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 3afg_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPAVRNVSQQ KNYGLLTPGL FKKVQRMSWD QEVSTIIMFD NQADKEKAVE DATA SEQUENCE ILDFLGAKIK YNYHIIPALA VKIKVKDLLI IAGLMDTXXX GNAQLSGVQF DATA SEQUENCE IQEDYVVKVX XXXXXXXXXX AQVMATNMWN LGYDGSGITI GIIDTGIDAS DATA SEQUENCE HPDLQGKVIG WVDFVNGKTT PYDDNGHGTH VASIAAGTGA ASNGKYKGMA DATA SEQUENCE PGAKLVGIKV LNGQGSGSIS DIINGVDWAV QNKDKYGIKV INLSLGSSQS DATA SEQUENCE SDGTDSLSQA VNNAWDAGLV VVVAAGNSGP NKYTVGSPAA ASKVITVGAV DATA SEQUENCE DKYDVITDFS SRGPTADNRL KPEVVAPGNW IIAARASGTS MGQPINDYYT DATA SEQUENCE AAPGTAMATP HVAGIAALLL QAHPSWTPDK VKTALIETAD IVKPDEIADI DATA SEQUENCE AYGAGRVNAY KAAYYDNYAK LTFTGYVSNK GSQSHQFTIS GAGFVTATLY DATA SEQUENCE WDNSGSDLDL YLYDPNGNQV DYSYTAYYGF EKVGYYNPTA GTWTIKVVSY DATA SEQUENCE SGSANYQVDV VSDGSLGQP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.528 176.600 -0.120 0.000 0.988 4 K CA 0.000 56.139 56.287 -0.247 0.000 0.838 4 K CB 0.000 32.248 32.500 -0.419 0.000 1.064 5 P HA 0.124 nan 4.420 nan 0.000 0.263 5 P C -0.527 176.770 177.300 -0.005 0.000 1.195 5 P CA -0.200 62.893 63.100 -0.012 0.000 0.762 5 P CB 0.462 32.193 31.700 0.052 0.000 0.799 6 A N 3.306 126.145 122.820 0.033 0.000 2.520 6 A HA 0.255 4.506 4.320 -0.115 0.000 0.235 6 A C 0.652 178.291 177.584 0.091 0.000 1.065 6 A CA -0.247 51.822 52.037 0.054 0.000 0.764 6 A CB 0.055 19.084 19.000 0.050 0.000 1.002 6 A HN 0.430 nan 8.150 nan 0.000 0.502 7 V N 1.851 121.824 119.914 0.099 0.000 3.602 7 V HA 0.501 4.553 4.120 -0.115 0.000 0.285 7 V C 1.078 177.250 176.094 0.130 0.000 1.187 7 V CA -0.469 61.926 62.300 0.159 0.000 0.940 7 V CB 1.125 33.041 31.823 0.155 0.000 1.250 7 V HN 1.093 nan 8.190 nan 0.000 0.455 8 R N 0.304 120.889 120.500 0.141 0.000 2.596 8 R HA 0.408 4.679 4.340 -0.115 0.000 0.216 8 R C -0.188 176.139 176.300 0.045 0.000 1.348 8 R CA -0.377 55.768 56.100 0.074 0.000 1.009 8 R CB 0.438 30.780 30.300 0.070 0.000 1.947 8 R HN 0.941 nan 8.270 nan 0.000 0.526 9 N N -0.285 118.425 118.700 0.017 0.000 2.372 9 N HA 0.460 5.131 4.740 -0.115 0.000 0.291 9 N C -0.712 174.810 175.510 0.019 0.000 1.024 9 N CA -0.874 52.186 53.050 0.018 0.000 0.873 9 N CB 1.856 40.344 38.487 0.003 0.000 1.206 9 N HN 0.204 nan 8.380 nan 0.000 0.486 10 V N 1.127 121.061 119.914 0.034 0.000 0.691 10 V HA -0.432 3.619 4.120 -0.115 0.000 0.092 10 V C 1.165 177.261 176.094 0.003 0.000 0.767 10 V CA 1.616 63.929 62.300 0.021 0.000 3.096 10 V CB -1.689 30.148 31.823 0.023 0.000 0.181 10 V HN 1.627 nan 8.190 nan 0.000 0.060 11 S N -0.516 115.182 115.700 -0.002 0.000 3.476 11 S HA -0.340 4.061 4.470 -0.115 0.000 0.309 11 S C 0.600 175.185 174.600 -0.025 0.000 1.222 11 S CA 2.358 60.549 58.200 -0.014 0.000 0.922 11 S CB -2.111 61.079 63.200 -0.016 0.000 1.023 11 S HN 2.671 nan 8.310 nan 0.000 0.591 12 Q N -2.999 116.786 119.800 -0.024 0.000 2.342 12 Q HA -0.282 3.989 4.340 -0.115 0.000 0.196 12 Q C -0.075 175.907 176.000 -0.029 0.000 0.629 12 Q CA 2.344 58.134 55.803 -0.021 0.000 1.365 12 Q CB -2.047 26.683 28.738 -0.014 0.000 1.406 12 Q HN 1.528 nan 8.270 nan 0.000 0.840 13 Q N -0.218 119.557 119.800 -0.041 0.000 2.643 13 Q HA 0.481 4.752 4.340 -0.115 0.000 0.225 13 Q C -1.093 174.859 176.000 -0.080 0.000 0.786 13 Q CA 0.159 55.929 55.803 -0.055 0.000 0.953 13 Q CB 0.980 29.686 28.738 -0.054 0.000 1.517 13 Q HN 0.242 nan 8.270 nan 0.000 0.457 14 K N 0.652 121.003 120.400 -0.082 0.000 2.598 14 K HA 0.384 4.636 4.320 -0.115 0.000 0.214 14 K C 0.142 176.695 176.600 -0.079 0.000 1.575 14 K CA -0.242 55.995 56.287 -0.084 0.000 1.042 14 K CB 0.175 32.648 32.500 -0.045 0.000 1.338 14 K HN 0.284 nan 8.250 nan 0.000 0.590 15 N N 1.154 119.822 118.700 -0.054 0.000 2.482 15 N HA 0.072 4.743 4.740 -0.115 0.000 0.260 15 N C -0.876 174.594 175.510 -0.066 0.000 1.236 15 N CA -0.131 52.933 53.050 0.024 0.000 0.938 15 N CB 0.164 38.673 38.487 0.037 0.000 1.128 15 N HN 0.055 nan 8.380 nan 0.000 0.448 16 Y N 1.330 121.554 120.300 -0.126 0.000 2.714 16 Y HA 0.280 4.761 4.550 -0.115 0.000 0.333 16 Y C 1.579 177.426 175.900 -0.088 0.000 1.220 16 Y CA 0.240 58.211 58.100 -0.215 0.000 1.513 16 Y CB -0.170 38.001 38.460 -0.482 0.000 1.435 16 Y HN 0.796 nan 8.280 nan 0.000 0.489 17 G N 1.049 109.851 108.800 0.004 0.000 2.574 17 G HA2 -0.349 3.542 3.960 -0.115 0.000 0.301 17 G HA3 -0.349 3.542 3.960 -0.115 0.000 0.301 17 G C 1.021 175.957 174.900 0.059 0.000 1.166 17 G CA 0.513 45.630 45.100 0.029 0.000 0.971 17 G HN 0.481 nan 8.290 nan 0.000 0.542 18 L N 1.072 122.340 121.223 0.074 0.000 2.341 18 L HA 0.319 4.590 4.340 -0.115 0.000 0.214 18 L C 1.297 178.245 176.870 0.129 0.000 1.115 18 L CA 0.107 54.994 54.840 0.078 0.000 0.820 18 L CB -0.394 41.681 42.059 0.027 0.000 0.944 18 L HN 0.245 nan 8.230 nan 0.000 0.452 19 L N 0.720 122.037 121.223 0.157 0.000 2.349 19 L HA 0.184 4.455 4.340 -0.115 0.000 0.275 19 L C 0.831 177.816 176.870 0.191 0.000 1.115 19 L CA -0.465 54.485 54.840 0.183 0.000 0.820 19 L CB 1.059 43.259 42.059 0.235 0.000 1.135 19 L HN 0.150 nan 8.230 nan 0.000 0.445 20 T N -0.353 114.298 114.554 0.161 0.000 2.855 20 T HA 0.104 4.385 4.350 -0.115 0.000 0.314 20 T C -1.863 172.911 174.700 0.123 0.000 1.077 20 T CA -1.303 60.863 62.100 0.110 0.000 1.095 20 T CB 0.896 69.799 68.868 0.059 0.000 0.987 20 T HN 0.369 nan 8.240 nan 0.000 0.546 21 P HA -0.005 nan 4.420 nan 0.000 0.215 21 P C 1.878 179.180 177.300 0.004 0.000 1.153 21 P CA 1.399 64.540 63.100 0.070 0.000 0.853 21 P CB -0.462 31.326 31.700 0.147 0.000 0.788 22 G N 0.017 108.829 108.800 0.019 0.000 2.440 22 G HA2 -0.256 3.635 3.960 -0.115 0.000 0.218 22 G HA3 -0.256 3.635 3.960 -0.115 0.000 0.218 22 G C 1.460 176.363 174.900 0.006 0.000 1.154 22 G CA 0.656 45.755 45.100 -0.001 0.000 0.767 22 G HN 0.235 nan 8.290 nan 0.000 0.552 23 L N -0.448 120.798 121.223 0.038 0.000 2.093 23 L HA 0.194 4.466 4.340 -0.115 0.000 0.208 23 L C 2.409 179.275 176.870 -0.007 0.000 1.085 23 L CA 1.424 56.285 54.840 0.034 0.000 0.755 23 L CB -0.642 41.461 42.059 0.073 0.000 0.904 23 L HN 0.225 nan 8.230 nan 0.000 0.435 24 F N 0.499 120.354 119.950 -0.158 0.000 2.102 24 F HA -0.220 4.239 4.527 -0.114 0.000 0.298 24 F C 2.309 177.974 175.800 -0.225 0.000 1.105 24 F CA 1.900 59.748 58.000 -0.253 0.000 1.239 24 F CB -0.241 38.413 39.000 -0.577 0.000 0.991 24 F HN 0.010 nan 8.300 nan 0.000 0.474 25 K N 0.334 120.649 120.400 -0.142 0.000 2.032 25 K HA -0.241 4.010 4.320 -0.115 0.000 0.209 25 K C 2.248 178.756 176.600 -0.154 0.000 1.048 25 K CA 1.665 57.865 56.287 -0.144 0.000 0.927 25 K CB -0.413 32.060 32.500 -0.044 0.000 0.712 25 K HN 0.257 nan 8.250 nan 0.000 0.441 26 K N 1.147 121.484 120.400 -0.105 0.000 2.020 26 K HA -0.175 4.076 4.320 -0.115 0.000 0.212 26 K C 2.103 178.640 176.600 -0.104 0.000 1.050 26 K CA 2.085 58.327 56.287 -0.075 0.000 0.929 26 K CB -0.161 32.316 32.500 -0.038 0.000 0.714 26 K HN 0.164 nan 8.250 nan 0.000 0.443 27 V N -1.451 118.367 119.914 -0.161 0.000 3.041 27 V HA -0.085 3.966 4.120 -0.115 0.000 0.260 27 V C 1.982 177.980 176.094 -0.160 0.000 1.105 27 V CA 1.048 63.256 62.300 -0.153 0.000 1.125 27 V CB -0.308 31.404 31.823 -0.186 0.000 0.730 27 V HN 0.279 nan 8.190 nan 0.000 0.479 28 Q N 0.612 120.248 119.800 -0.273 0.000 2.226 28 Q HA -0.099 4.172 4.340 -0.115 0.000 0.204 28 Q C 2.139 178.102 176.000 -0.062 0.000 0.975 28 Q CA 1.625 57.300 55.803 -0.214 0.000 0.866 28 Q CB -0.017 28.532 28.738 -0.315 0.000 0.915 28 Q HN 0.659 nan 8.270 nan 0.000 0.440 29 R N -1.028 119.440 120.500 -0.054 0.000 2.317 29 R HA 0.223 4.494 4.340 -0.115 0.000 0.208 29 R C 0.313 176.620 176.300 0.011 0.000 0.914 29 R CA -0.047 56.042 56.100 -0.018 0.000 1.060 29 R CB 0.396 30.681 30.300 -0.025 0.000 1.015 29 R HN 0.166 nan 8.270 nan 0.000 0.498 30 M N -0.256 119.369 119.600 0.042 0.000 2.705 30 M HA 0.244 4.656 4.480 -0.115 0.000 0.311 30 M C 0.269 176.686 176.300 0.194 0.000 1.214 30 M CA -0.673 54.675 55.300 0.079 0.000 0.920 30 M CB 2.096 34.727 32.600 0.051 0.000 1.687 30 M HN -0.099 nan 8.290 nan 0.000 0.481 31 S N -0.741 115.069 115.700 0.185 0.000 2.718 31 S HA 0.370 4.771 4.470 -0.115 0.000 0.300 31 S C 0.299 175.168 174.600 0.449 0.000 1.117 31 S CA -0.865 57.500 58.200 0.275 0.000 1.002 31 S CB 0.882 64.121 63.200 0.065 0.000 1.092 31 S HN 0.933 nan 8.310 nan 0.000 0.542 32 W N 0.528 121.811 121.300 -0.028 0.000 2.465 32 W HA -0.054 4.537 4.660 -0.115 0.000 0.268 32 W C 1.245 177.751 176.519 -0.022 0.000 1.242 32 W CA 0.716 58.046 57.345 -0.025 0.000 1.248 32 W CB 0.133 29.582 29.460 -0.019 0.000 1.118 32 W HN 0.874 nan 8.180 nan 0.000 0.587 33 D N -1.188 119.346 120.400 0.222 0.000 2.449 33 D HA -0.027 4.544 4.640 -0.115 0.000 0.210 33 D C 0.638 176.978 176.300 0.066 0.000 1.094 33 D CA 0.064 54.133 54.000 0.115 0.000 0.846 33 D CB -0.503 40.352 40.800 0.092 0.000 1.003 33 D HN 0.139 nan 8.370 nan 0.000 0.504 34 Q N 0.754 120.599 119.800 0.074 0.000 2.524 34 Q HA 0.178 4.449 4.340 -0.115 0.000 0.246 34 Q C -0.223 175.790 176.000 0.021 0.000 1.063 34 Q CA 0.483 56.312 55.803 0.043 0.000 0.945 34 Q CB 1.086 29.854 28.738 0.050 0.000 1.292 34 Q HN 0.215 nan 8.270 nan 0.000 0.518 35 E N 0.193 120.399 120.200 0.009 0.000 2.202 35 E HA 0.543 4.824 4.350 -0.115 0.000 0.272 35 E C -1.529 175.069 176.600 -0.004 0.000 0.951 35 E CA -0.577 55.822 56.400 -0.003 0.000 0.813 35 E CB 2.291 31.988 29.700 -0.006 0.000 1.151 35 E HN 0.212 nan 8.360 nan 0.000 0.398 36 V N 1.434 121.343 119.914 -0.010 0.000 2.841 36 V HA 0.381 4.432 4.120 -0.115 0.000 0.310 36 V C -1.217 174.877 176.094 -0.001 0.000 1.090 36 V CA -0.430 61.868 62.300 -0.003 0.000 0.930 36 V CB 2.384 34.202 31.823 -0.008 0.000 1.014 36 V HN 0.657 nan 8.190 nan 0.000 0.425 37 S N 3.814 119.521 115.700 0.010 0.000 2.457 37 S HA 0.739 5.140 4.470 -0.115 0.000 0.289 37 S C -0.114 174.503 174.600 0.028 0.000 1.163 37 S CA -0.187 58.020 58.200 0.011 0.000 1.078 37 S CB 1.210 64.417 63.200 0.011 0.000 0.987 37 S HN 1.114 nan 8.310 nan 0.000 0.482 38 T N 0.006 114.576 114.554 0.027 0.000 2.901 38 T HA 0.711 4.992 4.350 -0.115 0.000 0.293 38 T C -0.904 173.829 174.700 0.055 0.000 1.084 38 T CA -0.920 61.206 62.100 0.044 0.000 1.008 38 T CB 0.796 69.682 68.868 0.029 0.000 1.170 38 T HN 0.293 nan 8.240 nan 0.000 0.509 39 I N 2.066 122.678 120.570 0.070 0.000 2.389 39 I HA 0.413 4.514 4.170 -0.115 0.000 0.288 39 I C -0.345 175.767 176.117 -0.009 0.000 0.999 39 I CA -1.202 60.142 61.300 0.074 0.000 1.129 39 I CB 1.201 39.261 38.000 0.100 0.000 1.288 39 I HN 0.715 nan 8.210 nan 0.000 0.444 40 I N 6.401 126.947 120.570 -0.041 0.000 2.297 40 I HA 0.262 4.363 4.170 -0.115 0.000 0.291 40 I C 0.165 176.087 176.117 -0.325 0.000 1.033 40 I CA -0.439 60.715 61.300 -0.244 0.000 1.253 40 I CB 1.188 39.041 38.000 -0.244 0.000 1.396 40 I HN 0.502 nan 8.210 nan 0.000 0.476 41 M N 8.002 127.237 119.600 -0.609 0.000 2.144 41 M HA 0.492 4.903 4.480 -0.115 0.000 0.356 41 M C -1.243 174.726 176.300 -0.551 0.000 1.217 41 M CA 0.309 55.275 55.300 -0.555 0.000 1.087 41 M CB 0.359 32.315 32.600 -1.074 0.000 1.609 41 M HN 0.272 nan 8.290 nan 0.000 0.467 42 F N 1.663 121.511 119.950 -0.169 0.000 2.461 42 F HA 0.346 4.804 4.527 -0.115 0.000 0.332 42 F C 1.183 176.945 175.800 -0.063 0.000 1.073 42 F CA -0.361 57.582 58.000 -0.096 0.000 1.017 42 F CB 0.775 39.742 39.000 -0.055 0.000 1.301 42 F HN 0.712 nan 8.300 nan 0.000 0.492 43 D N -1.212 119.295 120.400 0.178 0.000 2.323 43 D HA 0.054 4.625 4.640 -0.115 0.000 0.209 43 D C -0.426 175.931 176.300 0.095 0.000 0.973 43 D CA 0.607 54.670 54.000 0.105 0.000 0.874 43 D CB -0.476 40.373 40.800 0.082 0.000 0.930 43 D HN 0.559 nan 8.370 nan 0.000 0.521 44 N N -2.014 116.750 118.700 0.106 0.000 3.261 44 N HA 0.066 4.738 4.740 -0.115 0.000 0.248 44 N C 0.098 175.621 175.510 0.022 0.000 1.498 44 N CA -0.756 52.330 53.050 0.059 0.000 0.884 44 N CB 0.674 39.185 38.487 0.039 0.000 1.428 44 N HN -0.341 nan 8.380 nan 0.000 0.517 45 Q N -0.339 119.460 119.800 -0.001 0.000 2.119 45 Q HA 0.031 4.302 4.340 -0.115 0.000 0.201 45 Q C 1.707 177.650 176.000 -0.095 0.000 0.972 45 Q CA 2.043 57.821 55.803 -0.042 0.000 0.847 45 Q CB -0.556 28.176 28.738 -0.010 0.000 0.903 45 Q HN 0.772 nan 8.270 nan 0.000 0.433 46 A N 1.370 124.151 122.820 -0.065 0.000 1.898 46 A HA -0.179 4.072 4.320 -0.115 0.000 0.216 46 A C 1.773 179.283 177.584 -0.122 0.000 1.181 46 A CA 1.611 53.602 52.037 -0.077 0.000 0.620 46 A CB -0.386 18.591 19.000 -0.039 0.000 0.819 46 A HN 0.201 nan 8.150 nan 0.000 0.442 47 D N -0.327 120.010 120.400 -0.105 0.000 2.149 47 D HA -0.167 4.405 4.640 -0.115 0.000 0.198 47 D C 1.890 177.905 176.300 -0.475 0.000 0.990 47 D CA 1.459 55.381 54.000 -0.130 0.000 0.839 47 D CB -0.202 40.624 40.800 0.044 0.000 0.948 47 D HN 0.584 nan 8.370 nan 0.000 0.460 48 K N 0.793 120.771 120.400 -0.704 0.000 2.057 48 K HA -0.165 4.087 4.320 -0.115 0.000 0.207 48 K C 1.717 177.879 176.600 -0.730 0.000 1.049 48 K CA 1.029 56.508 56.287 -1.347 0.000 0.931 48 K CB 0.191 32.275 32.500 -0.693 0.000 0.714 48 K HN -0.061 nan 8.250 nan 0.000 0.440 49 E N 1.122 121.091 120.200 -0.386 0.000 2.072 49 E HA -0.151 4.130 4.350 -0.115 0.000 0.191 49 E C 1.922 178.408 176.600 -0.191 0.000 0.985 49 E CA 1.174 57.436 56.400 -0.231 0.000 0.801 49 E CB -0.054 29.560 29.700 -0.144 0.000 0.750 49 E HN 0.294 nan 8.360 nan 0.000 0.452 50 K N 0.428 120.719 120.400 -0.182 0.000 2.286 50 K HA -0.101 4.150 4.320 -0.115 0.000 0.203 50 K C 1.820 178.363 176.600 -0.096 0.000 1.045 50 K CA 1.190 57.409 56.287 -0.113 0.000 0.935 50 K CB -0.031 32.422 32.500 -0.079 0.000 0.737 50 K HN 0.058 nan 8.250 nan 0.000 0.460 51 A N 0.261 122.990 122.820 -0.152 0.000 2.132 51 A HA 0.004 4.256 4.320 -0.115 0.000 0.213 51 A C 2.042 179.615 177.584 -0.019 0.000 1.154 51 A CA 0.493 52.505 52.037 -0.041 0.000 0.753 51 A CB -0.277 18.749 19.000 0.044 0.000 0.826 51 A HN 0.153 nan 8.150 nan 0.000 0.469 52 V N 1.687 121.558 119.914 -0.071 0.000 2.252 52 V HA -0.339 3.712 4.120 -0.115 0.000 0.249 52 V C 2.472 178.565 176.094 -0.002 0.000 1.056 52 V CA 3.057 65.333 62.300 -0.039 0.000 1.022 52 V CB -0.634 31.151 31.823 -0.064 0.000 0.641 52 V HN 0.840 nan 8.190 nan 0.000 0.445 53 E N -0.215 119.982 120.200 -0.006 0.000 2.085 53 E HA -0.267 4.014 4.350 -0.115 0.000 0.194 53 E C 2.165 178.801 176.600 0.060 0.000 0.994 53 E CA 2.324 58.734 56.400 0.018 0.000 0.801 53 E CB -0.662 29.034 29.700 -0.007 0.000 0.743 53 E HN 0.663 nan 8.360 nan 0.000 0.453 54 I N 1.197 121.795 120.570 0.047 0.000 2.252 54 I HA -0.253 3.848 4.170 -0.115 0.000 0.245 54 I C 2.631 178.829 176.117 0.135 0.000 1.102 54 I CA 1.015 62.366 61.300 0.086 0.000 1.385 54 I CB -0.191 37.844 38.000 0.057 0.000 1.064 54 I HN 0.089 nan 8.210 nan 0.000 0.414 55 L N 0.039 121.317 121.223 0.091 0.000 2.093 55 L HA -0.216 4.055 4.340 -0.115 0.000 0.208 55 L C 2.140 179.049 176.870 0.065 0.000 1.085 55 L CA 1.084 55.969 54.840 0.074 0.000 0.755 55 L CB -0.746 41.347 42.059 0.057 0.000 0.904 55 L HN 0.253 nan 8.230 nan 0.000 0.435 56 D N -0.019 120.422 120.400 0.068 0.000 2.092 56 D HA -0.240 4.331 4.640 -0.115 0.000 0.193 56 D C 1.923 178.274 176.300 0.086 0.000 0.994 56 D CA 1.299 55.334 54.000 0.059 0.000 0.828 56 D CB -0.333 40.504 40.800 0.060 0.000 0.963 56 D HN 0.149 nan 8.370 nan 0.000 0.450 57 F N 1.302 121.247 119.950 -0.008 0.000 2.091 57 F HA -0.179 4.279 4.527 -0.115 0.000 0.299 57 F C 2.194 177.991 175.800 -0.005 0.000 1.103 57 F CA 1.261 59.258 58.000 -0.005 0.000 1.228 57 F CB -0.381 38.617 39.000 -0.003 0.000 0.984 57 F HN -0.080 nan 8.300 nan 0.000 0.477 58 L N -0.364 120.887 121.223 0.047 0.000 2.456 58 L HA 0.020 4.292 4.340 -0.115 0.000 0.224 58 L C 1.770 178.587 176.870 -0.089 0.000 1.148 58 L CA 0.844 55.656 54.840 -0.046 0.000 0.825 58 L CB -1.178 40.901 42.059 0.033 0.000 0.937 58 L HN 0.487 nan 8.230 nan 0.000 0.450 59 G N 0.018 108.775 108.800 -0.071 0.000 2.147 59 G HA2 -0.266 3.625 3.960 -0.115 0.000 0.244 59 G HA3 -0.266 3.625 3.960 -0.115 0.000 0.244 59 G C 0.360 175.237 174.900 -0.038 0.000 1.005 59 G CA 0.087 45.150 45.100 -0.061 0.000 0.713 59 G HN 0.534 nan 8.290 nan 0.000 0.515 60 A N -0.525 122.283 122.820 -0.021 0.000 2.386 60 A HA 0.667 4.918 4.320 -0.115 0.000 0.248 60 A C 0.531 178.100 177.584 -0.024 0.000 1.082 60 A CA 0.391 52.417 52.037 -0.019 0.000 0.789 60 A CB 0.438 19.435 19.000 -0.004 0.000 1.025 60 A HN 0.440 nan 8.150 nan 0.000 0.490 61 K N 1.714 122.093 120.400 -0.034 0.000 2.316 61 K HA 0.433 4.684 4.320 -0.115 0.000 0.267 61 K C -1.013 175.548 176.600 -0.065 0.000 1.025 61 K CA 0.088 56.345 56.287 -0.049 0.000 0.896 61 K CB 1.359 33.825 32.500 -0.056 0.000 1.124 61 K HN 0.604 nan 8.250 nan 0.000 0.451 62 I N 4.061 124.589 120.570 -0.070 0.000 2.363 62 I HA 0.013 4.114 4.170 -0.115 0.000 0.292 62 I C 1.417 177.438 176.117 -0.160 0.000 1.075 62 I CA -0.057 61.187 61.300 -0.094 0.000 1.333 62 I CB 0.845 38.799 38.000 -0.077 0.000 1.415 62 I HN 0.689 nan 8.210 nan 0.000 0.502 63 K N 5.779 126.041 120.400 -0.229 0.000 2.044 63 K HA -0.020 4.231 4.320 -0.115 0.000 0.204 63 K C -0.415 175.805 176.600 -0.634 0.000 1.049 63 K CA 1.188 57.207 56.287 -0.447 0.000 0.945 63 K CB 0.340 32.542 32.500 -0.497 0.000 0.724 63 K HN 0.444 nan 8.250 nan 0.000 0.440 64 Y N -0.287 119.837 120.300 -0.292 0.000 2.477 64 Y HA 0.305 4.786 4.550 -0.115 0.000 0.347 64 Y C -0.726 174.835 175.900 -0.564 0.000 0.981 64 Y CA -1.729 56.074 58.100 -0.496 0.000 1.033 64 Y CB 1.522 39.490 38.460 -0.819 0.000 1.245 64 Y HN -0.066 nan 8.280 nan 0.000 0.455 65 N N 2.323 120.847 118.700 -0.294 0.000 2.511 65 N HA 0.222 4.893 