 0.000 0.419 263 F N 3.401 123.279 119.950 -0.120 0.000 2.411 263 F HA 0.372 4.899 4.527 -0.000 0.000 0.355 263 F C 0.361 176.125 175.800 -0.060 0.000 1.117 263 F CA -0.412 57.538 58.000 -0.083 0.000 1.139 263 F CB 0.781 39.734 39.000 -0.080 0.000 1.120 263 F HN 0.521 nan 8.300 nan 0.000 0.493 264 E N 3.581 123.772 120.200 -0.015 0.000 2.250 264 E HA 0.651 5.000 4.350 -0.001 0.000 0.269 264 E C -0.961 175.330 176.600 -0.515 0.000 1.018 264 E CA -0.709 55.531 56.400 -0.266 0.000 0.873 264 E CB 1.733 31.199 29.700 -0.390 0.000 1.134 264 E HN 0.513 nan 8.360 nan 0.000 0.403 265 F N -1.975 117.357 119.950 -1.030 0.000 2.715 265 F HA 0.646 5.173 4.527 -0.000 0.000 0.318 265 F C -1.256 173.735 175.800 -1.349 0.000 1.141 265 F CA -1.169 55.987 58.000 -1.407 0.000 0.950 265 F CB 1.145 39.840 39.000 -0.507 0.000 1.374 265 F HN 0.340 nan 8.300 nan 0.000 0.477 266 W N 0.493 121.553 121.300 -0.400 0.000 2.804 266 W HA 0.273 4.932 4.660 -0.001 0.000 0.352 266 W C 0.046 176.231 176.519 -0.557 0.000 1.153 266 W CA -0.357 56.543 57.345 -0.742 0.000 1.119 266 W CB 0.862 29.390 29.460 -1.554 0.000 1.448 266 W HN 0.538 nan 8.180 nan 0.000 0.600 267 D N 0.400 120.654 120.400 -0.243 0.000 2.182 267 D HA -0.150 4.490 4.640 -0.001 0.000 0.201 267 D C 1.957 178.300 176.300 0.073 0.000 0.986 267 D CA 1.565 55.532 54.000 -0.054 0.000 0.847 267 D CB -0.169 40.654 40.800 0.039 0.000 0.942 267 D HN 0.442 nan 8.370 nan 0.000 0.467 268 W N 0.492 121.925 121.300 0.222 0.000 3.180 268 W HA 0.229 4.888 4.660 -0.001 0.000 0.254 268 W C -0.378 176.258 176.519 0.195 0.000 1.318 268 W CA -0.214 57.217 57.345 0.143 0.000 1.608 268 W CB -0.457 29.035 29.460 0.053 0.000 1.124 268 W HN -0.289 nan 8.180 nan 0.000 0.694 269 V N 2.661 122.768 119.914 0.321 0.000 2.318 269 V HA 0.431 4.551 4.120 -0.001 0.000 0.271 269 V C 0.995 177.308 176.094 0.365 0.000 1.030 269 V CA -0.594 61.954 62.300 0.413 0.000 0.844 269 V CB 0.323 32.391 31.823 0.409 0.000 1.015 269 V HN 0.132 nan 8.190 nan 0.000 0.460 270 G N 3.283 112.334 108.800 0.418 0.000 2.483 270 G HA2 0.389 4.348 3.960 -0.001 0.000 0.248 270 G HA3 0.389 4.348 3.960 -0.001 0.000 0.248 270 G C 1.124 176.190 174.900 0.277 0.000 1.248 270 G CA 0.197 45.532 45.100 0.392 0.000 0.838 270 G HN 0.864 nan 8.290 nan 0.000 0.566 271 G N 1.624 110.519 108.800 0.157 0.000 2.476 271 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 271 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 271 G C 1.658 176.531 174.900 -0.045 0.000 1.164 271 G CA 0.873 46.001 45.100 0.046 0.000 0.768 271 G HN 0.774 nan 8.290 nan 0.000 0.560 272 R N -0.761 119.658 120.500 -0.135 0.000 2.339 272 R HA 0.120 4.459 4.340 -0.001 0.000 0.199 272 R C 0.267 176.241 176.300 -0.544 0.000 1.018 272 R CA 0.570 56.425 56.100 -0.407 0.000 1.036 272 R CB -0.318 29.655 30.300 -0.545 0.000 0.899 272 R HN 0.493 nan 8.270 nan 0.000 0.473 273 Y N 0.313 120.637 120.300 0.039 0.000 2.721 273 Y HA 0.182 4.731 4.550 -0.001 0.000 0.251 273 Y C 1.262 177.309 175.900 0.246 0.000 1.136 273 Y CA -0.406 57.755 58.100 0.102 0.000 1.142 273 Y CB 1.202 39.555 38.460 -0.179 0.000 1.212 273 Y HN 0.170 nan 8.280 nan 0.000 0.565 274 S N -0.608 115.194 115.700 0.170 0.000 2.517 274 S HA -0.053 4.416 4.470 -0.001 0.000 0.214 274 S C 1.717 176.281 174.600 -0.061 0.000 0.991 274 S CA 0.252 58.496 58.200 0.073 0.000 0.906 274 S CB -0.490 62.642 63.200 -0.112 0.000 0.789 274 S HN 0.477 nan 8.310 nan 0.000 0.513 275 L N -1.067 120.005 121.223 -0.252 0.000 2.261 275 L HA 0.204 4.544 4.340 -0.001 0.000 0.216 275 L C 1.837 178.552 176.870 -0.258 0.000 1.114 275 L CA 1.045 55.660 54.840 -0.376 0.000 0.777 275 L CB -1.593 40.105 42.059 -0.602 0.000 0.910 275 L HN 0.378 nan 8.230 nan 0.000 0.440 276 W N 0.817 122.188 121.300 0.120 0.000 2.937 276 W HA 0.223 4.882 4.660 -0.001 0.000 0.245 276 W C 1.751 178.432 176.519 0.271 0.000 1.306 276 W CA 0.317 57.751 57.345 0.148 0.000 1.470 276 W CB -0.777 28.751 29.460 0.114 0.000 1.132 276 W HN 0.381 nan 8.180 nan 0.000 0.675 277 S N 0.182 116.108 115.700 0.376 0.000 2.623 277 S HA 0.678 5.147 4.470 -0.001 0.000 0.287 277 S C 1.640 176.344 174.600 0.174 0.000 1.123 277 S CA -0.120 58.275 58.200 0.325 0.000 1.016 277 S CB 0.531 63.861 63.200 0.216 0.000 1.233 277 S HN 0.016 nan 8.310 nan 0.000 0.512 278 A N 0.375 123.254 122.820 0.099 0.000 2.042 278 A HA -0.064 4.256 4.320 -0.001 0.000 0.222 278 A C 2.038 179.538 177.584 -0.140 0.000 1.167 278 A CA 1.513 53.557 52.037 0.012 0.000 0.649 278 A CB -1.238 17.827 19.000 0.108 0.000 0.809 278 A HN 0.726 nan 8.150 nan 0.000 0.457 279 I N -0.199 120.216 120.570 -0.257 0.000 2.502 279 I HA -0.209 3.961 4.170 -0.001 0.000 0.258 279 I C 2.189 178.208 176.117 -0.165 0.000 1.172 279 I CA 1.527 62.660 61.300 -0.278 0.000 1.430 279 I CB -1.585 36.191 38.000 -0.373 0.000 1.086 279 I HN 0.391 nan 8.210 nan 0.000 0.440 280 G N 0.187 108.916 108.800 -0.118 0.000 3.314 280 G HA2 0.069 4.029 3.960 -0.001 0.000 0.238 280 G HA3 0.069 4.029 3.960 -0.001 0.000 0.238 280 G C 1.573 176.300 174.900 -0.288 0.000 1.184 280 G CA -0.327 44.705 45.100 -0.113 0.000 0.806 280 G HN 0.232 nan 8.290 nan 0.000 0.536 281 L N 1.281 122.333 121.223 -0.284 0.000 2.051 281 L HA -0.212 4.128 4.340 -0.001 0.000 0.214 281 L C 3.048 179.781 176.870 -0.229 0.000 1.076 281 L CA 2.303 56.946 54.840 -0.328 0.000 0.758 281 L CB -0.302 41.535 42.059 -0.370 0.000 0.890 281 L HN 0.473 nan 8.230 nan 0.000 0.433 282 S N -0.680 114.932 115.700 -0.147 0.000 2.402 282 S HA -0.149 4.320 4.470 -0.001 0.000 0.229 282 S C 1.841 176.432 174.600 -0.015 0.000 1.021 282 S CA 0.953 59.101 58.200 -0.087 0.000 0.974 282 S CB -0.582 62.571 63.200 -0.078 0.000 0.800 282 S HN 0.451 nan 8.310 nan 0.000 0.484 283 I N 2.455 123.011 120.570 -0.023 0.000 2.113 283 I HA -0.152 4.018 4.170 -0.001 0.000 0.238 283 I C 3.113 179.241 176.117 0.019 0.000 1.070 283 I CA 1.233 62.560 61.300 0.045 0.000 1.332 283 I CB -0.783 37.273 38.000 0.093 0.000 1.044 283 I HN 0.392 nan 8.210 nan 0.000 0.402 284 A N 0.851 123.555 122.820 -0.194 0.000 1.940 284 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 284 A C 2.322 179.890 177.584 -0.027 0.000 1.176 284 A CA 1.576 53.508 52.037 -0.174 0.000 0.631 284 A CB -0.941 17.805 19.000 -0.422 0.000 0.814 284 A HN 0.398 nan 8.150 nan 0.000 0.446 285 L N -1.841 119.347 121.223 -0.060 0.000 2.046 285 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 285 L C 2.708 179.591 176.870 0.021 0.000 1.077 285 L CA 1.708 56.517 54.840 -0.052 0.000 0.747 285 L CB -0.568 41.431 42.059 -0.099 0.000 0.896 285 L HN 0.596 nan 8.230 nan 0.000 0.432 286 H N -0.558 118.487 119.070 -0.041 0.000 2.363 286 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 286 H C 1.684 177.021 175.328 0.015 0.000 1.074 286 H CA 1.964 58.005 56.048 -0.011 0.000 1.354 286 H CB 0.562 30.333 29.762 0.014 0.000 1.397 286 H HN 0.293 nan 8.280 nan 0.000 0.516 287 V N -2.554 117.394 119.914 0.057 0.000 3.427 287 V HA 0.465 4.584 4.120 -0.001 0.000 0.305 287 V C 0.669 176.795 176.094 0.054 0.000 1.412 287 V CA 0.274 62.593 62.300 0.031 0.000 1.086 287 V CB 0.192 32.072 31.823 0.095 0.000 0.964 287 V HN 0.574 nan 8.190 nan 0.000 0.439 288 G N 0.069 108.904 108.800 0.059 0.000 2.733 288 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.686 288 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.686 288 G C -0.360 174.646 174.900 0.176 0.000 1.373 288 G CA 0.062 45.223 45.100 0.102 0.000 0.838 288 G HN 0.308 nan 8.290 nan 0.000 0.588 289 F N 0.437 120.425 119.950 0.064 0.000 2.259 289 F HA 0.039 4.565 4.527 -0.001 0.000 0.298 289 F C 2.459 178.361 175.800 0.171 0.000 1.088 289 F CA 2.055 60.135 58.000 0.134 0.000 1.358 289 F CB 0.092 39.151 39.000 0.098 0.000 1.040 289 F HN 0.584 nan 8.300 nan 0.000 0.505 290 D N -0.130 120.392 120.400 0.205 0.000 2.097 290 D HA -0.213 4.426 4.640 -0.001 0.000 0.195 290 D C 1.684 178.001 176.300 0.028 0.000 0.989 290 D CA 1.687 55.755 54.000 0.114 0.000 0.827 290 D CB -0.481 40.381 40.800 0.104 0.000 0.966 290 D HN 0.428 nan 8.370 nan 0.000 0.456 291 N N -0.061 118.656 118.700 0.027 0.000 2.188 291 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 291 N C 1.697 177.169 175.510 -0.064 0.000 1.018 291 N CA 0.436 53.462 53.050 -0.039 0.000 0.858 291 N CB -0.202 38.265 38.487 -0.033 0.000 0.989 291 N HN 0.062 nan 8.380 nan 0.000 0.426 292 F N 2.154 121.988 119.950 -0.193 0.000 2.171 292 F HA -0.098 4.429 4.527 -0.001 0.000 0.300 292 F C 2.007 177.635 175.800 -0.286 0.000 1.090 292 F CA 1.364 59.200 58.000 -0.273 0.000 1.293 292 F CB -0.014 38.736 39.000 -0.416 0.000 1.013 292 F HN 0.037 nan 8.300 nan 0.000 0.486 293 E N -0.566 119.448 120.200 -0.310 0.000 2.152 293 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 293 E C 2.173 178.666 176.600 -0.178 0.000 0.983 293 E CA 0.758 57.000 56.400 -0.263 0.000 0.818 293 E CB -0.118 29.534 29.700 -0.081 0.000 0.758 293 E HN 0.479 nan 8.360 nan 0.000 0.467 294 Q N 0.466 120.188 119.800 -0.129 0.000 2.084 294 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 294 Q C 2.391 178.320 176.000 -0.119 0.000 0.978 294 Q CA 0.793 56.561 55.803 -0.059 0.000 0.844 294 Q CB -0.344 28.360 28.738 -0.057 0.000 0.898 294 Q HN 0.261 nan 8.270 nan 0.000 0.426 295 L N 0.692 121.788 121.223 -0.213 0.000 2.012 295 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 295 L C 2.152 178.928 176.870 -0.157 0.000 1.073 295 L CA 1.567 56.282 54.840 -0.209 0.000 0.748 295 L CB -0.536 41.368 42.059 -0.260 0.000 0.891 295 L HN 0.142 nan 8.230 nan 0.000 0.431 296 L N -1.450 119.623 121.223 -0.249 0.000 2.141 296 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 296 L C 2.421 179.201 176.870 -0.151 0.000 1.094 296 L CA 1.021 55.767 54.840 -0.156 0.000 0.763 296 L CB -0.837 41.095 42.059 -0.211 0.000 0.908 296 L HN 0.205 nan 8.230 nan 0.000 0.437 297 S N 0.507 116.122 115.700 -0.142 0.000 2.368 297 S HA -0.086 4.384 4.470 -0.001 0.000 0.224 297 S C 2.150 176.557 174.600 -0.322 0.000 1.029 297 S CA 1.161 59.340 58.200 -0.034 0.000 0.988 297 S CB -0.609 62.678 63.200 0.147 0.000 0.838 297 S HN 0.583 nan 8.310 nan 0.000 0.462 298 G N 1.708 109.919 108.800 -0.981 0.000 2.491 298 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.218 298 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.218 298 G C 1.591 176.159 174.900 -0.554 0.000 1.180 298 G CA 1.052 45.194 45.100 -1.596 0.000 0.774 298 G HN 0.585 nan 8.290 nan 0.000 0.562 299 A N 0.243 122.856 122.820 -0.345 