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 1bt1_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIQAPEISK cVVPPADLPP GAVVDNccPP VASNIVDYKL PAVTTMKVRP DATA SEQUENCE AAHTMDKDAI AKFAKAVELM KALPADDPRN FYQQALVHcA YCNGGYDQVN DATA SEQUENCE FPDQEIQVHN SWLFFPFHRW YLYFYERILG KLIGDPSFGL PFWNWDNPGG DATA SEQUENCE MVLPDFLNDS TSSLYDSNRN QSHLPPVVVD LGYNGADTDV TDQQRITDNL DATA SEQUENCE ALMYKQMVTN AGTAELFLGK AYRAGDAPSP GAGSIETSPH IPIHRWVGDP DATA SEQUENCE RNTNNEDMGN FYSAGRDIAF YCHHSNVDRM WTIWQQLAXX XXXRDYTDSD DATA SEQUENCE WLNATFLFYD ENGQAVKVRI GDSLDNQKMG YKYAKTPLPW L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 P HA 0.542 nan 4.420 nan 0.000 0.276 2 P C -0.473 176.799 177.300 -0.047 0.000 1.252 2 P CA -0.197 62.905 63.100 0.004 0.000 0.802 2 P CB 0.538 32.224 31.700 -0.024 0.000 1.035 3 I N -0.957 119.574 120.570 -0.065 0.000 2.428 3 I HA 0.371 4.542 4.170 0.000 0.000 0.289 3 I C 0.186 176.224 176.117 -0.132 0.000 1.019 3 I CA -0.308 60.928 61.300 -0.106 0.000 1.351 3 I CB 0.645 38.601 38.000 -0.074 0.000 1.412 3 I HN 0.359 nan 8.210 nan 0.000 0.513 4 Q N 5.124 124.862 119.800 -0.103 0.000 2.378 4 Q HA 0.827 5.168 4.340 0.000 0.000 0.276 4 Q C -0.452 175.467 176.000 -0.134 0.000 1.083 4 Q CA -1.310 54.414 55.803 -0.131 0.000 0.856 4 Q CB 1.335 30.026 28.738 -0.079 0.000 1.383 4 Q HN 0.956 nan 8.270 nan 0.000 0.458 5 A N 2.326 125.051 122.820 -0.159 0.000 2.587 5 A HA 0.215 4.535 4.320 0.000 0.000 0.235 5 A C -1.873 175.600 177.584 -0.185 0.000 1.044 5 A CA -0.663 51.282 52.037 -0.154 0.000 0.754 5 A CB -0.738 18.168 19.000 -0.156 0.000 0.968 5 A HN 0.610 nan 8.150 nan 0.000 0.509 6 P HA 0.085 nan 4.420 nan 0.000 0.269 6 P C -0.478 176.639 177.300 -0.305 0.000 1.215 6 P CA -0.094 62.741 63.100 -0.442 0.000 0.780 6 P CB 0.569 31.503 31.700 -1.277 0.000 0.898 7 E N 1.497 121.609 120.200 -0.146 0.000 2.003 7 E HA 0.110 4.460 4.350 0.000 0.000 0.279 7 E C 1.249 177.842 176.600 -0.012 0.000 1.132 7 E CA -0.219 56.142 56.400 -0.066 0.000 0.888 7 E CB -0.276 29.413 29.700 -0.018 0.000 1.056 7 E HN 0.370 nan 8.360 nan 0.000 0.399 8 I N 2.840 123.393 120.570 -0.029 0.000 2.185 8 I HA -0.356 3.814 4.170 0.000 0.000 0.246 8 I C 1.823 177.997 176.117 0.095 0.000 1.088 8 I CA 1.730 63.069 61.300 0.064 0.000 1.347 8 I CB 0.049 38.065 38.000 0.027 0.000 1.041 8 I HN 0.516 nan 8.210 nan 0.000 0.415 9 S N -0.565 115.167 115.700 0.052 0.000 2.555 9 S HA -0.080 4.390 4.470 0.000 0.000 0.230 9 S C 1.244 175.871 174.600 0.044 0.000 0.978 9 S CA 0.408 58.635 58.200 0.045 0.000 0.934 9 S CB -0.225 62.991 63.200 0.027 0.000 0.766 9 S HN 0.442 nan 8.310 nan 0.000 0.533 10 K N 0.755 121.191 120.400 0.060 0.000 2.896 10 K HA 0.304 4.624 4.320 0.000 0.000 0.210 10 K C -0.433 176.218 176.600 0.085 0.000 1.116 10 K CA -0.371 55.950 56.287 0.056 0.000 1.050 10 K CB 0.510 33.036 32.500 0.045 0.000 0.812 10 K HN 0.409 nan 8.250 nan 0.000 0.462 11 c N 1.100 119.750 118.600 0.084 0.000 2.644 11 c HA 0.232 4.803 4.570 0.000 0.000 0.417 11 c C 0.677 174.728 174.090 -0.065 0.000 1.304 11 c CA -0.520 55.808 56.329 -0.002 0.000 2.035 11 c CB -0.122 42.357 42.510 -0.052 0.000 2.673 11 c HN 0.221 nan 8.230 nan 0.000 0.602 12 V N 7.369 127.208 119.914 -0.124 0.000 2.432 12 V HA 0.380 4.500 4.120 0.000 0.000 0.271 12 V C 0.168 176.202 176.094 -0.101 0.000 1.046 12 V CA -0.003 62.245 62.300 -0.087 0.000 0.945 12 V CB 0.974 32.753 31.823 -0.074 0.000 0.992 12 V HN 0.744 nan 8.190 nan 0.000 0.471 13 V N 7.248 127.124 119.914 -0.064 0.000 2.531 13 V HA 0.474 4.594 4.120 0.000 0.000 0.301 13 V C -1.637 174.431 176.094 -0.042 0.000 1.034 13 V CA -1.184 61.082 62.300 -0.056 0.000 0.865 13 V CB 1.919 33.718 31.823 -0.041 0.000 0.995 13 V HN 0.835 nan 8.190 nan 0.000 0.424 14 P HA 0.426 nan 4.420 nan 0.000 0.276 14 P C -2.905 174.354 177.300 -0.070 0.000 1.261 14 P CA -1.852 61.214 63.100 -0.057 0.000 0.800 14 P CB 0.336 32.002 31.700 -0.058 0.000 1.066 15 P HA -0.003 nan 4.420 nan 0.000 0.265 15 P C 0.790 178.050 177.300 -0.066 0.000 1.193 15 P CA 0.349 63.396 63.100 -0.089 0.000 0.765 15 P CB 0.191 31.841 31.700 -0.084 0.000 0.823 16 A N 3.801 126.589 122.820 -0.053 0.000 1.958 16 A HA -0.201 4.119 4.320 0.000 0.000 0.221 16 A C 1.135 178.700 177.584 -0.032 0.000 1.178 16 A CA 1.895 53.911 52.037 -0.034 0.000 0.642 16 A CB -0.774 18.216 19.000 -0.017 0.000 0.816 16 A HN 0.541 nan 8.150 nan 0.000 0.453 17 D N -1.113 119.271 120.400 -0.027 0.000 2.525 17 D HA 0.253 4.893 4.640 0.000 0.000 0.229 17 D C -0.308 175.965 176.300 -0.045 0.000 1.202 17 D CA -0.340 53.645 54.000 -0.026 0.000 0.828 17 D CB 0.035 40.834 40.800 -0.002 0.000 1.008 17 D HN 0.300 nan 8.370 nan 0.000 0.493 18 L N 3.408 124.585 121.223 -0.077 0.000 2.410 18 L HA 0.184 4.524 4.340 0.000 0.000 0.273 18 L C -1.902 174.864 176.870 -0.173 0.000 1.144 18 L CA -0.986 53.763 54.840 -0.151 0.000 0.863 18 L CB 0.288 42.240 42.059 -0.179 0.000 1.140 18 L HN -0.134 nan 8.230 nan 0.000 0.463 19 P HA 0.197 nan 4.420 nan 0.000 0.272 19 P C -2.751 174.452 177.300 -0.162 0.000 1.230 19 P CA -1.235 61.776 63.100 -0.149 0.000 0.788 19 P CB -0.273 31.366 31.700 -0.101 0.000 0.949 20 P HA 0.150 nan 4.420 nan 0.000 0.276 20 P C 0.454 177.710 177.300 -0.073 0.000 1.243 20 P CA 0.426 63.476 63.100 -0.083 0.000 0.768 20 P CB 0.253 31.920 31.700 -0.054 0.000 0.856 21 G N 1.748 110.503 108.800 -0.075 0.000 2.270 21 G HA2 0.081 4.041 3.960 0.000 0.000 0.224 21 G HA3 0.081 4.041 3.960 0.000 0.000 0.224 21 G C 0.031 174.904 174.900 -0.046 0.000 1.079 21 G CA -0.183 44.891 45.100 -0.043 0.000 0.807 21 G HN 0.835 nan 8.290 nan 0.000 0.492 22 A N -0.373 122.370 122.820 -0.128 0.000 2.312 22 A HA 0.849 5.169 4.320 0.000 0.000 0.326 22 A C 1.645 179.223 177.584 -0.011 0.000 1.172 22 A CA 0.217 52.132 52.037 -0.203 0.000 0.821 22 A CB 1.320 19.880 19.000 -0.733 0.000 1.166 22 A HN 1.599 nan 8.150 nan 0.000 0.493 23 V N 1.226 121.259 119.914 0.198 0.000 2.867 23 V HA 0.026 4.147 4.120 0.000 0.000 0.260 23 V C 0.863 177.043 176.094 0.144 0.000 1.099 23 V CA 1.578 63.983 62.300 0.174 0.000 1.122 23 V CB -2.142 29.805 31.823 0.206 0.000 0.708 23 V HN 1.116 nan 8.190 nan 0.000 0.490 24 V N -1.074 118.942 119.914 0.171 0.000 3.113 24 V HA 0.841 4.961 4.120 0.000 0.000 0.316 24 V C 0.096 176.203 176.094 0.021 0.000 1.125 24 V CA -0.005 62.366 62.300 0.119 0.000 1.026 24 V CB 1.765 33.709 31.823 0.202 0.000 1.080 24 V HN 0.451 nan 8.190 nan 0.000 0.444 25 D N -0.725 119.683 120.400 0.014 0.000 2.516 25 D HA 0.250 4.890 4.640 0.000 0.000 0.241 25 D C -0.136 176.153 176.300 -0.018 0.000 1.246 25 D CA -0.095 53.891 54.000 -0.023 0.000 0.808 25 D CB 0.237 41.023 40.800 -0.023 0.000 1.147 25 D HN 0.600 nan 8.370 nan 0.000 0.527 26 N N -0.134 118.569 118.700 0.005 0.000 2.371 26 N HA 0.199 4.940 4.740 0.000 0.000 0.280 26 N C -1.198 174.323 175.510 0.018 0.000 1.084 26 N CA -0.547 52.501 53.050 -0.004 0.000 0.892 26 N CB 1.913 40.402 38.487 0.003 0.000 1.653 26 N HN 0.088 nan 8.380 nan 0.000 0.480 27 c N 1.555 120.145 118.600 -0.016 0.000 2.994 27 c HA 0.382 4.952 4.570 0.000 0.000 0.284 27 c C 0.436 174.505 174.090 -0.035 0.000 1.404 27 c CA -0.568 55.762 56.329 0.002 0.000 1.775 27 c CB -1.680 40.828 42.510 -0.003 0.000 2.458 27 c HN 0.640 nan 8.230 nan 0.000 0.593 28 c N 4.085 122.662 118.600 -0.038 0.000 2.527 28 c HA 0.415 4.985 4.570 0.000 0.000 0.396 28 c C -1.167 172.961 174.090 0.063 0.000 1.289 28 c CA -0.688 55.630 56.329 -0.018 0.000 2.047 28 c CB -0.039 42.461 42.510 -0.017 0.000 2.568 28 c HN 0.493 nan 8.230 nan 0.000 0.573 29 P HA 0.379 nan 4.420 nan 0.000 0.279 29 P C -2.798 174.586 177.300 0.140 0.000 1.276 29 P CA -1.342 61.856 63.100 0.162 0.000 0.801 29 P CB -0.201 31.690 31.700 0.318 0.000 1.127 30 P HA 0.036 nan 4.420 nan 0.000 0.267 30 P C -0.400 177.007 177.300 0.177 0.000 1.200 30 P CA 0.095 63.240 63.100 0.076 0.000 0.772 30 P CB 0.207 31.891 31.700 -0.026 0.000 0.855 31 V N 2.660 122.651 119.914 0.129 0.000 2.479 31 V HA 0.263 4.383 4.120 0.000 0.000 0.281 31 V C 0.670 176.854 176.094 0.149 0.000 1.031 31 V CA 0.061 62.437 62.300 0.126 0.000 1.038 31 V CB 0.075 31.943 31.823 0.076 0.000 0.981 31 V HN 0.640 nan 8.190 nan 0.000 0.478 32 A N 4.219 127.126 122.820 0.144 0.000 2.309 32 A HA 0.568 4.888 4.320 0.000 0.000 0.298 32 A C 1.119 178.733 177.584 0.051 0.000 1.165 32 A CA 0.193 52.298 52.037 0.114 0.000 0.821 32 A CB 0.982 19.991 19.000 0.015 0.000 1.102 32 A HN 1.027 nan 8.150 nan 0.000 0.500 33 S N 1.758 117.488 115.700 0.051 0.000 2.427 33 S HA 0.009 4.479 4.470 0.000 0.000 0.224 33 S C 0.654 175.264 174.600 0.016 0.000 1.047 33 S CA 0.498 58.717 58.200 0.031 0.000 0.953 33 S CB -0.254 62.967 63.200 0.035 0.000 0.824 33 S HN 0.786 nan 8.310 nan 0.000 0.502 34 N N 0.803 119.515 118.700 0.019 0.000 2.424 34 N HA 0.406 5.146 4.740 0.000 0.000 0.271 34 N C -1.576 173.929 175.510 -0.008 0.000 0.985 34 N CA -0.423 52.633 53.050 0.010 0.000 0.921 34 N CB 0.961 39.461 38.487 0.022 0.000 1.149 34 N HN 0.340 nan 8.380 nan 0.000 0.492 35 I N 3.690 124.247 120.570 -0.022 0.000 2.406 35 I HA 0.244 4.414 4.170 0.000 0.000 0.290 35 I C 0.257 176.361 176.117 -0.021 0.000 0.999 35 I CA -1.096 60.176 61.300 -0.046 0.000 1.124 35 I CB 1.876 39.832 38.000 -0.074 0.000 1.289 35 I HN 0.261 nan 8.210 nan 0.000 0.441 36 V N 1.838 121.748 119.914 -0.006 0.000 2.713 36 V HA 0.517 4.638 4.120 0.000 0.000 0.307 36 V C -0.281 175.838 176.094 0.041 0.000 1.052 36 V CA -0.736 61.580 62.300 0.027 0.000 0.967 36 V CB 1.834 33.692 31.823 0.059 0.000 1.019 36 V HN 0.526 nan 8.190 nan 0.000 0.459 37 D N 1.936 122.364 120.400 0.046 0.000 2.312 37 D HA 0.196 4.836 4.640 0.000 0.000 0.252 37 D C -0.944 175.430 176.300 0.123 0.000 1.150 37 D CA 0.185 54.220 54.000 0.057 0.000 0.870 37 D CB 1.378 42.194 40.800 0.027 0.000 1.153 37 D HN 0.738 nan 8.370 nan 0.000 0.457 38 Y N 3.261 123.561 120.300 0.001 0.000 2.480 38 Y HA 0.039 4.590 4.550 0.000 0.000 0.341 38 Y C 0.040 175.985 175.900 0.074 0.000 1.031 38 Y CA -0.141 57.991 58.100 0.053 0.000 1.295 38 Y CB 0.386 38.879 38.460 0.055 0.000 1.162 38 Y HN -0.033 nan 8.280 nan 0.000 0.523 39 K N 7.805 127.993 120.400 -0.353 0.000 2.265 39 K HA 0.283 4.603 4.320 0.000 0.000 0.267 39 K C -0.632 175.643 176.600 -0.542 0.000 0.994 39 K CA -0.675 55.439 56.287 -0.288 0.000 0.860 39 K CB 1.559 33.966 32.500 -0.156 0.000 1.099 39 K HN 0.760 nan 8.250 nan 0.000 0.448 40 L N 5.680 126.733 121.223 -0.284 0.000 2.559 40 L HA 0.003 4.343 4.340 0.000 0.000 0.274 40 L C -1.147 175.650 176.870 -0.122 0.000 1.205 40 L CA -0.919 53.821 54.840 -0.167 0.000 0.907 40 L CB -0.061 41.992 42.059 -0.011 0.000 1.153 40 L HN 0.368 nan 8.230 nan 0.000 0.490 41 P HA 0.125 nan 4.420 nan 0.000 0.273 41 P C -0.883 176.429 177.300 0.020 0.000 1.250 41 P CA -0.638 62.464 63.100 0.004 0.000 0.793 41 P CB 0.759 32.513 31.700 0.089 0.000 1.011 42 A N 1.041 123.871 122.820 0.015 0.000 2.409 42 A HA 0.277 4.597 4.320 0.000 0.000 0.262 42 A C 0.244 177.839 177.584 0.019 0.000 1.113 42 A CA -0.553 51.489 52.037 0.009 0.000 0.790 42 A CB -0.224 18.779 19.000 0.004 0.000 1.046 42 A HN 0.347 nan 8.150 nan 0.000 0.496 43 V N 4.239 124.160 119.914 0.011 0.000 2.397 43 V HA 0.092 4.212 4.120 0.000 0.000 0.262 43 V C 1.483 177.578 176.094 0.001 0.000 1.047 43 V CA 1.047 63.353 62.300 0.009 0.000 1.003 43 V CB -0.087 31.731 31.823 -0.008 0.000 1.037 43 V HN 1.134 nan 8.190 nan 0.000 0.480 44 T N 0.800 115.359 114.554 0.008 0.000 3.033 44 T HA 0.075 4.426 4.350 0.000 0.000 0.248 44 T C 0.740 