4.740 -0.115 0.000 0.249 65 N C -1.699 173.599 175.510 -0.353 0.000 0.971 65 N CA -0.458 52.412 53.050 -0.301 0.000 0.938 65 N CB 0.261 38.631 38.487 -0.194 0.000 1.131 65 N HN 0.470 nan 8.380 nan 0.000 0.505 66 Y N 1.597 121.816 120.300 -0.134 0.000 2.301 66 Y HA 0.202 4.684 4.550 -0.114 0.000 0.325 66 Y C 1.482 177.232 175.900 -0.250 0.000 1.203 66 Y CA -0.206 57.793 58.100 -0.169 0.000 1.255 66 Y CB 0.962 39.377 38.460 -0.074 0.000 1.232 66 Y HN 0.583 nan 8.280 nan 0.000 0.501 67 H N 0.808 119.977 119.070 0.166 0.000 2.399 67 H HA -0.024 4.463 4.556 -0.115 0.000 0.300 67 H C 1.709 177.079 175.328 0.070 0.000 1.048 67 H CA 0.980 57.080 56.048 0.086 0.000 1.370 67 H CB 0.210 30.004 29.762 0.053 0.000 1.428 67 H HN 0.612 nan 8.280 nan 0.000 0.534 68 I N 1.222 121.903 120.570 0.184 0.000 2.493 68 I HA -0.011 4.090 4.170 -0.115 0.000 0.254 68 I C 0.496 176.638 176.117 0.042 0.000 1.160 68 I CA 0.903 62.253 61.300 0.084 0.000 1.445 68 I CB -0.041 37.980 38.000 0.035 0.000 1.086 68 I HN 0.193 nan 8.210 nan 0.000 0.433 69 I N -2.778 117.812 120.570 0.033 0.000 2.828 69 I HA 0.463 4.564 4.170 -0.115 0.000 0.302 69 I C -2.533 173.640 176.117 0.094 0.000 1.101 69 I CA -2.229 59.092 61.300 0.035 0.000 1.031 69 I CB 1.978 39.958 38.000 -0.033 0.000 1.231 69 I HN -0.231 nan 8.210 nan 0.000 0.427 70 P HA 0.326 nan 4.420 nan 0.000 0.231 70 P C -0.680 176.745 177.300 0.208 0.000 1.811 70 P CA 0.240 63.405 63.100 0.108 0.000 1.051 70 P CB 0.117 31.875 31.700 0.097 0.000 1.951 71 A N 2.882 125.845 122.820 0.238 0.000 2.587 71 A HA 0.779 5.030 4.320 -0.115 0.000 0.293 71 A C -1.411 176.358 177.584 0.309 0.000 1.087 71 A CA -0.734 51.501 52.037 0.330 0.000 0.692 71 A CB 1.345 20.493 19.000 0.248 0.000 1.291 71 A HN 0.266 nan 8.150 nan 0.000 0.407 72 L N 0.898 122.290 121.223 0.282 0.000 2.365 72 L HA 0.716 4.987 4.340 -0.115 0.000 0.273 72 L C 0.330 177.267 176.870 0.111 0.000 1.000 72 L CA -0.831 54.077 54.840 0.113 0.000 0.819 72 L CB 2.107 44.253 42.059 0.144 0.000 1.284 72 L HN 0.856 nan 8.230 nan 0.000 0.418 73 A N 3.576 126.402 122.820 0.010 0.000 2.269 73 A HA 0.685 4.936 4.320 -0.115 0.000 0.302 73 A C -0.533 177.043 177.584 -0.013 0.000 1.266 73 A CA -0.336 51.741 52.037 0.067 0.000 0.894 73 A CB 0.531 19.624 19.000 0.155 0.000 1.147 73 A HN 0.412 nan 8.150 nan 0.000 0.537 74 V N 3.372 123.289 119.914 0.005 0.000 2.577 74 V HA 0.376 4.428 4.120 -0.115 0.000 0.303 74 V C -0.019 176.064 176.094 -0.019 0.000 1.042 74 V CA -0.759 61.532 62.300 -0.014 0.000 0.872 74 V CB 1.887 33.716 31.823 0.010 0.000 0.998 74 V HN 0.920 nan 8.190 nan 0.000 0.423 75 K N 4.877 125.255 120.400 -0.036 0.000 2.240 75 K HA 0.763 5.014 4.320 -0.115 0.000 0.271 75 K C -1.314 175.270 176.600 -0.027 0.000 1.018 75 K CA -0.432 55.837 56.287 -0.031 0.000 0.874 75 K CB 1.331 33.807 32.500 -0.041 0.000 1.098 75 K HN 0.717 nan 8.250 nan 0.000 0.458 76 I N 3.269 123.825 120.570 -0.023 0.000 2.692 76 I HA 0.257 4.358 4.170 -0.115 0.000 0.293 76 I C -1.021 175.076 176.117 -0.033 0.000 1.200 76 I CA -0.804 60.480 61.300 -0.027 0.000 1.036 76 I CB 1.718 39.702 38.000 -0.025 0.000 1.258 76 I HN 0.593 nan 8.210 nan 0.000 0.421 77 K N 4.387 124.765 120.400 -0.036 0.000 2.414 77 K HA 0.110 4.361 4.320 -0.115 0.000 0.272 77 K C 0.894 177.446 176.600 -0.080 0.000 0.993 77 K CA -0.248 56.015 56.287 -0.040 0.000 0.964 77 K CB 1.154 33.637 32.500 -0.029 0.000 0.925 77 K HN 0.466 nan 8.250 nan 0.000 0.487 78 V N 3.543 123.403 119.914 -0.090 0.000 2.252 78 V HA -0.353 3.699 4.120 -0.115 0.000 0.249 78 V C 2.398 178.283 176.094 -0.349 0.000 1.056 78 V CA 2.264 64.449 62.300 -0.192 0.000 1.022 78 V CB -0.727 31.003 31.823 -0.156 0.000 0.641 78 V HN 0.895 nan 8.190 nan 0.000 0.445 79 K N 0.154 120.335 120.400 -0.365 0.000 2.074 79 K HA -0.275 3.976 4.320 -0.115 0.000 0.209 79 K C 1.636 178.079 176.600 -0.262 0.000 1.048 79 K CA 2.310 58.316 56.287 -0.468 0.000 0.926 79 K CB -0.604 31.753 32.500 -0.239 0.000 0.713 79 K HN 0.434 nan 8.250 nan 0.000 0.444 80 D N 0.981 121.290 120.400 -0.152 0.000 2.183 80 D HA -0.100 4.471 4.640 -0.115 0.000 0.203 80 D C 1.995 178.242 176.300 -0.089 0.000 0.969 80 D CA 0.816 54.762 54.000 -0.090 0.000 0.842 80 D CB -0.003 40.764 40.800 -0.054 0.000 0.957 80 D HN 0.229 nan 8.370 nan 0.000 0.484 81 L N 0.664 121.816 121.223 -0.119 0.000 2.131 81 L HA -0.019 4.253 4.340 -0.115 0.000 0.206 81 L C 2.111 178.915 176.870 -0.110 0.000 1.087 81 L CA 1.138 55.921 54.840 -0.095 0.000 0.767 81 L CB -0.482 41.522 42.059 -0.093 0.000 0.917 81 L HN -0.084 nan 8.230 nan 0.000 0.441 82 L N -0.676 120.431 121.223 -0.193 0.000 2.079 82 L HA -0.254 4.017 4.340 -0.115 0.000 0.210 82 L C 2.509 179.319 176.870 -0.100 0.000 1.081 82 L CA 1.534 56.264 54.840 -0.184 0.000 0.752 82 L CB -0.610 41.240 42.059 -0.349 0.000 0.896 82 L HN 0.302 nan 8.230 nan 0.000 0.433 83 I N 0.434 120.949 120.570 -0.092 0.000 2.142 83 I HA -0.300 3.801 4.170 -0.115 0.000 0.240 83 I C 2.482 178.594 176.117 -0.009 0.000 1.078 83 I CA 1.746 63.025 61.300 -0.036 0.000 1.343 83 I CB -0.309 37.681 38.000 -0.018 0.000 1.046 83 I HN 0.271 nan 8.210 nan 0.000 0.405 84 I N -0.579 119.986 120.570 -0.008 0.000 2.614 84 I HA -0.100 4.002 4.170 -0.115 0.000 0.258 84 I C 2.398 178.517 176.117 0.003 0.000 1.189 84 I CA 1.368 62.672 61.300 0.007 0.000 1.462 84 I CB -0.586 37.421 38.000 0.012 0.000 1.092 84 I HN 0.046 nan 8.210 nan 0.000 0.442 85 A N 1.375 124.193 122.820 -0.002 0.000 2.206 85 A HA 0.323 4.574 4.320 -0.115 0.000 0.211 85 A C 2.008 179.610 177.584 0.030 0.000 1.158 85 A CA 0.756 52.804 52.037 0.019 0.000 0.761 85 A CB -1.016 18.003 19.000 0.032 0.000 0.801 85 A HN 0.894 nan 8.150 nan 0.000 0.473 86 G N -1.407 107.406 108.800 0.020 0.000 2.147 86 G HA2 -0.233 3.658 3.960 -0.115 0.000 0.244 86 G HA3 -0.233 3.658 3.960 -0.115 0.000 0.244 86 G C 0.468 175.389 174.900 0.035 0.000 1.005 86 G CA 0.472 45.588 45.100 0.027 0.000 0.713 86 G HN 0.521 nan 8.290 nan 0.000 0.515 87 L N -0.691 120.549 121.223 0.029 0.000 2.700 87 L HA 0.601 4.872 4.340 -0.115 0.000 0.234 87 L C 0.934 177.819 176.870 0.026 0.000 1.156 87 L CA 0.477 55.343 54.840 0.044 0.000 0.946 87 L CB 0.445 42.545 42.059 0.069 0.000 1.216 87 L HN 0.468 nan 8.230 nan 0.000 0.493 88 M N 0.121 119.729 119.600 0.012 0.000 2.380 88 M HA 0.246 4.657 4.480 -0.115 0.000 0.202 88 M C -1.931 174.384 176.300 0.024 0.000 0.975 88 M CA -0.481 54.828 55.300 0.015 0.000 0.971 88 M CB 1.111 33.688 32.600 -0.038 0.000 2.685 88 M HN -0.140 nan 8.290 nan 0.000 0.431 89 D N 4.773 125.197 120.400 0.040 0.000 2.346 89 D HA 0.180 4.751 4.640 -0.115 0.000 0.260 89 D C 0.596 176.922 176.300 0.042 0.000 1.252 89 D CA 0.410 54.433 54.000 0.038 0.000 0.895 89 D CB 1.198 42.022 40.800 0.039 0.000 1.097 89 D HN 0.713 nan 8.370 nan 0.000 0.489 95 N N -1.368 117.347 118.700 0.026 0.000 2.980 95 N HA -0.025 4.646 4.740 -0.115 0.000 0.213 95 N C -0.072 175.452 175.510 0.023 0.000 0.892 95 N CA 2.214 55.279 53.050 0.025 0.000 1.025 95 N CB -1.421 37.080 38.487 0.023 0.000 1.030 95 N HN 1.655 nan 8.380 nan 0.000 0.585 96 A N 0.319 123.152 122.820 0.022 0.000 2.337 96 A HA 0.657 4.908 4.320 -0.115 0.000 0.329 96 A C -0.236 177.361 177.584 0.022 0.000 1.146 96 A CA -0.440 51.610 52.037 0.021 0.000 0.800 96 A CB 0.909 19.920 19.000 0.019 0.000 1.220 96 A HN 0.354 nan 8.150 nan 0.000 0.472 97 Q N 0.574 120.388 119.800 0.022 0.000 2.330 97 Q HA 0.164 4.435 4.340 -0.115 0.000 0.279 97 Q C -0.202 175.813 176.000 0.025 0.000 1.024 97 Q CA -0.263 55.552 55.803 0.021 0.000 0.900 97 Q CB 0.539 29.288 28.738 0.019 0.000 1.221 97 Q HN 0.642 nan 8.270 nan 0.000 0.396 98 L N 2.125 123.363 121.223 0.025 0.000 2.578 98 L HA -0.043 4.229 4.340 -0.115 0.000 0.279 98 L C 0.034 176.939 176.870 0.059 0.000 1.227 98 L CA 0.875 55.743 54.840 0.047 0.000 0.900 98 L CB 0.718 42.809 42.059 0.053 0.000 1.144 98 L HN 0.589 nan 8.230 nan 0.000 0.496 99 S N 3.815 119.565 115.700 0.083 0.000 2.549 99 S HA 0.456 4.857 4.470 -0.115 0.000 0.283 99 S C 1.106 175.792 174.600 0.142 0.000 1.320 99 S CA 0.217 58.467 58.200 0.084 0.000 1.058 99 S CB 0.103 63.342 63.200 0.065 0.000 0.882 99 S HN 1.575 nan 8.310 nan 0.000 0.498 100 G N 2.747 111.614 108.800 0.112 0.000 2.153 100 G HA2 -0.208 3.683 3.960 -0.115 0.000 0.252 100 G HA3 -0.208 3.683 3.960 -0.115 0.000 0.252 100 G C 0.014 175.020 174.900 0.178 0.000 0.994 100 G CA 0.195 45.389 45.100 0.155 0.000 0.698 100 G HN 0.928 nan 8.290 nan 0.000 0.521 101 V N 0.953 120.870 119.914 0.006 0.000 2.432 101 V HA 0.300 4.351 4.120 -0.115 0.000 0.275 101 V C 1.385 177.393 176.094 -0.143 0.000 1.043 101 V CA -0.286 61.853 62.300 -0.268 0.000 0.925 101 V CB 1.682 33.287 31.823 -0.362 0.000 0.985 101 V HN 0.275 nan 8.190 nan 0.000 0.466 102 Q N 3.415 123.108 119.800 -0.178 0.000 2.008 102 Q HA 0.130 4.401 4.340 -0.115 0.000 0.196 102 Q C 0.189 176.240 176.000 0.086 0.000 0.973 102 Q CA 1.506 57.294 55.803 -0.026 0.000 0.826 102 Q CB 0.200 28.934 28.738 -0.006 0.000 0.894 102 Q HN 0.798 nan 8.270 nan 0.000 0.439 103 F N -2.516 117.374 119.950 -0.099 0.000 2.713 103 F HA 0.602 5.061 4.527 -0.114 0.000 0.311 103 F C -1.244 174.498 175.800 -0.098 0.000 1.141 103 F CA -1.534 56.425 58.000 -0.069 0.000 0.939 103 F CB 0.863 39.851 39.000 -0.020 0.000 1.325 103 F HN -0.223 nan 8.300 nan 0.000 0.453 104 I N 2.596 123.258 120.570 0.154 0.000 2.389 104 I HA 0.365 4.466 4.170 -0.115 0.000 0.288 104 I C -0.808 175.458 176.117 0.248 0.000 0.999 104 I CA -0.678 60.676 61.300 0.090 0.000 1.129 104 I CB 1.893 39.899 38.000 0.010 0.000 1.288 104 I HN 0.795 nan 8.210 nan 0.000 0.444 105 Q N 4.871 124.841 119.800 0.282 0.000 2.241 105 Q HA 0.482 4.753 4.340 -0.115 0.000 0.262 105 Q C -0.509 175.599 176.000 0.181 0.000 1.014 105 Q CA -0.893 55.070 55.803 0.266 0.000 0.885 105 Q CB 2.038 30.990 28.738 0.357 0.000 1.311 105 Q HN 0.528 nan 8.270 nan 0.000 0.461 106 E N 0.881 121.194 120.200 0.189 0.000 2.415 106 E HA -0.085 4.196 4.350 -0.115 0.000 0.263 106 E C -0.859 175.855 176.600 0.189 0.000 0.995 106 E CA -0.174 56.337 56.400 0.185 0.000 0.915 106 E CB 0.621 30.444 29.700 0.206 0.000 0.951 106 E HN 0.554 nan 8.360 nan 0.000 0.449 107 D N 4.792 125.241 120.400 0.082 0.000 2.470 107 D HA 0.046 4.617 4.640 -0.115 0.000 0.226 107 D C -0.975 175.303 176.300 -0.036 0.000 1.196 107 D CA -0.076 53.903 54.000 -0.034 0.000 0.979 107 D CB -0.473 40.328 40.800 0.002 0.000 1.059 107 D HN 0.310 nan 8.370 nan 0.000 0.515 108 Y N 0.829 121.153 120.300 0.040 0.000 2.480 108 Y HA 0.548 5.029 4.550 -0.115 0.000 0.323 108 Y C 0.123 176.038 175.900 0.024 0.000 1.267 108 Y CA -1.559 56.557 58.100 0.026 0.000 1.336 108 Y CB 0.159 38.631 38.460 0.020 0.000 1.361 108 Y HN 0.015 nan 8.280 nan 0.000 0.518 109 V N 0.109 120.152 119.914 0.214 0.000 2.439 109 V HA 0.648 4.700 4.120 -0.115 0.000 0.282 109 V C -0.455 175.739 176.094 0.166 0.000 1.039 109 V CA -0.969 61.397 62.300 0.110 0.000 0.913 109 V CB 0.671 32.539 31.823 0.074 0.000 0.983 109 V HN 0.715 nan 8.190 nan 0.000 0.460 110 V N 5.009 124.974 119.914 0.086 0.000 2.539 110 V HA 0.544 4.595 4.120 -0.115 0.000 0.292 110 V C 0.302 176.410 176.094 0.023 0.000 1.045 110 V CA -0.596 61.752 62.300 0.080 0.000 0.945 110 V CB 1.541 33.391 31.823 0.045 0.000 0.993 110 V HN 0.964 nan 8.190 nan 0.000 0.464 111 K N 2.564 122.967 120.400 0.005 0.000 2.378 111 K HA 0.705 4.956 4.320 -0.115 0.000 0.252 111 K C -0.847 175.704 176.600 -0.081 0.000 0.931 111 K CA -0.450 55.815 56.287 -0.037 0.000 0.794 111 K CB 2.435 34.919 32.500 -0.027 0.000 1.181 111 K HN 0.602 nan 8.250 nan 0.000 0.425 125 Q N 2.341 122.087 119.800 -0.090 0.000 2.406 125 Q HA 0.470 4.742 4.340 -0.115 0.000 0.242 125 Q C 0.453 176.479 176.000 0.043 0.000 1.036 125 Q CA -0.694 55.103 55.803 -0.011 0.000 0.904 125 Q CB 1.493 30.253 28.738 0.036 0.000 1.244 125 Q HN 0.842 nan 8.270 nan 0.000 0.478 126 V N 0.899 120.831 119.914 0.028 0.000 3.083 126 V HA 0.655 4.706 4.120 -0.115 0.000 0.306 126 V C -0.009 176.125 176.094 0.067 0.000 1.077 126 V CA -0.846 61.509 62.300 0.092 0.000 1.073 126 V CB 0.837 32.689 31.823 0.048 0.000 1.081 126 V HN 0.894 nan 8.190 nan 0.000 0.474 127 M N 0.934 120.581 119.600 0.079 0.000 2.534 127 M HA 0.855 5.266 4.480 -0.115 0.000 0.280 127 M C -0.650 175.706 176.300 0.095 0.000 1.217 127 M CA -0.726 54.612 55.300 0.065 0.000 0.893 127 M CB 1.702 34.306 32.600 0.007 0.000 1.730 127 M HN 1.029 nan 8.290 nan 0.000 0.483 128 A N 0.907 123.822 122.820 0.158 0.000 2.386 128 A HA 0.429 4.680 4.320 -0.115 0.000 0.248 128 A C 0.905 178.562 177.584 0.121 0.000 1.082 128 A CA 0.310 52.475 52.037 0.212 0.000 0.789 128 A CB 0.665 19.788 19.000 0.205 0.000 1.025 128 A HN 0.975 nan 8.150 nan 0.000 0.490 129 T N 0.348 114.992 114.554 0.149 0.000 2.867 129 T HA -0.077 4.204 4.350 -0.115 0.000 0.268 129 T C 0.725 175.592 174.700 0.278 0.000 1.057 129 T CA 1.562 63.790 62.100 0.213 0.000 1.136 129 T CB -0.413 68.611 68.868 0.261 0.000 0.874 129 T HN 0.628 nan 8.240 nan 0.000 0.466 130 N N 1.388 120.196 118.700 0.180 0.000 2.518 130 N HA 0.244 4.915 4.740 -0.115 0.000 0.254 130 N C 0.253 175.790 175.510 0.044 0.000 0.979 130 N CA -0.460 52.709 53.050 0.198 0.000 0.930 130 N CB 1.136 39.730 38.487 0.178 0.000 1.152 130 N HN 0.415 nan 8.380 nan 0.000 0.505 131 M N 0.203 119.692 119.600 -0.185 0.000 2.493 131 M HA 0.435 4.846 4.480 -0.115 0.000 0.244 131 M C -0.758 175.314 176.300 -0.379 0.000 1.182 131 M CA -0.341 54.726 55.300 -0.388 0.000 0.981 131 M CB 0.366 32.595 32.600 -0.618 0.000 1.551 131 M HN 0.070 nan 8.290 nan 0.000 0.476 132 W N 0.993 122.336 121.300 0.073 0.000 2.820 132 W HA 0.470 5.060 4.660 -0.115 0.000 0.350 132 W C -1.031 175.540 176.519 0.086 0.000 1.116 132 W CA -0.868 56.534 57.345 0.095 0.000 1.146 132 W CB 1.471 31.028 29.460 0.162 0.000 1.433 132 W HN 0.094 nan 8.180 nan 0.000 0.561 133 N N 1.545 120.469 118.700 0.373 0.000 2.448 133 N HA 0.451 5.122 4.740 -0.115 0.000 0.279 133 N C -1.520 174.171 175.510 0.302 0.000 1.025 133 N CA -0.349 52.853 53.050 0.253 0.000 0.898 133 N CB 0.896 39.474 38.487 0.151 0.000 1.303 133 N HN 0.014 nan 8.380 nan 0.000 0.495 134 L N 1.523 122.889 121.223 0.239 0.000 2.323 134 L HA 0.524 4.795 4.340 -0.115 0.000 0.265 134 L C 1.584 178.510 176.870 0.093 0.000 1.012 134 L CA -0.421 54.564 54.840 0.241 0.000 0.820 134 L CB 1.340 43.502 42.059 0.173 0.000 1.334 134 L HN 0.703 nan 8.230 nan 0.000 0.427 135 G N 0.119 108.925 108.800 0.009 0.000 2.650 135 G HA2 -0.089 3.802 3.960 -0.115 0.000 0.214 135 G HA3 -0.089 3.802 3.960 -0.115 0.000 0.214 135 G C -0.086 174.549 174.900 -0.442 0.000 1.136 135 G CA 0.648 45.593 45.100 -0.259 0.000 0.789 135 G HN 0.413 nan 8.290 nan 0.000 0.536 136 Y N -0.206 120.051 120.300 -0.071 0.000 2.487 136 Y HA 0.457 4.938 4.550 -0.114 0.000 0.337 136 Y C 0.283 176.133 175.900 -0.084 0.000 1.076 136 Y CA -1.471 56.554 58.100 -0.125 0.000 1.115 136 Y CB 2.031 40.351 38.460 -0.233 0.000 1.235 136 Y HN 0.144 nan 8.280 nan 0.000 0.468 137 D N -1.331 119.124 120.400 0.093 0.000 2.563 137 D HA 0.181 4.752 4.640 -0.115 0.000 0.256 137 D C 1.161 177.469 176.300 0.014 0.000 1.400 137 D CA 0.300 54.325 54.000 0.040 0.000 0.800 137 D CB 0.209 41.027 40.800 0.029 0.000 1.145 137 D HN 0.799 nan 8.370 nan 0.000 0.501 138 G N 0.543 109.343 108.800 0.000 0.000 2.143 138 G HA2 -0.286 3.605 3.960 -0.115 0.000 0.249 138 G HA3 -0.286 3.605 3.960 -0.115 0.000 0.249 138 G C 0.292 175.180 174.900 -0.021 0.000 0.981 138 G CA 0.179 45.261 45.100 -0.031 0.000 0.665 138 G HN 0.422 nan 8.290 nan 0.000 0.528 139 S N -0.070 115.626 115.700 -0.006 0.000 2.558 139 S HA 0.403 4.804 4.470 -0.115 0.000 0.293 139 S C 1.753 176.342 174.600 -0.018 0.000 1.292 139 S CA 1.351 59.547 58.200 -0.006 0.000 1.063 139 S CB 1.012 64.212 63.200 -0.000 0.000 0.831 139 S HN 2.147 nan 8.310 nan 0.000 0.499 140 G N 1.709 110.502 108.800 -0.012 0.000 2.179 140 G HA2 -0.210 3.681 3.960 -0.115 0.000 0.260 140 G HA3 -0.210 3.681 3.960 -0.115 0.000 0.260 140 G C 0.019 174.907 174.900 -0.019 0.000 0.977 140 G CA -0.025 45.065 45.100 -0.016 0.000 0.641 140 G HN 0.564 nan 8.290 nan 0.000 0.533 141 I N 1.261 121.819 120.570 -0.020 0.000 2.460 141 I HA 0.533 4.634 4.170 -0.115 0.000 0.298 141 I C 0.260 176.379 176.117 0.004 0.000 0.989 141 I CA -0.460 60.828 61.300 -0.020 0.000 1.173 141 I CB 1.443 39.419 38.000 -0.040 0.000 1.338 141 I HN -0.033 nan 8.210 nan 0.000 0.456 142 T N 6.553 121.117 114.554 0.017 0.000 2.807 142 T HA 0.656 4.938 4.350 -0.115 0.000 0.279 142 T C 0.049 174.769 174.700 0.034 0.000 0.993 142 T CA -0.325 61.799 62.100 0.039 0.000 0.970 142 T CB 1.433 70.347 68.868 0.076 0.000 0.950 142 T HN 0.257 nan 8.240 nan 0.000 0.441 143 I N 2.242 122.832 120.570 0.033 0.000 2.354 143 I HA 0.467 4.568 4.170 -0.115 0.000 0.292 143 I C 0.986 177.129 176.117 0.044 0.000 0.989 143 I CA -0.901 60.419 61.300 0.032 0.000 1.188 143 I CB 1.530 39.543 38.000 0.022 0.000 1.342 143 I HN 0.687 nan 8.210 nan 0.000 0.457 144 G N 7.294 116.128 108.800 0.057 0.000 2.355 144 G HA2 0.459 4.351 3.960 -0.115 0.000 0.276 144 G HA3 0.459 4.351 3.960 -0.115 0.000 0.276 144 G C -0.252 174.672 174.900 0.040 0.000 1.198 144 G CA -0.343 44.795 45.100 0.064 0.000 0.876 144 G HN 0.402 nan 8.290 nan 0.000 0.478 145 I N 3.987 124.567 120.570 0.016 0.000 2.330 145 I HA 0.231 4.332 4.170 -0.115 0.000 0.286 145 I C 0.087 176.195 176.117 -0.015 0.000 1.025 145 I CA -0.673 60.634 61.300 0.010 0.000 1.197 145 I CB 1.217 39.226 38.000 0.014 0.000 1.358 145 I HN 0.341 nan 8.210 nan 0.000 0.467 146 I N 6.170 126.742 120.570 0.003 0.000 2.256 