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 2czc_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVKVGVNGYG TIGKRVAYAV TKQDDMELIG ITKTKPDFEA YRAKELGIPV DATA SEQUENCE YAASEEFIPR FEKEGFEVAG TLNDLLEKVD IIVDATPGGI GAKNKPLYEK DATA SEQUENCE AGVKAIFQGG EKADVAEVSF VAQANYEAAL GKNYVRVVSC NTTGLVRTLS DATA SEQUENCE AIREYADYVY AVMIRRAADP NDTKRGPINA IKPTVEVPSH HGPDVQTVIP DATA SEQUENCE INIETMAFVV PTTLMHVHSV MVELKKPLTK DDVIDIFENT TRVLLFEKEK DATA SEQUENCE GFDSTAQIIE FARDLHREWN NLYEIAVWKE SINIKGNRLF YIQAVHQESD DATA SEQUENCE VIPENIDAIR AMFELADKWD SIKKTNKSLG ILK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.492 176.600 -0.181 0.000 0.988 2 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 2 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 3 V N 3.418 123.177 119.914 -0.258 0.000 2.557 3 V HA -0.042 2.853 4.120 -2.040 0.000 0.301 3 V C 0.230 176.163 176.094 -0.267 0.000 1.026 3 V CA 0.352 62.403 62.300 -0.416 0.000 1.137 3 V CB -0.055 31.423 31.823 -0.574 0.000 0.917 3 V HN 0.543 nan 8.190 nan 0.000 0.484 4 K N 4.271 124.527 120.400 -0.239 0.000 2.248 4 K HA 0.571 3.667 4.320 -2.040 0.000 0.281 4 K C -0.734 175.790 176.600 -0.127 0.000 1.054 4 K CA -0.309 55.891 56.287 -0.144 0.000 0.903 4 K CB 1.432 33.865 32.500 -0.111 0.000 1.077 4 K HN 0.499 nan 8.250 nan 0.000 0.474 5 V N 1.563 121.420 119.914 -0.094 0.000 2.715 5 V HA 0.710 3.605 4.120 -2.040 0.000 0.310 5 V C 0.333 176.387 176.094 -0.066 0.000 1.054 5 V CA -0.930 61.324 62.300 -0.076 0.000 0.928 5 V CB 2.023 33.809 31.823 -0.062 0.000 1.007 5 V HN 0.912 nan 8.190 nan 0.000 0.437 6 G N 1.376 110.128 108.800 -0.081 0.000 2.563 6 G HA2 0.660 3.395 3.960 -2.040 0.000 0.302 6 G HA3 0.660 3.395 3.960 -2.040 0.000 0.302 6 G C -1.685 173.174 174.900 -0.069 0.000 1.301 6 G CA -0.574 44.477 45.100 -0.082 0.000 0.965 6 G HN 0.562 nan 8.290 nan 0.000 0.480 7 V N 1.642 121.543 119.914 -0.020 0.000 2.407 7 V HA 0.356 3.252 4.120 -2.040 0.000 0.291 7 V C -0.537 175.577 176.094 0.035 0.000 1.018 7 V CA -1.151 61.155 62.300 0.009 0.000 0.842 7 V CB 1.522 33.398 31.823 0.088 0.000 0.996 7 V HN 0.686 nan 8.190 nan 0.000 0.426 8 N N 3.646 122.357 118.700 0.017 0.000 2.462 8 N HA 0.587 4.103 4.740 -2.040 0.000 0.242 8 N C 0.113 175.671 175.510 0.081 0.000 1.010 8 N CA 0.868 53.960 53.050 0.070 0.000 0.939 8 N CB 1.142 39.703 38.487 0.122 0.000 1.127 8 N HN 1.127 nan 8.380 nan 0.000 0.509 9 G N 3.356 112.217 108.800 0.101 0.000 2.662 9 G HA2 -0.195 2.541 3.960 -2.040 0.000 0.558 9 G HA3 -0.195 2.541 3.960 -2.040 0.000 0.558 9 G C -0.851 174.115 174.900 0.109 0.000 1.081 9 G CA -0.730 44.420 45.100 0.085 0.000 1.261 9 G HN 0.628 nan 8.290 nan 0.000 0.559 10 Y N 2.502 122.790 120.300 -0.020 0.000 2.960 10 Y HA 0.470 3.795 4.550 -2.043 0.000 0.393 10 Y C 1.297 177.160 175.900 -0.062 0.000 1.118 10 Y CA 0.393 58.477 58.100 -0.027 0.000 1.850 10 Y CB -0.202 38.256 38.460 -0.003 0.000 1.827 10 Y HN 0.680 nan 8.280 nan 0.000 0.463 11 G N -0.301 108.428 108.800 -0.118 0.000 2.695 11 G HA2 0.046 2.782 3.960 -2.040 0.000 0.213 11 G HA3 0.046 2.782 3.960 -2.040 0.000 0.213 11 G C 0.918 175.663 174.900 -0.259 0.000 1.406 11 G CA 0.152 45.154 45.100 -0.163 0.000 1.049 11 G HN 0.244 nan 8.290 nan 0.000 0.573 12 T N 0.635 115.065 114.554 -0.207 0.000 2.624 12 T HA -0.174 2.952 4.350 -2.040 0.000 0.268 12 T C 2.318 176.840 174.700 -0.296 0.000 1.041 12 T CA 1.479 63.426 62.100 -0.255 0.000 1.159 12 T CB -0.178 68.585 68.868 -0.174 0.000 0.863 12 T HN 0.196 nan 8.240 nan 0.000 0.434 13 I N 1.088 121.539 120.570 -0.199 0.000 2.277 13 I HA 0.046 2.991 4.170 -2.040 0.000 0.243 13 I C 2.993 179.004 176.117 -0.176 0.000 1.094 13 I CA 1.196 62.397 61.300 -0.165 0.000 1.393 13 I CB -1.964 35.987 38.000 -0.082 0.000 1.078 13 I HN 0.325 nan 8.210 nan 0.000 0.417 14 G N 2.586 111.291 108.800 -0.158 0.000 2.469 14 G HA2 -0.300 2.436 3.960 -2.040 0.000 0.219 14 G HA3 -0.300 2.436 3.960 -2.040 0.000 0.219 14 G C 1.659 176.421 174.900 -0.230 0.000 1.150 14 G CA 1.248 46.274 45.100 -0.123 0.000 0.763 14 G HN 0.548 nan 8.290 nan 0.000 0.561 15 K N 0.178 120.239 120.400 -0.565 0.000 2.148 15 K HA 0.024 3.120 4.320 -2.040 0.000 0.204 15 K C 2.403 178.771 176.600 -0.387 0.000 1.050 15 K CA 0.880 56.672 56.287 -0.826 0.000 0.942 15 K CB -0.246 31.586 32.500 -1.114 0.000 0.724 15 K HN 0.222 nan 8.250 nan 0.000 0.446 16 R N 0.839 121.049 120.500 -0.483 0.000 2.119 16 R HA 0.033 3.149 4.340 -2.040 0.000 0.222 16 R C 2.294 178.637 176.300 0.072 0.000 1.088 16 R CA 0.776 56.693 56.100 -0.304 0.000 0.984 16 R CB -0.144 29.927 30.300 -0.381 0.000 0.884 16 R HN 0.006 nan 8.270 nan 0.000 0.447 17 V N 0.884 120.800 119.914 0.005 0.000 2.453 17 V HA -0.148 2.748 4.120 -2.040 0.000 0.247 17 V C 2.375 178.522 176.094 0.089 0.000 1.048 17 V CA 1.777 64.106 62.300 0.049 0.000 1.049 17 V CB -0.413 31.413 31.823 0.005 0.000 0.672 17 V HN 0.350 nan 8.190 nan 0.000 0.457 18 A N -0.356 122.539 122.820 0.126 0.000 1.883 18 A HA -0.294 2.801 4.320 -2.040 0.000 0.217 18 A C 2.176 179.898 177.584 0.230 0.000 1.186 18 A CA 2.256 54.411 52.037 0.197 0.000 0.624 18 A CB -0.840 18.376 19.000 0.359 0.000 0.822 18 A HN 0.657 nan 8.150 nan 0.000 0.444 19 Y N 0.760 121.191 120.300 0.219 0.000 2.128 19 Y HA -0.118 3.207 4.550 -2.041 0.000 0.284 19 Y C 2.599 178.605 175.900 0.177 0.000 1.154 19 Y CA 1.374 59.633 58.100 0.265 0.000 1.149 19 Y CB -0.701 38.047 38.460 0.480 0.000 0.976 19 Y HN 0.299 nan 8.280 nan 0.000 0.505 20 A N -0.269 122.551 122.820 0.001 0.000 1.940 20 A HA -0.185 2.911 4.320 -2.040 0.000 0.219 20 A C 2.357 179.847 177.584 -0.157 0.000 1.176 20 A CA 2.172 54.125 52.037 -0.141 0.000 0.631 20 A CB -1.402 17.601 19.000 0.004 0.000 0.814 20 A HN 0.386 nan 8.150 nan 0.000 0.446 21 V N 0.611 120.482 119.914 -0.072 0.000 2.343 21 V HA -0.236 2.660 4.120 -2.040 0.000 0.247 21 V C 2.927 178.970 176.094 -0.085 0.000 1.051 21 V CA 2.380 64.644 62.300 -0.060 0.000 1.036 21 V CB -1.377 30.434 31.823 -0.018 0.000 0.654 21 V HN 0.859 nan 8.190 nan 0.000 0.451 22 T N -2.374 112.121 114.554 -0.100 0.000 3.051 22 T HA -0.122 3.004 4.350 -2.040 0.000 0.269 22 T C 1.408 176.023 174.700 -0.142 0.000 1.127 22 T CA 0.790 62.836 62.100 -0.091 0.000 1.107 22 T CB -0.205 68.637 68.868 -0.043 0.000 0.898 22 T HN 0.358 nan 8.240 nan 0.000 0.517 23 K N 0.800 121.069 120.400 -0.218 0.000 2.358 23 K HA 0.206 3.302 4.320 -2.040 0.000 0.197 23 K C 0.167 176.701 176.600 -0.109 0.000 1.025 23 K CA 0.109 56.284 56.287 -0.187 0.000 1.104 23 K CB 0.474 32.806 32.500 -0.280 0.000 0.855 23 K HN 0.472 nan 8.250 nan 0.000 0.531 24 Q N 1.560 121.305 119.800 -0.092 0.000 2.368 24 Q HA 0.063 3.179 4.340 -2.040 0.000 0.256 24 Q C 0.162 176.132 176.000 -0.051 0.000 0.980 24 Q CA -0.109 55.657 55.803 -0.062 0.000 0.887 24 Q CB 1.378 30.082 28.738 -0.057 0.000 1.221 24 Q HN 0.160 nan 8.270 nan 0.000 0.458 25 D N 0.632 121.008 120.400 -0.039 0.000 2.363 25 D HA -0.133 3.283 4.640 -2.040 0.000 0.226 25 D C 0.222 176.499 176.300 -0.038 0.000 1.020 25 D CA 0.374 54.353 54.000 -0.035 0.000 0.892 25 D CB 0.159 40.944 40.800 -0.026 0.000 0.900 25 D HN 0.388 nan 8.370 nan 0.000 0.531 26 D N -0.453 119.922 120.400 -0.041 0.000 2.388 26 D HA 0.119 3.535 4.640 -2.040 0.000 0.221 26 D C 0.398 176.653 176.300 -0.076 0.000 1.133 26 D CA -0.221 53.749 54.000 -0.050 0.000 0.831 26 D CB -0.095 40.683 40.800 -0.038 0.000 0.962 26 D HN 0.242 nan 8.370 nan 0.000 0.502 27 M N -0.340 119.217 119.600 -0.072 0.000 2.667 27 M HA 0.410 3.666 4.480 -2.040 0.000 0.286 27 M C -1.166 175.090 176.300 -0.073 0.000 1.270 27 M CA -0.827 54.420 55.300 -0.088 0.000 0.826 27 M CB 3.433 35.986 32.600 -0.079 0.000 1.743 27 M HN -0.197 nan 8.290 nan 0.000 0.460 28 E N 1.698 121.852 120.200 -0.077 0.000 2.287 28 E HA 0.370 3.496 4.350 -2.040 0.000 0.274 28 E C -2.047 174.526 176.600 -0.044 0.000 0.896 28 E CA -0.709 55.658 56.400 -0.055 0.000 0.788 28 E CB 2.083 31.749 29.700 -0.057 0.000 1.244 28 E HN 0.554 nan 8.360 nan 0.000 0.408 29 L N 6.733 127.944 121.223 -0.020 0.000 2.325 29 L HA 0.182 3.297 4.340 -2.040 0.000 0.284 29 L C 0.268 177.144 176.870 0.009 0.000 1.089 29 L CA 0.196 55.036 54.840 -0.000 0.000 0.836 29 L CB 0.502 42.579 42.059 0.029 0.000 1.184 29 L HN 0.743 nan 8.230 nan 0.000 0.444 30 I N 3.693 124.262 120.570 -0.001 0.000 2.494 30 I HA 0.333 3.279 4.170 -2.040 0.000 0.250 30 I C 1.136 177.299 176.117 0.078 0.000 1.112 30 I CA 0.864 62.173 61.300 0.015 0.000 1.438 30 I CB -1.265 36.717 38.000 -0.031 0.000 1.111 30 I HN 0.697 nan 8.210 nan 0.000 0.431 31 G N 1.047 109.880 108.800 0.055 0.000 2.368 31 G HA2 0.508 3.244 3.960 -2.040 0.000 0.293 31 G HA3 0.508 3.244 3.960 -2.040 0.000 0.293 31 G C -1.684 173.255 174.900 0.064 0.000 1.467 31 G CA -0.446 44.740 45.100 0.143 0.000 0.804 31 G HN 0.052 nan 8.290 nan 0.000 0.535 32 I N -1.827 118.797 120.570 0.090 0.000 3.042 32 I HA 0.941 3.886 4.170 -2.040 0.000 0.310 32 I C 0.156 176.310 176.117 0.061 0.000 1.117 32 I CA -1.076 60.248 61.300 0.039 0.000 1.003 32 I CB 2.103 40.070 38.000 -0.056 0.000 1.228 32 I HN 0.795 nan 8.210 nan 0.000 0.443 33 T N 0.215 114.810 114.554 0.069 0.000 2.918 33 T HA 0.745 3.871 4.350 -2.040 0.000 0.286 33 T C -0.496 174.250 174.700 0.076 0.000 1.026 33 T CA -0.821 61.330 62.100 0.086 0.000 1.031 33 T CB 1.602 70.537 68.868 0.111 0.000 1.046 33 T HN 0.729 nan 8.240 nan 0.000 0.479 34 K N 0.915 121.366 120.400 0.086 0.000 2.508 34 K HA 0.418 3.514 4.320 -2.040 0.000 0.260 34 K C 0.505 177.201 176.600 0.160 0.000 0.949 34 K CA -0.699 55.651 56.287 0.106 0.000 0.834 34 K CB 2.182 34.755 32.500 0.122 0.000 1.365 34 K HN 0.882 nan 8.250 nan 0.000 0.437 35 T N -1.817 112.662 114.554 -0.126 0.000 3.086 35 T HA 0.131 3.257 4.350 -2.040 0.000 0.250 35 T C 0.168 174.522 174.700 -0.575 0.000 1.074 35 T CA 0.117 61.862 62.100 -0.591 0.000 0.988 35 T CB -0.238 68.015 68.868 -1.026 0.000 