175.439 174.700 -0.001 0.000 1.040 44 T CA 0.176 62.278 62.100 0.003 0.000 1.133 44 T CB 0.277 69.151 68.868 0.009 0.000 0.895 44 T HN 0.530 nan 8.240 nan 0.000 0.465 45 T N 2.729 117.284 114.554 0.002 0.000 2.847 45 T HA 0.563 4.914 4.350 0.000 0.000 0.291 45 T C -0.907 173.789 174.700 -0.008 0.000 0.998 45 T CA -0.588 61.510 62.100 -0.003 0.000 0.967 45 T CB 1.631 70.501 68.868 0.002 0.000 0.954 45 T HN 0.166 nan 8.240 nan 0.000 0.441 46 M N 4.628 124.217 119.600 -0.019 0.000 2.341 46 M HA 0.241 4.721 4.480 0.000 0.000 0.336 46 M C -0.043 176.237 176.300 -0.035 0.000 1.489 46 M CA -0.180 55.103 55.300 -0.029 0.000 1.278 46 M CB -0.553 32.022 32.600 -0.043 0.000 1.657 46 M HN 0.320 nan 8.290 nan 0.000 0.455 47 K N 3.093 123.478 120.400 -0.025 0.000 2.436 47 K HA 0.294 4.614 4.320 0.000 0.000 0.275 47 K C -0.893 175.655 176.600 -0.087 0.000 0.999 47 K CA -0.184 56.066 56.287 -0.061 0.000 0.980 47 K CB 0.489 32.952 32.500 -0.063 0.000 0.919 47 K HN 0.460 nan 8.250 nan 0.000 0.484 48 V N 4.184 124.017 119.914 -0.134 0.000 2.376 48 V HA 0.215 4.335 4.120 0.000 0.000 0.287 48 V C -0.118 175.873 176.094 -0.171 0.000 1.015 48 V CA -0.880 61.344 62.300 -0.127 0.000 0.834 48 V CB 1.225 32.997 31.823 -0.085 0.000 1.001 48 V HN 0.671 nan 8.190 nan 0.000 0.428 49 R N 6.491 126.891 120.500 -0.167 0.000 2.248 49 R HA 0.291 4.631 4.340 0.000 0.000 0.337 49 R C -2.407 173.986 176.300 0.155 0.000 1.085 49 R CA -1.323 54.731 56.100 -0.076 0.000 0.934 49 R CB 0.940 31.219 30.300 -0.035 0.000 1.034 49 R HN 0.476 nan 8.270 nan 0.000 0.465 50 P HA 0.092 nan 4.420 nan 0.000 0.276 50 P C -0.767 176.162 177.300 -0.619 0.000 1.252 50 P CA -0.431 62.560 63.100 -0.182 0.000 0.802 50 P CB 0.997 32.557 31.700 -0.233 0.000 1.035 51 A N 1.595 123.943 122.820 -0.787 0.000 2.409 51 A HA 0.421 4.741 4.320 0.000 0.000 0.262 51 A C 1.660 178.923 177.584 -0.535 0.000 1.113 51 A CA 0.208 51.558 52.037 -1.144 0.000 0.790 51 A CB -0.337 18.278 19.000 -0.642 0.000 1.046 51 A HN 0.613 nan 8.150 nan 0.000 0.496 52 A N 2.162 124.812 122.820 -0.284 0.000 1.859 52 A HA -0.240 4.080 4.320 0.000 0.000 0.218 52 A C 1.723 179.399 177.584 0.153 0.000 1.209 52 A CA 2.311 54.405 52.037 0.096 0.000 0.639 52 A CB -1.621 17.517 19.000 0.230 0.000 0.835 52 A HN 1.389 nan 8.150 nan 0.000 0.450 53 H N -0.815 118.308 119.070 0.088 0.000 2.566 53 H HA 0.053 4.609 4.556 0.000 0.000 0.285 53 H C 1.001 176.366 175.328 0.061 0.000 1.041 53 H CA 1.482 57.588 56.048 0.097 0.000 1.207 53 H CB -0.654 29.159 29.762 0.084 0.000 1.353 53 H HN 0.458 nan 8.280 nan 0.000 0.604 54 T N -3.094 111.248 114.554 -0.354 0.000 3.231 54 T HA 0.292 4.642 4.350 0.000 0.000 0.292 54 T C 0.226 174.828 174.700 -0.162 0.000 1.001 54 T CA -0.634 61.309 62.100 -0.261 0.000 0.920 54 T CB -0.136 68.515 68.868 -0.362 0.000 1.140 54 T HN 0.149 nan 8.240 nan 0.000 0.525 55 M N 3.684 123.203 119.600 -0.134 0.000 2.250 55 M HA 0.328 4.808 4.480 0.000 0.000 0.344 55 M C 0.275 176.509 176.300 -0.110 0.000 1.150 55 M CA -0.639 54.570 55.300 -0.153 0.000 1.147 55 M CB 0.696 33.154 32.600 -0.236 0.000 1.498 55 M HN 0.317 nan 8.290 nan 0.000 0.461 56 D N 2.420 122.760 120.400 -0.099 0.000 2.433 56 D HA 0.073 4.713 4.640 0.000 0.000 0.255 56 D C 0.424 176.679 176.300 -0.075 0.000 1.226 56 D CA -0.362 53.599 54.000 -0.065 0.000 1.015 56 D CB 0.491 41.262 40.800 -0.049 0.000 1.091 56 D HN 0.574 nan 8.370 nan 0.000 0.527 57 K N -0.735 119.639 120.400 -0.045 0.000 2.366 57 K HA -0.063 4.257 4.320 0.000 0.000 0.198 57 K C 0.670 177.248 176.600 -0.037 0.000 1.044 57 K CA 1.151 57.414 56.287 -0.039 0.000 0.973 57 K CB -0.021 32.470 32.500 -0.014 0.000 0.767 57 K HN 0.170 nan 8.250 nan 0.000 0.475 58 D N 1.344 121.725 120.400 -0.033 0.000 2.137 58 D HA 0.007 4.647 4.640 0.000 0.000 0.202 58 D C 1.952 178.242 176.300 -0.016 0.000 0.970 58 D CA 1.522 55.510 54.000 -0.019 0.000 0.837 58 D CB -0.338 40.453 40.800 -0.015 0.000 0.981 58 D HN 0.315 nan 8.370 nan 0.000 0.475 59 A N 0.679 123.476 122.820 -0.040 0.000 1.877 59 A HA -0.147 4.173 4.320 0.000 0.000 0.216 59 A C 2.245 179.811 177.584 -0.029 0.000 1.186 59 A CA 1.056 53.070 52.037 -0.039 0.000 0.620 59 A CB -0.873 18.067 19.000 -0.101 0.000 0.822 59 A HN 0.180 nan 8.150 nan 0.000 0.443 60 I N -0.172 120.326 120.570 -0.120 0.000 2.179 60 I HA -0.284 3.886 4.170 0.000 0.000 0.242 60 I C 2.940 179.038 176.117 -0.032 0.000 1.088 60 I CA 1.122 62.309 61.300 -0.189 0.000 1.357 60 I CB -0.326 37.471 38.000 -0.339 0.000 1.051 60 I HN 0.346 nan 8.210 nan 0.000 0.409 61 A N 0.306 123.115 122.820 -0.018 0.000 1.972 61 A HA -0.252 4.068 4.320 0.000 0.000 0.219 61 A C 2.342 179.945 177.584 0.032 0.000 1.169 61 A CA 1.763 53.802 52.037 0.003 0.000 0.635 61 A CB -0.471 18.528 19.000 -0.002 0.000 0.810 61 A HN 0.333 nan 8.150 nan 0.000 0.446 62 K N -1.675 118.767 120.400 0.070 0.000 2.062 62 K HA -0.081 4.239 4.320 0.000 0.000 0.205 62 K C 1.756 178.457 176.600 0.168 0.000 1.051 62 K CA 1.348 57.698 56.287 0.105 0.000 0.941 62 K CB -0.282 32.306 32.500 0.146 0.000 0.719 62 K HN 0.414 nan 8.250 nan 0.000 0.440 63 F N 1.358 121.355 119.950 0.078 0.000 2.134 63 F HA -0.061 4.466 4.527 0.000 0.000 0.299 63 F C 1.889 177.715 175.800 0.043 0.000 1.097 63 F CA 1.213 59.292 58.000 0.132 0.000 1.264 63 F CB -0.776 38.325 39.000 0.168 0.000 1.001 63 F HN 0.029 nan 8.300 nan 0.000 0.479 64 A N 0.006 122.791 122.820 -0.058 0.000 1.930 64 A HA -0.175 4.145 4.320 0.000 0.000 0.217 64 A C 2.178 179.696 177.584 -0.111 0.000 1.175 64 A CA 1.753 53.694 52.037 -0.160 0.000 0.627 64 A CB -0.677 18.276 19.000 -0.078 0.000 0.815 64 A HN 0.329 nan 8.150 nan 0.000 0.443 65 K N 0.515 120.880 120.400 -0.059 0.000 2.002 65 K HA 0.022 4.342 4.320 0.000 0.000 0.209 65 K C 2.029 178.572 176.600 -0.094 0.000 1.048 65 K CA 1.798 58.047 56.287 -0.064 0.000 0.930 65 K CB -0.796 31.679 32.500 -0.041 0.000 0.714 65 K HN 0.281 nan 8.250 nan 0.000 0.438 66 A N 0.313 123.064 122.820 -0.116 0.000 1.873 66 A HA -0.169 4.151 4.320 0.000 0.000 0.218 66 A C 2.412 179.906 177.584 -0.150 0.000 1.193 66 A CA 2.254 54.183 52.037 -0.180 0.000 0.629 66 A CB -1.069 17.737 19.000 -0.324 0.000 0.826 66 A HN 0.152 nan 8.150 nan 0.000 0.447 67 V N 0.150 119.983 119.914 -0.136 0.000 2.407 67 V HA -0.271 3.849 4.120 0.000 0.000 0.248 67 V C 2.557 178.558 176.094 -0.156 0.000 1.055 67 V CA 2.335 64.557 62.300 -0.129 0.000 1.049 67 V CB -0.707 30.995 31.823 -0.202 0.000 0.662 67 V HN 0.815 nan 8.190 nan 0.000 0.455 68 E N -0.268 119.845 120.200 -0.145 0.000 2.110 68 E HA -0.227 4.123 4.350 0.000 0.000 0.193 68 E C 2.070 178.618 176.600 -0.088 0.000 0.988 68 E CA 1.095 57.423 56.400 -0.120 0.000 0.804 68 E CB -0.012 29.633 29.700 -0.092 0.000 0.745 68 E HN 0.383 nan 8.360 nan 0.000 0.458 69 L N 0.635 121.807 121.223 -0.085 0.000 2.217 69 L HA -0.014 4.326 4.340 0.000 0.000 0.211 69 L C 2.281 179.118 176.870 -0.055 0.000 1.107 69 L CA 1.308 56.108 54.840 -0.066 0.000 0.783 69 L CB -0.716 41.298 42.059 -0.075 0.000 0.919 69 L HN 0.344 nan 8.230 nan 0.000 0.442 70 M N -1.183 118.378 119.600 -0.065 0.000 2.288 70 M HA -0.163 4.317 4.480 0.000 0.000 0.266 70 M C 1.938 178.260 176.300 0.037 0.000 1.072 70 M CA 1.383 56.662 55.300 -0.034 0.000 1.132 70 M CB 0.072 32.638 32.600 -0.057 0.000 1.386 70 M HN 0.052 nan 8.290 nan 0.000 0.432 71 K N -0.080 120.316 120.400 -0.006 0.000 2.296 71 K HA 0.046 4.366 4.320 0.000 0.000 0.200 71 K C 1.570 178.206 176.600 0.060 0.000 1.048 71 K CA 0.956 57.260 56.287 0.027 0.000 0.966 71 K CB 0.022 32.441 32.500 -0.134 0.000 0.754 71 K HN 0.357 nan 8.250 nan 0.000 0.466 72 A N 0.957 123.786 122.820 0.015 0.000 2.251 72 A HA 0.128 4.448 4.320 0.000 0.000 0.209 72 A C 0.797 178.393 177.584 0.020 0.000 1.187 72 A CA -0.007 52.038 52.037 0.013 0.000 0.823 72 A CB -0.096 18.898 19.000 -0.011 0.000 0.846 72 A HN 0.086 nan 8.150 nan 0.000 0.486 73 L N 0.526 121.766 121.223 0.027 0.000 2.464 73 L HA 0.215 4.556 4.340 0.000 0.000 0.264 73 L C -2.186 174.708 176.870 0.039 0.000 1.199 73 L CA -1.915 52.938 54.840 0.022 0.000 0.818 73 L CB 0.384 42.452 42.059 0.015 0.000 1.102 73 L HN 0.042 nan 8.230 nan 0.000 0.473 74 P HA -0.005 nan 4.420 nan 0.000 0.269 74 P C -0.153 177.171 177.300 0.041 0.000 1.209 74 P CA -0.026 63.091 63.100 0.028 0.000 0.776 74 P CB 0.802 32.510 31.700 0.013 0.000 0.876 75 A N 2.686 125.536 122.820 0.051 0.000 2.125 75 A HA -0.155 4.165 4.320 0.000 0.000 0.219 75 A C 1.407 179.018 177.584 0.044 0.000 1.156 75 A CA 1.494 53.572 52.037 0.068 0.000 0.671 75 A CB -0.792 18.246 19.000 0.064 0.000 0.794 75 A HN 0.505 nan 8.150 nan 0.000 0.459 76 D N 0.051 120.462 120.400 0.019 0.000 2.355 76 D HA -0.023 4.617 4.640 0.000 0.000 0.218 76 D C -0.078 176.199 176.300 -0.038 0.000 1.004 76 D CA 0.201 54.199 54.000 -0.003 0.000 0.880 76 D CB -0.021 40.777 40.800 -0.003 0.000 0.911 76 D HN 0.360 nan 8.370 nan 0.000 0.528 77 D N 1.822 122.203 120.400 -0.032 0.000 2.317 77 D HA 0.026 4.666 4.640 0.000 0.000 0.252 77 D C -1.352 174.884 176.300 -0.108 0.000 1.174 77 D CA -1.751 52.206 54.000 -0.072 0.000 0.866 77 D CB 2.199 42.979 40.800 -0.033 0.000 1.127 77 D HN -0.027 nan 8.370 nan 0.000 0.467 78 P HA -0.102 nan 4.420 nan 0.000 0.228 78 P C 0.741 177.981 177.300 -0.100 0.000 1.151 78 P CA 0.659 63.575 63.100 -0.307 0.000 0.770 78 P CB 0.366 31.452 31.700 -1.023 0.000 0.786 79 R N -0.734 119.723 120.500 -0.072 0.000 2.312 79 R HA 0.091 4.431 4.340 0.000 0.000 0.205 79 R C 0.966 177.253 176.300 -0.021 0.000 0.904 79 R CA -0.319 55.766 56.100 -0.025 0.000 1.052 79 R CB -0.450 29.832 30.300 -0.030 0.000 1.014 79 R HN 0.216 nan 8.270 nan 0.000 0.503 80 N N 0.616 119.326 118.700 0.016 0.000 2.395 80 N HA -0.159 4.581 4.740 0.000 0.000 0.246 80 N C 0.820 176.397 175.510 0.113 0.000 1.246 80 N CA -0.089 53.005 53.050 0.075 0.000 0.879 80 N CB 0.400 38.953 38.487 0.110 0.000 1.098 80 N HN -0.053 nan 8.380 nan 0.000 0.444 81 F N 3.467 123.384 119.950 -0.055 0.000 2.045 81 F HA -0.322 4.205 4.527 0.000 0.000 0.297 81 F C 1.145 176.849 175.800 -0.161 0.000 1.114 81 F CA 1.831 59.742 58.000 -0.150 0.000 1.207 81 F CB -0.488 38.342 39.000 -0.284 0.000 0.964 81 F HN 0.668 nan 8.300 nan 0.000 0.486 82 Y N 0.216 120.704 120.300 0.313 0.000 2.224 82 Y HA -0.229 4.322 4.550 0.000 0.000 0.289 82 Y C 2.652 178.623 175.900 0.118 0.000 1.146 82 Y CA 1.646 59.862 58.100 0.194 0.000 1.182 82 Y CB -0.915 37.684 38.460 0.231 0.000 0.983 82 Y HN 0.154 nan 8.280 nan 0.000 0.524 83 Q N -0.034 119.899 119.800 0.222 0.000 2.084 83 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 83 Q C 2.057 178.169 176.000 0.187 0.000 0.978 83 Q CA 1.187 57.092 55.803 0.171 0.000 0.844 83 Q CB -0.336 28.467 28.738 0.108 0.000 0.898 83 Q HN 0.528 nan 8.270 nan 0.000 0.426 84 Q N -0.318 119.580 119.800 0.162 0.000 2.226 84 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 84 Q C 1.835 178.031 176.000 0.326 0.000 0.975 84 Q CA 1.216 57.192 55.803 0.289 0.000 0.866 84 Q CB -0.237 28.655 28.738 0.257 0.000 0.915 84 Q HN 0.357 nan 8.270 nan 0.000 0.440 85 A N 0.380 123.268 122.820 0.113 0.000 1.930 85 A HA -0.042 4.278 4.320 0.000 0.000 0.215 85 A C 2.132 179.825 177.584 0.182 0.000 1.176 85 A CA 0.555 52.636 52.037 0.074 0.000 0.632 85 A CB -0.432 18.546 19.000 -0.038 0.000 0.819 85 A HN 0.305 nan 8.150 nan 0.000 0.445 86 L N -0.364 120.983 121.223 0.207 0.000 2.275 86 L HA -0.116 4.224 4.340 0.000 0.000 0.215 86 L C 2.367 179.365 176.870 0.213 0.000 1.119 86 L CA 0.553 55.512 54.840 0.198 0.000 0.790 86 