0.000 1.933 299 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 299 A C 2.117 179.618 177.584 -0.139 0.000 1.175 299 A CA 2.183 54.036 52.037 -0.307 0.000 0.628 299 A CB -0.766 17.775 19.000 -0.766 0.000 0.814 299 A HN 0.571 nan 8.150 nan 0.000 0.444 300 H N -2.329 116.643 119.070 -0.165 0.000 2.353 300 H HA -0.194 4.362 4.556 -0.001 0.000 0.300 300 H C 1.762 177.129 175.328 0.065 0.000 1.090 300 H CA 2.081 58.106 56.048 -0.038 0.000 1.327 300 H CB -0.466 29.284 29.762 -0.020 0.000 1.383 300 H HN 0.679 nan 8.280 nan 0.000 0.508 301 W N 0.213 121.445 121.300 -0.114 0.000 2.335 301 W HA -0.290 4.370 4.660 -0.000 0.000 0.311 301 W C 2.380 178.878 176.519 -0.036 0.000 1.213 301 W CA 1.968 59.281 57.345 -0.053 0.000 1.274 301 W CB -0.290 29.243 29.460 0.121 0.000 1.148 301 W HN 0.308 nan 8.180 nan 0.000 0.498 302 M N 1.026 120.866 119.600 0.399 0.000 2.159 302 M HA -0.193 4.286 4.480 -0.001 0.000 0.263 302 M C 1.408 177.860 176.300 0.254 0.000 1.063 302 M CA 2.096 57.605 55.300 0.349 0.000 1.110 302 M CB -0.883 31.850 32.600 0.222 0.000 1.374 302 M HN -0.104 nan 8.290 nan 0.000 0.411 303 D N -0.208 120.305 120.400 0.187 0.000 2.104 303 D HA -0.193 4.446 4.640 -0.001 0.000 0.194 303 D C 2.027 178.330 176.300 0.006 0.000 0.994 303 D CA 1.439 55.643 54.000 0.340 0.000 0.830 303 D CB -0.386 40.609 40.800 0.325 0.000 0.959 303 D HN 0.562 nan 8.370 nan 0.000 0.452 304 Q N -0.404 119.232 119.800 -0.275 0.000 2.084 304 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 304 Q C 2.206 177.973 176.000 -0.387 0.000 0.978 304 Q CA 0.898 56.440 55.803 -0.436 0.000 0.844 304 Q CB -0.322 28.083 28.738 -0.555 0.000 0.898 304 Q HN 0.566 nan 8.270 nan 0.000 0.426 305 H N 0.234 119.023 119.070 -0.469 0.000 2.319 305 H HA -0.185 4.370 4.556 -0.000 0.000 0.299 305 H C 1.943 177.208 175.328 -0.106 0.000 1.092 305 H CA 1.557 57.381 56.048 -0.374 0.000 1.302 305 H CB -0.169 29.386 29.762 -0.345 0.000 1.373 305 H HN 0.221 nan 8.280 nan 0.000 0.497 306 F N 1.913 121.757 119.950 -0.176 0.000 2.171 306 F HA -0.093 4.433 4.527 -0.001 0.000 0.300 306 F C 2.826 178.432 175.800 -0.323 0.000 1.090 306 F CA 1.596 59.490 58.000 -0.176 0.000 1.293 306 F CB -0.568 38.431 39.000 -0.002 0.000 1.013 306 F HN 0.054 nan 8.300 nan 0.000 0.486 307 R N -0.563 119.602 120.500 -0.559 0.000 2.119 307 R HA -0.051 4.288 4.340 -0.001 0.000 0.222 307 R C 1.892 177.867 176.300 -0.541 0.000 1.088 307 R CA 1.688 57.323 56.100 -0.776 0.000 0.984 307 R CB -0.241 29.469 30.300 -0.983 0.000 0.884 307 R HN 0.436 nan 8.270 nan 0.000 0.447 308 T N -3.631 110.659 114.554 -0.439 0.000 3.022 308 T HA 0.165 4.515 4.350 -0.001 0.000 0.250 308 T C 0.497 175.016 174.700 -0.302 0.000 1.060 308 T CA -0.190 61.703 62.100 -0.344 0.000 1.013 308 T CB 0.464 69.148 68.868 -0.306 0.000 0.982 308 T HN -0.107 nan 8.240 nan 0.000 0.508 309 T N 4.633 118.973 114.554 -0.356 0.000 2.817 309 T HA 0.454 4.804 4.350 -0.001 0.000 0.293 309 T C -2.650 171.917 174.700 -0.223 0.000 0.964 309 T CA -1.093 60.822 62.100 -0.308 0.000 1.085 309 T CB 1.174 69.745 68.868 -0.495 0.000 0.921 309 T HN 0.115 nan 8.240 nan 0.000 0.502 310 P HA 0.118 nan 4.420 nan 0.000 0.266 310 P C 1.112 178.349 177.300 -0.105 0.000 1.195 310 P CA -0.175 62.849 63.100 -0.127 0.000 0.768 310 P CB 0.452 32.089 31.700 -0.105 0.000 0.838 311 L N 1.586 122.755 121.223 -0.090 0.000 2.034 311 L HA -0.297 4.042 4.340 -0.001 0.000 0.217 311 L C 2.019 178.857 176.870 -0.053 0.000 1.077 311 L CA 1.832 56.637 54.840 -0.059 0.000 0.769 311 L CB -0.902 41.121 42.059 -0.060 0.000 0.890 311 L HN 0.388 nan 8.230 nan 0.000 0.435 312 E N 0.412 120.570 120.200 -0.070 0.000 2.187 312 E HA -0.201 4.148 4.350 -0.001 0.000 0.199 312 E C 1.252 177.840 176.600 -0.020 0.000 1.004 312 E CA 1.345 57.709 56.400 -0.060 0.000 0.813 312 E CB -0.067 29.584 29.700 -0.082 0.000 0.736 312 E HN 0.447 nan 8.360 nan 0.000 0.468 313 K N 0.098 120.493 120.400 -0.009 0.000 2.646 313 K HA 0.147 4.467 4.320 -0.001 0.000 0.206 313 K C -0.086 176.564 176.600 0.084 0.000 1.069 313 K CA -0.249 56.069 56.287 0.052 0.000 1.067 313 K CB 0.423 32.957 32.500 0.057 0.000 0.807 313 K HN -0.064 nan 8.250 nan 0.000 0.482 314 N N 1.797 120.519 118.700 0.037 0.000 2.469 314 N HA 0.136 4.876 4.740 -0.001 0.000 0.239 314 N C 0.774 176.399 175.510 0.193 0.000 1.053 314 N CA 0.084 53.169 53.050 0.058 0.000 0.937 314 N CB 1.268 39.767 38.487 0.021 0.000 1.163 314 N HN 0.175 nan 8.380 nan 0.000 0.509 315 A N 6.612 129.680 122.820 0.414 0.000 1.881 315 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 315 A C -0.594 177.081 177.584 0.151 0.000 1.215 315 A CA 1.643 53.834 52.037 0.257 0.000 0.648 315 A CB -1.468 17.674 19.000 0.237 0.000 0.832 315 A HN 0.550 nan 8.150 nan 0.000 0.455 316 P HA -0.089 nan 4.420 nan 0.000 0.215 316 P C 1.639 178.969 177.300 0.049 0.000 1.153 316 P CA 1.434 64.565 63.100 0.051 0.000 0.853 316 P CB -0.195 31.427 31.700 -0.130 0.000 0.788 317 V N -0.573 119.399 119.914 0.096 0.000 2.295 317 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 317 V C 2.418 178.516 176.094 0.007 0.000 1.049 317 V CA 1.548 63.899 62.300 0.084 0.000 1.024 317 V CB -1.278 30.617 31.823 0.119 0.000 0.648 317 V HN 0.018 nan 8.190 nan 0.000 0.447 318 L N -0.742 120.465 121.223 -0.027 0.000 2.013 318 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 318 L C 2.313 179.129 176.870 -0.089 0.000 1.073 318 L CA 1.804 56.559 54.840 -0.142 0.000 0.753 318 L CB -1.376 40.508 42.059 -0.291 0.000 0.890 318 L HN 0.232 nan 8.230 nan 0.000 0.432 319 L N -0.645 120.576 121.223 -0.004 0.000 2.042 319 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 319 L C 2.651 179.559 176.870 0.064 0.000 1.076 319 L CA 2.030 56.914 54.840 0.075 0.000 0.749 319 L CB -1.693 40.454 42.059 0.146 0.000 0.893 319 L HN 0.274 nan 8.230 nan 0.000 0.432 320 A N -1.340 121.498 122.820 0.030 0.000 1.873 320 A HA -0.188 4.132 4.320 -0.001 0.000 0.215 320 A C 2.167 179.729 177.584 -0.036 0.000 1.186 320 A CA 1.744 53.774 52.037 -0.011 0.000 0.616 320 A CB -0.365 18.612 19.000 -0.039 0.000 0.823 320 A HN 0.315 nan 8.150 nan 0.000 0.442 321 M N -0.866 118.711 119.600 -0.039 0.000 2.254 321 M HA 0.039 4.518 4.480 -0.001 0.000 0.265 321 M C 1.852 178.151 176.300 -0.001 0.000 1.066 321 M CA 0.735 56.010 55.300 -0.041 0.000 1.123 321 M CB -1.369 31.192 32.600 -0.065 0.000 1.388 321 M HN 0.257 nan 8.290 nan 0.000 0.425 322 L N 0.343 121.565 121.223 -0.002 0.000 2.046 322 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 322 L C 2.530 179.458 176.870 0.097 0.000 1.077 322 L CA 1.969 56.820 54.840 0.020 0.000 0.747 322 L CB -1.960 40.148 42.059 0.083 0.000 0.896 322 L HN 0.344 nan 8.230 nan 0.000 0.432 323 G N -0.751 108.153 108.800 0.173 0.000 2.408 323 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 323 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 323 G C 1.570 176.628 174.900 0.263 0.000 1.150 323 G CA 0.367 45.627 45.100 0.266 0.000 0.776 323 G HN 0.249 nan 8.290 nan 0.000 0.542 324 I N 0.095 120.763 120.570 0.163 0.000 2.208 324 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 324 I C 2.357 178.648 176.117 0.290 0.000 1.097 324 I CA 0.623 62.042 61.300 0.198 0.000 1.363 324 I CB -1.111 36.927 38.000 0.063 0.000 1.051 324 I HN 0.484 nan 8.210 nan 0.000 0.413 325 W N 1.089 122.382 121.300 -0.010 0.000 2.333 325 W HA -0.318 4.342 4.660 -0.001 0.000 0.316 325 W C 2.551 179.119 176.519 0.082 0.000 1.215 325 W CA 1.406 58.711 57.345 -0.066 0.000 1.278 325 W CB -0.454 28.850 29.460 -0.260 0.000 1.154 325 W HN 0.084 nan 8.180 nan 0.000 0.486 326 Y N 0.534 121.007 120.300 0.287 0.000 2.263 326 Y HA -0.159 4.391 4.550 -0.001 0.000 0.292 326 Y C 2.497 178.492 175.900 0.159 0.000 1.130 326 Y CA 1.452 59.661 58.100 0.182 0.000 1.179 326 Y CB -1.192 37.369 38.460 0.167 0.000 0.998 326 Y HN -0.072 nan 8.280 nan 0.000 0.532 327 I N -0.114 120.664 120.570 0.348 0.000 2.162 327 I HA -0.278 3.891 4.170 -0.001 0.000 0.238 327 I C 1.403 177.658 176.117 0.230 0.000 1.076 327 I CA 1.682 63.160 61.300 0.296 0.000 1.353 327 I CB -0.399 37.839 38.000 0.396 0.000 1.063 327 I HN 0.161 nan 8.210 nan 0.000 0.408 328 N N -0.850 118.010 118.700 0.268 0.000 2.463 328 N HA -0.022 4.718 4.740 -0.001 0.000 0.181 328 N C 1.378 176.911 175.510 0.038 0.000 1.078 328 N CA 0.492 53.701 53.050 0.265 0.000 0.902 328 N CB 0.218 39.008 38.487 0.505 0.000 0.970 328 N HN 0.338 nan 8.380 nan 0.000 0.451 329 C N -1.386 117.793 119.300 -0.202 0.000 2.426 329 C HA 0.271 4.730 4.460 -0.001 0.000 0.436 329 C C 1.713 176.156 174.990 -0.911 0.000 1.380 329 C CA -0.381 58.199 59.018 -0.730 0.000 2.446 329 C CB -0.832 26.188 27.740 -1.199 0.000 2.794 329 C HN 0.319 nan 8.230 nan 0.000 0.559 330 F N 1.624 121.258 119.950 -0.527 0.000 2.615 330 F HA 0.246 4.773 4.527 -0.000 0.000 0.297 330 F C 2.074 177.838 175.800 -0.060 0.000 1.124 330 F CA 1.424 59.295 58.000 -0.215 0.000 1.451 330 F CB -0.549 38.421 39.000 -0.050 0.000 1.103 330 F HN 0.415 nan 8.300 nan 0.000 0.569 331 G N -0.015 108.848 108.800 0.104 0.000 2.160 331 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.251 331 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.251 331 G C 0.070 175.040 174.900 0.116 0.000 1.008 331 G CA -0.027 45.133 45.100 0.099 0.000 0.724 331 G HN 0.302 nan 8.290 nan 0.000 0.514 332 C N 0.574 119.967 119.300 0.154 0.000 2.629 332 C HA 0.303 4.763 4.460 -0.001 0.000 0.410 332 C C 1.845 176.897 174.990 0.103 0.000 1.339 332 C CA -0.031 59.056 59.018 0.115 0.000 1.810 332 C CB 0.417 28.223 27.740 0.109 0.000 2.549 332 C HN 0.619 nan 8.230 nan 0.000 0.589 333 E N 0.542 120.780 120.200 0.064 0.000 2.216 333 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 333 E C 1.139 177.780 176.600 0.068 0.000 0.988 333 E CA 0.919 57.346 56.400 0.045 0.000 0.834 333 E CB 0.304 30.004 29.700 0.000 0.000 0.772 333 E HN 0.900 nan 8.360 nan 0.000 0.479 334 T N -1.800 112.816 114.554 0.103 0.000 2.907 334 T HA 0.461 4.810 4.350 -0.001 0.000 0.290 334 T C -0.861 173.971 174.700 0.220 0.000 1.066 334 T CA -0.989 61.222 62.100 0.185 0.000 1.012 334 T CB 2.311 71.323 68.868 0.239 0.000 1.184 334 T HN -0.132 nan 8.240 nan 0.000 0.522 335 Q N 0.737 120.680 119.800 0.238 0.000 2.275 335 Q HA 0.681 5.020 4.340 -0.001 0.000 0.266 335 Q C -1.219 174.735 176.000 -0.077 0.000 1.002 335 Q CA -0.526 55.337 55.803 0.100 0.000 0.761 335 Q CB 1.645 30.432 28.738 0.082 0.000 1.255 335 Q HN 1.135 nan 8.270 nan 0.000 0.446 336 A N 3.098 