146 I HA 0.273 4.375 4.170 -0.115 0.000 0.294 146 I C 0.316 176.436 176.117 0.004 0.000 1.127 146 I CA 0.401 61.693 61.300 -0.012 0.000 1.247 146 I CB 0.193 38.200 38.000 0.011 0.000 1.460 146 I HN 0.581 nan 8.210 nan 0.000 0.511 147 D N 1.951 122.340 120.400 -0.018 0.000 3.435 147 D HA 0.047 4.618 4.640 -0.115 0.000 0.352 147 D C 0.795 177.090 176.300 -0.009 0.000 1.460 147 D CA -0.032 53.986 54.000 0.030 0.000 0.935 147 D CB 1.384 42.235 40.800 0.085 0.000 1.468 147 D HN 0.328 nan 8.370 nan 0.000 0.573 148 T N -1.044 113.529 114.554 0.031 0.000 3.163 148 T HA 0.437 4.718 4.350 -0.115 0.000 0.260 148 T C 0.980 175.643 174.700 -0.062 0.000 1.156 148 T CA 1.236 63.330 62.100 -0.010 0.000 1.072 148 T CB -0.126 68.759 68.868 0.028 0.000 0.937 148 T HN 0.822 nan 8.240 nan 0.000 0.528 149 G N 0.541 109.321 108.800 -0.034 0.000 2.373 149 G HA2 0.188 4.079 3.960 -0.115 0.000 0.634 149 G HA3 0.188 4.079 3.960 -0.115 0.000 0.634 149 G C -1.488 173.470 174.900 0.097 0.000 1.267 149 G CA -0.660 44.474 45.100 0.056 0.000 1.008 149 G HN 0.555 nan 8.290 nan 0.000 0.497 150 I N 0.151 120.805 120.570 0.140 0.000 2.607 150 I HA 0.310 4.411 4.170 -0.115 0.000 0.290 150 I C -1.237 174.868 176.117 -0.020 0.000 1.129 150 I CA -0.733 60.600 61.300 0.055 0.000 1.042 150 I CB 2.261 40.312 38.000 0.084 0.000 1.242 150 I HN 0.544 nan 8.210 nan 0.000 0.421 151 D N 5.346 125.746 120.400 0.001 0.000 2.435 151 D HA 0.282 4.854 4.640 -0.115 0.000 0.230 151 D C 0.904 177.219 176.300 0.024 0.000 1.215 151 D CA -0.104 53.904 54.000 0.014 0.000 0.947 151 D CB 1.269 42.105 40.800 0.059 0.000 1.048 151 D HN 0.633 nan 8.370 nan 0.000 0.512 152 A N 2.799 125.604 122.820 -0.026 0.000 2.239 152 A HA -0.022 4.229 4.320 -0.115 0.000 0.209 152 A C 1.890 179.476 177.584 0.004 0.000 1.171 152 A CA 0.847 52.874 52.037 -0.016 0.000 0.768 152 A CB -0.286 18.675 19.000 -0.065 0.000 0.790 152 A HN 0.497 nan 8.150 nan 0.000 0.478 153 S N -1.566 114.145 115.700 0.018 0.000 2.517 153 S HA 0.043 4.444 4.470 -0.115 0.000 0.214 153 S C 0.645 175.266 174.600 0.035 0.000 0.991 153 S CA -0.174 58.034 58.200 0.015 0.000 0.906 153 S CB -0.630 62.572 63.200 0.004 0.000 0.789 153 S HN 0.643 nan 8.310 nan 0.000 0.513 154 H N 4.014 123.080 119.070 -0.006 0.000 3.094 154 H HA 0.152 4.639 4.556 -0.115 0.000 0.320 154 H C -1.454 173.849 175.328 -0.043 0.000 1.000 154 H CA -0.494 55.549 56.048 -0.008 0.000 1.413 154 H CB 0.884 30.637 29.762 -0.015 0.000 1.405 154 H HN 0.081 nan 8.280 nan 0.000 0.586 155 P HA -0.177 nan 4.420 nan 0.000 0.218 155 P C 0.408 177.706 177.300 -0.003 0.000 1.146 155 P CA 1.290 64.260 63.100 -0.217 0.000 0.813 155 P CB 0.355 31.788 31.700 -0.445 0.000 0.778 156 D N -1.297 119.258 120.400 0.258 0.000 2.355 156 D HA 0.064 4.635 4.640 -0.115 0.000 0.218 156 D C 1.464 177.847 176.300 0.137 0.000 1.004 156 D CA 0.604 54.740 54.000 0.226 0.000 0.880 156 D CB -0.132 40.838 40.800 0.283 0.000 0.911 156 D HN 0.259 nan 8.370 nan 0.000 0.528 157 L N -0.251 121.051 121.223 0.132 0.000 2.966 157 L HA 0.223 4.494 4.340 -0.115 0.000 0.262 157 L C 0.312 177.210 176.870 0.048 0.000 1.165 157 L CA -0.168 54.716 54.840 0.073 0.000 0.978 157 L CB 0.527 42.623 42.059 0.062 0.000 1.337 157 L HN -0.235 nan 8.230 nan 0.000 0.563 158 Q N 0.408 120.232 119.800 0.039 0.000 2.332 158 Q HA 0.275 4.546 4.340 -0.115 0.000 0.263 158 Q C 1.262 177.271 176.000 0.016 0.000 0.979 158 Q CA 0.847 56.660 55.803 0.017 0.000 0.885 158 Q CB 0.965 29.703 28.738 -0.000 0.000 1.218 158 Q HN 0.345 nan 8.270 nan 0.000 0.405 159 G N 2.374 111.182 108.800 0.013 0.000 2.196 159 G HA2 -0.373 3.519 3.960 -0.115 0.000 0.268 159 G HA3 -0.373 3.519 3.960 -0.115 0.000 0.268 159 G C 0.860 175.776 174.900 0.027 0.000 0.975 159 G CA 0.916 46.027 45.100 0.018 0.000 0.648 159 G HN 0.644 nan 8.290 nan 0.000 0.538 160 K N -0.610 119.807 120.400 0.028 0.000 2.137 160 K HA 0.229 4.480 4.320 -0.115 0.000 0.202 160 K C 1.196 177.820 176.600 0.041 0.000 1.052 160 K CA 0.812 57.120 56.287 0.034 0.000 0.961 160 K CB 0.176 32.695 32.500 0.033 0.000 0.741 160 K HN 0.260 nan 8.250 nan 0.000 0.452 161 V N 4.076 124.012 119.914 0.037 0.000 2.364 161 V HA -0.001 4.050 4.120 -0.115 0.000 0.252 161 V C 0.969 177.098 176.094 0.058 0.000 1.075 161 V CA 0.338 62.666 62.300 0.046 0.000 1.033 161 V CB -0.090 31.757 31.823 0.040 0.000 1.116 161 V HN 0.264 nan 8.190 nan 0.000 0.488 162 I N 1.398 122.008 120.570 0.067 0.000 3.883 162 I HA 0.611 4.712 4.170 -0.115 0.000 0.326 162 I C 0.829 177.015 176.117 0.114 0.000 1.283 162 I CA 0.184 61.555 61.300 0.117 0.000 1.161 162 I CB 0.284 38.381 38.000 0.161 0.000 1.012 162 I HN 0.531 nan 8.210 nan 0.000 0.421 163 G N 0.532 109.299 108.800 -0.056 0.000 2.742 163 G HA2 0.436 4.327 3.960 -0.115 0.000 0.296 163 G HA3 0.436 4.327 3.960 -0.115 0.000 0.296 163 G C -2.614 172.270 174.900 -0.027 0.000 1.436 163 G CA -0.424 44.463 45.100 -0.356 0.000 0.928 163 G HN 0.243 nan 8.290 nan 0.000 0.520 164 W N 1.621 122.802 121.300 -0.197 0.000 3.707 164 W HA 0.583 5.174 4.660 -0.115 0.000 0.294 164 W C -2.483 173.810 176.519 -0.378 0.000 1.248 164 W CA -0.791 56.401 57.345 -0.255 0.000 1.217 164 W CB 1.727 31.109 29.460 -0.131 0.000 1.306 164 W HN 0.792 nan 8.180 nan 0.000 0.532 165 V N 5.600 124.483 119.914 -1.719 0.000 2.851 165 V HA 0.369 4.420 4.120 -0.115 0.000 0.307 165 V C -1.787 173.216 176.094 -1.819 0.000 1.129 165 V CA -0.301 60.998 62.300 -1.668 0.000 0.932 165 V CB 2.136 32.822 31.823 -1.895 0.000 1.024 165 V HN 0.520 nan 8.190 nan 0.000 0.426 166 D N 4.787 124.486 120.400 -1.168 0.000 2.454 166 D HA 0.382 4.953 4.640 -0.115 0.000 0.247 166 D C 0.043 176.067 176.300 -0.461 0.000 1.129 166 D CA -0.294 53.306 54.000 -0.667 0.000 0.877 166 D CB 0.961 41.753 40.800 -0.013 0.000 1.082 166 D HN 0.339 nan 8.370 nan 0.000 0.537 167 F N 2.184 122.010 119.950 -0.207 0.000 2.780 167 F HA 0.053 4.511 4.527 -0.115 0.000 0.299 167 F C 1.968 177.772 175.800 0.006 0.000 1.146 167 F CA 0.033 57.993 58.000 -0.068 0.000 1.428 167 F CB 0.070 39.029 39.000 -0.069 0.000 1.115 167 F HN 0.290 nan 8.300 nan 0.000 0.583 168 V N -0.101 119.895 119.914 0.137 0.000 2.341 168 V HA -0.144 3.907 4.120 -0.115 0.000 0.240 168 V C 1.221 177.391 176.094 0.126 0.000 1.035 168 V CA 1.916 64.292 62.300 0.126 0.000 1.033 168 V CB -0.462 31.419 31.823 0.097 0.000 0.678 168 V HN 0.253 nan 8.190 nan 0.000 0.464 169 N N -0.744 118.044 118.700 0.146 0.000 2.181 169 N HA 0.321 4.992 4.740 -0.115 0.000 0.207 169 N C 1.168 176.747 175.510 0.116 0.000 1.182 169 N CA 0.629 53.762 53.050 0.137 0.000 0.893 169 N CB 1.224 39.813 38.487 0.169 0.000 1.032 169 N HN 0.478 nan 8.380 nan 0.000 0.513 170 G N 1.454 110.319 108.800 0.109 0.000 2.168 170 G HA2 -0.337 3.554 3.960 -0.115 0.000 0.257 170 G HA3 -0.337 3.554 3.960 -0.115 0.000 0.257 170 G C -0.141 174.831 174.900 0.120 0.000 0.997 170 G CA 0.160 45.308 45.100 0.080 0.000 0.708 170 G HN 0.238 nan 8.290 nan 0.000 0.520 171 K N 0.046 120.566 120.400 0.201 0.000 2.295 171 K HA 0.380 4.631 4.320 -0.115 0.000 0.270 171 K C 1.635 178.455 176.600 0.366 0.000 1.011 171 K CA 0.635 57.044 56.287 0.204 0.000 0.953 171 K CB 0.553 33.114 32.500 0.102 0.000 0.956 171 K HN 0.330 nan 8.250 nan 0.000 0.477 172 T N -2.415 112.267 114.554 0.214 0.000 3.054 172 T HA 0.059 4.340 4.350 -0.115 0.000 0.255 172 T C 0.565 175.337 174.700 0.120 0.000 1.035 172 T CA -0.170 62.079 62.100 0.248 0.000 0.941 172 T CB 0.348 69.299 68.868 0.139 0.000 1.026 172 T HN 0.321 nan 8.240 nan 0.000 0.533 173 T N 3.936 118.424 114.554 -0.110 0.000 2.829 173 T HA 0.532 4.813 4.350 -0.115 0.000 0.280 173 T C -2.844 171.284 174.700 -0.952 0.000 0.999 173 T CA -1.483 60.380 62.100 -0.395 0.000 0.983 173 T CB 1.775 70.511 68.868 -0.220 0.000 0.968 173 T HN -0.043 nan 8.240 nan 0.000 0.446 174 P HA 0.225 nan 4.420 nan 0.000 0.266 174 P C -1.213 175.644 177.300 -0.738 0.000 1.195 174 P CA 0.138 62.132 63.100 -1.842 0.000 0.768 174 P CB 0.088 31.261 31.700 -0.878 0.000 0.838 175 Y N -0.951 118.877 120.300 -0.785 0.000 2.725 175 Y HA 0.736 5.217 4.550 -0.114 0.000 0.333 175 Y C -1.718 174.163 175.900 -0.032 0.000 1.242 175 Y CA -1.270 56.676 58.100 -0.256 0.000 1.059 175 Y CB 1.285 39.656 38.460 -0.149 0.000 1.306 175 Y HN 0.142 nan 8.280 nan 0.000 0.454 176 D N 1.006 121.384 120.400 -0.036 0.000 2.602 176 D HA 0.184 4.755 4.640 -0.115 0.000 0.245 176 D C -1.131 175.209 176.300 0.066 0.000 1.325 176 D CA -0.586 53.370 54.000 -0.073 0.000 0.952 176 D CB 1.298 42.091 40.800 -0.011 0.000 1.317 176 D HN 0.717 nan 8.370 nan 0.000 0.577 177 D N 2.145 122.594 120.400 0.080 0.000 2.388 177 D HA 0.044 4.615 4.640 -0.115 0.000 0.221 177 D C 0.492 176.840 176.300 0.080 0.000 1.133 177 D CA -0.075 54.012 54.000 0.145 0.000 0.831 177 D CB 0.213 41.157 40.800 0.239 0.000 0.962 177 D HN 0.336 nan 8.370 nan 0.000 0.502 178 N N -0.016 118.717 118.700 0.055 0.000 2.559 178 N HA 0.049 4.720 4.740 -0.115 0.000 0.247 178 N C 1.374 176.915 175.510 0.052 0.000 1.063 178 N CA 1.395 54.472 53.050 0.046 0.000 0.876 178 N CB 1.013 39.522 38.487 0.037 0.000 1.608 178 N HN 0.254 nan 8.380 nan 0.000 0.467 179 G N 0.647 109.484 108.800 0.061 0.000 2.391 179 G HA2 -0.246 3.645 3.960 -0.115 0.000 0.204 179 G HA3 -0.246 3.645 3.960 -0.115 0.000 0.204 179 G C 0.897 175.847 174.900 0.084 0.000 1.012 179 G CA 0.452 45.588 45.100 0.059 0.000 0.651 179 G HN 0.518 nan 8.290 nan 0.000 0.494 180 H N 1.338 120.403 119.070 -0.009 0.000 2.321 180 H HA -0.071 4.416 4.556 -0.115 0.000 0.300 180 H C 2.722 178.072 175.328 0.036 0.000 1.087 180 H CA 2.571 58.616 56.048 -0.004 0.000 1.319 180 H CB -0.445 29.302 29.762 -0.024 0.000 1.379 180 H HN 0.450 nan 8.280 nan 0.000 0.501 181 G N -1.048 107.821 108.800 0.116 0.000 2.448 181 G HA2 -0.172 3.719 3.960 -0.115 0.000 0.218 181 G HA3 -0.172 3.719 3.960 -0.115 0.000 0.218 181 G C 1.717 176.626 174.900 0.014 0.000 1.135 181 G CA 0.962 46.094 45.100 0.055 0.000 0.784 181 G HN 0.374 nan 8.290 nan 0.000 0.543 182 T N -0.662 113.906 114.554 0.023 0.000 2.851 182 T HA -0.026 4.256 4.350 -0.115 0.000 0.262 182 T C 1.957 176.644 174.700 -0.021 0.000 1.043 182 T CA 0.838 62.935 62.100 -0.005 0.000 1.140 182 T CB -0.339 68.526 68.868 -0.005 0.000 0.872 182 T HN 0.375 nan 8.240 nan 0.000 0.446 183 H N 0.817 119.824 119.070 -0.105 0.000 2.267 183 H HA -0.087 4.400 4.556 -0.115 0.000 0.297 183 H C 2.296 177.557 175.328 -0.112 0.000 1.080 183 H CA 1.801 57.782 56.048 -0.111 0.000 1.278 183 H CB -0.334 29.355 29.762 -0.122 0.000 1.365 183 H HN 0.098 nan 8.280 nan 0.000 0.489 184 V N 1.380 121.262 119.914 -0.054 0.000 2.278 184 V HA -0.350 3.701 4.120 -0.115 0.000 0.251 184 V C 3.024 179.083 176.094 -0.057 0.000 1.062 184 V CA 1.975 64.223 62.300 -0.086 0.000 1.038 184 V CB -1.267 30.482 31.823 -0.123 0.000 0.646 184 V HN 0.609 nan 8.190 nan 0.000 0.447 185 A N 0.433 123.227 122.820 -0.042 0.000 1.933 185 A HA -0.210 4.041 4.320 -0.115 0.000 0.218 185 A C 2.507 180.069 177.584 -0.037 0.000 1.175 185 A CA 2.366 54.388 52.037 -0.024 0.000 0.628 185 A CB -0.670 18.324 19.000 -0.009 0.000 0.814 185 A HN 0.729 nan 8.150 nan 0.000 0.444 186 S N -0.315 115.339 115.700 -0.076 0.000 2.414 186 S HA 0.004 4.405 4.470 -0.115 0.000 0.227 186 S C 1.804 176.373 174.600 -0.050 0.000 1.022 186 S CA 1.036 59.193 58.200 -0.072 0.000 0.958 186 S CB -0.646 62.475 63.200 -0.131 0.000 0.797 186 S HN 0.464 nan 8.310 nan 0.000 0.493 187 I N 2.034 122.552 120.570 -0.087 0.000 2.394 187 I HA -0.102 3.999 4.170 -0.115 0.000 0.251 187 I C 2.950 179.072 176.117 0.008 0.000 1.136 187 I CA 1.113 62.393 61.300 -0.034 0.000 1.425 187 I CB -0.469 37.509 38.000 -0.036 0.000 1.079 187 I HN 0.449 nan 8.210 nan 0.000 0.425 188 A N 0.216 123.035 122.820 -0.002 0.000 1.898 188 A HA 0.225 4.476 4.320 -0.115 0.000 0.214 188 A C 2.027 179.613 177.584 0.003 0.000 1.183 188 A CA 1.602 53.641 52.037 0.004 0.000 0.622 188 A CB -0.250 18.755 19.000 0.008 0.000 0.824 188 A HN 0.411 nan 8.150 nan 0.000 0.444 189 A N -1.427 121.397 122.820 0.007 0.000 2.716 189 A HA 0.520 4.771 4.320 -0.115 0.000 0.252 189 A C 1.042 178.642 177.584 0.026 0.000 1.144 189 A CA 0.551 52.597 52.037 0.014 0.000 0.995 189 A CB -0.643 18.365 19.000 0.014 0.000 1.252 189 A HN 0.942 nan 8.150 nan 0.000 0.593 190 G N 0.308 109.126 108.800 0.030 0.000 2.484 190 G HA2 0.314 4.205 3.960 -0.115 0.000 0.235 190 G HA3 0.314 4.205 3.960 -0.115 0.000 0.235 190 G C 1.052 175.995 174.900 0.072 0.000 1.282 190 G CA 0.732 45.864 45.100 0.054 0.000 0.857 190 G HN 0.655 nan 8.290 nan 0.000 0.571 191 T N -1.330 113.273 114.554 0.082 0.000 3.067 191 T HA 0.240 4.521 4.350 -0.115 0.000 0.261 191 T C 2.002 176.756 174.700 0.090 0.000 1.110 191 T CA 1.006 63.148 62.100 0.071 0.000 1.113 191 T CB -0.027 68.874 68.868 0.056 0.000 0.917 191 T HN 2.052 nan 8.240 nan 0.000 0.499 192 G N 1.162 110.051 108.800 0.149 0.000 2.179 192 G HA2 -0.203 3.689 3.960 -0.115 0.000 0.257 192 G HA3 -0.203 3.689 3.960 -0.115 0.000 0.257 192 G C 1.149 176.144 174.900 0.159 0.000 1.010 192 G CA 0.376 45.592 45.100 0.193 0.000 0.736 192 G HN 1.069 nan 8.290 nan 0.000 0.513 193 A N -0.020 122.870 122.820 0.117 0.000 1.927 193 A HA 0.197 4.448 4.320 -0.115 0.000 0.220 193 A C 2.719 180.327 177.584 0.040 0.000 1.185 193 A CA 2.502 54.568 52.037 0.048 0.000 0.639 193 A CB -0.680 18.322 19.000 0.004 0.000 0.820 193 A HN 1.894 nan 8.150 nan 0.000 0.451 194 A N -0.524 122.351 122.820 0.091 0.000 2.235 194 A HA 0.258 4.509 4.320 -0.115 0.000 0.208 194 A C 1.584 179.345 177.584 0.294 0.000 1.172 194 A CA 1.354 53.423 52.037 0.053 0.000 0.786 194 A CB -0.432 18.410 19.000 -0.263 0.000 0.804 194 A HN 1.005 nan 8.150 nan 0.000 0.479 195 S N -1.965 113.878 115.700 0.238 0.000 2.952 195 S HA 0.215 4.616 4.470 -0.115 0.000 0.251 195 S C 0.189 174.760 174.600 -0.048 0.000 1.021 195 S CA -0.110 58.124 58.200 0.056 0.000 1.067 195 S CB -0.753 62.333 63.200 -0.191 0.000 1.002 195 S HN 0.401 nan 8.310 nan 0.000 0.574 196 N N 1.722 120.423 118.700 0.001 0.000 2.699 196 N HA -0.177 4.494 4.740 -0.115 0.000 0.256 196 N C 1.011 176.492 175.510 -0.049 0.000 0.993 196 N CA 1.363 54.401 53.050 -0.021 0.000 0.759 196 N CB -1.308 37.163 38.487 -0.026 0.000 0.906 196 N HN 1.095 nan 8.380 nan 0.000 0.541 197 G N -0.999 107.778 108.800 -0.038 0.000 2.213 197 G HA2 -0.404 3.487 3.960 -0.115 0.000 0.236 197 G HA3 -0.404 3.487 3.960 -0.115 0.000 0.236 197 G C 0.875 175.704 174.900 -0.118 0.000 0.991 197 G CA 0.878 45.952 45.100 -0.043 0.000 0.629 197 G HN 0.632 nan 8.290 nan 0.000 0.517 198 K N -0.189 120.052 120.400 -0.264 0.000 2.097 198 K HA 0.053 4.304 4.320 -0.115 0.000 0.205 198 K C 1.086 177.351 176.600 -0.558 0.000 1.050 198 K CA 1.521 57.517 56.287 -0.484 0.000 0.938 198 K CB -0.178 31.866 32.500 -0.759 0.000 0.718 198 K HN 0.441 nan 8.250 nan 0.000 0.442 199 Y N 2.292 122.500 120.300 -0.153 0.000 2.833 199 Y HA 0.212 4.693 4.550 -0.115 0.000 0.339 199 Y C -0.485 175.411 175.900 -0.007 0.000 1.032 199 Y CA -1.070 56.944 58.100 -0.144 0.000 1.450 199 Y CB -0.384 37.839 38.460 -0.395 0.000 1.296 199 Y HN -0.014 nan 8.280 nan 0.000 0.535 200 K N -0.468 119.989 120.400 0.096 0.000 2.276 200 K HA 0.481 4.732 4.320 -0.115 0.000 0.259 200 K C 0.741 177.401 176.600 0.100 0.000 1.001 200 K CA -0.156 56.191 56.287 0.102 0.000 0.927 200 K CB 0.784 33.323 32.500 0.064 0.000 0.969 200 K HN 0.306 nan 8.250 nan 0.000 0.490 201 G N 0.746 109.592 108.800 0.078 0.000 2.535 201 G HA2 0.148 4.039 3.960 -0.115 0.000 0.282 201 G HA3 0.148 4.039 3.960 -0.115 0.000 0.282 201 G C 0.673 175.600 174.900 0.044 0.000 1.350 201 G CA -0.848 44.286 45.100 0.056 0.000 1.039 201 G HN 0.590 nan 8.290 nan 0.000 0.509 202 M N -0.047 119.556 119.600 0.005 0.000 2.419 202 M HA 0.159 4.570 4.480 -0.115 0.000 0.264 202 M C 1.430 177.719 176.300 -0.019 0.000 1.082 202 M CA 0.423 55.702 55.300 -0.035 0.000 1.119 202 M CB -0.396 32.099 32.600 -0.175 0.000 1.398 202 M HN 0.478 nan 8.290 nan 0.000 0.453 203 A N 0.438 123.253 122.820 -0.009 0.000 3.105 203 A HA 0.515 4.766 4.320 -0.115 0.000 0.336 203 A C -1.904 175.687 177.584 0.011 0.000 1.042 203 A CA -1.024 51.010 52.037 -0.006 0.000 0.851 203 A CB 0.070 19.057 19.000 -0.021 0.000 1.068 203 A HN 0.079 nan 8.150 nan 0.000 0.477 204 P HA -0.089 nan 4.420 nan 0.000 0.222 204 P C 1.493 178.808 177.300 0.024 0.000 1.147 204 P CA 1.846 64.964 63.100 0.030 0.000 0.790 204 P CB 0.307 32.029 31.700 0.037 0.000 0.780 205 G N -1.123 107.687 108.800 0.018 0.000 2.985 205 G HA2 0.264 4.155 3.960 -0.115 0.000 0.209 205 G HA3 0.264 4.155 3.960 -0.115 0.000 0.209 205 G C 0.538 175.445 174.900 0.012 0.000 1.165 205 G CA 0.207 45.316 45.100 0.014 0.000 0.776 205 G HN 0.392 nan 8.290 nan 0.000 0.541 206 A N 0.526 123.353 122.820 0.010 0.000 2.351 206 A HA 0.615 4.866 4.320 -0.115 0.000 0.257 206 A C 0.389 177.984 177.584 0.019 0.000 1.087 206 A CA -0.329 51.713 52.037 0.009 0.000 0.798 206 A CB 0.794 19.796 19.000 0.002 0.000 1.033 206 A HN 0.111 nan 8.150 nan 0.000 0.488 207 K N 0.225 120.641 120.400 0.025 0.000 2.098 207 K HA 0.668 4.920 4.320 -0.115 0.000 0.244 207 K C -0.690 175.933 176.600 0.037 0.000 1.014 207 K CA -0.195 56.115 56.287 0.037 0.000 0.917 207 K CB 0.778 33.309 32.500 0.052 0.000 1.072 207 K HN 0.609 nan 8.250 nan 0.000 0.477 208 L N 0.165 121.413 121.223 0.041 0.000 2.388 208 L HA 0.485 4.756 4.340 -0.115 0.000 0.264 208 L C -0.794 176.095 176.870 0.031 0.000 0.998 208 L CA -1.210 53.652 54.840 0.037 0.000 0.817 208 L CB 2.278 44.358 42.059 0.036 0.000 1.338 208 L HN 0.097 nan 8.230 nan 0.000 0.414 209 V N 0.789 120.717 119.914 