L CB -0.550 41.613 42.059 0.172 0.000 0.919 86 L HN 0.220 nan 8.230 nan 0.000 0.443 87 V N -0.544 119.537 119.914 0.279 0.000 2.343 87 V HA -0.345 3.775 4.120 0.000 0.000 0.247 87 V C 2.526 178.780 176.094 0.266 0.000 1.051 87 V CA 1.928 64.412 62.300 0.307 0.000 1.036 87 V CB -0.781 31.267 31.823 0.375 0.000 0.654 87 V HN 0.550 nan 8.190 nan 0.000 0.451 88 H N -0.941 118.176 119.070 0.080 0.000 2.387 88 H HA -0.231 4.325 4.556 0.000 0.000 0.299 88 H C 2.480 177.924 175.328 0.192 0.000 1.090 88 H CA 2.113 58.227 56.048 0.110 0.000 1.332 88 H CB -0.038 29.775 29.762 0.085 0.000 1.386 88 H HN 0.557 nan 8.280 nan 0.000 0.516 89 c N 1.003 119.715 118.600 0.186 0.000 2.425 89 c HA 0.018 4.588 4.570 0.000 0.000 0.277 89 c C 3.092 177.213 174.090 0.051 0.000 1.280 89 c CA 1.165 57.586 56.329 0.154 0.000 1.744 89 c CB -1.368 41.270 42.510 0.212 0.000 1.989 89 c HN 0.655 nan 8.230 nan 0.000 0.491 90 A N -1.253 121.574 122.820 0.012 0.000 1.898 90 A HA -0.030 4.290 4.320 0.000 0.000 0.216 90 A C 1.774 179.258 177.584 -0.166 0.000 1.181 90 A CA 1.492 53.408 52.037 -0.202 0.000 0.620 90 A CB -0.918 17.935 19.000 -0.244 0.000 0.819 90 A HN 0.734 nan 8.150 nan 0.000 0.442 91 Y N -2.062 118.225 120.300 -0.023 0.000 2.466 91 Y HA 0.064 4.615 4.550 0.000 0.000 0.272 91 Y C 1.800 177.582 175.900 -0.198 0.000 1.169 91 Y CA 0.289 58.303 58.100 -0.144 0.000 1.285 91 Y CB 0.222 38.345 38.460 -0.562 0.000 1.078 91 Y HN 0.396 nan 8.280 nan 0.000 0.523 92 C N -1.323 117.998 119.300 0.035 0.000 3.545 92 C HA 0.188 4.648 4.460 0.000 0.000 0.368 92 C C 1.173 176.255 174.990 0.153 0.000 1.400 92 C CA -0.177 58.925 59.018 0.141 0.000 1.848 92 C CB -0.067 27.700 27.740 0.045 0.000 2.576 92 C HN 0.404 nan 8.230 nan 0.000 0.683 93 N N 0.984 119.738 118.700 0.089 0.000 2.401 93 N HA 0.208 4.949 4.740 0.000 0.000 0.264 93 N C 0.711 176.228 175.510 0.013 0.000 1.238 93 N CA 0.665 53.759 53.050 0.073 0.000 0.889 93 N CB 0.802 39.350 38.487 0.103 0.000 1.196 93 N HN 0.537 nan 8.380 nan 0.000 0.511 94 G N 0.835 109.642 108.800 0.012 0.000 2.333 94 G HA2 -0.245 3.715 3.960 0.000 0.000 0.296 94 G HA3 -0.245 3.715 3.960 0.000 0.000 0.296 94 G C 0.895 175.735 174.900 -0.099 0.000 1.059 94 G CA 0.216 45.308 45.100 -0.014 0.000 1.050 94 G HN 0.459 nan 8.290 nan 0.000 0.508 95 G N -1.450 107.214 108.800 -0.227 0.000 2.880 95 G HA2 0.432 4.392 3.960 0.000 0.000 0.209 95 G HA3 0.432 4.392 3.960 0.000 0.000 0.209 95 G C 0.310 174.843 174.900 -0.613 0.000 1.157 95 G CA 0.477 45.306 45.100 -0.452 0.000 0.779 95 G HN 0.554 nan 8.290 nan 0.000 0.539 96 Y N -0.528 119.709 120.300 -0.106 0.000 2.609 96 Y HA 0.541 5.091 4.550 0.000 0.000 0.342 96 Y C -0.755 175.123 175.900 -0.036 0.000 1.058 96 Y CA -1.636 56.404 58.100 -0.100 0.000 1.055 96 Y CB 1.731 40.083 38.460 -0.181 0.000 1.292 96 Y HN -0.157 nan 8.280 nan 0.000 0.476 97 D N 0.361 120.869 120.400 0.181 0.000 2.340 97 D HA 0.280 4.920 4.640 0.000 0.000 0.240 97 D C -0.909 175.464 176.300 0.121 0.000 1.001 97 D CA -0.687 53.388 54.000 0.126 0.000 0.888 97 D CB 1.748 42.605 40.800 0.095 0.000 1.310 97 D HN 0.489 nan 8.370 nan 0.000 0.474 98 Q N 0.378 120.256 119.800 0.131 0.000 2.421 98 Q HA 0.111 4.451 4.340 0.000 0.000 0.255 98 Q C 1.360 177.458 176.000 0.162 0.000 1.013 98 Q CA -0.478 55.404 55.803 0.133 0.000 0.895 98 Q CB 1.260 30.073 28.738 0.125 0.000 1.271 98 Q HN 0.205 nan 8.270 nan 0.000 0.460 99 V N 1.968 121.954 119.914 0.121 0.000 2.278 99 V HA -0.338 3.782 4.120 0.000 0.000 0.251 99 V C 1.287 177.408 176.094 0.044 0.000 1.062 99 V CA 2.148 64.490 62.300 0.071 0.000 1.038 99 V CB -0.365 31.479 31.823 0.035 0.000 0.646 99 V HN 0.754 nan 8.190 nan 0.000 0.447 100 N N -1.592 117.149 118.700 0.068 0.000 2.250 100 N HA 0.116 4.857 4.740 0.000 0.000 0.190 100 N C -0.030 175.171 175.510 -0.515 0.000 1.116 100 N CA 0.242 53.102 53.050 -0.317 0.000 0.881 100 N CB 0.620 38.756 38.487 -0.586 0.000 1.006 100 N HN 0.471 nan 8.380 nan 0.000 0.491 101 F N 2.059 121.998 119.950 -0.019 0.000 2.334 101 F HA 0.395 4.922 4.527 0.000 0.000 0.343 101 F C -1.510 174.289 175.800 -0.002 0.000 1.136 101 F CA -2.547 55.446 58.000 -0.013 0.000 1.237 101 F CB 1.061 40.048 39.000 -0.020 0.000 1.525 101 F HN -0.134 nan 8.300 nan 0.000 0.528 102 P HA -0.141 nan 4.420 nan 0.000 0.228 102 P C 0.359 177.708 177.300 0.082 0.000 1.151 102 P CA 1.191 64.337 63.100 0.077 0.000 0.770 102 P CB 0.417 32.135 31.700 0.030 0.000 0.786 103 D N -1.228 119.232 120.400 0.099 0.000 2.340 103 D HA 0.036 4.676 4.640 0.000 0.000 0.220 103 D C 0.579 176.934 176.300 0.091 0.000 1.039 103 D CA 0.779 54.828 54.000 0.080 0.000 0.866 103 D CB 0.039 40.881 40.800 0.071 0.000 0.913 103 D HN 0.150 nan 8.370 nan 0.000 0.523 104 Q N 0.795 120.667 119.800 0.120 0.000 2.330 104 Q HA 0.239 4.580 4.340 0.000 0.000 0.269 104 Q C -0.058 176.008 176.000 0.109 0.000 1.022 104 Q CA -0.411 55.452 55.803 0.101 0.000 0.796 104 Q CB 2.120 30.897 28.738 0.065 0.000 1.271 104 Q HN 0.372 nan 8.270 nan 0.000 0.450 105 E N 2.031 122.298 120.200 0.113 0.000 2.314 105 E HA 0.452 4.803 4.350 0.000 0.000 0.262 105 E C -0.503 176.206 176.600 0.181 0.000 1.093 105 E CA -0.632 55.844 56.400 0.126 0.000 0.908 105 E CB 1.029 30.790 29.700 0.101 0.000 1.091 105 E HN 0.447 nan 8.360 nan 0.000 0.425 106 I N 1.935 122.621 120.570 0.193 0.000 2.301 106 I HA 0.068 4.239 4.170 0.000 0.000 0.292 106 I C -0.352 175.904 176.117 0.231 0.000 1.046 106 I CA -0.349 61.104 61.300 0.256 0.000 1.282 106 I CB 0.846 38.985 38.000 0.231 0.000 1.409 106 I HN 0.497 nan 8.210 nan 0.000 0.484 107 Q N 6.029 125.968 119.800 0.231 0.000 2.363 107 Q HA 0.265 4.605 4.340 0.000 0.000 0.265 107 Q C -0.237 175.724 176.000 -0.065 0.000 1.032 107 Q CA -0.319 55.527 55.803 0.072 0.000 0.746 107 Q CB 1.874 30.628 28.738 0.027 0.000 1.237 107 Q HN 0.534 nan 8.270 nan 0.000 0.475 108 V N 3.292 123.155 119.914 -0.085 0.000 2.667 108 V HA -0.066 4.055 4.120 0.000 0.000 0.252 108 V C 0.262 176.229 176.094 -0.212 0.000 1.065 108 V CA 1.272 63.445 62.300 -0.212 0.000 1.083 108 V CB -0.612 30.801 31.823 -0.682 0.000 0.692 108 V HN 0.753 nan 8.190 nan 0.000 0.468 109 H N -0.199 118.894 119.070 0.038 0.000 2.505 109 H HA 0.341 4.898 4.556 0.000 0.000 0.358 109 H C 0.854 176.173 175.328 -0.013 0.000 1.304 109 H CA -0.377 55.740 56.048 0.114 0.000 1.393 109 H CB 0.047 29.880 29.762 0.119 0.000 1.591 109 H HN 0.099 nan 8.280 nan 0.000 0.595 110 N N 0.295 119.036 118.700 0.068 0.000 2.714 110 N HA -0.206 4.534 4.740 0.000 0.000 0.252 110 N C -0.941 174.512 175.510 -0.094 0.000 1.014 110 N CA 1.246 54.267 53.050 -0.050 0.000 0.735 110 N CB -1.020 37.455 38.487 -0.019 0.000 0.924 110 N HN 0.699 nan 8.380 nan 0.000 0.540 111 S N -1.869 113.808 115.700 -0.038 0.000 2.669 111 S HA 0.392 4.863 4.470 0.000 0.000 0.266 111 S C 0.259 175.018 174.600 0.265 0.000 1.149 111 S CA -0.468 57.731 58.200 -0.000 0.000 0.842 111 S CB 0.137 63.245 63.200 -0.153 0.000 1.160 111 S HN 0.269 nan 8.310 nan 0.000 0.487 112 W N 0.698 122.097 121.300 0.165 0.000 2.961 112 W HA 0.366 5.026 4.660 0.000 0.000 0.240 112 W C 0.549 177.354 176.519 0.477 0.000 1.305 112 W CA -0.062 57.455 57.345 0.286 0.000 1.465 112 W CB -1.485 28.083 29.460 0.180 0.000 1.135 112 W HN 0.403 nan 8.180 nan 0.000 0.688 113 L N 0.223 121.924 121.223 0.798 0.000 2.418 113 L HA 0.031 4.371 4.340 0.000 0.000 0.218 113 L C 2.193 179.335 176.870 0.454 0.000 1.125 113 L CA 0.276 55.492 54.840 0.627 0.000 0.835 113 L CB -1.756 40.643 42.059 0.566 0.000 0.953 113 L HN -0.071 nan 8.230 nan 0.000 0.454 114 F N 0.615 120.688 119.950 0.205 0.000 2.034 114 F HA -0.368 4.159 4.527 0.000 0.000 0.298 114 F C 2.360 178.226 175.800 0.110 0.000 1.193 114 F CA 1.935 59.960 58.000 0.042 0.000 1.208 114 F CB -0.907 37.958 39.000 -0.226 0.000 0.945 114 F HN 0.047 nan 8.300 nan 0.000 0.521 115 F N 0.906 120.706 119.950 -0.250 0.000 2.063 115 F HA -0.224 4.304 4.527 0.000 0.000 0.298 115 F C -0.198 175.535 175.800 -0.111 0.000 1.109 115 F CA 2.444 60.205 58.000 -0.398 0.000 1.212 115 F CB -2.459 36.080 39.000 -0.768 0.000 0.973 115 F HN 0.131 nan 8.300 nan 0.000 0.480 116 P HA -0.213 nan 4.420 nan 0.000 0.217 116 P C 1.802 179.273 177.300 0.285 0.000 1.150 116 P CA 1.424 64.739 63.100 0.359 0.000 0.832 116 P CB -0.382 31.555 31.700 0.395 0.000 0.787 117 F N 1.618 121.531 119.950 -0.062 0.000 2.031 117 F HA -0.218 4.309 4.527 0.000 0.000 0.295 117 F C 2.337 177.970 175.800 -0.278 0.000 1.133 117 F CA 1.884 59.549 58.000 -0.559 0.000 1.188 117 F CB -1.326 37.198 39.000 -0.794 0.000 0.974 117 F HN -0.083 nan 8.300 nan 0.000 0.473 118 H N -0.393 118.493 119.070 -0.306 0.000 2.422 118 H HA -0.123 4.434 4.556 0.000 0.000 0.298 118 H C 2.319 177.583 175.328 -0.106 0.000 1.098 118 H CA 1.835 57.739 56.048 -0.240 0.000 1.315 118 H CB -0.477 29.148 29.762 -0.228 0.000 1.382 118 H HN 0.273 nan 8.280 nan 0.000 0.523 119 R N 0.140 120.683 120.500 0.071 0.000 2.097 119 R HA -0.212 4.128 4.340 0.000 0.000 0.236 119 R C 1.717 177.991 176.300 -0.044 0.000 1.135 119 R CA 2.010 58.163 56.100 0.088 0.000 0.934 119 R CB -0.610 29.794 30.300 0.174 0.000 0.846 119 R HN 0.426 nan 8.270 nan 0.000 0.431 120 W N -0.554 120.661 121.300 -0.143 0.000 2.363 120 W HA -0.222 4.438 4.660 0.000 0.000 0.296 120 W C 2.214 178.435 176.519 -0.497 0.000 1.212 120 W CA 0.764 57.912 57.345 -0.329 0.000 1.260 120 W CB -0.372 28.919 29.460 -0.280 0.000 1.131 120 W HN 0.244 nan 8.180 nan 0.000 0.530 121 Y N 0.514 120.507 120.300 -0.511 0.000 2.181 121 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 121 Y C 1.985 177.871 175.900 -0.024 0.000 1.146 121 Y CA 1.519 59.345 58.100 -0.457 0.000 1.164 121 Y CB -0.840 37.279 38.460 -0.569 0.000 0.982 121 Y HN -0.127 nan 8.280 nan 0.000 0.515 122 L N -1.215 119.983 121.223 -0.041 0.000 2.395 122 L HA -0.176 4.164 4.340 0.000 0.000 0.218 122 L C 2.191 179.046 176.870 -0.025 0.000 1.130 122 L CA 1.045 55.867 54.840 -0.030 0.000 0.826 122 L CB -0.845 41.205 42.059 -0.016 0.000 0.941 122 L HN 0.262 nan 8.230 nan 0.000 0.451 123 Y N 0.571 120.751 120.300 -0.200 0.000 2.200 123 Y HA -0.239 4.311 4.550 0.000 0.000 0.290 123 Y C 2.173 177.908 175.900 -0.274 0.000 1.137 123 Y CA 1.660 59.577 58.100 -0.305 0.000 1.163 123 Y CB -0.177 38.021 38.460 -0.437 0.000 0.988 123 Y HN -0.035 nan 8.280 nan 0.000 0.518 124 F N -1.901 118.102 119.950 0.088 0.000 2.335 124 F HA -0.050 4.478 4.527 0.000 0.000 0.296 124 F C 2.123 177.913 175.800 -0.017 0.000 1.091 124 F CA 0.943 58.951 58.000 0.013 0.000 1.399 124 F CB -1.190 37.849 39.000 0.065 0.000 1.067 124 F HN 0.069 nan 8.300 nan 0.000 0.520 125 Y N 1.083 121.406 120.300 0.039 0.000 2.114 125 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 125 Y C 2.617 178.472 175.900 -0.075 0.000 1.143 125 Y CA 2.145 60.191 58.100 -0.090 0.000 1.135 125 Y CB -0.396 37.895 38.460 -0.281 0.000 0.980 125 Y HN 0.128 nan 8.280 nan 0.000 0.499 126 E N -0.104 120.163 120.200 0.112 0.000 2.077 126 E HA -0.245 4.105 4.350 0.000 0.000 0.193 126 E C 2.221 178.833 176.600 0.020 0.000 0.989 126 E CA 1.257 57.719 56.400 0.103 0.000 0.800 126 E CB -0.082 29.609 29.700 -0.015 0.000 0.746 126 E HN 0.464 nan 8.360 nan 0.000 0.452 127 R N -0.066 120.375 120.500 -0.099 0.000 2.115 127 R HA -0.033 4.308 4.340 0.000 0.000 0.226 127 R C 2.421 178.686 176.300 -0.058 0.000 1.100 127 R CA 1.057 57.098 56.100 -0.098 0.000 0.980 127 R CB -0.143 30.052 30.300 -0.175 0.000 0.875 127 R HN 0.288 nan 8.270 nan 0.000 0.445 128 I N 0.757 121.280 120.570 -0.079 0.000 