0.988 35 T HN 0.665 nan 8.240 nan 0.000 0.530 36 K N -0.248 119.854 120.400 -0.498 0.000 2.639 36 K HA 0.345 3.440 4.320 -2.040 0.000 0.279 36 K C -3.475 172.671 176.600 -0.757 0.000 0.976 36 K CA -1.749 54.022 56.287 -0.860 0.000 0.861 36 K CB 0.626 32.837 32.500 -0.481 0.000 1.436 36 K HN -0.286 nan 8.250 nan 0.000 0.400 37 P HA 0.061 nan 4.420 nan 0.000 0.220 37 P C -1.160 176.061 177.300 -0.131 0.000 1.806 37 P CA 0.098 62.836 63.100 -0.603 0.000 0.976 37 P CB -0.200 31.130 31.700 -0.617 0.000 1.952 38 D N 0.475 120.819 120.400 -0.093 0.000 2.478 38 D HA -0.006 3.410 4.640 -2.040 0.000 0.269 38 D C 1.321 177.763 176.300 0.237 0.000 1.232 38 D CA -0.857 53.180 54.000 0.061 0.000 1.059 38 D CB -0.254 40.501 40.800 -0.076 0.000 1.104 38 D HN 0.175 nan 8.370 nan 0.000 0.566 39 F N -1.221 118.843 119.950 0.190 0.000 2.333 39 F HA 0.008 3.288 4.527 -2.079 0.000 0.300 39 F C 1.552 177.513 175.800 0.268 0.000 1.083 39 F CA 0.860 58.993 58.000 0.222 0.000 1.395 39 F CB -0.629 38.436 39.000 0.108 0.000 1.056 39 F HN 0.217 nan 8.300 nan 0.000 0.529 40 E N 1.215 121.200 120.200 -0.358 0.000 2.158 40 E HA -0.053 3.073 4.350 -2.040 0.000 0.191 40 E C 2.476 179.163 176.600 0.145 0.000 0.982 40 E CA 0.839 57.176 56.400 -0.104 0.000 0.823 40 E CB -0.289 29.262 29.700 -0.249 0.000 0.766 40 E HN 0.563 nan 8.360 nan 0.000 0.468 41 A N 0.898 123.753 122.820 0.059 0.000 1.898 41 A HA -0.168 2.927 4.320 -2.040 0.000 0.216 41 A C 1.845 179.538 177.584 0.182 0.000 1.181 41 A CA 1.081 53.111 52.037 -0.011 0.000 0.620 41 A CB -0.775 18.040 19.000 -0.308 0.000 0.819 41 A HN 0.217 nan 8.150 nan 0.000 0.442 42 Y N -0.476 119.997 120.300 0.289 0.000 2.274 42 Y HA -0.179 4.490 4.550 0.197 0.000 0.290 42 Y C 2.590 178.637 175.900 0.246 0.000 1.145 42 Y CA 1.742 60.062 58.100 0.367 0.000 1.203 42 Y CB -0.201 38.449 38.460 0.317 0.000 0.984 42 Y HN 0.307 nan 8.280 nan 0.000 0.533 43 R N 0.955 121.688 120.500 0.388 0.000 2.066 43 R HA -0.111 3.004 4.340 -2.040 0.000 0.232 43 R C 2.273 178.723 176.300 0.250 0.000 1.131 43 R CA 1.603 57.894 56.100 0.318 0.000 0.955 43 R CB -1.072 29.447 30.300 0.365 0.000 0.851 43 R HN 0.227 nan 8.270 nan 0.000 0.432 44 A N 0.964 123.902 122.820 0.196 0.000 1.892 44 A HA -0.249 2.847 4.320 -2.040 0.000 0.218 44 A C 2.187 179.803 177.584 0.054 0.000 1.188 44 A CA 2.060 54.121 52.037 0.042 0.000 0.631 44 A CB -0.680 18.119 19.000 -0.336 0.000 0.822 44 A HN 0.471 nan 8.150 nan 0.000 0.447 45 K N -0.258 120.189 120.400 0.078 0.000 2.057 45 K HA -0.221 2.875 4.320 -2.040 0.000 0.207 45 K C 2.071 178.699 176.600 0.047 0.000 1.049 45 K CA 1.796 58.099 56.287 0.028 0.000 0.931 45 K CB -0.212 32.274 32.500 -0.024 0.000 0.714 45 K HN 0.617 nan 8.250 nan 0.000 0.440 46 E N 0.466 120.730 120.200 0.108 0.000 2.153 46 E HA -0.166 2.960 4.350 -2.040 0.000 0.194 46 E C 1.705 178.357 176.600 0.085 0.000 0.988 46 E CA 0.847 57.306 56.400 0.099 0.000 0.811 46 E CB -0.008 29.773 29.700 0.135 0.000 0.746 46 E HN 0.380 nan 8.360 nan 0.000 0.466 47 L N -0.497 120.789 121.223 0.105 0.000 2.552 47 L HA 0.112 3.227 4.340 -2.040 0.000 0.227 47 L C 1.463 178.379 176.870 0.077 0.000 1.146 47 L CA 0.517 55.421 54.840 0.108 0.000 0.858 47 L CB 0.025 42.181 42.059 0.162 0.000 0.969 47 L HN 0.458 nan 8.230 nan 0.000 0.451 48 G N 0.674 109.503 108.800 0.049 0.000 2.143 48 G HA2 -0.276 2.460 3.960 -2.040 0.000 0.249 48 G HA3 -0.276 2.460 3.960 -2.040 0.000 0.249 48 G C 0.202 175.113 174.900 0.019 0.000 0.981 48 G CA -0.247 44.867 45.100 0.023 0.000 0.665 48 G HN 0.292 nan 8.290 nan 0.000 0.528 49 I N 2.839 123.425 120.570 0.026 0.000 2.325 49 I HA 0.271 3.217 4.170 -2.040 0.000 0.291 49 I C -1.547 174.556 176.117 -0.023 0.000 1.019 49 I CA -2.260 59.050 61.300 0.017 0.000 1.302 49 I CB 1.266 39.280 38.000 0.023 0.000 1.401 49 I HN -0.076 nan 8.210 nan 0.000 0.485 50 P HA 0.046 nan 4.420 nan 0.000 0.271 50 P C -0.643 176.621 177.300 -0.059 0.000 1.216 50 P CA -0.053 63.002 63.100 -0.076 0.000 0.776 50 P CB 1.400 33.063 31.700 -0.062 0.000 0.881 51 V N 3.698 123.515 119.914 -0.162 0.000 2.495 51 V HA 0.531 3.427 4.120 -2.040 0.000 0.298 51 V C -1.473 174.473 176.094 -0.247 0.000 1.031 51 V CA -0.724 61.510 62.300 -0.111 0.000 0.871 51 V CB 0.928 32.695 31.823 -0.093 0.000 0.988 51 V HN 0.276 nan 8.190 nan 0.000 0.432 52 Y N 3.690 123.892 120.300 -0.162 0.000 2.420 52 Y HA 0.796 4.125 4.550 -2.036 0.000 0.334 52 Y C 0.822 176.602 175.900 -0.201 0.000 1.094 52 Y CA -0.180 57.823 58.100 -0.163 0.000 1.126 52 Y CB 1.863 40.280 38.460 -0.072 0.000 1.217 52 Y HN 1.014 nan 8.280 nan 0.000 0.462 53 A N 1.361 124.130 122.820 -0.085 0.000 2.440 53 A HA 0.485 3.581 4.320 -2.040 0.000 0.251 53 A C 1.300 179.029 177.584 0.242 0.000 1.089 53 A CA 0.191 52.258 52.037 0.050 0.000 0.779 53 A CB -0.039 19.056 19.000 0.158 0.000 1.022 53 A HN 1.060 nan 8.150 nan 0.000 0.492 54 A N 2.428 125.457 122.820 0.349 0.000 1.948 54 A HA 0.139 3.235 4.320 -2.040 0.000 0.220 54 A C 1.402 179.183 177.584 0.327 0.000 1.177 54 A CA 2.086 54.325 52.037 0.337 0.000 0.636 54 A CB -0.625 18.586 19.000 0.351 0.000 0.815 54 A HN 1.977 nan 8.150 nan 0.000 0.449 55 S N -3.523 112.408 115.700 0.386 0.000 2.607 55 S HA 0.502 3.748 4.470 -2.040 0.000 0.273 55 S C 0.268 174.888 174.600 0.034 0.000 1.148 55 S CA -0.295 57.956 58.200 0.085 0.000 0.833 55 S CB 1.310 64.408 63.200 -0.169 0.000 1.130 55 S HN 0.086 nan 8.310 nan 0.000 0.470 56 E N 0.934 121.118 120.200 -0.028 0.000 2.153 56 E HA -0.170 2.956 4.350 -2.040 0.000 0.194 56 E C 1.668 178.233 176.600 -0.058 0.000 0.988 56 E CA 1.487 57.880 56.400 -0.011 0.000 0.811 56 E CB -0.218 29.469 29.700 -0.021 0.000 0.746 56 E HN 0.879 nan 8.360 nan 0.000 0.466 57 E N -0.489 119.580 120.200 -0.218 0.000 2.085 57 E HA -0.187 2.939 4.350 -2.040 0.000 0.194 57 E C 1.798 178.279 176.600 -0.198 0.000 0.994 57 E CA 1.130 57.349 56.400 -0.300 0.000 0.801 57 E CB -0.298 29.074 29.700 -0.547 0.000 0.743 57 E HN 0.287 nan 8.360 nan 0.000 0.453 58 F N 0.552 120.552 119.950 0.083 0.000 2.604 58 F HA -0.077 3.228 4.527 -2.037 0.000 0.298 58 F C 2.114 178.022 175.800 0.179 0.000 1.131 58 F CA -0.423 57.635 58.000 0.098 0.000 1.457 58 F CB -0.014 39.070 39.000 0.140 0.000 1.095 58 F HN 0.084 nan 8.300 nan 0.000 0.574 59 I N 1.696 122.465 120.570 0.332 0.000 2.113 59 I HA -0.267 2.679 4.170 -2.040 0.000 0.242 59 I C -0.095 176.188 176.117 0.277 0.000 1.057 59 I CA 1.976 63.469 61.300 0.322 0.000 1.314 59 I CB -2.544 35.556 38.000 0.167 0.000 1.022 59 I HN 0.075 nan 8.210 nan 0.000 0.408 60 P HA -0.175 nan 4.420 nan 0.000 0.219 60 P C 1.652 179.003 177.300 0.085 0.000 1.146 60 P CA 1.570 64.737 63.100 0.112 0.000 0.808 60 P CB -0.249 31.494 31.700 0.071 0.000 0.779 61 R N -1.121 119.403 120.500 0.039 0.000 2.081 61 R HA -0.090 3.026 4.340 -2.040 0.000 0.235 61 R C 2.443 178.639 176.300 -0.173 0.000 1.131 61 R CA 1.408 57.431 56.100 -0.128 0.000 0.960 61 R CB -0.799 29.317 30.300 -0.307 0.000 0.856 61 R HN 0.220 nan 8.270 nan 0.000 0.436 62 F N 0.987 120.958 119.950 0.036 0.000 2.163 62 F HA -0.072 3.217 4.527 -2.064 0.000 0.297 62 F C 2.288 178.156 175.800 0.113 0.000 1.094 62 F CA 1.092 59.125 58.000 0.054 0.000 1.290 62 F CB -0.293 38.751 39.000 0.073 0.000 1.017 62 F HN 0.013 nan 8.300 nan 0.000 0.483 63 E N 0.419 120.779 120.200 0.267 0.000 2.077 63 E HA -0.265 2.860 4.350 -2.040 0.000 0.193 63 E C 2.176 178.854 176.600 0.130 0.000 0.989 63 E CA 1.268 57.772 56.400 0.174 0.000 0.800 63 E CB -0.232 29.546 29.700 0.129 0.000 0.746 63 E HN 0.312 nan 8.360 nan 0.000 0.452 64 K N 0.873 121.333 120.400 0.100 0.000 2.074 64 K HA -0.206 2.889 4.320 -2.040 0.000 0.209 64 K C 1.470 178.124 176.600 0.091 0.000 1.048 64 K CA 1.410 57.741 56.287 0.073 0.000 0.926 64 K CB 0.146 32.672 32.500 0.042 0.000 0.713 64 K HN -0.027 nan 8.250 nan 0.000 0.444 65 E N -0.765 119.508 120.200 0.122 0.000 2.489 65 E HA 0.041 3.167 4.350 -2.040 0.000 0.193 65 E C 0.819 177.544 176.600 0.209 0.000 1.057 65 E CA 0.716 57.216 56.400 0.167 0.000 0.866 65 E CB 0.599 30.421 29.700 0.203 0.000 0.916 65 E HN 0.601 nan 8.360 nan 0.000 0.500 66 G N 1.945 110.853 108.800 0.181 0.000 2.179 66 G HA2 -0.322 2.413 3.960 -2.040 0.000 0.257 66 G HA3 -0.322 2.413 3.960 -2.040 0.000 0.257 66 G C -0.100 174.903 174.900 0.173 0.000 1.010 66 G CA 0.228 45.418 45.100 0.150 0.000 0.736 66 G HN 0.369 nan 8.290 nan 0.000 0.513 67 F N 1.810 121.815 119.950 0.093 0.000 2.404 67 F HA 0.491 3.717 4.527 -2.168 0.000 0.359 67 F C 0.775 176.582 175.800 0.011 0.000 1.134 67 F CA -0.745 57.282 58.000 0.044 0.000 1.160 67 F CB 0.536 39.591 39.000 0.091 0.000 1.186 67 F HN 0.244 nan 8.300 nan 0.000 0.526 68 E N 5.792 125.867 120.200 -0.208 0.000 2.344 68 E HA 0.332 3.458 4.350 -2.040 0.000 0.270 68 E C -0.863 175.612 176.600 -0.208 0.000 1.021 68 E CA -0.551 55.753 56.400 -0.160 0.000 0.887 68 E CB 0.937 30.516 29.700 -0.201 0.000 0.997 68 E HN 0.546 nan 8.360 nan 0.000 0.429 69 V N 1.057 120.878 119.914 -0.155 0.000 2.994 69 V HA 0.646 3.542 4.120 -2.040 0.000 0.318 69 V C 0.656 176.544 176.094 -0.343 0.000 1.085 69 V CA -0.046 62.089 62.300 -0.276 0.000 0.998 69 V CB 1.427 33.010 31.823 -0.400 0.000 1.063 69 V HN 0.746 nan 8.190 nan 0.000 0.447 70 A N 0.687 123.163 122.820 -0.574 0.000 2.238 70 A HA 0.717 3.813 4.320 -2.040 0.000 0.208 70 A C 1.286 178.505 177.584 -0.609 0.000 1.177 70 A CA 0.974 52.575 52.037 -0.727 0.000 0.804 70 A CB -0.875 17.392 19.000 -1.221 0.000 0.823 70 A HN 2.434 nan 8.150 nan 0.000 0.482 71 G N -1.675 106.896 108.800 -0.382 0.000 2.260 71 G HA2 0.373 3.109 3.960 -2.040 0.000 0.250 71 G HA3 0.373 3.109 3.960 -2.040 0.000 0.250 71 G C -0.163 174.840 174.900 0.172 0.000 1.340 71 G CA 0.161 45.265 45.100 0.007 0.000 1.056 71 G HN 1.119 nan 8.290 nan 0.000 0.471 72 T N -1.985 112.735 114.554 0.276 0.000 2.883 72 T HA 0.599 3.725 4.350 -2.040 0.000 0.284 72 T