0.023 0.000 2.487 209 V HA 0.581 4.632 4.120 -0.115 0.000 0.298 209 V C 0.248 176.335 176.094 -0.011 0.000 1.028 209 V CA -0.482 61.809 62.300 -0.014 0.000 0.860 209 V CB 1.915 33.730 31.823 -0.013 0.000 0.991 209 V HN 0.845 nan 8.190 nan 0.000 0.427 210 G N 5.333 114.147 108.800 0.025 0.000 2.320 210 G HA2 0.621 4.512 3.960 -0.115 0.000 0.300 210 G HA3 0.621 4.512 3.960 -0.115 0.000 0.300 210 G C -0.621 173.990 174.900 -0.482 0.000 1.126 210 G CA -0.267 44.840 45.100 0.011 0.000 0.896 210 G HN 0.644 nan 8.290 nan 0.000 0.436 211 I N 2.411 122.707 120.570 -0.458 0.000 2.464 211 I HA 0.225 4.326 4.170 -0.115 0.000 0.277 211 I C 0.226 176.059 176.117 -0.473 0.000 1.040 211 I CA -0.613 60.313 61.300 -0.623 0.000 1.153 211 I CB 1.574 39.346 38.000 -0.380 0.000 1.274 211 I HN 0.356 nan 8.210 nan 0.000 0.469 212 K N 5.877 125.869 120.400 -0.681 0.000 2.273 212 K HA 0.304 4.556 4.320 -0.115 0.000 0.287 212 K C 0.613 177.101 176.600 -0.187 0.000 1.089 212 K CA -0.211 55.841 56.287 -0.392 0.000 0.909 212 K CB 0.828 33.078 32.500 -0.418 0.000 1.123 212 K HN 0.578 nan 8.250 nan 0.000 0.473 213 V N 1.725 121.595 119.914 -0.074 0.000 3.432 213 V HA 0.311 4.362 4.120 -0.115 0.000 0.298 213 V C -0.431 175.669 176.094 0.009 0.000 1.464 213 V CA -0.452 61.858 62.300 0.017 0.000 1.046 213 V CB 0.170 32.002 31.823 0.016 0.000 0.887 213 V HN 0.397 nan 8.190 nan 0.000 0.441 214 L N 3.293 124.508 121.223 -0.014 0.000 2.346 214 L HA 0.631 4.902 4.340 -0.115 0.000 0.274 214 L C 0.116 176.984 176.870 -0.003 0.000 1.007 214 L CA -0.463 54.371 54.840 -0.011 0.000 0.818 214 L CB 1.798 43.840 42.059 -0.028 0.000 1.284 214 L HN 0.480 nan 8.230 nan 0.000 0.424 215 N N 1.016 119.722 118.700 0.010 0.000 2.381 215 N HA 0.193 4.864 4.740 -0.115 0.000 0.289 215 N C 1.070 176.595 175.510 0.026 0.000 1.288 215 N CA 0.113 53.182 53.050 0.032 0.000 0.960 215 N CB -0.169 38.342 38.487 0.040 0.000 1.116 215 N HN 0.565 nan 8.380 nan 0.000 0.557 216 G N -1.723 107.105 108.800 0.048 0.000 2.471 216 G HA2 -0.180 3.711 3.960 -0.115 0.000 0.219 216 G HA3 -0.180 3.711 3.960 -0.115 0.000 0.219 216 G C 0.962 175.875 174.900 0.021 0.000 1.125 216 G CA 0.306 45.435 45.100 0.048 0.000 0.775 216 G HN 0.497 nan 8.290 nan 0.000 0.548 217 Q N -0.167 119.639 119.800 0.010 0.000 2.403 217 Q HA 0.136 4.408 4.340 -0.115 0.000 0.203 217 Q C 1.723 177.701 176.000 -0.035 0.000 0.932 217 Q CA 0.627 56.425 55.803 -0.008 0.000 0.945 217 Q CB 0.389 29.125 28.738 -0.004 0.000 1.045 217 Q HN 0.535 nan 8.270 nan 0.000 0.511 218 G N 0.837 109.610 108.800 -0.045 0.000 2.136 218 G HA2 -0.216 3.675 3.960 -0.115 0.000 0.242 218 G HA3 -0.216 3.675 3.960 -0.115 0.000 0.242 218 G C 0.047 174.896 174.900 -0.085 0.000 0.989 218 G CA 0.429 45.470 45.100 -0.098 0.000 0.682 218 G HN 0.262 nan 8.290 nan 0.000 0.522 219 S N -0.699 114.977 115.700 -0.041 0.000 2.578 219 S HA 0.903 5.304 4.470 -0.115 0.000 0.301 219 S C 0.423 175.019 174.600 -0.008 0.000 1.091 219 S CA 0.084 58.270 58.200 -0.023 0.000 1.032 219 S CB 2.120 65.316 63.200 -0.007 0.000 1.064 219 S HN 1.617 nan 8.310 nan 0.000 0.508 220 G N 0.746 109.544 108.800 -0.003 0.000 2.646 220 G HA2 0.536 4.428 3.960 -0.115 0.000 0.291 220 G HA3 0.536 4.428 3.960 -0.115 0.000 0.291 220 G C -1.075 173.822 174.900 -0.005 0.000 1.445 220 G CA -0.733 44.369 45.100 0.004 0.000 0.814 220 G HN 0.776 nan 8.290 nan 0.000 0.495 221 S N 0.584 116.281 115.700 -0.004 0.000 2.562 221 S HA 0.407 4.808 4.470 -0.115 0.000 0.275 221 S C 1.598 176.149 174.600 -0.081 0.000 1.281 221 S CA -0.780 57.398 58.200 -0.037 0.000 1.045 221 S CB 1.225 64.426 63.200 0.000 0.000 0.962 221 S HN 0.437 nan 8.310 nan 0.000 0.503 222 I N 2.568 123.013 120.570 -0.208 0.000 2.147 222 I HA -0.284 3.817 4.170 -0.115 0.000 0.245 222 I C 2.923 178.980 176.117 -0.100 0.000 1.059 222 I CA 2.348 63.503 61.300 -0.241 0.000 1.320 222 I CB -2.214 35.503 38.000 -0.472 0.000 1.021 222 I HN 0.977 nan 8.210 nan 0.000 0.415 223 S N 0.432 116.132 115.700 0.001 0.000 2.370 223 S HA -0.224 4.177 4.470 -0.115 0.000 0.226 223 S C 1.689 176.371 174.600 0.136 0.000 1.033 223 S CA 1.603 59.916 58.200 0.187 0.000 1.011 223 S CB -0.501 62.877 63.200 0.298 0.000 0.852 223 S HN 0.384 nan 8.310 nan 0.000 0.457 224 D N 1.704 122.162 120.400 0.098 0.000 2.117 224 D HA 0.081 4.653 4.640 -0.115 0.000 0.198 224 D C 1.913 178.140 176.300 -0.121 0.000 0.982 224 D CA 1.039 55.038 54.000 -0.002 0.000 0.828 224 D CB -0.411 40.434 40.800 0.075 0.000 0.967 224 D HN 0.483 nan 8.370 nan 0.000 0.464 225 I N 0.623 121.146 120.570 -0.078 0.000 2.226 225 I HA -0.217 3.884 4.170 -0.115 0.000 0.245 225 I C 2.289 178.329 176.117 -0.127 0.000 1.100 225 I CA 0.714 61.965 61.300 -0.081 0.000 1.374 225 I CB -0.147 37.816 38.000 -0.062 0.000 1.057 225 I HN -0.024 nan 8.210 nan 0.000 0.413 226 I N 0.474 120.930 120.570 -0.190 0.000 2.286 226 I HA -0.306 3.795 4.170 -0.115 0.000 0.248 226 I C 2.387 178.312 176.117 -0.319 0.000 1.115 226 I CA 1.435 62.543 61.300 -0.320 0.000 1.392 226 I CB -0.613 37.041 38.000 -0.576 0.000 1.065 226 I HN 0.375 nan 8.210 nan 0.000 0.418 227 N N 1.084 119.588 118.700 -0.327 0.000 2.188 227 N HA -0.133 4.538 4.740 -0.115 0.000 0.184 227 N C 1.987 177.327 175.510 -0.284 0.000 1.018 227 N CA 1.281 54.058 53.050 -0.456 0.000 0.858 227 N CB -0.013 37.692 38.487 -1.303 0.000 0.989 227 N HN 0.370 nan 8.380 nan 0.000 0.426 228 G N 0.804 109.498 108.800 -0.177 0.000 2.418 228 G HA2 -0.165 3.726 3.960 -0.115 0.000 0.217 228 G HA3 -0.165 3.726 3.960 -0.115 0.000 0.217 228 G C 1.654 176.640 174.900 0.143 0.000 1.158 228 G CA 0.638 45.793 45.100 0.092 0.000 0.771 228 G HN 0.187 nan 8.290 nan 0.000 0.545 229 V N 1.137 121.077 119.914 0.042 0.000 2.295 229 V HA -0.180 3.871 4.120 -0.115 0.000 0.246 229 V C 2.555 178.708 176.094 0.099 0.000 1.049 229 V CA 2.212 64.548 62.300 0.061 0.000 1.024 229 V CB -0.438 31.382 31.823 -0.006 0.000 0.648 229 V HN 0.311 nan 8.190 nan 0.000 0.447 230 D N -1.159 119.283 120.400 0.070 0.000 2.106 230 D HA -0.263 4.308 4.640 -0.115 0.000 0.191 230 D C 1.832 178.257 176.300 0.208 0.000 0.997 230 D CA 1.744 55.820 54.000 0.127 0.000 0.834 230 D CB -0.281 40.608 40.800 0.149 0.000 0.956 230 D HN 0.562 nan 8.370 nan 0.000 0.448 231 W N 1.321 122.675 121.300 0.089 0.000 2.318 231 W HA -0.245 4.346 4.660 -0.115 0.000 0.313 231 W C 2.385 178.966 176.519 0.103 0.000 1.221 231 W CA 2.810 60.243 57.345 0.146 0.000 1.266 231 W CB -0.515 29.104 29.460 0.266 0.000 1.150 231 W HN 0.047 nan 8.180 nan 0.000 0.496 232 A N -0.330 122.765 122.820 0.458 0.000 1.865 232 A HA -0.234 4.017 4.320 -0.115 0.000 0.217 232 A C 1.994 179.603 177.584 0.041 0.000 1.191 232 A CA 2.639 54.837 52.037 0.269 0.000 0.623 232 A CB -1.337 17.815 19.000 0.252 0.000 0.826 232 A HN 0.195 nan 8.150 nan 0.000 0.444 233 V N 0.040 119.980 119.914 0.044 0.000 2.287 233 V HA -0.280 3.771 4.120 -0.115 0.000 0.248 233 V C 2.728 178.773 176.094 -0.082 0.000 1.053 233 V CA 2.082 64.376 62.300 -0.010 0.000 1.027 233 V CB -0.839 30.994 31.823 0.017 0.000 0.646 233 V HN 0.539 nan 8.190 nan 0.000 0.447 234 Q N 0.141 119.871 119.800 -0.115 0.000 2.135 234 Q HA -0.126 4.146 4.340 -0.115 0.000 0.204 234 Q C 1.682 177.517 176.000 -0.276 0.000 0.981 234 Q CA 1.250 56.929 55.803 -0.206 0.000 0.856 234 Q CB -0.468 28.140 28.738 -0.217 0.000 0.902 234 Q HN 0.655 nan 8.270 nan 0.000 0.425 235 N N 0.476 118.953 118.700 -0.371 0.000 2.238 235 N HA -0.003 4.668 4.740 -0.115 0.000 0.222 235 N C 1.319 176.723 175.510 -0.178 0.000 1.133 235 N CA 0.014 52.825 53.050 -0.398 0.000 0.854 235 N CB 0.521 38.522 38.487 -0.811 0.000 1.041 235 N HN 0.379 nan 8.380 nan 0.000 0.510 236 K N 0.682 121.007 120.400 -0.124 0.000 2.097 236 K HA -0.095 4.156 4.320 -0.115 0.000 0.206 236 K C 0.674 177.242 176.600 -0.054 0.000 1.049 236 K CA 1.302 57.560 56.287 -0.049 0.000 0.933 236 K CB 0.092 32.564 32.500 -0.046 0.000 0.717 236 K HN -0.185 nan 8.250 nan 0.000 0.442 237 D N 1.421 121.762 120.400 -0.098 0.000 2.097 237 D HA -0.151 4.420 4.640 -0.115 0.000 0.197 237 D C 1.826 178.044 176.300 -0.137 0.000 0.984 237 D CA 1.176 55.115 54.000 -0.102 0.000 0.826 237 D CB -0.188 40.548 40.800 -0.108 0.000 0.973 237 D HN 0.333 nan 8.370 nan 0.000 0.460 238 K N -0.274 119.989 120.400 -0.229 0.000 2.074 238 K HA -0.199 4.052 4.320 -0.115 0.000 0.209 238 K C 1.125 177.462 176.600 -0.437 0.000 1.048 238 K CA 1.343 57.390 56.287 -0.400 0.000 0.926 238 K CB -0.063 32.062 32.500 -0.625 0.000 0.713 238 K HN 0.218 nan 8.250 nan 0.000 0.444 239 Y N -0.973 119.290 120.300 -0.061 0.000 2.481 239 Y HA 0.276 4.757 4.550 -0.115 0.000 0.247 239 Y C 0.934 176.828 175.900 -0.010 0.000 1.151 239 Y CA 0.100 58.193 58.100 -0.013 0.000 1.238 239 Y CB 1.146 39.621 38.460 0.025 0.000 1.179 239 Y HN 0.264 nan 8.280 nan 0.000 0.524 240 G N 1.662 110.504 108.800 0.071 0.000 2.246 240 G HA2 -0.301 3.590 3.960 -0.115 0.000 0.273 240 G HA3 -0.301 3.590 3.960 -0.115 0.000 0.273 240 G C -0.013 174.914 174.900 0.045 0.000 1.055 240 G CA 0.034 45.154 45.100 0.034 0.000 0.851 240 G HN 0.363 nan 8.290 nan 0.000 0.500 241 I N -0.255 120.352 120.570 0.062 0.000 2.533 241 I HA 0.180 4.282 4.170 -0.115 0.000 0.284 241 I C 1.202 177.324 176.117 0.008 0.000 1.109 241 I CA -0.013 61.320 61.300 0.054 0.000 1.412 241 I CB 0.876 38.924 38.000 0.080 0.000 1.396 241 I HN -0.029 nan 8.210 nan 0.000 0.543 242 K N 4.912 125.308 120.400 -0.007 0.000 2.450 242 K HA 0.321 4.572 4.320 -0.115 0.000 0.206 242 K C -0.386 176.184 176.600 -0.050 0.000 1.148 242 K CA 0.347 56.609 56.287 -0.042 0.000 1.014 242 K CB 1.290 33.758 32.500 -0.053 0.000 0.966 242 K HN 0.392 nan 8.250 nan 0.000 0.566 243 V N 3.039 122.943 119.914 -0.016 0.000 2.686 243 V HA 0.485 4.536 4.120 -0.115 0.000 0.306 243 V C -0.445 175.666 176.094 0.028 0.000 1.065 243 V CA -1.181 61.116 62.300 -0.005 0.000 0.894 243 V CB 2.292 34.114 31.823 -0.001 0.000 1.004 243 V HN 0.130 nan 8.190 nan 0.000 0.424 244 I N 0.662 121.261 120.570 0.047 0.000 2.569 244 I HA 0.677 4.778 4.170 -0.115 0.000 0.296 244 I C -0.634 175.526 176.117 0.072 0.000 1.028 244 I CA -0.538 60.801 61.300 0.065 0.000 1.082 244 I CB 2.207 40.254 38.000 0.078 0.000 1.264 244 I HN 0.577 nan 8.210 nan 0.000 0.429 245 N N 5.656 124.393 118.700 0.062 0.000 2.443 245 N HA 0.442 5.113 4.740 -0.115 0.000 0.269 245 N C -1.746 173.800 175.510 0.060 0.000 0.985 245 N CA -0.427 52.660 53.050 0.061 0.000 0.921 245 N CB 1.816 40.333 38.487 0.049 0.000 1.195 245 N HN 0.607 nan 8.380 nan 0.000 0.492 246 L N 2.675 123.938 121.223 0.066 0.000 2.356 246 L HA 0.280 4.551 4.340 -0.115 0.000 0.264 246 L C 0.488 177.402 176.870 0.074 0.000 1.029 246 L CA -0.176 54.702 54.840 0.063 0.000 0.897 246 L CB 1.252 43.344 42.059 0.054 0.000 1.256 246 L HN 0.404 nan 8.230 nan 0.000 0.444 247 S N 4.528 120.284 115.700 0.095 0.000 3.812 247 S HA 0.601 5.002 4.470 -0.115 0.000 0.195 247 S C -0.344 174.350 174.600 0.157 0.000 1.460 247 S CA -0.396 57.881 58.200 0.129 0.000 1.052 247 S CB -0.708 62.576 63.200 0.139 0.000 1.385 247 S HN 0.420 nan 8.310 nan 0.000 0.490 248 L N -2.317 118.958 121.223 0.086 0.000 2.794 248 L HA 1.016 5.287 4.340 -0.115 0.000 0.261 248 L C -0.515 176.379 176.870 0.041 0.000 0.989 248 L CA -0.605 54.263 54.840 0.047 0.000 0.900 248 L CB 0.797 42.875 42.059 0.032 0.000 1.473 248 L HN 0.220 nan 8.230 nan 0.000 0.414 249 G N -0.235 108.587 108.800 0.036 0.000 2.313 249 G HA2 0.609 4.500 3.960 -0.115 0.000 0.296 249 G HA3 0.609 4.500 3.960 -0.115 0.000 0.296 249 G C -1.536 173.404 174.900 0.066 0.000 1.356 249 G CA -0.129 45.004 45.100 0.054 0.000 0.833 249 G HN 1.478 nan 8.290 nan 0.000 0.552 250 S N -1.527 114.229 115.700 0.092 0.000 2.689 250 S HA 0.804 5.205 4.470 -0.115 0.000 0.306 250 S C 0.309 174.926 174.600 0.029 0.000 1.104 250 S CA 0.084 58.322 58.200 0.063 0.000 0.973 250 S CB 2.107 65.353 63.200 0.077 0.000 1.121 250 S HN 0.930 nan 8.310 nan 0.000 0.523 251 S N -0.171 115.532 115.700 0.004 0.000 2.629 251 S HA 0.236 4.637 4.470 -0.115 0.000 0.236 251 S C 0.365 174.958 174.600 -0.012 0.000 1.010 251 S CA -0.374 57.827 58.200 0.001 0.000 0.981 251 S CB -0.137 63.068 63.200 0.008 0.000 0.919 251 S HN 0.748 nan 8.310 nan 0.000 0.514 252 Q N 2.704 122.480 119.800 -0.040 0.000 2.264 252 Q HA 0.026 4.297 4.340 -0.115 0.000 0.296 252 Q C 0.029 176.010 176.000 -0.032 0.000 1.103 252 Q CA 0.201 55.971 55.803 -0.055 0.000 0.967 252 Q CB 0.280 28.947 28.738 -0.117 0.000 1.090 252 Q HN 0.270 nan 8.270 nan 0.000 0.379 253 S N 3.115 118.809 115.700 -0.009 0.000 2.596 253 S HA 0.019 4.420 4.470 -0.115 0.000 0.298 253 S C -0.317 174.286 174.600 0.006 0.000 1.255 253 S CA 0.140 58.355 58.200 0.024 0.000 1.083 253 S CB 0.446 63.686 63.200 0.068 0.000 0.837 253 S HN 0.597 nan 8.310 nan 0.000 0.499 254 S N 2.336 118.042 115.700 0.011 0.000 2.568 254 S HA 0.461 4.862 4.470 -0.115 0.000 0.302 254 S C 0.162 174.763 174.600 0.002 0.000 1.082 254 S CA -0.601 57.599 58.200 -0.001 0.000 1.009 254 S CB 1.293 64.495 63.200 0.004 0.000 1.069 254 S HN 0.868 nan 8.310 nan 0.000 0.500 255 D N 1.349 121.742 120.400 -0.012 0.000 2.363 255 D HA 0.209 4.780 4.640 -0.115 0.000 0.214 255 D C 1.161 177.453 176.300 -0.012 0.000 1.093 255 D CA 0.530 54.525 54.000 -0.008 0.000 0.837 255 D CB -0.437 40.353 40.800 -0.016 0.000 0.948 255 D HN 1.028 nan 8.370 nan 0.000 0.507 256 G N 0.559 109.352 108.800 -0.011 0.000 2.160 256 G HA2 -0.306 3.585 3.960 -0.115 0.000 0.251 256 G HA3 -0.306 3.585 3.960 -0.115 0.000 0.251 256 G C 0.855 175.755 174.900 0.001 0.000 1.008 256 G CA 0.916 46.013 45.100 -0.005 0.000 0.724 256 G HN 0.674 nan 8.290 nan 0.000 0.514 257 T N -1.892 112.652 114.554 -0.017 0.000 3.044 257 T HA 0.322 4.603 4.350 -0.115 0.000 0.260 257 T C 0.810 175.511 174.700 0.002 0.000 1.019 257 T CA 0.670 62.765 62.100 -0.008 0.000 0.921 257 T CB 0.395 69.226 68.868 -0.062 0.000 1.053 257 T HN 0.650 nan 8.240 nan 0.000 0.533 258 D N 1.685 122.086 120.400 0.002 0.000 2.363 258 D HA 0.083 4.654 4.640 -0.115 0.000 0.240 258 D C 0.707 177.148 176.300 0.234 0.000 1.236 258 D CA -0.324 53.736 54.000 0.100 0.000 0.927 258 D CB 1.058 41.917 40.800 0.099 0.000 1.150 258 D HN 0.078 nan 8.370 nan 0.000 0.458 259 S N -0.267 115.615 115.700 0.302 0.000 2.383 259 S HA -0.178 4.223 4.470 -0.115 0.000 0.229 259 S C 1.658 176.271 174.600 0.023 0.000 1.030 259 S CA 0.676 58.968 58.200 0.153 0.000 1.002 259 S CB -0.332 62.922 63.200 0.090 0.000 0.829 259 S HN 0.518 nan 8.310 nan 0.000 0.467 260 L N 1.742 122.974 121.223 0.014 0.000 2.072 260 L HA 0.059 4.330 4.340 -0.115 0.000 0.205 260 L C 2.187 179.057 176.870 -0.000 0.000 1.079 260 L CA 1.622 56.445 54.840 -0.029 0.000 0.752 260 L CB -1.189 40.854 42.059 -0.027 0.000 0.906 260 L HN 0.124 nan 8.230 nan 0.000 0.436 261 S N -0.420 115.298 115.700 0.030 0.000 2.359 261 S HA -0.255 4.146 4.470 -0.115 0.000 0.224 261 S C 1.832 176.448 174.600 0.026 0.000 1.035 261 S CA 1.611 59.826 58.200 0.025 0.000 1.018 261 S CB -0.360 62.855 63.200 0.026 0.000 0.876 261 S HN 0.571 nan 8.310 nan 0.000 0.448 262 Q N 0.675 120.503 119.800 0.046 0.000 2.096 262 Q HA -0.144 4.128 4.340 -0.115 0.000 0.204 262 Q C 2.568 178.583 176.000 0.025 0.000 0.982 262 Q CA 1.502 57.334 55.803 0.049 0.000 0.850 262 Q CB -0.433 28.355 28.738 0.083 0.000 0.901 262 Q HN 0.616 nan 8.270 nan 0.000 0.422 263 A N 0.878 123.692 122.820 -0.010 0.000 1.908 263 A HA -0.166 4.085 4.320 -0.115 0.000 0.218 263 A C 2.349 179.939 177.584 0.011 0.000 1.181 263 A CA 1.903 53.918 52.037 -0.036 0.000 0.627 263 A CB -0.888 18.036 19.000 -0.127 0.000 0.818 263 A HN 0.345 nan 8.150 nan 0.000 0.445 264 V N -2.015 117.913 119.914 0.023 0.000 2.548 264 V HA -0.146 3.905 4.120 -0.115 0.000 0.249 264 V C 1.872 178.030 176.094 0.107 0.000 1.055 264 V CA 2.126 64.465 62.300 0.065 0.000 1.065 264 V CB -1.144 30.712 31.823 0.057 0.000 0.681 264 V HN 0.390 nan 8.190 nan 0.000 0.462 265 N N 1.876 120.615 118.700 0.064 0.000 2.120 265 N HA -0.122 4.550 4.740 -0.115 0.000 0.188 265 N C 1.682 177.273 175.510 0.135 0.000 1.024 265 N CA 1.832 54.924 53.050 0.071 0.000 0.852 265 N CB -0.650 37.847 38.487 0.017 0.000 1.003 265 N HN 0.560 nan 8.380 nan 0.000 0.424 266 N N 0.783 119.541 118.700 0.096 0.000 2.142 266 N HA -0.017 4.654 4.740 -0.115 0.000 0.186 266 N C 1.585 177.162 175.510 0.112 0.000 1.023 266 N CA 1.085 54.192 53.050 0.094 0.000 0.852 266 N CB -0.498 38.025 38.487 0.060 0.000 0.998 266 N HN 0.218 nan 8.380 nan 0.000 0.424 267 A N 0.998 123.885 122.820 0.112 0.000 1.933 267 A HA -0.164 4.087 4.320 -0.115 0.000 0.218 267 A C 2.041 179.707 177.584 0.136 0.000 1.175 267 A CA 0.981 53.080 52.037 0.102 0.000 0.628 267 A CB -1.049 18.007 19.000 0.094 0.000 0.814 267 A HN 0.540 nan 8.150 nan 0.000 0.444 268 W N 1.262 122.564 121.300 0.002 0.000 2.318 268 W HA -0.214 4.378 4.660 -0.113 0.000 0.313 268 W C 0.951 177.466 176.519 -0.005 0.000 1.221 268 W CA 2.314 59.658 57.345 -0.002 0.000 1.266 268 W CB -0.350 29.108 29.460 -0.003 0.000 1.150 268 W HN 0.414 nan 8.180 nan 0.000 0.496 269 D N 0.108 120.656 120.400 0.246 0.000 2.219 269 D HA -0.070 4.501 4.640 -0.115 0.000 0.205 269 D C 2.138 178.459 176.300 0.035 0.000 0.970 269 D CA 1.504 55.587 54.000 0.138 0.000 0.851 269 D CB -0.628 40.252 40.800 0.133 0.000 0.943 269 D HN 0.129 nan 8.370 nan 0.000 0.488 270 A N -0.335 122.500 122.820 0.024 0.000 2.239 270 A HA 0.361 4.612 4.320 -0.115 0.000 0.209 270 A C 1.717 179.266 177.584 -0.058 0.000 1.171 270 A CA 1.185 53.215 52.037 -0.012 0.000 0.768 270 A CB -0.208 18.792 19.000 -0.001 0.000 0.790 270 A HN 0.263 nan 8.150 nan 