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 3pla_1_M DATA FIRST_RESID 5 DATA SEQUENCE ITVKQTNMEN IYECEFNDGS FRLCTRNLVP NFNVYGERLI KYEGVEYREW DATA SEQUENCE NAFRSKLAGA ILKGLKTNPI RKGTKVLYLG AASGTTISHV SDIIELNGKA DATA SEQUENCE YGVEFSPRVV RELLLVAQRR PNIFPLLADA RFPQSYKSVV ENVDVLYVDI DATA SEQUENCE AQPDQTDIAI YNAKFFLKVN GDMLLVIKAR SIDVTKDPKE IYKTEVEKLE DATA SEQUENCE NSNFETIQII NLDPYDKDHA IVLSKYK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 175.929 176.117 -0.313 0.000 1.063 5 I CA 0.000 61.159 61.300 -0.235 0.000 1.566 5 I CB 0.000 37.901 38.000 -0.165 0.000 1.214 6 T N 3.383 117.588 114.554 -0.581 0.000 3.193 6 T HA 0.516 4.866 4.350 0.000 0.000 0.332 6 T C -1.116 173.024 174.700 -0.934 0.000 1.208 6 T CA -0.581 61.040 62.100 -0.799 0.000 1.080 6 T CB 2.405 71.017 68.868 -0.426 0.000 1.180 6 T HN 0.271 nan 8.240 nan 0.000 0.469 7 V N 3.881 123.028 119.914 -1.279 0.000 2.495 7 V HA 0.765 4.885 4.120 0.000 0.000 0.298 7 V C -0.348 175.495 176.094 -0.417 0.000 1.031 7 V CA -0.852 60.964 62.300 -0.807 0.000 0.871 7 V CB 1.749 33.018 31.823 -0.924 0.000 0.988 7 V HN 0.946 nan 8.190 nan 0.000 0.432 8 K N 2.750 123.035 120.400 -0.192 0.000 2.532 8 K HA 0.691 5.011 4.320 0.000 0.000 0.265 8 K C -0.912 175.792 176.600 0.174 0.000 0.948 8 K CA -1.035 55.267 56.287 0.026 0.000 0.842 8 K CB 2.296 34.799 32.500 0.005 0.000 1.392 8 K HN 0.424 nan 8.250 nan 0.000 0.436 9 Q N 1.225 121.155 119.800 0.215 0.000 2.428 9 Q HA 0.097 4.437 4.340 0.000 0.000 0.276 9 Q C -0.424 175.567 176.000 -0.015 0.000 1.059 9 Q CA 0.741 56.572 55.803 0.048 0.000 0.923 9 Q CB 0.775 29.538 28.738 0.042 0.000 1.283 9 Q HN 0.776 nan 8.270 nan 0.000 0.447 10 T N -0.704 113.793 114.554 -0.095 0.000 2.905 10 T HA 0.358 4.708 4.350 0.000 0.000 0.283 10 T C 0.694 175.368 174.700 -0.044 0.000 1.031 10 T CA -0.655 61.420 62.100 -0.042 0.000 1.002 10 T CB 0.669 69.520 68.868 -0.028 0.000 1.200 10 T HN 0.632 nan 8.240 nan 0.000 0.560 11 N N -0.075 118.612 118.700 -0.021 0.000 2.334 11 N HA -0.042 4.698 4.740 0.000 0.000 0.187 11 N C 0.262 175.761 175.510 -0.017 0.000 1.016 11 N CA 1.060 54.102 53.050 -0.014 0.000 0.879 11 N CB -0.621 37.862 38.487 -0.006 0.000 0.965 11 N HN 0.589 nan 8.380 nan 0.000 0.438 12 M N 0.718 120.301 119.600 -0.028 0.000 2.336 12 M HA 0.171 4.652 4.480 0.000 0.000 0.342 12 M C 0.164 176.426 176.300 -0.063 0.000 1.128 12 M CA -0.384 54.903 55.300 -0.021 0.000 1.016 12 M CB 2.293 34.898 32.600 0.009 0.000 1.665 12 M HN -0.127 nan 8.290 nan 0.000 0.445 13 E N 2.367 122.543 120.200 -0.040 0.000 2.481 13 E HA -0.094 4.256 4.350 0.000 0.000 0.263 13 E C -0.032 176.509 176.600 -0.099 0.000 0.992 13 E CA 0.338 56.703 56.400 -0.058 0.000 0.938 13 E CB 0.198 29.894 29.700 -0.007 0.000 0.933 13 E HN 0.613 nan 8.360 nan 0.000 0.453 14 N N 1.255 119.850 118.700 -0.174 0.000 2.696 14 N HA -0.240 4.500 4.740 0.000 0.000 0.249 14 N C -0.930 174.440 175.510 -0.233 0.000 1.090 14 N CA 1.123 54.077 53.050 -0.161 0.000 0.716 14 N CB -0.894 37.631 38.487 0.064 0.000 1.020 14 N HN 0.385 nan 8.380 nan 0.000 0.548 15 I N 0.616 120.912 120.570 -0.457 0.000 2.447 15 I HA 0.336 4.506 4.170 0.000 0.000 0.287 15 I C -0.484 175.424 176.117 -0.348 0.000 1.023 15 I CA -0.675 60.521 61.300 -0.173 0.000 1.083 15 I CB 1.147 39.192 38.000 0.075 0.000 1.245 15 I HN -0.109 nan 8.210 nan 0.000 0.434 16 Y N 3.446 123.800 120.300 0.091 0.000 2.536 16 Y HA 0.570 5.120 4.550 0.000 0.000 0.347 16 Y C -0.127 175.755 175.900 -0.029 0.000 1.000 16 Y CA -0.916 57.170 58.100 -0.023 0.000 1.051 16 Y CB 1.704 40.052 38.460 -0.187 0.000 1.259 16 Y HN 0.405 nan 8.280 nan 0.000 0.468 17 E N 0.707 120.960 120.200 0.089 0.000 2.207 17 E HA 0.566 4.916 4.350 0.000 0.000 0.270 17 E C -1.461 175.034 176.600 -0.174 0.000 0.927 17 E CA -0.776 55.648 56.400 0.039 0.000 0.799 17 E CB 1.822 31.623 29.700 0.170 0.000 1.172 17 E HN 0.559 nan 8.360 nan 0.000 0.404 18 C N 2.066 121.190 119.300 -0.292 0.000 2.382 18 C HA 0.328 4.788 4.460 0.000 0.000 0.327 18 C C 0.166 174.605 174.990 -0.919 0.000 1.250 18 C CA -0.807 57.824 59.018 -0.645 0.000 1.707 18 C CB 0.731 27.936 27.740 -0.892 0.000 2.272 18 C HN 0.631 nan 8.230 nan 0.000 0.506 19 E N 1.339 120.966 120.200 -0.954 0.000 2.283 19 E HA 0.432 4.782 4.350 0.000 0.000 0.278 19 E C -1.107 175.101 176.600 -0.654 0.000 1.027 19 E CA 0.155 56.018 56.400 -0.895 0.000 0.843 19 E CB 0.987 30.335 29.700 -0.586 0.000 1.062 19 E HN 0.539 nan 8.360 nan 0.000 0.401 20 F N 1.613 121.389 119.950 -0.291 0.000 2.575 20 F HA 0.185 4.712 4.527 0.000 0.000 0.330 20 F C 1.833 177.582 175.800 -0.086 0.000 1.056 20 F CA -0.851 57.058 58.000 -0.152 0.000 0.964 20 F CB 1.098 40.037 39.000 -0.103 0.000 1.258 20 F HN 0.368 nan 8.300 nan 0.000 0.484 21 N N 0.984 119.829 118.700 0.242 0.000 2.242 21 N HA -0.250 4.490 4.740 0.000 0.000 0.191 21 N C 0.789 176.353 175.510 0.091 0.000 1.005 21 N CA 2.064 55.188 53.050 0.124 0.000 0.877 21 N CB -0.523 38.034 38.487 0.116 0.000 0.983 21 N HN 0.708 nan 8.380 nan 0.000 0.439 22 D N -2.092 118.373 120.400 0.108 0.000 2.422 22 D HA 0.187 4.827 4.640 0.000 0.000 0.218 22 D C 1.049 177.403 176.300 0.090 0.000 1.047 22 D CA 0.693 54.737 54.000 0.073 0.000 0.885 22 D CB 0.121 40.946 40.800 0.042 0.000 1.035 22 D HN 0.181 nan 8.370 nan 0.000 0.502 23 G N 0.046 108.922 108.800 0.127 0.000 2.186 23 G HA2 -0.056 3.904 3.960 0.000 0.000 0.130 23 G HA3 -0.056 3.904 3.960 0.000 0.000 0.130 23 G C 0.026 175.064 174.900 0.229 0.000 1.031 23 G CA -0.027 45.163 45.100 0.151 0.000 0.697 23 G HN 0.763 nan 8.290 nan 0.000 0.494 24 S N -0.607 115.236 115.700 0.237 0.000 2.651 24 S HA 0.868 5.338 4.470 0.000 0.000 0.291 24 S C -0.665 174.156 174.600 0.369 0.000 1.141 24 S CA -0.898 57.484 58.200 0.303 0.000 1.027 24 S CB 2.055 65.355 63.200 0.165 0.000 1.043 24 S HN 0.451 nan 8.310 nan 0.000 0.530 25 F N 0.701 120.761 119.950 0.184 0.000 2.460 25 F HA 0.560 5.087 4.527 0.000 0.000 0.341 25 F C 0.642 176.545 175.800 0.172 0.000 1.130 25 F CA -0.569 57.524 58.000 0.155 0.000 0.962 25 F CB 1.829 40.871 39.000 0.070 0.000 1.171 25 F HN 0.497 nan 8.300 nan 0.000 0.436 26 R N 3.414 124.106 120.500 0.320 0.000 2.621 26 R HA 0.585 4.925 4.340 0.000 0.000 0.292 26 R C -0.965 175.457 176.300 0.205 0.000 0.969 26 R CA -1.065 55.199 56.100 0.272 0.000 0.887 26 R CB 2.346 32.847 30.300 0.335 0.000 1.180 26 R HN 0.568 nan 8.270 nan 0.000 0.450 27 L N 2.505 123.824 121.223 0.160 0.000 2.483 27 L HA 0.218 4.558 4.340 0.000 0.000 0.275 27 L C 0.075 177.128 176.870 0.306 0.000 1.220 27 L CA 0.167 55.120 54.840 0.188 0.000 0.833 27 L CB 0.392 42.499 42.059 0.081 0.000 1.102 27 L HN 0.806 nan 8.230 nan 0.000 0.490 28 C N -0.628 118.886 119.300 0.358 0.000 3.311 28 C HA 0.820 5.280 4.460 0.000 0.000 0.325 28 C C -0.160 175.093 174.990 0.439 0.000 1.352 28 C CA -0.789 58.459 59.018 0.383 0.000 1.308 28 C CB 1.205 29.094 27.740 0.248 0.000 1.619 28 C HN 0.859 nan 8.230 nan 0.000 0.469 29 T N -1.453 113.334 114.554 0.388 0.000 2.916 29 T HA 0.649 4.999 4.350 0.000 0.000 0.292 29 T C -0.664 174.251 174.700 0.358 0.000 1.064 29 T CA -0.619 61.701 62.100 0.366 0.000 1.011 29 T CB 1.421 70.354 68.868 0.109 0.000 1.152 29 T HN 0.990 nan 8.240 nan 0.000 0.510 30 R N 1.481 122.191 120.500 0.351 0.000 2.296 30 R HA 0.151 4.491 4.340 0.000 0.000 0.323 30 R C 0.220 176.497 176.300 -0.039 0.000 1.067 30 R CA -0.138 56.015 56.100 0.089 0.000 0.946 30 R CB -0.151 30.235 30.300 0.143 0.000 0.991 30 R HN 0.737 nan 8.270 nan 0.000 0.448 31 N N 4.107 122.731 118.700 -0.126 0.000 2.427 31 N HA -0.095 4.645 4.740 0.000 0.000 0.269 31 N C 1.111 176.558 175.510 -0.106 0.000 1.235 31 N CA -0.330 52.652 53.050 -0.113 0.000 0.934 31 N CB 0.601 39.022 38.487 -0.111 0.000 1.121 31 N HN 0.532 nan 8.380 nan 0.000 0.480 32 L N 4.866 126.031 121.223 -0.096 0.000 2.141 32 L HA -0.011 4.329 4.340 0.000 0.000 0.209 32 L C 0.063 176.885 176.870 -0.080 0.000 