C 1.326 176.125 174.700 0.165 0.000 1.041 72 T CA 0.311 62.535 62.100 0.207 0.000 1.007 72 T CB 1.647 70.586 68.868 0.119 0.000 1.220 72 T HN 1.544 nan 8.240 nan 0.000 0.552 73 L N 1.188 122.471 121.223 0.100 0.000 2.129 73 L HA -0.052 3.063 4.340 -2.040 0.000 0.212 73 L C 2.019 178.886 176.870 -0.005 0.000 1.087 73 L CA 1.863 56.716 54.840 0.023 0.000 0.757 73 L CB -1.327 40.778 42.059 0.077 0.000 0.896 73 L HN 0.649 nan 8.230 nan 0.000 0.434 74 N N -0.062 118.654 118.700 0.027 0.000 2.120 74 N HA -0.172 3.344 4.740 -2.040 0.000 0.188 74 N C 1.463 176.976 175.510 0.005 0.000 1.024 74 N CA 1.637 54.699 53.050 0.019 0.000 0.852 74 N CB -0.391 38.111 38.487 0.025 0.000 1.003 74 N HN 0.497 nan 8.380 nan 0.000 0.424 75 D N 1.165 121.580 120.400 0.025 0.000 2.117 75 D HA -0.095 3.320 4.640 -2.040 0.000 0.198 75 D C 2.124 178.367 176.300 -0.094 0.000 0.982 75 D CA 0.271 54.295 54.000 0.040 0.000 0.828 75 D CB -0.138 40.778 40.800 0.194 0.000 0.967 75 D HN 0.195 nan 8.370 nan 0.000 0.464 76 L N 0.809 121.830 121.223 -0.336 0.000 1.994 76 L HA -0.166 2.950 4.340 -2.040 0.000 0.208 76 L C 2.520 179.242 176.870 -0.248 0.000 1.071 76 L CA 0.914 55.403 54.840 -0.585 0.000 0.745 76 L CB -0.262 41.342 42.059 -0.760 0.000 0.892 76 L HN 0.027 nan 8.230 nan 0.000 0.431 77 L N -0.339 120.806 121.223 -0.131 0.000 2.189 77 L HA -0.279 2.837 4.340 -2.040 0.000 0.214 77 L C 2.391 179.241 176.870 -0.033 0.000 1.097 77 L CA 1.350 56.163 54.840 -0.043 0.000 0.764 77 L CB -0.459 41.621 42.059 0.036 0.000 0.900 77 L HN 0.377 nan 8.230 nan 0.000 0.436 78 E N -0.103 120.075 120.200 -0.038 0.000 2.208 78 E HA -0.155 2.971 4.350 -2.040 0.000 0.193 78 E C 1.574 178.158 176.600 -0.026 0.000 0.988 78 E CA 0.708 57.097 56.400 -0.017 0.000 0.828 78 E CB 0.150 29.847 29.700 -0.004 0.000 0.763 78 E HN 0.477 nan 8.360 nan 0.000 0.478 79 K N 0.665 121.033 120.400 -0.053 0.000 2.374 79 K HA 0.091 3.187 4.320 -2.040 0.000 0.196 79 K C 0.302 176.866 176.600 -0.060 0.000 1.023 79 K CA 0.037 56.296 56.287 -0.048 0.000 1.103 79 K CB 0.999 33.475 32.500 -0.040 0.000 0.848 79 K HN -0.023 nan 8.250 nan 0.000 0.528 80 V N -2.365 117.509 119.914 -0.066 0.000 2.864 80 V HA 0.332 3.228 4.120 -2.040 0.000 0.314 80 V C 0.062 176.132 176.094 -0.039 0.000 1.073 80 V CA -0.869 61.390 62.300 -0.068 0.000 0.956 80 V CB 2.092 33.862 31.823 -0.089 0.000 1.023 80 V HN -0.117 nan 8.190 nan 0.000 0.435 81 D N 1.248 121.622 120.400 -0.043 0.000 2.289 81 D HA 0.290 3.706 4.640 -2.040 0.000 0.207 81 D C 0.265 176.665 176.300 0.166 0.000 0.966 81 D CA 1.478 55.498 54.000 0.034 0.000 0.868 81 D CB 1.145 41.871 40.800 -0.123 0.000 0.943 81 D HN 0.650 nan 8.370 nan 0.000 0.514 82 I N -0.125 120.484 120.570 0.066 0.000 2.787 82 I HA 0.267 3.213 4.170 -2.040 0.000 0.294 82 I C -2.063 173.990 176.117 -0.107 0.000 1.365 82 I CA -0.954 60.361 61.300 0.026 0.000 1.029 82 I CB 2.454 40.565 38.000 0.185 0.000 1.313 82 I HN -0.345 nan 8.210 nan 0.000 0.431 83 I N 7.466 127.890 120.570 -0.243 0.000 2.404 83 I HA 0.483 3.429 4.170 -2.040 0.000 0.293 83 I C -1.147 174.734 176.117 -0.393 0.000 0.992 83 I CA -0.482 60.613 61.300 -0.342 0.000 1.149 83 I CB 1.740 39.409 38.000 -0.552 0.000 1.315 83 I HN 0.278 nan 8.210 nan 0.000 0.446 84 V N 7.358 127.113 119.914 -0.265 0.000 2.364 84 V HA 0.289 3.185 4.120 -2.040 0.000 0.272 84 V C -0.211 175.744 176.094 -0.231 0.000 1.036 84 V CA -0.554 61.603 62.300 -0.237 0.000 0.880 84 V CB 1.039 32.787 31.823 -0.126 0.000 0.991 84 V HN 0.657 nan 8.190 nan 0.000 0.460 85 D N 4.808 125.020 120.400 -0.313 0.000 2.313 85 D HA 0.483 3.898 4.640 -2.040 0.000 0.239 85 D C 0.156 176.424 176.300 -0.053 0.000 1.142 85 D CA -0.256 53.644 54.000 -0.168 0.000 0.847 85 D CB 1.971 42.627 40.800 -0.239 0.000 1.082 85 D HN 0.602 nan 8.370 nan 0.000 0.480 86 A N 3.347 126.169 122.820 0.004 0.000 2.705 86 A HA 0.257 3.353 4.320 -2.040 0.000 0.294 86 A C 0.669 178.273 177.584 0.034 0.000 1.039 86 A CA -0.477 51.568 52.037 0.013 0.000 1.005 86 A CB -0.202 18.789 19.000 -0.014 0.000 1.192 86 A HN 0.533 nan 8.150 nan 0.000 0.513 87 T N -1.894 112.701 114.554 0.069 0.000 2.816 87 T HA 0.528 3.653 4.350 -2.040 0.000 0.282 87 T C -2.522 172.213 174.700 0.058 0.000 0.993 87 T CA -1.533 60.609 62.100 0.069 0.000 0.994 87 T CB 0.112 69.040 68.868 0.101 0.000 1.025 87 T HN 0.089 nan 8.240 nan 0.000 0.529 88 P HA 0.252 nan 4.420 nan 0.000 0.268 88 P C 0.516 177.839 177.300 0.038 0.000 1.208 88 P CA -0.026 63.092 63.100 0.030 0.000 0.777 88 P CB -0.034 31.678 31.700 0.021 0.000 0.875 89 G N 1.100 109.916 108.800 0.025 0.000 2.265 89 G HA2 0.300 3.036 3.960 -2.040 0.000 0.240 89 G HA3 0.300 3.036 3.960 -2.040 0.000 0.240 89 G C 1.072 175.974 174.900 0.003 0.000 1.270 89 G CA 0.353 45.462 45.100 0.015 0.000 0.901 89 G HN 0.873 nan 8.290 nan 0.000 0.507 90 G N 1.696 110.494 108.800 -0.002 0.000 2.279 90 G HA2 -0.299 2.436 3.960 -2.040 0.000 0.223 90 G HA3 -0.299 2.436 3.960 -2.040 0.000 0.223 90 G C 1.301 176.198 174.900 -0.004 0.000 1.015 90 G CA 0.406 45.493 45.100 -0.021 0.000 0.621 90 G HN 0.688 nan 8.290 nan 0.000 0.506 91 I N 1.861 122.448 120.570 0.029 0.000 2.876 91 I HA 0.121 3.067 4.170 -2.040 0.000 0.264 91 I C 2.788 178.957 176.117 0.086 0.000 1.204 91 I CA 1.121 62.448 61.300 0.045 0.000 1.485 91 I CB -0.307 37.727 38.000 0.058 0.000 1.103 91 I HN 0.289 nan 8.210 nan 0.000 0.446 92 G N 0.996 109.885 108.800 0.148 0.000 2.402 92 G HA2 -0.222 2.514 3.960 -2.040 0.000 0.216 92 G HA3 -0.222 2.514 3.960 -2.040 0.000 0.216 92 G C 1.883 176.910 174.900 0.212 0.000 1.162 92 G CA 0.803 46.117 45.100 0.356 0.000 0.777 92 G HN 0.447 nan 8.290 nan 0.000 0.539 93 A N 1.005 123.787 122.820 -0.064 0.000 1.933 93 A HA -0.029 3.067 4.320 -2.040 0.000 0.218 93 A C 2.274 179.788 177.584 -0.117 0.000 1.175 93 A CA 1.913 53.828 52.037 -0.204 0.000 0.628 93 A CB -0.347 18.537 19.000 -0.193 0.000 0.814 93 A HN 0.390 nan 8.150 nan 0.000 0.444 94 K N -0.224 120.137 120.400 -0.065 0.000 2.280 94 K HA -0.079 3.017 4.320 -2.040 0.000 0.202 94 K C 1.082 177.617 176.600 -0.109 0.000 1.047 94 K CA 1.169 57.414 56.287 -0.071 0.000 0.942 94 K CB -0.139 32.337 32.500 -0.041 0.000 0.739 94 K HN 0.428 nan 8.250 nan 0.000 0.457 95 N N 0.927 119.558 118.700 -0.115 0.000 2.405 95 N HA -0.065 3.451 4.740 -2.040 0.000 0.175 95 N C 1.402 176.569 175.510 -0.572 0.000 1.051 95 N CA 0.467 53.301 53.050 -0.361 0.000 0.899 95 N CB 0.184 38.433 38.487 -0.397 0.000 1.000 95 N HN 0.183 nan 8.380 nan 0.000 0.451 96 K N 1.496 121.790 120.400 -0.177 0.000 2.059 96 K HA -0.143 2.953 4.320 -2.040 0.000 0.212 96 K C -0.880 175.625 176.600 -0.158 0.000 1.050 96 K CA 1.574 57.828 56.287 -0.055 0.000 0.927 96 K CB -0.593 31.823 32.500 -0.141 0.000 0.714 96 K HN 0.030 nan 8.250 nan 0.000 0.447 97 P HA -0.225 nan 4.420 nan 0.000 0.216 97 P C 1.392 178.636 177.300 -0.093 0.000 1.157 97 P CA 0.960 63.995 63.100 -0.109 0.000 0.880 97 P CB -0.022 31.617 31.700 -0.102 0.000 0.791 98 L N -1.521 119.594 121.223 -0.179 0.000 2.042 98 L HA -0.209 2.906 4.340 -2.040 0.000 0.210 98 L C 2.296 179.159 176.870 -0.012 0.000 1.076 98 L CA 2.289 57.042 54.840 -0.144 0.000 0.749 98 L CB -1.661 40.247 42.059 -0.252 0.000 0.893 98 L HN 0.027 nan 8.230 nan 0.000 0.432 99 Y N 0.415 120.739 120.300 0.040 0.000 2.242 99 Y HA -0.174 3.151 4.550 -2.042 0.000 0.291 99 Y C 2.634 178.612 175.900 0.129 0.000 1.137 99 Y CA 0.819 58.967 58.100 0.080 0.000 1.181 99 Y CB -0.802 37.724 38.460 0.110 0.000 0.989 99 Y HN 0.327 nan 8.280 nan 0.000 0.527 100 E N 0.226 120.569 120.200 0.237 0.000 2.023 100 E HA -0.228 2.898 4.350 -2.040 0.000 0.196 100 E C 2.072 178.760 176.600 0.146 0.000 1.003 100 E CA 1.512 58.041 56.400 0.215 0.000 0.809 100 E CB -0.072 29.684 29.700 0.093 0.000 0.755 100 E HN 0.188 nan 8.360 nan 0.000 0.449 101 K N 0.657 121.109 120.400 0.086 0.000 2.044 101 K HA -0.143 2.953 4.320 -2.040 0.000 0.210 101 K C 1.860 178.502 176.600 0.070 0.000 1.049 101 K CA 1.410 57.732 56.287 0.059 0.000 0.927 101 K CB -0.627 31.891 32.500 0.029 0.000 0.713 101 K HN 0.152 nan 8.250 nan 0.000 0.443 102 A N -0.382 122.493 122.820 0.092 0.000 2.070 102 A HA 0.084 3.180 4.320 -2.040 0.000 0.220 102 A C 1.568 179.201 177.584 0.081 0.000 1.159 102 A CA 1.541 53.629 52.037 0.085 0.000 0.656 102 A CB -0.739 18.327 19.000 0.110 0.000 0.800 102 A HN 0.429 nan 8.150 nan 0.000 0.453 103 G N -1.476 107.388 108.800 0.106 0.000 2.137 103 G HA2 -0.075 2.661 3.960 -2.040 0.000 0.237 103 G HA3 -0.075 2.661 3.960 -2.040 0.000 0.237 103 G C 0.271 175.210 174.900 0.065 0.000 1.002 103 G CA 0.619 45.768 45.100 0.081 0.000 0.702 103 G HN 1.811 nan 8.290 nan 0.000 0.515 104 V N -3.004 116.967 119.914 0.096 0.000 2.630 104 V HA 0.809 3.705 4.120 -2.040 0.000 0.305 104 V C 0.571 176.669 176.094 0.007 0.000 1.046 104 V CA -1.651 60.676 62.300 0.045 0.000 0.934 104 V CB 1.569 33.410 31.823 0.029 0.000 1.003 104 V HN 0.277 nan 8.190 nan 0.000 0.451 105 K N 2.353 122.689 120.400 -0.107 0.000 2.258 105 K HA 0.688 3.784 4.320 -2.040 0.000 0.264 105 K C -0.097 176.402 176.600 -0.169 0.000 1.007 105 K CA 0.324 56.442 56.287 -0.282 0.000 0.941 105 K CB 1.285 33.549 32.500 -0.393 0.000 0.966 105 K HN 1.128 nan 8.250 nan 0.000 0.480 106 A N 2.695 125.458 122.820 -0.095 0.000 2.486 106 A HA 0.601 3.696 4.320 -2.040 0.000 0.300 106 A C -1.045 176.386 177.584 -0.255 0.000 1.048 106 A CA -0.767 51.125 52.037 -0.241 0.000 0.696 106 A CB 0.917 19.715 19.000 -0.336 0.000 1.278 106 A HN 0.648 nan 8.150 nan 0.000 0.405 107 I N 1.859 122.156 120.570 -0.456 0.000 2.406 107 I HA 0.459 3.405 4.170 -2.040 0.000 0.290 107 I C -1.185 174.662 176.117 -0.451 0.000 0.999 107 I CA -0.273 60.842 61.300 -0.308 0.000 1.124 107 I CB 1.417 39.281 38.000 -0.226 0.000 1.289 107 I HN 0.595 nan 8.210 nan 0.000 0.441 108 F N 3.951 123.898 119.950 -0.006 0.000 2.483 108 F HA 0.461 3.764 4.527 -2.040 