125.765 122.820 -0.255 0.000 2.310 336 A HA 0.750 5.070 4.320 -0.001 0.000 0.299 336 A C -0.905 176.475 177.584 -0.341 0.000 1.147 336 A CA -0.544 51.108 52.037 -0.642 0.000 0.818 336 A CB 1.088 19.590 19.000 -0.830 0.000 1.096 336 A HN 0.577 nan 8.150 nan 0.000 0.495 337 V N 3.457 123.184 119.914 -0.312 0.000 2.376 337 V HA 0.377 4.497 4.120 -0.001 0.000 0.287 337 V C -0.600 175.466 176.094 -0.046 0.000 1.015 337 V CA -0.065 62.190 62.300 -0.076 0.000 0.834 337 V CB 0.859 32.694 31.823 0.022 0.000 1.001 337 V HN 0.706 nan 8.190 nan 0.000 0.428 338 L N 7.066 128.257 121.223 -0.053 0.000 2.433 338 L HA 0.450 4.790 4.340 -0.001 0.000 0.256 338 L C -2.748 174.198 176.870 0.127 0.000 1.063 338 L CA -1.499 53.299 54.840 -0.070 0.000 0.922 338 L CB 1.875 43.697 42.059 -0.394 0.000 1.238 338 L HN 0.411 nan 8.230 nan 0.000 0.466 339 P HA 0.127 nan 4.420 nan 0.000 0.287 339 P C -0.894 176.559 177.300 0.254 0.000 1.294 339 P CA -0.207 63.047 63.100 0.256 0.000 0.776 339 P CB 0.356 32.150 31.700 0.155 0.000 0.889 340 Y N 3.030 123.434 120.300 0.174 0.000 2.623 340 Y HA 0.249 4.798 4.550 -0.001 0.000 0.341 340 Y C 0.549 176.513 175.900 0.107 0.000 1.292 340 Y CA 0.374 58.564 58.100 0.151 0.000 1.840 340 Y CB -0.285 38.323 38.460 0.247 0.000 1.865 340 Y HN 0.321 nan 8.280 nan 0.000 0.440 341 D N 1.278 121.761 120.400 0.138 0.000 2.400 341 D HA -0.015 4.625 4.640 -0.001 0.000 0.197 341 D C 0.321 176.680 176.300 0.098 0.000 1.295 341 D CA -0.140 53.943 54.000 0.139 0.000 0.878 341 D CB 1.202 42.117 40.800 0.190 0.000 1.659 341 D HN 0.297 nan 8.370 nan 0.000 0.546 342 Q N 2.651 122.460 119.800 0.016 0.000 2.170 342 Q HA -0.114 4.226 4.340 -0.001 0.000 0.203 342 Q C 1.105 177.138 176.000 0.054 0.000 0.976 342 Q CA 1.633 57.415 55.803 -0.036 0.000 0.858 342 Q CB -0.153 28.478 28.738 -0.179 0.000 0.907 342 Q HN 0.686 nan 8.270 nan 0.000 0.433 343 Y N -1.264 119.106 120.300 0.116 0.000 2.315 343 Y HA -0.167 4.382 4.550 -0.001 0.000 0.288 343 Y C 1.114 177.137 175.900 0.205 0.000 1.154 343 Y CA 0.110 58.303 58.100 0.155 0.000 1.229 343 Y CB 0.283 38.825 38.460 0.137 0.000 0.980 343 Y HN 0.137 nan 8.280 nan 0.000 0.540 344 L N 0.379 121.790 121.223 0.313 0.000 2.645 344 L HA -0.015 4.324 4.340 -0.001 0.000 0.234 344 L C 1.758 178.779 176.870 0.251 0.000 1.165 344 L CA 0.769 55.747 54.840 0.230 0.000 0.944 344 L CB -1.367 40.756 42.059 0.107 0.000 1.149 344 L HN 0.415 nan 8.230 nan 0.000 0.446 345 H N -2.377 116.772 119.070 0.130 0.000 2.518 345 H HA -0.024 4.532 4.556 -0.000 0.000 0.292 345 H C 1.386 176.787 175.328 0.123 0.000 1.068 345 H CA 1.037 57.146 56.048 0.102 0.000 1.275 345 H CB 0.094 29.888 29.762 0.053 0.000 1.375 345 H HN 0.083 nan 8.280 nan 0.000 0.563 346 R N -0.561 119.788 120.500 -0.251 0.000 2.509 346 R HA 0.068 4.407 4.340 -0.001 0.000 0.300 346 R C 0.676 177.001 176.300 0.042 0.000 0.985 346 R CA -0.150 55.830 56.100 -0.199 0.000 1.092 346 R CB -0.284 29.783 30.300 -0.388 0.000 1.237 346 R HN 0.334 nan 8.270 nan 0.000 0.546 347 F N 1.959 121.920 119.950 0.019 0.000 2.102 347 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 347 F C 2.226 178.180 175.800 0.256 0.000 1.105 347 F CA 1.747 59.838 58.000 0.152 0.000 1.239 347 F CB -0.036 39.085 39.000 0.202 0.000 0.991 347 F HN 0.061 nan 8.300 nan 0.000 0.474 348 A N 0.156 123.154 122.820 0.298 0.000 1.902 348 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 348 A C 2.395 180.027 177.584 0.080 0.000 1.181 348 A CA 1.726 53.865 52.037 0.170 0.000 0.623 348 A CB -1.564 17.517 19.000 0.136 0.000 0.818 348 A HN 0.463 nan 8.150 nan 0.000 0.443 349 A N -1.487 121.367 122.820 0.057 0.000 1.940 349 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 349 A C 2.121 179.665 177.584 -0.067 0.000 1.176 349 A CA 1.703 53.739 52.037 -0.002 0.000 0.631 349 A CB -0.868 18.122 19.000 -0.017 0.000 0.814 349 A HN 0.759 nan 8.150 nan 0.000 0.446 350 Y N -0.941 119.221 120.300 -0.229 0.000 2.128 350 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 350 Y C 1.853 177.439 175.900 -0.524 0.000 1.154 350 Y CA 2.186 60.032 58.100 -0.424 0.000 1.149 350 Y CB -0.294 37.804 38.460 -0.604 0.000 0.976 350 Y HN 0.291 nan 8.280 nan 0.000 0.505 351 F N 0.035 119.833 119.950 -0.253 0.000 2.558 351 F HA -0.079 4.448 4.527 -0.001 0.000 0.298 351 F C 2.518 178.165 175.800 -0.256 0.000 1.119 351 F CA 1.066 58.878 58.000 -0.314 0.000 1.451 351 F CB -0.346 38.473 39.000 -0.302 0.000 1.091 351 F HN 0.130 nan 8.300 nan 0.000 0.563 352 Q N 0.555 120.313 119.800 -0.071 0.000 2.050 352 Q HA -0.301 4.039 4.340 -0.001 0.000 0.202 352 Q C 2.293 178.214 176.000 -0.131 0.000 0.980 352 Q CA 2.034 57.803 55.803 -0.056 0.000 0.840 352 Q CB -0.118 28.603 28.738 -0.029 0.000 0.898 352 Q HN 0.530 nan 8.270 nan 0.000 0.424 353 Q N -0.960 118.690 119.800 -0.251 0.000 2.016 353 Q HA -0.104 4.235 4.340 -0.001 0.000 0.200 353 Q C 1.938 177.731 176.000 -0.345 0.000 0.978 353 Q CA 1.660 57.284 55.803 -0.298 0.000 0.833 353 Q CB -0.456 28.052 28.738 -0.382 0.000 0.895 353 Q HN 0.454 nan 8.270 nan 0.000 0.427 354 G N 0.469 108.950 108.800 -0.531 0.000 2.448 354 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.219 354 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.219 354 G C 1.185 175.995 174.900 -0.149 0.000 1.127 354 G CA 0.985 45.801 45.100 -0.474 0.000 0.766 354 G HN 0.419 nan 8.290 nan 0.000 0.552 355 D N 0.239 120.612 120.400 -0.045 0.000 2.232 355 D HA 0.032 4.671 4.640 -0.001 0.000 0.220 355 D C 2.713 179.026 176.300 0.022 0.000 0.982 355 D CA 0.428 54.455 54.000 0.045 0.000 0.892 355 D CB -0.104 40.735 40.800 0.065 0.000 1.040 355 D HN 0.243 nan 8.370 nan 0.000 0.463 356 M N 0.541 120.136 119.600 -0.008 0.000 2.213 356 M HA -0.105 4.375 4.480 -0.001 0.000 0.263 356 M C 2.085 178.371 176.300 -0.024 0.000 1.062 356 M CA 1.191 56.485 55.300 -0.010 0.000 1.105 356 M CB -0.142 32.446 32.600 -0.020 0.000 1.385 356 M HN 0.037 nan 8.290 nan 0.000 0.417 357 E N -0.290 119.877 120.200 -0.055 0.000 2.299 357 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 357 E C 1.699 178.285 176.600 -0.023 0.000 0.998 357 E CA 0.697 57.066 56.400 -0.051 0.000 0.851 357 E CB 0.313 29.960 29.700 -0.088 0.000 0.795 357 E HN 0.387 nan 8.360 nan 0.000 0.492 358 S N 0.384 116.077 115.700 -0.013 0.000 2.371 358 S HA 0.022 4.491 4.470 -0.001 0.000 0.221 358 S C 1.398 176.011 174.600 0.022 0.000 1.036 358 S CA 0.779 58.984 58.200 0.009 0.000 0.965 358 S CB -0.059 63.171 63.200 0.050 0.000 0.845 358 S HN 0.337 nan 8.310 nan 0.000 0.475 359 N N 0.356 119.094 118.700 0.063 0.000 2.220 359 N HA 0.132 4.872 4.740 -0.001 0.000 0.195 359 N C 0.628 176.154 175.510 0.027 0.000 1.123 359 N CA -0.185 52.930 53.050 0.108 0.000 0.874 359 N CB 0.482 39.135 38.487 0.278 0.000 0.995 359 N HN 0.252 nan 8.380 nan 0.000 0.498 360 G N 1.710 110.516 108.800 0.009 0.000 2.852 360 G HA2 0.069 4.028 3.960 -0.001 0.000 0.280 360 G HA3 0.069 4.028 3.960 -0.001 0.000 0.280 360 G C -0.070 174.839 174.900 0.016 0.000 0.731 360 G CA 0.221 45.310 45.100 -0.018 0.000 2.037 360 G HN 0.009 nan 8.290 nan 0.000 0.560 361 K N 0.677 121.086 120.400 0.015 0.000 2.444 361 K HA 0.363 4.683 4.320 -0.001 0.000 0.252 361 K C -0.445 176.232 176.600 0.129 0.000 0.993 361 K CA -0.968 55.377 56.287 0.097 0.000 0.847 361 K CB 1.948 34.496 32.500 0.080 0.000 1.340 361 K HN 0.383 nan 8.250 nan 0.000 0.446 362 Y N -1.502 118.763 120.300 -0.057 0.000 2.590 362 Y HA 0.418 4.967 4.550 -0.001 0.000 0.263 362 Y C -0.254 175.602 175.900 -0.073 0.000 1.069 362 Y CA -0.597 57.444 58.100 -0.098 0.000 1.242 362 Y CB 0.622 39.025 38.460 -0.095 0.000 1.357 362 Y HN 0.197 nan 8.280 nan 0.000 0.556 363 I N 2.998 123.338 120.570 -0.383 0.000 2.404 363 I HA 0.351 4.521 4.170 -0.001 0.000 0.293 363 I C 0.615 176.656 176.117 -0.127 0.000 0.992 363 I CA -0.561 60.523 61.300 -0.361 0.000 1.149 363 I CB 1.578 39.324 38.000 -0.423 0.000 1.315 363 I HN 0.311 nan 8.210 nan 0.000 0.446 364 T N 2.345 116.848 114.554 -0.085 0.000 2.824 364 T HA 0.308 4.658 4.350 -0.001 0.000 0.277 364 T C 1.054 175.758 174.700 0.007 0.000 0.975 364 T CA -0.558 61.538 62.100 -0.006 0.000 0.966 364 T CB 1.205 70.082 68.868 0.017 0.000 1.054 364 T HN 0.575 nan 8.240 nan 0.000 0.533 365 K N 0.400 120.824 120.400 0.039 0.000 2.362 365 K HA -0.093 4.226 4.320 -0.001 0.000 0.202 365 K C 2.135 178.752 176.600 0.029 0.000 1.045 365 K CA 1.545 57.862 56.287 0.048 0.000 0.936 365 K CB -0.241 32.297 32.500 0.062 0.000 0.747 365 K HN 0.730 nan 8.250 nan 0.000 0.467 366 S N -1.370 114.338 115.700 0.014 0.000 2.540 366 S HA 0.178 4.648 4.470 -0.001 0.000 0.218 366 S C 1.299 175.891 174.600 -0.014 0.000 0.977 366 S CA 0.361 58.564 58.200 0.005 0.000 0.918 366 S CB 0.704 63.909 63.200 0.007 0.000 0.806 366 S HN 0.423 nan 8.310 nan 0.000 0.496 367 G N 0.786 109.568 108.800 -0.031 0.000 2.234 367 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.235 367 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.235 367 G C 0.376 175.226 174.900 -0.084 0.000 0.997 367 G CA -0.103 44.961 45.100 -0.060 0.000 0.623 367 G HN 1.309 nan 8.290 nan 0.000 0.514 368 A N 0.429 123.210 122.820 -0.064 0.000 2.425 368 A HA 0.634 4.954 4.320 -0.001 0.000 0.242 368 A C 0.808 178.321 177.584 -0.119 0.000 1.077 368 A CA 0.621 52.616 52.037 -0.070 0.000 0.781 368 A CB 0.260 19.239 19.000 -0.036 0.000 1.020 368 A HN 0.728 nan 8.150 nan 0.000 0.494 369 R N 1.299 121.729 120.500 -0.117 0.000 2.340 369 R HA 0.387 4.727 4.340 -0.001 0.000 0.300 369 R C 0.130 176.355 176.300 -0.125 0.000 1.069 369 R CA -0.277 55.735 56.100 -0.147 0.000 0.984 369 R CB 0.409 30.670 30.300 -0.066 0.000 1.003 369 R HN 0.764 nan 8.270 nan 0.000 0.459 370 V N 1.398 121.204 119.914 -0.180 0.000 3.096 370 V HA 0.111 4.231 4.120 -0.001 0.000 0.306 370 V C 0.095 176.018 176.094 -0.286 0.000 1.088 370 V CA -0.074 62.024 62.300 -0.337 0.000 1.129 370 V CB 1.163 32.607 31.823 -0.632 0.000 1.014 370 V HN 0.983 nan 8.190 nan 0.000 0.486 371 D N 0.159 120.359 120.400 -0.334 0.000 2.819 371 D HA 0.247 4.886 4.640 -0.001 0.000 0.326 371 D C -0.189 176.084 176.300 -0.045 0.000 1.408 371 D CA 0.014 53.940 54.000 -0.123 0.000 0.811 371 D CB -0.574 40.219 40.800 -0.011 0.000 1.148 371 D HN 1.056 nan 8.370 nan 0.000 0.457 372 H N -3.299 115.766 119.070 -0.008 0.000 3.037 372 H HA 0.551 5.107 4.556 -0.001 0.000 0.355 372 H C -0.456 174.820 175.328 -0.086 0.000 1.263 372 H CA -0.964 55.088 56.048 0.007 0.000 1.129 372 H CB 0.443 30.218 29.762 0.022 