1.094 32 L CA 1.118 55.906 54.840 -0.087 0.000 0.763 32 L CB 0.393 42.395 42.059 -0.095 0.000 0.908 32 L HN 0.380 nan 8.230 nan 0.000 0.437 33 V N 0.806 120.679 119.914 -0.069 0.000 2.266 33 V HA 0.349 4.469 4.120 0.000 0.000 0.266 33 V C -2.298 173.824 176.094 0.047 0.000 1.036 33 V CA -1.675 60.603 62.300 -0.035 0.000 0.828 33 V CB 0.237 32.012 31.823 -0.079 0.000 1.081 33 V HN 0.062 nan 8.190 nan 0.000 0.449 34 P HA 0.200 nan 4.420 nan 0.000 0.267 34 P C 0.633 177.988 177.300 0.091 0.000 1.200 34 P CA 0.482 63.591 63.100 0.015 0.000 0.772 34 P CB 0.283 31.964 31.700 -0.030 0.000 0.855 35 N N -1.297 117.388 118.700 -0.026 0.000 2.965 35 N HA -0.186 4.554 4.740 0.000 0.000 0.232 35 N C -0.712 174.530 175.510 -0.446 0.000 0.913 35 N CA 1.185 54.115 53.050 -0.201 0.000 0.981 35 N CB -1.689 36.656 38.487 -0.236 0.000 1.077 35 N HN 0.343 nan 8.380 nan 0.000 0.589 36 F N 1.612 121.512 119.950 -0.083 0.000 2.539 36 F HA 0.411 4.938 4.527 0.000 0.000 0.318 36 F C 0.354 176.086 175.800 -0.113 0.000 1.135 36 F CA -1.041 56.906 58.000 -0.088 0.000 0.915 36 F CB 1.328 40.277 39.000 -0.084 0.000 1.176 36 F HN -0.078 nan 8.300 nan 0.000 0.440 37 N N 2.122 120.835 118.700 0.022 0.000 2.370 37 N HA 0.413 5.153 4.740 0.000 0.000 0.303 37 N C 0.226 175.704 175.510 -0.054 0.000 1.103 37 N CA -0.686 52.314 53.050 -0.082 0.000 0.848 37 N CB 1.837 40.233 38.487 -0.150 0.000 1.235 37 N HN 0.454 nan 8.380 nan 0.000 0.496 38 V N -0.277 119.570 119.914 -0.110 0.000 2.341 38 V HA 0.135 4.255 4.120 0.000 0.000 0.240 38 V C 1.261 177.416 176.094 0.101 0.000 1.035 38 V CA 0.819 63.123 62.300 0.007 0.000 1.033 38 V CB -1.258 30.591 31.823 0.042 0.000 0.678 38 V HN 0.675 nan 8.190 nan 0.000 0.464 39 Y N 1.027 121.340 120.300 0.022 0.000 2.896 39 Y HA 0.782 5.332 4.550 0.000 0.000 0.444 39 Y C 2.060 177.984 175.900 0.040 0.000 1.328 39 Y CA -0.178 57.947 58.100 0.041 0.000 1.741 39 Y CB -0.467 38.033 38.460 0.067 0.000 1.633 39 Y HN 0.055 nan 8.280 nan 0.000 0.748 40 G N 0.126 109.012 108.800 0.145 0.000 3.088 40 G HA2 0.009 3.969 3.960 0.000 0.000 0.212 40 G HA3 0.009 3.969 3.960 0.000 0.000 0.212 40 G C 0.064 174.914 174.900 -0.082 0.000 1.173 40 G CA -0.169 44.947 45.100 0.027 0.000 0.779 40 G HN 0.580 nan 8.290 nan 0.000 0.540 41 E N 0.860 120.856 120.200 -0.340 0.000 2.436 41 E HA 0.008 4.358 4.350 0.000 0.000 0.262 41 E C -0.374 176.156 176.600 -0.117 0.000 1.063 41 E CA -0.255 55.988 56.400 -0.261 0.000 0.944 41 E CB 0.892 30.267 29.700 -0.541 0.000 0.950 41 E HN -0.063 nan 8.360 nan 0.000 0.444 42 R N 2.407 122.900 120.500 -0.013 0.000 2.389 42 R HA 0.218 4.558 4.340 0.000 0.000 0.295 42 R C -0.375 175.945 176.300 0.033 0.000 1.075 42 R CA -0.356 55.757 56.100 0.023 0.000 1.005 42 R CB 0.092 30.436 30.300 0.073 0.000 0.987 42 R HN 0.514 nan 8.270 nan 0.000 0.452 43 L N 6.522 127.752 121.223 0.012 0.000 2.275 43 L HA 0.468 4.808 4.340 0.000 0.000 0.288 43 L C 0.341 177.245 176.870 0.056 0.000 1.046 43 L CA -0.483 54.367 54.840 0.016 0.000 0.805 43 L CB 1.013 43.051 42.059 -0.035 0.000 1.193 43 L HN 0.482 nan 8.230 nan 0.000 0.426 44 I N 0.222 120.849 120.570 0.095 0.000 2.447 44 I HA 0.481 4.651 4.170 0.000 0.000 0.287 44 I C -0.745 175.458 176.117 0.144 0.000 1.023 44 I CA -0.874 60.499 61.300 0.122 0.000 1.083 44 I CB 1.646 39.726 38.000 0.134 0.000 1.245 44 I HN 0.513 nan 8.210 nan 0.000 0.434 45 K N 5.199 125.661 120.400 0.104 0.000 2.227 45 K HA 0.426 4.746 4.320 0.000 0.000 0.280 45 K C -1.728 174.984 176.600 0.187 0.000 1.041 45 K CA -0.632 55.712 56.287 0.096 0.000 0.905 45 K CB 1.787 34.301 32.500 0.024 0.000 1.068 45 K HN 0.643 nan 8.250 nan 0.000 0.470 46 Y N 1.242 121.586 120.300 0.073 0.000 2.396 46 Y HA 0.059 4.609 4.550 0.000 0.000 0.332 46 Y C -0.671 175.257 175.900 0.047 0.000 1.034 46 Y CA -0.598 57.532 58.100 0.050 0.000 1.057 46 Y CB 1.237 39.713 38.460 0.027 0.000 1.220 46 Y HN 0.831 nan 8.280 nan 0.000 0.440 47 E N 4.293 124.133 120.200 -0.599 0.000 2.228 47 E HA -0.244 4.106 4.350 0.000 0.000 0.213 47 E C 0.984 177.472 176.600 -0.186 0.000 1.282 47 E CA 1.037 57.181 56.400 -0.427 0.000 0.707 47 E CB -1.160 28.238 29.700 -0.502 0.000 1.150 47 E HN 1.250 nan 8.360 nan 0.000 0.362 48 G N -0.805 107.916 108.800 -0.133 0.000 2.296 48 G HA2 -0.330 3.630 3.960 0.000 0.000 0.282 48 G HA3 -0.330 3.630 3.960 0.000 0.000 0.282 48 G C 0.191 175.029 174.900 -0.104 0.000 1.014 48 G CA 0.538 45.580 45.100 -0.096 0.000 0.812 48 G HN 0.385 nan 8.290 nan 0.000 0.508 49 V N -0.461 119.384 119.914 -0.115 0.000 2.656 49 V HA 0.556 4.676 4.120 0.000 0.000 0.307 49 V C 0.096 175.971 176.094 -0.366 0.000 1.051 49 V CA -0.920 61.235 62.300 -0.242 0.000 0.893 49 V CB 2.076 33.730 31.823 -0.283 0.000 0.999 49 V HN 0.394 nan 8.190 nan 0.000 0.426 50 E N 2.933 122.874 120.200 -0.432 0.000 2.175 50 E HA 0.537 4.887 4.350 0.000 0.000 0.278 50 E C -1.837 174.453 176.600 -0.516 0.000 0.969 50 E CA -0.429 55.769 56.400 -0.337 0.000 0.796 50 E CB 1.150 30.748 29.700 -0.170 0.000 1.104 50 E HN 0.615 nan 8.360 nan 0.000 0.395 51 Y N 1.975 122.238 120.300 -0.061 0.000 2.485 51 Y HA 0.435 4.985 4.550 0.000 0.000 0.345 51 Y C 0.060 175.955 175.900 -0.008 0.000 0.998 51 Y CA -1.051 57.018 58.100 -0.052 0.000 1.059 51 Y CB 1.651 40.061 38.460 -0.083 0.000 1.234 51 Y HN 0.320 nan 8.280 nan 0.000 0.461 52 R N 1.632 122.230 120.500 0.162 0.000 2.255 52 R HA 0.178 4.518 4.340 0.000 0.000 0.326 52 R C -0.445 176.002 176.300 0.246 0.000 0.986 52 R CA -0.727 55.439 56.100 0.109 0.000 0.847 52 R CB 1.116 31.397 30.300 -0.032 0.000 1.111 52 R HN 0.676 nan 8.270 nan 0.000 0.452 53 E N 2.820 123.156 120.200 0.226 0.000 2.417 53 E HA -0.109 4.241 4.350 0.000 0.000 0.261 53 E C -0.840 176.020 176.600 0.433 0.000 1.000 53 E CA 0.031 56.611 56.400 0.300 0.000 0.919 53 E CB 0.567 30.414 29.700 0.245 0.000 0.955 53 E HN 0.406 nan 8.360 nan 0.000 0.455 54 W N 6.644 128.047 121.300 0.172 0.000 2.289 54 W HA 0.197 4.857 4.660 0.000 0.000 0.342 54 W C -0.405 176.114 176.519 -0.001 0.000 0.958 54 W CA -1.428 55.891 57.345 -0.044 0.000 1.492 54 W CB -0.416 28.879 29.460 -0.275 0.000 1.336 54 W HN 0.423 nan 8.180 nan 0.000 0.371 55 N N 2.966 121.912 118.700 0.410 0.000 2.434 55 N HA 0.094 4.834 4.740 0.000 0.000 0.268 55 N C 1.036 176.546 175.510 -0.000 0.000 1.256 55 N CA 0.804 53.996 53.050 0.237 0.000 0.914 55 N CB 1.444 40.137 38.487 0.344 0.000 1.088 55 N HN 0.405 nan 8.380 nan 0.000 0.478 56 A N 4.094 126.797 122.820 -0.196 0.000 1.968 56 A HA -0.043 4.277 4.320 0.000 0.000 0.217 56 A C 1.599 178.923 177.584 -0.433 0.000 1.169 56 A CA 0.822 52.509 52.037 -0.583 0.000 0.638 56 A CB -0.593 17.736 19.000 -1.119 0.000 0.812 56 A HN 0.718 nan 8.150 nan 0.000 0.446 57 F N -0.072 119.814 119.950 -0.108 0.000 2.365 57 F HA -0.072 4.455 4.527 0.000 0.000 0.300 57 F C 2.574 178.363 175.800 -0.019 0.000 1.090 57 F CA 1.340 59.353 58.000 0.022 0.000 1.408 57 F CB -0.022 39.022 39.000 0.073 0.000 1.060 57 F HN 0.142 nan 8.300 nan 0.000 0.534 58 R N -1.382 119.178 120.500 0.101 0.000 2.103 58 R HA 0.122 4.462 4.340 0.000 0.000 0.212 58 R C 0.859 177.153 176.300 -0.010 0.000 1.107 58 R CA 0.507 56.613 56.100 0.011 0.000 1.025 58 R CB -0.268 29.973 30.300 -0.098 0.000 0.929 58 R HN -0.022 nan 8.270 nan 0.000 0.456 59 S N 0.848 116.539 115.700 -0.015 0.000 2.422 59 S HA 0.172 4.642 4.470 0.000 0.000 0.298 59 S C 0.421 174.976 174.600 -0.074 0.000 1.118 59 S CA -0.464 57.766 58.200 0.050 0.000 1.083 59 S CB 1.162 64.534 63.200 0.287 0.000 0.971 59 S HN 0.006 nan 8.310 nan 0.000 0.478 60 K N 3.982 124.400 120.400 0.030 0.000 2.097 60 K HA 0.052 4.372 4.320 0.000 0.000 0.206 60 K C 1.761 178.349 176.600 -0.019 0.000 1.049 60 K CA 1.015 57.304 56.287 0.003 0.000 0.933 60 K CB -0.229 32.324 32.500 0.088 0.000 0.717 60 K HN 0.592 nan 8.250 nan 0.000 0.442 61 L N 0.160 121.433 121.223 0.082 0.000 2.012 61 L HA -0.222 4.118 4.340 0.000 0.000 0.210 