0.000 0.329 108 F C 0.614 176.420 175.800 0.009 0.000 1.064 108 F CA -0.644 57.366 58.000 0.016 0.000 0.986 108 F CB 0.941 39.959 39.000 0.030 0.000 1.218 108 F HN 0.343 nan 8.300 nan 0.000 0.484 109 Q N 0.353 120.269 119.800 0.194 0.000 2.162 109 Q HA 0.303 3.419 4.340 -2.040 0.000 0.197 109 Q C 1.368 177.437 176.000 0.114 0.000 1.013 109 Q CA -0.026 55.847 55.803 0.117 0.000 1.040 109 Q CB 0.451 29.235 28.738 0.075 0.000 1.114 109 Q HN 0.884 nan 8.270 nan 0.000 0.547 110 G N -0.252 108.600 108.800 0.086 0.000 2.498 110 G HA2 -0.151 2.585 3.960 -2.040 0.000 0.219 110 G HA3 -0.151 2.585 3.960 -2.040 0.000 0.219 110 G C 1.051 175.974 174.900 0.037 0.000 1.119 110 G CA 0.755 45.896 45.100 0.069 0.000 0.766 110 G HN 0.622 nan 8.290 nan 0.000 0.552 111 G N -0.292 108.530 108.800 0.037 0.000 2.679 111 G HA2 0.125 2.861 3.960 -2.040 0.000 0.212 111 G HA3 0.125 2.861 3.960 -2.040 0.000 0.212 111 G C 0.574 175.462 174.900 -0.019 0.000 1.137 111 G CA -0.053 45.048 45.100 0.003 0.000 0.787 111 G HN 0.307 nan 8.290 nan 0.000 0.534 112 E N 0.517 120.717 120.200 0.000 0.000 2.283 112 E HA 0.337 3.462 4.350 -2.040 0.000 0.267 112 E C -0.041 176.516 176.600 -0.072 0.000 1.045 112 E CA -0.409 55.965 56.400 -0.043 0.000 0.884 112 E CB 1.251 30.924 29.700 -0.045 0.000 1.106 112 E HN 0.161 nan 8.360 nan 0.000 0.408 113 K N 0.369 120.706 120.400 -0.105 0.000 2.219 113 K HA 0.251 3.347 4.320 -2.040 0.000 0.258 113 K C 1.112 177.660 176.600 -0.087 0.000 1.008 113 K CA 0.041 56.269 56.287 -0.098 0.000 0.928 113 K CB 0.578 33.015 32.500 -0.104 0.000 0.983 113 K HN 0.528 nan 8.250 nan 0.000 0.484 114 A N 2.015 124.799 122.820 -0.060 0.000 1.978 114 A HA -0.241 2.855 4.320 -2.040 0.000 0.220 114 A C 1.502 179.048 177.584 -0.063 0.000 1.170 114 A CA 1.773 53.786 52.037 -0.040 0.000 0.636 114 A CB -0.506 18.481 19.000 -0.022 0.000 0.810 114 A HN 0.876 nan 8.150 nan 0.000 0.448 115 D N -0.479 119.872 120.400 -0.082 0.000 2.157 115 D HA -0.189 3.227 4.640 -2.040 0.000 0.191 115 D C 1.847 178.060 176.300 -0.144 0.000 1.004 115 D CA 1.865 55.805 54.000 -0.099 0.000 0.854 115 D CB -0.432 40.302 40.800 -0.110 0.000 0.936 115 D HN 0.262 nan 8.370 nan 0.000 0.446 116 V N 0.185 119.965 119.914 -0.223 0.000 2.688 116 V HA -0.105 2.790 4.120 -2.040 0.000 0.256 116 V C 0.786 176.686 176.094 -0.324 0.000 1.084 116 V CA 1.511 63.567 62.300 -0.406 0.000 1.103 116 V CB -0.253 31.168 31.823 -0.671 0.000 0.688 116 V HN 0.260 nan 8.190 nan 0.000 0.480 117 A N -1.267 121.485 122.820 -0.114 0.000 2.486 117 A HA 0.626 3.722 4.320 -2.040 0.000 0.289 117 A C 0.568 178.185 177.584 0.055 0.000 1.176 117 A CA -0.230 51.835 52.037 0.047 0.000 0.757 117 A CB 0.883 19.963 19.000 0.134 0.000 1.337 117 A HN 0.303 nan 8.150 nan 0.000 0.423 118 E N -0.989 119.269 120.200 0.096 0.000 2.358 118 E HA 0.229 3.355 4.350 -2.040 0.000 0.195 118 E C -0.074 176.548 176.600 0.037 0.000 1.010 118 E CA 0.969 57.402 56.400 0.055 0.000 0.856 118 E CB 0.544 30.271 29.700 0.046 0.000 0.795 118 E HN 0.374 nan 8.360 nan 0.000 0.504 119 V N -0.268 119.676 119.914 0.049 0.000 3.177 119 V HA 0.197 3.093 4.120 -2.040 0.000 0.287 119 V C -1.492 174.652 176.094 0.083 0.000 1.465 119 V CA -0.751 61.581 62.300 0.053 0.000 1.020 119 V CB 2.461 34.313 31.823 0.047 0.000 1.152 119 V HN -0.022 nan 8.190 nan 0.000 0.448 120 S N 3.796 119.551 115.700 0.091 0.000 2.654 120 S HA 0.850 4.096 4.470 -2.040 0.000 0.283 120 S C -1.122 173.599 174.600 0.201 0.000 1.180 120 S CA -0.271 58.004 58.200 0.125 0.000 1.021 120 S CB 1.455 64.706 63.200 0.084 0.000 1.018 120 S HN 0.814 nan 8.310 nan 0.000 0.532 121 F N 1.357 121.313 119.950 0.010 0.000 2.591 121 F HA 0.685 3.988 4.527 -2.040 0.000 0.309 121 F C -1.654 174.155 175.800 0.015 0.000 1.098 121 F CA -0.661 57.339 58.000 -0.001 0.000 0.937 121 F CB 1.300 40.285 39.000 -0.025 0.000 1.250 121 F HN 0.287 nan 8.300 nan 0.000 0.447 122 V N 6.611 126.177 119.914 -0.580 0.000 2.610 122 V HA 0.401 3.297 4.120 -2.040 0.000 0.288 122 V C 0.606 176.185 176.094 -0.858 0.000 1.055 122 V CA -0.149 61.861 62.300 -0.484 0.000 0.902 122 V CB 0.770 32.489 31.823 -0.174 0.000 1.030 122 V HN 1.153 nan 8.190 nan 0.000 0.448 123 A N 4.124 126.333 122.820 -1.018 0.000 1.882 123 A HA -0.281 2.814 4.320 -2.040 0.000 0.220 123 A C 1.960 179.291 177.584 -0.422 0.000 1.253 123 A CA 2.672 54.327 52.037 -0.636 0.000 0.664 123 A CB -0.437 18.491 19.000 -0.120 0.000 0.838 123 A HN 1.006 nan 8.150 nan 0.000 0.460 124 Q N -1.173 118.425 119.800 -0.336 0.000 2.439 124 Q HA 0.129 3.245 4.340 -2.040 0.000 0.211 124 Q C 1.761 177.666 176.000 -0.159 0.000 0.978 124 Q CA 1.303 56.923 55.803 -0.306 0.000 0.897 124 Q CB -0.306 28.377 28.738 -0.092 0.000 0.956 124 Q HN 0.622 nan 8.270 nan 0.000 0.483 125 A N 2.579 125.294 122.820 -0.176 0.000 1.938 125 A HA -0.015 3.081 4.320 -2.040 0.000 0.207 125 A C 1.264 178.792 177.584 -0.093 0.000 1.292 125 A CA 0.766 52.747 52.037 -0.093 0.000 0.700 125 A CB 0.184 19.138 19.000 -0.077 0.000 0.947 125 A HN 0.546 nan 8.150 nan 0.000 0.476 126 N N -1.502 117.097 118.700 -0.168 0.000 2.536 126 N HA 0.043 3.559 4.740 -2.040 0.000 0.286 126 N C 0.243 175.699 175.510 -0.090 0.000 1.577 126 N CA -0.320 52.673 53.050 -0.095 0.000 0.883 126 N CB -0.813 37.638 38.487 -0.060 0.000 1.390 126 N HN 0.351 nan 8.380 nan 0.000 0.491 127 Y N 1.992 122.125 120.300 -0.279 0.000 2.096 127 Y HA -0.323 3.002 4.550 -2.041 0.000 0.278 127 Y C 1.489 177.408 175.900 0.031 0.000 1.192 127 Y CA 2.411 60.425 58.100 -0.143 0.000 1.143 127 Y CB 0.139 38.477 38.460 -0.203 0.000 0.963 127 Y HN 0.190 nan 8.280 nan 0.000 0.505 128 E N 0.269 120.579 120.200 0.183 0.000 2.209 128 E HA -0.200 2.926 4.350 -2.040 0.000 0.196 128 E C 2.205 178.814 176.600 0.015 0.000 0.993 128 E CA 1.162 57.627 56.400 0.108 0.000 0.819 128 E CB -0.507 29.259 29.700 0.110 0.000 0.745 128 E HN 0.585 nan 8.360 nan 0.000 0.477 129 A N 0.513 123.344 122.820 0.018 0.000 2.125 129 A HA 0.032 3.127 4.320 -2.040 0.000 0.219 129 A C 2.134 179.715 177.584 -0.004 0.000 1.156 129 A CA 1.465 53.510 52.037 0.013 0.000 0.671 129 A CB -0.313 18.704 19.000 0.028 0.000 0.794 129 A HN 0.261 nan 8.150 nan 0.000 0.459 130 A N -0.903 121.901 122.820 -0.027 0.000 2.308 130 A HA 0.474 3.569 4.320 -2.040 0.000 0.217 130 A C 0.675 178.144 177.584 -0.191 0.000 1.216 130 A CA -0.432 51.545 52.037 -0.099 0.000 0.864 130 A CB -0.282 18.653 19.000 -0.107 0.000 0.902 130 A HN 0.369 nan 8.150 nan 0.000 0.499 131 L N 0.517 121.638 121.223 -0.171 0.000 2.700 131 L HA 0.165 3.281 4.340 -2.040 0.000 0.272 131 L C 1.590 178.379 176.870 -0.134 0.000 1.176 131 L CA 1.106 55.857 54.840 -0.148 0.000 0.961 131 L CB -0.209 41.813 42.059 -0.061 0.000 1.249 131 L HN 0.595 nan 8.230 nan 0.000 0.487 132 G N 1.784 110.480 108.800 -0.174 0.000 2.212 132 G HA2 -0.254 2.482 3.960 -2.040 0.000 0.266 132 G HA3 -0.254 2.482 3.960 -2.040 0.000 0.266 132 G C 0.564 175.323 174.900 -0.234 0.000 0.978 132 G CA -0.180 44.808 45.100 -0.187 0.000 0.632 132 G HN 0.478 nan 8.290 nan 0.000 0.537 133 K N 0.203 120.462 120.400 -0.235 0.000 2.286 133 K HA 0.245 3.341 4.320 -2.040 0.000 0.256 133 K C 1.028 177.417 176.600 -0.352 0.000 0.999 133 K CA -0.175 55.972 56.287 -0.233 0.000 0.908 133 K CB 0.244 32.641 32.500 -0.172 0.000 0.981 133 K HN 0.166 nan 8.250 nan 0.000 0.500 134 N N -0.142 118.326 118.700 -0.387 0.000 2.454 134 N HA 0.007 3.523 4.740 -2.040 0.000 0.177 134 N C -0.564 174.461 175.510 -0.808 0.000 1.049 134 N CA 0.675 53.328 53.050 -0.662 0.000 0.887 134 N CB 0.285 38.297 38.487 -0.793 0.000 1.095 134 N HN 0.363 nan 8.380 nan 0.000 0.446 135 Y N 0.272 120.546 120.300 -0.043 0.000 2.327 135 Y HA 0.520 3.845 4.550 -2.041 0.000 0.325 135 Y C -0.376 175.547 175.900 0.038 0.000 0.999 135 Y CA -0.917 57.217 58.100 0.057 0.000 1.195 135 Y CB 1.535 40.091 38.460 0.160 0.000 1.132 135 Y HN -0.390 nan 8.280 nan 0.000 0.455 136 V N 4.172 124.179 119.914 0.155 0.000 2.735 136 V HA 0.653 3.549 4.120 -2.040 0.000 0.310 136 V C -0.698 175.482 176.094 0.144 0.000 1.061 136 V CA -1.199 61.139 62.300 0.064 0.000 0.913 136 V CB 2.490 34.228 31.823 -0.142 0.000 1.005 136 V HN 0.722 nan 8.190 nan 0.000 0.428 137 R N 2.794 123.380 120.500 0.143 0.000 2.437 137 R HA 0.767 3.883 4.340 -2.040 0.000 0.310 137 R C -1.612 174.773 176.300 0.141 0.000 0.955 137 R CA -0.566 55.638 56.100 0.172 0.000 0.851 137 R CB 1.687 32.087 30.300 0.166 0.000 1.161 137 R HN 0.365 nan 8.270 nan 0.000 0.446 138 V N 5.417 125.405 119.914 0.125 0.000 2.488 138 V HA 0.115 3.011 4.120 -2.040 0.000 0.277 138 V C 0.988 177.168 176.094 0.143 0.000 1.046 138 V CA -0.505 61.896 62.300 0.168 0.000 0.986 138 V CB 1.037 32.938 31.823 0.130 0.000 0.989 138 V HN 0.712 nan 8.190 nan 0.000 0.475 139 V N 3.404 123.406 119.914 0.146 0.000 3.237 139 V HA 0.379 3.274 4.120 -2.040 0.000 0.305 139 V C 0.881 177.037 176.094 0.104 0.000 1.096 139 V CA -0.210 62.154 62.300 0.107 0.000 1.130 139 V CB 0.725 32.603 31.823 0.091 0.000 1.048 139 V HN 1.021 nan 8.190 nan 0.000 0.484 140 S N 1.565 117.320 115.700 0.093 0.000 2.572 140 S HA -0.042 3.204 4.470 -2.040 0.000 0.262 140 S C 1.463 176.139 174.600 0.128 0.000 1.375 140 S CA -0.005 58.258 58.200 0.105 0.000 0.996 140 S CB -0.001 63.264 63.200 0.107 0.000 0.892 140 S HN 1.699 nan 8.310 nan 0.000 0.562 141 C N 0.761 120.148 119.300 0.145 0.000 2.413 141 C HA -0.075 3.161 4.460 -2.040 0.000 0.276 141 C C 2.455 177.574 174.990 0.215 0.000 1.236 141 C CA 0.973 60.091 59.018 0.166 0.000 1.735 141 C CB -1.988 25.865 27.740 0.188 0.000 2.031 141 C HN 0.879 nan 8.230 nan 0.000 0.474 142 N N 1.243 120.086 118.700 0.239 0.000 2.216 142 N HA -0.068 3.448 4.740 -2.040 0.000 0.183 142 N C 1.853 177.464 175.510 0.168 0.000 1.017 142 N CA 2.051 55.254 53.050 0.255 0.000 0.861 142 N CB -0.714 37.874 38.487 0.169 0.000 0.986 142 N HN 0.618 nan 8.380 nan 0.000 0.428 143 T N 