0.000 1.861 372 H HN -0.296 nan 8.280 nan 0.000 0.546 373 Q N 0.492 120.362 119.800 0.116 0.000 2.474 373 Q HA 0.292 4.631 4.340 -0.001 0.000 0.256 373 Q C -0.110 175.703 176.000 -0.311 0.000 1.048 373 Q CA 0.490 56.260 55.803 -0.055 0.000 0.922 373 Q CB 1.239 29.980 28.738 0.004 0.000 1.288 373 Q HN 0.859 nan 8.270 nan 0.000 0.484 374 T N -0.824 113.405 114.554 -0.541 0.000 2.619 374 T HA 0.531 4.881 4.350 -0.001 0.000 0.244 374 T C -0.275 173.847 174.700 -0.963 0.000 0.893 374 T CA -0.047 61.371 62.100 -1.136 0.000 1.093 374 T CB 0.542 69.039 68.868 -0.620 0.000 1.567 374 T HN 0.743 nan 8.240 nan 0.000 0.549 375 G N 2.829 111.232 108.800 -0.661 0.000 2.368 375 G HA2 0.341 4.301 3.960 -0.001 0.000 0.233 375 G HA3 0.341 4.301 3.960 -0.001 0.000 0.233 375 G C -2.356 172.522 174.900 -0.037 0.000 1.267 375 G CA -0.459 44.557 45.100 -0.140 0.000 0.873 375 G HN 0.419 nan 8.290 nan 0.000 0.539 376 P HA 0.337 nan 4.420 nan 0.000 0.278 376 P C -0.090 177.254 177.300 0.072 0.000 1.266 376 P CA -0.686 62.469 63.100 0.092 0.000 0.807 376 P CB 1.330 33.125 31.700 0.158 0.000 1.094 377 I N 0.695 121.307 120.570 0.071 0.000 2.396 377 I HA 0.128 4.298 4.170 -0.001 0.000 0.289 377 I C 0.193 176.416 176.117 0.177 0.000 1.056 377 I CA -0.533 60.810 61.300 0.071 0.000 1.365 377 I CB 0.801 38.805 38.000 0.007 0.000 1.407 377 I HN -0.040 nan 8.210 nan 0.000 0.509 378 V N 7.654 127.660 119.914 0.154 0.000 2.427 378 V HA 0.480 4.600 4.120 -0.001 0.000 0.286 378 V C -0.392 175.857 176.094 0.259 0.000 1.034 378 V CA -0.290 62.113 62.300 0.172 0.000 0.893 378 V CB 1.256 33.115 31.823 0.060 0.000 0.982 378 V HN 0.788 nan 8.190 nan 0.000 0.452 379 W N 3.133 124.401 121.300 -0.055 0.000 3.025 379 W HA 0.871 5.531 4.660 -0.000 0.000 0.343 379 W C -0.302 176.186 176.519 -0.053 0.000 1.246 379 W CA -0.781 56.521 57.345 -0.071 0.000 1.178 379 W CB 1.287 30.669 29.460 -0.130 0.000 1.463 379 W HN 1.002 nan 8.180 nan 0.000 0.578 380 G N 0.750 109.542 108.800 -0.013 0.000 2.336 380 G HA2 0.396 4.356 3.960 -0.001 0.000 0.300 380 G HA3 0.396 4.356 3.960 -0.001 0.000 0.300 380 G C -2.010 172.971 174.900 0.134 0.000 1.375 380 G CA -0.848 44.174 45.100 -0.129 0.000 0.885 380 G HN 0.525 nan 8.290 nan 0.000 0.599 381 E N -0.172 120.163 120.200 0.226 0.000 2.390 381 E HA 0.506 4.856 4.350 -0.001 0.000 0.277 381 E C -2.763 173.902 176.600 0.108 0.000 0.939 381 E CA -1.382 55.146 56.400 0.212 0.000 0.769 381 E CB 3.102 32.980 29.700 0.297 0.000 1.251 381 E HN 0.391 nan 8.360 nan 0.000 0.450 382 P HA 0.152 nan 4.420 nan 0.000 0.275 382 P C 0.086 177.217 177.300 -0.281 0.000 1.228 382 P CA -0.159 62.911 63.100 -0.050 0.000 0.786 382 P CB 0.600 32.312 31.700 0.019 0.000 0.927 383 G N 0.715 109.129 108.800 -0.643 0.000 2.507 383 G HA2 0.324 4.284 3.960 -0.001 0.000 0.271 383 G HA3 0.324 4.284 3.960 -0.001 0.000 0.271 383 G C 1.002 175.423 174.900 -0.799 0.000 1.189 383 G CA -0.340 44.017 45.100 -1.237 0.000 0.859 383 G HN 0.531 nan 8.290 nan 0.000 0.542 384 T N -1.390 112.839 114.554 -0.540 0.000 3.148 384 T HA -0.020 4.330 4.350 -0.001 0.000 0.253 384 T C 1.553 175.869 174.700 -0.640 0.000 1.134 384 T CA 0.505 62.229 62.100 -0.626 0.000 1.051 384 T CB -0.297 68.358 68.868 -0.356 0.000 0.959 384 T HN 0.579 nan 8.240 nan 0.000 0.525 385 N N 1.810 120.274 118.700 -0.393 0.000 2.037 385 N HA -0.120 4.620 4.740 -0.001 0.000 0.196 385 N C 2.208 177.500 175.510 -0.363 0.000 1.034 385 N CA 1.276 54.176 53.050 -0.250 0.000 0.861 385 N CB -0.508 37.898 38.487 -0.134 0.000 1.039 385 N HN 0.568 nan 8.380 nan 0.000 0.427 386 G N 0.768 109.291 108.800 -0.461 0.000 2.422 386 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 386 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 386 G C 1.309 175.444 174.900 -1.274 0.000 1.140 386 G CA 0.339 45.000 45.100 -0.732 0.000 0.775 386 G HN 0.342 nan 8.290 nan 0.000 0.545 387 Q N -0.388 118.547 119.800 -1.443 0.000 2.181 387 Q HA -0.162 4.178 4.340 -0.001 0.000 0.205 387 Q C 1.490 176.924 176.000 -0.943 0.000 0.980 387 Q CA 1.056 55.693 55.803 -1.944 0.000 0.862 387 Q CB -0.047 27.846 28.738 -1.408 0.000 0.905 387 Q HN 0.559 nan 8.270 nan 0.000 0.429 388 H N -1.765 117.008 119.070 -0.496 0.000 2.517 388 H HA 0.297 4.852 4.556 -0.001 0.000 0.282 388 H C 0.620 175.835 175.328 -0.189 0.000 1.023 388 H CA 0.647 56.540 56.048 -0.258 0.000 1.169 388 H CB 0.683 30.336 29.762 -0.182 0.000 1.454 388 H HN 0.353 nan 8.280 nan 0.000 0.556 389 A N 0.112 122.809 122.820 -0.204 0.000 1.995 389 A HA 0.151 4.471 4.320 -0.001 0.000 0.200 389 A C 1.089 178.737 177.584 0.107 0.000 1.566 389 A CA 0.267 52.280 52.037 -0.040 0.000 0.895 389 A CB -0.020 18.989 19.000 0.017 0.000 1.046 389 A HN 0.233 nan 8.150 nan 0.000 0.523 390 F N -4.276 115.818 119.950 0.240 0.000 2.856 390 F HA 0.455 4.982 4.527 -0.000 0.000 0.338 390 F C 1.038 177.097 175.800 0.432 0.000 1.100 390 F CA -0.915 57.273 58.000 0.313 0.000 1.150 390 F CB -0.202 39.015 39.000 0.361 0.000 1.101 390 F HN 0.030 nan 8.300 nan 0.000 0.548 391 Y N 1.957 122.324 120.300 0.113 0.000 2.315 391 Y HA -0.206 4.344 4.550 -0.001 0.000 0.288 391 Y C 2.709 178.845 175.900 0.392 0.000 1.154 391 Y CA 1.470 59.747 58.100 0.295 0.000 1.229 391 Y CB -1.012 37.597 38.460 0.248 0.000 0.980 391 Y HN 0.359 nan 8.280 nan 0.000 0.540 392 Q N 0.645 120.708 119.800 0.439 0.000 2.096 392 Q HA -0.230 4.109 4.340 -0.001 0.000 0.208 392 Q C 2.253 178.430 176.000 0.293 0.000 0.993 392 Q CA 2.113 58.111 55.803 0.324 0.000 0.862 392 Q CB -0.826 28.042 28.738 0.216 0.000 0.915 392 Q HN 0.620 nan 8.270 nan 0.000 0.416 393 L N -0.680 120.718 121.223 0.292 0.000 2.093 393 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 393 L C 2.147 179.140 176.870 0.206 0.000 1.085 393 L CA 1.118 56.087 54.840 0.215 0.000 0.755 393 L CB -0.151 42.025 42.059 0.196 0.000 0.904 393 L HN 0.366 nan 8.230 nan 0.000 0.435 394 I N -1.038 119.688 120.570 0.259 0.000 2.394 394 I HA -0.284 3.886 4.170 -0.001 0.000 0.251 394 I C 2.247 178.390 176.117 0.043 0.000 1.136 394 I CA 0.901 62.276 61.300 0.124 0.000 1.425 394 I CB -0.496 37.522 38.000 0.031 0.000 1.079 394 I HN 0.363 nan 8.210 nan 0.000 0.425 395 H N 0.282 119.453 119.070 0.170 0.000 2.431 395 H HA 0.120 4.676 4.556 -0.001 0.000 0.295 395 H C 1.014 176.400 175.328 0.096 0.000 1.038 395 H CA 0.980 57.145 56.048 0.196 0.000 1.360 395 H CB 0.483 30.461 29.762 0.360 0.000 1.433 395 H HN 0.433 nan 8.280 nan 0.000 0.536 396 Q N 0.008 119.906 119.800 0.165 0.000 2.063 396 Q HA 0.235 4.574 4.340 -0.001 0.000 0.245 396 Q C 0.470 176.487 176.000 0.029 0.000 0.828 396 Q CA -0.350 55.464 55.803 0.019 0.000 1.089 396 Q CB 2.010 30.680 28.738 -0.113 0.000 1.232 396 Q HN 0.207 nan 8.270 nan 0.000 0.445 397 G N 0.238 109.073 108.800 0.059 0.000 2.641 397 G HA2 0.257 4.217 3.960 -0.001 0.000 0.239 397 G HA3 0.257 4.217 3.960 -0.001 0.000 0.239 397 G C 0.532 175.448 174.900 0.026 0.000 1.402 397 G CA -0.071 45.056 45.100 0.044 0.000 1.046 397 G HN 0.149 nan 8.290 nan 0.000 0.565 398 T N -2.472 112.093 114.554 0.019 0.000 3.248 398 T HA 0.475 4.825 4.350 -0.001 0.000 0.271 398 T C 0.130 174.837 174.700 0.012 0.000 1.005 398 T CA -0.258 61.849 62.100 0.012 0.000 0.902 398 T CB -0.063 68.809 68.868 0.007 0.000 1.102 398 T HN 0.240 nan 8.240 nan 0.000 0.548 399 K N 1.297 121.706 120.400 0.015 0.000 2.427 399 K HA 0.549 4.868 4.320 -0.001 0.000 0.252 399 K C -1.010 175.592 176.600 0.002 0.000 0.931 399 K CA -0.698 55.595 56.287 0.010 0.000 0.793 399 K CB 2.510 35.014 32.500 0.006 0.000 1.211 399 K HN 0.233 nan 8.250 nan 0.000 0.426 400 M N 5.078 124.669 119.600 -0.015 0.000 2.146 400 M HA 0.366 4.846 4.480 -0.001 0.000 0.352 400 M C -1.276 174.987 176.300 -0.061 0.000 1.343 400 M CA 0.019 55.277 55.300 -0.071 0.000 1.115 400 M CB 0.215 32.745 32.600 -0.116 0.000 1.657 400 M HN 0.545 nan 8.290 nan 0.000 0.471 401 I N 8.063 128.590 120.570 -0.071 0.000 2.493 401 I HA 0.358 4.527 4.170 -0.001 0.000 0.279 401 I C -2.277 173.785 176.117 -0.092 0.000 1.045 401 I CA -2.007 59.288 61.300 -0.008 0.000 1.106 401 I CB 1.545 39.615 38.000 0.118 0.000 1.216 401 I HN 0.498 nan 8.210 nan 0.000 0.459 402 P HA 0.066 nan 4.420 nan 0.000 0.263 402 P C -0.911 176.360 177.300 -0.048 0.000 1.195 402 P CA -0.048 62.941 63.100 -0.185 0.000 0.762 402 P CB 0.323 31.935 31.700 -0.147 0.000 0.799 403 C N 3.213 122.516 119.300 0.005 0.000 2.455 403 C HA 0.399 4.859 4.460 -0.001 0.000 0.320 403 C C -0.082 175.025 174.990 0.196 0.000 1.226 403 C CA -0.440 58.613 59.018 0.058 0.000 1.569 403 C CB 1.200 29.036 27.740 0.160 0.000 2.200 403 C HN 0.484 nan 8.230 nan 0.000 0.491 404 D N 1.477 121.970 120.400 0.155 0.000 2.274 404 D HA 0.469 5.109 4.640 -0.001 0.000 0.239 404 D C -0.758 175.716 176.300 0.290 0.000 1.104 404 D CA 0.178 54.343 54.000 0.276 0.000 0.840 404 D CB 0.639 41.612 40.800 0.287 0.000 1.100 404 D HN 0.365 nan 8.370 nan 0.000 0.477 405 F N 2.308 122.344 119.950 0.142 0.000 2.427 405 F HA 0.436 4.963 4.527 -0.001 0.000 0.346 405 F C -0.187 175.877 175.800 0.440 0.000 1.120 405 F CA -0.920 57.181 58.000 0.169 0.000 1.033 405 F CB 0.983 39.807 39.000 -0.293 0.000 1.126 405 F HN 0.009 nan 8.300 nan 0.000 0.462 406 L N 5.251 126.873 121.223 0.665 0.000 2.370 406 L HA 0.705 5.045 4.340 -0.001 0.000 0.266 406 L C -0.831 176.223 176.870 0.307 0.000 1.002 406 L CA -0.584 54.590 54.840 0.557 0.000 0.818 406 L CB 2.381 44.730 42.059 0.482 0.000 1.325 406 L HN 0.563 nan 8.230 nan 0.000 0.418 407 I N 2.271 122.668 120.570 -0.289 0.000 2.785 407 I HA 0.404 4.574 4.170 -0.001 0.000 0.293 407 I C -2.823 172.532 176.117 -1.270 0.000 1.446 407 I CA -1.556 59.353 61.300 -0.651 0.000 1.028 407 I CB 3.535 40.954 38.000 -0.968 0.000 1.349 407 I HN 0.404 nan 8.210 nan 0.000 0.438 408 P HA 0.179 nan 4.420 nan 0.000 0.292 408 P C 0.586 177.757 177.300 -0.216 0.000 1.287 408 P CA -0.184 62.556 63.100 -0.600 0.000 0.800 408 P CB 1.916 33.590 31.700 -0.043 0.000 0.945 409 V N 3.023 122.820 119.914 -0.194 0.000 2.255 409 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 409 V C 1.324 177.499 176.094 0.135 0.000 1.051 409 V CA 1.811 64.078 62.300 -0.056 0.000 1.018 409 V CB -0.975 30.809 31.823 -0.064 0.000 0.641 409 V HN 0.592 nan 8.190 nan 0.000 0.445 410 Q N -0.016 119.817 119.800 0.055 0.000 2.256 410 Q HA 0.368 4.708 4.340 -0.001 0.000 0.254 410 Q C -0.014 175.904 176.000 -0.137 0.000 0.916 410 Q CA -0.074 55.726 55.803 -0.004 0.000 0.932 410 Q CB 1.657 30.395 28.738 -0.000 0.000 