61 L C 2.190 178.823 176.870 -0.395 0.000 1.073 61 L CA 1.718 56.574 54.840 0.027 0.000 0.748 61 L CB -0.533 41.668 42.059 0.236 0.000 0.891 61 L HN 0.276 nan 8.230 nan 0.000 0.431 62 A N -0.247 122.040 122.820 -0.888 0.000 1.940 62 A HA -0.165 4.155 4.320 0.000 0.000 0.219 62 A C 2.274 179.376 177.584 -0.802 0.000 1.176 62 A CA 1.677 52.886 52.037 -1.381 0.000 0.631 62 A CB -1.237 16.617 19.000 -1.911 0.000 0.814 62 A HN 0.540 nan 8.150 nan 0.000 0.446 63 G N -0.391 108.033 108.800 -0.627 0.000 2.459 63 G HA2 -0.048 3.913 3.960 0.000 0.000 0.217 63 G HA3 -0.048 3.913 3.960 0.000 0.000 0.217 63 G C 1.796 176.534 174.900 -0.270 0.000 1.183 63 G CA 1.622 46.399 45.100 -0.538 0.000 0.776 63 G HN 0.862 nan 8.290 nan 0.000 0.552 64 A N 0.530 123.237 122.820 -0.188 0.000 1.940 64 A HA 0.002 4.322 4.320 0.000 0.000 0.219 64 A C 2.422 179.935 177.584 -0.118 0.000 1.176 64 A CA 1.441 53.416 52.037 -0.103 0.000 0.631 64 A CB -0.362 18.606 19.000 -0.053 0.000 0.814 64 A HN 0.407 nan 8.150 nan 0.000 0.446 65 I N -0.551 119.901 120.570 -0.197 0.000 2.179 65 I HA -0.233 3.937 4.170 0.000 0.000 0.242 65 I C 2.135 178.162 176.117 -0.150 0.000 1.088 65 I CA 1.124 62.319 61.300 -0.176 0.000 1.357 65 I CB -0.230 37.614 38.000 -0.260 0.000 1.051 65 I HN 0.254 nan 8.210 nan 0.000 0.409 66 L N 0.358 121.457 121.223 -0.207 0.000 2.549 66 L HA -0.106 4.234 4.340 0.000 0.000 0.229 66 L C 1.741 178.610 176.870 -0.002 0.000 1.158 66 L CA 0.724 55.493 54.840 -0.118 0.000 0.842 66 L CB -0.294 41.639 42.059 -0.210 0.000 0.952 66 L HN 0.162 nan 8.230 nan 0.000 0.452 67 K N 0.255 120.648 120.400 -0.011 0.000 2.372 67 K HA 0.222 4.542 4.320 0.000 0.000 0.200 67 K C 0.660 177.247 176.600 -0.022 0.000 1.022 67 K CA 0.499 56.789 56.287 0.005 0.000 1.125 67 K CB 0.736 33.244 32.500 0.012 0.000 0.855 67 K HN 0.224 nan 8.250 nan 0.000 0.524 68 G N 2.391 111.172 108.800 -0.033 0.000 2.545 68 G HA2 -0.226 3.734 3.960 0.000 0.000 0.279 68 G HA3 -0.226 3.734 3.960 0.000 0.000 0.279 68 G C -0.476 174.407 174.900 -0.027 0.000 1.131 68 G CA -0.336 44.746 45.100 -0.029 0.000 1.100 68 G HN 0.248 nan 8.290 nan 0.000 0.525 69 L N 0.784 121.989 121.223 -0.030 0.000 2.385 69 L HA 0.480 4.820 4.340 0.000 0.000 0.281 69 L C 1.710 178.575 176.870 -0.007 0.000 1.106 69 L CA 0.240 55.070 54.840 -0.018 0.000 0.856 69 L CB 0.114 42.163 42.059 -0.016 0.000 1.186 69 L HN 0.368 nan 8.230 nan 0.000 0.453 70 K N 2.016 122.415 120.400 -0.003 0.000 2.005 70 K HA -0.194 4.126 4.320 0.000 0.000 0.229 70 K C 0.193 176.798 176.600 0.008 0.000 1.050 70 K CA 2.414 58.703 56.287 0.002 0.000 0.994 70 K CB -0.285 32.219 32.500 0.006 0.000 0.736 70 K HN 0.850 nan 8.250 nan 0.000 0.448 71 T N -0.925 113.639 114.554 0.017 0.000 2.879 71 T HA 0.256 4.606 4.350 0.000 0.000 0.290 71 T C -0.821 173.901 174.700 0.038 0.000 0.993 71 T CA -1.118 60.997 62.100 0.025 0.000 0.975 71 T CB 1.665 70.549 68.868 0.027 0.000 0.981 71 T HN 0.013 nan 8.240 nan 0.000 0.439 72 N N 3.940 122.666 118.700 0.043 0.000 2.414 72 N HA 0.331 5.071 4.740 0.000 0.000 0.256 72 N C -1.459 174.093 175.510 0.070 0.000 1.029 72 N CA -2.341 50.747 53.050 0.064 0.000 0.948 72 N CB 1.399 39.930 38.487 0.073 0.000 1.102 72 N HN 0.419 nan 8.380 nan 0.000 0.496 73 P HA 0.108 nan 4.420 nan 0.000 0.245 73 P C -0.048 177.307 177.300 0.092 0.000 1.212 73 P CA 0.486 63.637 63.100 0.085 0.000 0.774 73 P CB 0.361 32.119 31.700 0.097 0.000 0.999 74 I N 1.866 122.494 120.570 0.098 0.000 2.304 74 I HA 0.287 4.457 4.170 0.000 0.000 0.291 74 I C 1.075 177.238 176.117 0.077 0.000 1.018 74 I CA -0.600 60.756 61.300 0.093 0.000 1.260 74 I CB 0.711 38.772 38.000 0.103 0.000 1.390 74 I HN -0.032 nan 8.210 nan 0.000 0.475 75 R N 4.163 124.702 120.500 0.064 0.000 3.015 75 R HA 0.508 4.848 4.340 0.000 0.000 0.258 75 R C -0.913 175.414 176.300 0.045 0.000 1.172 75 R CA -1.211 54.919 56.100 0.050 0.000 1.003 75 R CB 0.790 31.116 30.300 0.044 0.000 1.326 75 R HN 0.145 nan 8.270 nan 0.000 0.449 76 K N 0.327 120.749 120.400 0.038 0.000 2.466 76 K HA 0.074 4.394 4.320 0.000 0.000 0.278 76 K C 0.431 177.055 176.600 0.040 0.000 1.048 76 K CA 1.825 58.134 56.287 0.037 0.000 1.088 76 K CB 0.152 32.673 32.500 0.036 0.000 0.884 76 K HN 0.835 nan 8.250 nan 0.000 0.478 77 G N 2.827 111.651 108.800 0.039 0.000 2.198 77 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 77 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 77 G C 0.081 175.014 174.900 0.055 0.000 1.025 77 G CA 0.415 45.541 45.100 0.044 0.000 0.769 77 G HN 0.596 nan 8.290 nan 0.000 0.507 78 T N 0.335 114.925 114.554 0.061 0.000 2.897 78 T HA 0.493 4.843 4.350 0.000 0.000 0.294 78 T C 0.456 175.211 174.700 0.091 0.000 1.004 78 T CA -0.063 62.083 62.100 0.076 0.000 1.106 78 T CB 1.513 70.429 68.868 0.080 0.000 0.949 78 T HN 0.329 nan 8.240 nan 0.000 0.520 79 K N 2.229 122.696 120.400 0.112 0.000 2.253 79 K HA 0.529 4.849 4.320 0.000 0.000 0.277 79 K C -0.379 176.326 176.600 0.175 0.000 1.053 79 K CA -0.714 55.662 56.287 0.148 0.000 0.892 79 K CB 1.116 33.712 32.500 0.161 0.000 1.102 79 K HN 0.493 nan 8.250 nan 0.000 0.469 80 V N 1.507 121.541 119.914 0.200 0.000 2.555 80 V HA 0.495 4.615 4.120 0.000 0.000 0.302 80 V C -0.620 175.651 176.094 0.295 0.000 1.038 80 V CA -1.063 61.370 62.300 0.222 0.000 0.887 80 V CB 1.582 33.525 31.823 0.199 0.000 0.991 80 V HN 0.690 nan 8.190 nan 0.000 0.434 81 L N 5.380 126.759 121.223 0.261 0.000 2.265 81 L HA 0.508 4.848 4.340 0.000 0.000 0.289 81 L C -1.432 175.599 176.870 0.267 0.000 1.033 81 L CA -0.670 54.321 54.840 0.252 0.000 0.814 81 L CB 1.098 43.261 42.059 0.172 0.000 1.203 81 L HN 0.947 nan 8.230 nan 0.000 0.423 82 Y N 6.049 126.447 120.300 0.164 0.000 2.491 82 Y HA 0.381 4.931 4.550 0.000 0.000 0.334 82 Y C -0.472 175.506 175.900 0.129 0.000 0.969 82 Y CA -0.821 57.389 58.100 0.184 0.000 1.241 82 Y CB 0.823 39.367 38.460 0.139 0.000 1.105 82 Y HN 0.442 nan 8.280 nan 0.000 0.503 83 L N 5.927 127.299 121.223 0.248 0.000 2.281 83 L HA 0.452 4.792 4.340 0.000 0.000 0.285 83 L C 0.778 177.797 176.870 0.248 0.000 1.074 83 L CA -0.238 54.712 54.840 0.183 0.000 0.817 83 L CB 0.834 42.945 42.059 0.088 0.000 1.168 83 L HN 0.986 nan 8.230 nan 0.000 0.434 84 G N 2.491 111.437 108.800 0.244 0.000 2.520 84 G HA2 -0.147 3.813 3.960 0.000 0.000 0.264 84 G HA3 -0.147 3.813 3.960 0.000 0.000 0.264 84 G C 0.674 175.796 174.900 0.372 0.000 1.140 84 G CA -0.007 45.247 45.100 0.256 0.000 1.012 84 G HN 0.889 nan 8.290 nan 0.000 0.511 85 A N -0.110 122.845 122.820 0.225 0.000 2.014 85 A HA 0.631 4.951 4.320 0.000 0.000 0.218 85 A C 2.451 180.023 177.584 -0.021 0.000 1.163 85 A CA 2.212 54.224 52.037 -0.040 0.000 0.652 85 A CB -0.406 18.514 19.000 -0.133 0.000 0.808 85 A HN 2.861 nan 8.150 nan 0.000 0.449 86 A N -1.532 121.328 122.820 0.068 0.000 5.479 86 A HA -0.282 4.038 4.320 0.000 0.000 0.301 86 A C 1.636 179.231 177.584 0.018 0.000 1.961 86 A CA 1.760 53.836 52.037 0.065 0.000 0.716 86 A CB -1.916 17.139 19.000 0.091 0.000 1.266 86 A HN 1.005 nan 8.150 nan 0.000 0.372 87 S N 0.157 115.867 115.700 0.018 0.000 2.522 87 S HA 0.391 4.861 4.470 0.000 0.000 0.227 87 S C 1.844 176.437 174.600 -0.011 0.000 0.986 87 S CA 1.612 59.816 58.200 0.007 0.000 0.929 87 S CB 0.232 63.445 63.200 0.020 0.000 0.769 87 S HN 2.578 nan 8.310 nan 0.000 0.529 88 G N 0.537 109.314 108.800 -0.039 0.000 2.184 88 G HA2 -0.251 3.709 3.960 0.000 0.000 0.206 88 G HA3 -0.251 3.709 3.960 0.000 0.000 0.206 88 G C 0.789 175.669 174.900 -0.033 0.000 0.995 88 G CA 0.399 45.453 45.100 -0.077 0.000 0.651 88 G HN 0.384 nan 8.290 nan 0.000 0.511 89 T N 1.018 115.575 114.554 0.005 0.000 2.580 89 T HA -0.156 4.194 4.350 0.000 0.000 0.265 89 T C 2.485 177.275 174.700 0.149 0.000 1.063 89 T CA 2.553 64.671 62.100 0.030 0.000 1.170 89 T CB -0.534 68.248 68.868 -0.145 0.000 0.863 89 T HN 0.413 nan 8.240 nan 0.000 0.418 90 T N 1.567 116.209 114.554 0.146 0.000 2.812 90 T