2.252 128 I HA -0.275 3.895 4.170 0.000 0.000 0.245 128 I C 2.122 178.130 176.117 -0.181 0.000 1.102 128 I CA 1.219 62.450 61.300 -0.115 0.000 1.385 128 I CB -0.273 37.623 38.000 -0.173 0.000 1.064 128 I HN 0.109 nan 8.210 nan 0.000 0.414 129 L N 0.499 121.572 121.223 -0.251 0.000 1.970 129 L HA -0.173 4.167 4.340 0.000 0.000 0.212 129 L C 2.784 179.411 176.870 -0.406 0.000 1.071 129 L CA 1.904 56.519 54.840 -0.374 0.000 0.751 129 L CB -1.566 40.213 42.059 -0.467 0.000 0.889 129 L HN 0.333 nan 8.230 nan 0.000 0.432 130 G N 0.024 108.653 108.800 -0.285 0.000 2.476 130 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 130 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 130 G C 1.680 176.525 174.900 -0.092 0.000 1.164 130 G CA 1.194 46.222 45.100 -0.120 0.000 0.768 130 G HN 0.338 nan 8.290 nan 0.000 0.560 131 K N 0.046 120.402 120.400 -0.074 0.000 2.032 131 K HA 0.000 4.320 4.320 0.000 0.000 0.209 131 K C 2.565 179.126 176.600 -0.066 0.000 1.048 131 K CA 0.998 57.257 56.287 -0.047 0.000 0.927 131 K CB -0.314 32.170 32.500 -0.028 0.000 0.712 131 K HN 0.351 nan 8.250 nan 0.000 0.441 132 L N 1.361 122.521 121.223 -0.105 0.000 1.971 132 L HA -0.200 4.140 4.340 0.000 0.000 0.215 132 L C 2.380 179.195 176.870 -0.092 0.000 1.072 132 L CA 1.649 56.429 54.840 -0.101 0.000 0.758 132 L CB -0.619 41.362 42.059 -0.129 0.000 0.889 132 L HN 0.417 nan 8.230 nan 0.000 0.433 133 I N -2.902 117.593 120.570 -0.124 0.000 3.749 133 I HA 0.235 4.405 4.170 0.000 0.000 0.314 133 I C 1.451 177.534 176.117 -0.055 0.000 1.267 133 I CA 0.635 61.879 61.300 -0.093 0.000 1.169 133 I CB -0.577 37.351 38.000 -0.121 0.000 1.009 133 I HN 0.396 nan 8.210 nan 0.000 0.444 134 G N 1.666 110.438 108.800 -0.046 0.000 2.302 134 G HA2 -0.380 3.580 3.960 0.000 0.000 0.263 134 G HA3 -0.380 3.580 3.960 0.000 0.000 0.263 134 G C 0.130 175.031 174.900 0.002 0.000 0.995 134 G CA 0.745 45.834 45.100 -0.018 0.000 0.622 134 G HN 0.605 nan 8.290 nan 0.000 0.538 135 D N 1.244 121.652 120.400 0.013 0.000 2.383 135 D HA 0.419 5.059 4.640 0.000 0.000 0.252 135 D C -0.364 175.983 176.300 0.077 0.000 1.166 135 D CA -1.552 52.482 54.000 0.058 0.000 0.879 135 D CB 1.401 42.268 40.800 0.112 0.000 1.164 135 D HN 0.218 nan 8.370 nan 0.000 0.462 136 P HA 0.026 nan 4.420 nan 0.000 0.259 136 P C 0.419 177.753 177.300 0.057 0.000 1.233 136 P CA 0.133 63.265 63.100 0.054 0.000 0.827 136 P CB 0.327 32.045 31.700 0.031 0.000 1.154 137 S N -1.137 114.596 115.700 0.055 0.000 2.577 137 S HA 0.124 4.594 4.470 0.000 0.000 0.219 137 S C 0.348 174.948 174.600 0.000 0.000 0.962 137 S CA -0.754 57.455 58.200 0.016 0.000 0.921 137 S CB -1.298 61.901 63.200 -0.001 0.000 0.789 137 S HN -0.003 nan 8.310 nan 0.000 0.497 138 F N 2.881 122.800 119.950 -0.052 0.000 2.529 138 F HA 0.538 5.066 4.527 0.000 0.000 0.365 138 F C 0.544 176.291 175.800 -0.088 0.000 1.102 138 F CA -0.119 57.843 58.000 -0.063 0.000 1.271 138 F CB 0.162 39.134 39.000 -0.047 0.000 1.120 138 F HN 0.186 nan 8.300 nan 0.000 0.579 139 G N 6.268 114.357 108.800 -1.184 0.000 2.542 139 G HA2 0.500 4.460 3.960 0.000 0.000 0.311 139 G HA3 0.500 4.460 3.960 0.000 0.000 0.311 139 G C -2.000 172.209 174.900 -1.152 0.000 1.298 139 G CA -0.996 43.594 45.100 -0.851 0.000 0.973 139 G HN 0.786 nan 8.290 nan 0.000 0.487 140 L N 4.242 125.129 121.223 -0.560 0.000 2.369 140 L HA 0.396 4.736 4.340 0.000 0.000 0.279 140 L C -1.786 174.929 176.870 -0.259 0.000 1.108 140 L CA -2.230 52.425 54.840 -0.309 0.000 0.852 140 L CB 0.500 42.546 42.059 -0.023 0.000 1.169 140 L HN 0.238 nan 8.230 nan 0.000 0.452 141 P HA 0.096 nan 4.420 nan 0.000 0.271 141 P C -1.067 176.271 177.300 0.064 0.000 1.216 141 P CA -0.031 62.945 63.100 -0.207 0.000 0.776 141 P CB 0.347 31.881 31.700 -0.276 0.000 0.881 142 F N 0.845 120.859 119.950 0.106 0.000 2.422 142 F HA 0.538 5.065 4.527 0.000 0.000 0.333 142 F C -0.471 175.463 175.800 0.223 0.000 1.095 142 F CA -1.598 56.492 58.000 0.150 0.000 1.038 142 F CB 0.665 39.721 39.000 0.093 0.000 1.156 142 F HN 0.265 nan 8.300 nan 0.000 0.483 143 W N 6.478 127.870 121.300 0.154 0.000 2.422 143 W HA 0.275 4.935 4.660 0.000 0.000 0.349 143 W C -0.118 176.335 176.519 -0.110 0.000 1.062 143 W CA -1.394 55.998 57.345 0.078 0.000 1.497 143 W CB -0.023 29.558 29.460 0.201 0.000 1.407 143 W HN 0.817 nan 8.180 nan 0.000 0.393 144 N N 6.356 125.255 118.700 0.331 0.000 3.059 144 N HA -0.100 4.640 4.740 0.000 0.000 0.321 144 N C 1.185 176.693 175.510 -0.004 0.000 1.224 144 N CA -0.153 53.008 53.050 0.186 0.000 1.197 144 N CB -0.158 38.577 38.487 0.412 0.000 1.453 144 N HN 0.655 nan 8.380 nan 0.000 0.544 145 W N 1.243 122.524 121.300 -0.032 0.000 3.077 145 W HA 0.043 4.703 4.660 0.000 0.000 0.245 145 W C 0.315 176.761 176.519 -0.122 0.000 1.316 145 W CA -0.156 57.059 57.345 -0.217 0.000 1.537 145 W CB -0.201 28.846 29.460 -0.689 0.000 1.131 145 W HN 0.333 nan 8.180 nan 0.000 0.695 146 D N -0.156 120.315 120.400 0.119 0.000 2.349 146 D HA -0.045 4.595 4.640 0.000 0.000 0.214 146 D C -0.021 176.457 176.300 0.296 0.000 1.063 146 D CA -0.076 54.060 54.000 0.227 0.000 0.847 146 D CB -0.446 40.448 40.800 0.156 0.000 0.933 146 D HN 0.027 nan 8.370 nan 0.000 0.513 147 N N 1.110 119.924 118.700 0.189 0.000 2.399 147 N HA 0.164 4.905 4.740 0.000 0.000 0.295 147 N C -2.070 173.481 175.510 0.069 0.000 1.048 147 N CA -1.762 51.378 53.050 0.149 0.000 0.886 147 N CB 2.761 41.329 38.487 0.134 0.000 1.185 147 N HN -0.331 nan 8.380 nan 0.000 0.487 148 P HA -0.059 nan 4.420 nan 0.000 0.217 148 P C 0.973 178.259 177.300 -0.024 0.000 1.148 148 P CA 1.141 64.262 63.100 0.034 0.000 0.828 148 P CB 0.131 31.859 31.700 0.046 0.000 0.783 149 G N -1.256 107.485 108.800 -0.097 0.000 2.650 149 G HA2 -0.021 3.940 3.960 0.000 0.000 0.214 149 G HA3 -0.021 3.940 3.960 0.000 0.000 0.214 149 G C 1.230 175.864 174.900 -0.444 0.000 1.136 149 G CA 0.631 45.607 45.100 -0.206 0.000 0.789 149 G HN 0.403 nan 8.290 nan 0.000 0.536 150 G N -0.070 108.478 108.800 -0.419 0.000 3.651 150 G HA2 0.316 4.276 3.960 0.000 0.000 0.279 150 G HA3 0.316 4.276 3.960 0.000 0.000 0.279 150 G C 0.760 175.783 174.900 0.206 0.000 1.024 150 G CA -0.448 44.537 45.100 -0.193 0.000 0.813 150 G HN 0.325 nan 8.290 nan 0.000 0.518 151 M N 1.776 121.443 119.600 0.112 0.000 3.376 151 M HA 0.328 4.808 4.480 0.000 0.000 0.218 151 M C -0.853 175.526 176.300 0.133 0.000 1.295 151 M CA 0.332 55.708 55.300 0.126 0.000 1.386 151 M CB 0.433 33.053 32.600 0.034 0.000 1.205 151 M HN -0.150 nan 8.290 nan 0.000 0.496 152 V N 0.741 120.818 119.914 0.272 0.000 3.000 152 V HA 0.257 4.378 4.120 0.000 0.000 0.300 152 V C -0.711 175.502 176.094 0.198 0.000 1.251 152 V CA -1.207 61.227 62.300 0.223 0.000 0.972 152 V CB 2.800 34.699 31.823 0.127 0.000 1.065 152 V HN 0.339 nan 8.190 nan 0.000 0.431 153 L N 6.793 128.106 121.223 0.150 0.000 2.499 153 L HA 0.343 4.683 4.340 0.000 0.000 0.273 153 L C -2.249 174.392 176.870 -0.381 0.000 1.195 153 L CA -0.313 54.339 54.840 -0.313 0.000 0.882 153 L CB 0.583 42.567 42.059 -0.125 0.000 1.133 153 L HN 0.432 nan 8.230 nan 0.000 0.483 154 P HA -0.033 nan 4.420 nan 0.000 0.260 154 P C -0.116 176.908 177.300 -0.460 0.000 1.185 154 P CA 0.150 62.941 63.100 -0.514 0.000 0.763 154 P CB 0.408 31.626 31.700 -0.803 0.000 0.776 155 D N 4.647 124.932 120.400 -0.193 0.000 2.116 155 D HA -0.254 4.386 4.640 0.000 0.000 0.193 155 D C 1.536 177.793 176.300 -0.072 0.000 0.998 155 D CA 1.661 55.613 54.000 -0.079 0.000 0.836 155 D CB -0.883 39.939 40.800 0.035 0.000 0.951 155 D HN 0.466 nan 8.370 nan 0.000 0.449 156 F N 0.706 120.675 119.950 0.032 0.000 2.346 156 F HA -0.004 4.523 4.527 0.000 0.000 0.301 156 F C 2.168 177.997 175.800 0.049 0.000 1.070 156 F CA 0.463 58.490 58.000 0.045 0.000 1.407 156 F CB -0.826 38.212 39.000 0.065 0.000 1.072 156 F HN -0.086 nan 8.300 nan 0.000 0.543 157 L N 0.427 121.396 121.223 -0.424 0.000 2.156 157 L HA -0.112 4.228 4.340 0.000 0.000 0.208 157 L C 1.961 178.834 176.870 0.004 0.000 1.095 157 L CA 1.316 56.029 54.840 -0.212 0.000 0.770 157 L CB -0.754 41.097 42.059 -0.346 0.000 0.914 157 L HN 0.219 nan 8.230 nan 0.000 0.439 158 N N 0.037 118.741 118.700 0.007 0.000 2.521 158 N HA -0.118 4.623 4.740 0.000 0.000 0.188 158 N C 0.205 175.829 175.510 0.189 0.000 1.146 158 N CA 0.142 53.277 53.050 0.142 0.000 0.893 158 N CB -0.164 38.356 38.487 0.055 0.000 0.975 158 N HN 0.120 nan 8.380 nan 0.000 0.451 159 D N -0.394 120.090 120.400 0.139 0.000 2.338 159 D HA 0.020 4.660 4.640 0.000 0.000 0.255 159 D C 0.530 176.796 176.300 -0.056 0.000 1.237 159 D CA -0.069 53.956 54.000 0.042 0.000 0.883 159 D CB 0.585 41.425 40.800 0.068 0.000 1.087 159 D HN 0.226 nan 8.370 nan 0.000 0.485 160 S N 1.518 117.002 115.700 -0.361 0.000 2.727 160 S HA -0.086 4.385 4.470 0.000 0.000 0.226 160 S C 1.233 175.602 174.600 -0.385 0.000 0.963 160 S CA 0.665 58.365 58.200 -0.832 0.000 0.950 160 S CB -0.516 62.072 63.200 -1.020 0.000 0.779 160 S HN 0.530 nan 8.310 nan 0.000 0.532 161 T N -3.403 111.049 114.554 -0.170 0.000 3.016 161 T HA 0.324 4.675 4.350 0.000 0.000 0.271 161 T C 0.483 175.161 174.700 -0.036 0.000 0.968 161 T CA -0.173 61.872 62.100 -0.091 0.000 0.891 161 T CB 0.162 68.987 68.868 -0.073 0.000 1.149 161 T HN 0.208 nan 8.240 nan 0.000 0.524 162 S N 1.640 117.337 115.700 -0.005 0.000 2.617 162 S HA 0.404 4.874 4.470 0.000 0.000 0.269 162 S C 1.614 176.226 174.600 0.019 0.000 1.292 162 S CA 0.006 58.217 58.200 0.018 0.000 1.010 162 S CB 1.020 64.259 63.200 0.064 0.000 0.944 162 S HN 0.531 nan 8.310 nan 0.000 0.536 163 S N 3.211 118.889 115.700 -0.037 0.000 2.453 163 S HA 0.019 4.489 4.470 0.000 0.000 0.231 163 S C 1.618 176.155 174.600 -0.104 0.000 1.005 163 S CA 0.472 58.615 58.200 -0.094 0.000 0.949 163 S CB -0.537 62.570 63.200 -0.155 0.000 0.774 163 S HN 0.688 nan 8.310 nan 0.000 0.510 164 L N -0.444 120.746 121.223 -0.054 0.000 2.376 164 L HA 0.173 4.513 4.340 0.000 0.000 0.219 164 L C 1.239 178.137 176.870 0.047 0.000 1.133 164 L CA 0.249 55.072 54.840 -0.029 0.000 0.816 164 L CB -0.701 41.367 42.059 0.014 0.000 0.933 164 L HN 0.308 nan 8.230 nan 0.000 0.449 165 Y N 1.795 122.072 120.300 -0.038 0.000 2.480 165 Y HA 0.124 4.675 4.550 0.000 0.000 0.338 165 Y C -0.108 175.794 175.900 0.003 0.000 1.220 165 Y CA -0.092 57.997 58.100 -0.017 0.000 1.430 165 Y CB 0.508 38.957 38.460 -0.017 0.000 1.311 165 Y HN -0.049 nan 8.280 nan 0.000 0.575 166 D N 2.010 121.953 120.400 -0.761 0.000 2.861 166 D HA 0.141 4.781 4.640 0.000 0.000 0.216 166 D C -0.101 175.700 176.300 -0.831 0.000 1.323 166 D CA -0.055 53.647 54.000 -0.496 0.000 0.917 166 D CB 1.271 41.972 40.800 -0.164 0.000 1.582 166 D HN 0.513 nan 8.370 nan 0.000 0.576 167 S N 2.581 117.942 115.700 -0.565 0.000 2.453 167 S HA -0.037 4.433 4.470 0.000 0.000 0.231 167 S C 0.790 175.295 174.600 -0.159 0.000 1.005 167 S CA 0.028 58.041 58.200 -0.311 0.000 0.949 167 S CB -0.153 63.069 63.200 0.036 0.000 0.774 167 S HN 0.482 nan 8.310 nan 0.000 0.510 168 N N 2.909 121.537 118.700 -0.120 0.000 2.819 168 N HA 0.250 4.990 4.740 0.000 0.000 0.284 168 N C -0.405 175.064 175.510 -0.070 0.000 1.196 168 N CA 0.292 53.309 53.050 -0.056 0.000 1.114 168 N CB 0.079 38.561 38.487 -0.008 0.000 1.437 168 N HN 0.493 nan 8.380 nan 0.000 0.518 169 R N 0.393 120.836 120.500 -0.096 0.000 2.707 169 R HA 0.245 4.585 4.340 0.000 0.000 0.272 169 R C -0.595 175.627 176.300 -0.130 0.000 1.011 169 R CA -0.907 55.132 56.100 -0.101 0.000 0.893 169 R CB 1.314 31.534 30.300 -0.133 0.000 1.233 169 R HN 0.127 nan 8.270 nan 