0.333 114.974 114.554 0.144 0.000 2.821 143 T HA -0.067 3.059 4.350 -2.040 0.000 0.267 143 T C 1.907 176.661 174.700 0.090 0.000 1.046 143 T CA 1.358 63.512 62.100 0.091 0.000 1.139 143 T CB -0.440 68.475 68.868 0.077 0.000 0.871 143 T HN 0.266 nan 8.240 nan 0.000 0.454 144 T N 1.206 115.827 114.554 0.112 0.000 2.746 144 T HA -0.039 3.086 4.350 -2.040 0.000 0.267 144 T C 2.282 177.048 174.700 0.111 0.000 1.039 144 T CA 1.334 63.494 62.100 0.100 0.000 1.142 144 T CB -0.796 68.138 68.868 0.109 0.000 0.866 144 T HN 0.525 nan 8.240 nan 0.000 0.444 145 G N 1.214 110.113 108.800 0.166 0.000 2.402 145 G HA2 -0.122 2.613 3.960 -2.040 0.000 0.216 145 G HA3 -0.122 2.613 3.960 -2.040 0.000 0.216 145 G C 1.453 176.469 174.900 0.194 0.000 1.162 145 G CA 0.403 45.620 45.100 0.196 0.000 0.777 145 G HN 0.313 nan 8.290 nan 0.000 0.539 146 L N 0.564 121.883 121.223 0.160 0.000 2.046 146 L HA -0.007 3.108 4.340 -2.040 0.000 0.208 146 L C 3.133 180.051 176.870 0.080 0.000 1.077 146 L CA 0.949 55.831 54.840 0.070 0.000 0.747 146 L CB -0.755 41.261 42.059 -0.072 0.000 0.896 146 L HN 0.109 nan 8.230 nan 0.000 0.432 147 V N -0.537 119.415 119.914 0.063 0.000 2.295 147 V HA -0.306 2.589 4.120 -2.040 0.000 0.246 147 V C 2.671 178.802 176.094 0.061 0.000 1.049 147 V CA 1.685 64.016 62.300 0.052 0.000 1.024 147 V CB -0.536 31.305 31.823 0.029 0.000 0.648 147 V HN 0.429 nan 8.190 nan 0.000 0.447 148 R N 0.339 120.872 120.500 0.056 0.000 2.096 148 R HA -0.197 2.918 4.340 -2.040 0.000 0.240 148 R C 2.391 178.719 176.300 0.046 0.000 1.139 148 R CA 2.233 58.360 56.100 0.045 0.000 0.952 148 R CB -0.838 29.480 30.300 0.030 0.000 0.854 148 R HN 0.765 nan 8.270 nan 0.000 0.436 149 T N -1.149 113.426 114.554 0.035 0.000 2.976 149 T HA 0.018 3.144 4.350 -2.040 0.000 0.257 149 T C 1.855 176.694 174.700 0.232 0.000 1.051 149 T CA 0.248 62.358 62.100 0.016 0.000 1.141 149 T CB -0.092 68.665 68.868 -0.185 0.000 0.881 149 T HN -0.053 nan 8.240 nan 0.000 0.461 150 L N 1.803 123.155 121.223 0.215 0.000 2.093 150 L HA 0.136 3.252 4.340 -2.040 0.000 0.208 150 L C 2.960 179.928 176.870 0.163 0.000 1.085 150 L CA 1.181 56.146 54.840 0.208 0.000 0.755 150 L CB -1.397 40.745 42.059 0.138 0.000 0.904 150 L HN 0.351 nan 8.230 nan 0.000 0.435 151 S N -0.792 114.985 115.700 0.128 0.000 2.370 151 S HA -0.192 3.054 4.470 -2.040 0.000 0.226 151 S C 2.144 176.829 174.600 0.141 0.000 1.033 151 S CA 1.185 59.450 58.200 0.109 0.000 1.011 151 S CB -0.175 63.073 63.200 0.080 0.000 0.852 151 S HN 0.472 nan 8.310 nan 0.000 0.457 152 A N 1.148 124.076 122.820 0.180 0.000 2.076 152 A HA 0.031 3.127 4.320 -2.040 0.000 0.220 152 A C 1.801 179.512 177.584 0.211 0.000 1.160 152 A CA 1.457 53.617 52.037 0.205 0.000 0.653 152 A CB -0.698 18.468 19.000 0.278 0.000 0.801 152 A HN 0.861 nan 8.150 nan 0.000 0.455 153 I N -3.525 117.181 120.570 0.226 0.000 3.947 153 I HA 0.223 3.169 4.170 -2.040 0.000 0.327 153 I C 1.496 177.780 176.117 0.279 0.000 1.519 153 I CA 0.034 61.503 61.300 0.281 0.000 1.122 153 I CB 0.149 38.244 38.000 0.158 0.000 1.146 153 I HN 0.252 nan 8.210 nan 0.000 0.442 154 R N 2.190 122.792 120.500 0.170 0.000 2.105 154 R HA -0.229 2.887 4.340 -2.040 0.000 0.239 154 R C 1.735 178.064 176.300 0.048 0.000 1.135 154 R CA 2.124 58.286 56.100 0.103 0.000 0.967 154 R CB -0.844 29.498 30.300 0.069 0.000 0.861 154 R HN 0.728 nan 8.270 nan 0.000 0.442 155 E N 0.457 120.634 120.200 -0.038 0.000 2.333 155 E HA -0.198 2.928 4.350 -2.040 0.000 0.198 155 E C 0.678 177.101 176.600 -0.295 0.000 1.007 155 E CA 1.026 57.294 56.400 -0.221 0.000 0.845 155 E CB -0.173 29.293 29.700 -0.389 0.000 0.766 155 E HN 0.682 nan 8.360 nan 0.000 0.507 156 Y N 0.308 120.618 120.300 0.016 0.000 2.449 156 Y HA 0.430 3.755 4.550 -2.041 0.000 0.254 156 Y C 0.820 176.733 175.900 0.022 0.000 1.140 156 Y CA -0.117 57.990 58.100 0.012 0.000 1.272 156 Y CB 0.490 38.949 38.460 -0.002 0.000 1.114 156 Y HN 0.083 nan 8.280 nan 0.000 0.525 157 A N 0.516 123.433 122.820 0.162 0.000 2.302 157 A HA 0.214 3.310 4.320 -2.040 0.000 0.295 157 A C 0.326 177.965 177.584 0.090 0.000 1.235 157 A CA -0.202 51.905 52.037 0.117 0.000 0.876 157 A CB 0.116 19.176 19.000 0.100 0.000 1.133 157 A HN 0.286 nan 8.150 nan 0.000 0.533 158 D N 0.520 120.983 120.400 0.105 0.000 2.262 158 D HA 0.129 3.544 4.640 -2.040 0.000 0.212 158 D C -0.345 176.064 176.300 0.182 0.000 0.964 158 D CA 1.411 55.480 54.000 0.115 0.000 0.875 158 D CB 0.138 41.001 40.800 0.106 0.000 0.996 158 D HN 0.576 nan 8.370 nan 0.000 0.497 159 Y N -0.708 119.613 120.300 0.035 0.000 2.558 159 Y HA 0.474 3.800 4.550 -2.040 0.000 0.333 159 Y C -1.923 174.004 175.900 0.045 0.000 1.125 159 Y CA -0.937 57.186 58.100 0.038 0.000 1.039 159 Y CB 1.308 39.786 38.460 0.030 0.000 1.331 159 Y HN -0.317 nan 8.280 nan 0.000 0.456 160 V N 5.521 124.929 119.914 -0.845 0.000 2.709 160 V HA 0.401 3.296 4.120 -2.040 0.000 0.308 160 V C -1.758 173.939 176.094 -0.662 0.000 1.062 160 V CA -0.858 61.125 62.300 -0.529 0.000 0.901 160 V CB 1.903 33.570 31.823 -0.260 0.000 1.003 160 V HN 0.652 nan 8.190 nan 0.000 0.425 161 Y N 3.741 123.828 120.300 -0.354 0.000 2.346 161 Y HA 0.807 4.133 4.550 -2.040 0.000 0.332 161 Y C -0.275 175.564 175.900 -0.102 0.000 0.985 161 Y CA -0.684 57.324 58.100 -0.153 0.000 1.112 161 Y CB 1.563 40.080 38.460 0.095 0.000 1.170 161 Y HN 0.803 nan 8.280 nan 0.000 0.447 162 A N 5.236 127.650 122.820 -0.677 0.000 2.386 162 A HA 0.802 3.898 4.320 -2.040 0.000 0.311 162 A C -1.852 175.340 177.584 -0.654 0.000 1.068 162 A CA -0.735 50.962 52.037 -0.567 0.000 0.743 162 A CB 1.397 20.161 19.000 -0.394 0.000 1.258 162 A HN 0.531 nan 8.150 nan 0.000 0.429 163 V N 3.754 123.413 119.914 -0.425 0.000 2.398 163 V HA 0.391 3.287 4.120 -2.040 0.000 0.286 163 V C -0.276 175.744 176.094 -0.123 0.000 1.026 163 V CA -0.446 61.721 62.300 -0.222 0.000 0.868 163 V CB 1.442 33.228 31.823 -0.061 0.000 0.982 163 V HN 0.863 nan 8.190 nan 0.000 0.443 164 M N 6.233 125.752 119.600 -0.136 0.000 2.063 164 M HA 0.494 3.750 4.480 -2.040 0.000 0.348 164 M C -0.561 175.772 176.300 0.055 0.000 1.180 164 M CA -0.030 55.194 55.300 -0.126 0.000 1.059 164 M CB 0.920 33.224 32.600 -0.493 0.000 1.544 164 M HN 0.415 nan 8.290 nan 0.000 0.447 165 I N 5.397 126.031 120.570 0.107 0.000 2.313 165 I HA 0.253 3.199 4.170 -2.040 0.000 0.286 165 I C 0.149 176.358 176.117 0.154 0.000 1.091 165 I CA -0.483 60.895 61.300 0.129 0.000 1.216 165 I CB 0.316 38.362 38.000 0.076 0.000 1.434 165 I HN 0.597 nan 8.210 nan 0.000 0.487 166 R N 4.763 125.350 120.500 0.146 0.000 2.536 166 R HA 0.632 3.747 4.340 -2.040 0.000 0.279 166 R C -0.234 176.275 176.300 0.349 0.000 1.001 166 R CA -1.038 55.243 56.100 0.302 0.000 1.027 166 R CB 0.656 30.930 30.300 -0.043 0.000 1.096 166 R HN 0.445 nan 8.270 nan 0.000 0.502 167 R N 0.771 121.541 120.500 0.450 0.000 2.694 167 R HA 0.234 3.349 4.340 -2.040 0.000 0.268 167 R C 0.423 176.828 176.300 0.176 0.000 1.061 167 R CA 0.314 56.517 56.100 0.171 0.000 1.133 167 R CB 0.268 30.568 30.300 -0.000 0.000 1.020 167 R HN 0.781 nan 8.270 nan 0.000 0.475 168 A N 1.115 124.002 122.820 0.111 0.000 2.021 168 A HA 0.406 3.502 4.320 -2.040 0.000 0.216 168 A C 0.641 178.272 177.584 0.079 0.000 1.163 168 A CA 0.969 53.064 52.037 0.096 0.000 0.676 168 A CB -0.142 18.903 19.000 0.075 0.000 0.818 168 A HN 0.961 nan 8.150 nan 0.000 0.453 169 A N -0.589 122.267 122.820 0.060 0.000 2.594 169 A HA 0.524 3.620 4.320 -2.040 0.000 0.296 169 A C -1.810 175.788 177.584 0.023 0.000 1.056 169 A CA -0.759 51.303 52.037 0.043 0.000 0.693 169 A CB 0.474 19.497 19.000 0.038 0.000 1.278 169 A HN 0.050 nan 8.150 nan 0.000 0.408 170 D N 2.645 123.052 120.400 0.011 0.000 2.368 170 D HA 0.253 3.669 4.640 -2.040 0.000 0.240 170 D C -1.149 175.160 176.300 0.015 0.000 1.169 170 D CA -1.034 52.964 54.000 -0.003 0.000 0.906 170 D CB 0.819 41.606 40.800 -0.023 0.000 1.187 170 D HN 0.279 nan 8.370 nan 0.000 0.435 171 P HA -0.189 nan 4.420 nan 0.000 0.217 171 P C 0.756 178.083 177.300 0.044 0.000 1.148 171 P CA 1.299 64.421 63.100 0.036 0.000 0.828 171 P CB 0.362 32.090 31.700 0.046 0.000 0.783 172 N N -0.431 118.298 118.700 0.048 0.000 2.383 172 N HA -0.042 3.474 4.740 -2.040 0.000 0.192 172 N C -0.251 175.293 175.510 0.056 0.000 1.141 172 N CA 0.054 53.145 53.050 0.070 0.000 0.851 172 N CB -0.507 38.035 38.487 0.092 0.000 0.976 172 N HN -0.114 nan 8.380 nan 0.000 0.465 173 D N -0.315 120.107 120.400 0.037 0.000 2.443 173 D HA 0.127 3.543 4.640 -2.040 0.000 0.221 173 D C 0.231 176.551 176.300 0.033 0.000 1.097 173 D CA -0.164 53.854 54.000 0.031 0.000 0.865 173 D CB 0.595 41.409 40.800 0.022 0.000 1.034 173 D HN 0.229 nan 8.370 nan 0.000 0.511 174 T N 0.240 114.815 114.554 0.036 0.000 3.145 174 T HA 0.221 3.347 4.350 -2.040 0.000 0.255 174 T C 0.766 175.482 174.700 0.027 0.000 1.039 174 T CA -0.301 61.818 62.100 0.031 0.000 0.928 174 T CB -0.013 68.874 68.868 0.032 0.000 1.029 174 T HN 0.213 nan 8.240 nan 0.000 0.554 175 K N 1.135 121.550 120.400 0.026 0.000 2.861 175 K HA 0.358 3.454 4.320 -2.040 0.000 0.210 175 K C -0.073 176.541 176.600 0.023 0.000 1.112 175 K CA -0.331 55.969 56.287 0.023 0.000 1.076 175 K CB 0.787 33.299 32.500 0.020 0.000 0.853 175 K HN 0.165 nan 8.250 nan 0.000 0.463 176 R N 0.151 120.666 120.500 0.026 0.000 2.564 176 R HA 0.352 3.468 4.340 -2.040 0.000 0.284 176 R C -0.489 175.830 176.300 0.031 0.000 1.031 176 R CA -0.502 55.616 56.100 0.029 0.000 0.904 176 R CB 1.595 31.913 30.300 0.032 0.000 1.199 176 R HN 0.275 nan 8.270 nan 0.000 0.443 177 G N 2.532 111.351 108.800 0.032 0.000 2.531 177 G HA2 0.507 3.242 3.960 -2.040 0.000 0.281 177 G HA3 0.507 3.242 3.960 -2.040 0.000 0.281 177 G C -2.335 172.590 174.900 0.041 0.000 1.382 177 G CA -0.950 44.170 45.100 0.033 0.000 1.045 177 G HN 0.495 nan 8.290 nan 0.000 0.533 178 P HA 0.312 nan 4.420 nan 0.000 0.284 178 P C 0.621 177.943 177.300 