HA 0.150 4.500 4.350 0.000 0.000 0.264 90 T C 1.981 176.742 174.700 0.102 0.000 1.042 90 T CA 0.564 62.819 62.100 0.258 0.000 1.140 90 T CB -0.370 68.705 68.868 0.345 0.000 0.870 90 T HN 0.265 nan 8.240 nan 0.000 0.445 91 I N 1.849 122.323 120.570 -0.160 0.000 2.423 91 I HA -0.216 3.954 4.170 0.000 0.000 0.254 91 I C 2.525 178.532 176.117 -0.183 0.000 1.151 91 I CA 1.283 62.380 61.300 -0.338 0.000 1.421 91 I CB -0.113 37.454 38.000 -0.721 0.000 1.079 91 I HN 0.308 nan 8.210 nan 0.000 0.431 92 S N -0.590 115.019 115.700 -0.152 0.000 2.402 92 S HA -0.231 4.240 4.470 0.000 0.000 0.229 92 S C 2.046 176.469 174.600 -0.294 0.000 1.021 92 S CA 0.941 59.021 58.200 -0.200 0.000 0.974 92 S CB -0.664 62.425 63.200 -0.184 0.000 0.800 92 S HN 0.536 nan 8.310 nan 0.000 0.484 93 H N 0.994 119.912 119.070 -0.253 0.000 2.428 93 H HA 0.060 4.616 4.556 0.000 0.000 0.296 93 H C 2.519 177.603 175.328 -0.406 0.000 1.062 93 H CA 1.654 57.389 56.048 -0.522 0.000 1.350 93 H CB -0.230 28.859 29.762 -1.122 0.000 1.403 93 H HN 0.536 nan 8.280 nan 0.000 0.533 94 V N -1.032 118.815 119.914 -0.111 0.000 2.871 94 V HA -0.085 4.035 4.120 0.000 0.000 0.256 94 V C 2.404 178.463 176.094 -0.060 0.000 1.082 94 V CA 1.749 64.018 62.300 -0.052 0.000 1.105 94 V CB -0.094 31.744 31.823 0.025 0.000 0.713 94 V HN 0.190 nan 8.190 nan 0.000 0.473 95 S N 0.512 116.150 115.700 -0.103 0.000 2.371 95 S HA -0.193 4.277 4.470 0.000 0.000 0.224 95 S C 1.698 176.238 174.600 -0.099 0.000 1.029 95 S CA 1.791 59.927 58.200 -0.106 0.000 0.978 95 S CB -0.555 62.559 63.200 -0.143 0.000 0.833 95 S HN 0.741 nan 8.310 nan 0.000 0.466 96 D N 1.236 121.558 120.400 -0.130 0.000 2.117 96 D HA -0.035 4.605 4.640 0.000 0.000 0.197 96 D C 1.827 178.107 176.300 -0.034 0.000 0.987 96 D CA 1.136 55.079 54.000 -0.094 0.000 0.829 96 D CB -0.358 40.366 40.800 -0.128 0.000 0.961 96 D HN 0.460 nan 8.370 nan 0.000 0.460 97 I N 0.191 120.735 120.570 -0.044 0.000 2.252 97 I HA -0.183 3.987 4.170 0.000 0.000 0.245 97 I C 2.309 178.435 176.117 0.014 0.000 1.102 97 I CA 0.641 61.942 61.300 0.000 0.000 1.385 97 I CB -0.001 37.998 38.000 -0.001 0.000 1.064 97 I HN -0.060 nan 8.210 nan 0.000 0.414 98 I N -0.147 120.425 120.570 0.003 0.000 2.439 98 I HA -0.153 4.017 4.170 0.000 0.000 0.251 98 I C 0.617 176.742 176.117 0.012 0.000 1.139 98 I CA 0.640 61.950 61.300 0.016 0.000 1.438 98 I CB -0.033 37.979 38.000 0.019 0.000 1.085 98 I HN 0.271 nan 8.210 nan 0.000 0.427 99 E N -1.477 118.721 120.200 -0.004 0.000 9.128 99 E HA -0.278 4.072 4.350 0.000 0.000 0.466 99 E C 0.636 177.230 176.600 -0.009 0.000 1.362 99 E CA 0.286 56.682 56.400 -0.008 0.000 2.366 99 E CB -0.628 29.078 29.700 0.009 0.000 1.025 99 E HN 0.142 nan 8.360 nan 0.000 0.333 100 L N 0.988 122.201 121.223 -0.016 0.000 2.197 100 L HA -0.278 4.062 4.340 0.000 0.000 0.215 100 L C 1.899 178.774 176.870 0.008 0.000 1.095 100 L CA 2.323 57.154 54.840 -0.016 0.000 0.764 100 L CB -0.652 41.395 42.059 -0.020 0.000 0.897 100 L HN 0.412 nan 8.230 nan 0.000 0.436 101 N N -0.100 118.609 118.700 0.016 0.000 2.039 101 N HA -0.072 4.668 4.740 0.000 0.000 0.193 101 N C 1.158 176.693 175.510 0.042 0.000 1.044 101 N CA 1.213 54.280 53.050 0.029 0.000 0.847 101 N CB -0.607 37.897 38.487 0.029 0.000 1.030 101 N HN 0.334 nan 8.380 nan 0.000 0.422 102 G N -0.470 108.354 108.800 0.040 0.000 2.616 102 G HA2 0.498 4.458 3.960 0.000 0.000 0.268 102 G HA3 0.498 4.458 3.960 0.000 0.000 0.268 102 G C -0.565 174.370 174.900 0.059 0.000 1.213 102 G CA -0.218 44.914 45.100 0.053 0.000 0.926 102 G HN 0.042 nan 8.290 nan 0.000 0.523 103 K N -1.133 119.307 120.400 0.066 0.000 2.469 103 K HA 0.675 4.995 4.320 0.000 0.000 0.254 103 K C -0.725 175.875 176.600 0.000 0.000 0.939 103 K CA -0.340 55.977 56.287 0.049 0.000 0.812 103 K CB 2.466 34.951 32.500 -0.025 0.000 1.301 103 K HN 0.700 nan 8.250 nan 0.000 0.433 104 A N 2.388 125.185 122.820 -0.038 0.000 2.335 104 A HA 0.561 4.881 4.320 0.000 0.000 0.304 104 A C -1.632 175.921 177.584 -0.051 0.000 1.118 104 A CA -0.571 51.469 52.037 0.005 0.000 0.757 104 A CB 0.297 19.308 19.000 0.018 0.000 1.188 104 A HN 0.654 nan 8.150 nan 0.000 0.460 105 Y N 1.548 121.948 120.300 0.166 0.000 2.434 105 Y HA 0.473 5.023 4.550 0.000 0.000 0.341 105 Y C 1.167 177.108 175.900 0.068 0.000 0.965 105 Y CA -0.246 57.920 58.100 0.111 0.000 1.205 105 Y CB 1.757 40.209 38.460 -0.013 0.000 1.121 105 Y HN 0.749 nan 8.280 nan 0.000 0.507 106 G N 3.119 111.999 108.800 0.133 0.000 2.350 106 G HA2 0.448 4.408 3.960 0.000 0.000 0.306 106 G HA3 0.448 4.408 3.960 0.000 0.000 0.306 106 G C -0.871 174.037 174.900 0.012 0.000 1.094 106 G CA -0.373 44.758 45.100 0.051 0.000 0.953 106 G HN 0.435 nan 8.290 nan 0.000 0.420 107 V N 2.682 122.597 119.914 0.002 0.000 2.407 107 V HA 0.562 4.682 4.120 0.000 0.000 0.278 107 V C -0.190 175.916 176.094 0.020 0.000 1.037 107 V CA -0.394 61.840 62.300 -0.110 0.000 0.900 107 V CB 1.365 32.993 31.823 -0.325 0.000 0.983 107 V HN 0.839 nan 8.190 nan 0.000 0.459 108 E N 3.482 123.712 120.200 0.050 0.000 2.343 108 E HA 0.287 4.637 4.350 0.000 0.000 0.286 108 E C -0.494 176.247 176.600 0.235 0.000 0.915 108 E CA -0.578 55.912 56.400 0.149 0.000 0.784 108 E CB 1.277 31.038 29.700 0.102 0.000 1.251 108 E HN 0.482 nan 8.360 nan 0.000 0.407 109 F N 2.201 122.175 119.950 0.039 0.000 2.678 109 F HA 0.493 5.020 4.527 0.000 0.000 0.305 109 F C 0.388 176.216 175.800 0.047 0.000 1.090 109 F CA -0.556 57.475 58.000 0.052 0.000 1.272 109 F CB 0.910 39.955 39.000 0.074 0.000 1.060 109 F HN 0.297 nan 8.300 nan 0.000 0.576 110 S N 2.523 118.159 115.700 -0.106 0.000 2.410 110 S HA 0.326 4.796 4.470 0.000 0.000 0.304 110 S C -1.580 172.962 174.600 -0.097 0.000 1.095 110 S CA -1.438 56.614 58.200 -0.247 0.000 1.089 110 S CB 0.966 64.084 63.200 -0.137 0.000 0.968 110 S HN -0.012 nan 8.310 nan 0.000 0.480 111 P HA -0.047 nan 4.420 nan 0.000 0.217 111 P C 1.568 178.846 177.300 -0.036 0.000 1.150 111 P CA 0.438 63.507 63.100 -0.052 0.000 0.832 111 P CB 0.162 31.829 31.700 -0.055 0.000 0.787 112 R N -0.233 120.240 120.500 -0.045 0.000 2.241 112 R HA -0.029 4.311 4.340 0.000 0.000 0.224 112 R C 1.650 177.943 176.300 -0.012 0.000 1.101 112 R CA 0.865 56.950 56.100 -0.026 0.000 0.995 112 R CB -1.186 29.098 30.300 -0.027 0.000 0.870 112 R HN 0.145 nan 8.270 nan 0.000 0.463 113 V N -1.298 118.611 119.914 -0.009 0.000 3.359 113 V HA -0.029 4.091 4.120 0.000 0.000 0.245 113 V C 1.915 178.013 176.094 0.006 0.000 1.247 113 V CA 0.415 62.719 62.300 0.007 0.000 1.145 113 V CB 0.586 32.422 31.823 0.021 0.000 0.906 113 V HN -0.079 nan 8.190 nan 0.000 0.464 114 V N 0.711 120.628 119.914 0.005 0.000 2.688 114 V HA -0.259 3.861 4.120 0.000 0.000 0.256 114 V C 2.435 178.525 176.094 -0.006 0.000 1.084 114 V CA 2.281 64.583 62.300 0.002 0.000 1.103 114 V CB -0.981 30.847 31.823 0.009 0.000 0.688 114 V HN 0.502 nan 8.190 nan 0.000 0.480 115 R N 0.461 120.957 120.500 -0.007 0.000 2.103 115 R HA -0.235 4.105 4.340 0.000 0.000 0.242 115 R C 2.191 178.485 176.300 -0.009 0.000 1.142 115 R CA 2.188 58.283 56.100 -0.008 0.000 0.960 115 R CB -0.104 30.192 30.300 -0.007 0.000 0.858 115 R HN 0.575 nan 8.270 nan 0.000 0.439 116 E N -0.397 119.800 120.200 -0.005 0.000 2.318 116 E HA -0.077 4.273 4.350 0.000 0.000 0.193 116 E C 1.585 178.177 176.600 -0.014 0.000 0.998 116 E CA 0.199 56.597 56.400 -0.003 0.000 0.859 116 E CB 0.128 29.833 29.700 0.009 0.000 0.812 116 E HN 0.178 nan 8.360 nan 0.000 0.492 117 L N 0.731 121.942 121.223 -0.020 0.000 2.056 117 L HA -0.122 4.218 4.340 0.000 0.000 0.207 117 L C 1.845 178.684 176.870 -0.052 0.000 1.078 117 L CA 1.422 56.239 54.840 -0.039 0.000 0.749 117 L CB -0.281 41.755 42.059 -0.038 0.000 0.901 117 L HN 0.194 nan 8.230 nan 0.000 0.433 118 L N -1.103 120.095 121.223 -0.042 0.000 1.997 118 L HA -0.327 4.013 4.340 0.000 0.000 0.216 118 L C 2.569 179.401 176.870 -0.063 0.000 1.074 118 L CA 1.911 56.721 