0.000 0.464 170 N N 2.417 121.008 118.700 -0.181 0.000 2.406 170 N HA -0.048 4.693 4.740 0.000 0.000 0.269 170 N C 0.409 175.729 175.510 -0.318 0.000 1.210 170 N CA 0.312 53.187 53.050 -0.292 0.000 0.966 170 N CB 0.894 39.105 38.487 -0.459 0.000 1.293 170 N HN 0.450 nan 8.380 nan 0.000 0.491 171 Q N 1.409 121.079 119.800 -0.215 0.000 2.522 171 Q HA -0.063 4.278 4.340 0.000 0.000 0.216 171 Q C 0.549 176.436 176.000 -0.189 0.000 0.986 171 Q CA 0.800 56.509 55.803 -0.157 0.000 0.901 171 Q CB -0.054 28.628 28.738 -0.092 0.000 0.954 171 Q HN 0.482 nan 8.270 nan 0.000 0.502 172 S N -1.038 114.463 115.700 -0.331 0.000 2.540 172 S HA 0.087 4.557 4.470 0.000 0.000 0.218 172 S C 0.448 174.905 174.600 -0.238 0.000 0.977 172 S CA -0.219 57.807 58.200 -0.289 0.000 0.918 172 S CB 0.107 63.105 63.200 -0.338 0.000 0.806 172 S HN 0.509 nan 8.310 nan 0.000 0.496 173 H N 0.454 119.270 119.070 -0.423 0.000 2.467 173 H HA 0.371 4.927 4.556 0.000 0.000 0.275 173 H C -0.357 174.733 175.328 -0.397 0.000 1.131 173 H CA -0.448 55.175 56.048 -0.710 0.000 0.989 173 H CB 0.321 29.088 29.762 -1.659 0.000 1.696 173 H HN 0.145 nan 8.280 nan 0.000 0.574 174 L N 0.642 121.828 121.223 -0.062 0.000 2.421 174 L HA 0.161 4.501 4.340 0.000 0.000 0.263 174 L C -1.067 175.839 176.870 0.061 0.000 1.122 174 L CA -1.978 52.858 54.840 -0.008 0.000 0.804 174 L CB 0.872 42.922 42.059 -0.016 0.000 1.150 174 L HN 0.005 nan 8.230 nan 0.000 0.457 175 P HA -0.291 nan 4.420 nan 0.000 0.239 175 P C -1.557 175.794 177.300 0.085 0.000 1.080 175 P CA 2.081 65.217 63.100 0.060 0.000 1.012 175 P CB -0.791 30.926 31.700 0.029 0.000 0.725 176 P HA 0.012 nan 4.420 nan 0.000 0.222 176 P C 0.481 177.849 177.300 0.114 0.000 1.157 176 P CA 0.785 63.935 63.100 0.084 0.000 0.816 176 P CB -0.205 31.534 31.700 0.065 0.000 0.813 177 V N 2.799 122.801 119.914 0.145 0.000 2.585 177 V HA 0.171 4.292 4.120 0.000 0.000 0.296 177 V C 0.302 176.562 176.094 0.277 0.000 1.035 177 V CA -0.670 61.750 62.300 0.199 0.000 1.084 177 V CB 0.495 32.449 31.823 0.218 0.000 0.953 177 V HN -0.002 nan 8.190 nan 0.000 0.483 178 V N 5.628 125.660 119.914 0.196 0.000 2.614 178 V HA 0.518 4.638 4.120 0.000 0.000 0.291 178 V C 0.532 176.622 176.094 -0.006 0.000 1.049 178 V CA -0.012 62.353 62.300 0.108 0.000 1.038 178 V CB 1.258 33.108 31.823 0.046 0.000 0.980 178 V HN 1.353 nan 8.190 nan 0.000 0.481 179 V N 4.332 124.009 119.914 -0.396 0.000 2.585 179 V HA 0.225 4.345 4.120 0.000 0.000 0.296 179 V C 0.198 175.814 176.094 -0.796 0.000 1.035 179 V CA 0.264 61.781 62.300 -1.306 0.000 1.084 179 V CB 1.049 32.060 31.823 -1.353 0.000 0.953 179 V HN 1.190 nan 8.190 nan 0.000 0.483 180 D N 5.362 125.246 120.400 -0.861 0.000 2.428 180 D HA 0.214 4.855 4.640 0.000 0.000 0.221 180 D C 0.998 177.050 176.300 -0.413 0.000 1.123 180 D CA -0.114 53.666 54.000 -0.366 0.000 0.869 180 D CB 0.972 41.741 40.800 -0.052 0.000 1.032 180 D HN 0.600 nan 8.370 nan 0.000 0.506 181 L N 2.693 123.695 121.223 -0.369 0.000 2.261 181 L HA -0.022 4.318 4.340 0.000 0.000 0.216 181 L C 1.875 178.593 176.870 -0.253 0.000 1.114 181 L CA 1.177 55.786 54.840 -0.386 0.000 0.777 181 L CB 0.020 41.886 42.059 -0.321 0.000 0.910 181 L HN 0.490 nan 8.230 nan 0.000 0.440 182 G N -2.140 106.575 108.800 -0.143 0.000 3.523 182 G HA2 -0.070 3.890 3.960 0.000 0.000 0.270 182 G HA3 -0.070 3.890 3.960 0.000 0.000 0.270 182 G C 0.034 174.925 174.900 -0.014 0.000 1.134 182 G CA -0.461 44.590 45.100 -0.082 0.000 0.825 182 G HN 0.125 nan 8.290 nan 0.000 0.534 183 Y N 3.144 123.368 120.300 -0.127 0.000 2.852 183 Y HA -0.083 4.468 4.550 0.000 0.000 0.343 183 Y C 1.062 176.960 175.900 -0.003 0.000 1.280 183 Y CA -0.146 57.941 58.100 -0.022 0.000 1.604 183 Y CB 0.543 39.035 38.460 0.053 0.000 1.216 183 Y HN 0.363 nan 8.280 nan 0.000 0.541 184 N N 3.721 122.134 118.700 -0.478 0.000 2.238 184 N HA 0.178 4.918 4.740 0.000 0.000 0.222 184 N C 0.762 175.922 175.510 -0.583 0.000 1.133 184 N CA 0.339 53.144 53.050 -0.407 0.000 0.854 184 N CB 0.307 38.669 38.487 -0.209 0.000 1.041 184 N HN 0.891 nan 8.380 nan 0.000 0.510 185 G N -0.690 107.331 108.800 -1.297 0.000 2.204 185 G HA2 0.167 4.128 3.960 0.000 0.000 0.244 185 G HA3 0.167 4.128 3.960 0.000 0.000 0.244 185 G C -0.218 174.479 174.900 -0.339 0.000 1.062 185 G CA -0.051 44.593 45.100 -0.760 0.000 0.798 185 G HN 0.966 nan 8.290 nan 0.000 0.496 186 A N -0.235 122.406 122.820 -0.299 0.000 2.518 186 A HA 0.584 4.904 4.320 0.000 0.000 0.295 186 A C -0.823 176.867 177.584 0.175 0.000 1.052 186 A CA -0.524 51.514 52.037 0.002 0.000 0.824 186 A CB 1.158 20.131 19.000 -0.046 0.000 1.325 186 A HN 0.136 nan 8.150 nan 0.000 0.394 187 D N 2.963 123.511 120.400 0.246 0.000 2.312 187 D HA 0.435 5.075 4.640 0.000 0.000 0.252 187 D C 0.840 177.234 176.300 0.157 0.000 1.150 187 D CA 0.731 54.894 54.000 0.272 0.000 0.870 187 D CB 1.568 42.520 40.800 0.252 0.000 1.153 187 D HN 0.689 nan 8.370 nan 0.000 0.457 188 T N -0.792 113.850 114.554 0.148 0.000 2.902 188 T HA 0.245 4.595 4.350 0.000 0.000 0.280 188 T C 0.138 174.891 174.700 0.089 0.000 0.992 188 T CA -0.921 61.236 62.100 0.094 0.000 1.015 188 T CB 1.543 70.457 68.868 0.076 0.000 1.044 188 T HN -0.012 nan 8.240 nan 0.000 0.520 189 D N 1.426 121.865 120.400 0.064 0.000 2.557 189 D HA 0.384 5.024 4.640 0.000 0.000 0.236 189 D C -0.327 176.003 176.300 0.049 0.000 1.154 189 D CA -0.410 53.624 54.000 0.057 0.000 0.985 189 D CB -0.156 40.672 40.800 0.045 0.000 1.010 189 D HN 0.660 nan 8.370 nan 0.000 0.516 190 V N 0.317 120.264 119.914 0.055 0.000 2.823 190 V HA 0.744 4.864 4.120 0.000 0.000 0.312 190 V C 0.401 176.524 176.094 0.047 0.000 1.072 190 V CA -0.801 61.525 62.300 0.045 0.000 0.937 190 V CB 1.428 33.275 31.823 0.040 0.000 1.013 190 V HN 0.314 nan 8.190 nan 0.000 0.430 191 T N 0.390 114.967 114.554 0.039 0.000 2.802 191 T HA 0.182 4.532 4.350 0.000 0.000 0.305 191 T C 0.627 175.351 174.700 0.040 0.000 1.053 191 T CA 0.401 62.525 62.100 0.039 0.000 1.058 191 T CB 0.451 69.338 68.868 0.032 0.000 0.988 191 T HN 0.773 nan 8.240 nan 0.000 0.539 192 D N 0.248 120.673 120.400 0.042 0.000 2.123 192 D HA -0.112 4.529 4.640 0.000 0.000 0.196 192 D C 2.124 178.443 176.300 0.033 0.000 0.992 192 D CA 1.276 55.301 54.000 0.041 0.000 0.833 192 D CB -0.328 40.498 40.800 0.044 0.000 0.954 192 D HN 0.601 nan 8.370 nan 0.000 0.455 193 Q N 0.047 119.866 119.800 0.031 0.000 2.061 193 Q HA -0.187 4.154 4.340 0.000 0.000 0.204 193 Q C 2.002 178.018 176.000 0.026 0.000 0.984 193 Q CA 1.492 57.312 55.803 0.028 0.000 0.846 193 Q CB -0.258 28.495 28.738 0.026 0.000 0.902 193 Q HN 0.131 nan 8.270 nan 0.000 0.421 194 Q N -0.251 119.564 119.800 0.025 0.000 2.079 194 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 194 Q C 1.939 177.952 176.000 0.020 0.000 0.974 194 Q CA 1.816 57.633 55.803 0.023 0.000 0.840 194 Q CB -0.187 28.566 28.738 0.024 0.000 0.898 194 Q HN 0.227 nan 8.270 nan 0.000 0.430 195 R N -0.172 120.340 120.500 0.020 0.000 2.083 195 R HA -0.062 4.278 4.340 0.000 0.000 0.237 195 R C 2.136 178.437 176.300 0.002 0.000 1.137 195 R CA 1.803 57.908 56.100 0.009 0.000 0.951 195 R CB -0.603 29.704 30.300 0.011 0.000 0.851 195 R HN 0.416 nan 8.270 nan 0.000 0.434 196 I N -0.225 120.353 120.570 0.013 0.000 2.208 196 I HA -0.295 3.875 4.170 0.000 0.000 0.245 196 I C 1.982 178.119 176.117 0.032 0.000 1.097 196 I CA 1.781 63.094 61.300 0.022 0.000 1.363 196 I CB -0.408 37.611 38.000 0.031 0.000 1.051 196 I HN 0.277 nan 8.210 nan 0.000 0.413 197 T N 0.191 114.763 114.554 0.030 0.000 2.684 197 T HA -0.184 4.166 4.350 0.000 0.000 0.267 197 T C 1.490 176.210 174.700 0.033 0.000 1.036 197 T CA 1.715 63.835 62.100 0.033 0.000 1.148 197 T CB -0.289 68.594 68.868 0.026 0.000 0.863 197 T HN 0.330 nan 8.240 nan 0.000 0.436 198 D N 1.066 121.478 120.400 0.020 0.000 2.117 198 D HA -0.040 4.601 4.640 0.000 0.000 0.198 198 D C 2.152 178.455 176.300 0.006 0.000 0.982 198 D CA 0.707 54.715 54.000 0.013 0.000 0.828 198 D CB -0.504 40.297 40.800 0.002 0.000 0.967 198 D HN 0.228 nan 8.370 nan 0.000 0.464 199 N N 0.594 119.291 118.700 -0.005 0.000 2.120 199 N HA -0.079 4.661 4.740 0.000 0.000 0.188 199 N C 2.036 177.559 175.510 0.020 0.000 1.024 199 N CA 0.449 53.486 53.050 -0.022 0.000 0.852 199 N CB -0.337 38.127 38.487 -0.037 0.000 1.003 199 N HN 0.258 nan 8.380 nan 0.000 0.424 200 L N 0.307 121.576 121.223 0.075 0.000 2.109 200 L HA -0.012 4.328 4.340 0.000 0.000 0.207 200 L C 2.357 179.328 176.870 0.168 0.000 1.086 200 L CA 0.778 55.714 54.840 0.160 0.000 0.760 200 L CB -0.446 41.723 42.059 0.183 0.000 0.910 200 L HN 0.105 nan 8.230 nan 0.000 0.437 201 A N 0.277 123.164 122.820 0.111 0.000 1.858 201 A HA -0.216 4.104 4.320 0.000 0.000 0.216 201 A C 2.226 179.879 177.584 0.116 0.000 1.190 201 A CA 1.408 53.517 52.037 0.119 0.000 0.617 201 A CB -0.822 18.220 19.000 0.070 0.000 0.827 201 A HN 0.329 nan 8.150 nan 0.000 0.443 202 L N -0.923 120.325 121.223 0.042 0.000 2.079 202 L HA -0.168 4.172 4.340 0.000 0.000 0.210 202 L C 2.210 179.048 176.870 -0.054 0.000 1.081 202 L CA 2.191 57.025 54.840 -0.010 0.000 0.752 202 L CB -0.921 41.106 42.059 -0.053 0.000 0.896 202 L HN 0.317 nan 8.230 nan 0.000 0.433 203 M N -1.278 118.267 119.600 -0.092 0.000 2.117 203 M HA -0.235 4.246 4.480 0.000 0.000 0.262 203 M C 2.289 178.399 176.300 -0.317 0.000 1.065 203 M CA 1.472 56.574 55.300 -0.330 0.000 1.114 203 M CB -1.442 30.798 32.600 -0.600 0.000 1.361 203 M HN 0.331 nan 8.290 nan 0.000 0.408 204 Y N 0.957 121.218 120.300 -0.065 0.000 2.181 204 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 204 Y C 2.508 178.443 175.900 0.059 0.000 1.146 204 Y CA 1.923 60.102 58.100 0.131 0.000 1.164 204 Y CB -0.241 38.353 38.460 0.223 0.000 0.982 204 Y HN 0.147 nan 8.280 nan 0.000 0.515 205 K N -0.524 119.898 120.400 0.035 0.000 2.063 205 K HA -0.209 4.112 4.320 0.000 0.000 0.208 205 K C 1.957 178.516 176.600 -0.069 0.000 1.048 205 K CA 1.720 57.998 56.287 -0.015 0.000 0.928 205 K CB -0.003 32.519 32.500 0.037 0.000 0.713 205 K HN 0.324 nan 8.250 nan 0.000 0.442 206 Q N -0.819 118.931 119.800 -0.083 0.000 2.378 206 Q HA 0.003 4.343 4.340 0.000 0.000 0.205 206 Q C 1.665 177.659 176.000 -0.010 0.000 0.954 206 Q CA 0.782 56.551 55.803 -0.056 0.000 0.901 206 Q CB 0.346 29.036 28.738 -0.080 0.000 0.981 206 Q HN 0.364 nan 8.270 nan 0.000 0.483 207 M N -1.208 118.334 119.600 -0.096 0.000 2.491 207 M HA 0.078 4.558 4.480 0.000 0.000 0.259 207 M C 1.612 177.946 176.300 0.057 0.000 1.163 207 M CA 0.438 55.744 55.300 0.010 0.000 1.109 207 M CB 0.607 33.089 32.600 -0.198 0.000 1.353 207 M HN -0.081 nan 8.290 nan 0.000 0.500 208 V N -1.227 118.599 119.914 -0.148 0.000 3.097 208 V HA 0.019 4.139 4.120 0.000 0.000 0.223 208 V C 2.093 178.094 176.094 -0.156 0.000 1.199 208 V CA 1.132 63.300 62.300 -0.220 0.000 1.260 208 V CB -0.592 30.836 31.823 -0.658 0.000 1.155 208 V HN 0.199 nan 8.190 nan 0.000 0.509 209 T N 1.294 115.706 114.554 -0.236 0.000 2.635 209 T HA -0.222 4.128 4.350 0.000 0.000 0.267 209 T C 1.167 175.863 174.700 -0.006 0.000 1.040 209 T CA 2.313 64.368 62.100 -0.075 0.000 1.156 209 T CB -0.439 68.413 68.868 -0.026 0.000 0.863 209 T HN 0.498 nan 8.240 nan 0.000 0.430 210 N N 0.524 119.226 118.700 0.003 0.000 2.320 210 N HA 0.442 5.182 4.740 0.000 0.000 0.237 210 N C 0.272 175.834 175.510 0.088 0.000 1.129 210 N CA -0.195 52.876 53.050 0.035 0.000 0.854 210 N CB 0.512 39.008 38.487 0.015 0.000 1.083 210 N HN 0.254 nan 8.380 nan 0.000 0.504 211 A N -0.328 122.578 122.820 0.144 0.000 2.594 