0.035 0.000 1.253 178 P CA -0.417 62.706 63.100 0.039 0.000 0.800 178 P CB 2.079 33.805 31.700 0.043 0.000 0.961 179 I N 1.255 121.843 120.570 0.029 0.000 2.353 179 I HA -0.109 2.837 4.170 -2.040 0.000 0.248 179 I C 0.847 176.979 176.117 0.025 0.000 1.119 179 I CA 1.398 62.714 61.300 0.026 0.000 1.417 179 I CB -0.173 37.840 38.000 0.021 0.000 1.078 179 I HN 0.398 nan 8.210 nan 0.000 0.421 180 N N 0.913 119.628 118.700 0.025 0.000 2.710 180 N HA 0.562 4.078 4.740 -2.040 0.000 0.244 180 N C -1.243 174.283 175.510 0.026 0.000 1.321 180 N CA 0.051 53.115 53.050 0.023 0.000 0.758 180 N CB 0.969 39.467 38.487 0.018 0.000 1.284 180 N HN 0.232 nan 8.380 nan 0.000 0.530 181 A N 1.432 124.271 122.820 0.032 0.000 2.522 181 A HA 0.558 3.654 4.320 -2.040 0.000 0.291 181 A C -1.783 175.830 177.584 0.050 0.000 1.039 181 A CA -0.625 51.435 52.037 0.038 0.000 0.643 181 A CB 0.556 19.580 19.000 0.040 0.000 1.310 181 A HN 0.269 nan 8.150 nan 0.000 0.436 182 I N 1.091 121.697 120.570 0.060 0.000 2.389 182 I HA 0.405 3.351 4.170 -2.040 0.000 0.288 182 I C -0.045 176.144 176.117 0.120 0.000 0.999 182 I CA -0.376 60.977 61.300 0.089 0.000 1.129 182 I CB 1.899 39.941 38.000 0.070 0.000 1.288 182 I HN 0.617 nan 8.210 nan 0.000 0.444 183 K N 8.997 129.479 120.400 0.137 0.000 2.334 183 K HA 0.480 3.576 4.320 -2.040 0.000 0.265 183 K C -2.584 174.098 176.600 0.137 0.000 1.039 183 K CA -1.599 54.757 56.287 0.115 0.000 0.920 183 K CB 1.371 33.918 32.500 0.078 0.000 1.160 183 K HN 0.226 nan 8.250 nan 0.000 0.451 184 P HA 0.135 nan 4.420 nan 0.000 0.286 184 P C -0.896 176.309 177.300 -0.159 0.000 1.261 184 P CA -0.444 62.642 63.100 -0.023 0.000 0.821 184 P CB 1.394 33.171 31.700 0.128 0.000 1.013 185 T N 1.696 116.035 114.554 -0.357 0.000 2.728 185 T HA 0.156 3.282 4.350 -2.040 0.000 0.296 185 T C 1.504 176.090 174.700 -0.190 0.000 0.940 185 T CA -0.335 61.640 62.100 -0.208 0.000 1.013 185 T CB 0.211 68.960 68.868 -0.200 0.000 0.912 185 T HN 0.267 nan 8.240 nan 0.000 0.484 186 V N 1.182 121.045 119.914 -0.086 0.000 3.041 186 V HA 0.146 3.042 4.120 -2.040 0.000 0.260 186 V C 0.701 176.776 176.094 -0.032 0.000 1.105 186 V CA 0.506 62.777 62.300 -0.048 0.000 1.125 186 V CB -0.620 31.195 31.823 -0.014 0.000 0.730 186 V HN 0.575 nan 8.190 nan 0.000 0.479 187 E N 1.499 121.681 120.200 -0.030 0.000 2.220 187 E HA 0.469 3.595 4.350 -2.040 0.000 0.272 187 E C -0.630 175.964 176.600 -0.010 0.000 1.099 187 E CA 0.258 56.654 56.400 -0.006 0.000 0.907 187 E CB 1.057 30.765 29.700 0.013 0.000 1.022 187 E HN 0.403 nan 8.360 nan 0.000 0.428 188 V N 5.397 125.316 119.914 0.008 0.000 2.577 188 V HA 0.374 3.270 4.120 -2.040 0.000 0.303 188 V C -1.888 174.233 176.094 0.044 0.000 1.042 188 V CA -1.787 60.529 62.300 0.028 0.000 0.872 188 V CB 1.673 33.520 31.823 0.041 0.000 0.998 188 V HN 0.620 nan 8.190 nan 0.000 0.423 189 P HA 0.293 nan 4.420 nan 0.000 0.272 189 P C 0.037 177.355 177.300 0.030 0.000 1.230 189 P CA 0.028 63.167 63.100 0.065 0.000 0.788 189 P CB 0.537 32.288 31.700 0.086 0.000 0.949 190 S N -0.243 115.459 115.700 0.003 0.000 2.608 190 S HA 0.032 3.277 4.470 -2.040 0.000 0.261 190 S C 1.163 175.739 174.600 -0.040 0.000 1.314 190 S CA -0.071 58.109 58.200 -0.033 0.000 0.992 190 S CB 0.111 63.279 63.200 -0.053 0.000 0.935 190 S HN 0.662 nan 8.310 nan 0.000 0.564 191 H N 0.296 119.351 119.070 -0.025 0.000 2.551 191 H HA 0.265 3.597 4.556 -2.041 0.000 0.266 191 H C 1.477 176.711 175.328 -0.157 0.000 0.977 191 H CA 1.047 57.033 56.048 -0.104 0.000 1.163 191 H CB -0.473 29.197 29.762 -0.154 0.000 1.381 191 H HN 0.683 nan 8.280 nan 0.000 0.581 192 H N 0.425 119.230 119.070 -0.443 0.000 2.387 192 H HA -0.038 3.293 4.556 -2.041 0.000 0.299 192 H C 2.327 177.575 175.328 -0.134 0.000 1.090 192 H CA 1.273 57.159 56.048 -0.271 0.000 1.332 192 H CB -0.269 29.285 29.762 -0.347 0.000 1.386 192 H HN 0.644 nan 8.280 nan 0.000 0.516 193 G N 2.165 110.959 108.800 -0.010 0.000 2.453 193 G HA2 -0.187 2.549 3.960 -2.040 0.000 0.215 193 G HA3 -0.187 2.549 3.960 -2.040 0.000 0.215 193 G C -0.572 174.327 174.900 -0.002 0.000 1.201 193 G CA 0.589 45.677 45.100 -0.020 0.000 0.784 193 G HN 0.381 nan 8.290 nan 0.000 0.545 194 P HA -0.057 nan 4.420 nan 0.000 0.218 194 P C 0.803 178.113 177.300 0.017 0.000 1.148 194 P CA 1.391 64.501 63.100 0.017 0.000 0.822 194 P CB 0.062 31.776 31.700 0.024 0.000 0.784 195 D N -0.625 119.787 120.400 0.020 0.000 2.178 195 D HA -0.094 3.321 4.640 -2.040 0.000 0.202 195 D C 1.986 178.299 176.300 0.021 0.000 0.974 195 D CA 0.633 54.647 54.000 0.024 0.000 0.841 195 D CB -0.588 40.232 40.800 0.032 0.000 0.953 195 D HN -0.086 nan 8.370 nan 0.000 0.478 196 V N 0.445 120.367 119.914 0.013 0.000 2.427 196 V HA -0.207 2.689 4.120 -2.040 0.000 0.248 196 V C 2.043 178.143 176.094 0.010 0.000 1.051 196 V CA 1.441 63.747 62.300 0.010 0.000 1.048 196 V CB -0.423 31.395 31.823 -0.008 0.000 0.666 196 V HN 0.265 nan 8.190 nan 0.000 0.456 197 Q N 0.068 119.874 119.800 0.009 0.000 2.488 197 Q HA -0.112 3.004 4.340 -2.040 0.000 0.211 197 Q C 2.043 178.052 176.000 0.015 0.000 0.967 197 Q CA 1.469 57.279 55.803 0.011 0.000 0.926 197 Q CB -0.218 28.527 28.738 0.012 0.000 0.992 197 Q HN 0.843 nan 8.270 nan 0.000 0.506 198 T N -4.100 110.464 114.554 0.017 0.000 3.100 198 T HA 0.102 3.228 4.350 -2.040 0.000 0.253 198 T C 1.485 176.200 174.700 0.024 0.000 1.118 198 T CA 0.186 62.298 62.100 0.020 0.000 1.058 198 T CB 0.315 69.197 68.868 0.023 0.000 0.953 198 T HN 0.023 nan 8.240 nan 0.000 0.515 199 V N 0.920 120.846 119.914 0.019 0.000 3.090 199 V HA 0.471 3.367 4.120 -2.040 0.000 0.237 199 V C 0.772 176.868 176.094 0.004 0.000 1.209 199 V CA 0.118 62.425 62.300 0.011 0.000 1.209 199 V CB 0.268 32.094 31.823 0.005 0.000 0.971 199 V HN 0.712 nan 8.190 nan 0.000 0.477 200 I N -1.075 119.501 120.570 0.010 0.000 2.769 200 I HA 0.610 3.556 4.170 -2.040 0.000 0.298 200 I C -3.055 173.071 176.117 0.015 0.000 1.128 200 I CA -2.456 58.852 61.300 0.013 0.000 1.031 200 I CB 2.729 40.740 38.000 0.019 0.000 1.235 200 I HN -0.061 nan 8.210 nan 0.000 0.423 201 P HA 0.483 nan 4.420 nan 0.000 0.286 201 P C -0.951 176.360 177.300 0.019 0.000 1.321 201 P CA 0.052 63.163 63.100 0.017 0.000 0.790 201 P CB 1.568 33.278 31.700 0.017 0.000 0.897 202 I N 2.840 123.420 120.570 0.017 0.000 2.785 202 I HA 0.245 3.191 4.170 -2.040 0.000 0.293 202 I C -1.180 174.942 176.117 0.008 0.000 1.446 202 I CA -0.873 60.436 61.300 0.014 0.000 1.028 202 I CB 2.327 40.332 38.000 0.009 0.000 1.349 202 I HN 0.069 nan 8.210 nan 0.000 0.438 203 N N 7.772 126.483 118.700 0.018 0.000 2.401 203 N HA 0.461 3.976 4.740 -2.040 0.000 0.255 203 N C -0.922 174.525 175.510 -0.106 0.000 1.110 203 N CA 0.159 53.233 53.050 0.038 0.000 0.949 203 N CB 1.400 39.982 38.487 0.158 0.000 1.110 203 N HN 0.516 nan 8.380 nan 0.000 0.490 204 I N 0.495 121.000 120.570 -0.109 0.000 2.802 204 I HA 0.341 3.286 4.170 -2.040 0.000 0.298 204 I C -1.227 174.824 176.117 -0.109 0.000 1.176 204 I CA -0.635 60.530 61.300 -0.224 0.000 1.025 204 I CB 2.133 40.045 38.000 -0.147 0.000 1.243 204 I HN 0.299 nan 8.210 nan 0.000 0.424 205 E N 4.432 124.561 120.200 -0.118 0.000 2.308 205 E HA 0.479 3.605 4.350 -2.040 0.000 0.275 205 E C -1.451 175.151 176.600 0.003 0.000 0.890 205 E CA -0.753 55.683 56.400 0.060 0.000 0.754 205 E CB 2.536 32.396 29.700 0.267 0.000 1.207 205 E HN 0.676 nan 8.360 nan 0.000 0.426 206 T N -0.591 113.943 114.554 -0.033 0.000 2.901 206 T HA 0.792 3.917 4.350 -2.040 0.000 0.293 206 T C -0.334 174.302 174.700 -0.106 0.000 1.084 206 T CA -0.874 61.117 62.100 -0.182 0.000 1.008 206 T CB 1.513 70.260 68.868 -0.200 0.000 1.170 206 T HN 0.371 nan 8.240 nan 0.000 0.509 207 M N 0.865 120.352 119.600 -0.189 0.000 2.433 207 M HA 0.700 3.956 4.480 -2.040 0.000 0.290 207 M C -1.176 174.977 176.300 -0.246 0.000 1.173 207 M CA -0.783 54.435 55.300 -0.137 0.000 0.905 207 M CB 2.660 35.295 32.600 0.059 0.000 1.692 207 M HN 1.070 nan 8.290 nan 0.000 0.462 208 A N 2.201 124.763 122.820 -0.431 0.000 2.413 208 A HA 1.012 4.108 4.320 -2.040 0.000 0.307 208 A C -1.780 175.371 177.584 -0.722 0.000 1.087 208 A CA -0.455 51.341 52.037 -0.401 0.000 0.750 208 A CB 1.238 20.072 19.000 -0.275 0.000 1.296 208 A HN 0.707 nan 8.150 nan 0.000 0.423 209 F N -0.256 119.665 119.950 -0.049 0.000 2.613 209 F HA 0.593 3.896 4.527 -2.041 0.000 0.310 209 F C -0.315 175.491 175.800 0.009 0.000 1.085 209 F CA -0.788 57.208 58.000 -0.007 0.000 0.945 209 F CB 2.434 41.431 39.000 -0.005 0.000 1.298 209 F HN 0.351 nan 8.300 nan 0.000 0.455 210 V N 2.809 122.846 119.914 0.205 0.000 2.495 210 V HA 0.782 3.678 4.120 -2.040 0.000 0.298 210 V C -0.766 175.412 176.094 0.140 0.000 1.031 210 V CA -0.784 61.606 62.300 0.150 0.000 0.871 210 V CB 1.885 33.774 31.823 0.111 0.000 0.988 210 V HN 0.667 nan 8.190 nan 0.000 0.432 211 V N 2.727 122.713 119.914 0.120 0.000 3.040 211 V HA 0.704 3.600 4.120 -2.040 0.000 0.312 211 V C -2.807 173.332 176.094 0.074 0.000 1.115 211 V CA -2.867 59.485 62.300 0.087 0.000 0.998 211 V CB 2.137 34.002 31.823 0.070 0.000 1.042 211 V HN 0.647 nan 8.190 nan 0.000 0.433 212 P HA 0.275 nan 4.420 nan 0.000 0.238 212 P C -0.321 177.004 177.300 0.043 0.000 1.729 212 P CA 0.706 63.834 63.100 0.046 0.000 1.055 212 P CB -0.432 31.289 31.700 0.036 0.000 1.980 213 T N -0.501 114.083 114.554 0.050 0.000 2.883 213 T HA 0.477 3.603 4.350 -2.040 0.000 0.301 213 T C 0.849 175.571 174.700 0.038 0.000 1.158 213 T CA -0.247 61.879 62.100 0.042 0.000 1.007 213 T CB 1.321 70.216 68.868 0.046 0.000 1.186 213 T HN 0.132 nan 8.240 nan 0.000 0.499 214 T N 0.902 115.471 114.554 0.025 0.000 2.975 214 T HA 0.302 3.428 4.350 -2.040 0.000 0.261 214 T C 1.811 176.510 174.700 -0.001 0.000 0.984 214 T CA -0.153 61.956 62.100 0.014 0.000 0.911 214 T CB -0.169 68.711 68.868 0.020 0.000 1.127 214 T HN 0.438 nan 8.240 nan 0.000 0.514 215 L N 0.215 121.441 