0.000 0.478 271 G N -1.767 106.964 108.800 -0.115 0.000 2.148 271 G HA2 -0.148 3.743 3.960 -0.115 0.000 0.203 271 G HA3 -0.148 3.743 3.960 -0.115 0.000 0.203 271 G C -0.091 174.680 174.900 -0.215 0.000 0.993 271 G CA -0.003 44.990 45.100 -0.178 0.000 0.661 271 G HN 0.386 nan 8.290 nan 0.000 0.518 272 L N 1.232 122.333 121.223 -0.204 0.000 2.289 272 L HA 0.564 4.835 4.340 -0.115 0.000 0.285 272 L C 0.899 177.572 176.870 -0.329 0.000 1.049 272 L CA -1.275 53.459 54.840 -0.176 0.000 0.804 272 L CB 1.867 43.896 42.059 -0.050 0.000 1.195 272 L HN -0.090 nan 8.230 nan 0.000 0.428 273 V N 4.486 124.211 119.914 -0.315 0.000 2.450 273 V HA 0.023 4.074 4.120 -0.115 0.000 0.281 273 V C 0.302 176.414 176.094 0.030 0.000 1.019 273 V CA -0.111 62.012 62.300 -0.295 0.000 1.062 273 V CB 0.857 32.581 31.823 -0.165 0.000 0.979 273 V HN 0.404 nan 8.190 nan 0.000 0.477 274 V N 6.463 126.567 119.914 0.317 0.000 2.394 274 V HA 0.463 4.514 4.120 -0.115 0.000 0.282 274 V C -0.066 176.202 176.094 0.290 0.000 1.031 274 V CA -0.527 61.958 62.300 0.308 0.000 0.881 274 V CB 1.649 33.676 31.823 0.341 0.000 0.982 274 V HN 0.580 nan 8.190 nan 0.000 0.451 275 V N 5.416 125.434 119.914 0.172 0.000 2.487 275 V HA 0.624 4.676 4.120 -0.115 0.000 0.298 275 V C -0.307 175.846 176.094 0.098 0.000 1.028 275 V CA -0.559 61.822 62.300 0.134 0.000 0.860 275 V CB 1.829 33.722 31.823 0.115 0.000 0.991 275 V HN 0.599 nan 8.190 nan 0.000 0.427 276 V N 2.987 122.949 119.914 0.081 0.000 2.789 276 V HA 0.758 4.809 4.120 -0.115 0.000 0.311 276 V C 0.435 176.563 176.094 0.057 0.000 1.073 276 V CA -0.782 61.556 62.300 0.063 0.000 0.921 276 V CB 2.159 34.010 31.823 0.047 0.000 1.009 276 V HN 1.041 nan 8.190 nan 0.000 0.426 277 A N 2.819 125.674 122.820 0.059 0.000 2.488 277 A HA 0.574 4.825 4.320 -0.115 0.000 0.249 277 A C 1.467 179.077 177.584 0.043 0.000 1.083 277 A CA 0.486 52.558 52.037 0.058 0.000 0.768 277 A CB 0.502 19.543 19.000 0.069 0.000 1.017 277 A HN 1.504 nan 8.150 nan 0.000 0.496 278 A N 2.405 125.246 122.820 0.035 0.000 2.019 278 A HA 0.418 4.669 4.320 -0.115 0.000 0.219 278 A C 1.540 179.137 177.584 0.023 0.000 1.164 278 A CA 1.763 53.810 52.037 0.017 0.000 0.644 278 A CB -0.902 18.096 19.000 -0.003 0.000 0.805 278 A HN 2.862 nan 8.150 nan 0.000 0.449 279 G N -1.883 106.944 108.800 0.045 0.000 2.515 279 G HA2 0.023 3.914 3.960 -0.115 0.000 0.686 279 G HA3 0.023 3.914 3.960 -0.115 0.000 0.686 279 G C -0.696 174.259 174.900 0.091 0.000 1.274 279 G CA -0.192 44.938 45.100 0.050 0.000 0.874 279 G HN 0.268 nan 8.290 nan 0.000 0.631 280 N N -0.042 118.710 118.700 0.087 0.000 2.467 280 N HA 0.313 4.984 4.740 -0.115 0.000 0.278 280 N C 0.758 176.339 175.510 0.119 0.000 1.306 280 N CA 0.315 53.459 53.050 0.157 0.000 0.905 280 N CB 1.139 39.625 38.487 -0.002 0.000 1.236 280 N HN 0.413 nan 8.380 nan 0.000 0.509 281 S N -0.877 114.871 115.700 0.080 0.000 2.601 281 S HA 0.260 4.661 4.470 -0.115 0.000 0.244 281 S C 1.134 175.763 174.600 0.049 0.000 1.001 281 S CA -0.711 57.521 58.200 0.053 0.000 0.984 281 S CB 0.705 63.921 63.200 0.028 0.000 0.842 281 S HN 0.404 nan 8.310 nan 0.000 0.474 282 G N 2.790 111.623 108.800 0.056 0.000 2.588 282 G HA2 0.342 4.233 3.960 -0.115 0.000 0.278 282 G HA3 0.342 4.233 3.960 -0.115 0.000 0.278 282 G C -1.601 173.318 174.900 0.031 0.000 1.307 282 G CA -1.022 44.090 45.100 0.020 0.000 1.016 282 G HN 0.138 nan 8.290 nan 0.000 0.503 283 P HA 0.046 nan 4.420 nan 0.000 0.255 283 P C 0.016 177.313 177.300 -0.005 0.000 1.248 283 P CA -0.323 62.768 63.100 -0.014 0.000 0.807 283 P CB 0.217 31.911 31.700 -0.011 0.000 1.150 284 N N 1.723 120.430 118.700 0.013 0.000 2.353 284 N HA -0.016 4.655 4.740 -0.115 0.000 0.248 284 N C 0.480 175.998 175.510 0.013 0.000 1.240 284 N CA 0.651 53.717 53.050 0.025 0.000 0.862 284 N CB 0.381 38.891 38.487 0.039 0.000 1.086 284 N HN 0.140 nan 8.380 nan 0.000 0.453 285 K N 1.186 121.600 120.400 0.023 0.000 2.180 285 K HA 0.039 4.291 4.320 -0.115 0.000 0.251 285 K C -0.241 176.396 176.600 0.062 0.000 1.014 285 K CA -0.107 56.154 56.287 -0.044 0.000 0.913 285 K CB 0.249 32.705 32.500 -0.075 0.000 1.008 285 K HN 0.457 nan 8.250 nan 0.000 0.490 286 Y N -0.877 119.358 120.300 -0.107 0.000 3.589 286 Y HA -0.242 4.238 4.550 -0.117 0.000 0.218 286 Y C 0.699 176.559 175.900 -0.065 0.000 1.234 286 Y CA 1.004 59.047 58.100 -0.095 0.000 1.576 286 Y CB -2.511 35.903 38.460 -0.077 0.000 1.487 286 Y HN 0.734 nan 8.280 nan 0.000 0.616 287 T N -3.996 110.574 114.554 0.027 0.000 3.214 287 T HA 0.502 4.783 4.350 -0.115 0.000 0.264 287 T C 0.091 174.789 174.700 -0.003 0.000 1.012 287 T CA -0.095 62.016 62.100 0.018 0.000 0.901 287 T CB 0.113 68.989 68.868 0.014 0.000 1.070 287 T HN 0.051 nan 8.240 nan 0.000 0.561 288 V N 1.818 121.721 119.914 -0.017 0.000 2.347 288 V HA 0.729 4.780 4.120 -0.115 0.000 0.280 288 V C 0.907 176.998 176.094 -0.006 0.000 1.021 288 V CA -0.340 61.944 62.300 -0.025 0.000 0.847 288 V CB 0.938 32.723 31.823 -0.064 0.000 0.990 288 V HN 0.656 nan 8.190 nan 0.000 0.444 289 G N 3.324 112.126 108.800 0.004 0.000 3.099 289 G HA2 0.515 4.406 3.960 -0.115 0.000 0.151 289 G HA3 0.515 4.406 3.960 -0.115 0.000 0.151 289 G C -0.302 174.612 174.900 0.023 0.000 1.265 289 G CA -0.200 44.907 45.100 0.011 0.000 0.981 289 G HN 0.667 nan 8.290 nan 0.000 0.601 290 S N 0.471 116.201 115.700 0.050 0.000 2.472 290 S HA 0.596 4.997 4.470 -0.115 0.000 0.303 290 S C -2.069 172.572 174.600 0.069 0.000 1.099 290 S CA -1.476 56.762 58.200 0.064 0.000 1.077 290 S CB 2.300 65.564 63.200 0.106 0.000 1.031 290 S HN 0.303 nan 8.310 nan 0.000 0.487 291 P HA 0.285 nan 4.420 nan 0.000 0.263 291 P C 0.926 178.235 177.300 0.015 0.000 1.448 291 P CA -0.090 63.028 63.100 0.030 0.000 0.983 291 P CB 0.097 31.812 31.700 0.026 0.000 1.481 292 A N 1.391 124.220 122.820 0.016 0.000 1.986 292 A HA -0.110 4.142 4.320 -0.115 0.000 0.220 292 A C 2.284 179.857 177.584 -0.018 0.000 1.171 292 A CA 2.023 54.061 52.037 0.002 0.000 0.640 292 A CB -1.299 17.703 19.000 0.003 0.000 0.811 292 A HN 0.286 nan 8.150 nan 0.000 0.451 293 A N -0.546 122.265 122.820 -0.016 0.000 2.167 293 A HA 0.500 4.751 4.320 -0.115 0.000 0.214 293 A C 1.414 178.976 177.584 -0.037 0.000 1.151 293 A CA 0.747 52.767 52.037 -0.027 0.000 0.735 293 A CB -0.905 18.087 19.000 -0.014 0.000 0.802 293 A HN 1.168 nan 8.150 nan 0.000 0.467 294 A N 0.902 123.700 122.820 -0.036 0.000 2.545 294 A HA 0.341 4.592 4.320 -0.115 0.000 0.253 294 A C 1.655 179.176 177.584 -0.106 0.000 1.074 294 A CA 0.533 52.537 52.037 -0.055 0.000 0.760 294 A CB -0.089 18.884 19.000 -0.046 0.000 1.005 294 A HN 1.059 nan 8.150 nan 0.000 0.506 295 S N 2.952 118.588 115.700 -0.107 0.000 2.382 295 S HA -0.187 4.214 4.470 -0.115 0.000 0.228 295 S C 1.507 175.949 174.600 -0.264 0.000 1.027 295 S CA 1.511 59.630 58.200 -0.135 0.000 0.991 295 S CB -0.256 62.896 63.200 -0.079 0.000 0.823 295 S HN 0.761 nan 8.310 nan 0.000 0.469 296 K N 1.331 121.501 120.400 -0.382 0.000 2.167 296 K HA 0.141 4.392 4.320 -0.115 0.000 0.203 296 K C 1.327 177.158 176.600 -1.282 0.000 1.052 296 K CA 0.869 56.677 56.287 -0.799 0.000 0.956 296 K CB -0.560 31.443 32.500 -0.828 0.000 0.735 296 K HN 0.572 nan 8.250 nan 0.000 0.451 297 V N 0.079 119.551 119.914 -0.737 0.000 3.264 297 V HA 0.215 4.266 4.120 -0.115 0.000 0.304 297 V C 0.336 176.223 176.094 -0.344 0.000 1.086 297 V CA -0.731 61.243 62.300 -0.543 0.000 1.090 297 V CB 0.465 32.229 31.823 -0.099 0.000 1.112 297 V HN 0.008 nan 8.190 nan 0.000 0.472 298 I N 2.173 122.707 120.570 -0.060 0.000 2.322 298 I HA 0.274 4.375 4.170 -0.115 0.000 0.292 298 I C 0.293 176.431 176.117 0.034 0.000 1.060 298 I CA 0.225 61.541 61.300 0.027 0.000 1.309 298 I CB 0.675 38.757 38.000 0.137 0.000 1.415 298 I HN 0.718 nan 8.210 nan 0.000 0.492 299 T N 6.057 120.618 114.554 0.011 0.000 2.799 299 T HA 0.461 4.742 4.350 -0.115 0.000 0.286 299 T C -0.064 174.656 174.700 0.033 0.000 0.973 299 T CA -0.471 61.640 62.100 0.018 0.000 1.035 299 T CB 1.721 70.585 68.868 -0.007 0.000 0.932 299 T HN 0.197 nan 8.240 nan 0.000 0.469 300 V N 2.909 122.845 119.914 0.038 0.000 2.407 300 V HA 0.661 4.712 4.120 -0.115 0.000 0.291 300 V C 0.801 176.908 176.094 0.021 0.000 1.018 300 V CA -0.867 61.459 62.300 0.042 0.000 0.842 300 V CB 1.561 33.422 31.823 0.065 0.000 0.996 300 V HN 1.035 nan 8.190 nan 0.000 0.426 301 G N 2.937 111.733 108.800 -0.007 0.000 2.547 301 G HA2 0.681 4.572 3.960 -0.115 0.000 0.291 301 G HA3 0.681 4.572 3.960 -0.115 0.000 0.291 301 G C -0.358 174.505 174.900 -0.063 0.000 1.211 301 G CA -0.128 44.941 45.100 -0.052 0.000 0.950 301 G HN 1.097 nan 8.290 nan 0.000 0.504 302 A N -0.635 122.114 122.820 -0.119 0.000 2.318 302 A HA 0.699 4.950 4.320 -0.115 0.000 0.324 302 A C -0.001 177.446 177.584 -0.227 0.000 1.170 302 A CA -0.446 51.514 52.037 -0.127 0.000 0.810 302 A CB 1.328 20.298 19.000 -0.050 0.000 1.198 302 A HN 1.792 nan 8.150 nan 0.000 0.484 303 V N 0.394 120.217 119.914 -0.152 0.000 2.881 303 V HA 0.768 4.819 4.120 -0.115 0.000 0.316 303 V C -0.101 175.939 176.094 -0.091 0.000 1.070 303 V CA -0.713 61.508 62.300 -0.133 0.000 0.976 303 V CB 1.545 33.340 31.823 -0.046 0.000 1.038 303 V HN 0.954 nan 8.190 nan 0.000 0.446 304 D N 1.710 122.074 120.400 -0.059 0.000 2.447 304 D HA 0.150 4.721 4.640 -0.115 0.000 0.265 304 D C 0.941 177.191 176.300 -0.083 0.000 1.250 304 D CA -0.092 53.892 54.000 -0.025 0.000 1.046 304 D CB 0.631 41.458 40.800 0.044 0.000 1.095 304 D HN 0.809 nan 8.370 nan 0.000 0.555 305 K N -1.218 119.060 120.400 -0.203 0.000 2.504 305 K HA -0.101 4.150 4.320 -0.115 0.000 0.195 305 K C 0.415 176.716 176.600 -0.499 0.000 1.036 305 K CA 0.770 56.840 56.287 -0.362 0.000 0.984 305 K CB -0.390 31.837 32.500 -0.454 0.000 0.788 305 K HN 0.368 nan 8.250 nan 0.000 0.488 306 Y N 1.243 121.546 120.300 0.005 0.000 2.524 306 Y HA 0.179 4.660 4.550 -0.115 0.000 0.266 306 Y C -0.375 175.527 175.900 0.004 0.000 1.180 306 Y CA -0.688 57.411 58.100 -0.002 0.000 1.244 306 Y CB 0.302 38.765 38.460 0.005 0.000 1.125 306 Y HN 0.117 nan 8.280 nan 0.000 0.524 307 D N -0.686 119.762 120.400 0.080 0.000 3.068 307 D HA -0.136 4.436 4.640 -0.115 0.000 0.218 307 D C -0.782 175.619 176.300 0.169 0.000 1.145 307 D CA 0.452 54.507 54.000 0.092 0.000 0.896 307 D CB -1.382 39.459 40.800 0.069 0.000 1.105 307 D HN 0.053 nan 8.370 nan 0.000 0.423 308 V N 1.289 121.297 119.914 0.155 0.000 2.407 308 V HA 0.330 4.381 4.120 -0.115 0.000 0.278 308 V C 1.188 177.306 176.094 0.040 0.000 1.037 308 V CA -0.971 61.433 62.300 0.174 0.000 0.900 308 V CB 1.593 33.503 31.823 0.145 0.000 0.983 308 V HN 0.149 nan 8.190 nan 0.000 0.459 309 I N 5.487 126.025 120.570 -0.054 0.000 2.906 309 I HA 0.007 4.108 4.170 -0.115 0.000 0.302 309 I C 1.204 177.154 176.117 -0.279 0.000 1.220 309 I CA 0.963 62.042 61.300 -0.369 0.000 1.441 309 I CB 0.790 38.359 38.000 -0.719 0.000 1.336 309 I HN 0.969 nan 8.210 nan 0.000 0.565 310 T N 2.412 116.711 114.554 -0.424 0.000 2.868 310 T HA 0.164 4.445 4.350 -0.115 0.000 0.292 310 T C 0.869 175.277 174.700 -0.486 0.000 1.028 310 T CA -0.514 61.260 62.100 -0.544 0.000 1.059 310 T CB 0.804 68.974 68.868 -1.163 0.000 0.991 310 T HN 0.611 nan 8.240 nan 0.000 0.531 311 D N 0.650 120.871 120.400 -0.298 0.000 2.178 311 D HA -0.037 4.534 4.640 -0.115 0.000 0.201 311 D C 1.553 177.787 176.300 -0.109 0.000 0.980 311 D CA 1.130 55.054 54.000 -0.127 0.000 0.842 311 D CB -0.259 40.542 40.800 0.002 0.000 0.948 311 D HN 0.790 nan 8.370 nan 0.000 0.472 312 F N 0.205 120.135 119.950 -0.033 0.000 2.512 312 F HA 0.232 4.690 4.527 -0.114 0.000 0.296 312 F C 1.181 176.950 175.800 -0.052 0.000 1.110 312 F CA -0.498 57.478 58.000 -0.039 0.000 1.446 312 F CB -0.837 38.135 39.000 -0.046 0.000 1.092 312 F HN -0.344 nan 8.300 nan 0.000 0.554 313 S N 1.486 116.964 115.700 -0.370 0.000 2.575 313 S HA 0.060 4.462 4.470 -0.115 0.000 0.295 313 S C 0.502 175.059 174.600 -0.072 0.000 1.267 313 S CA -0.328 57.762 58.200 -0.184 0.000 1.074 313 S CB -0.130 62.859 63.200 -0.350 0.000 0.829 313 S HN 0.389 nan 8.310 nan 0.000 0.497 314 S N 3.634 119.330 115.700 -0.008 0.000 2.562 314 S HA 0.268 4.669 4.470 -0.115 0.000 0.281 314 S C 0.174 174.732 174.600 -0.070 0.000 1.333 314 S CA -0.320 57.867 58.200 -0.021 0.000 1.052 314 S CB 0.325 63.523 63.200 -0.002 0.000 0.884 314 S HN 0.611 nan 8.310 nan 0.000 0.506 315 R N 1.310 121.763 120.500 -0.078 0.000 2.474 315 R HA 0.569 4.840 4.340 -0.115 0.000 0.295 315 R C 0.967 177.167 176.300 -0.166 0.000 0.980 315 R CA -0.113 55.917 56.100 -0.117 0.000 0.934 315 R CB 0.830 31.067 30.300 -0.105 0.000 1.101 315 R HN 0.723 nan 8.270 nan 0.000 0.469 316 G N 3.015 111.683 108.800 -0.220 0.000 2.486 316 G HA2 0.233 4.124 3.960 -0.115 0.000 0.272 316 G HA3 0.233 4.124 3.960 -0.115 0.000 0.272 316 G C -2.128 172.381 174.900 -0.652 0.000 1.426 316 G CA -0.738 44.149 45.100 -0.354 0.000 1.058 316 G HN 0.435 nan 8.290 nan 0.000 0.531 317 P HA 0.201 nan 4.420 nan 0.000 0.293 317 P C 0.616 177.637 177.300 -0.466 0.000 1.304 317 P CA -0.188 62.463 63.100 -0.748 0.000 0.767 317 P CB 0.196 31.270 31.700 -1.044 0.000 1.247 318 T N -3.725 110.693 114.554 -0.226 0.000 2.734 318 T HA 0.159 4.441 4.350 -0.115 0.000 0.314 318 T C 1.574 176.310 174.700 0.060 0.000 1.057 318 T CA 0.299 62.358 62.100 -0.068 0.000 1.047 318 T CB -0.463 68.385 68.868 -0.034 0.000 0.991 318 T HN 0.446 nan 8.240 nan 0.000 0.540 319 A N 1.119 124.003 122.820 0.108 0.000 2.019 319 A HA -0.054 4.197 4.320 -0.115 0.000 0.219 319 A C 1.785 179.446 177.584 0.128 0.000 1.164 319 A CA 1.530 53.655 52.037 0.147 0.000 0.644 319 A CB -0.807 18.222 19.000 0.049 0.000 0.805 319 A HN 0.974 nan 8.150 nan 0.000 0.449 320 D N -1.512 118.940 120.400 0.086 0.000 2.395 320 D HA 0.031 4.602 4.640 -0.115 0.000 0.226 320 D C -0.222 176.149 176.300 0.117 0.000 1.146 320 D CA -0.101 53.950 54.000 0.084 0.000 0.830 320 D CB -0.727 40.102 40.800 0.049 0.000 0.958 320 D HN 0.255 nan 8.370 nan 0.000 0.501 321 N N 0.506 119.288 118.700 0.137 0.000 2.776 321 N HA -0.171 4.500 4.740 -0.115 0.000 0.250 321 N C -0.521 175.092 175.510 0.171 0.000 1.112 321 N CA 0.436 53.590 53.050 0.173 0.000 0.733 321 N CB -1.278 37.399 38.487 0.317 0.000 1.097 321 N HN 0.518 nan 8.380 nan 0.000 0.558 322 R N 0.191 120.731 120.500 0.066 0.000 2.500 322 R HA 0.409 4.680 4.340 -0.115 0.000 0.277 322 R C 0.418 176.683 176.300 -0.058 0.000 1.026 322 R CA -0.923 55.212 56.100 0.057 0.000 1.058 322 R CB 0.794 31.121 30.300 0.045 0.000 1.078 322 R HN 0.052 nan 8.270 nan 0.000 0.509 323 L N 2.722 123.885 121.223 -0.101 0.000 2.433 323 L HA 0.167 4.438 4.340 -0.115 0.000 0.275 323 L C -0.791 175.978 176.870 -0.168 0.000 1.128 323 L CA 0.943 55.673 54.840 -0.184 0.000 0.875 323 L CB -0.023 41.807 42.059 -0.381 0.000 1.171 323 L HN 0.366 nan 8.230 nan 0.000 0.463 324 K N 6.276 126.585 120.400 -0.152 0.000 2.546 324 K HA 0.508 4.759 4.320 -0.115 0.000 0.264 324 K C -2.841 173.699 176.600 -0.099 0.000 0.937 324 K CA -1.535 54.692 56.287 -0.101 0.000 0.833 324 K CB 2.266 34.710 32.500 -0.095 0.000 1.378 324 K HN 0.267 nan 8.250 nan 0.000 0.432 325 P HA 0.204 nan 4.420 nan 0.000 0.274 325 P C -0.127 177.201 177.300 0.047 0.000 1.246 325 P CA -0.017 63.076 63.100 -0.010 0.000 0.795 325 P CB 0.880 32.575 31.700 -0.008 0.000 1.006 326 E N -0.331 119.930 120.200 0.102 0.000 2.230 326 E HA 0.043 4.324 4.350 -0.115 0.000 0.192 326 E C 0.659 177.389 176.600 0.218 0.000 0.987 326 E CA 0.683 57.234 56.400 0.251 0.000 0.841 326 E CB -0.083 29.761 29.700 0.239 0.000 0.783 326 E HN 0.399 nan 8.360 nan 0.000 0.481 327 V N -2.899 117.089 119.914 0.124 0.000 3.206 327 V HA 0.720 4.772 4.120 -0.115 0.000 0.305 327 V C -0.596 175.543 176.094 0.074 0.000 1.257 327 V CA -1.177 61.187 62.300 0.107 0.000 1.057 327 V CB 1.873 33.750 31.823 0.089 0.000 1.075 327 V HN -0.129 nan 8.190 nan 0.000 0.443 328 V N -2.061 117.897 119.914 0.073 0.000 3.102 328 V HA 1.130 5.181 4.120 -0.115 0.000 0.312 328 V C -0.115 175.998 176.094 0.031 0.000 1.135 328 V CA -0.262 62.053 62.300 0.025 0.000 1.022 328 V CB 1.229 33.032 31.823 -0.033 0.000 1.056 328 V HN 2.602 nan 8.190 nan 0.000 0.436 329 A N 1.899 124.706 122.820 -0.021 0.000 2.609 329 A HA 0.991 5.242 4.320 -0.115 0.000 0.291 329 A C -3.300 174.188 177.584 -0.159 0.000 1.096 329 A CA -1.752 50.224 52.037 -0.102 0.000 0.684 329 A CB 1.707 20.669 19.000 -0.064 0.000 1.282 329 A HN 0.714 nan 8.150 nan 0.000 0.412 330 P HA 0.316 nan 4.420 nan 0.000 0.267 330 P C 0.549 177.798 177.300 -0.086 0.000 1.209 330 P CA 0.781 63.780 63.100 -0.168 0.000 0.763 330 P CB 0.714 32.298 31.700 -0.193 0.000 0.816 331 G N 2.258 111.044 108.800 -0.024 0.000 4.908 331 G HA2 0.045 3.936 3.960 -0.115 0.000 0.267 331 G HA3 0.045 3.936 3.960 -0.115 0.000 0.267 331 G C -0.351 174.610 174.900 0.102 0.000 0.958 331 G CA -0.068 45.060 45.100 0.047 0.000 0.743 331 G HN 0.522 nan 8.290 nan 0.000 0.410 332 N N 0.134 118.864 118.700 0.051 0.000 2.442 332 N HA 0.217 4.888 4.740 -0.115 0.000 0.274 332 N C -0.212 175.338 175.510 0.066 0.000 1.002 332 N CA -0.823 52.250 53.050 0.038 0.000 0.910 332 N CB 0.944 39.496 38.487 0.109 0.000 1.244 332 N HN 0.197 nan 8.380 nan 0.000 0.492 333 W N 3.301 124.647 121.300 0.076 0.000 6.840 333 W HA -0.200 4.391 4.660 -0.114 0.000 0.413 333 W C -0.269 176.274 176.519 0.039 0.000 1.605 333 W CA -0.309 57.062 57.345 0.042 0.000 1.122 333 W CB -1.224 28.251 29.460 0.026 0.000 2.811 333 W HN 0.370 nan 8.180 nan 0.000 1.578 334 I N 1.870 122.539 120.570 0.165 0.000 2.452 334 I HA 0.086 4.187 4.170 -0.115 0.000 0.287 334 I C 1.131 177.349 176.117 0.169 