211 A HA 0.369 4.689 4.320 0.000 0.000 0.292 211 A C 1.695 179.516 177.584 0.395 0.000 1.026 211 A CA -0.381 51.843 52.037 0.310 0.000 0.983 211 A CB -0.072 19.177 19.000 0.415 0.000 1.233 211 A HN 0.309 nan 8.150 nan 0.000 0.519 212 G N 0.563 109.480 108.800 0.194 0.000 2.450 212 G HA2 0.085 4.045 3.960 0.000 0.000 0.220 212 G HA3 0.085 4.045 3.960 0.000 0.000 0.220 212 G C 0.958 175.942 174.900 0.140 0.000 1.130 212 G CA 1.653 46.823 45.100 0.118 0.000 0.760 212 G HN 0.865 nan 8.290 nan 0.000 0.557 213 T N -4.430 110.245 114.554 0.202 0.000 2.930 213 T HA 0.683 5.033 4.350 0.000 0.000 0.290 213 T C 1.334 176.192 174.700 0.263 0.000 1.052 213 T CA 0.205 62.410 62.100 0.174 0.000 1.017 213 T CB 1.934 70.854 68.868 0.086 0.000 1.137 213 T HN 0.223 nan 8.240 nan 0.000 0.511 214 A N 0.237 123.132 122.820 0.126 0.000 1.940 214 A HA -0.068 4.252 4.320 0.000 0.000 0.219 214 A C 2.181 179.612 177.584 -0.255 0.000 1.176 214 A CA 1.847 53.812 52.037 -0.120 0.000 0.631 214 A CB -1.093 17.512 19.000 -0.659 0.000 0.814 214 A HN 0.996 nan 8.150 nan 0.000 0.446 215 E N -0.262 119.865 120.200 -0.122 0.000 2.077 215 E HA -0.152 4.198 4.350 0.000 0.000 0.193 215 E C 1.954 178.565 176.600 0.019 0.000 0.989 215 E CA 1.007 57.422 56.400 0.024 0.000 0.800 215 E CB -0.166 29.585 29.700 0.085 0.000 0.746 215 E HN 0.656 nan 8.360 nan 0.000 0.452 216 L N -0.192 121.058 121.223 0.045 0.000 2.093 216 L HA -0.151 4.189 4.340 0.000 0.000 0.208 216 L C 2.379 179.262 176.870 0.022 0.000 1.085 216 L CA 0.950 55.820 54.840 0.049 0.000 0.755 216 L CB -0.356 41.761 42.059 0.096 0.000 0.904 216 L HN 0.201 nan 8.230 nan 0.000 0.435 217 F N 0.371 120.206 119.950 -0.191 0.000 2.164 217 F HA -0.017 4.510 4.527 0.000 0.000 0.287 217 F C 2.136 177.748 175.800 -0.312 0.000 1.086 217 F CA 1.085 58.835 58.000 -0.416 0.000 1.249 217 F CB -0.054 38.277 39.000 -1.114 0.000 1.059 217 F HN -0.207 nan 8.300 nan 0.000 0.490 218 L N 0.136 121.157 121.223 -0.335 0.000 2.313 218 L HA 0.243 4.583 4.340 0.000 0.000 0.214 218 L C 0.973 177.875 176.870 0.055 0.000 1.119 218 L CA 0.527 55.265 54.840 -0.169 0.000 0.809 218 L CB -1.082 40.901 42.059 -0.126 0.000 0.933 218 L HN 0.434 nan 8.230 nan 0.000 0.449 219 G N -0.093 108.720 108.800 0.022 0.000 2.555 219 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 219 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 219 G C -0.834 174.138 174.900 0.120 0.000 1.275 219 G CA -0.976 44.151 45.100 0.044 0.000 0.871 219 G HN -0.091 nan 8.290 nan 0.000 0.603 220 K N 0.169 120.565 120.400 -0.006 0.000 2.258 220 K HA 0.578 4.898 4.320 0.000 0.000 0.264 220 K C 1.027 177.371 176.600 -0.426 0.000 1.007 220 K CA 0.248 56.467 56.287 -0.114 0.000 0.941 220 K CB 1.234 33.659 32.500 -0.125 0.000 0.966 220 K HN 1.259 nan 8.250 nan 0.000 0.480 221 A N 1.968 124.354 122.820 -0.723 0.000 2.531 221 A HA 0.036 4.356 4.320 0.000 0.000 0.236 221 A C -0.872 176.059 177.584 -1.089 0.000 1.062 221 A CA 0.430 51.463 52.037 -1.672 0.000 0.760 221 A CB -0.123 18.091 19.000 -1.310 0.000 0.995 221 A HN 0.618 nan 8.150 nan 0.000 0.501 222 Y N 1.664 121.118 120.300 -1.411 0.000 2.315 222 Y HA 0.559 5.109 4.550 0.000 0.000 0.324 222 Y C -0.173 175.752 175.900 0.043 0.000 1.062 222 Y CA -0.683 57.191 58.100 -0.377 0.000 1.159 222 Y CB 1.273 39.673 38.460 -0.100 0.000 1.145 222 Y HN 0.833 nan 8.280 nan 0.000 0.442 223 R N 2.959 123.286 120.500 -0.289 0.000 2.892 223 R HA 0.864 5.204 4.340 0.000 0.000 0.265 223 R C -0.618 175.390 176.300 -0.485 0.000 1.025 223 R CA -1.109 54.852 56.100 -0.231 0.000 0.982 223 R CB 1.484 31.718 30.300 -0.111 0.000 1.185 223 R HN 0.767 nan 8.270 nan 0.000 0.484 224 A N 0.618 123.188 122.820 -0.417 0.000 2.587 224 A HA 0.327 4.648 4.320 0.000 0.000 0.235 224 A C 1.269 178.220 177.584 -1.055 0.000 1.044 224 A CA 1.255 52.877 52.037 -0.691 0.000 0.754 224 A CB -0.852 17.897 19.000 -0.418 0.000 0.968 224 A HN 0.970 nan 8.150 nan 0.000 0.509 225 G N 2.035 109.875 108.800 -1.600 0.000 2.205 225 G HA2 -0.223 3.738 3.960 0.000 0.000 0.261 225 G HA3 -0.223 3.738 3.960 0.000 0.000 0.261 225 G C 0.004 174.628 174.900 -0.460 0.000 0.980 225 G CA 0.535 44.923 45.100 -1.188 0.000 0.632 225 G HN 0.884 nan 8.290 nan 0.000 0.533 226 D N 0.978 121.113 120.400 -0.442 0.000 2.344 226 D HA 0.619 5.260 4.640 0.000 0.000 0.244 226 D C 0.930 177.203 176.300 -0.044 0.000 1.134 226 D CA 0.650 54.524 54.000 -0.210 0.000 0.930 226 D CB 1.059 41.739 40.800 -0.200 0.000 1.175 226 D HN 0.678 nan 8.370 nan 0.000 0.437 227 A N 1.970 124.821 122.820 0.053 0.000 2.366 227 A HA 0.452 4.772 4.320 0.000 0.000 0.249 227 A C -2.067 175.662 177.584 0.242 0.000 1.084 227 A CA -0.826 51.274 52.037 0.105 0.000 0.794 227 A CB -0.164 18.870 19.000 0.056 0.000 1.034 227 A HN 0.423 nan 8.150 nan 0.000 0.491 228 P HA 0.194 nan 4.420 nan 0.000 0.276 228 P C -0.388 176.888 177.300 -0.040 0.000 1.261 228 P CA 0.115 63.260 63.100 0.075 0.000 0.800 228 P CB 0.653 32.392 31.700 0.064 0.000 1.066 229 S N -0.167 115.434 115.700 -0.165 0.000 3.524 229 S HA -0.088 4.382 4.470 0.000 0.000 0.377 229 S C -0.952 173.593 174.600 -0.091 0.000 0.949 229 S CA 0.407 58.538 58.200 -0.116 0.000 1.264 229 S CB -1.809 61.367 63.200 -0.040 0.000 0.918 229 S HN 0.587 nan 8.310 nan 0.000 0.517 230 P HA 0.127 nan 4.420 nan 0.000 0.217 230 P C 0.768 178.019 177.300 -0.081 0.000 1.151 230 P CA 1.636 64.689 63.100 -0.079 0.000 0.828 230 P CB -0.022 31.626 31.700 -0.086 0.000 0.788 231 G N -0.841 107.903 108.800 -0.094 0.000 2.093 231 G HA2 0.431 4.392 3.960 0.000 0.000 0.298 231 G HA3 0.431 4.392 3.960 0.000 0.000 0.298 231 G C -1.159 173.686 174.900 -0.091 0.000 1.713 231 G CA -0.160 44.891 45.100 -0.081 0.000 0.907 231 G HN 0.271 nan 8.290 nan 0.000 0.702 232 A N 1.030 123.784 122.820 -0.110 0.000 2.351 232 A HA 0.900 5.221 4.320 0.000 0.000 0.257 232 A C 1.199 178.681 177.584 -0.170 0.000 1.087 232 A CA 0.507 52.440 52.037 -0.173 0.000 0.798 232 A CB 0.734 19.606 19.000 -0.214 0.000 1.033 232 A HN 1.921 nan 8.150 nan 0.000 0.488 233 G N -0.441 108.222 108.800 -0.227 0.000 2.535 233 G HA2 0.375 4.335 3.960 0.000 0.000 0.282 233 G HA3 0.375 4.335 3.960 0.000 0.000 0.282 233 G C 1.290 176.054 174.900 -0.228 0.000 1.350 233 G CA 0.463 45.439 45.100 -0.207 0.000 1.039 233 G HN 1.371 nan 8.290 nan 0.000 0.509 234 S N -0.883 114.702 115.700 -0.191 0.000 2.355 234 S HA -0.110 4.360 4.470 0.000 0.000 0.222 234 S C 2.211 176.712 174.600 -0.166 0.000 1.031 234 S CA 1.033 59.154 58.200 -0.132 0.000 0.993 234 S CB -0.245 62.934 63.200 -0.036 0.000 0.859 234 S HN 0.302 nan 8.310 nan 0.000 0.453 235 I N 2.398 122.838 120.570 -0.217 0.000 2.361 235 I HA -0.058 4.113 4.170 0.000 0.000 0.251 235 I C 2.732 178.695 176.117 -0.257 0.000 1.133 235 I CA 1.411 62.624 61.300 -0.144 0.000 1.413 235 I CB -1.271 36.752 38.000 0.039 0.000 1.073 235 I HN 0.566 nan 8.210 nan 0.000 0.424 236 E N 0.194 120.081 120.200 -0.521 0.000 2.208 236 E HA -0.139 4.211 4.350 0.000 0.000 0.193 236 E C 1.907 178.372 176.600 -0.225 0.000 0.988 236 E CA 1.148 57.110 56.400 -0.730 0.000 0.828 236 E CB 0.299 29.120 29.700 -1.466 0.000 0.763 236 E HN 0.381 nan 8.360 nan 0.000 0.478 237 T N -0.716 113.710 114.554 -0.213 0.000 2.706 237 T HA -0.061 4.289 4.350 0.000 0.000 0.255 237 T C 1.905 176.549 174.700 -0.094 0.000 1.048 237 T CA 1.319 63.343 62.100 -0.127 0.000 1.153 237 T CB -0.168 68.626 68.868 -0.124 0.000 0.865 237 T HN 0.002 nan 8.240 nan 0.000 0.414 238 S N 0.334 115.970 115.700 -0.108 0.000 2.468 238 S HA 0.127 4.597 4.470 0.000 0.000 0.226 238 S C -1.008 173.492 174.600 -0.167 0.000 1.051 238 S CA -0.000 58.129 58.200 -0.117 0.000 0.943 238 S CB -0.626 62.511 63.200 -0.106 0.000 0.810 238 S HN 0.245 nan 8.310 nan 0.000 0.509 239 P HA -0.002 nan 4.420 nan 0.000 0.217 239 P C 1.379 178.450 177.300 -0.380 0.000 1.153 239 P CA 0.776 63.652 63.100 -0.374 0.000 0.843 239 P CB -0.190 31.274 31.700 -0.394 0.000 0.794 240 H N 0.149 119.062 119.070 -0.263 0.000 2.319 240 H HA -0.101 4.455 4.556 0.000 0.000 0.299 240 H C 1.637 177.064 175.328 0.165 0.000 1.092 240 H CA 1.400 57.415 56.048 -0.055 0.000 1.302 240 H CB -0.246 29.449 29.762 -0.112 0.000 1.373 240 H HN -0.095 nan 8.280 nan 0.000 0.497 241 I N 1.036 121.536 120.570 -0.115 0.000 2.233 241 I HA -0.099 4.072 4.170 0.000 0.000 0.243 241 I C -0.462 175.651 176.117 -0.007 0.000 1.093 241 I CA 0.467 61.718 61.300 -0.081 0.000 1.380 241 I CB -1.996 35.981 38.000 -0.039 0.000 1.067 241 I HN 0.212 nan 8.210 nan 0.000 0.413 242 P HA -0.147 nan 4.420 nan 0.000 0.217 242 P C 2.103 179.409 177.300 0.010 0.000 1.148 242 P CA 1.502 64.622 63.100 0.034 0.000 0.828 242 P CB 0.079 31.746 31.700 -0.055 0.000 0.783 243 I N -2.031 118.374 120.570 -0.275 0.000 2.252 243 I HA -0.250 3.921 4.170 0.000 0.000 0.245 243 I C 2.482 178.493 176.117 -0.177 0.000 1.102 243 I CA 1.177 62.207 61.300 -0.450 0.000 1.385 243 I CB -0.754 36.538 38.000 -1.181 0.000 1.064 243 I HN 0.106 nan 8.210 nan 0.000 0.414 244 H N 1.473 120.464 119.070 -0.130 0.000 2.319 244 H HA -0.145 4.411 4.556 0.000 0.000 0.297 244 H C 2.420 177.823 175.328 0.124 0.000 1.097 244 H CA 1.522 57.606 56.048 0.060 0.000 1.285 244 H CB -0.067 29.756 29.762 0.102 0.000 1.368 244 H HN 0.304 nan 8.280 nan 0.000 0.495 245 R N -0.467 120.201 120.500 0.279 0.000 2.075 245 R HA -0.171 4.169 4.340 0.000 0.000 0.232 245 R C 2.326 178.831 176.300 0.343 0.000 1.126 245 R CA 0.954 57.250 56.100 0.327 0.000 0.963 245 R CB -1.026 29.517 30.300 0.405 0.000 0.858 245 R HN 0.393 nan 8.270 nan 0.000 0.435 246 W N 1.481 122.770 121.300 -0.019 0.000 2.363 246 W HA -0.164 4.496 4.660 0.000 0.000 0.296 246 W C 1.887 178.396 176.519 -0.017 0.000 1.212 246 W CA 1.250 58.362 57.345 -0.388 0.000 1.260 246 W CB 0.061 29.168 29.460 -0.588 0.000 1.131 246 W HN -0.220 nan 8.180 nan 0.000 0.530 247 V N 0.451 120.488 119.914 0.205 0.000 3.052 247 V HA 0.150 4.270 4.120 0.000 0.000 0.254 247 V C 1.673 177.796 176.094 0.049 0.000 1.100 247 V CA 0.808 63.179 62.300 0.119 0.000 1.112 247 V CB -1.343 30.622 31.823 0.237 0.000 0.738 247 V HN 0.105 nan 8.190 nan 0.000 0.469 248 G N 0.436 109.292 108.800 0.093 0.000 2.484 248 G HA2 0.066 4.026 3.960 0.000 0.000 0.235 248 G HA3 0.066 4.026 3.960 0.000 0.000 0.235 248 G C -0.488 174.415 174.900 0.004 0.000 1.282 248 G CA -0.004 45.140 45.100 0.073 0.000 0.857 248 G HN 0.244 nan 8.290 nan 0.000 0.571 249 D N 2.231 122.629 120.400 -0.004 0.000 2.380 249 D HA 0.221 4.861 4.640 0.000 0.000 0.230 249 D C -1.015 175.273 176.300 -0.020 0.000 1.154 249 D CA -2.154 51.823 54.000 -0.038 0.000 0.859 249 D CB 1.823 42.604 40.800 -0.033 0.000 1.045 249 D HN 0.080 nan 8.370 nan 0.000 0.495 250 P HA -0.097 nan 4.420 nan 0.000 0.228 250 P C 1.021 178.312 177.300 -0.015 0.000 1.151 250 P CA 0.498 63.587 63.100 -0.018 0.000 0.770 250 P CB 0.456 32.136 31.700 -0.032 0.000 0.786 251 R N -1.003 119.483 120.500 -0.023 0.000 2.189 251 R HA 0.031 4.371 4.340 0.000 0.000 0.223 251 R C 0.789 177.091 176.300 0.003 0.000 1.092 251 R CA 0.465 56.557 56.100 -0.014 0.000 0.989 251 R CB -0.274 30.015 30.300 -0.018 0.000 0.876 251 R HN 0.290 nan 8.270 nan 0.000 0.457 252 N N -0.215 118.492 118.700 0.011 0.000 2.495 252 N HA 0.017 4.757 4.740 0.000 0.000 0.280 252 N C 1.080 176.610 175.510 0.033 0.000 1.168 252 N CA 0.153 53.220 53.050 0.029 0.000 0.978 252 N CB 1.419 39.932 38.487 0.044 0.000 1.191 252 N HN 0.003 nan 8.380 nan 0.000 0.497 253 T N -1.226 113.352 114.554 0.041 0.000 2.643 253 T HA -0.111 4.239 4.350 0.000 