1.207 410 Q HN 0.431 nan 8.270 nan 0.000 0.426 411 T N 0.738 115.053 114.554 -0.398 0.000 2.918 411 T HA 0.073 4.423 4.350 -0.001 0.000 0.283 411 T C 0.984 175.563 174.700 -0.201 0.000 1.001 411 T CA -0.475 61.346 62.100 -0.466 0.000 1.041 411 T CB 0.985 69.359 68.868 -0.825 0.000 1.028 411 T HN 0.502 nan 8.240 nan 0.000 0.511 412 Q N 1.144 120.880 119.800 -0.106 0.000 2.297 412 Q HA 0.003 4.342 4.340 -0.001 0.000 0.204 412 Q C 0.058 175.775 176.000 -0.473 0.000 0.962 412 Q CA 1.133 56.811 55.803 -0.208 0.000 0.879 412 Q CB 0.082 28.788 28.738 -0.054 0.000 0.947 412 Q HN 0.659 nan 8.270 nan 0.000 0.462 413 H N 0.363 119.389 119.070 -0.073 0.000 2.448 413 H HA 0.216 4.771 4.556 -0.001 0.000 0.237 413 H C -2.127 173.138 175.328 -0.105 0.000 1.391 413 H CA -1.733 54.264 56.048 -0.085 0.000 1.477 413 H CB 1.036 30.742 29.762 -0.095 0.000 1.520 413 H HN 0.018 nan 8.280 nan 0.000 0.502 414 P HA 0.069 nan 4.420 nan 0.000 0.226 414 P C 0.808 178.115 177.300 0.010 0.000 1.783 414 P CA -0.105 62.985 63.100 -0.016 0.000 0.980 414 P CB -0.842 30.839 31.700 -0.032 0.000 1.967 415 I N -3.399 117.176 120.570 0.007 0.000 3.079 415 I HA 0.311 4.481 4.170 -0.001 0.000 0.295 415 I C 0.824 176.979 176.117 0.064 0.000 1.094 415 I CA -0.876 60.426 61.300 0.003 0.000 1.295 415 I CB 0.202 38.155 38.000 -0.079 0.000 1.443 415 I HN -0.079 nan 8.210 nan 0.000 0.607 416 R N 1.851 122.391 120.500 0.066 0.000 3.405 416 R HA -0.216 4.124 4.340 -0.001 0.000 0.258 416 R C 0.022 176.367 176.300 0.075 0.000 1.030 416 R CA 1.084 57.237 56.100 0.089 0.000 0.691 416 R CB -1.734 28.665 30.300 0.164 0.000 1.093 416 R HN 0.873 nan 8.270 nan 0.000 0.448 417 K N -1.740 118.690 120.400 0.050 0.000 3.088 417 K HA -0.291 4.029 4.320 -0.001 0.000 0.273 417 K C 0.830 177.460 176.600 0.051 0.000 1.111 417 K CA 1.084 57.395 56.287 0.039 0.000 0.803 417 K CB -1.527 30.990 32.500 0.029 0.000 1.226 417 K HN 0.875 nan 8.250 nan 0.000 0.485 418 G N -0.309 108.536 108.800 0.074 0.000 2.176 418 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.253 418 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.253 418 G C 0.619 175.593 174.900 0.125 0.000 0.979 418 G CA 0.237 45.396 45.100 0.099 0.000 0.641 418 G HN 0.280 nan 8.290 nan 0.000 0.530 419 L N -0.022 121.271 121.223 0.118 0.000 2.042 419 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 419 L C 2.634 179.554 176.870 0.083 0.000 1.076 419 L CA 2.395 57.281 54.840 0.076 0.000 0.749 419 L CB -0.482 41.600 42.059 0.038 0.000 0.893 419 L HN 0.537 nan 8.230 nan 0.000 0.432 420 H N -2.003 117.101 119.070 0.058 0.000 2.321 420 H HA -0.224 4.331 4.556 -0.001 0.000 0.300 420 H C 2.190 177.587 175.328 0.116 0.000 1.087 420 H CA 1.966 58.056 56.048 0.070 0.000 1.319 420 H CB -0.063 29.734 29.762 0.059 0.000 1.379 420 H HN 0.450 nan 8.280 nan 0.000 0.501 421 H N 1.282 120.441 119.070 0.147 0.000 2.353 421 H HA -0.068 4.488 4.556 -0.001 0.000 0.300 421 H C 2.404 177.759 175.328 0.045 0.000 1.090 421 H CA 1.549 57.644 56.048 0.078 0.000 1.327 421 H CB 0.051 29.841 29.762 0.047 0.000 1.383 421 H HN 0.144 nan 8.280 nan 0.000 0.508 422 K N 0.316 120.755 120.400 0.066 0.000 2.020 422 K HA -0.168 4.152 4.320 -0.001 0.000 0.212 422 K C 2.121 178.701 176.600 -0.033 0.000 1.050 422 K CA 2.125 58.404 56.287 -0.013 0.000 0.929 422 K CB -0.319 32.188 32.500 0.012 0.000 0.714 422 K HN 0.347 nan 8.250 nan 0.000 0.443 423 I N 0.982 121.551 120.570 -0.001 0.000 2.286 423 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 423 I C 2.428 178.564 176.117 0.031 0.000 1.115 423 I CA 0.485 61.787 61.300 0.003 0.000 1.392 423 I CB -0.214 37.779 38.000 -0.010 0.000 1.065 423 I HN 0.211 nan 8.210 nan 0.000 0.418 424 L N 0.733 121.980 121.223 0.038 0.000 2.017 424 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 424 L C 2.327 179.218 176.870 0.035 0.000 1.073 424 L CA 1.848 56.744 54.840 0.092 0.000 0.745 424 L CB -0.444 41.674 42.059 0.099 0.000 0.894 424 L HN 0.112 nan 8.230 nan 0.000 0.432 425 L N -0.841 120.290 121.223 -0.152 0.000 2.017 425 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 425 L C 2.673 179.536 176.870 -0.010 0.000 1.073 425 L CA 1.335 56.079 54.840 -0.160 0.000 0.745 425 L CB -0.909 40.994 42.059 -0.259 0.000 0.894 425 L HN 0.363 nan 8.230 nan 0.000 0.432 426 A N -0.036 122.773 122.820 -0.019 0.000 1.908 426 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 426 A C 2.108 179.701 177.584 0.016 0.000 1.181 426 A CA 2.071 54.104 52.037 -0.007 0.000 0.627 426 A CB -0.649 18.343 19.000 -0.014 0.000 0.818 426 A HN 0.499 nan 8.150 nan 0.000 0.445 427 N N -1.459 117.281 118.700 0.067 0.000 2.216 427 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 427 N C 1.604 177.131 175.510 0.029 0.000 1.017 427 N CA 1.437 54.551 53.050 0.108 0.000 0.861 427 N CB -0.347 38.276 38.487 0.227 0.000 0.986 427 N HN 0.598 nan 8.380 nan 0.000 0.428 428 F N 2.193 121.990 119.950 -0.254 0.000 2.075 428 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 428 F C 2.085 177.685 175.800 -0.333 0.000 1.113 428 F CA 1.241 58.914 58.000 -0.545 0.000 1.218 428 F CB -0.280 38.419 39.000 -0.502 0.000 0.984 428 F HN -0.112 nan 8.300 nan 0.000 0.472 429 L N 0.184 121.387 121.223 -0.034 0.000 2.056 429 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 429 L C 2.824 179.546 176.870 -0.246 0.000 1.078 429 L CA 1.078 55.823 54.840 -0.159 0.000 0.749 429 L CB -1.283 40.758 42.059 -0.030 0.000 0.901 429 L HN 0.239 nan 8.230 nan 0.000 0.433 430 A N -0.726 122.000 122.820 -0.157 0.000 1.933 430 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 430 A C 2.315 179.811 177.584 -0.147 0.000 1.175 430 A CA 1.188 53.145 52.037 -0.133 0.000 0.628 430 A CB -0.315 18.644 19.000 -0.069 0.000 0.814 430 A HN 0.381 nan 8.150 nan 0.000 0.444 431 Q N -0.328 119.380 119.800 -0.154 0.000 2.079 431 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 431 Q C 2.419 178.210 176.000 -0.348 0.000 0.974 431 Q CA 2.205 57.957 55.803 -0.084 0.000 0.840 431 Q CB -0.909 27.938 28.738 0.182 0.000 0.898 431 Q HN 0.881 nan 8.270 nan 0.000 0.430 432 T N -1.746 112.407 114.554 -0.668 0.000 2.857 432 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 432 T C 1.725 176.195 174.700 -0.384 0.000 1.048 432 T CA 1.195 62.892 62.100 -0.673 0.000 1.139 432 T CB -0.091 68.293 68.868 -0.807 0.000 0.874 432 T HN 0.295 nan 8.240 nan 0.000 0.455 433 E N 1.473 121.478 120.200 -0.326 0.000 2.085 433 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 433 E C 2.456 178.944 176.600 -0.188 0.000 0.994 433 E CA 1.164 57.411 56.400 -0.256 0.000 0.801 433 E CB -0.438 29.128 29.700 -0.223 0.000 0.743 433 E HN 0.655 nan 8.360 nan 0.000 0.453 434 A N 0.910 123.646 122.820 -0.141 0.000 1.877 434 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 434 A C 2.202 179.788 177.584 0.002 0.000 1.186 434 A CA 1.260 53.258 52.037 -0.064 0.000 0.620 434 A CB -0.736 18.276 19.000 0.020 0.000 0.822 434 A HN 0.292 nan 8.150 nan 0.000 0.443 435 L N -1.030 120.166 121.223 -0.045 0.000 2.131 435 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 435 L C 2.810 179.647 176.870 -0.055 0.000 1.092 435 L CA 1.408 56.197 54.840 -0.085 0.000 0.759 435 L CB -0.401 41.521 42.059 -0.229 0.000 0.903 435 L HN 0.496 nan 8.230 nan 0.000 0.435 436 M N 0.172 119.716 119.600 -0.092 0.000 2.134 436 M HA -0.175 4.305 4.480 -0.001 0.000 0.262 436 M C 2.282 178.567 176.300 -0.026 0.000 1.076 436 M CA 1.842 57.106 55.300 -0.059 0.000 1.143 436 M CB -0.335 32.190 32.600 -0.124 0.000 1.346 436 M HN 0.129 nan 8.290 nan 0.000 0.421 437 K N -0.350 120.014 120.400 -0.059 0.000 2.076 437 K HA 0.064 4.384 4.320 -0.001 0.000 0.204 437 K C 0.964 177.571 176.600 0.011 0.000 1.051 437 K CA 1.087 57.352 56.287 -0.037 0.000 0.949 437 K CB -0.234 32.217 32.500 -0.083 0.000 0.726 437 K HN 0.557 nan 8.250 nan 0.000 0.443 438 G N 1.142 109.958 108.800 0.027 0.000 2.692 438 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.248 438 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.248 438 G C -0.921 174.015 174.900 0.059 0.000 1.340 438 G CA 0.217 45.380 45.100 0.106 0.000 0.896 438 G HN 0.382 nan 8.290 nan 0.000 0.570 439 K N -0.365 120.126 120.400 0.151 0.000 2.581 439 K HA 0.543 4.863 4.320 -0.001 0.000 0.249 439 K C 0.475 177.157 176.600 0.137 0.000 0.966 439 K CA 0.066 56.421 56.287 0.113 0.000 0.811 439 K CB 1.242 33.812 32.500 0.117 0.000 1.223 439 K HN 1.270 nan 8.250 nan 0.000 0.438 440 S N 2.137 117.887 115.700 0.084 0.000 2.624 440 S HA 0.100 4.570 4.470 -0.001 0.000 0.263 440 S C 1.126 175.762 174.600 0.061 0.000 1.287 440 S CA 0.007 58.249 58.200 0.069 0.000 0.990 440 S CB 1.181 64.411 63.200 0.050 0.000 0.950 440 S HN 0.590 nan 8.310 nan 0.000 0.561 441 T N 1.047 115.628 114.554 0.044 0.000 2.665 441 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 441 T C 1.694 176.412 174.700 0.032 0.000 1.035 441 T CA 2.078 64.198 62.100 0.032 0.000 1.151 441 T CB -0.609 68.271 68.868 0.019 0.000 0.862 441 T HN 0.758 nan 8.240 nan 0.000 0.438 442 E N 1.129 121.346 120.200 0.029 0.000 2.047 442 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 442 E C 2.219 178.835 176.600 0.027 0.000 0.987 442 E CA 1.284 57.699 56.400 0.024 0.000 0.799 442 E CB -0.174 29.538 29.700 0.021 0.000 0.752 442 E HN 0.592 nan 8.360 nan 0.000 0.449 443 E N -0.115 120.104 120.200 0.031 0.000 2.118 443 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 443 E C 2.004 178.626 176.600 0.036 0.000 0.992 443 E CA 1.041 57.459 56.400 0.029 0.000 0.804 443 E CB -0.220 29.497 29.700 0.029 0.000 0.741 443 E HN 0.310 nan 8.360 nan 0.000 0.458 444 A N 1.634 124.484 122.820 0.049 0.000 1.969 444 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 444 A C 2.128 179.738 177.584 0.043 0.000 1.169 444 A CA 1.344 53.416 52.037 0.058 0.000 0.635 444 A CB -0.405 18.641 19.000 0.076 0.000 0.810 444 A HN 0.095 nan 8.150 nan 0.000 0.445 445 R N 0.182 120.702 120.500 0.034 0.000 2.066 445 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 445 R C 1.973 178.286 176.300 0.022 0.000 1.131 445 R CA 1.696 57.812 56.100 0.027 0.000 0.955 445 R CB -0.256 30.057 30.300 0.022 0.000 0.851 445 R HN 0.502 nan 8.270 nan 0.000 0.432 446 K N 0.417 120.829 120.400 0.020 0.000 2.063 446 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 446 K C 2.044 178.653 176.600 0.015 0.000 1.048 446 K CA 1.938 58.234 56.287 0.015 0.000 0.928 446 K CB -0.120 32.388 32.500 0.013 0.000 0.713 446 K HN 0.391 nan 8.250 nan 0.000 0.442 447 E