0.000 1.079 334 I CA -0.874 60.511 61.300 0.141 0.000 1.387 334 I CB -0.220 37.845 38.000 0.107 0.000 1.404 334 I HN 0.012 nan 8.210 nan 0.000 0.522 335 I N 6.077 126.660 120.570 0.022 0.000 2.396 335 I HA 0.456 4.558 4.170 -0.115 0.000 0.289 335 I C 0.580 176.594 176.117 -0.172 0.000 1.056 335 I CA 0.112 61.337 61.300 -0.126 0.000 1.365 335 I CB 0.775 38.398 38.000 -0.629 0.000 1.407 335 I HN 0.773 nan 8.210 nan 0.000 0.509 336 A N 4.953 127.724 122.820 -0.081 0.000 2.524 336 A HA 0.840 5.092 4.320 -0.115 0.000 0.303 336 A C -0.766 176.872 177.584 0.090 0.000 1.195 336 A CA -0.607 51.347 52.037 -0.139 0.000 0.651 336 A CB 0.543 19.157 19.000 -0.643 0.000 1.323 336 A HN 0.711 nan 8.150 nan 0.000 0.479 337 A N 0.109 122.874 122.820 -0.092 0.000 2.546 337 A HA 0.475 4.726 4.320 -0.115 0.000 0.243 337 A C 0.488 178.008 177.584 -0.108 0.000 1.063 337 A CA 0.384 52.195 52.037 -0.378 0.000 0.757 337 A CB -0.269 18.220 19.000 -0.852 0.000 0.991 337 A HN 0.750 nan 8.150 nan 0.000 0.503 338 R N 2.889 123.368 120.500 -0.034 0.000 2.198 338 R HA 0.461 4.732 4.340 -0.115 0.000 0.339 338 R C 0.224 176.588 176.300 0.106 0.000 1.020 338 R CA -0.064 56.083 56.100 0.080 0.000 0.864 338 R CB 0.491 30.847 30.300 0.094 0.000 1.105 338 R HN 0.888 nan 8.270 nan 0.000 0.463 339 A N 3.745 126.609 122.820 0.073 0.000 2.546 339 A HA -0.001 4.250 4.320 -0.115 0.000 0.243 339 A C 0.398 178.037 177.584 0.091 0.000 1.063 339 A CA 0.293 52.384 52.037 0.090 0.000 0.757 339 A CB 0.339 19.375 19.000 0.061 0.000 0.991 339 A HN 0.838 nan 8.150 nan 0.000 0.503 340 S N 2.262 118.024 115.700 0.103 0.000 3.074 340 S HA 0.279 4.680 4.470 -0.115 0.000 0.359 340 S C 1.495 176.119 174.600 0.040 0.000 1.207 340 S CA 1.417 59.651 58.200 0.057 0.000 1.061 340 S CB -0.772 62.459 63.200 0.051 0.000 0.769 340 S HN 2.573 nan 8.310 nan 0.000 0.512 341 G N 2.964 111.776 108.800 0.020 0.000 2.157 341 G HA2 -0.209 3.683 3.960 -0.115 0.000 0.248 341 G HA3 -0.209 3.683 3.960 -0.115 0.000 0.248 341 G C 0.200 175.113 174.900 0.022 0.000 0.979 341 G CA 0.629 45.738 45.100 0.016 0.000 0.650 341 G HN 1.694 nan 8.290 nan 0.000 0.529 342 T N -3.045 111.524 114.554 0.025 0.000 2.916 342 T HA 0.764 5.045 4.350 -0.115 0.000 0.292 342 T C -0.019 174.693 174.700 0.021 0.000 1.064 342 T CA 0.190 62.306 62.100 0.027 0.000 1.011 342 T CB 2.356 71.246 68.868 0.037 0.000 1.152 342 T HN 0.570 nan 8.240 nan 0.000 0.510 343 S N 1.119 116.830 115.700 0.018 0.000 2.598 343 S HA 0.272 4.673 4.470 -0.115 0.000 0.209 343 S C -0.273 174.334 174.600 0.013 0.000 1.029 343 S CA -0.672 57.538 58.200 0.017 0.000 1.172 343 S CB -0.146 63.062 63.200 0.014 0.000 1.427 343 S HN 0.845 nan 8.310 nan 0.000 0.418 344 M N 2.119 121.717 119.600 -0.002 0.000 2.228 344 M HA 0.445 4.856 4.480 -0.115 0.000 0.351 344 M C 1.099 177.381 176.300 -0.031 0.000 1.233 344 M CA 1.589 56.872 55.300 -0.029 0.000 1.129 344 M CB 0.066 32.627 32.600 -0.065 0.000 1.604 344 M HN 0.634 nan 8.290 nan 0.000 0.457 345 G N 3.480 112.284 108.800 0.005 0.000 2.543 345 G HA2 -0.270 3.621 3.960 -0.115 0.000 0.286 345 G HA3 -0.270 3.621 3.960 -0.115 0.000 0.286 345 G C -0.394 174.615 174.900 0.182 0.000 1.153 345 G CA 0.048 45.218 45.100 0.116 0.000 0.968 345 G HN 0.723 nan 8.290 nan 0.000 0.544 346 Q N 1.363 121.290 119.800 0.211 0.000 2.891 346 Q HA 0.392 4.664 4.340 -0.115 0.000 0.242 346 Q C -2.678 173.368 176.000 0.077 0.000 0.959 346 Q CA -1.527 54.344 55.803 0.114 0.000 0.707 346 Q CB 2.237 30.995 28.738 0.033 0.000 1.283 346 Q HN 0.307 nan 8.270 nan 0.000 0.480 347 P HA -0.085 nan 4.420 nan 0.000 0.263 347 P C 0.428 177.758 177.300 0.049 0.000 1.168 347 P CA 0.246 63.379 63.100 0.055 0.000 0.759 347 P CB 0.725 32.444 31.700 0.033 0.000 0.782 348 I N 1.554 122.171 120.570 0.077 0.000 2.685 348 I HA 0.069 4.170 4.170 -0.115 0.000 0.251 348 I C 1.137 177.311 176.117 0.095 0.000 1.102 348 I CA 1.439 62.785 61.300 0.075 0.000 1.442 348 I CB -1.082 36.967 38.000 0.082 0.000 1.194 348 I HN 0.478 nan 8.210 nan 0.000 0.448 349 N N -1.007 117.771 118.700 0.129 0.000 3.522 349 N HA 0.117 4.788 4.740 -0.115 0.000 0.328 349 N C -0.015 175.507 175.510 0.020 0.000 1.623 349 N CA -0.469 52.636 53.050 0.092 0.000 0.812 349 N CB 0.122 38.705 38.487 0.159 0.000 2.008 349 N HN -0.325 nan 8.380 nan 0.000 0.601 350 D N -1.465 118.871 120.400 -0.107 0.000 2.221 350 D HA -0.065 4.506 4.640 -0.115 0.000 0.204 350 D C 0.436 176.500 176.300 -0.393 0.000 0.982 350 D CA 1.608 55.409 54.000 -0.331 0.000 0.857 350 D CB -0.171 40.271 40.800 -0.597 0.000 0.934 350 D HN 0.469 nan 8.370 nan 0.000 0.475 351 Y N -2.025 118.283 120.300 0.013 0.000 2.442 351 Y HA 0.231 4.712 4.550 -0.115 0.000 0.250 351 Y C -0.202 175.525 175.900 -0.288 0.000 1.113 351 Y CA -0.117 57.891 58.100 -0.153 0.000 1.273 351 Y CB 0.380 38.647 38.460 -0.322 0.000 1.138 351 Y HN -0.156 nan 8.280 nan 0.000 0.522 352 Y N -1.385 119.066 120.300 0.252 0.000 2.524 352 Y HA 0.563 5.044 4.550 -0.115 0.000 0.347 352 Y C 0.066 176.015 175.900 0.082 0.000 1.005 352 Y CA -1.432 56.756 58.100 0.148 0.000 1.025 352 Y CB 2.274 40.770 38.460 0.060 0.000 1.275 352 Y HN -0.354 nan 8.280 nan 0.000 0.460 353 T N 1.100 115.809 114.554 0.259 0.000 2.883 353 T HA 0.865 5.146 4.350 -0.115 0.000 0.301 353 T C -1.557 173.288 174.700 0.241 0.000 1.158 353 T CA -0.559 61.652 62.100 0.184 0.000 1.007 353 T CB 1.025 69.964 68.868 0.118 0.000 1.186 353 T HN 0.819 nan 8.240 nan 0.000 0.499 354 A N 1.698 124.640 122.820 0.204 0.000 2.330 354 A HA 0.947 5.198 4.320 -0.115 0.000 0.327 354 A C -0.311 177.456 177.584 0.305 0.000 1.155 354 A CA -0.358 51.856 52.037 0.296 0.000 0.803 354 A CB 0.834 20.019 19.000 0.308 0.000 1.208 354 A HN 1.364 nan 8.150 nan 0.000 0.477 355 A N 3.145 126.038 122.820 0.122 0.000 2.549 355 A HA 0.937 5.188 4.320 -0.115 0.000 0.297 355 A C -3.282 174.047 177.584 -0.424 0.000 1.061 355 A CA -1.526 50.354 52.037 -0.262 0.000 0.690 355 A CB 1.972 20.725 19.000 -0.411 0.000 1.287 355 A HN 0.561 nan 8.150 nan 0.000 0.402 356 P HA 0.720 nan 4.420 nan 0.000 0.296 356 P C -0.105 176.899 177.300 -0.493 0.000 1.310 356 P CA -0.297 62.400 63.100 -0.671 0.000 0.900 356 P CB 2.067 33.134 31.700 -1.055 0.000 1.111 357 G N 0.059 108.724 108.800 -0.225 0.000 2.358 357 G HA2 0.229 4.120 3.960 -0.115 0.000 0.303 357 G HA3 0.229 4.120 3.960 -0.115 0.000 0.303 357 G C 0.505 175.479 174.900 0.124 0.000 1.537 357 G CA -0.070 44.925 45.100 -0.176 0.000 0.928 357 G HN 0.496 nan 8.290 nan 0.000 0.656 358 T N -1.586 113.090 114.554 0.203 0.000 2.977 358 T HA 0.145 4.426 4.350 -0.115 0.000 0.271 358 T C 2.438 177.192 174.700 0.089 0.000 1.105 358 T CA 2.050 64.236 62.100 0.143 0.000 1.116 358 T CB -0.060 68.884 68.868 0.126 0.000 0.878 358 T HN 1.671 nan 8.240 nan 0.000 0.509 359 A N 1.100 123.966 122.820 0.078 0.000 2.019 359 A HA 0.131 4.382 4.320 -0.115 0.000 0.219 359 A C 2.194 179.796 177.584 0.029 0.000 1.164 359 A CA 1.449 53.533 52.037 0.078 0.000 0.644 359 A CB -0.631 18.477 19.000 0.179 0.000 0.805 359 A HN 0.497 nan 8.150 nan 0.000 0.449 360 M N -0.815 118.806 119.600 0.036 0.000 2.357 360 M HA 0.201 4.613 4.480 -0.115 0.000 0.266 360 M C 2.348 178.687 176.300 0.065 0.000 1.095 360 M CA 1.255 56.585 55.300 0.050 0.000 1.156 360 M CB -0.477 32.162 32.600 0.065 0.000 1.365 360 M HN 0.355 nan 8.290 nan 0.000 0.447 361 A N -0.440 122.416 122.820 0.060 0.000 1.902 361 A HA -0.166 4.086 4.320 -0.115 0.000 0.217 361 A C 2.255 179.900 177.584 0.102 0.000 1.181 361 A CA 2.320 54.389 52.037 0.053 0.000 0.623 361 A CB -1.313 17.706 19.000 0.032 0.000 0.818 361 A HN 0.467 nan 8.150 nan 0.000 0.443 362 T N 0.697 115.304 114.554 0.089 0.000 2.652 362 T HA -0.098 4.183 4.350 -0.115 0.000 0.267 362 T C -0.209 174.553 174.700 0.104 0.000 1.039 362 T CA 1.798 63.953 62.100 0.093 0.000 1.153 362 T CB -1.161 67.753 68.868 0.077 0.000 0.863 362 T HN 0.514 nan 8.240 nan 0.000 0.428 363 P HA -0.095 nan 4.420 nan 0.000 0.221 363 P C 1.117 178.482 177.300 0.108 0.000 1.150 363 P CA 1.334 64.478 63.100 0.074 0.000 0.800 363 P CB -0.138 31.584 31.700 0.037 0.000 0.787 364 H N 0.345 119.443 119.070 0.047 0.000 2.352 364 H HA -0.095 4.392 4.556 -0.115 0.000 0.299 364 H C 1.708 177.080 175.328 0.073 0.000 1.097 364 H CA 1.782 57.874 56.048 0.073 0.000 1.311 364 H CB -0.427 29.391 29.762 0.093 0.000 1.377 364 H HN -0.191 nan 8.280 nan 0.000 0.504 365 V N 0.523 120.572 119.914 0.225 0.000 2.453 365 V HA -0.158 3.893 4.120 -0.115 0.000 0.247 365 V C 2.708 178.842 176.094 0.066 0.000 1.048 365 V CA 1.307 63.695 62.300 0.147 0.000 1.049 365 V CB -0.998 30.918 31.823 0.155 0.000 0.672 365 V HN 0.698 nan 8.190 nan 0.000 0.457 366 A N 0.719 123.578 122.820 0.066 0.000 1.908 366 A HA -0.153 4.098 4.320 -0.115 0.000 0.218 366 A C 2.404 179.991 177.584 0.005 0.000 1.181 366 A CA 2.142 54.203 52.037 0.041 0.000 0.627 366 A CB -1.228 17.800 19.000 0.046 0.000 0.818 366 A HN 0.527 nan 8.150 nan 0.000 0.445 367 G N -0.139 108.653 108.800 -0.013 0.000 2.408 367 G HA2 -0.149 3.742 3.960 -0.115 0.000 0.217 367 G HA3 -0.149 3.742 3.960 -0.115 0.000 0.217 367 G C 1.507 176.364 174.900 -0.072 0.000 1.150 367 G CA 1.021 46.096 45.100 -0.042 0.000 0.776 367 G HN 0.495 nan 8.290 nan 0.000 0.542 368 I N 1.482 121.993 120.570 -0.098 0.000 2.264 368 I HA -0.212 3.889 4.170 -0.115 0.000 0.248 368 I C 3.268 179.335 176.117 -0.083 0.000 1.111 368 I CA 0.951 62.182 61.300 -0.114 0.000 1.382 368 I CB -0.252 37.679 38.000 -0.115 0.000 1.060 368 I HN 0.243 nan 8.210 nan 0.000 0.418 369 A N 0.824 123.619 122.820 -0.042 0.000 1.978 369 A HA -0.151 4.100 4.320 -0.115 0.000 0.220 369 A C 2.529 180.076 177.584 -0.063 0.000 1.170 369 A CA 1.879 53.898 52.037 -0.030 0.000 0.636 369 A CB -0.654 18.345 19.000 -0.001 0.000 0.810 369 A HN 0.453 nan 8.150 nan 0.000 0.448 370 A N -0.248 122.532 122.820 -0.066 0.000 1.929 370 A HA 0.088 4.339 4.320 -0.115 0.000 0.216 370 A C 2.105 179.615 177.584 -0.124 0.000 1.176 370 A CA 1.169 53.160 52.037 -0.077 0.000 0.628 370 A CB -0.521 18.449 19.000 -0.049 0.000 0.816 370 A HN 0.470 nan 8.150 nan 0.000 0.444 371 L N -0.984 120.156 121.223 -0.137 0.000 1.989 371 L HA -0.221 4.050 4.340 -0.115 0.000 0.211 371 L C 2.414 179.058 176.870 -0.376 0.000 1.071 371 L CA 1.019 55.734 54.840 -0.209 0.000 0.749 371 L CB -0.740 41.209 42.059 -0.184 0.000 0.890 371 L HN 0.274 nan 8.230 nan 0.000 0.431 372 L N -0.889 120.155 121.223 -0.298 0.000 2.083 372 L HA -0.187 4.084 4.340 -0.115 0.000 0.209 372 L C 2.305 178.943 176.870 -0.386 0.000 1.083 372 L CA 1.464 56.100 54.840 -0.340 0.000 0.752 372 L CB -0.739 41.265 42.059 -0.091 0.000 0.899 372 L HN 0.161 nan 8.230 nan 0.000 0.433 373 L N -1.038 120.034 121.223 -0.252 0.000 2.179 373 L HA -0.110 4.161 4.340 -0.115 0.000 0.208 373 L C 2.471 179.178 176.870 -0.271 0.000 1.096 373 L CA 1.290 56.004 54.840 -0.210 0.000 0.779 373 L CB -1.176 40.810 42.059 -0.122 0.000 0.922 373 L HN 0.442 nan 8.230 nan 0.000 0.443 374 Q N -0.403 119.222 119.800 -0.291 0.000 2.061 374 Q HA -0.217 4.054 4.340 -0.115 0.000 0.204 374 Q C 2.116 177.824 176.000 -0.487 0.000 0.984 374 Q CA 2.124 57.751 55.803 -0.293 0.000 0.846 374 Q CB 0.074 28.693 28.738 -0.199 0.000 0.902 374 Q HN 0.468 nan 8.270 nan 0.000 0.421 375 A N -0.194 122.095 122.820 -0.884 0.000 1.969 375 A HA -0.125 4.127 4.320 -0.115 0.000 0.218 375 A C 0.059 176.879 177.584 -1.273 0.000 1.169 375 A CA 1.260 52.475 52.037 -1.370 0.000 0.635 375 A CB -0.259 17.557 19.000 -1.973 0.000 0.810 375 A HN 0.550 nan 8.150 nan 0.000 0.445 376 H N -2.105 116.507 119.070 -0.763 0.000 2.607 376 H HA 0.309 4.797 4.556 -0.114 0.000 0.248 376 H C -2.331 172.713 175.328 -0.474 0.000 1.355 376 H CA -1.467 54.104 56.048 -0.795 0.000 1.524 376 H CB 1.018 29.721 29.762 -1.765 0.000 1.563 376 H HN 0.124 nan 8.280 nan 0.000 0.509 377 P HA -0.165 nan 4.420 nan 0.000 0.222 377 P C 1.394 178.664 177.300 -0.049 0.000 1.147 377 P CA 1.236 64.260 63.100 -0.126 0.000 0.790 377 P CB 0.401 32.038 31.700 -0.106 0.000 0.780 378 S N -3.977 111.720 115.700 -0.004 0.000 2.548 378 S HA -0.001 4.401 4.470 -0.115 0.000 0.215 378 S C 0.427 175.141 174.600 0.192 0.000 0.976 378 S CA -0.464 57.781 58.200 0.075 0.000 0.908 378 S CB -0.746 62.507 63.200 0.089 0.000 0.781 378 S HN -0.023 nan 8.310 nan 0.000 0.519 379 W N 4.646 125.904 121.300 -0.070 0.000 2.264 379 W HA 0.344 4.937 4.660 -0.112 0.000 0.331 379 W C 1.164 177.596 176.519 -0.144 0.000 1.364 379 W CA -0.978 56.294 57.345 -0.121 0.000 1.253 379 W CB -0.376 28.991 29.460 -0.155 0.000 1.215 379 W HN 0.234 nan 8.180 nan 0.000 0.561 380 T N 1.537 116.096 114.554 0.008 0.000 2.766 380 T HA 0.162 4.443 4.350 -0.115 0.000 0.295 380 T C -1.630 172.957 174.700 -0.189 0.000 1.024 380 T CA -1.219 60.814 62.100 -0.111 0.000 1.018 380 T CB 0.977 69.767 68.868 -0.130 0.000 1.002 380 T HN 0.096 nan 8.240 nan 0.000 0.532 381 P HA -0.061 nan 4.420 nan 0.000 0.215 381 P C 1.133 178.285 177.300 -0.245 0.000 1.153 381 P CA 0.962 63.667 63.100 -0.658 0.000 0.853 381 P CB -0.036 30.663 31.700 -1.669 0.000 0.788 382 D N -0.711 119.679 120.400 -0.018 0.000 2.123 382 D HA -0.170 4.401 4.640 -0.115 0.000 0.196 382 D C 1.887 178.122 176.300 -0.107 0.000 0.992 382 D CA 1.243 55.331 54.000 0.145 0.000 0.833 382 D CB -0.392 40.459 40.800 0.086 0.000 0.954 382 D HN 0.028 nan 8.370 nan 0.000 0.455 383 K N 0.881 121.122 120.400 -0.266 0.000 2.057 383 K HA -0.075 4.176 4.320 -0.115 0.000 0.207 383 K C 1.972 178.227 176.600 -0.575 0.000 1.049 383 K CA 0.650 56.594 56.287 -0.571 0.000 0.931 383 K CB -0.632 31.365 32.500 -0.838 0.000 0.714 383 K HN -0.028 nan 8.250 nan 0.000 0.440 384 V N 1.200 120.975 119.914 -0.232 0.000 2.332 384 V HA -0.269 3.782 4.120 -0.115 0.000 0.248 384 V C 2.477 178.528 176.094 -0.072 0.000 1.055 384 V CA 2.235 64.507 62.300 -0.047 0.000 1.038 384 V CB -0.481 31.358 31.823 0.027 0.000 0.651 384 V HN 0.429 nan 8.190 nan 0.000 0.450 385 K N -0.467 119.933 120.400 -0.000 0.000 2.057 385 K HA -0.171 4.081 4.320 -0.115 0.000 0.206 385 K C 2.217 178.765 176.600 -0.087 0.000 1.050 385 K CA 1.868 58.188 56.287 0.055 0.000 0.935 385 K CB -0.257 32.372 32.500 0.214 0.000 0.715 385 K HN 0.502 nan 8.250 nan 0.000 0.439 386 T N 0.813 115.254 114.554 -0.188 0.000 2.674 386 T HA -0.132 4.149 4.350 -0.115 0.000 0.265 386 T C 1.858 176.385 174.700 -0.290 0.000 1.039 386 T CA 1.394 63.349 62.100 -0.241 0.000 1.150 386 T CB -0.353 68.314 68.868 -0.335 0.000 0.864 386 T HN 0.414 nan 8.240 nan 0.000 0.427 387 A N 1.247 123.766 122.820 -0.501 0.000 1.892 387 A HA -0.069 4.182 4.320 -0.115 0.000 0.218 387 A C 2.330 179.831 177.584 -0.138 0.000 1.188 387 A CA 1.430 53.145 52.037 -0.537 0.000 0.631 387 A CB -1.008 17.610 19.000 -0.636 0.000 0.822 387 A HN 0.477 nan 8.150 nan 0.000 0.447 388 L N -0.784 120.383 121.223 -0.093 0.000 2.012 388 L HA -0.215 4.056 4.340 -0.115 0.000 0.210 388 L C 2.548 179.396 176.870 -0.035 0.000 1.073 388 L CA 1.560 56.386 54.840 -0.024 0.000 0.748 388 L CB -0.446 41.614 42.059 0.001 0.000 0.891 388 L HN 0.405 nan 8.230 nan 0.000 0.431 389 I N -0.677 119.835 120.570 -0.097 0.000 2.252 389 I HA -0.245 3.856 4.170 -0.115 0.000 0.245 389 I C 2.357 178.392 176.117 -0.138 0.000 1.102 389 I CA 1.293 62.483 61.300 -0.182 0.000 1.385 389 I CB -0.174 37.599 38.000 -0.378 0.000 1.064 389 I HN 0.291 nan 8.210 nan 0.000 0.414 390 E N -0.039 120.125 120.200 -0.061 0.000 2.216 390 E HA -0.149 4.132 4.350 -0.115 0.000 0.192 390 E C 1.963 178.607 176.600 0.074 0.000 0.988 390 E CA 1.692 58.107 56.400 0.026 0.000 0.834 390 E CB 0.016 29.803 29.700 0.146 0.000 0.772 390 E HN 0.554 nan 8.360 nan 0.000 0.479 391 T N -1.427 113.182 114.554 0.091 0.000 3.065 391 T HA 0.309 4.590 4.350 -0.115 0.000 0.252 391 T C 0.917 175.613 174.700 -0.007 0.000 1.099 391 T CA 0.058 62.192 62.100 0.058 0.000 1.063 391 T CB 0.164 69.125 68.868 0.154 0.000 0.948 391 T HN 0.075 nan 8.240 nan 0.000 0.506 392 A N 2.239 125.069 122.820 0.016 0.000 2.565 392 A HA 0.234 4.485 4.320 -0.115 0.000 0.237 392 A C 0.129 177.739 177.584 0.044 0.000 1.053 392 A CA -0.227 51.834 52.037 0.040 0.000 0.755 392 A CB -0.170 18.859 19.000 0.047 0.000 0.980 392 A HN 0.436 nan 8.150 nan 0.000 0.506 393 D N 1.402 121.842 120.400 0.067 0.000 2.425 393 D HA 0.141 4.712 4.640 -0.115 0.000 0.247 393 D C 0.218 176.577 176.300 0.098 0.000 1.147 393 D CA 0.542 54.595 54.000 0.088 0.000 0.879 393 D CB 0.657 41.477 40.800 0.033 0.000 1.179 393 D HN 0.423 nan 8.370 nan 0.000 0.456 394 I N 3.172 123.847 120.570 0.174 0.000 2.270 394 I HA -0.075 4.026 4.170 -0.115 0.000 0.294 394 I C 1.775 177.903 176.117 0.020 0.000 1.164 394 I CA -0.301 61.054 61.300 0.091 0.000 1.680 394 I CB 0.108 38.162 38.000 0.090 0.000 1.494 394 I HN 0.241 nan 8.210 nan 0.000 0.767 395 V N 1.132 121.018 119.914 -0.048 0.000 3.141 395 V HA 0.015 4.066 4.120 -0.115 0.000 0.265 395 V C 0.943 176.928 176.094 -0.181 0.000 1.126 395 V CA 1.083 63.330 62.300 -0.089 0.000 1.141 395 V CB -0.633 31.177 31.823 -0.021 0.000 0.743 395 V HN 0.570 nan 8.190 nan 0.000 0.492 396 K N 0.651 120.862 120.400 -0.314 0.000 2.865 396 K HA 0.484 4.735 4.320 -0.115 0.000 0.215 396 K C -2.315 174.096 176.600 -0.314 0.000 1.120 396 K CA -2.057 53.994 56.287 -0.392 0.000 1.037 396 K CB 1.536 33.549 32.500 -0.812 0.000 1.233 396 K HN 0.051 nan 8.250 nan 0.000 0.577 397 P HA -0.174 nan 4.420 nan 0.000 0.216 397 P C 0.407 177.528 177.300 -0.297 0.000 1.153 397 P CA 1.293 64.268 63.100 -0.209 0.000 0.858 397 P CB 0.202 31.815 31.700 -0.145 0.000 0.789 398 D N -0.827 119.437 120.400 -0.226 0.000 2.378 398 D HA -0.122 4.449 