0.000 0.264 253 T C 0.810 175.536 174.700 0.043 0.000 1.045 253 T CA 1.012 63.133 62.100 0.034 0.000 1.155 253 T CB -0.163 68.724 68.868 0.030 0.000 0.863 253 T HN 0.436 nan 8.240 nan 0.000 0.420 254 N N 2.171 120.917 118.700 0.077 0.000 2.389 254 N HA 0.160 4.900 4.740 0.000 0.000 0.237 254 N C -0.243 175.319 175.510 0.087 0.000 1.148 254 N CA 0.004 53.109 53.050 0.092 0.000 0.854 254 N CB -0.190 38.401 38.487 0.174 0.000 1.115 254 N HN 0.387 nan 8.380 nan 0.000 0.492 255 N N 0.897 119.634 118.700 0.062 0.000 2.693 255 N HA -0.224 4.516 4.740 0.000 0.000 0.249 255 N C 0.782 176.331 175.510 0.065 0.000 1.119 255 N CA 0.749 53.833 53.050 0.057 0.000 0.717 255 N CB -0.562 37.963 38.487 0.062 0.000 1.071 255 N HN 0.263 nan 8.380 nan 0.000 0.555 256 E N 0.029 120.274 120.200 0.074 0.000 2.813 256 E HA -0.336 4.014 4.350 0.000 0.000 0.233 256 E C 1.145 177.749 176.600 0.007 0.000 0.922 256 E CA 2.412 58.846 56.400 0.057 0.000 1.351 256 E CB -0.652 29.091 29.700 0.072 0.000 1.349 256 E HN 0.533 nan 8.360 nan 0.000 0.485 257 D N -1.311 119.105 120.400 0.028 0.000 2.074 257 D HA -0.080 4.561 4.640 0.000 0.000 0.221 257 D C 1.967 178.326 176.300 0.099 0.000 0.972 257 D CA 1.136 55.157 54.000 0.035 0.000 0.901 257 D CB -0.379 40.453 40.800 0.053 0.000 1.047 257 D HN 0.154 nan 8.370 nan 0.000 0.453 258 M N 0.541 120.237 119.600 0.159 0.000 2.374 258 M HA 0.001 4.481 4.480 0.000 0.000 0.264 258 M C 1.852 178.354 176.300 0.337 0.000 1.067 258 M CA 0.646 56.119 55.300 0.289 0.000 1.103 258 M CB -0.764 31.983 32.600 0.245 0.000 1.402 258 M HN 0.038 nan 8.290 nan 0.000 0.444 259 G N 0.497 109.417 108.800 0.201 0.000 2.882 259 G HA2 -0.111 3.849 3.960 0.000 0.000 0.206 259 G HA3 -0.111 3.849 3.960 0.000 0.000 0.206 259 G C 0.215 175.176 174.900 0.102 0.000 1.155 259 G CA 0.180 45.379 45.100 0.165 0.000 0.800 259 G HN 0.522 nan 8.290 nan 0.000 0.524 260 N N -2.049 116.727 118.700 0.126 0.000 2.446 260 N HA 0.327 5.067 4.740 0.000 0.000 0.272 260 N C 0.348 175.995 175.510 0.228 0.000 1.127 260 N CA -0.740 52.333 53.050 0.039 0.000 0.896 260 N CB 0.639 39.190 38.487 0.106 0.000 1.658 260 N HN -0.228 nan 8.380 nan 0.000 0.483 261 F N 1.422 121.435 119.950 0.105 0.000 2.216 261 F HA -0.093 4.435 4.527 0.000 0.000 0.300 261 F C 2.010 177.949 175.800 0.232 0.000 1.085 261 F CA 0.900 59.018 58.000 0.197 0.000 1.326 261 F CB -1.186 37.811 39.000 -0.006 0.000 1.027 261 F HN 0.664 nan 8.300 nan 0.000 0.497 262 Y N 1.028 121.500 120.300 0.287 0.000 2.333 262 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 262 Y C 1.785 177.802 175.900 0.195 0.000 1.144 262 Y CA 1.296 59.510 58.100 0.190 0.000 1.228 262 Y CB -0.841 37.680 38.460 0.102 0.000 0.985 262 Y HN 0.037 nan 8.280 nan 0.000 0.542 263 S N -1.208 114.158 115.700 -0.557 0.000 2.819 263 S HA 0.567 5.037 4.470 0.000 0.000 0.249 263 S C 1.567 176.061 174.600 -0.175 0.000 1.030 263 S CA -0.178 57.711 58.200 -0.520 0.000 1.052 263 S CB 0.005 62.650 63.200 -0.925 0.000 1.017 263 S HN 0.506 nan 8.310 nan 0.000 0.576 264 A N 2.078 124.883 122.820 -0.025 0.000 1.933 264 A HA 0.214 4.535 4.320 0.000 0.000 0.218 264 A C 2.157 179.508 177.584 -0.388 0.000 1.175 264 A CA 1.580 53.643 52.037 0.043 0.000 0.628 264 A CB -1.476 17.785 19.000 0.435 0.000 0.814 264 A HN 0.700 nan 8.150 nan 0.000 0.444 265 G N -0.565 107.777 108.800 -0.763 0.000 2.559 265 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 265 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 265 G C 1.503 176.214 174.900 -0.315 0.000 1.126 265 G CA 0.559 45.154 45.100 -0.840 0.000 0.778 265 G HN 0.657 nan 8.290 nan 0.000 0.543 266 R N -0.168 120.260 120.500 -0.120 0.000 2.276 266 R HA 0.068 4.408 4.340 0.000 0.000 0.203 266 R C -0.071 176.434 176.300 0.342 0.000 1.017 266 R CA 0.393 56.556 56.100 0.107 0.000 1.010 266 R CB 0.120 30.584 30.300 0.273 0.000 0.900 266 R HN 0.167 nan 8.270 nan 0.000 0.469 267 D N 0.545 121.082 120.400 0.228 0.000 2.303 267 D HA 0.061 4.702 4.640 0.000 0.000 0.236 267 D C 0.584 177.123 176.300 0.398 0.000 1.068 267 D CA -0.583 53.590 54.000 0.288 0.000 0.830 267 D CB 1.441 42.352 40.800 0.185 0.000 1.109 267 D HN -0.181 nan 8.370 nan 0.000 0.496 268 I N 4.370 125.234 120.570 0.491 0.000 2.423 268 I HA -0.171 3.999 4.170 0.000 0.000 0.254 268 I C 2.020 178.451 176.117 0.523 0.000 1.151 268 I CA 1.432 63.090 61.300 0.598 0.000 1.421 268 I CB -0.194 38.073 38.000 0.445 0.000 1.079 268 I HN 0.550 nan 8.210 nan 0.000 0.431 269 A N -0.040 122.984 122.820 0.341 0.000 2.032 269 A HA -0.299 4.021 4.320 0.000 0.000 0.221 269 A C 2.281 180.109 177.584 0.406 0.000 1.165 269 A CA 1.915 54.129 52.037 0.296 0.000 0.645 269 A CB -1.356 17.735 19.000 0.151 0.000 0.807 269 A HN 0.584 nan 8.150 nan 0.000 0.453 270 F N -0.324 119.718 119.950 0.154 0.000 2.095 270 F HA -0.232 4.295 4.527 0.000 0.000 0.298 270 F C 2.027 177.811 175.800 -0.028 0.000 1.104 270 F CA 1.978 59.979 58.000 0.001 0.000 1.232 270 F CB -0.450 38.358 39.000 -0.320 0.000 0.987 270 F HN 0.318 nan 8.300 nan 0.000 0.475 271 Y N -0.869 119.643 120.300 0.354 0.000 2.293 271 Y HA -0.150 4.401 4.550 0.000 0.000 0.291 271 Y C 2.748 178.775 175.900 0.213 0.000 1.137 271 Y CA 1.187 59.375 58.100 0.147 0.000 1.202 271 Y CB -1.335 37.109 38.460 -0.028 0.000 0.990 271 Y HN 0.143 nan 8.280 nan 0.000 0.537 272 C N -1.023 118.558 119.300 0.469 0.000 2.440 272 C HA -0.172 4.289 4.460 0.000 0.000 0.278 272 C C 2.700 178.002 174.990 0.520 0.000 1.295 272 C CA 1.329 60.628 59.018 0.469 0.000 1.738 272 C CB -1.208 26.820 27.740 0.479 0.000 1.987 272 C HN 0.637 nan 8.230 nan 0.000 0.492 273 H N -0.555 118.759 119.070 0.408 0.000 2.276 273 H HA -0.135 4.421 4.556 0.000 0.000 0.301 273 H C 2.121 177.485 175.328 0.059 0.000 1.073 273 H CA 1.375 57.616 56.048 0.322 0.000 1.311 273 H CB -0.382 29.474 29.762 0.156 0.000 1.379 273 H HN 0.535 nan 8.280 nan 0.000 0.494 274 H N -0.281 118.653 119.070 -0.226 0.000 2.518 274 H HA -0.094 4.462 4.556 0.000 0.000 0.289 274 H C 2.405 177.669 175.328 -0.106 0.000 1.051 274 H CA 1.059 56.898 56.048 -0.348 0.000 1.280 274 H CB 0.206 29.643 29.762 -0.542 0.000 1.380 274 H HN 0.324 nan 8.280 nan 0.000 0.566 275 S N -0.002 115.756 115.700 0.097 0.000 2.387 275 S HA -0.106 4.364 4.470 0.000 0.000 0.226 275 S C 1.969 176.589 174.600 0.033 0.000 1.026 275 S CA 0.733 59.038 58.200 0.174 0.000 0.972 275 S CB -0.031 63.343 63.200 0.289 0.000 0.814 275 S HN 0.524 nan 8.310 nan 0.000 0.477 276 N N 0.345 119.024 118.700 -0.035 0.000 2.216 276 N HA -0.077 4.663 4.740 0.000 0.000 0.183 276 N C 1.710 177.036 175.510 -0.306 0.000 1.017 276 N CA 1.302 54.147 53.050 -0.341 0.000 0.861 276 N CB -0.025 38.083 38.487 -0.631 0.000 0.986 276 N HN 0.255 nan 8.380 nan 0.000 0.428 277 V N 1.344 121.166 119.914 -0.154 0.000 2.287 277 V HA -0.245 3.875 4.120 0.000 0.000 0.248 277 V C 1.976 178.170 176.094 0.166 0.000 1.053 277 V CA 2.172 64.449 62.300 -0.038 0.000 1.027 277 V CB -0.708 30.843 31.823 -0.453 0.000 0.646 277 V HN 0.369 nan 8.190 nan 0.000 0.447 278 D N -0.370 120.095 120.400 0.108 0.000 2.144 278 D HA -0.216 4.424 4.640 0.000 0.000 0.199 278 D C 2.356 178.733 176.300 0.128 0.000 0.984 278 D CA 1.238 55.420 54.000 0.302 0.000 0.834 278 D CB -0.166 40.818 40.800 0.307 0.000 0.955 278 D HN 0.262 nan 8.370 nan 0.000 0.465 279 R N -0.648 119.639 120.500 -0.355 0.000 2.120 279 R HA -0.123 4.217 4.340 0.000 0.000 0.234 279 R C 1.877 178.035 176.300 -0.237 0.000 1.123 279 R CA 1.044 56.675 56.100 -0.782 0.000 0.975 279 R CB -0.029 29.449 30.300 -1.371 0.000 0.866 279 R HN 0.227 nan 8.270 nan 0.000 0.446 280 M N -0.781 118.810 119.600 -0.016 0.000 2.175 280 M HA -0.190 4.290 4.480 0.000 0.000 0.264 280 M C 1.782 178.282 176.300 0.333 0.000 1.063 280 M CA 0.997 56.410 55.300 0.189 0.000 1.119 280 M CB -1.205 31.576 32.600 0.302 0.000 1.377 280 M HN 0.316 nan 8.290 nan 0.000 0.415 281 W N 1.902 123.268 121.300 0.110 0.000 2.354 281 W HA -0.146 4.514 4.660 0.000 0.000 0.315 281 W C 2.244 178.779 176.519 0.027 0.000 1.206 281 W CA 2.074 59.400 57.345 -0.031 0.000 1.290 281 W CB -1.197 28.160 29.460 -0.171 0.000 1.152 281 W HN 0.201 nan 8.180 nan 0.000 0.489 282 T N 1.553 116.139 114.554 0.054 0.000 2.624 282 T HA -0.280 4.070 4.350 0.000 0.000 0.268 282 T C 1.882 176.569 174.700 -0.022 0.000 1.041 282 T CA 2.650 64.705 62.100 -0.075 0.000 1.159 282 T CB -0.557 68.306 68.868 -0.007 0.000 0.863 282 T HN 0.045 nan 8.240 nan 0.000 0.434 283 I N -0.530 120.059 120.570 0.032 0.000 2.179 283 I HA -0.123 4.048 4.170 0.000 0.000 0.242 283 I C 2.186 178.346 176.117 0.073 0.000 1.088 283 I CA 1.276 62.610 61.300 0.055 0.000 1.357 283 I CB -0.390 37.692 38.000 0.136 0.000 1.051 283 I HN 0.389 nan 8.210 nan 0.000 0.409 284 W N 1.559 122.766 121.300 -0.156 0.000 2.318 284 W HA -0.298 4.362 4.660 0.000 0.000 0.313 284 W C 2.596 178.953 176.519 -0.271 0.000 1.221 284 W CA 1.904 59.046 57.345 -0.339 0.000 1.266 284 W CB -0.353 28.539 29.460 -0.946 0.000 1.150 284 W HN 0.143 nan 8.180 nan 0.000 0.496 285 Q N -0.839 118.987 119.800 0.043 0.000 2.096 285 Q HA -0.281 4.059 4.340 0.000 0.000 0.208 285 Q C 1.749 177.610 176.000 -0.232 0.000 0.993 285 Q CA 1.677 57.411 55.803 -0.115 0.000 0.862 285 Q CB -0.597 28.080 28.738 -0.103 0.000 0.915 285 Q HN 0.353 nan 8.270 nan 0.000 0.416 286 Q N -0.055 119.646 119.800 -0.164 0.000 2.253 286 Q HA 0.147 4.488 4.340 0.000 0.000 0.210 286 Q C 0.154 176.054 176.000 -0.167 0.000 0.907 286 Q CA 0.307 56.018 55.803 -0.154 0.000 0.948 286 Q CB 0.242 28.917 28.738 -0.106 0.000 1.033 286 Q HN 0.357 nan 8.270 nan 0.000 0.471 287 L N 1.117 122.193 121.223 -0.245 0.000 2.589 287 L HA 0.608 4.949 4.340 0.000 0.000 0.244 287 L C -0.173 176.544 176.870 -0.254 0.000 1.159 287 L CA -0.453 54.260 54.840 -0.212 0.000 1.074 287 L CB 0.056 42.013 42.059 -0.170 0.000 1.391 287 L HN 0.101 nan 8.230 nan 0.000 0.423 295 D N 1.286 121.871 120.400 0.309 0.000 2.360 295 D HA 0.128 4.768 4.640 0.000 0.000 0.242 295 D C -0.149 176.228 176.300 0.129 0.000 1.184 295 D CA 0.034 54.236 54.000 0.337 0.000 0.930 295 D CB 0.350 41.569 40.800 0.698 0.000 1.161 295 D HN -0.082 nan 8.370 nan 0.000 0.447 296 Y N 0.052 120.229 120.300 -0.205 0.000 2.861 296 Y HA -0.018 4.532 4.550 0.000 0.000 0.344 296 Y C 2.068 178.046 175.900 0.129 0.000 1.272 296 Y CA 0.419 58.405 58.100 -0.189 0.000 1.502 296 Y CB 0.341 38.377 38.460 -0.707 0.000 1.333 296 Y HN 0.496 nan 8.280 nan 0.000 0.634 297 T N -2.994 111.777 114.554 0.362 0.000 3.010 297 T HA 0.143 4.493 4.350 0.000 0.000 0.257 297 T C -0.170 174.698 174.700 0.279 0.000 1.020 297 T CA -0.245 62.036 62.100 0.302 0.000 0.938 297 T CB -0.241 68.749 68.868 0.204 0.000 1.049 297 T HN 0.420 nan 8.240 nan 0.000 0.522 298 D N 2.690 123.258 120.400 0.280 0.000 2.586 298 D HA 0.142 4.782 4.640 0.000 0.000 0.234 298 D C 0.979 177.397 176.300 0.196 0.000 1.132 298 D CA 0.275 54.406 54.000 0.218 0.000 0.860 298 D CB 0.843 41.780 40.800 0.229 0.000 1.159 298 D HN 0.123 nan 8.370 nan 0.000 0.490 299 S N 1.603 117.392 115.700 0.148 0.000 2.402 299 S HA -0.139 4.332 4.470 0.000 0.000 0.229 299 S C 1.155 175.799 174.600 0.074 0.000 1.021 299 S CA 0.657 58.920 58.200 0.105 0.000 0.974 299 S CB 0.030 63.278 63.200 0.080 0.000 0.800 299 S HN 0.486 nan 8.310 nan 0.000 0.484 300 D N -0.342 120.122 120.400 0.107 0.000 2.371 300 D HA -0.027 4.613 4.640 0.000 0.000 0.221 300 D C 1.110 177.424 176.300 0.025 0.000 0.986 300 D CA 0.324 54.386 54.000 0.103 0.000 0.899 300 D CB -0.027 40.890 40.800 0.194 0.000 