N 1.086 121.298 120.200 0.019 0.000 2.031 447 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 447 E C 2.176 178.787 176.600 0.019 0.000 0.994 447 E CA 1.075 57.485 56.400 0.018 0.000 0.800 447 E CB -0.168 29.547 29.700 0.024 0.000 0.752 447 E HN 0.214 nan 8.360 nan 0.000 0.447 448 L N 0.731 121.969 121.223 0.025 0.000 2.046 448 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 448 L C 2.777 179.657 176.870 0.017 0.000 1.077 448 L CA 1.167 56.021 54.840 0.024 0.000 0.747 448 L CB -0.336 41.741 42.059 0.030 0.000 0.896 448 L HN 0.160 nan 8.230 nan 0.000 0.432 449 Q N 0.351 120.160 119.800 0.016 0.000 2.084 449 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 449 Q C 2.131 178.136 176.000 0.010 0.000 0.978 449 Q CA 2.095 57.905 55.803 0.012 0.000 0.844 449 Q CB -0.281 28.464 28.738 0.011 0.000 0.898 449 Q HN 0.435 nan 8.270 nan 0.000 0.426 450 A N -0.102 122.723 122.820 0.009 0.000 2.070 450 A HA 0.085 4.405 4.320 -0.001 0.000 0.220 450 A C 1.979 179.566 177.584 0.006 0.000 1.159 450 A CA 1.386 53.427 52.037 0.006 0.000 0.656 450 A CB -0.740 18.263 19.000 0.005 0.000 0.800 450 A HN 0.466 nan 8.150 nan 0.000 0.453 451 A N -1.170 121.654 122.820 0.008 0.000 2.327 451 A HA 0.435 4.755 4.320 -0.001 0.000 0.228 451 A C 1.581 179.169 177.584 0.006 0.000 1.275 451 A CA 0.868 52.909 52.037 0.007 0.000 0.875 451 A CB -1.276 17.730 19.000 0.009 0.000 0.925 451 A HN 1.792 nan 8.150 nan 0.000 0.493 452 G N 0.084 108.887 108.800 0.006 0.000 2.249 452 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.273 452 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.273 452 G C 0.105 175.009 174.900 0.006 0.000 1.036 452 G CA 0.446 45.549 45.100 0.005 0.000 0.824 452 G HN 0.469 nan 8.290 nan 0.000 0.504 453 K N 0.891 121.297 120.400 0.009 0.000 2.298 453 K HA 0.374 4.694 4.320 -0.001 0.000 0.280 453 K C 1.209 177.815 176.600 0.009 0.000 1.032 453 K CA 0.343 56.636 56.287 0.010 0.000 0.958 453 K CB 1.202 33.710 32.500 0.014 0.000 0.978 453 K HN 0.594 nan 8.250 nan 0.000 0.472 454 S N 2.255 117.960 115.700 0.008 0.000 2.579 454 S HA 0.105 4.574 4.470 -0.001 0.000 0.275 454 S C -1.769 172.837 174.600 0.010 0.000 1.345 454 S CA -1.030 57.174 58.200 0.008 0.000 1.031 454 S CB 0.849 64.053 63.200 0.007 0.000 0.892 454 S HN 0.287 nan 8.310 nan 0.000 0.529 455 P HA -0.173 nan 4.420 nan 0.000 0.216 455 P C 1.423 178.731 177.300 0.013 0.000 1.154 455 P CA 1.575 64.682 63.100 0.011 0.000 0.865 455 P CB 0.064 31.769 31.700 0.009 0.000 0.789 456 E N -0.742 119.465 120.200 0.011 0.000 2.047 456 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 456 E C 1.564 178.174 176.600 0.016 0.000 0.987 456 E CA 1.251 57.659 56.400 0.013 0.000 0.799 456 E CB -0.348 29.358 29.700 0.010 0.000 0.752 456 E HN 0.100 nan 8.360 nan 0.000 0.449 457 D N 0.552 120.960 120.400 0.014 0.000 2.117 457 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 457 D C 2.024 178.338 176.300 0.023 0.000 0.987 457 D CA 0.558 54.568 54.000 0.016 0.000 0.829 457 D CB -0.216 40.591 40.800 0.011 0.000 0.961 457 D HN 0.202 nan 8.370 nan 0.000 0.460 458 L N 0.189 121.426 121.223 0.022 0.000 1.994 458 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 458 L C 2.414 179.305 176.870 0.035 0.000 1.071 458 L CA 1.317 56.174 54.840 0.027 0.000 0.745 458 L CB -0.220 41.852 42.059 0.022 0.000 0.892 458 L HN 0.032 nan 8.230 nan 0.000 0.431 459 M N 0.314 119.931 119.600 0.029 0.000 2.082 459 M HA -0.324 4.156 4.480 -0.001 0.000 0.258 459 M C 2.236 178.564 176.300 0.047 0.000 1.069 459 M CA 2.715 58.033 55.300 0.030 0.000 1.102 459 M CB -0.233 32.380 32.600 0.021 0.000 1.336 459 M HN 0.326 nan 8.290 nan 0.000 0.404 460 K N -0.371 120.061 120.400 0.053 0.000 2.211 460 K HA -0.150 4.170 4.320 -0.001 0.000 0.203 460 K C 1.593 178.285 176.600 0.153 0.000 1.050 460 K CA 1.509 57.845 56.287 0.081 0.000 0.945 460 K CB -0.395 32.136 32.500 0.052 0.000 0.732 460 K HN 0.421 nan 8.250 nan 0.000 0.451 461 L N 0.270 121.568 121.223 0.125 0.000 2.470 461 L HA 0.199 4.539 4.340 -0.001 0.000 0.219 461 L C 1.759 178.737 176.870 0.181 0.000 1.071 461 L CA 0.544 55.486 54.840 0.170 0.000 0.850 461 L CB -0.377 41.724 42.059 0.070 0.000 1.040 461 L HN 0.233 nan 8.230 nan 0.000 0.475 462 L N 1.804 123.086 121.223 0.098 0.000 1.997 462 L HA -0.185 4.155 4.340 -0.001 0.000 0.227 462 L C -0.638 176.248 176.870 0.026 0.000 1.087 462 L CA 2.885 57.759 54.840 0.057 0.000 0.797 462 L CB -2.041 40.037 42.059 0.033 0.000 0.902 462 L HN 0.252 nan 8.230 nan 0.000 0.441 463 P HA -0.193 nan 4.420 nan 0.000 0.219 463 P C 1.258 178.445 177.300 -0.189 0.000 1.146 463 P CA 1.793 64.811 63.100 -0.138 0.000 0.808 463 P CB -0.539 31.025 31.700 -0.226 0.000 0.779 464 H N 0.057 119.106 119.070 -0.035 0.000 2.491 464 H HA 0.055 4.611 4.556 -0.001 0.000 0.290 464 H C 1.578 176.854 175.328 -0.088 0.000 1.050 464 H CA 0.899 56.910 56.048 -0.061 0.000 1.309 464 H CB 0.040 29.779 29.762 -0.038 0.000 1.392 464 H HN 0.192 nan 8.280 nan 0.000 0.554 465 K N 1.135 121.578 120.400 0.071 0.000 2.444 465 K HA 0.128 4.448 4.320 -0.001 0.000 0.193 465 K C 0.310 176.971 176.600 0.102 0.000 1.024 465 K CA 0.018 56.359 56.287 0.090 0.000 1.077 465 K CB 0.652 33.222 32.500 0.115 0.000 0.833 465 K HN -0.007 nan 8.250 nan 0.000 0.517 466 V N 2.029 121.943 119.914 -0.001 0.000 2.498 466 V HA 0.212 4.332 4.120 -0.001 0.000 0.279 466 V C -0.142 175.926 176.094 -0.043 0.000 1.048 466 V CA -0.400 61.927 62.300 0.044 0.000 0.967 466 V CB 0.376 32.200 31.823 0.002 0.000 0.988 466 V HN -0.018 nan 8.190 nan 0.000 0.473 467 F N 2.827 122.797 119.950 0.033 0.000 2.388 467 F HA 0.381 4.908 4.527 -0.000 0.000 0.358 467 F C 1.343 177.170 175.800 0.046 0.000 1.122 467 F CA -0.352 57.680 58.000 0.052 0.000 1.056 467 F CB 1.580 40.616 39.000 0.061 0.000 1.155 467 F HN 0.569 nan 8.300 nan 0.000 0.461 468 E N 2.452 122.744 120.200 0.154 0.000 2.285 468 E HA 0.098 4.447 4.350 -0.001 0.000 0.194 468 E C 1.615 178.287 176.600 0.121 0.000 0.997 468 E CA 0.465 56.929 56.400 0.107 0.000 0.845 468 E CB 0.032 29.765 29.700 0.056 0.000 0.782 468 E HN 0.954 nan 8.360 nan 0.000 0.491 469 G N 2.065 110.964 108.800 0.164 0.000 2.578 469 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.275 469 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.275 469 G C 0.232 175.171 174.900 0.066 0.000 1.271 469 G CA 0.158 45.329 45.100 0.119 0.000 0.941 469 G HN 0.345 nan 8.290 nan 0.000 0.564 470 N N -1.361 117.371 118.700 0.053 0.000 2.776 470 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 470 N C 0.187 175.698 175.510 0.002 0.000 1.111 470 N CA 1.787 54.866 53.050 0.048 0.000 0.711 470 N CB -0.758 37.766 38.487 0.062 0.000 1.065 470 N HN 0.861 nan 8.380 nan 0.000 0.556 471 R N 0.798 121.283 120.500 -0.025 0.000 2.215 471 R HA 0.351 4.690 4.340 -0.001 0.000 0.337 471 R C -2.193 174.053 176.300 -0.090 0.000 1.010 471 R CA -1.507 54.544 56.100 -0.081 0.000 0.871 471 R CB 1.046 31.286 30.300 -0.100 0.000 1.134 471 R HN 0.162 nan 8.270 nan 0.000 0.477 472 P HA 0.044 nan 4.420 nan 0.000 0.276 472 P C -0.651 176.626 177.300 -0.039 0.000 1.230 472 P CA -0.111 62.969 63.100 -0.034 0.000 0.776 472 P CB 1.412 33.102 31.700 -0.016 0.000 0.888 473 T N -0.675 113.897 114.554 0.029 0.000 2.868 473 T HA 0.448 4.797 4.350 -0.001 0.000 0.306 473 T C -0.608 174.178 174.700 0.144 0.000 1.224 473 T CA -0.988 61.148 62.100 0.060 0.000 1.012 473 T CB 0.998 69.810 68.868 -0.094 0.000 1.221 473 T HN 0.253 nan 8.240 nan 0.000 0.499 474 N N 0.204 119.035 118.700 0.217 0.000 2.443 474 N HA 0.609 5.349 4.740 -0.001 0.000 0.295 474 N C -0.990 174.666 175.510 0.243 0.000 1.076 474 N CA -0.787 52.423 53.050 0.267 0.000 0.919 474 N CB 1.502 40.178 38.487 0.316 0.000 1.176 474 N HN 0.529 nan 8.380 nan 0.000 0.487 475 S N 1.643 117.489 115.700 0.242 0.000 2.596 475 S HA 0.459 4.929 4.470 -0.001 0.000 0.318 475 S C -0.612 174.213 174.600 0.375 0.000 1.097 475 S CA -0.518 57.846 58.200 0.275 0.000 1.080 475 S CB 0.295 63.586 63.200 0.152 0.000 0.991 475 S HN 0.351 nan 8.310 nan 0.000 0.471 476 I N 3.863 124.699 120.570 0.444 0.000 2.359 476 I HA 0.411 4.581 4.170 -0.001 0.000 0.284 476 I C -0.717 175.600 176.117 0.333 0.000 1.018 476 I CA -0.631 60.901 61.300 0.386 0.000 1.173 476 I CB 1.369 39.593 38.000 0.373 0.000 1.326 476 I HN 0.230 nan 8.210 nan 0.000 0.462 477 V N 7.032 127.070 119.914 0.208 0.000 2.581 477 V HA 0.576 4.695 4.120 -0.001 0.000 0.303 477 V C -0.511 175.609 176.094 0.043 0.000 1.041 477 V CA -0.680 61.563 62.300 -0.095 0.000 0.907 477 V CB 1.571 33.336 31.823 -0.098 0.000 0.994 477 V HN 0.528 nan 8.190 nan 0.000 0.442 478 F N -0.178 119.774 119.950 0.004 0.000 2.578 478 F HA 0.564 5.091 4.527 -0.000 0.000 0.311 478 F C 1.110 176.922 175.800 0.019 0.000 1.094 478 F CA -0.838 57.173 58.000 0.018 0.000 0.923 478 F CB 1.075 40.077 39.000 0.004 0.000 1.230 478 F HN 0.322 nan 8.300 nan 0.000 0.450 479 T N -0.265 114.401 114.554 0.187 0.000 2.649 479 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 479 T C 0.306 175.070 174.700 0.107 0.000 1.036 479 T CA 2.097 64.262 62.100 0.108 0.000 1.157 479 T CB -0.223 68.717 68.868 0.120 0.000 0.861 479 T HN 0.656 nan 8.240 nan 0.000 0.445 480 K N -0.453 120.071 120.400 0.207 0.000 2.578 480 K HA 0.409 4.729 4.320 -0.001 0.000 0.269 480 K C -2.102 174.675 176.600 0.296 0.000 0.941 480 K CA -0.755 55.650 56.287 0.198 0.000 0.847 480 K CB 1.341 33.917 32.500 0.127 0.000 1.397 480 K HN -0.056 nan 8.250 nan 0.000 0.422 481 L N 4.206 125.605 121.223 0.293 0.000 2.387 481 L HA 0.280 4.620 4.340 -0.001 0.000 0.267 481 L C -0.377 176.579 176.870 0.144 0.000 1.197 481 L CA 0.351 55.338 54.840 0.245 0.000 1.070 481 L CB -0.102 42.133 42.059 0.295 0.000 1.349 481 L HN 0.703 nan 8.230 nan 0.000 0.422 482 T N 0.634 115.223 114.554 0.058 0.000 2.912 482 T HA 0.514 4.864 4.350 -0.001 0.000 0.280 482 T C -1.802 172.770 174.700 -0.213 0.000 0.989 482 T CA -1.846 60.188 62.100 -0.111 0.000 0.995 482 T CB 1.224 70.064 68.868 -0.047 0.000 1.077 482 T HN 0.172 nan 8.240 nan 0.000 0.531 483 P HA -0.047 nan 4.420 nan 0.000 0.216 483 P C 1.180 178.393 177.300 -0.144 0.000 1.153 483 P CA 0.785 63.712 63.100 -0.288 0.000 0.858 483 P CB -0.125 31.367 31.700 -0.347 0.000 0.789 484 F N 0.113 119.920 119.950 -0.237 0.000 2.060 484 F HA -0.172 4.355 4.527 -0.000 0.000 0.295 484 F C 2.087 177.790 175.800 -0.161 0.000 1.120 484 F CA 1.455 59.335 58.000 -0.200 0.000 1.205 484 F CB -0.726 38.116 39.000 -0.264 0.000 