54.840 -0.050 0.000 0.763 118 L CB -0.457 41.581 42.059 -0.035 0.000 0.890 118 L HN 0.351 nan 8.230 nan 0.000 0.434 119 L N -1.271 119.921 121.223 -0.051 0.000 2.042 119 L HA -0.246 4.094 4.340 0.000 0.000 0.210 119 L C 2.407 179.231 176.870 -0.077 0.000 1.076 119 L CA 1.023 55.829 54.840 -0.057 0.000 0.749 119 L CB -0.396 41.644 42.059 -0.033 0.000 0.893 119 L HN 0.118 nan 8.230 nan 0.000 0.432 120 V N -0.292 119.579 119.914 -0.072 0.000 2.358 120 V HA -0.256 3.864 4.120 0.000 0.000 0.246 120 V C 2.621 178.637 176.094 -0.129 0.000 1.047 120 V CA 1.808 64.054 62.300 -0.091 0.000 1.035 120 V CB -0.867 30.909 31.823 -0.078 0.000 0.658 120 V HN 0.487 nan 8.190 nan 0.000 0.452 121 A N -1.160 121.581 122.820 -0.132 0.000 2.014 121 A HA -0.177 4.143 4.320 0.000 0.000 0.218 121 A C 2.176 179.651 177.584 -0.181 0.000 1.163 121 A CA 1.272 53.207 52.037 -0.170 0.000 0.652 121 A CB -0.335 18.572 19.000 -0.155 0.000 0.808 121 A HN 0.603 nan 8.150 nan 0.000 0.449 122 Q N -0.633 119.078 119.800 -0.147 0.000 1.993 122 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 122 Q C 2.133 178.029 176.000 -0.173 0.000 0.984 122 Q CA 1.181 56.897 55.803 -0.146 0.000 0.837 122 Q CB -0.189 28.476 28.738 -0.121 0.000 0.902 122 Q HN 0.368 nan 8.270 nan 0.000 0.423 123 R N 0.648 121.036 120.500 -0.187 0.000 2.249 123 R HA -0.014 4.326 4.340 0.000 0.000 0.230 123 R C 0.172 176.351 176.300 -0.202 0.000 1.121 123 R CA 0.820 56.788 56.100 -0.221 0.000 0.997 123 R CB 0.010 30.158 30.300 -0.253 0.000 0.867 123 R HN 0.173 nan 8.270 nan 0.000 0.465 124 R N 0.004 120.382 120.500 -0.203 0.000 2.422 124 R HA 0.215 4.555 4.340 0.000 0.000 0.307 124 R C -1.993 174.145 176.300 -0.269 0.000 1.004 124 R CA -1.658 54.315 56.100 -0.211 0.000 0.882 124 R CB 1.613 31.792 30.300 -0.200 0.000 1.164 124 R HN -0.150 nan 8.270 nan 0.000 0.489 125 P HA -0.079 nan 4.420 nan 0.000 0.225 125 P C 0.273 177.323 177.300 -0.416 0.000 1.148 125 P CA 1.044 63.961 63.100 -0.305 0.000 0.779 125 P CB 0.269 31.862 31.700 -0.179 0.000 0.780 126 N N -0.656 117.860 118.700 -0.306 0.000 2.166 126 N HA -0.060 4.680 4.740 0.000 0.000 0.186 126 N C 0.344 175.617 175.510 -0.395 0.000 1.019 126 N CA 0.546 53.447 53.050 -0.249 0.000 0.856 126 N CB -0.215 38.178 38.487 -0.156 0.000 0.993 126 N HN 0.160 nan 8.380 nan 0.000 0.426 127 I N 0.591 120.852 120.570 -0.516 0.000 2.359 127 I HA 0.182 4.352 4.170 0.000 0.000 0.294 127 I C -1.094 174.643 176.117 -0.633 0.000 0.987 127 I CA -0.498 60.551 61.300 -0.417 0.000 1.225 127 I CB 1.072 38.913 38.000 -0.266 0.000 1.366 127 I HN -0.120 nan 8.210 nan 0.000 0.466 128 F N 7.028 126.849 119.950 -0.215 0.000 2.359 128 F HA 0.361 4.888 4.527 0.000 0.000 0.370 128 F C -2.060 173.712 175.800 -0.048 0.000 1.077 128 F CA -2.452 55.468 58.000 -0.134 0.000 1.136 128 F CB 0.582 39.474 39.000 -0.180 0.000 1.387 128 F HN 0.228 nan 8.300 nan 0.000 0.468 129 P HA 0.198 nan 4.420 nan 0.000 0.269 129 P C -0.761 176.573 177.300 0.057 0.000 1.209 129 P CA 0.006 63.120 63.100 0.023 0.000 0.776 129 P CB 1.622 33.312 31.700 -0.018 0.000 0.876 130 L N 3.028 124.265 121.223 0.024 0.000 2.504 130 L HA 0.334 4.674 4.340 0.000 0.000 0.265 130 L C 0.180 177.057 176.870 0.011 0.000 0.975 130 L CA -0.631 54.216 54.840 0.011 0.000 0.864 130 L CB 2.036 44.059 42.059 -0.061 0.000 1.212 130 L HN 0.268 nan 8.230 nan 0.000 0.416 131 L N 4.120 125.371 121.223 0.046 0.000 2.404 131 L HA 0.636 4.976 4.340 0.000 0.000 0.277 131 L C 0.155 177.095 176.870 0.117 0.000 1.184 131 L CA 0.266 55.151 54.840 0.075 0.000 1.013 131 L CB 0.044 42.138 42.059 0.058 0.000 1.318 131 L HN 0.777 nan 8.230 nan 0.000 0.435 132 A N 2.900 125.807 122.820 0.145 0.000 2.609 132 A HA 0.422 4.742 4.320 0.000 0.000 0.291 132 A C -1.591 176.162 177.584 0.281 0.000 1.096 132 A CA -0.754 51.421 52.037 0.229 0.000 0.684 132 A CB 1.338 20.505 19.000 0.278 0.000 1.282 132 A HN 0.396 nan 8.150 nan 0.000 0.412 133 D N 1.206 121.818 120.400 0.354 0.000 2.316 133 D HA 0.480 5.120 4.640 0.000 0.000 0.245 133 D C 1.215 177.638 176.300 0.204 0.000 1.171 133 D CA 0.513 54.656 54.000 0.238 0.000 0.856 133 D CB 1.606 42.607 40.800 0.335 0.000 1.090 133 D HN 0.619 nan 8.370 nan 0.000 0.476 134 A N 4.902 127.749 122.820 0.045 0.000 2.186 134 A HA -0.173 4.147 4.320 0.000 0.000 0.219 134 A C 1.994 179.608 177.584 0.051 0.000 1.159 134 A CA 1.025 53.141 52.037 0.131 0.000 0.680 134 A CB -0.177 18.836 19.000 0.021 0.000 0.787 134 A HN 0.641 nan 8.150 nan 0.000 0.467 135 R N -1.797 118.602 120.500 -0.167 0.000 2.193 135 R HA 0.038 4.378 4.340 0.000 0.000 0.213 135 R C -0.563 175.445 176.300 -0.488 0.000 1.055 135 R CA 0.584 56.438 56.100 -0.409 0.000 0.995 135 R CB -0.045 29.834 30.300 -0.701 0.000 0.893 135 R HN 0.552 nan 8.270 nan 0.000 0.459 136 F N 1.207 121.201 119.950 0.074 0.000 2.363 136 F HA 0.300 4.827 4.527 0.000 0.000 0.366 136 F C -1.589 174.097 175.800 -0.191 0.000 1.083 136 F CA -2.502 55.500 58.000 0.003 0.000 1.176 136 F CB 1.562 40.576 39.000 0.023 0.000 1.432 136 F HN -0.177 nan 8.300 nan 0.000 0.482 137 P HA -0.142 nan 4.420 nan 0.000 0.234 137 P C 0.905 177.692 177.300 -0.855 0.000 1.167 137 P CA 0.992 63.524 63.100 -0.947 0.000 0.763 137 P CB 0.310 31.411 31.700 -0.997 0.000 0.835 138 Q N 0.594 120.109 119.800 -0.475 0.000 2.124 138 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 138 Q C 2.237 178.156 176.000 -0.134 0.000 0.977 138 Q CA 2.035 57.705 55.803 -0.222 0.000 0.850 138 Q CB -1.075 27.630 28.738 -0.054 0.000 0.901 138 Q HN 0.368 nan 8.270 nan 0.000 0.429 139 S N -0.664 114.984 115.700 -0.088 0.000 2.607 139 S HA -0.071 4.399 4.470 0.000 0.000 0.224 139 S C 0.812 175.507 174.600 0.158 0.000 0.969 139 S CA 0.519 58.752 58.200 0.055 0.000 0.927 139 S CB -0.301 62.991 63.200 0.153 0.000 0.772 139 S HN 0.636 nan 8.310 nan 0.000 0.533 140 Y N -2.147 118.181 120.300 0.047 0.000 2.729 140 Y HA 0.527 5.077 4.550 0.000 0.000 0.266 140 Y C 1.270 177.149 175.900 -0.036 0.000 1.064 140 Y CA -1.169 56.929 58.100 -0.003 0.000 1.251 140 Y CB -0.116 38.326 38.460 -0.030 0.000 1.379 140 Y HN 0.015 nan 8.280 nan 0.000 0.569 141 K N 1.425 121.782 120.400 -0.072 0.000 2.107 141 K HA -0.178 4.142 4.320 0.000 0.000 0.211 141 K C 1.067 177.706 176.600 0.065 0.000 1.049 141 K CA 2.114 58.460 56.287 0.099 0.000 0.927 141 K CB -0.188 32.355 32.500 0.070 0.000 0.714 141 K HN 0.375 nan 8.250 nan 0.000 0.452 142 S N -0.326 115.398 115.700 0.040 0.000 2.671 142 S HA 0.046 4.516 4.470 0.000 0.000 0.220 142 S C 1.024 175.633 174.600 0.017 0.000 0.951 142 S CA 0.134 58.354 58.200 0.033 0.000 0.932 142 S CB 0.686 63.909 63.200 0.038 0.000 0.777 142 S HN 0.117 nan 8.310 nan 0.000 0.508 143 V N -0.053 119.855 119.914 -0.010 0.000 3.350 143 V HA 0.185 4.305 4.120 0.000 0.000 0.246 143 V C 0.785 176.778 176.094 -0.168 0.000 1.363 143 V CA 0.082 62.367 62.300 -0.025 0.000 1.162 143 V CB 0.277 32.130 31.823 0.050 0.000 0.947 143 V HN 0.448 nan 8.190 nan 0.000 0.454 144 V N 0.592 120.300 119.914 -0.343 0.000 3.134 144 V HA 0.692 4.812 4.120 0.000 0.000 0.313 144 V C -0.235 175.549 176.094 -0.515 0.000 1.069 144 V CA -0.538 61.273 62.300 -0.815 0.000 1.048 144 V CB 1.459 32.645 31.823 -1.063 0.000 1.119 144 V HN 0.665 nan 8.190 nan 0.000 0.461 145 E N 1.006 120.860 120.200 -0.577 0.000 2.316 145 E HA 0.513 4.863 4.350 0.000 0.000 0.258 145 E C -0.962 175.576 176.600 -0.103 0.000 0.952 145 E CA -1.201 55.080 56.400 -0.199 0.000 0.818 145 E CB 0.818 30.464 29.700 -0.090 0.000 1.260 145 E HN 0.624 nan 8.360 nan 0.000 0.416 146 N N -0.261 118.471 118.700 0.052 0.000 2.415 146 N HA 0.268 5.008 4.740 0.000 0.000 0.248 146 N C -0.537 175.035 175.510 0.103 0.000 1.271 146 N CA -0.143 52.983 53.050 0.126 0.000 0.913 146 N CB 1.132 39.696 38.487 0.129 0.000 1.129 146 N HN 0.469 nan 8.380 nan 0.000 0.444 147 V N -2.135 117.863 119.914 0.141 0.000 3.141 147 V HA 0.533 4.653 4.120 0.000 0.000 0.312 147 V