0.902 300 D HN 0.562 nan 8.370 nan 0.000 0.530 301 W N 0.869 121.924 121.300 -0.409 0.000 2.560 301 W HA 0.090 4.751 4.660 0.000 0.000 0.303 301 W C 1.799 178.093 176.519 -0.376 0.000 1.151 301 W CA 0.422 57.240 57.345 -0.879 0.000 1.426 301 W CB -0.639 28.051 29.460 -1.284 0.000 1.135 301 W HN -0.175 nan 8.180 nan 0.000 0.522 302 L N 1.574 122.726 121.223 -0.119 0.000 2.089 302 L HA -0.290 4.050 4.340 0.000 0.000 0.213 302 L C 1.564 178.329 176.870 -0.176 0.000 1.079 302 L CA 1.571 56.290 54.840 -0.201 0.000 0.758 302 L CB -0.861 41.199 42.059 0.002 0.000 0.891 302 L HN 0.120 nan 8.230 nan 0.000 0.433 303 N N -0.395 118.233 118.700 -0.120 0.000 2.236 303 N HA 0.177 4.917 4.740 0.000 0.000 0.196 303 N C 0.554 175.973 175.510 -0.151 0.000 1.114 303 N CA 0.320 53.307 53.050 -0.104 0.000 0.859 303 N CB 0.244 38.701 38.487 -0.050 0.000 0.982 303 N HN 0.170 nan 8.380 nan 0.000 0.493 304 A N 0.421 123.115 122.820 -0.209 0.000 2.492 304 A HA 0.379 4.700 4.320 0.000 0.000 0.236 304 A C 0.498 177.830 177.584 -0.420 0.000 1.078 304 A CA 0.611 52.487 52.037 -0.267 0.000 0.773 304 A CB 0.291 19.138 19.000 -0.255 0.000 1.023 304 A HN 0.089 nan 8.150 nan 0.000 0.504 305 T N 0.196 114.426 114.554 -0.540 0.000 2.883 305 T HA 0.670 5.020 4.350 0.000 0.000 0.301 305 T C -1.327 172.917 174.700 -0.760 0.000 1.158 305 T CA -0.127 61.623 62.100 -0.582 0.000 1.007 305 T CB 0.549 69.250 68.868 -0.279 0.000 1.186 305 T HN 0.431 nan 8.240 nan 0.000 0.499 306 F N 1.019 120.873 119.950 -0.161 0.000 2.620 306 F HA 0.783 5.310 4.527 0.000 0.000 0.320 306 F C -0.697 174.886 175.800 -0.361 0.000 1.069 306 F CA -1.161 56.679 58.000 -0.267 0.000 0.953 306 F CB 1.402 40.163 39.000 -0.398 0.000 1.322 306 F HN 0.297 nan 8.300 nan 0.000 0.479 307 L N 1.842 122.931 121.223 -0.223 0.000 2.333 307 L HA 0.738 5.078 4.340 0.000 0.000 0.280 307 L C -1.713 174.826 176.870 -0.552 0.000 1.004 307 L CA -0.057 54.598 54.840 -0.308 0.000 0.820 307 L CB 0.755 42.675 42.059 -0.231 0.000 1.247 307 L HN 0.506 nan 8.230 nan 0.000 0.416 308 F N 2.802 122.615 119.950 -0.229 0.000 2.675 308 F HA 0.501 5.028 4.527 0.000 0.000 0.324 308 F C -1.136 174.335 175.800 -0.549 0.000 1.106 308 F CA -0.646 57.169 58.000 -0.309 0.000 0.970 308 F CB 1.439 40.109 39.000 -0.550 0.000 1.385 308 F HN 0.151 nan 8.300 nan 0.000 0.489 309 Y N 1.110 121.322 120.300 -0.148 0.000 2.352 309 Y HA 0.322 4.872 4.550 0.000 0.000 0.339 309 Y C -0.028 175.659 175.900 -0.356 0.000 0.992 309 Y CA -1.033 56.966 58.100 -0.168 0.000 1.100 309 Y CB 1.005 39.453 38.460 -0.020 0.000 1.192 309 Y HN 0.525 nan 8.280 nan 0.000 0.458 310 D N 1.099 121.418 120.400 -0.134 0.000 2.433 310 D HA -0.022 4.618 4.640 0.000 0.000 0.255 310 D C 1.081 177.501 176.300 0.200 0.000 1.226 310 D CA -0.356 53.680 54.000 0.061 0.000 1.015 310 D CB 0.518 41.477 40.800 0.266 0.000 1.091 310 D HN 0.608 nan 8.370 nan 0.000 0.527 311 E N 0.359 120.710 120.200 0.253 0.000 2.333 311 E HA -0.255 4.096 4.350 0.000 0.000 0.198 311 E C 0.458 177.123 176.600 0.108 0.000 1.007 311 E CA 1.124 57.608 56.400 0.139 0.000 0.845 311 E CB -0.850 28.908 29.700 0.097 0.000 0.766 311 E HN 0.617 nan 8.360 nan 0.000 0.507 312 N N 0.114 118.897 118.700 0.138 0.000 2.412 312 N HA 0.156 4.896 4.740 0.000 0.000 0.184 312 N C 0.830 176.411 175.510 0.118 0.000 1.101 312 N CA 0.582 53.701 53.050 0.115 0.000 0.881 312 N CB 0.694 39.258 38.487 0.127 0.000 0.969 312 N HN 0.395 nan 8.380 nan 0.000 0.459 313 G N 0.069 108.961 108.800 0.154 0.000 2.141 313 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 313 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 313 G C -0.158 174.931 174.900 0.316 0.000 0.984 313 G CA -0.382 44.834 45.100 0.192 0.000 0.660 313 G HN 0.183 nan 8.290 nan 0.000 0.525 314 Q N 0.434 120.378 119.800 0.239 0.000 2.222 314 Q HA 0.738 5.078 4.340 0.000 0.000 0.252 314 Q C 0.403 176.383 176.000 -0.033 0.000 0.926 314 Q CA 0.252 56.145 55.803 0.150 0.000 0.899 314 Q CB 1.423 30.227 28.738 0.111 0.000 1.250 314 Q HN 0.897 nan 8.270 nan 0.000 0.441 315 A N 2.817 125.501 122.820 -0.227 0.000 2.409 315 A HA 0.486 4.806 4.320 0.000 0.000 0.267 315 A C -0.673 176.742 177.584 -0.281 0.000 1.127 315 A CA -0.304 51.383 52.037 -0.584 0.000 0.795 315 A CB 0.556 19.270 19.000 -0.478 0.000 1.061 315 A HN 0.449 nan 8.150 nan 0.000 0.502 316 V N 3.382 123.115 119.914 -0.303 0.000 2.709 316 V HA 0.411 4.531 4.120 0.000 0.000 0.308 316 V C -0.276 175.726 176.094 -0.154 0.000 1.062 316 V CA -0.788 61.423 62.300 -0.147 0.000 0.901 316 V CB 2.092 33.839 31.823 -0.126 0.000 1.003 316 V HN 0.931 nan 8.190 nan 0.000 0.425 317 K N 4.413 124.770 120.400 -0.072 0.000 2.281 317 K HA 0.663 4.983 4.320 0.000 0.000 0.272 317 K C -1.274 175.285 176.600 -0.069 0.000 1.048 317 K CA -0.280 55.954 56.287 -0.088 0.000 0.898 317 K CB 1.539 33.997 32.500 -0.070 0.000 1.128 317 K HN 0.492 nan 8.250 nan 0.000 0.460 318 V N 5.014 124.826 119.914 -0.170 0.000 2.581 318 V HA 0.483 4.603 4.120 0.000 0.000 0.303 318 V C -0.465 175.463 176.094 -0.277 0.000 1.041 318 V CA -0.759 61.320 62.300 -0.368 0.000 0.907 318 V CB 1.777 33.084 31.823 -0.861 0.000 0.994 318 V HN 0.824 nan 8.190 nan 0.000 0.442 319 R N 4.383 124.807 120.500 -0.127 0.000 2.637 319 R HA 0.584 4.924 4.340 0.000 0.000 0.291 319 R C 0.341 176.755 176.300 0.191 0.000 0.963 319 R CA -0.767 55.315 56.100 -0.030 0.000 0.901 319 R CB 1.346 31.625 30.300 -0.035 0.000 1.160 319 R HN 0.566 nan 8.270 nan 0.000 0.457 320 I N 2.255 122.860 120.570 0.057 0.000 2.315 320 I HA -0.242 3.928 4.170 0.000 0.000 0.251 320 I C 2.249 178.336 176.117 -0.050 0.000 1.125 320 I CA 1.960 63.296 61.300 0.059 0.000 1.392 320 I CB -0.464 37.293 38.000 -0.405 0.000 1.065 320 I HN 1.058 nan 8.210 nan 0.000 0.424 321 G N 0.562 109.316 108.800 -0.076 0.000 2.475 321 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 321 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 321 G C 1.150 176.060 174.900 0.018 0.000 1.125 321 G CA 1.046 46.110 45.100 -0.060 0.000 0.755 321 G HN 0.348 nan 8.290 nan 0.000 0.565 322 D N 0.035 120.519 120.400 0.140 0.000 2.355 322 D HA -0.006 4.634 4.640 0.000 0.000 0.218 322 D C 2.429 178.713 176.300 -0.026 0.000 1.004 322 D CA 0.986 55.067 54.000 0.134 0.000 0.880 322 D CB 0.129 41.118 40.800 0.315 0.000 0.911 322 D HN 0.475 nan 8.370 nan 0.000 0.528 323 S N -0.220 115.446 115.700 -0.056 0.000 2.614 323 S HA 0.072 4.542 4.470 0.000 0.000 0.230 323 S C 1.356 175.824 174.600 -0.221 0.000 0.952 323 S CA -0.274 57.719 58.200 -0.345 0.000 0.949 323 S CB -0.027 62.892 63.200 -0.467 0.000 0.786 323 S HN -0.047 nan 8.310 nan 0.000 0.478 324 L N 1.590 122.711 121.223 -0.170 0.000 2.554 324 L HA 0.417 4.757 4.340 0.000 0.000 0.226 324 L C 0.254 176.907 176.870 -0.362 0.000 1.137 324 L CA 0.755 55.465 54.840 -0.216 0.000 0.863 324 L CB -0.137 41.916 42.059 -0.011 0.000 0.985 324 L HN 0.367 nan 8.230 nan 0.000 0.451 325 D N -1.573 118.625 120.400 -0.337 0.000 2.476 325 D HA 0.085 4.726 4.640 0.000 0.000 0.251 325 D C 0.766 176.816 176.300 -0.417 0.000 1.291 325 D CA -0.131 53.666 54.000 -0.337 0.000 0.939 325 D CB 0.901 41.565 40.800 -0.228 0.000 1.221 325 D HN 0.143 nan 8.370 nan 0.000 0.567 326 N N 2.950 121.335 118.700 -0.525 0.000 2.069 326 N HA -0.259 4.481 4.740 0.000 0.000 0.191 326 N C 1.378 176.422 175.510 -0.777 0.000 1.031 326 N CA 1.188 53.712 53.050 -0.877 0.000 0.852 326 N CB -0.136 37.730 38.487 -1.036 0.000 1.018 326 N HN 0.358 nan 8.380 nan 0.000 0.423 327 Q N 0.491 119.993 119.800 -0.496 0.000 2.096 327 Q HA -0.175 4.165 4.340 0.000 0.000 0.208 327 Q C 1.876 177.725 176.000 -0.251 0.000 0.993 327 Q CA 1.655 57.264 55.803 -0.324 0.000 0.862 327 Q CB -0.283 28.321 28.738 -0.222 0.000 0.915 327 Q HN 0.566 nan 8.270 nan 0.000 0.416 328 K N 0.051 120.308 120.400 -0.238 0.000 2.209 328 K HA -0.041 4.280 4.320 0.000 0.000 0.204 328 K C 1.880 178.394 176.600 -0.144 0.000 1.048 328 K CA 0.893 57.081 56.287 -0.164 0.000 0.940 328 K CB 0.015 32.426 32.500 -0.149 0.000 0.729 328 K HN 0.222 nan 8.250 nan 0.000 0.451 329 M N -0.722 118.744 119.600 -0.222 0.000 2.618 329 M HA 0.064 4.545 4.480 0.000 0.000 0.240 329 M C 0.772 177.123 176.300 0.086 0.000 1.123 329 M CA 0.678 55.925 55.300 -0.088 0.000 1.060 329 M CB 0.649 33.124 32.600 -0.207 0.000 1.535 329 M HN 0.378 nan 8.290 nan 0.000 0.507 330 G N 1.159 109.922 108.800 -0.061 0.000 2.132 330 G HA2 -0.276 3.684 3.960 0.000 0.000 0.234 330 G HA3 -0.276 3.684 3.960 0.000 0.000 0.234 330 G C -0.379 174.539 174.900 0.031 0.000 0.989 330 G CA 0.286 45.386 45.100 0.000 0.000 0.676 330 G HN 0.627 nan 8.290 nan 0.000 0.522 331 Y N -1.331 118.899 120.300 -0.117 0.000 2.615 331 Y HA 0.838 5.389 4.550 0.000 0.000 0.341 331 Y C -0.513 175.235 175.900 -0.253 0.000 1.089 331 Y CA -1.212 56.773 58.100 -0.192 0.000 1.049 331 Y CB 1.301 39.627 38.460 -0.223 0.000 1.296 331 Y HN 0.473 nan 8.280 nan 0.000 0.470 332 K N 0.420 120.760 120.400 -0.100 0.000 2.578 332 K HA 0.484 4.804 4.320 0.000 0.000 0.287 332 K C -2.147 174.231 176.600 -0.370 0.000 1.010 332 K CA -0.921 55.227 56.287 -0.232 0.000 0.889 332 K CB 1.862 34.279 32.500 -0.139 0.000 1.514 332 K HN 0.738 nan 8.250 nan 0.000 0.424 333 Y N 0.379 120.708 120.300 0.048 0.000 2.432 333 Y HA 0.520 5.070 4.550 0.000 0.000 0.322 333 Y C 0.657 176.614 175.900 0.095 0.000 1.246 333 Y CA -0.370 57.764 58.100 0.056 0.000 1.268 333 Y CB 1.571 39.923 38.460 -0.179 0.000 1.276 333 Y HN 0.791 nan 8.280 nan 0.000 0.499 334 A N 1.447 124.502 122.820 0.393 0.000 2.351 334 A HA 0.304 4.624 4.320 0.000 0.000 0.257 334 A C -0.316 177.410 177.584 0.236 0.000 1.087 334 A CA -0.798 51.388 52.037 0.248 0.000 0.798 334 A CB 0.014 19.139 19.000 0.208 0.000 1.033 334 A HN 0.769 nan 8.150 nan 0.000 0.488 335 K N 1.373 121.849 120.400 0.125 0.000 2.351 335 K HA 0.271 4.591 4.320 0.000 0.000 0.287 335 K C -0.577 176.089 176.600 0.109 0.000 1.068 335 K CA 0.700 57.040 56.287 0.089 0.000 0.998 335 K CB 0.228 32.753 32.500 0.041 0.000 0.968 335 K HN 0.615 nan 8.250 nan 0.000 0.464 336 T N 4.640 119.270 114.554 0.127 0.000 2.921 336 T HA 0.303 4.653 4.350 0.000 0.000 0.297 336 T C -2.553 172.195 174.700 0.081 0.000 1.013 336 T CA -1.779 60.409 62.100 0.146 0.000 0.990 336 T CB 1.553 70.595 68.868 0.291 0.000 1.023 336 T HN 0.261 nan 8.240 nan 0.000 0.447 337 P HA 0.029 nan 4.420 nan 0.000 0.263 337 P C -0.721 176.547 177.300 -0.053 0.000 1.168 337 P CA -0.198 62.899 63.100 -0.005 0.000 0.759 337 P CB 0.363 32.077 31.700 0.022 0.000 0.782 338 L N 5.843 126.947 121.223 -0.198 0.000 2.719 338 L HA 0.188 4.528 4.340 0.000 0.000 0.236 338 L C -1.145 175.406 176.870 -0.533 0.000 1.221 338 L CA -1.394 53.151 54.840 -0.492 0.000 1.048 338 L CB 0.434 42.092 42.059 -0.668 0.000 1.364 338 L HN 0.357 nan 8.230 nan 0.000 0.447 339 P HA -0.166 nan 4.420 nan 0.000 0.222 339 P C 1.390 178.669 177.300 -0.036 0.000 1.147 339 P CA 1.086 64.125 63.100 -0.102 0.000 0.790 339 P CB -0.063 31.651 31.700 0.024 0.000 0.780 340 W N -0.541 120.801 121.300 0.070 0.000 3.077 340 W HA 0.252 4.912 4.660 0.000 0.000 0.245 340 W C 0.186 176.796 176.519 0.151 0.000 1.316 340 W CA -0.516 56.890 57.345 0.101 0.000 1.537 340 W CB -1.084 28.456 29.460 0.133 0.000 1.131 340 W HN -0.148 nan 8.180 nan 0.000 0.695 341 L N 0.000 121.121 121.223 -0.170 0.000 2.949 341 L HA 0.000 4.340 4.340 0.000 0.000 0.249 341 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 341 L CB 0.000 41.824 42.059 -0.392 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502