0.986 484 F HN -0.270 nan 8.300 nan 0.000 0.470 485 I N 0.282 120.932 120.570 0.134 0.000 2.163 485 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 485 I C 2.520 178.521 176.117 -0.192 0.000 1.085 485 I CA 1.300 62.588 61.300 -0.021 0.000 1.347 485 I CB -1.519 36.470 38.000 -0.017 0.000 1.044 485 I HN 0.294 nan 8.210 nan 0.000 0.408 486 L N 1.633 122.753 121.223 -0.170 0.000 2.013 486 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 486 L C 2.400 179.242 176.870 -0.047 0.000 1.073 486 L CA 2.453 57.208 54.840 -0.142 0.000 0.753 486 L CB -1.293 40.704 42.059 -0.103 0.000 0.890 486 L HN 0.228 nan 8.230 nan 0.000 0.432 487 G N -1.462 107.302 108.800 -0.060 0.000 2.422 487 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 487 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 487 G C 1.590 176.487 174.900 -0.005 0.000 1.146 487 G CA 0.811 45.966 45.100 0.091 0.000 0.769 487 G HN 0.684 nan 8.290 nan 0.000 0.547 488 A N 0.673 123.379 122.820 -0.190 0.000 1.877 488 A HA 0.091 4.411 4.320 -0.001 0.000 0.216 488 A C 2.434 179.973 177.584 -0.074 0.000 1.186 488 A CA 1.262 53.207 52.037 -0.154 0.000 0.620 488 A CB -0.429 18.445 19.000 -0.209 0.000 0.822 488 A HN 0.346 nan 8.150 nan 0.000 0.443 489 L N -0.528 120.631 121.223 -0.106 0.000 2.046 489 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 489 L C 2.496 179.410 176.870 0.073 0.000 1.077 489 L CA 1.259 56.029 54.840 -0.117 0.000 0.747 489 L CB -0.599 41.338 42.059 -0.204 0.000 0.896 489 L HN 0.389 nan 8.230 nan 0.000 0.432 490 I N 0.093 120.833 120.570 0.284 0.000 2.163 490 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 490 I C 2.835 179.217 176.117 0.442 0.000 1.085 490 I CA 1.349 62.978 61.300 0.547 0.000 1.347 490 I CB -0.578 37.745 38.000 0.539 0.000 1.044 490 I HN 0.201 nan 8.210 nan 0.000 0.408 491 A N 0.529 123.470 122.820 0.203 0.000 1.933 491 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 491 A C 2.418 179.905 177.584 -0.163 0.000 1.175 491 A CA 1.852 53.843 52.037 -0.077 0.000 0.628 491 A CB -0.677 18.186 19.000 -0.228 0.000 0.814 491 A HN 0.487 nan 8.150 nan 0.000 0.444 492 M N -1.447 118.116 119.600 -0.062 0.000 2.082 492 M HA -0.241 4.239 4.480 -0.001 0.000 0.258 492 M C 2.056 178.350 176.300 -0.010 0.000 1.071 492 M CA 2.135 57.392 55.300 -0.070 0.000 1.103 492 M CB -0.378 32.129 32.600 -0.155 0.000 1.307 492 M HN 0.557 nan 8.290 nan 0.000 0.409 493 Y N 0.127 120.410 120.300 -0.028 0.000 2.352 493 Y HA -0.202 4.347 4.550 -0.001 0.000 0.292 493 Y C 2.292 178.250 175.900 0.096 0.000 1.136 493 Y CA 0.907 58.937 58.100 -0.117 0.000 1.227 493 Y CB -0.115 37.926 38.460 -0.698 0.000 0.991 493 Y HN 0.422 nan 8.280 nan 0.000 0.545 494 E N -0.552 119.858 120.200 0.350 0.000 2.077 494 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 494 E C 1.727 178.529 176.600 0.337 0.000 0.989 494 E CA 1.197 57.842 56.400 0.408 0.000 0.800 494 E CB -0.120 29.784 29.700 0.340 0.000 0.746 494 E HN 0.559 nan 8.360 nan 0.000 0.452 495 H N 0.454 119.599 119.070 0.125 0.000 2.462 495 H HA -0.022 4.534 4.556 -0.001 0.000 0.292 495 H C 1.927 177.221 175.328 -0.056 0.000 1.049 495 H CA 0.939 56.900 56.048 -0.146 0.000 1.334 495 H CB -0.085 29.153 29.762 -0.874 0.000 1.404 495 H HN 0.121 nan 8.280 nan 0.000 0.544 496 K N 1.226 121.710 120.400 0.139 0.000 2.026 496 K HA -0.098 4.222 4.320 -0.001 0.000 0.208 496 K C 2.025 178.707 176.600 0.136 0.000 1.048 496 K CA 1.221 57.581 56.287 0.122 0.000 0.929 496 K CB -0.151 32.453 32.500 0.173 0.000 0.713 496 K HN 0.144 nan 8.250 nan 0.000 0.439 497 I N 0.740 121.436 120.570 0.210 0.000 2.208 497 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 497 I C 2.415 178.660 176.117 0.214 0.000 1.097 497 I CA 1.365 62.795 61.300 0.217 0.000 1.363 497 I CB -0.414 37.769 38.000 0.305 0.000 1.051 497 I HN 0.214 nan 8.210 nan 0.000 0.413 498 F N 1.455 121.522 119.950 0.194 0.000 2.146 498 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 498 F C 2.312 178.189 175.800 0.128 0.000 1.096 498 F CA 1.474 59.607 58.000 0.222 0.000 1.275 498 F CB -0.359 38.872 39.000 0.385 0.000 1.008 498 F HN -0.250 nan 8.300 nan 0.000 0.480 499 V N 0.754 120.712 119.914 0.073 0.000 2.407 499 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 499 V C 2.310 178.238 176.094 -0.277 0.000 1.055 499 V CA 2.218 64.470 62.300 -0.080 0.000 1.049 499 V CB -0.838 31.027 31.823 0.070 0.000 0.662 499 V HN 0.423 nan 8.190 nan 0.000 0.455 500 Q N 0.086 119.704 119.800 -0.305 0.000 2.050 500 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 500 Q C 2.445 178.046 176.000 -0.666 0.000 0.980 500 Q CA 1.650 57.040 55.803 -0.688 0.000 0.840 500 Q CB -0.605 27.683 28.738 -0.750 0.000 0.898 500 Q HN 0.704 nan 8.270 nan 0.000 0.424 501 G N 0.631 109.283 108.800 -0.247 0.000 2.469 501 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.219 501 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.219 501 G C 1.535 176.351 174.900 -0.142 0.000 1.150 501 G CA 1.100 46.171 45.100 -0.048 0.000 0.763 501 G HN 0.219 nan 8.290 nan 0.000 0.561 502 V N 0.480 120.192 119.914 -0.336 0.000 2.343 502 V HA -0.177 3.943 4.120 -0.001 0.000 0.247 502 V C 3.037 179.012 176.094 -0.199 0.000 1.051 502 V CA 1.547 63.677 62.300 -0.283 0.000 1.036 502 V CB -0.446 31.149 31.823 -0.379 0.000 0.654 502 V HN 0.258 nan 8.190 nan 0.000 0.451 503 V N -1.553 118.180 119.914 -0.302 0.000 2.407 503 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 503 V C 2.056 178.008 176.094 -0.238 0.000 1.055 503 V CA 1.585 63.692 62.300 -0.321 0.000 1.049 503 V CB -0.599 30.934 31.823 -0.483 0.000 0.662 503 V HN 0.662 nan 8.190 nan 0.000 0.455 504 W N -0.557 120.666 121.300 -0.128 0.000 3.180 504 W HA 0.204 4.864 4.660 -0.001 0.000 0.254 504 W C 1.345 177.857 176.519 -0.013 0.000 1.318 504 W CA 0.383 57.680 57.345 -0.081 0.000 1.608 504 W CB -0.807 28.669 29.460 0.028 0.000 1.124 504 W HN 0.490 nan 8.180 nan 0.000 0.694 505 D N 0.536 121.009 120.400 0.122 0.000 2.882 505 D HA -0.221 4.418 4.640 -0.001 0.000 0.229 505 D C 0.209 176.572 176.300 0.106 0.000 1.167 505 D CA 0.970 55.018 54.000 0.080 0.000 0.759 505 D CB -1.302 39.539 40.800 0.068 0.000 1.088 505 D HN 0.306 nan 8.370 nan 0.000 0.425 506 I N -3.645 117.012 120.570 0.145 0.000 3.062 506 I HA 0.376 4.546 4.170 -0.001 0.000 0.318 506 I C 0.437 176.602 176.117 0.080 0.000 1.026 506 I CA -0.932 60.438 61.300 0.118 0.000 1.096 506 I CB 1.338 39.426 38.000 0.147 0.000 1.348 506 I HN -0.022 nan 8.210 nan 0.000 0.543 507 N N 1.722 120.471 118.700 0.083 0.000 2.589 507 N HA 0.166 4.906 4.740 -0.001 0.000 0.232 507 N C 0.132 175.634 175.510 -0.014 0.000 1.015 507 N CA -0.285 52.817 53.050 0.087 0.000 0.931 507 N CB 0.842 39.426 38.487 0.162 0.000 1.150 507 N HN 0.652 nan 8.380 nan 0.000 0.512 508 S N 2.421 117.974 115.700 -0.244 0.000 2.537 508 S HA -0.022 4.447 4.470 -0.001 0.000 0.240 508 S C 0.574 174.844 174.600 -0.550 0.000 0.981 508 S CA 0.714 58.625 58.200 -0.483 0.000 0.948 508 S CB -0.102 62.608 63.200 -0.817 0.000 0.759 508 S HN 0.590 nan 8.310 nan 0.000 0.531 509 F N 0.941 121.023 119.950 0.219 0.000 2.682 509 F HA 0.229 4.756 4.527 -0.001 0.000 0.308 509 F C 0.823 176.698 175.800 0.126 0.000 1.093 509 F CA -0.815 57.317 58.000 0.219 0.000 1.244 509 F CB 0.267 39.405 39.000 0.230 0.000 1.052 509 F HN 0.121 nan 8.300 nan 0.000 0.573 510 D N -0.237 120.257 120.400 0.157 0.000 2.564 510 D HA 0.290 4.930 4.640 -0.001 0.000 0.273 510 D C -0.122 176.098 176.300 -0.133 0.000 1.192 510 D CA -0.531 53.436 54.000 -0.055 0.000 1.080 510 D CB 0.392 41.132 40.800 -0.100 0.000 1.160 510 D HN 0.033 nan 8.370 nan 0.000 0.607 511 Q N -1.013 118.563 119.800 -0.373 0.000 3.693 511 Q HA 0.109 4.449 4.340 -0.001 0.000 0.226 511 Q C -0.885 174.979 176.000 -0.226 0.000 0.757 511 Q CA -0.520 55.159 55.803 -0.207 0.000 0.891 511 Q CB -1.298 27.365 28.738 -0.125 0.000 1.561 511 Q HN 0.752 nan 8.270 nan 0.000 0.390 512 W N 0.957 122.298 121.300 0.069 0.000 2.525 512 W HA 0.114 4.774 4.660 -0.000 0.000 0.259 512 W C 1.997 178.549 176.519 0.055 0.000 1.253 512 W CA 0.931 58.313 57.345 0.062 0.000 1.262 512 W CB 0.143 29.642 29.460 0.064 0.000 1.122 512 W HN 0.638 nan 8.180 nan 0.000 0.607 513 G N 0.810 109.740 108.800 0.216 0.000 2.527 513 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 513 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 513 G C 1.370 176.326 174.900 0.092 0.000 1.117 513 G CA 1.452 46.635 45.100 0.138 0.000 0.759 513 G HN 0.330 nan 8.290 nan 0.000 0.556 514 V N -2.868 117.095 119.914 0.083 0.000 3.235 514 V HA 0.169 4.288 4.120 -0.001 0.000 0.259 514 V C 2.016 178.154 176.094 0.074 0.000 1.133 514 V CA 1.398 63.730 62.300 0.053 0.000 1.128 514 V CB -0.110 31.725 31.823 0.020 0.000 0.757 514 V HN 0.356 nan 8.190 nan 0.000 0.469 515 E N 0.460 120.734 120.200 0.123 0.000 2.031 515 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 515 E C 2.096 178.747 176.600 0.087 0.000 0.994 515 E CA 1.682 58.157 56.400 0.125 0.000 0.800 515 E CB -0.256 29.556 29.700 0.186 0.000 0.752 515 E HN 0.510 nan 8.360 nan 0.000 0.447 516 L N 0.863 122.134 121.223 0.080 0.000 1.990 516 L HA -0.152 4.187 4.340 -0.001 0.000 0.213 516 L C 2.240 179.136 176.870 0.044 0.000 1.072 516 L CA 2.433 57.307 54.840 0.057 0.000 0.755 516 L CB -1.159 40.929 42.059 0.048 0.000 0.889 516 L HN 0.159 nan 8.230 nan 0.000 0.432 517 G N -1.210 107.612 108.800 0.037 0.000 2.440 517 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.218 517 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.218 517 G C 1.774 176.691 174.900 0.027 0.000 1.154 517 G CA 0.990 46.105 45.100 0.024 0.000 0.767 517 G HN 0.436 nan 8.290 nan 0.000 0.552 518 K N -0.107 120.314 120.400 0.035 0.000 2.026 518 K HA -0.089 4.231 4.320 -0.001 0.000 0.208 518 K C 2.724 179.348 176.600 0.039 0.000 1.048 518 K CA 1.433 57.741 56.287 0.035 0.000 0.929 518 K CB -0.165 32.361 32.500 0.042 0.000 0.713 518 K HN 0.378 nan 8.250 nan 0.000 0.439 519 Q N 0.344 120.172 119.800 0.047 0.000 2.030 519 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 519 Q C 2.133 178.162 176.000 0.048 0.000 0.986 519 Q CA 1.788 57.620 55.803 0.048 0.000 0.843 519 Q CB -0.116 28.653 28.738 0.051 0.000 0.904 519 Q HN 0.326 nan 8.270 nan 0.000 0.420 520 L N -0.128 121.123 121.223 0.048 0.000 2.201 520 L HA -0.122 4.218 4.340 -0.001 0.000 0.212 520 L C 2.378 179.275 176.870 0.044 0.000 1.105 520 L CA 0.639 55.513 54.840 0.056 0.000 0.775 520 L CB -0.566 41.521 42.059 0.046 