C 0.085 176.265 176.094 0.143 0.000 1.157 147 V CA -0.717 61.671 62.300 0.147 0.000 1.041 147 V CB 2.256 34.181 31.823 0.169 0.000 1.071 147 V HN 0.451 nan 8.190 nan 0.000 0.441 148 D N 0.400 120.883 120.400 0.138 0.000 2.216 148 D HA 0.161 4.801 4.640 0.000 0.000 0.208 148 D C 0.475 176.859 176.300 0.139 0.000 0.960 148 D CA 1.179 55.254 54.000 0.126 0.000 0.861 148 D CB 0.841 41.705 40.800 0.108 0.000 0.985 148 D HN 0.386 nan 8.370 nan 0.000 0.493 149 V N 1.694 121.699 119.914 0.151 0.000 2.604 149 V HA 0.296 4.416 4.120 0.000 0.000 0.305 149 V C -0.318 175.880 176.094 0.173 0.000 1.043 149 V CA -0.734 61.662 62.300 0.160 0.000 0.888 149 V CB 3.101 35.019 31.823 0.158 0.000 0.995 149 V HN 0.053 nan 8.190 nan 0.000 0.429 150 L N 4.922 126.242 121.223 0.162 0.000 2.335 150 L HA 0.466 4.806 4.340 0.000 0.000 0.268 150 L C -1.270 175.655 176.870 0.092 0.000 1.037 150 L CA -0.539 54.386 54.840 0.142 0.000 0.895 150 L CB 0.533 42.670 42.059 0.131 0.000 1.266 150 L HN 0.767 nan 8.230 nan 0.000 0.439 151 Y N 3.948 124.207 120.300 -0.068 0.000 2.404 151 Y HA 0.341 4.891 4.550 0.000 0.000 0.344 151 Y C -0.490 175.241 175.900 -0.282 0.000 0.995 151 Y CA -0.150 57.817 58.100 -0.221 0.000 1.201 151 Y CB 1.042 39.262 38.460 -0.401 0.000 1.151 151 Y HN 0.199 nan 8.280 nan 0.000 0.517 152 V N 6.451 126.079 119.914 -0.476 0.000 2.349 152 V HA 0.211 4.331 4.120 0.000 0.000 0.284 152 V C -0.990 174.898 176.094 -0.343 0.000 1.014 152 V CA -0.698 61.429 62.300 -0.288 0.000 0.826 152 V CB 1.385 33.103 31.823 -0.174 0.000 1.009 152 V HN 0.692 nan 8.190 nan 0.000 0.431 153 D N 5.410 125.703 120.400 -0.177 0.000 2.443 153 D HA 0.420 5.060 4.640 0.000 0.000 0.281 153 D C -0.522 175.811 176.300 0.055 0.000 1.210 153 D CA -0.177 53.791 54.000 -0.053 0.000 0.875 153 D CB 0.642 41.476 40.800 0.056 0.000 1.125 153 D HN 0.577 nan 8.370 nan 0.000 0.503 154 I N -0.963 119.614 120.570 0.012 0.000 2.465 154 I HA 0.779 4.949 4.170 0.000 0.000 0.291 154 I C -0.016 176.110 176.117 0.014 0.000 1.014 154 I CA -1.474 59.840 61.300 0.022 0.000 1.093 154 I CB 2.210 40.194 38.000 -0.027 0.000 1.267 154 I HN 0.122 nan 8.210 nan 0.000 0.431 155 A N 6.060 128.907 122.820 0.045 0.000 2.544 155 A HA 0.526 4.846 4.320 0.000 0.000 0.301 155 A C -0.119 177.469 177.584 0.006 0.000 1.368 155 A CA -0.082 51.979 52.037 0.040 0.000 1.045 155 A CB -0.063 18.986 19.000 0.082 0.000 1.129 155 A HN 0.740 nan 8.150 nan 0.000 0.540 156 Q N 2.476 122.260 119.800 -0.026 0.000 2.386 156 Q HA 0.266 4.606 4.340 0.000 0.000 0.274 156 Q C -2.367 173.603 176.000 -0.050 0.000 1.011 156 Q CA -1.426 54.348 55.803 -0.048 0.000 0.867 156 Q CB 2.514 31.197 28.738 -0.093 0.000 1.409 156 Q HN 0.407 nan 8.270 nan 0.000 0.395 157 P HA -0.132 nan 4.420 nan 0.000 0.216 157 P C 0.374 177.639 177.300 -0.059 0.000 1.153 157 P CA 1.413 64.484 63.100 -0.048 0.000 0.848 157 P CB 0.237 31.914 31.700 -0.039 0.000 0.787 158 D N 0.324 120.681 120.400 -0.070 0.000 2.538 158 D HA -0.054 4.586 4.640 0.000 0.000 0.234 158 D C 1.529 177.776 176.300 -0.088 0.000 1.191 158 D CA -0.135 53.817 54.000 -0.080 0.000 0.828 158 D CB -0.607 40.138 40.800 -0.092 0.000 0.981 158 D HN 0.347 nan 8.370 nan 0.000 0.490 159 Q N -0.019 119.732 119.800 -0.082 0.000 2.096 159 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 159 Q C 1.197 177.143 176.000 -0.090 0.000 0.982 159 Q CA 1.662 57.414 55.803 -0.085 0.000 0.850 159 Q CB -0.908 27.785 28.738 -0.076 0.000 0.901 159 Q HN 0.070 nan 8.270 nan 0.000 0.422 160 T N 1.260 115.759 114.554 -0.091 0.000 2.777 160 T HA -0.132 4.218 4.350 0.000 0.000 0.266 160 T C 0.900 175.541 174.700 -0.099 0.000 1.040 160 T CA 1.553 63.588 62.100 -0.109 0.000 1.141 160 T CB -0.366 68.442 68.868 -0.099 0.000 0.868 160 T HN 0.428 nan 8.240 nan 0.000 0.444 161 D N 1.050 121.403 120.400 -0.078 0.000 2.117 161 D HA -0.002 4.638 4.640 0.000 0.000 0.197 161 D C 1.935 178.211 176.300 -0.040 0.000 0.987 161 D CA 0.700 54.664 54.000 -0.060 0.000 0.829 161 D CB -0.364 40.388 40.800 -0.080 0.000 0.961 161 D HN 0.351 nan 8.370 nan 0.000 0.460 162 I N 0.972 121.504 120.570 -0.064 0.000 2.226 162 I HA -0.276 3.894 4.170 0.000 0.000 0.245 162 I C 2.426 178.564 176.117 0.035 0.000 1.100 162 I CA 1.044 62.326 61.300 -0.031 0.000 1.374 162 I CB -0.311 37.642 38.000 -0.079 0.000 1.057 162 I HN -0.007 nan 8.210 nan 0.000 0.413 163 A N 1.170 123.976 122.820 -0.024 0.000 1.877 163 A HA -0.165 4.155 4.320 0.000 0.000 0.216 163 A C 2.308 179.877 177.584 -0.025 0.000 1.186 163 A CA 1.553 53.566 52.037 -0.040 0.000 0.620 163 A CB -0.874 18.048 19.000 -0.129 0.000 0.822 163 A HN 0.381 nan 8.150 nan 0.000 0.443 164 I N -2.150 118.393 120.570 -0.045 0.000 2.208 164 I HA -0.283 3.887 4.170 0.000 0.000 0.245 164 I C 2.463 178.664 176.117 0.140 0.000 1.097 164 I CA 1.682 63.001 61.300 0.032 0.000 1.363 164 I CB -0.418 37.615 38.000 0.056 0.000 1.051 164 I HN 0.467 nan 8.210 nan 0.000 0.413 165 Y N 1.885 122.196 120.300 0.018 0.000 2.181 165 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 165 Y C 2.468 178.447 175.900 0.130 0.000 1.146 165 Y CA 1.544 59.687 58.100 0.072 0.000 1.164 165 Y CB -0.440 38.041 38.460 0.035 0.000 0.982 165 Y HN 0.184 nan 8.280 nan 0.000 0.515 166 N N -0.048 118.740 118.700 0.146 0.000 2.223 166 N HA -0.169 4.571 4.740 0.000 0.000 0.185 166 N C 1.909 177.473 175.510 0.090 0.000 1.016 166 N CA 1.107 54.231 53.050 0.125 0.000 0.863 166 N CB -0.278 38.359 38.487 0.250 0.000 0.983 166 N HN 0.451 nan 8.380 nan 0.000 0.429 167 A N 2.464 125.304 122.820 0.033 0.000 1.858 167 A HA -0.187 4.133 4.320 0.000 0.000 0.216 167 A C 1.985 179.410 177.584 -0.265 0.000 1.190 167 A CA 1.679 53.657 52.037 -0.098 0.000 0.617 167 A CB -0.459 18.502 19.000 -0.066 0.000 0.827 167 A HN 0.477 nan 8.150 nan 0.000 0.443 168 K N -2.035 118.222 120.400 -0.238 0.000 2.555 168 K HA 0.061 4.381 4.320 0.000 0.000 0.193 168 K C 1.211 177.593 176.600 -0.365 0.000 1.032 168 K CA 1.022 57.175 56.287 -0.223 0.000 1.004 168 K CB -0.287 32.130 32.500 -0.138 0.000 0.804 168 K HN 0.403 nan 8.250 nan 0.000 0.496 169 F N -0.217 119.429 119.950 -0.508 0.000 2.274 169 F HA 0.203 4.730 4.527 0.000 0.000 0.288 169 F C 1.358 176.756 175.800 -0.669 0.000 1.069 169 F CA 0.762 58.259 58.000 -0.837 0.000 1.343 169 F CB 0.319 38.364 39.000 -1.591 0.000 1.089 169 F HN -0.112 nan 8.300 nan 0.000 0.517 170 F N -2.136 117.888 119.950 0.122 0.000 2.778 170 F HA 0.251 4.778 4.527 0.000 0.000 0.314 170 F C 0.457 176.293 175.800 0.059 0.000 1.073 170 F CA -0.292 57.754 58.000 0.076 0.000 1.218 170 F CB 0.635 39.679 39.000 0.074 0.000 1.037 170 F HN -0.373 nan 8.300 nan 0.000 0.594 171 L N 3.171 124.501 121.223 0.180 0.000 2.313 171 L HA 0.234 4.574 4.340 0.000 0.000 0.282 171 L C 0.133 177.114 176.870 0.185 0.000 1.092 171 L CA 0.020 54.951 54.840 0.151 0.000 0.831 171 L CB 0.754 42.851 42.059 0.063 0.000 1.159 171 L HN 0.100 nan 8.230 nan 0.000 0.442 172 K N 2.804 123.308 120.400 0.173 0.000 2.485 172 K HA 0.090 4.410 4.320 0.000 0.000 0.277 172 K C -0.328 176.375 176.600 0.171 0.000 0.990 172 K CA -0.414 55.960 56.287 0.146 0.000 0.994 172 K CB 0.785 33.350 32.500 0.108 0.000 0.906 172 K HN 0.395 nan 8.250 nan 0.000 0.488 173 V N 4.391 124.363 119.914 0.096 0.000 2.617 173 V HA -0.125 3.995 4.120 0.000 0.000 0.304 173 V C 1.176 177.266 176.094 -0.007 0.000 1.040 173 V CA 0.620 62.909 62.300 -0.018 0.000 1.149 173 V CB 0.056 31.816 31.823 -0.104 0.000 0.914 173 V HN 1.004 nan 8.190 nan 0.000 0.487 174 N N 1.693 120.372 118.700 -0.035 0.000 2.909 174 N HA -0.150 4.590 4.740 0.000 0.000 0.242 174 N C 0.752 176.296 175.510 0.057 0.000 0.975 174 N CA 0.624 53.674 53.050 -0.001 0.000 0.921 174 N CB -0.441 38.040 38.487 -0.010 0.000 1.112 174 N HN 0.904 nan 8.380 nan 0.000 0.581 175 G N 0.110 108.973 108.800 0.104 0.000 2.599 175 G HA2 0.407 4.367 3.960 0.000 0.000 0.264 175 G HA3 0.407 4.367 3.960 0.000 0.000 0.264 