4.640 -0.115 0.000 0.227 398 D C 0.936 177.177 176.300 -0.099 0.000 1.012 398 D CA 0.755 54.650 54.000 -0.175 0.000 0.905 398 D CB -0.745 40.057 40.800 0.003 0.000 0.895 398 D HN 0.273 nan 8.370 nan 0.000 0.532 399 E N -0.432 119.679 120.200 -0.148 0.000 2.660 399 E HA 0.316 4.598 4.350 -0.115 0.000 0.216 399 E C -0.030 176.542 176.600 -0.046 0.000 0.986 399 E CA -0.205 56.162 56.400 -0.054 0.000 1.037 399 E CB 1.124 30.812 29.700 -0.020 0.000 1.041 399 E HN 0.282 nan 8.360 nan 0.000 0.480 400 I N 1.164 121.658 120.570 -0.128 0.000 2.509 400 I HA 0.380 4.481 4.170 -0.115 0.000 0.293 400 I C -0.216 175.837 176.117 -0.107 0.000 1.020 400 I CA -1.041 60.218 61.300 -0.067 0.000 1.088 400 I CB 1.841 39.792 38.000 -0.081 0.000 1.267 400 I HN -0.067 nan 8.210 nan 0.000 0.430 401 A N 4.441 127.241 122.820 -0.033 0.000 2.401 401 A HA 0.536 4.787 4.320 -0.115 0.000 0.259 401 A C -0.561 177.023 177.584 0.000 0.000 1.103 401 A CA 0.299 52.355 52.037 0.031 0.000 0.789 401 A CB 0.418 19.450 19.000 0.052 0.000 1.035 401 A HN 0.766 nan 8.150 nan 0.000 0.491 402 D N -0.137 120.282 120.400 0.031 0.000 2.792 402 D HA 0.151 4.723 4.640 -0.115 0.000 0.335 402 D C 0.472 176.798 176.300 0.044 0.000 1.353 402 D CA -0.341 53.693 54.000 0.058 0.000 0.839 402 D CB 0.721 41.585 40.800 0.107 0.000 1.396 402 D HN 0.379 nan 8.370 nan 0.000 0.479 403 I N -0.486 120.107 120.570 0.038 0.000 3.749 403 I HA 0.395 4.497 4.170 -0.115 0.000 0.314 403 I C 0.699 176.782 176.117 -0.058 0.000 1.278 403 I CA 0.299 61.564 61.300 -0.058 0.000 1.158 403 I CB -0.702 37.187 38.000 -0.185 0.000 1.018 403 I HN 0.230 nan 8.210 nan 0.000 0.435 404 A N 0.618 123.439 122.820 0.001 0.000 1.993 404 A HA 0.170 4.421 4.320 -0.115 0.000 0.202 404 A C 1.602 179.092 177.584 -0.158 0.000 1.461 404 A CA 0.150 52.136 52.037 -0.086 0.000 0.824 404 A CB -0.396 18.561 19.000 -0.071 0.000 1.024 404 A HN 0.351 nan 8.150 nan 0.000 0.507 405 Y N 0.431 120.725 120.300 -0.011 0.000 2.523 405 Y HA 0.315 4.795 4.550 -0.116 0.000 0.279 405 Y C 2.064 177.987 175.900 0.038 0.000 1.139 405 Y CA 0.287 58.390 58.100 0.006 0.000 1.296 405 Y CB -0.069 38.396 38.460 0.008 0.000 1.045 405 Y HN 0.538 nan 8.280 nan 0.000 0.538 406 G N 1.228 110.127 108.800 0.165 0.000 2.622 406 G HA2 -0.433 3.458 3.960 -0.115 0.000 0.307 406 G HA3 -0.433 3.458 3.960 -0.115 0.000 0.307 406 G C 1.313 176.383 174.900 0.282 0.000 1.226 406 G CA 0.649 45.862 45.100 0.188 0.000 0.997 406 G HN 0.580 nan 8.290 nan 0.000 0.551 407 A N 0.359 123.391 122.820 0.353 0.000 2.208 407 A HA 0.609 4.860 4.320 -0.115 0.000 0.209 407 A C 2.014 179.682 177.584 0.141 0.000 1.161 407 A CA 1.916 54.107 52.037 0.257 0.000 0.782 407 A CB -0.698 18.326 19.000 0.040 0.000 0.816 407 A HN 2.885 nan 8.150 nan 0.000 0.477 408 G N -1.009 107.893 108.800 0.170 0.000 2.362 408 G HA2 0.036 3.927 3.960 -0.115 0.000 0.517 408 G HA3 0.036 3.927 3.960 -0.115 0.000 0.517 408 G C -0.549 174.443 174.900 0.154 0.000 1.256 408 G CA -0.377 44.818 45.100 0.157 0.000 1.027 408 G HN 0.498 nan 8.290 nan 0.000 0.491 409 R N 0.278 120.863 120.500 0.140 0.000 2.229 409 R HA 0.544 4.816 4.340 -0.115 0.000 0.328 409 R C 1.010 177.398 176.300 0.145 0.000 1.009 409 R CA 0.015 56.197 56.100 0.135 0.000 0.864 409 R CB 0.958 31.334 30.300 0.127 0.000 1.085 409 R HN 1.346 nan 8.270 nan 0.000 0.453 410 V N 2.337 122.346 119.914 0.158 0.000 2.901 410 V HA 0.129 4.180 4.120 -0.115 0.000 0.307 410 V C 0.055 176.280 176.094 0.218 0.000 1.084 410 V CA -0.510 61.885 62.300 0.159 0.000 1.184 410 V CB 0.746 32.673 31.823 0.175 0.000 0.941 410 V HN 0.764 nan 8.190 nan 0.000 0.493 411 N N 2.821 121.582 118.700 0.102 0.000 2.531 411 N HA 0.512 5.183 4.740 -0.115 0.000 0.268 411 N C 0.541 175.856 175.510 -0.325 0.000 1.023 411 N CA 0.090 53.164 53.050 0.040 0.000 0.896 411 N CB 1.965 40.525 38.487 0.121 0.000 1.233 411 N HN 0.944 nan 8.380 nan 0.000 0.512 412 A N 3.785 125.994 122.820 -1.017 0.000 1.930 412 A HA -0.163 4.088 4.320 -0.115 0.000 0.217 412 A C 1.674 178.895 177.584 -0.604 0.000 1.175 412 A CA 1.005 52.542 52.037 -0.833 0.000 0.627 412 A CB -0.702 17.696 19.000 -1.002 0.000 0.815 412 A HN 0.791 nan 8.150 nan 0.000 0.443 413 Y N 0.653 120.430 120.300 -0.872 0.000 2.163 413 Y HA -0.179 4.302 4.550 -0.115 0.000 0.288 413 Y C 2.307 178.291 175.900 0.140 0.000 1.136 413 Y CA 2.286 60.257 58.100 -0.215 0.000 1.147 413 Y CB -0.113 38.296 38.460 -0.086 0.000 0.987 413 Y HN 0.242 nan 8.280 nan 0.000 0.509 414 K N -0.266 120.294 120.400 0.266 0.000 2.057 414 K HA -0.116 4.136 4.320 -0.115 0.000 0.206 414 K C 2.332 179.147 176.600 0.359 0.000 1.050 414 K CA 1.004 57.554 56.287 0.440 0.000 0.935 414 K CB -0.368 32.263 32.500 0.218 0.000 0.715 414 K HN 0.373 nan 8.250 nan 0.000 0.439 415 A N 1.582 124.487 122.820 0.141 0.000 1.902 415 A HA -0.137 4.115 4.320 -0.115 0.000 0.217 415 A C 2.348 179.982 177.584 0.082 0.000 1.181 415 A CA 1.969 54.084 52.037 0.129 0.000 0.623 415 A CB -0.622 18.385 19.000 0.011 0.000 0.818 415 A HN 0.341 nan 8.150 nan 0.000 0.443 416 A N -2.099 120.642 122.820 -0.132 0.000 1.970 416 A HA 0.113 4.364 4.320 -0.115 0.000 0.216 416 A C 1.526 178.830 177.584 -0.467 0.000 1.170 416 A CA 0.989 52.795 52.037 -0.385 0.000 0.645 416 A CB -0.444 18.214 19.000 -0.569 0.000 0.816 416 A HN 0.549 nan 8.150 nan 0.000 0.447 417 Y N -2.118 118.129 120.300 -0.089 0.000 2.625 417 Y HA 0.182 4.663 4.550 -0.115 0.000 0.285 417 Y C 1.307 177.107 175.900 -0.167 0.000 1.168 417 Y CA -1.124 56.868 58.100 -0.180 0.000 1.250 417 Y CB -0.879 37.313 38.460 -0.446 0.000 1.130 417 Y HN 0.462 nan 8.280 nan 0.000 0.526 418 Y N 1.332 121.702 120.300 0.117 0.000 2.133 418 Y HA -0.388 4.093 4.550 -0.116 0.000 0.279 418 Y C 1.603 177.603 175.900 0.167 0.000 1.209 418 Y CA 2.167 60.430 58.100 0.271 0.000 1.152 418 Y CB -0.006 38.653 38.460 0.332 0.000 0.961 418 Y HN 0.129 nan 8.280 nan 0.000 0.512 419 D N -0.810 119.713 120.400 0.205 0.000 2.289 419 D HA -0.093 4.478 4.640 -0.115 0.000 0.207 419 D C 1.403 177.694 176.300 -0.016 0.000 0.966 419 D CA 0.676 54.754 54.000 0.131 0.000 0.868 419 D CB -0.318 40.638 40.800 0.259 0.000 0.943 419 D HN 0.418 nan 8.370 nan 0.000 0.514 420 N N -0.085 118.535 118.700 -0.133 0.000 2.550 420 N HA -0.099 4.573 4.740 -0.115 0.000 0.186 420 N C -0.159 175.242 175.510 -0.182 0.000 1.110 420 N CA 0.366 53.306 53.050 -0.183 0.000 0.912 420 N CB -0.043 38.301 38.487 -0.238 0.000 0.968 420 N HN 0.236 nan 8.380 nan 0.000 0.448 421 Y N 0.687 120.975 120.300 -0.020 0.000 2.320 421 Y HA 0.500 4.981 4.550 -0.114 0.000 0.324 421 Y C 0.747 176.561 175.900 -0.143 0.000 1.190 421 Y CA -2.049 56.003 58.100 -0.081 0.000 1.215 421 Y CB 0.434 38.842 38.460 -0.087 0.000 1.221 421 Y HN -0.130 nan 8.280 nan 0.000 0.486 422 A N 3.490 126.331 122.820 0.034 0.000 2.483 422 A HA 0.391 4.642 4.320 -0.115 0.000 0.238 422 A C 0.016 177.526 177.584 -0.125 0.000 1.070 422 A CA -0.205 51.795 52.037 -0.061 0.000 0.770 422 A CB 0.048 18.999 19.000 -0.082 0.000 1.008 422 A HN 0.774 nan 8.150 nan 0.000 0.497 423 K N 0.538 120.857 120.400 -0.135 0.000 2.435 423 K HA 0.710 4.961 4.320 -0.115 0.000 0.251 423 K C -2.103 174.377 176.600 -0.200 0.000 0.954 423 K CA -0.679 55.504 56.287 -0.174 0.000 0.820 423 K CB 1.503 33.912 32.500 -0.151 0.000 1.292 423 K HN 0.474 nan 8.250 nan 0.000 0.436 424 L N 1.290 122.351 121.223 -0.270 0.000 2.464 424 L HA 0.413 4.684 4.340 -0.115 0.000 0.266 424 L C -1.214 175.378 176.870 -0.463 0.000 0.965 424 L CA -0.154 54.448 54.840 -0.397 0.000 0.833 424 L CB 2.389 44.148 42.059 -0.500 0.000 1.296 424 L HN 0.604 nan 8.230 nan 0.000 0.405 425 T N 4.031 118.297 114.554 -0.481 0.000 2.786 425 T HA 0.637 4.918 4.350 -0.115 0.000 0.283 425 T C -0.799 173.616 174.700 -0.476 0.000 0.992 425 T CA -0.148 61.737 62.100 -0.359 0.000 0.954 425 T CB 0.318 69.094 68.868 -0.154 0.000 0.934 425 T HN 0.082 nan 8.240 nan 0.000 0.440 426 F N 2.391 122.298 119.950 -0.072 0.000 2.450 426 F HA 0.687 5.146 4.527 -0.113 0.000 0.332 426 F C 1.111 176.855 175.800 -0.093 0.000 1.093 426 F CA -0.781 57.101 58.000 -0.197 0.000 1.003 426 F CB 1.807 40.479 39.000 -0.548 0.000 1.151 426 F HN 0.531 nan 8.300 nan 0.000 0.474 427 T N -0.893 113.687 114.554 0.043 0.000 2.865 427 T HA 0.979 5.261 4.350 -0.115 0.000 0.294 427 T C -0.402 174.080 174.700 -0.363 0.000 1.119 427 T CA -0.639 61.344 62.100 -0.196 0.000 1.007 427 T CB 1.957 70.769 68.868 -0.095 0.000 1.225 427 T HN 1.147 nan 8.240 nan 0.000 0.515 428 G N -0.529 107.812 108.800 -0.765 0.000 2.317 428 G HA2 0.434 4.325 3.960 -0.115 0.000 0.293 428 G HA3 0.434 4.325 3.960 -0.115 0.000 0.293 428 G C -2.539 172.183 174.900 -0.296 0.000 1.287 428 G CA -0.801 44.038 45.100 -0.434 0.000 0.850 428 G HN 1.019 nan 8.290 nan 0.000 0.515 429 Y N -0.455 119.859 120.300 0.024 0.000 2.462 429 Y HA 0.742 5.250 4.550 -0.070 0.000 0.346 429 Y C -0.798 175.280 175.900 0.296 0.000 0.976 429 Y CA -1.167 57.030 58.100 0.162 0.000 1.044 429 Y CB 2.318 40.834 38.460 0.094 0.000 1.230 429 Y HN 0.738 nan 8.280 nan 0.000 0.455 430 V N 6.235 125.992 119.914 -0.261 0.000 2.540 430 V HA 0.581 4.632 4.120 -0.115 0.000 0.302 430 V C -0.625 175.042 176.094 -0.712 0.000 1.035 430 V CA -0.217 61.907 62.300 -0.294 0.000 0.873 430 V CB 1.703 33.435 31.823 -0.151 0.000 0.992 430 V HN 0.995 nan 8.190 nan 0.000 0.428 431 S N 4.686 120.171 115.700 -0.358 0.000 2.632 431 S HA 0.268 4.670 4.470 -0.115 0.000 0.267 431 S C 0.252 174.761 174.600 -0.152 0.000 1.276 431 S CA -0.327 57.748 58.200 -0.208 0.000 0.998 431 S CB 0.488 63.704 63.200 0.027 0.000 0.953 431 S HN 0.980 nan 8.310 nan 0.000 0.547 432 N N 1.399 120.044 118.700 -0.092 0.000 2.276 432 N HA -0.071 4.600 4.740 -0.115 0.000 0.279 432 N C 0.085 175.544 175.510 -0.084 0.000 1.379 432 N CA 0.842 53.845 53.050 -0.079 0.000 0.886 432 N CB -0.797 37.664 38.487 -0.044 0.000 1.199 432 N HN 0.807 nan 8.380 nan 0.000 0.493 433 K N -0.404 119.933 120.400 -0.105 0.000 3.512 433 K HA -0.139 4.112 4.320 -0.115 0.000 0.309 433 K C 0.630 177.178 176.600 -0.087 0.000 1.350 433 K CA 0.952 57.176 56.287 -0.106 0.000 0.960 433 K CB -1.752 30.681 32.500 -0.111 0.000 1.290 433 K HN 0.664 nan 8.250 nan 0.000 0.454 434 G N 0.559 109.308 108.800 -0.084 0.000 2.557 434 G HA2 0.569 4.460 3.960 -0.115 0.000 0.292 434 G HA3 0.569 4.460 3.960 -0.115 0.000 0.292 434 G C -0.176 174.676 174.900 -0.080 0.000 1.237 434 G CA 0.233 45.290 45.100 -0.071 0.000 0.978 434 G HN 0.280 nan 8.290 nan 0.000 0.498 435 S N -1.476 114.184 115.700 -0.068 0.000 2.627 435 S HA 0.724 5.126 4.470 -0.115 0.000 0.283 435 S C -1.144 173.418 174.600 -0.063 0.000 1.127 435 S CA -0.888 57.265 58.200 -0.077 0.000 0.863 435 S CB 2.431 65.585 63.200 -0.077 0.000 1.121 435 S HN 0.596 nan 8.310 nan 0.000 0.479 436 Q N 0.542 120.291 119.800 -0.084 0.000 2.359 436 Q HA 0.617 4.888 4.340 -0.115 0.000 0.274 436 Q C -1.242 174.656 176.000 -0.169 0.000 1.074 436 Q CA -0.668 55.078 55.803 -0.095 0.000 0.810 436 Q CB 2.589 31.361 28.738 0.057 0.000 1.342 436 Q HN 0.793 nan 8.270 nan 0.000 0.427 437 S N 1.073 116.609 115.700 -0.274 0.000 2.607 437 S HA 0.648 5.049 4.470 -0.115 0.000 0.303 437 S C -0.951 173.305 174.600 -0.574 0.000 1.086 437 S CA -0.708 57.325 58.200 -0.277 0.000 0.995 437 S CB 1.224 64.315 63.200 -0.181 0.000 1.084 437 S HN 0.408 nan 8.310 nan 0.000 0.507 438 H N 1.322 120.283 119.070 -0.182 0.000 2.934 438 H HA 0.290 4.776 4.556 -0.117 0.000 0.340 438 H C -0.866 174.340 175.328 -0.205 0.000 1.008 438 H CA -0.493 55.303 56.048 -0.420 0.000 1.317 438 H CB 1.302 30.331 29.762 -1.222 0.000 1.670 438 H HN 0.573 nan 8.280 nan 0.000 0.516 439 Q N 2.584 122.385 119.800 0.003 0.000 2.259 439 Q HA 0.428 4.699 4.340 -0.115 0.000 0.246 439 Q C -0.567 175.622 176.000 0.315 0.000 0.920 439 Q CA -0.578 55.280 55.803 0.092 0.000 0.895 439 Q CB 1.767 30.525 28.738 0.034 0.000 1.220 439 Q HN 0.465 nan 8.270 nan 0.000 0.439 440 F N -2.105 117.996 119.950 0.251 0.000 2.601 440 F HA 0.593 5.049 4.527 -0.118 0.000 0.309 440 F C -0.568 175.371 175.800 0.231 0.000 1.089 440 F CA -1.150 57.016 58.000 0.278 0.000 0.940 440 F CB 1.178 40.381 39.000 0.338 0.000 1.273 440 F HN 0.403 nan 8.300 nan 0.000 0.450 441 T N 1.515 116.247 114.554 0.297 0.000 2.907 441 T HA 0.744 5.026 4.350 -0.115 0.000 0.284 441 T C -0.856 174.011 174.700 0.278 0.000 1.004 441 T CA -0.552 61.670 62.100 0.203 0.000 1.063 441 T CB 1.712 70.670 68.868 0.149 0.000 0.992 441 T HN 0.988 nan 8.240 nan 0.000 0.483 442 I N 1.752 122.443 120.570 0.202 0.000 2.722 442 I HA 0.631 4.733 4.170 -0.115 0.000 0.295 442 I C -1.019 175.160 176.117 0.103 0.000 1.161 442 I CA -0.363 61.021 61.300 0.140 0.000 1.032 442 I CB 2.066 40.101 38.000 0.059 0.000 1.244 442 I HN 1.103 nan 8.210 nan 0.000 0.421 443 S N 3.396 119.132 115.700 0.061 0.000 2.607 443 S HA 0.738 5.139 4.470 -0.115 0.000 0.273 443 S C 0.195 174.812 174.600 0.027 0.000 1.148 443 S CA -0.192 58.042 58.200 0.056 0.000 0.833 443 S CB 1.451 64.688 63.200 0.062 0.000 1.130 443 S HN 1.718 nan 8.310 nan 0.000 0.470 444 G N -0.212 108.610 108.800 0.037 0.000 2.179 444 G HA2 0.110 4.001 3.960 -0.115 0.000 0.257 444 G HA3 0.110 4.001 3.960 -0.115 0.000 0.257 444 G C 0.302 175.207 174.900 0.009 0.000 1.010 444 G CA 0.146 45.263 45.100 0.029 0.000 0.736 444 G HN 1.675 nan 8.290 nan 0.000 0.513 445 A N -0.510 122.305 122.820 -0.009 0.000 2.301 445 A HA 0.788 5.039 4.320 -0.115 0.000 0.312 445 A C 1.444 179.027 177.584 -0.002 0.000 1.182 445 A CA 0.834 52.830 52.037 -0.069 0.000 0.826 445 A CB 1.243 20.140 19.000 -0.171 0.000 1.134 445 A HN 1.297 nan 8.150 nan 0.000 0.501 446 G N 0.916 109.734 108.800 0.031 0.000 2.494 446 G HA2 0.361 4.252 3.960 -0.115 0.000 0.216 446 G HA3 0.361 4.252 3.960 -0.115 0.000 0.216 446 G C 0.172 175.228 174.900 0.261 0.000 1.140 446 G CA 1.040 46.238 45.100 0.164 0.000 0.801 446 G HN 1.116 nan 8.290 nan 0.000 0.536 447 F N -1.917 118.015 119.950 -0.030 0.000 2.668 447 F HA 0.757 5.214 4.527 -0.116 0.000 0.309 447 F C -1.683 173.967 175.800 -0.249 0.000 1.117 447 F CA -1.825 56.073 58.000 -0.171 0.000 0.951 447 F CB 1.797 40.744 39.000 -0.088 0.000 1.323 447 F HN 0.011 nan 8.300 nan 0.000 0.451 448 V N 1.918 121.694 119.914 -0.231 0.000 2.808 448 V HA 0.838 4.889 4.120 -0.115 0.000 0.308 448 V C -1.085 174.956 176.094 -0.088 0.000 1.099 448 V CA 0.304 62.438 62.300 -0.276 0.000 0.920 448 V CB 2.268 33.884 31.823 -0.345 0.000 1.014 448 V HN 1.355 nan 8.190 nan 0.000 0.425 449 T N 3.264 117.800 114.554 -0.029 0.000 2.916 449 T HA 0.938 5.219 4.350 -0.115 0.000 0.292 449 T C -0.521 174.143 174.700 -0.060 0.000 1.055 449 T CA -0.296 61.789 62.100 -0.025 0.000 1.009 449 T CB 1.929 70.814 68.868 0.030 0.000 1.118 449 T HN 1.764 nan 8.240 nan 0.000 0.497 450 A N 1.516 124.318 122.820 -0.029 0.000 2.381 450 A HA 0.739 4.990 4.320 -0.115 0.000 0.299 450 A C -0.332 177.251 177.584 -0.003 0.000 1.049 450 A CA -0.816 51.215 52.037 -0.010 0.000 0.715 450 A CB 1.521 20.548 19.000 0.045 0.000 1.222 450 A HN 0.885 nan 8.150 nan 0.000 0.428 451 T N 2.540 117.085 114.554 -0.015 0.000 2.841 451 T HA 0.534 4.815 4.350 -0.115 0.000 0.285 451 T C -0.961 173.634 174.700 -0.174 0.000 0.991 451 T CA -0.303 61.727 62.100 -0.117 0.000 0.966 451 T CB 1.178 69.938 68.868 -0.181 0.000 0.962 451 T HN 0.790 nan 8.240 nan 0.000 0.438 452 L N 4.382 125.493 121.223 -0.187 0.000 2.313 452 L HA 0.699 4.970 4.340 -0.115 0.000 0.283 452 L C -1.766 175.046 176.870 -0.098 0.000 1.013 452 L CA -0.583 54.269 54.840 0.020 0.000 0.816 452 L CB 0.315 42.484 42.059 0.183 0.000 1.236 452 L HN 0.596 nan 8.230 nan 0.000 0.419 453 Y N 3.402 123.956 120.300 0.424 0.000 2.549 453 Y HA 0.754 5.235 4.550 -0.115 0.000 0.339 453 Y C -0.717 175.563 175.900 0.633 0.000 1.053 453 Y CA -0.343 57.958 58.100 0.335 0.000 1.105 453 Y CB 1.559 40.104 38.460 0.141 0.000 1.258 453 Y HN 0.762 nan 8.280 nan 0.000 0.478 454 W N -0.306 121.242 121.300 0.414 0.000 3.066 454 W HA 0.439 5.061 4.660 -0.064 0.000 0.330 454 W C -0.438 176.297 176.519 0.360 0.000 1.253 454 W CA -0.870 56.699 57.345 0.372 0.000 1.187 454 W CB 0.597 30.263 29.460 0.344 0.000 1.434 454 W HN 0.440 nan 8.180 nan 0.000 0.572 455 D N 0.040 120.719 120.400 0.465 0.000 2.137 455 D HA -0.100 4.471 4.640 -0.115 0.000 0.202 455 D C 0.214 176.633 176.300 0.199 0.000 0.970 455 D CA 0.783 54.944 54.000 0.268 0.000 0.837 455 D CB -0.524 40.406 40.800 0.217 0.000 0.981 455 D HN 0.284 nan 8.370 nan 0.000 0.475 456 N N 0.816 119.714 118.700 0.331 0.000 2.415 456 N HA 0.005 4.677 4.740 -0.115 0.000 0.250 456 N C 0.865 176.370 175.510 -0.009 0.000 1.127 456 N CA 0.220 53.379 53.050 0.181 0.000 0.945 456 N CB 0.862 39.487 38.487 0.231 0.000 1.196 456 N HN 0.154 nan 8.380 nan 0.000 0.499 457 S N 1.491 116.950 115.700 -0.403 0.000 2.474 457 S HA -0.040 4.361 4.470 -0.115 0.000 0.235 457 S C 1.685 176.012 174.600 -0.455 0.000 0.997 457 S CA 0.762 58.303 58.200 -1.099 0.000 0.949 457 S CB -0.157 62.482 63.200 -0.936 0.000 0.766 457 S HN 0.486 nan 8.310 nan 0.000 0.517 458 G N 0.356 109.072 108.800 -0.141 0.000 2.813 458 G HA2 0.260 4.151 3.960 -0.115 0.000 0.209 458 G HA3 0.260 4.151 3.960 -0.115 0.000 0.209 458 G C 0.228 175.180 174.900 0.087 0.000 1.150 458 G CA -0.121 44.974 45.100 -0.009 0.000 0.785 458 G HN 0.502 nan 8.290 nan 0.000 0.535 459 S N 0.086 115.895 115.700 0.182 0.000 2.509 459 S HA 0.401 4.802 4.470 -0.115 0.000 0.297 459 S C -1.302 173.532 174.600 0.391 0.000 1.118 459 S CA -0.537 57.802 58.200 0.232 0.000 1.074 459 S CB 2.013 65.320 63.200 0.178 0.000 1.038 459 S HN 0.210 nan 8.310 nan 0.000 0.498 460 D N 2.689 