121.223 0.005 0.000 1.993 215 L HA 0.370 3.485 4.340 -2.040 0.000 0.206 215 L C 1.115 177.983 176.870 -0.003 0.000 1.074 215 L CA 1.008 55.851 54.840 0.005 0.000 0.746 215 L CB -0.362 41.698 42.059 0.002 0.000 0.896 215 L HN 0.290 nan 8.230 nan 0.000 0.435 216 M N -2.391 117.191 119.600 -0.030 0.000 2.569 216 M HA 0.401 3.657 4.480 -2.040 0.000 0.279 216 M C -1.092 175.178 176.300 -0.049 0.000 1.253 216 M CA -0.752 54.510 55.300 -0.064 0.000 0.867 216 M CB 2.492 35.074 32.600 -0.030 0.000 1.727 216 M HN -0.070 nan 8.290 nan 0.000 0.467 217 H N 0.178 119.257 119.070 0.016 0.000 2.509 217 H HA 0.709 4.041 4.556 -2.040 0.000 0.359 217 H C -0.945 174.356 175.328 -0.044 0.000 1.253 217 H CA -0.432 55.623 56.048 0.013 0.000 1.373 217 H CB 1.577 31.360 29.762 0.034 0.000 1.555 217 H HN 0.320 nan 8.280 nan 0.000 0.586 218 V N 1.103 121.094 119.914 0.129 0.000 2.841 218 V HA 0.221 3.117 4.120 -2.040 0.000 0.310 218 V C -0.698 175.457 176.094 0.101 0.000 1.090 218 V CA -0.673 61.664 62.300 0.062 0.000 0.930 218 V CB 2.178 34.075 31.823 0.124 0.000 1.014 218 V HN 0.791 nan 8.190 nan 0.000 0.425 219 H N 1.190 120.302 119.070 0.069 0.000 2.495 219 H HA 0.546 3.877 4.556 -2.041 0.000 0.348 219 H C -0.454 174.847 175.328 -0.044 0.000 1.113 219 H CA -0.534 55.499 56.048 -0.025 0.000 1.195 219 H CB 1.949 31.679 29.762 -0.053 0.000 1.521 219 H HN 0.565 nan 8.280 nan 0.000 0.509 220 S N 3.092 118.811 115.700 0.032 0.000 2.448 220 S HA 0.338 3.584 4.470 -2.040 0.000 0.320 220 S C -0.672 173.869 174.600 -0.098 0.000 1.071 220 S CA -0.728 57.465 58.200 -0.012 0.000 1.113 220 S CB -0.049 63.154 63.200 0.004 0.000 0.972 220 S HN 0.370 nan 8.310 nan 0.000 0.465 221 V N 6.949 126.743 119.914 -0.199 0.000 2.435 221 V HA 0.556 3.451 4.120 -2.040 0.000 0.290 221 V C 0.089 176.072 176.094 -0.184 0.000 1.030 221 V CA -0.699 61.405 62.300 -0.326 0.000 0.881 221 V CB 1.565 32.919 31.823 -0.782 0.000 0.983 221 V HN 0.922 nan 8.190 nan 0.000 0.445 222 M N 5.391 124.931 119.600 -0.100 0.000 2.321 222 M HA 0.720 3.976 4.480 -2.040 0.000 0.315 222 M C -1.967 174.255 176.300 -0.129 0.000 1.052 222 M CA -0.504 54.701 55.300 -0.158 0.000 0.936 222 M CB 1.930 34.553 32.600 0.039 0.000 1.639 222 M HN 0.480 nan 8.290 nan 0.000 0.433 223 V N 4.590 124.394 119.914 -0.182 0.000 2.483 223 V HA 0.376 3.272 4.120 -2.040 0.000 0.297 223 V C -0.562 175.507 176.094 -0.043 0.000 1.027 223 V CA -0.828 61.442 62.300 -0.050 0.000 0.855 223 V CB 1.865 33.712 31.823 0.039 0.000 0.995 223 V HN 0.802 nan 8.190 nan 0.000 0.424 224 E N 5.000 125.237 120.200 0.062 0.000 2.223 224 E HA 0.420 3.546 4.350 -2.040 0.000 0.282 224 E C -0.892 175.754 176.600 0.076 0.000 1.046 224 E CA -0.373 56.071 56.400 0.073 0.000 0.857 224 E CB 1.677 31.466 29.700 0.149 0.000 1.055 224 E HN 0.498 nan 8.360 nan 0.000 0.409 225 L N 3.506 124.762 121.223 0.054 0.000 2.371 225 L HA 0.167 3.283 4.340 -2.040 0.000 0.272 225 L C 1.538 178.458 176.870 0.083 0.000 1.124 225 L CA -0.069 54.819 54.840 0.080 0.000 0.816 225 L CB 0.559 42.654 42.059 0.062 0.000 1.129 225 L HN 0.589 nan 8.230 nan 0.000 0.448 226 K N 0.861 121.320 120.400 0.099 0.000 2.348 226 K HA 0.245 3.341 4.320 -2.040 0.000 0.194 226 K C 0.116 176.760 176.600 0.075 0.000 1.052 226 K CA 0.016 56.346 56.287 0.072 0.000 1.004 226 K CB 0.546 33.079 32.500 0.055 0.000 0.873 226 K HN 0.396 nan 8.250 nan 0.000 0.523 227 K N 2.098 122.574 120.400 0.126 0.000 2.385 227 K HA 0.378 3.474 4.320 -2.040 0.000 0.248 227 K C -2.733 173.974 176.600 0.177 0.000 0.955 227 K CA -2.718 53.658 56.287 0.148 0.000 0.816 227 K CB 1.879 34.480 32.500 0.169 0.000 1.250 227 K HN -0.057 nan 8.250 nan 0.000 0.434 228 P HA 0.083 nan 4.420 nan 0.000 0.268 228 P C -1.195 176.127 177.300 0.036 0.000 1.205 228 P CA -0.279 62.862 63.100 0.067 0.000 0.771 228 P CB 0.710 32.439 31.700 0.048 0.000 0.858 229 L N 2.517 123.708 121.223 -0.054 0.000 2.513 229 L HA 0.462 3.577 4.340 -2.040 0.000 0.261 229 L C -0.262 176.527 176.870 -0.136 0.000 0.945 229 L CA -0.080 54.645 54.840 -0.191 0.000 0.848 229 L CB 2.131 43.965 42.059 -0.376 0.000 1.334 229 L HN 0.599 nan 8.230 nan 0.000 0.407 230 T N -0.082 114.388 114.554 -0.141 0.000 2.944 230 T HA 0.360 3.486 4.350 -2.040 0.000 0.284 230 T C 0.911 175.543 174.700 -0.113 0.000 1.010 230 T CA -0.092 61.952 62.100 -0.093 0.000 1.025 230 T CB 1.507 70.335 68.868 -0.067 0.000 1.079 230 T HN 0.792 nan 8.240 nan 0.000 0.516 231 K N 0.341 120.701 120.400 -0.067 0.000 2.009 231 K HA -0.200 2.896 4.320 -2.040 0.000 0.210 231 K C 1.485 178.029 176.600 -0.093 0.000 1.049 231 K CA 2.067 58.317 56.287 -0.061 0.000 0.929 231 K CB -0.416 32.077 32.500 -0.012 0.000 0.714 231 K HN 0.644 nan 8.250 nan 0.000 0.440 232 D N 1.037 121.393 120.400 -0.074 0.000 2.149 232 D HA -0.157 3.259 4.640 -2.040 0.000 0.198 232 D C 1.575 177.805 176.300 -0.117 0.000 0.990 232 D CA 1.120 55.074 54.000 -0.077 0.000 0.839 232 D CB -0.251 40.518 40.800 -0.052 0.000 0.948 232 D HN 0.319 nan 8.370 nan 0.000 0.460 233 D N 0.194 120.507 120.400 -0.145 0.000 2.117 233 D HA -0.105 3.310 4.640 -2.040 0.000 0.197 233 D C 2.321 178.454 176.300 -0.279 0.000 0.987 233 D CA 0.449 54.334 54.000 -0.191 0.000 0.829 233 D CB -0.238 40.426 40.800 -0.226 0.000 0.961 233 D HN 0.096 nan 8.370 nan 0.000 0.460 234 V N 1.208 120.914 119.914 -0.348 0.000 2.358 234 V HA -0.187 2.709 4.120 -2.040 0.000 0.246 234 V C 2.541 178.302 176.094 -0.555 0.000 1.047 234 V CA 0.959 62.915 62.300 -0.573 0.000 1.035 234 V CB -0.298 31.184 31.823 -0.569 0.000 0.658 234 V HN 0.188 nan 8.190 nan 0.000 0.452 235 I N 0.480 120.881 120.570 -0.281 0.000 2.179 235 I HA -0.270 2.676 4.170 -2.040 0.000 0.242 235 I C 2.380 178.438 176.117 -0.098 0.000 1.088 235 I CA 2.226 63.446 61.300 -0.133 0.000 1.357 235 I CB -0.423 37.540 38.000 -0.061 0.000 1.051 235 I HN 0.394 nan 8.210 nan 0.000 0.409 236 D N 1.181 121.512 120.400 -0.115 0.000 2.117 236 D HA -0.168 3.247 4.640 -2.040 0.000 0.197 236 D C 2.163 178.423 176.300 -0.067 0.000 0.987 236 D CA 1.345 55.299 54.000 -0.076 0.000 0.829 236 D CB -0.005 40.751 40.800 -0.075 0.000 0.961 236 D HN 0.273 nan 8.370 nan 0.000 0.460 237 I N -0.407 120.086 120.570 -0.128 0.000 2.142 237 I HA -0.258 2.687 4.170 -2.040 0.000 0.240 237 I C 2.096 178.260 176.117 0.078 0.000 1.078 237 I CA 0.927 62.182 61.300 -0.075 0.000 1.343 237 I CB -0.394 37.501 38.000 -0.175 0.000 1.046 237 I HN 0.095 nan 8.210 nan 0.000 0.405 238 F N 0.894 120.794 119.950 -0.084 0.000 2.216 238 F HA -0.199 3.104 4.527 -2.040 0.000 0.300 238 F C 2.456 178.214 175.800 -0.071 0.000 1.085 238 F CA 0.671 58.619 58.000 -0.085 0.000 1.326 238 F CB -0.215 38.712 39.000 -0.122 0.000 1.027 238 F HN 0.161 nan 8.300 nan 0.000 0.497 239 E N -0.189 120.080 120.200 0.115 0.000 2.347 239 E HA -0.112 3.014 4.350 -2.040 0.000 0.196 239 E C 0.726 177.335 176.600 0.016 0.000 1.008 239 E CA 0.433 56.851 56.400 0.031 0.000 0.852 239 E CB -0.098 29.600 29.700 -0.003 0.000 0.783 239 E HN 0.386 nan 8.360 nan 0.000 0.505 240 N N 0.796 119.513 118.700 0.028 0.000 2.275 240 N HA 0.055 3.571 4.740 -2.040 0.000 0.236 240 N C -0.792 174.732 175.510 0.023 0.000 1.154 240 N CA 0.218 53.269 53.050 0.002 0.000 0.866 240 N CB 1.316 39.789 38.487 -0.023 0.000 1.093 240 N HN -0.101 nan 8.380 nan 0.000 0.515 241 T N 0.285 114.879 114.554 0.067 0.000 2.779 241 T HA 0.139 3.265 4.350 -2.040 0.000 0.280 241 T C 0.370 175.122 174.700 0.087 0.000 0.987 241 T CA -0.217 61.943 62.100 0.099 0.000 0.966 241 T CB 2.346 71.297 68.868 0.139 0.000 0.933 241 T HN -0.091 nan 8.240 nan 0.000 0.442 242 T N 2.760 117.399 114.554 0.142 0.000 2.926 242 T HA 0.142 3.268 4.350 -2.040 0.000 0.307 242 T C 0.852 175.616 174.700 0.105 0.000 1.059 242 T CA 0.168 62.358 62.100 0.150 0.000 1.122 242 T CB -0.028 69.008 68.868 0.279 0.000 0.972 242 T HN 0.780 nan 8.240 nan 0.000 0.545 243 R N 0.102 120.657 120.500 0.091 0.000 3.758 243 R HA -0.121 2.994 4.340 -2.040 0.000 0.299 243 R C -0.817 175.512 176.300 0.048 0.000 1.182 243 R CA 0.285 56.437 56.100 0.086 0.000 0.809 243 R CB -2.364 27.992 30.300 0.094 0.000 1.249 243 R HN 0.335 nan 8.270 nan 0.000 0.497 244 V N 1.019 120.939 119.914 0.009 0.000 2.789 244 V HA 0.621 3.517 4.120 -2.040 0.000 0.311 244 V C -0.052 175.995 176.094 -0.078 0.000 1.073 244 V CA -0.766 61.498 62.300 -0.060 0.000 0.921 244 V CB 2.513 34.254 31.823 -0.137 0.000 1.009 244 V HN 0.112 nan 8.190 nan 0.000 0.426 245 L N 4.375 125.533 121.223 -0.108 0.000 2.431 245 L HA 0.544 3.660 4.340 -2.040 0.000 0.266 245 L C -1.250 175.453 176.870 -0.279 0.000 0.978 245 L CA -0.726 53.975 54.840 -0.230 0.000 0.822 245 L CB 2.189 44.059 42.059 -0.314 0.000 1.310 245 L HN 0.307 nan 8.230 nan 0.000 0.409 246 L N 2.862 123.859 121.223 -0.377 0.000 2.276 246 L HA 0.463 3.579 4.340 -2.040 0.000 0.286 246 L C -0.655 175.865 176.870 -0.583 0.000 1.061 246 L CA 0.202 54.871 54.840 -0.285 0.000 0.807 246 L CB 0.789 42.761 42.059 -0.144 0.000 1.177 246 L HN 0.367 nan 8.230 nan 0.000 0.429 247 F N 1.436 121.140 119.950 -0.410 0.000 2.495 247 F HA 0.385 3.687 4.527 -2.040 0.000 0.327 247 F C 0.568 176.287 175.800 -0.135 0.000 1.103 247 F CA -0.721 56.953 58.000 -0.544 0.000 0.949 247 F CB 1.797 40.166 39.000 -1.052 0.000 1.142 247 F HN 0.398 nan 8.300 nan 0.000 0.457 248 E N 2.650 123.007 120.200 0.261 0.000 2.134 248 E HA 0.157 3.282 4.350 -2.040 0.000 0.278 248 E C 0.618 177.510 176.600 0.486 0.000 0.959 248 E CA -0.503 56.101 56.400 0.339 0.000 0.783 248 E CB 1.826 31.660 29.700 0.223 0.000 1.095 248 E HN 0.590 nan 8.360 nan 0.000 0.399 249 K N 3.057 123.745 120.400 0.479 0.000 2.103 249 K HA -0.200 2.895 4.320 -2.040 0.000 0.207 249 K C 1.040 177.780 176.600 0.233 0.000 1.048 249 K CA 1.262 57.791 56.287 0.404 0.000 0.930 249 K CB 0.271 32.931 32.500 0.266 0.000 0.716 249 K HN 0.367 nan 8.250 nan 0.000 0.444 250 E N 0.733 121.045 120.200 0.187 