175 G C -0.379 174.615 174.900 0.157 0.000 1.200 175 G CA -0.023 45.156 45.100 0.132 0.000 0.896 175 G HN 0.158 nan 8.290 nan 0.000 0.536 176 D N -0.541 119.952 120.400 0.154 0.000 2.228 176 D HA 0.516 5.156 4.640 0.000 0.000 0.247 176 D C -0.098 176.312 176.300 0.183 0.000 0.995 176 D CA -0.250 53.850 54.000 0.166 0.000 0.903 176 D CB 2.037 42.914 40.800 0.128 0.000 1.205 176 D HN 0.284 nan 8.370 nan 0.000 0.459 177 M N 2.001 121.715 119.600 0.189 0.000 2.197 177 M HA 0.380 4.860 4.480 0.000 0.000 0.301 177 M C -1.867 174.458 176.300 0.042 0.000 0.987 177 M CA -0.670 54.704 55.300 0.124 0.000 0.921 177 M CB 0.938 33.618 32.600 0.135 0.000 1.569 177 M HN 0.236 nan 8.290 nan 0.000 0.431 178 L N 6.131 127.354 121.223 -0.001 0.000 2.259 178 L HA 0.460 4.800 4.340 0.000 0.000 0.288 178 L C -0.896 175.796 176.870 -0.297 0.000 1.051 178 L CA -0.253 54.528 54.840 -0.098 0.000 0.824 178 L CB 1.128 43.193 42.059 0.009 0.000 1.206 178 L HN 0.652 nan 8.230 nan 0.000 0.429 179 L N 4.836 125.916 121.223 -0.238 0.000 2.280 179 L HA 0.476 4.816 4.340 0.000 0.000 0.287 179 L C -0.525 176.207 176.870 -0.230 0.000 1.023 179 L CA -0.721 53.964 54.840 -0.258 0.000 0.819 179 L CB 1.737 43.670 42.059 -0.209 0.000 1.212 179 L HN 0.248 nan 8.230 nan 0.000 0.420 180 V N 6.548 126.311 119.914 -0.253 0.000 2.427 180 V HA 0.210 4.330 4.120 0.000 0.000 0.268 180 V C 0.522 176.569 176.094 -0.078 0.000 1.046 180 V CA -0.158 62.063 62.300 -0.131 0.000 0.970 180 V CB 1.042 32.819 31.823 -0.076 0.000 1.001 180 V HN 0.538 nan 8.190 nan 0.000 0.476 181 I N 6.085 126.619 120.570 -0.060 0.000 2.301 181 I HA 0.279 4.449 4.170 0.000 0.000 0.292 181 I C 0.454 176.515 176.117 -0.093 0.000 1.046 181 I CA -0.250 61.031 61.300 -0.032 0.000 1.282 181 I CB 0.592 38.629 38.000 0.061 0.000 1.409 181 I HN 0.540 nan 8.210 nan 0.000 0.484 182 K N 6.166 126.456 120.400 -0.183 0.000 2.244 182 K HA 0.401 4.721 4.320 0.000 0.000 0.263 182 K C 0.938 177.406 176.600 -0.221 0.000 1.103 182 K CA -0.264 55.774 56.287 -0.414 0.000 0.966 182 K CB 1.428 33.773 32.500 -0.258 0.000 1.429 182 K HN 0.741 nan 8.250 nan 0.000 0.434 183 A N 3.376 126.088 122.820 -0.180 0.000 1.873 183 A HA -0.219 4.101 4.320 0.000 0.000 0.218 183 A C 1.928 179.439 177.584 -0.122 0.000 1.193 183 A CA 1.363 53.308 52.037 -0.153 0.000 0.629 183 A CB -0.140 18.736 19.000 -0.207 0.000 0.826 183 A HN 0.559 nan 8.150 nan 0.000 0.447 184 R N 0.223 120.663 120.500 -0.100 0.000 2.235 184 R HA -0.020 4.320 4.340 0.000 0.000 0.213 184 R C 1.636 177.915 176.300 -0.035 0.000 1.059 184 R CA 1.307 57.376 56.100 -0.051 0.000 0.997 184 R CB -0.474 29.819 30.300 -0.011 0.000 0.884 184 R HN 0.671 nan 8.270 nan 0.000 0.462 185 S N -0.534 115.139 115.700 -0.045 0.000 2.540 185 S HA 0.195 4.665 4.470 0.000 0.000 0.218 185 S C 1.745 176.324 174.600 -0.036 0.000 0.977 185 S CA -0.218 57.968 58.200 -0.023 0.000 0.918 185 S CB 0.137 63.338 63.200 0.001 0.000 0.806 185 S HN 0.100 nan 8.310 nan 0.000 0.496 186 I N 1.261 121.798 120.570 -0.056 0.000 2.429 186 I HA 0.171 4.341 4.170 0.000 0.000 0.247 186 I C 0.098 176.184 176.117 -0.051 0.000 1.099 186 I CA 0.739 62.006 61.300 -0.056 0.000 1.422 186 I CB 0.368 38.326 38.000 -0.069 0.000 1.112 186 I HN 0.182 nan 8.210 nan 0.000 0.430 187 D N -0.701 119.664 120.400 -0.058 0.000 2.484 187 D HA 0.098 4.738 4.640 0.000 0.000 0.206 187 D C 0.497 176.765 176.300 -0.053 0.000 1.322 187 D CA -0.109 53.860 54.000 -0.051 0.000 0.913 187 D CB 1.653 42.420 40.800 -0.055 0.000 1.559 187 D HN -0.045 nan 8.370 nan 0.000 0.565 188 V N 1.487 121.379 119.914 -0.037 0.000 2.970 188 V HA -0.020 4.100 4.120 0.000 0.000 0.260 188 V C 1.739 177.812 176.094 -0.035 0.000 1.100 188 V CA 1.590 63.870 62.300 -0.032 0.000 1.122 188 V CB -0.760 31.054 31.823 -0.016 0.000 0.721 188 V HN 0.485 nan 8.190 nan 0.000 0.483 189 T N -0.578 113.954 114.554 -0.037 0.000 2.852 189 T HA 0.063 4.413 4.350 0.000 0.000 0.256 189 T C 0.969 175.641 174.700 -0.047 0.000 1.038 189 T CA 0.620 62.699 62.100 -0.035 0.000 1.141 189 T CB -0.059 68.791 68.868 -0.029 0.000 0.869 189 T HN 0.474 nan 8.240 nan 0.000 0.439 190 K N 2.307 122.672 120.400 -0.059 0.000 2.380 190 K HA 0.063 4.383 4.320 0.000 0.000 0.267 190 K C 0.011 176.553 176.600 -0.096 0.000 0.990 190 K CA -0.175 56.067 56.287 -0.074 0.000 0.946 190 K CB 0.309 32.759 32.500 -0.083 0.000 0.937 190 K HN 0.175 nan 8.250 nan 0.000 0.491 191 D N 2.033 122.371 120.400 -0.102 0.000 2.425 191 D HA 0.005 4.646 4.640 0.000 0.000 0.247 191 D C -1.740 174.429 176.300 -0.218 0.000 1.147 191 D CA -1.684 52.242 54.000 -0.125 0.000 0.879 191 D CB 1.201 41.943 40.800 -0.097 0.000 1.179 191 D HN 0.179 nan 8.370 nan 0.000 0.456 192 P HA -0.150 nan 4.420 nan 0.000 0.216 192 P C 1.061 177.802 177.300 -0.932 0.000 1.150 192 P CA 1.433 64.210 63.100 -0.538 0.000 0.843 192 P CB 0.308 31.803 31.700 -0.341 0.000 0.787 193 K N -0.549 119.567 120.400 -0.472 0.000 2.217 193 K HA -0.090 4.230 4.320 0.000 0.000 0.202 193 K C 1.931 178.421 176.600 -0.183 0.000 1.051 193 K CA 0.880 57.009 56.287 -0.263 0.000 0.952 193 K CB -0.074 32.405 32.500 -0.035 0.000 0.736 193 K HN 0.070 nan 8.250 nan 0.000 0.453 194 E N 0.286 120.372 120.200 -0.190 0.000 2.107 194 E HA -0.142 4.208 4.350 0.000 0.000 0.191 194 E C 1.971 178.493 176.600 -0.130 0.000 0.982 194 E CA 0.916 57.245 56.400 -0.118 0.000 0.809 194 E CB -0.029 29.613 29.700 -0.097 0.000 0.756 194 E HN 0.379 nan 8.360 nan 0.000 0.459 195 I N 0.687 121.117 120.570 -0.233 0.000 2.252 195 I HA -0.277 3.893 4.170 0.000 0.000 0.245 195 I C 2.234 178.305 176.117 -0.076 0.000 1.102 195 I CA 1.002 62.190 61.300 -0.186 0.000 1.385 195 I CB -0.354 37.497 38.000 -0.249 0.000 1.064 195 I HN 0.010 nan 8.210 nan 0.000 0.414 196 Y N 1.001 121.273 120.300 -0.046 0.000 2.165 196 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 196 Y C 2.550 178.428 175.900 -0.037 0.000 1.155 196 Y CA 1.167 59.240 58.100 -0.045 0.000 1.164 196 Y CB -1.064 37.374 38.460 -0.037 0.000 0.978 196 Y HN 0.122 nan 8.280 nan 0.000 0.513 197 K N 0.063 120.530 120.400 0.111 0.000 2.025 197 K HA -0.140 4.180 4.320 0.000 0.000 0.207 197 K C 2.181 178.798 176.600 0.029 0.000 1.049 197 K CA 1.876 58.198 56.287 0.058 0.000 0.933 197 K CB -0.218 32.302 32.500 0.034 0.000 0.714 197 K HN 0.455 nan 8.250 nan 0.000 0.438 198 T N -0.958 113.601 114.554 0.008 0.000 2.867 198 T HA -0.047 4.303 4.350 0.000 0.000 0.268 198 T C 1.523 176.220 174.700 -0.004 0.000 1.057 198 T CA 0.806 62.904 62.100 -0.004 0.000 1.136 198 T CB -0.132 68.724 68.868 -0.021 0.000 0.874 198 T HN 0.137 nan 8.240 nan 0.000 0.466 199 E N 1.096 121.297 120.200 0.001 0.000 2.072 199 E HA 0.020 4.370 4.350 0.000 0.000 0.190 199 E C 2.554 179.143 176.600 -0.019 0.000 0.982 199 E CA 0.653 57.045 56.400 -0.013 0.000 0.803 199 E CB -0.710 28.985 29.700 -0.008 0.000 0.755 199 E HN 0.426 nan 8.360 nan 0.000 0.453 200 V N 1.825 121.741 119.914 0.002 0.000 2.332 200 V HA -0.255 3.865 4.120 0.000 0.000 0.248 200 V C 2.193 178.292 176.094 0.009 0.000 1.055 200 V CA 1.857 64.156 62.300 -0.001 0.000 1.038 200 V CB -0.484 31.348 31.823 0.016 0.000 0.651 200 V HN 0.260 nan 8.190 nan 0.000 0.450 201 E N -0.269 119.939 120.200 0.013 0.000 2.160 201 E HA -0.246 4.104 4.350 0.000 0.000 0.195 201 E C 2.310 178.923 176.600 0.023 0.000 0.991 201 E CA 1.146 57.557 56.400 0.020 0.000 0.810 201 E CB -0.130 29.578 29.700 0.014 0.000 0.742 201 E HN 0.571 nan 8.360 nan 0.000 0.466 202 K N 0.357 120.761 120.400 0.006 0.000 2.097 202 K HA -0.122 4.198 4.320 0.000 0.000 0.206 202 K C 2.155 178.772 176.600 0.028 0.000 1.049 202 K CA 0.876 57.167 56.287 0.007 0.000 0.933 202 K CB -0.049 32.438 32.500 -0.023 0.000 0.717 202 K HN 0.149 nan 8.250 nan 0.000 0.442 203 L N 0.748 121.971 121.223 -0.001 0.000 2.056 203 L HA -0.166 4.174 4.340 0.000 0.000 0.207 203 L C 2.157 179.155 176.870 0.213 0.000 1.078 203 L CA 1.321 56.177 54.840 