0.000 0.913 520 L HN 0.234 nan 8.230 nan 0.000 0.440 521 A N 0.216 123.054 122.820 0.030 0.000 1.897 521 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 521 A C 2.318 179.920 177.584 0.031 0.000 1.181 521 A CA 1.079 53.129 52.037 0.021 0.000 0.620 521 A CB -0.199 18.810 19.000 0.015 0.000 0.821 521 A HN 0.221 nan 8.150 nan 0.000 0.443 522 K N -0.028 120.393 120.400 0.035 0.000 2.147 522 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 522 K C 1.742 178.370 176.600 0.046 0.000 1.049 522 K CA 1.021 57.330 56.287 0.036 0.000 0.936 522 K CB -0.191 32.329 32.500 0.034 0.000 0.722 522 K HN 0.255 nan 8.250 nan 0.000 0.446 523 K N 1.078 121.514 120.400 0.061 0.000 2.057 523 K HA -0.034 4.286 4.320 -0.001 0.000 0.207 523 K C 2.223 178.883 176.600 0.101 0.000 1.049 523 K CA 0.996 57.332 56.287 0.082 0.000 0.931 523 K CB -0.315 32.254 32.500 0.115 0.000 0.714 523 K HN 0.177 nan 8.250 nan 0.000 0.440 524 I N 1.161 121.787 120.570 0.093 0.000 2.286 524 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 524 I C 2.111 178.258 176.117 0.051 0.000 1.104 524 I CA 0.858 62.204 61.300 0.076 0.000 1.397 524 I CB -0.173 37.827 38.000 -0.000 0.000 1.072 524 I HN 0.219 nan 8.210 nan 0.000 0.417 525 E N 0.861 121.084 120.200 0.037 0.000 2.095 525 E HA -0.275 4.075 4.350 -0.001 0.000 0.212 525 E C -0.611 176.008 176.600 0.030 0.000 1.044 525 E CA 2.011 58.428 56.400 0.029 0.000 0.857 525 E CB -1.444 28.271 29.700 0.025 0.000 0.764 525 E HN 0.450 nan 8.360 nan 0.000 0.462 526 P HA -0.132 nan 4.420 nan 0.000 0.221 526 P C 0.612 177.932 177.300 0.033 0.000 1.150 526 P CA 1.284 64.402 63.100 0.030 0.000 0.800 526 P CB -0.019 31.698 31.700 0.029 0.000 0.787 527 E N -0.752 119.477 120.200 0.048 0.000 2.208 527 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 527 E C 1.628 178.254 176.600 0.043 0.000 0.988 527 E CA 0.468 56.901 56.400 0.055 0.000 0.828 527 E CB -0.518 29.239 29.700 0.096 0.000 0.763 527 E HN 0.132 nan 8.360 nan 0.000 0.478 528 L N 1.522 122.766 121.223 0.035 0.000 2.093 528 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 528 L C 0.454 177.336 176.870 0.019 0.000 1.085 528 L CA 1.257 56.113 54.840 0.025 0.000 0.755 528 L CB -0.658 41.413 42.059 0.020 0.000 0.904 528 L HN -0.010 nan 8.230 nan 0.000 0.435 529 D N 0.924 121.336 120.400 0.019 0.000 2.586 529 D HA 0.357 4.996 4.640 -0.001 0.000 0.234 529 D C 0.978 177.286 176.300 0.013 0.000 1.132 529 D CA 1.402 55.411 54.000 0.014 0.000 0.860 529 D CB 0.215 41.024 40.800 0.014 0.000 1.159 529 D HN 0.347 nan 8.370 nan 0.000 0.490 530 G N 1.715 110.520 108.800 0.008 0.000 2.655 530 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.680 530 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.680 530 G C 0.391 175.294 174.900 0.004 0.000 1.302 530 G CA -0.124 44.979 45.100 0.006 0.000 0.872 530 G HN 0.345 nan 8.290 nan 0.000 0.540 531 S N -0.258 115.444 115.700 0.002 0.000 2.539 531 S HA 0.360 4.829 4.470 -0.001 0.000 0.221 531 S C 1.036 175.639 174.600 0.005 0.000 0.987 531 S CA 0.661 58.861 58.200 -0.000 0.000 0.929 531 S CB 0.435 63.632 63.200 -0.005 0.000 0.832 531 S HN 0.949 nan 8.310 nan 0.000 0.492 532 S N 4.211 119.916 115.700 0.009 0.000 2.531 532 S HA 0.275 4.745 4.470 -0.001 0.000 0.279 532 S C -2.499 172.112 174.600 0.019 0.000 1.305 532 S CA -0.822 57.385 58.200 0.012 0.000 1.058 532 S CB 0.298 63.506 63.200 0.013 0.000 0.899 532 S HN 0.152 nan 8.310 nan 0.000 0.493 533 P HA 0.169 nan 4.420 nan 0.000 0.268 533 P C -0.750 176.572 177.300 0.037 0.000 1.204 533 P CA -0.277 62.841 63.100 0.030 0.000 0.768 533 P CB 0.393 32.109 31.700 0.026 0.000 0.842 534 V N 3.271 123.217 119.914 0.054 0.000 2.644 534 V HA 0.267 4.386 4.120 -0.001 0.000 0.295 534 V C 1.149 177.286 176.094 0.072 0.000 1.053 534 V CA 0.417 62.760 62.300 0.072 0.000 0.987 534 V CB 1.277 33.169 31.823 0.116 0.000 1.006 534 V HN 0.592 nan 8.190 nan 0.000 0.472 535 T N 0.471 115.058 114.554 0.055 0.000 3.080 535 T HA 0.007 4.357 4.350 -0.001 0.000 0.280 535 T C 1.443 176.150 174.700 0.011 0.000 0.926 535 T CA 0.617 62.738 62.100 0.036 0.000 0.883 535 T CB 0.219 69.097 68.868 0.016 0.000 1.194 535 T HN 0.806 nan 8.240 nan 0.000 0.541 536 S N 0.669 116.352 115.700 -0.028 0.000 2.593 536 S HA 0.171 4.640 4.470 -0.001 0.000 0.217 536 S C 0.574 174.996 174.600 -0.295 0.000 0.966 536 S CA -0.179 57.918 58.200 -0.170 0.000 0.914 536 S CB -0.177 62.868 63.200 -0.257 0.000 0.776 536 S HN 0.492 nan 8.310 nan 0.000 0.523 537 H N 1.486 120.561 119.070 0.007 0.000 2.896 537 H HA 0.324 4.880 4.556 -0.001 0.000 0.318 537 H C -0.421 174.909 175.328 0.004 0.000 1.409 537 H CA -0.571 55.481 56.048 0.006 0.000 1.328 537 H CB 0.428 30.194 29.762 0.007 0.000 1.940 537 H HN 0.397 nan 8.280 nan 0.000 0.665 538 D N -0.201 120.289 120.400 0.149 0.000 2.364 538 D HA -0.103 4.537 4.640 -0.001 0.000 0.236 538 D C 1.065 177.405 176.300 0.068 0.000 1.221 538 D CA 0.446 54.491 54.000 0.075 0.000 0.891 538 D CB 0.833 41.664 40.800 0.052 0.000 1.190 538 D HN 0.562 nan 8.370 nan 0.000 0.449 539 S N 0.286 116.009 115.700 0.039 0.000 2.419 539 S HA -0.236 4.234 4.470 -0.001 0.000 0.235 539 S C 1.981 176.594 174.600 0.021 0.000 1.019 539 S CA 1.330 59.549 58.200 0.031 0.000 0.982 539 S CB -0.321 62.891 63.200 0.019 0.000 0.789 539 S HN 0.594 nan 8.310 nan 0.000 0.490 540 S N 1.531 117.236 115.700 0.009 0.000 2.335 540 S HA -0.108 4.362 4.470 -0.001 0.000 0.217 540 S C 2.006 176.596 174.600 -0.016 0.000 1.032 540 S CA 1.770 59.964 58.200 -0.010 0.000 0.985 540 S CB -1.410 61.777 63.200 -0.021 0.000 0.896 540 S HN 0.650 nan 8.310 nan 0.000 0.445 541 T N 3.172 117.712 114.554 -0.023 0.000 2.685 541 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 541 T C 1.734 176.408 174.700 -0.045 0.000 1.034 541 T CA 1.789 63.843 62.100 -0.077 0.000 1.149 541 T CB -0.731 68.045 68.868 -0.153 0.000 0.860 541 T HN 0.448 nan 8.240 nan 0.000 0.449 542 N N 0.994 119.715 118.700 0.034 0.000 2.084 542 N HA -0.046 4.694 4.740 -0.001 0.000 0.190 542 N C 2.258 177.798 175.510 0.050 0.000 1.030 542 N CA 1.431 54.522 53.050 0.068 0.000 0.849 542 N CB -1.083 37.456 38.487 0.087 0.000 1.012 542 N HN 0.499 nan 8.380 nan 0.000 0.423 543 G N 1.765 110.588 108.800 0.037 0.000 2.476 543 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 543 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 543 G C 1.717 176.654 174.900 0.061 0.000 1.164 543 G CA 0.653 45.778 45.100 0.042 0.000 0.768 543 G HN 0.231 nan 8.290 nan 0.000 0.560 544 L N 0.084 121.320 121.223 0.023 0.000 2.012 544 L HA -0.058 4.282 4.340 -0.001 0.000 0.210 544 L C 2.899 179.827 176.870 0.096 0.000 1.073 544 L CA 0.858 55.719 54.840 0.035 0.000 0.748 544 L CB -0.438 41.610 42.059 -0.019 0.000 0.891 544 L HN 0.186 nan 8.230 nan 0.000 0.431 545 I N 0.152 120.751 120.570 0.049 0.000 2.151 545 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 545 I C 2.226 178.390 176.117 0.079 0.000 1.080 545 I CA 1.328 62.659 61.300 0.051 0.000 1.339 545 I CB -0.453 37.564 38.000 0.029 0.000 1.039 545 I HN 0.398 nan 8.210 nan 0.000 0.409 546 N N 0.635 119.389 118.700 0.090 0.000 2.188 546 N HA -0.198 4.542 4.740 -0.001 0.000 0.184 546 N C 1.763 177.335 175.510 0.102 0.000 1.018 546 N CA 1.248 54.347 53.050 0.082 0.000 0.858 546 N CB -0.589 37.943 38.487 0.074 0.000 0.989 546 N HN 0.328 nan 8.380 nan 0.000 0.426 547 F N 1.714 121.664 119.950 -0.001 0.000 2.134 547 F HA -0.022 4.504 4.527 -0.001 0.000 0.299 547 F C 2.088 177.887 175.800 -0.002 0.000 1.097 547 F CA 0.967 58.966 58.000 -0.002 0.000 1.264 547 F CB -0.186 38.812 39.000 -0.004 0.000 1.001 547 F HN -0.106 nan 8.300 nan 0.000 0.479 548 I N 0.402 121.067 120.570 0.159 0.000 2.179 548 I HA -0.332 3.838 4.170 -0.001 0.000 0.242 548 I C 2.365 178.452 176.117 -0.050 0.000 1.088 548 I CA 1.643 62.972 61.300 0.049 0.000 1.357 548 I CB -0.476 37.581 38.000 0.095 0.000 1.051 548 I HN 0.079 nan 8.210 nan 0.000 0.409 549 K N 0.170 120.558 120.400 -0.020 0.000 2.097 549 K HA -0.263 4.056 4.320 -0.001 0.000 0.206 549 K C 2.167 178.722 176.600 -0.076 0.000 1.049 549 K CA 1.451 57.719 56.287 -0.033 0.000 0.933 549 K CB -0.183 32.313 32.500 -0.007 0.000 0.717 549 K HN 0.360 nan 8.250 nan 0.000 0.442 550 Q N 0.354 120.083 119.800 -0.117 0.000 2.119 550 Q HA -0.170 4.170 4.340 -0.001 0.000 0.201 550 Q C 1.607 177.475 176.000 -0.220 0.000 0.972 550 Q CA 1.184 56.894 55.803 -0.155 0.000 0.847 550 Q CB 0.287 28.930 28.738 -0.158 0.000 0.903 550 Q HN 0.249 nan 8.270 nan 0.000 0.433 551 Q N 0.236 119.832 119.800 -0.340 0.000 2.425 551 Q HA -0.037 4.303 4.340 -0.001 0.000 0.204 551 Q C 1.816 177.714 176.000 -0.168 0.000 0.933 551 Q CA 0.672 56.284 55.803 -0.319 0.000 0.939 551 Q CB 0.172 28.595 28.738 -0.525 0.000 1.044 551 Q HN 0.521 nan 8.270 nan 0.000 0.513 552 R N 1.385 121.812 120.500 -0.121 0.000 2.241 552 R HA -0.087 4.253 4.340 -0.001 0.000 0.224 552 R C 0.698 176.967 176.300 -0.053 0.000 1.101 552 R CA 1.266 57.327 56.100 -0.066 0.000 0.995 552 R CB -0.081 30.193 30.300 -0.043 0.000 0.870 552 R HN 0.137 nan 8.270 nan 0.000 0.463 553 E N 0.615 120.776 120.200 -0.064 0.000 2.989 553 E HA 0.359 4.709 4.350 -0.001 0.000 0.207 553 E C -0.945 175.624 176.600 -0.052 0.000 0.989 553 E CA -0.417 55.954 56.400 -0.047 0.000 1.186 553 E CB 1.143 30.818 29.700 -0.042 0.000 1.141 553 E HN 0.318 nan 8.360 nan 0.000 0.454 554 A N 1.722 124.506 122.820 -0.059 0.000 2.288 554 A HA 0.377 4.697 4.320 -0.001 0.000 0.320 554 A C -0.299 177.264 177.584 -0.034 0.000 1.217 554 A CA -0.728 51.277 52.037 -0.054 0.000 0.840 554 A CB 1.068 20.023 19.000 -0.076 0.000 1.179 554 A HN 0.170 nan 8.150 nan 0.000 0.504 555 K N 2.857 123.242 120.400 -0.025 0.000 2.205 555 K HA 0.510 4.829 4.320 -0.001 0.000 0.279 555 K C -1.324 175.268 176.600 -0.013 0.000 1.027 555 K CA -0.202 56.076 56.287 -0.016 0.000 0.932 555 K CB 0.615 33.107 32.500 -0.012 0.000 1.032 555 K HN 0.711 nan 8.250 nan 0.000 0.466 556 I N 5.430 125.996 120.570 -0.007 0.000 2.382 556 I HA 0.125 4.294 4.170 -0.001 0.000 0.286 556 I C -0.348 175.769 176.117 0.001 0.000 1.002 556 I CA -0.365 60.933 61.300 -0.003 0.000 1.135 556 I CB 1.177 39.177 38.000 -0.001 0.000 1.288 556 I HN 0.734 nan 8.210 nan 0.000 0.448 557 Q N 0.000 119.801 119.800 0.002 0.000 2.315 557 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 557 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 557 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 557 Q HN 0.000 nan 8.270 nan 0.000 0.481