123.218 120.400 0.215 0.000 2.427 460 D HA 0.444 5.015 4.640 -0.115 0.000 0.226 460 D C -1.161 175.105 176.300 -0.056 0.000 1.076 460 D CA -0.374 53.752 54.000 0.211 0.000 0.849 460 D CB 0.255 41.180 40.800 0.208 0.000 1.052 460 D HN 0.093 nan 8.370 nan 0.000 0.515 461 L N 3.338 124.277 121.223 -0.474 0.000 2.331 461 L HA 0.504 4.775 4.340 -0.115 0.000 0.275 461 L C 0.288 176.926 176.870 -0.388 0.000 1.022 461 L CA -0.485 53.951 54.840 -0.673 0.000 0.812 461 L CB 1.689 42.935 42.059 -1.356 0.000 1.257 461 L HN 0.300 nan 8.230 nan 0.000 0.435 462 D N 1.036 121.333 120.400 -0.171 0.000 2.423 462 D HA 0.655 5.226 4.640 -0.115 0.000 0.235 462 D C -1.321 174.931 176.300 -0.079 0.000 1.011 462 D CA -0.320 53.642 54.000 -0.062 0.000 0.963 462 D CB 2.664 43.524 40.800 0.099 0.000 1.349 462 D HN 0.157 nan 8.370 nan 0.000 0.508 463 L N 1.217 122.305 121.223 -0.225 0.000 2.410 463 L HA 0.476 4.748 4.340 -0.115 0.000 0.270 463 L C -1.918 174.732 176.870 -0.367 0.000 0.983 463 L CA -0.480 54.278 54.840 -0.137 0.000 0.822 463 L CB 1.400 43.418 42.059 -0.069 0.000 1.285 463 L HN 0.313 nan 8.230 nan 0.000 0.409 464 Y N 4.540 124.870 120.300 0.050 0.000 2.512 464 Y HA 0.718 5.191 4.550 -0.128 0.000 0.348 464 Y C -0.978 174.878 175.900 -0.072 0.000 0.990 464 Y CA -0.813 57.268 58.100 -0.032 0.000 1.033 464 Y CB 2.258 40.714 38.460 -0.006 0.000 1.259 464 Y HN 0.524 nan 8.280 nan 0.000 0.461 465 L N 3.234 124.391 121.223 -0.111 0.000 2.385 465 L HA 0.624 4.895 4.340 -0.115 0.000 0.273 465 L C -2.046 174.677 176.870 -0.245 0.000 0.990 465 L CA -0.916 53.931 54.840 0.011 0.000 0.821 465 L CB 0.948 43.092 42.059 0.141 0.000 1.279 465 L HN 0.530 nan 8.230 nan 0.000 0.412 466 Y N 2.390 122.771 120.300 0.136 0.000 2.391 466 Y HA 0.460 4.937 4.550 -0.121 0.000 0.341 466 Y C -0.124 175.511 175.900 -0.441 0.000 0.965 466 Y CA -1.065 56.974 58.100 -0.101 0.000 1.067 466 Y CB 1.461 39.861 38.460 -0.100 0.000 1.199 466 Y HN 0.736 nan 8.280 nan 0.000 0.450 467 D N 2.538 122.531 120.400 -0.678 0.000 2.414 467 D HA 0.153 4.725 4.640 -0.115 0.000 0.251 467 D C -2.213 173.506 176.300 -0.968 0.000 1.252 467 D CA -2.224 50.886 54.000 -1.483 0.000 0.999 467 D CB 0.391 40.517 40.800 -1.124 0.000 1.093 467 D HN 0.179 nan 8.370 nan 0.000 0.515 468 P HA -0.021 nan 4.420 nan 0.000 0.230 468 P C 0.465 177.578 177.300 -0.312 0.000 1.158 468 P CA 0.677 63.469 63.100 -0.515 0.000 0.769 468 P CB 0.057 31.537 31.700 -0.366 0.000 0.807 469 N N -0.963 117.560 118.700 -0.295 0.000 2.515 469 N HA 0.017 4.688 4.740 -0.115 0.000 0.185 469 N C 1.398 176.811 175.510 -0.162 0.000 1.109 469 N CA 1.228 54.166 53.050 -0.186 0.000 0.903 469 N CB -0.366 38.033 38.487 -0.148 0.000 0.969 469 N HN 0.112 nan 8.380 nan 0.000 0.450 470 G N 0.451 109.136 108.800 -0.190 0.000 2.141 470 G HA2 -0.238 3.653 3.960 -0.115 0.000 0.242 470 G HA3 -0.238 3.653 3.960 -0.115 0.000 0.242 470 G C -0.243 174.664 174.900 0.012 0.000 0.982 470 G CA -0.345 44.680 45.100 -0.126 0.000 0.662 470 G HN 0.266 nan 8.290 nan 0.000 0.527 471 N N 0.626 119.317 118.700 -0.015 0.000 2.456 471 N HA 0.332 5.003 4.740 -0.115 0.000 0.288 471 N C 0.180 175.716 175.510 0.043 0.000 1.059 471 N CA -0.361 52.717 53.050 0.047 0.000 0.946 471 N CB 1.215 39.680 38.487 -0.038 0.000 1.150 471 N HN 0.521 nan 8.380 nan 0.000 0.479 472 Q N 1.548 121.378 119.800 0.050 0.000 2.271 472 Q HA 0.080 4.351 4.340 -0.115 0.000 0.273 472 Q C 0.634 176.572 176.000 -0.103 0.000 1.051 472 Q CA -0.032 55.638 55.803 -0.221 0.000 0.901 472 Q CB 0.565 29.222 28.738 -0.136 0.000 1.174 472 Q HN 0.602 nan 8.270 nan 0.000 0.385 473 V N 0.166 119.997 119.914 -0.139 0.000 3.605 473 V HA 0.391 4.442 4.120 -0.115 0.000 0.284 473 V C -0.199 175.927 176.094 0.053 0.000 1.386 473 V CA 0.260 62.522 62.300 -0.063 0.000 1.053 473 V CB 0.904 32.523 31.823 -0.340 0.000 0.857 473 V HN 0.681 nan 8.190 nan 0.000 0.436 474 D N -0.454 119.938 120.400 -0.015 0.000 2.648 474 D HA 0.504 5.075 4.640 -0.115 0.000 0.244 474 D C -1.485 174.718 176.300 -0.163 0.000 1.244 474 D CA -0.287 53.640 54.000 -0.121 0.000 0.772 474 D CB 2.267 43.032 40.800 -0.058 0.000 1.379 474 D HN 0.337 nan 8.370 nan 0.000 0.428 475 Y N -1.053 119.090 120.300 -0.262 0.000 2.644 475 Y HA 0.788 5.268 4.550 -0.116 0.000 0.338 475 Y C -1.049 174.515 175.900 -0.560 0.000 1.119 475 Y CA -1.157 56.632 58.100 -0.518 0.000 1.060 475 Y CB 1.742 39.851 38.460 -0.586 0.000 1.294 475 Y HN 0.175 nan 8.280 nan 0.000 0.472 476 S N 1.662 117.072 115.700 -0.482 0.000 2.680 476 S HA 0.412 4.813 4.470 -0.115 0.000 0.262 476 S C -1.714 172.758 174.600 -0.213 0.000 1.138 476 S CA -0.609 57.389 58.200 -0.337 0.000 1.072 476 S CB -0.369 62.718 63.200 -0.190 0.000 1.097 476 S HN 0.959 nan 8.310 nan 0.000 0.468 477 Y N 1.613 121.889 120.300 -0.039 0.000 2.555 477 Y HA 0.477 4.956 4.550 -0.118 0.000 0.317 477 Y C 0.307 176.130 175.900 -0.129 0.000 0.928 477 Y CA -1.019 57.018 58.100 -0.106 0.000 1.116 477 Y CB -0.178 38.203 38.460 -0.132 0.000 1.169 477 Y HN 0.433 nan 8.280 nan 0.000 0.627 478 T N 0.812 115.430 114.554 0.106 0.000 2.903 478 T HA 0.300 4.581 4.350 -0.115 0.000 0.314 478 T C 1.291 175.886 174.700 -0.176 0.000 1.078 478 T CA 0.668 62.761 62.100 -0.012 0.000 1.114 478 T CB 1.192 70.065 68.868 0.008 0.000 0.987 478 T HN 0.707 nan 8.240 nan 0.000 0.548 479 A N 3.612 126.138 122.820 -0.489 0.000 2.169 479 A HA 0.224 4.476 4.320 -0.115 0.000 0.212 479 A C 0.038 177.348 177.584 -0.457 0.000 1.153 479 A CA 0.455 52.138 52.037 -0.591 0.000 0.756 479 A CB -0.224 18.275 19.000 -0.834 0.000 0.813 479 A HN 0.829 nan 8.150 nan 0.000 0.471 480 Y N -1.246 119.068 120.300 0.023 0.000 2.331 480 Y HA 0.420 4.907 4.550 -0.105 0.000 0.338 480 Y C -0.111 175.797 175.900 0.012 0.000 0.976 480 Y CA -1.267 56.843 58.100 0.017 0.000 1.137 480 Y CB 0.538 38.956 38.460 -0.069 0.000 1.172 480 Y HN 0.265 nan 8.280 nan 0.000 0.478 481 Y N 2.712 123.069 120.300 0.096 0.000 2.526 481 Y HA 0.443 4.921 4.550 -0.120 0.000 0.330 481 Y C 0.657 176.453 175.900 -0.173 0.000 1.156 481 Y CA 0.890 58.985 58.100 -0.009 0.000 1.419 481 Y CB 0.684 39.148 38.460 0.006 0.000 1.250 481 Y HN 0.803 nan 8.280 nan 0.000 0.540 482 G N 4.636 112.727 108.800 -1.181 0.000 4.227 482 G HA2 0.136 4.027 3.960 -0.115 0.000 0.200 482 G HA3 0.136 4.027 3.960 -0.115 0.000 0.200 482 G C -0.706 173.749 174.900 -0.743 0.000 0.920 482 G CA 0.183 44.632 45.100 -1.085 0.000 0.953 482 G HN 0.954 nan 8.290 nan 0.000 0.323 483 F N -0.609 119.032 119.950 -0.515 0.000 2.878 483 F HA 0.823 5.281 4.527 -0.114 0.000 0.322 483 F C -1.774 173.996 175.800 -0.050 0.000 1.154 483 F CA -1.498 56.291 58.000 -0.352 0.000 0.896 483 F CB 0.678 39.447 39.000 -0.385 0.000 1.313 483 F HN -0.009 nan 8.300 nan 0.000 0.451 484 E N 0.805 121.198 120.200 0.322 0.000 2.336 484 E HA 0.564 4.845 4.350 -0.115 0.000 0.267 484 E C -1.743 174.968 176.600 0.185 0.000 0.906 484 E CA -1.050 55.482 56.400 0.219 0.000 0.781 484 E CB 2.693 32.480 29.700 0.144 0.000 1.261 484 E HN 0.636 nan 8.360 nan 0.000 0.436 485 K N 1.000 121.465 120.400 0.108 0.000 2.601 485 K HA 0.367 4.618 4.320 -0.115 0.000 0.249 485 K C -1.227 175.356 176.600 -0.029 0.000 0.966 485 K CA -0.572 55.745 56.287 0.051 0.000 0.827 485 K CB 0.993 33.559 32.500 0.111 0.000 1.178 485 K HN 0.386 nan 8.250 nan 0.000 0.437 486 V N 0.035 119.928 119.914 -0.036 0.000 3.155 486 V HA 1.068 5.119 4.120 -0.115 0.000 0.313 486 V C 0.047 176.122 176.094 -0.032 0.000 1.162 486 V CA -0.150 62.116 62.300 -0.057 0.000 1.048 486 V CB 1.394 33.188 31.823 -0.048 0.000 1.092 486 V HN 0.935 nan 8.190 nan 0.000 0.447 487 G N -0.583 108.203 108.800 -0.023 0.000 2.315 487 G HA2 0.511 4.402 3.960 -0.115 0.000 0.294 487 G HA3 0.511 4.402 3.960 -0.115 0.000 0.294 487 G C -2.515 172.385 174.900 -0.001 0.000 1.300 487 G CA -0.374 44.697 45.100 -0.049 0.000 0.843 487 G HN 1.417 nan 8.290 nan 0.000 0.527 488 Y N -1.026 119.058 120.300 -0.360 0.000 2.558 488 Y HA 0.646 5.127 4.550 -0.115 0.000 0.333 488 Y C -1.440 174.131 175.900 -0.548 0.000 1.125 488 Y CA -1.085 56.822 58.100 -0.321 0.000 1.039 488 Y CB 1.896 40.297 38.460 -0.099 0.000 1.331 488 Y HN 0.627 nan 8.280 nan 0.000 0.456 489 Y N 3.458 123.622 120.300 -0.227 0.000 2.342 489 Y HA 0.272 4.754 4.550 -0.114 0.000 0.334 489 Y C 0.409 176.307 175.900 -0.003 0.000 1.067 489 Y CA -1.152 56.904 58.100 -0.073 0.000 1.128 489 Y CB 0.924 39.315 38.460 -0.115 0.000 1.200 489 Y HN 0.657 nan 8.280 nan 0.000 0.464 490 N N 1.028 119.840 118.700 0.186 0.000 2.705 490 N HA -0.146 4.525 4.740 -0.115 0.000 0.255 490 N C -2.836 172.828 175.510 0.257 0.000 1.008 490 N CA 0.203 53.359 53.050 0.178 0.000 0.742 490 N CB -1.194 37.390 38.487 0.161 0.000 0.906 490 N HN 0.374 nan 8.380 nan 0.000 0.541 491 P HA 0.012 nan 4.420 nan 0.000 0.267 491 P C 0.484 177.994 177.300 0.351 0.000 1.209 491 P CA 0.249 63.548 63.100 0.332 0.000 0.763 491 P CB 0.565 32.119 31.700 -0.243 0.000 0.816 492 T N 1.676 116.511 114.554 0.469 0.000 2.928 492 T HA 0.303 4.584 4.350 -0.115 0.000 0.305 492 T C 0.520 175.442 174.700 0.371 0.000 1.035 492 T CA -0.456 61.833 62.100 0.315 0.000 1.145 492 T CB -0.044 68.944 68.868 0.201 0.000 0.963 492 T HN 0.497 nan 8.240 nan 0.000 0.545 493 A N 3.391 126.348 122.820 0.227 0.000 2.483 493 A HA 0.642 4.893 4.320 -0.115 0.000 0.238 493 A C 1.140 178.845 177.584 0.202 0.000 1.070 493 A CA 0.350 52.509 52.037 0.203 0.000 0.770 493 A CB -0.730 18.343 19.000 0.120 0.000 1.008 493 A HN 2.038 nan 8.150 nan 0.000 0.497 494 G N -0.216 108.712 108.800 0.212 0.000 2.339 494 G HA2 0.372 4.263 3.960 -0.115 0.000 0.275 494 G HA3 0.372 4.263 3.960 -0.115 0.000 0.275 494 G C -0.591 174.404 174.900 0.158 0.000 1.323 494 G CA -0.169 45.006 45.100 0.125 0.000 0.927 494 G HN 1.030 nan 8.290 nan 0.000 0.486 495 T N 1.222 115.788 114.554 0.021 0.000 2.733 495 T HA 0.537 4.819 4.350 -0.115 0.000 0.294 495 T C -0.811 173.800 174.700 -0.149 0.000 0.956 495 T CA 0.243 62.328 62.100 -0.024 0.000 0.987 495 T CB 0.408 69.251 68.868 -0.042 0.000 0.920 495 T HN 0.407 nan 8.240 nan 0.000 0.470 496 W N 1.778 122.761 121.300 -0.528 0.000 2.576 496 W HA 0.574 5.163 4.660 -0.118 0.000 0.360 496 W C 0.251 176.475 176.519 -0.491 0.000 1.109 496 W CA -0.626 56.368 57.345 -0.584 0.000 1.237 496 W CB 1.129 30.017 29.460 -0.953 0.000 1.369 496 W HN 0.346 nan 8.180 nan 0.000 0.609 497 T N 2.723 117.310 114.554 0.055 0.000 2.848 497 T HA 0.554 4.835 4.350 -0.115 0.000 0.285 497 T C -0.626 174.306 174.700 0.388 0.000 0.995 497 T CA -0.627 61.566 62.100 0.155 0.000 0.970 497 T CB 0.723 69.622 68.868 0.051 0.000 0.976 497 T HN 0.270 nan 8.240 nan 0.000 0.441 498 I N 0.134 120.941 120.570 0.395 0.000 2.437 498 I HA 0.742 4.843 4.170 -0.115 0.000 0.298 498 I C -0.242 176.049 176.117 0.290 0.000 0.984 498 I CA -0.773 60.760 61.300 0.388 0.000 1.214 498 I CB 1.213 39.441 38.000 0.380 0.000 1.365 498 I HN 0.369 nan 8.210 nan 0.000 0.469 499 K N 4.812 125.414 120.400 0.337 0.000 2.345 499 K HA 0.667 4.918 4.320 -0.115 0.000 0.255 499 K C -1.681 175.026 176.600 0.179 0.000 0.934 499 K CA -0.729 55.696 56.287 0.230 0.000 0.801 499 K CB 2.050 34.714 32.500 0.274 0.000 1.137 499 K HN 0.642 nan 8.250 nan 0.000 0.424 500 V N 4.880 124.793 119.914 -0.002 0.000 2.347 500 V HA 0.331 4.382 4.120 -0.115 0.000 0.280 500 V C -0.622 175.393 176.094 -0.133 0.000 1.021 500 V CA -0.773 61.431 62.300 -0.160 0.000 0.847 500 V CB 1.397 32.868 31.823 -0.586 0.000 0.990 500 V HN 0.506 nan 8.190 nan 0.000 0.444 501 V N 3.945 123.836 119.914 -0.038 0.000 2.448 501 V HA 0.384 4.435 4.120 -0.115 0.000 0.295 501 V C 0.375 176.426 176.094 -0.071 0.000 1.025 501 V CA -0.480 61.816 62.300 -0.006 0.000 0.859 501 V CB 2.118 34.030 31.823 0.149 0.000 0.988 501 V HN 0.852 nan 8.190 nan 0.000 0.431 502 S N 3.818 119.454 115.700 -0.108 0.000 2.414 502 S HA 0.144 4.545 4.470 -0.115 0.000 0.290 502 S C 0.651 175.235 174.600 -0.027 0.000 1.160 502 S CA -0.186 57.944 58.200 -0.116 0.000 1.069 502 S CB -0.048 63.065 63.200 -0.145 0.000 1.012 502 S HN 0.696 nan 8.310 nan 0.000 0.510 503 Y N 4.791 125.034 120.300 -0.095 0.000 2.220 503 Y HA 0.194 4.702 4.550 -0.070 0.000 0.291 503 Y C 1.045 176.909 175.900 -0.059 0.000 1.129 503 Y CA 1.277 59.342 58.100 -0.059 0.000 1.161 503 Y CB 0.145 38.577 38.460 -0.048 0.000 0.997 503 Y HN 0.632 nan 8.280 nan 0.000 0.522 504 S N -0.129 115.571 115.700 0.000 0.000 2.626 504 S HA 0.534 4.935 4.470 -0.115 0.000 0.275 504 S C -0.770 173.821 174.600 -0.014 0.000 1.175 504 S CA -0.105 58.063 58.200 -0.054 0.000 0.982 504 S CB 0.504 63.712 63.200 0.014 0.000 1.093 504 S HN 1.105 nan 8.310 nan 0.000 0.472 505 G N 2.785 111.561 108.800 -0.040 0.000 2.690 505 G HA2 0.059 3.950 3.960 -0.115 0.000 0.686 505 G HA3 0.059 3.950 3.960 -0.115 0.000 0.686 505 G C -0.364 174.497 174.900 -0.065 0.000 1.277 505 G CA -0.323 44.765 45.100 -0.020 0.000 0.799 505 G HN 1.765 nan 8.290 nan 0.000 0.613 506 S N 0.035 115.704 115.700 -0.053 0.000 2.687 506 S HA 1.066 5.467 4.470 -0.115 0.000 0.283 506 S C 0.343 174.901 174.600 -0.070 0.000 1.170 506 S CA 0.620 58.721 58.200 -0.164 0.000 1.008 506 S CB 2.212 65.326 63.200 -0.144 0.000 1.026 506 S HN 2.660 nan 8.310 nan 0.000 0.541 507 A N 1.114 123.840 122.820 -0.158 0.000 2.597 507 A HA 0.573 4.824 4.320 -0.115 0.000 0.292 507 A C -1.346 176.366 177.584 0.213 0.000 1.057 507 A CA -1.037 51.083 52.037 0.138 0.000 0.674 507 A CB 0.643 19.790 19.000 0.245 0.000 1.278 507 A HN 0.767 nan 8.150 nan 0.000 0.416 508 N N 0.770 119.703 118.700 0.389 0.000 2.499 508 N HA 0.567 5.239 4.740 -0.115 0.000 0.281 508 N C -0.972 174.775 175.510 0.396 0.000 1.098 508 N CA 0.438 53.698 53.050 0.351 0.000 0.979 508 N CB 1.049 39.697 38.487 0.268 0.000 1.121 508 N HN 0.693 nan 8.380 nan 0.000 0.466 509 Y N -1.077 119.401 120.300 0.296 0.000 2.605 509 Y HA 0.552 5.032 4.550 -0.115 0.000 0.343 509 Y C -0.744 175.334 175.900 0.296 0.000 1.036 509 Y CA -1.155 57.151 58.100 0.344 0.000 1.065 509 Y CB 1.446 40.074 38.460 0.280 0.000 1.288 509 Y HN 0.383 nan 8.280 nan 0.000 0.481 510 Q N 1.774 121.908 119.800 0.556 0.000 2.289 510 Q HA 0.693 4.964 4.340 -0.115 0.000 0.270 510 Q C -2.399 173.898 176.000 0.494 0.000 1.038 510 Q CA -0.943 55.108 55.803 0.414 0.000 0.812 510 Q CB 2.842 31.752 28.738 0.286 0.000 1.300 510 Q HN 0.802 nan 8.270 nan 0.000 0.427 511 V N 3.526 123.683 119.914 0.405 0.000 2.444 511 V HA 0.346 4.397 4.120 -0.115 0.000 0.294 511 V C -1.010 175.196 176.094 0.187 0.000 1.022 511 V CA -0.783 61.702 62.300 0.308 0.000 0.850 511 V CB 1.813 33.845 31.823 0.348 0.000 0.992 511 V HN 0.765 nan 8.190 nan 0.000 0.426 512 D N 3.726 124.218 120.400 0.153 0.000 2.274 512 D HA 0.439 5.010 4.640 -0.115 0.000 0.239 512 D C -0.306 175.985 176.300 -0.014 0.000 1.104 512 D CA -0.055 53.981 54.000 0.059 0.000 0.840 512 D CB 2.155 43.033 40.800 0.130 0.000 1.100 512 D HN 0.245 nan 8.370 nan 0.000 0.477 513 V N 2.586 122.420 119.914 -0.132 0.000 2.427 513 V HA 0.450 4.501 4.120 -0.115 0.000 0.286 513 V C 0.270 176.225 176.094 -0.233 0.000 1.034 513 V CA -0.666 61.492 62.300 -0.237 0.000 0.893 513 V CB 1.851 33.395 31.823 -0.464 0.000 0.982 513 V HN 0.250 nan 8.190 nan 0.000 0.452 514 V N 3.468 123.259 119.914 -0.204 0.000 2.709 514 V HA 0.771 4.822 4.120 -0.115 0.000 0.308 514 V C -0.292 175.610 176.094 -0.321 0.000 1.062 514 V CA -0.248 61.938 62.300 -0.191 0.000 0.901 514 V CB 2.087 33.881 31.823 -0.049 0.000 1.003 514 V HN 0.906 nan 8.190 nan 0.000 0.425 515 S N 1.353 116.775 115.700 -0.463 0.000 2.550 515 S HA 0.371 4.772 4.470 -0.115 0.000 0.270 515 S C 0.003 174.159 174.600 -0.740 0.000 1.145 515 S CA -0.271 57.429 58.200 -0.834 0.000 0.852 515 S CB 1.963 64.847 63.200 -0.527 0.000 1.119 515 S HN 0.976 nan 8.310 nan 0.000 0.465 516 D N 2.003 121.775 120.400 -1.046 0.000 2.349 516 D HA 0.172 4.743 4.640 -0.115 0.000 0.224 516 D C 0.879 177.098 176.300 -0.136 0.000 1.029 516 D CA 0.158 53.989 54.000 -0.282 0.000 0.879 516 D CB -0.330 40.444 40.800 -0.044 0.000 0.906 516 D HN 0.491 nan 8.370 nan 0.000 0.528 517 G N 0.222 108.893 108.800 -0.215 0.000 2.543 517 G HA2 0.417 4.309 3.960 -0.115 0.000 0.267 517 G HA3 0.417 4.309 3.960 -0.115 0.000 0.267 517 G C -0.406 174.458 174.900 -0.060 0.000 1.406 517 G CA -0.296 44.743 45.100 -0.100 0.000 1.048 517 G HN 0.243 nan 8.290 nan 0.000 0.548 518 S N -0.903 114.783 115.700 -0.023 0.000 2.525 518 S HA 0.637 5.039 4.470 -0.115 0.000 0.278 518 S C -0.463 174.142 174.600 0.008 0.000 1.234 518 S CA -0.648 57.550 58.200 -0.005 0.000 1.058 518 S CB 1.264 64.475 63.200 0.018 0.000 0.983 518 S HN 0.409 nan 8.310 nan 0.000 0.495 519 L N 2.763 123.988 121.223 0.002 0.000 2.341 519 L HA 0.775 5.046 4.340 -0.115 0.000 0.278 519 L C 0.640 177.551 176.870 0.069 0.000 1.005 519 L CA -0.422 54.438 54.840 0.034 0.000 0.818 519 L CB 1.857 43.874 42.059 -0.069 0.000 1.259 519 L HN 1.008 nan 8.230 nan 0.000 0.418 520 G N 2.167 111.058 108.800 0.152 0.000 2.975 520 G HA2 0.616 4.507 3.960 -0.115 0.000 0.291 520 G HA3 0.616 4.507 3.960 -0.115 0.000 0.291 520 G C -1.697 173.335 174.900 0.220 0.000 1.334 520 G CA -0.364 44.822 45.100 0.142 0.000 0.843 520 G HN 0.455 nan 8.290 nan 0.000 0.548 521 Q N 0.117 120.028 119.800 0.185 0.000 2.394 521 Q HA 0.467 4.738 4.340 -0.115 0.000 0.273 521 Q C -2.108 173.982 176.000 0.149 0.000 1.089 521 Q CA -1.490 54.443 55.803 0.217 0.000 0.812 521 Q CB 2.606 31.481 28.738 0.228 0.000 1.353 521 Q HN 0.460 nan 8.270 nan 0.000 0.438 522 P HA 0.000 nan 4.420 nan 0.000 0.216 522 P CA 0.000 63.151 63.100 0.086 0.000 0.800 522 P CB 0.000 31.739 31.700 0.064 0.000 0.726