0.026 0.000 0.749 203 L CB -0.372 41.625 42.059 -0.104 0.000 0.901 203 L HN 0.227 nan 8.230 nan 0.000 0.433 204 E N -0.042 120.237 120.200 0.131 0.000 2.107 204 E HA -0.141 4.209 4.350 0.000 0.000 0.191 204 E C 1.741 178.405 176.600 0.108 0.000 0.982 204 E CA 0.676 57.151 56.400 0.125 0.000 0.809 204 E CB -0.069 29.677 29.700 0.077 0.000 0.756 204 E HN 0.460 nan 8.360 nan 0.000 0.459 205 N N 0.711 119.465 118.700 0.089 0.000 2.459 205 N HA -0.065 4.675 4.740 0.000 0.000 0.181 205 N C 1.458 177.027 175.510 0.099 0.000 1.046 205 N CA 0.303 53.398 53.050 0.074 0.000 0.904 205 N CB 0.175 38.692 38.487 0.050 0.000 0.964 205 N HN -0.007 nan 8.380 nan 0.000 0.444 206 S N 1.697 117.492 115.700 0.158 0.000 2.074 206 S HA 0.020 4.490 4.470 0.000 0.000 0.169 206 S C 0.319 175.033 174.600 0.189 0.000 1.394 206 S CA 0.179 58.511 58.200 0.220 0.000 1.971 206 S CB 0.050 63.481 63.200 0.386 0.000 0.449 206 S HN 0.447 nan 8.310 nan 0.000 0.364 207 N N 0.599 119.433 118.700 0.225 0.000 2.716 207 N HA 0.258 4.998 4.740 0.000 0.000 0.245 207 N C -1.868 173.626 175.510 -0.026 0.000 1.495 207 N CA -0.274 52.817 53.050 0.068 0.000 0.759 207 N CB -0.714 37.737 38.487 -0.060 0.000 1.261 207 N HN 0.320 nan 8.380 nan 0.000 0.515 208 F N 0.362 120.381 119.950 0.115 0.000 2.469 208 F HA 0.371 4.898 4.527 0.000 0.000 0.332 208 F C 0.819 176.656 175.800 0.061 0.000 1.103 208 F CA -0.811 57.260 58.000 0.117 0.000 0.979 208 F CB 2.297 41.364 39.000 0.111 0.000 1.137 208 F HN 0.141 nan 8.300 nan 0.000 0.463 209 E N 2.094 122.409 120.200 0.193 0.000 2.028 209 E HA 0.189 4.539 4.350 0.000 0.000 0.266 209 E C -0.831 175.838 176.600 0.114 0.000 0.962 209 E CA -0.485 55.981 56.400 0.110 0.000 0.784 209 E CB 0.653 30.385 29.700 0.053 0.000 1.114 209 E HN 0.542 nan 8.360 nan 0.000 0.414 210 T N 5.326 119.940 114.554 0.100 0.000 2.758 210 T HA 0.012 4.362 4.350 0.000 0.000 0.281 210 T C 1.292 176.022 174.700 0.050 0.000 0.963 210 T CA 0.387 62.530 62.100 0.071 0.000 1.201 210 T CB 0.220 69.117 68.868 0.048 0.000 0.906 210 T HN 0.497 nan 8.240 nan 0.000 0.528 211 I N 1.383 121.982 120.570 0.049 0.000 2.512 211 I HA 0.125 4.295 4.170 0.000 0.000 0.247 211 I C 1.251 177.380 176.117 0.020 0.000 1.094 211 I CA 0.598 61.919 61.300 0.036 0.000 1.427 211 I CB 0.270 38.295 38.000 0.043 0.000 1.149 211 I HN 0.515 nan 8.210 nan 0.000 0.438 212 Q N 0.852 120.660 119.800 0.013 0.000 2.320 212 Q HA 0.510 4.850 4.340 0.000 0.000 0.272 212 Q C -1.691 174.296 176.000 -0.021 0.000 1.023 212 Q CA -0.449 55.352 55.803 -0.003 0.000 0.855 212 Q CB 2.730 31.466 28.738 -0.003 0.000 1.367 212 Q HN 0.151 nan 8.270 nan 0.000 0.406 213 I N 4.796 125.345 120.570 -0.035 0.000 2.410 213 I HA 0.442 4.612 4.170 0.000 0.000 0.286 213 I C -0.603 175.462 176.117 -0.086 0.000 1.009 213 I CA -0.541 60.719 61.300 -0.068 0.000 1.111 213 I CB 1.424 39.385 38.000 -0.065 0.000 1.262 213 I HN 0.472 nan 8.210 nan 0.000 0.443 214 I N 5.075 125.581 120.570 -0.108 0.000 2.441 214 I HA 0.289 4.459 4.170 0.000 0.000 0.295 214 I C -0.069 175.952 176.117 -0.159 0.000 0.994 214 I CA -0.565 60.673 61.300 -0.104 0.000 1.144 214 I CB 1.864 39.822 38.000 -0.070 0.000 1.314 214 I HN 0.545 nan 8.210 nan 0.000 0.445 215 N N 5.170 123.788 118.700 -0.136 0.000 2.414 215 N HA 0.191 4.931 4.740 0.000 0.000 0.256 215 N C 0.170 175.636 175.510 -0.073 0.000 1.029 215 N CA -0.511 52.453 53.050 -0.143 0.000 0.948 215 N CB 0.742 39.173 38.487 -0.092 0.000 1.102 215 N HN 0.491 nan 8.380 nan 0.000 0.496 216 L N 2.285 123.480 121.223 -0.046 0.000 2.713 216 L HA 0.119 4.459 4.340 0.000 0.000 0.245 216 L C 0.613 177.474 176.870 -0.015 0.000 1.169 216 L CA 0.533 55.376 54.840 0.004 0.000 0.962 216 L CB -2.089 39.985 42.059 0.026 0.000 1.161 216 L HN 0.708 nan 8.230 nan 0.000 0.427 217 D N -0.115 120.251 120.400 -0.057 0.000 2.273 217 D HA 0.032 4.672 4.640 0.000 0.000 0.247 217 D C -1.049 175.064 176.300 -0.312 0.000 1.313 217 D CA -0.568 53.368 54.000 -0.107 0.000 0.974 217 D CB 0.531 41.293 40.800 -0.064 0.000 1.157 217 D HN -0.072 nan 8.370 nan 0.000 0.533 218 P HA -0.319 nan 4.420 nan 0.000 0.228 218 P C 0.661 177.747 177.300 -0.356 0.000 0.675 218 P CA 2.397 65.255 63.100 -0.403 0.000 1.127 218 P CB -0.651 30.607 31.700 -0.736 0.000 0.557 219 Y N -0.882 119.269 120.300 -0.249 0.000 2.220 219 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 219 Y C 0.709 176.520 175.900 -0.148 0.000 1.129 219 Y CA 1.163 59.028 58.100 -0.391 0.000 1.161 219 Y CB -0.617 37.540 38.460 -0.506 0.000 0.997 219 Y HN 0.083 nan 8.280 nan 0.000 0.522 220 D N -0.843 119.566 120.400 0.014 0.000 2.788 220 D HA 0.257 4.897 4.640 0.000 0.000 0.247 220 D C -1.057 175.280 176.300 0.062 0.000 1.236 220 D CA -0.655 53.332 54.000 -0.022 0.000 0.898 220 D CB 1.324 42.007 40.800 -0.196 0.000 1.401 220 D HN -0.100 nan 8.370 nan 0.000 0.549 221 K N 1.942 122.404 120.400 0.104 0.000 2.298 221 K HA 0.181 4.501 4.320 0.000 0.000 0.280 221 K C -0.420 176.328 176.600 0.246 0.000 1.032 221 K CA -0.391 55.979 56.287 0.139 0.000 0.958 221 K CB 0.586 33.148 32.500 0.103 0.000 0.978 221 K HN 0.450 nan 8.250 nan 0.000 0.472 222 D N 1.886 122.407 120.400 0.202 0.000 2.723 222 D HA -0.204 4.436 4.640 0.000 0.000 0.236 222 D C -0.551 175.886 176.300 0.227 0.000 1.138 222 D CA 1.163 55.281 54.000 0.196 0.000 0.676 222 D CB -1.208 39.645 40.800 0.088 0.000 1.069 222 D HN 0.569 nan 8.370 nan 0.000 0.430 223 H N -0.972 118.207 119.070 0.181 0.000 2.768 223 H HA 0.746 5.302 4.556 0.000 0.000 0.371 223 H C -0.266 175.015 175.328 -0.078 0.000 1.151 223 H CA -0.428 55.685 56.048 0.108 0.000 1.165 223 H CB 2.323 32.111 29.762 0.043 0.000 1.722 223 H HN 0.172 nan 8.280 nan 0.000 0.543 224 A N 2.977 125.708 122.820 -0.148 0.000 2.549 224 A HA 0.525 4.845 4.320 0.000 0.000 0.297 224 A C -1.424 176.030 177.584 -0.215 0.000 1.061 224 A CA -0.605 51.187 52.037 -0.409 0.000 0.690 224 A CB 1.756 20.058 19.000 -1.163 0.000 1.287 224 A HN 0.611 nan 8.150 nan 0.000 0.402 225 I N 2.024 122.489 120.570 -0.175 0.000 2.433 225 I HA 0.610 4.780 4.170 0.000 0.000 0.292 225 I C -1.224 174.819 176.117 -0.124 0.000 1.001 225 I CA -0.872 60.351 61.300 -0.128 0.000 1.119 225 I CB 1.727 39.675 38.000 -0.086 0.000 1.289 225 I HN 0.396 nan 8.210 nan 0.000 0.438 226 V N 7.800 127.645 119.914 -0.115 0.000 2.398 226 V HA 0.365 4.485 4.120 0.000 0.000 0.286 226 V C -0.392 175.669 176.094 -0.055 0.000 1.026 226 V CA -0.686 61.565 62.300 -0.082 0.000 0.868 226 V CB 1.547 33.321 31.823 -0.083 0.000 0.982 226 V HN 0.514 nan 8.190 nan 0.000 0.443 227 L N 5.822 127.034 121.223 -0.017 0.000 2.296 227 L HA 0.852 5.192 4.340 0.000 0.000 0.286 227 L C 0.075 176.976 176.870 0.052 0.000 1.023 227 L CA 0.617 55.469 54.840 0.021 0.000 0.812 227 L CB 1.517 43.593 42.059 0.029 0.000 1.223 227 L HN 0.863 nan 8.230 nan 0.000 0.421 228 S N 3.164 118.924 115.700 0.100 0.000 2.607 228 S HA 0.650 5.120 4.470 0.000 0.000 0.273 228 S C -1.098 173.642 174.600 0.234 0.000 1.148 228 S CA -1.113 57.187 58.200 0.166 0.000 0.833 228 S CB 1.558 64.884 63.200 0.209 0.000 1.130 228 S HN 0.584 nan 8.310 nan 0.000 0.470 229 K N 1.014 121.536 120.400 0.205 0.000 2.235 229 K HA 0.358 4.678 4.320 0.000 0.000 0.266 229 K C -1.519 175.130 176.600 0.081 0.000 0.980 229 K CA -0.616 55.763 56.287 0.154 0.000 0.849 229 K CB 1.263 33.807 32.500 0.074 0.000 1.098 229 K HN 0.662 nan 8.250 nan 0.000 0.445 230 Y N 3.302 123.498 120.300 -0.173 0.000 2.346 230 Y HA 0.105 4.655 4.550 0.000 0.000 0.330 230 Y C -0.076 175.638 175.900 -0.309 0.000 1.178 230 Y CA 0.290 58.058 58.100 -0.554 0.000 1.331 230 Y CB 0.623 38.768 38.460 -0.525 0.000 1.253 230 Y HN 0.438 nan 8.280 nan 0.000 0.529 231 K N 0.000 119.881 120.400 -0.865 0.000 2.780 231 K HA 0.000 4.320 4.320 0.000 0.000 0.191 231 K CA 0.000 55.917 56.287 -0.617 0.000 0.838 231 K CB 0.000 32.279 32.500 -0.368 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543