0.000 2.333 250 E HA -0.134 2.992 4.350 -2.040 0.000 0.198 250 E C 0.930 177.585 176.600 0.092 0.000 1.007 250 E CA 1.010 57.478 56.400 0.114 0.000 0.845 250 E CB 0.120 29.877 29.700 0.096 0.000 0.766 250 E HN 0.328 nan 8.360 nan 0.000 0.507 251 K N -0.932 119.543 120.400 0.125 0.000 2.397 251 K HA 0.169 3.265 4.320 -2.040 0.000 0.202 251 K C 0.781 177.313 176.600 -0.113 0.000 1.022 251 K CA 0.430 56.745 56.287 0.048 0.000 1.141 251 K CB 0.929 33.507 32.500 0.130 0.000 0.857 251 K HN 0.166 nan 8.250 nan 0.000 0.514 252 G N 0.888 109.640 108.800 -0.080 0.000 2.211 252 G HA2 -0.225 2.511 3.960 -2.040 0.000 0.201 252 G HA3 -0.225 2.511 3.960 -2.040 0.000 0.201 252 G C 0.008 174.789 174.900 -0.199 0.000 0.997 252 G CA -0.677 44.316 45.100 -0.179 0.000 0.652 252 G HN 0.232 nan 8.290 nan 0.000 0.500 253 F N 2.663 122.726 119.950 0.188 0.000 2.678 253 F HA 0.329 3.631 4.527 -2.041 0.000 0.358 253 F C 1.278 177.291 175.800 0.354 0.000 1.256 253 F CA -0.194 57.950 58.000 0.240 0.000 1.278 253 F CB 0.447 39.585 39.000 0.231 0.000 1.681 253 F HN -0.059 nan 8.300 nan 0.000 0.661 254 D N -0.196 120.379 120.400 0.292 0.000 2.224 254 D HA -0.055 3.360 4.640 -2.040 0.000 0.205 254 D C 1.068 177.484 176.300 0.194 0.000 0.965 254 D CA 0.976 55.095 54.000 0.198 0.000 0.852 254 D CB 0.238 41.088 40.800 0.084 0.000 0.947 254 D HN 0.439 nan 8.370 nan 0.000 0.494 255 S N -2.591 113.291 115.700 0.303 0.000 2.727 255 S HA 0.249 3.495 4.470 -2.040 0.000 0.278 255 S C 0.999 175.821 174.600 0.370 0.000 1.186 255 S CA -0.108 58.261 58.200 0.282 0.000 0.836 255 S CB 1.001 64.275 63.200 0.124 0.000 1.186 255 S HN 0.003 nan 8.310 nan 0.000 0.499 256 T N -1.398 113.327 114.554 0.285 0.000 2.929 256 T HA 0.035 3.161 4.350 -2.040 0.000 0.271 256 T C 1.912 176.652 174.700 0.065 0.000 1.085 256 T CA 1.317 63.510 62.100 0.156 0.000 1.125 256 T CB -0.927 68.011 68.868 0.116 0.000 0.874 256 T HN 1.067 nan 8.240 nan 0.000 0.494 257 A N 1.528 124.399 122.820 0.085 0.000 1.898 257 A HA -0.042 3.053 4.320 -2.040 0.000 0.216 257 A C 2.399 180.029 177.584 0.077 0.000 1.181 257 A CA 1.350 53.421 52.037 0.056 0.000 0.620 257 A CB -0.658 18.372 19.000 0.052 0.000 0.819 257 A HN 0.488 nan 8.150 nan 0.000 0.442 258 Q N -0.333 119.546 119.800 0.133 0.000 2.172 258 Q HA 0.014 3.129 4.340 -2.040 0.000 0.200 258 Q C 1.876 178.065 176.000 0.314 0.000 0.964 258 Q CA 0.888 56.807 55.803 0.193 0.000 0.855 258 Q CB -0.214 28.629 28.738 0.174 0.000 0.918 258 Q HN 0.613 nan 8.270 nan 0.000 0.444 259 I N 0.226 120.866 120.570 0.117 0.000 2.179 259 I HA -0.236 2.710 4.170 -2.040 0.000 0.242 259 I C 1.887 177.936 176.117 -0.113 0.000 1.088 259 I CA 1.217 62.340 61.300 -0.294 0.000 1.357 259 I CB -0.917 36.682 38.000 -0.668 0.000 1.051 259 I HN 0.233 nan 8.210 nan 0.000 0.409 260 I N 0.820 121.339 120.570 -0.085 0.000 2.361 260 I HA -0.250 2.696 4.170 -2.040 0.000 0.251 260 I C 2.502 178.628 176.117 0.015 0.000 1.133 260 I CA 1.244 62.489 61.300 -0.091 0.000 1.413 260 I CB -1.190 36.739 38.000 -0.118 0.000 1.073 260 I HN 0.260 nan 8.210 nan 0.000 0.424 261 E N 0.889 121.142 120.200 0.089 0.000 2.160 261 E HA -0.275 2.851 4.350 -2.040 0.000 0.195 261 E C 2.115 178.818 176.600 0.172 0.000 0.991 261 E CA 1.149 57.616 56.400 0.112 0.000 0.810 261 E CB -0.498 29.273 29.700 0.119 0.000 0.742 261 E HN 0.404 nan 8.360 nan 0.000 0.466 262 F N 0.352 120.401 119.950 0.165 0.000 2.134 262 F HA -0.117 3.186 4.527 -2.040 0.000 0.299 262 F C 2.006 177.868 175.800 0.103 0.000 1.097 262 F CA 1.738 59.872 58.000 0.224 0.000 1.264 262 F CB -0.625 38.593 39.000 0.363 0.000 1.001 262 F HN 0.098 nan 8.300 nan 0.000 0.479 263 A N 0.812 123.662 122.820 0.051 0.000 1.930 263 A HA -0.132 2.964 4.320 -2.040 0.000 0.217 263 A C 2.337 179.861 177.584 -0.100 0.000 1.175 263 A CA 1.407 53.395 52.037 -0.081 0.000 0.627 263 A CB -0.658 18.304 19.000 -0.064 0.000 0.815 263 A HN 0.449 nan 8.150 nan 0.000 0.443 264 R N -0.318 120.155 120.500 -0.046 0.000 2.092 264 R HA -0.107 3.008 4.340 -2.040 0.000 0.231 264 R C 1.335 177.656 176.300 0.036 0.000 1.119 264 R CA 1.361 57.460 56.100 -0.002 0.000 0.970 264 R CB -0.416 29.889 30.300 0.009 0.000 0.864 264 R HN 0.447 nan 8.270 nan 0.000 0.440 265 D N 0.952 121.322 120.400 -0.050 0.000 2.144 265 D HA -0.100 3.316 4.640 -2.040 0.000 0.199 265 D C 1.856 177.992 176.300 -0.272 0.000 0.984 265 D CA 0.916 54.856 54.000 -0.100 0.000 0.834 265 D CB -0.054 40.668 40.800 -0.130 0.000 0.955 265 D HN 0.174 nan 8.370 nan 0.000 0.465 266 L N -0.290 120.743 121.223 -0.317 0.000 2.456 266 L HA -0.098 3.018 4.340 -2.040 0.000 0.224 266 L C 0.105 176.889 176.870 -0.142 0.000 1.148 266 L CA 0.455 55.108 54.840 -0.312 0.000 0.825 266 L CB -0.446 41.430 42.059 -0.305 0.000 0.937 266 L HN 0.174 nan 8.230 nan 0.000 0.450 267 H N -0.999 118.008 119.070 -0.104 0.000 2.903 267 H HA -0.113 3.219 4.556 -2.039 0.000 0.285 267 H C 0.410 175.698 175.328 -0.068 0.000 1.231 267 H CA 0.051 56.052 56.048 -0.078 0.000 1.135 267 H CB -1.583 28.142 29.762 -0.062 0.000 1.328 267 H HN 0.186 nan 8.280 nan 0.000 0.388 268 R N 2.272 122.801 120.500 0.048 0.000 2.640 268 R HA 0.019 3.135 4.340 -2.040 0.000 0.270 268 R C 0.930 177.227 176.300 -0.006 0.000 1.024 268 R CA -0.012 56.110 56.100 0.037 0.000 1.085 268 R CB 0.386 30.689 30.300 0.005 0.000 0.963 268 R HN 0.442 nan 8.270 nan 0.000 0.426 269 E N 3.770 123.954 120.200 -0.028 0.000 2.417 269 E HA -0.188 2.938 4.350 -2.040 0.000 0.261 269 E C -0.001 176.631 176.600 0.053 0.000 1.000 269 E CA -0.032 56.224 56.400 -0.239 0.000 0.919 269 E CB 0.281 29.683 29.700 -0.496 0.000 0.955 269 E HN 0.552 nan 8.360 nan 0.000 0.455 270 W N 2.509 123.764 121.300 -0.075 0.000 3.904 270 W HA -0.331 3.100 4.660 -2.049 0.000 0.312 270 W C 0.625 177.126 176.519 -0.031 0.000 1.159 270 W CA 1.353 58.674 57.345 -0.039 0.000 0.704 270 W CB -2.561 26.884 29.460 -0.025 0.000 2.209 270 W HN 1.053 nan 8.180 nan 0.000 1.468 271 N N -1.035 117.728 118.700 0.104 0.000 2.747 271 N HA -0.233 3.283 4.740 -2.040 0.000 0.249 271 N C -0.327 175.143 175.510 -0.067 0.000 1.107 271 N CA 1.435 54.484 53.050 -0.002 0.000 0.707 271 N CB -1.843 36.624 38.487 -0.032 0.000 1.054 271 N HN 0.175 nan 8.380 nan 0.000 0.555 272 N N 0.977 119.690 118.700 0.021 0.000 2.468 272 N HA 0.186 3.702 4.740 -2.040 0.000 0.265 272 N C -0.023 175.316 175.510 -0.285 0.000 1.199 272 N CA -0.068 52.943 53.050 -0.066 0.000 0.928 272 N CB 0.955 39.191 38.487 -0.418 0.000 1.059 272 N HN 0.439 nan 8.380 nan 0.000 0.467 273 L N 4.558 125.747 121.223 -0.057 0.000 2.387 273 L HA 0.286 3.401 4.340 -2.040 0.000 0.259 273 L C -0.036 176.862 176.870 0.048 0.000 1.050 273 L CA -0.392 54.425 54.840 -0.039 0.000 0.922 273 L CB 0.141 42.163 42.059 -0.063 0.000 1.280 273 L HN 0.416 nan 8.230 nan 0.000 0.449 274 Y N 0.361 120.790 120.300 0.216 0.000 2.256 274 Y HA -0.100 3.225 4.550 -2.042 0.000 0.288 274 Y C 0.962 176.934 175.900 0.119 0.000 1.155 274 Y CA 0.552 58.747 58.100 0.158 0.000 1.203 274 Y CB -0.443 38.104 38.460 0.146 0.000 0.980 274 Y HN 0.508 nan 8.280 nan 0.000 0.530 275 E N 0.290 120.637 120.200 0.245 0.000 2.373 275 E HA 0.160 3.285 4.350 -2.040 0.000 0.263 275 E C -0.417 176.231 176.600 0.080 0.000 1.073 275 E CA -0.314 56.178 56.400 0.153 0.000 0.894 275 E CB 0.643 30.429 29.700 0.144 0.000 1.008 275 E HN -0.043 nan 8.360 nan 0.000 0.420 276 I N 1.786 122.375 120.570 0.032 0.000 2.474 276 I HA 0.254 3.200 4.170 -2.040 0.000 0.287 276 I C 0.229 176.307 176.117 -0.066 0.000 1.048 276 I CA -0.615 60.670 61.300 -0.026 0.000 1.383 276 I CB 0.354 38.332 38.000 -0.036 0.000 1.412 276 I HN 0.475 nan 8.210 nan 0.000 0.531 277 A N 7.028 129.758 122.820 -0.151 0.000 2.274 277 A HA 0.637 3.733 4.320 -2.040 0.000 0.309 277 A C -0.404 177.030 177.584 -0.249 0.000 1.226 277 A CA -0.438 51.466 52.037 -0.221 0.000 0.853 277 A CB 0.744 19.304 19.000 -0.733 0.000 1.146 277 A HN 0.467 nan 8.150 nan 0.000 0.518 278 V N 3.436 123.269 119.914 -0.135 0.000 2.409 278 V HA 0.240 3.135 4.120 -2.040 0.000 0.291 278 V C -0.561 175.547 176.094 0.023 0.000 1.020 278 V CA -0.715 61.565 62.300 -0.034 0.000 0.848 278 V CB 1.425 33.201 31.823 -0.078 0.000 0.990 278 V HN 0.912 nan 8.190 nan 0.000 0.430 279 W N 4.490 125.868 121.300 0.129 0.000 2.529 279 W HA 0.191 3.627 4.660 -2.041 0.000 0.319 279 W C 1.333 177.936 176.519 0.139 0.000 1.362 279 W CA -0.255 57.170 57.345 0.133 0.000 1.348 279 W CB 0.680 30.209 29.460 0.115 0.000 1.403 279 W HN 0.766 nan 8.180 nan 0.000 0.519 280 K N 2.172 122.737 120.400 0.275 0.000 2.074 280 K HA -0.252 2.843 4.320 -2.040 0.000 0.209 280 K C 1.282 178.004 176.600 0.204 0.000 1.048 280 K CA 2.032 58.437 56.287 0.196 0.000 0.926 280 K CB 0.333 32.906 32.500 0.121 0.000 0.713 280 K HN 0.301 nan 8.250 nan 0.000 0.444 281 E N -0.077 120.259 120.200 0.227 0.000 2.268 281 E HA -0.113 3.012 4.350 -2.040 0.000 0.195 281 E C 1.823 178.522 176.600 0.166 0.000 0.995 281 E CA 1.238 57.739 56.400 0.169 0.000 0.836 281 E CB 0.064 29.853 29.700 0.148 0.000 0.763 281 E HN 0.408 nan 8.360 nan 0.000 0.491 282 S N 0.312 116.151 115.700 0.231 0.000 2.481 282 S HA -0.019 3.227 4.470 -2.040 0.000 0.231 282 S C 0.976 175.731 174.600 0.258 0.000 0.996 282 S CA -0.036 58.295 58.200 0.217 0.000 0.942 282 S CB -0.364 62.999 63.200 0.272 0.000 0.768 282 S HN 0.127 nan 8.310 nan 0.000 0.520 283 I N 3.574 124.302 120.570 0.262 0.000 2.576 283 I HA 0.157 3.102 4.170 -2.040 0.000 0.288 283 I C -0.149 176.079 176.117 0.184 0.000 1.126 283 I CA 0.058 61.505 61.300 0.246 0.000 1.362 283 I CB -0.269 37.825 38.000 0.157 0.000 1.419 283 I HN 0.284 nan 8.210 nan 0.000 0.533 284 N N 7.411 126.254 118.700 0.237 0.000 2.229 284 N HA 0.534 4.050 4.740 -2.040 0.000 0.298 284 N C -1.016 174.650 175.510 0.260 0.000 1.114 284 N CA -0.609 52.564 53.050 0.205 0.000 0.776 284 N CB 3.047 41.640 38.487 0.177 0.000 1.501 284 N HN 0.241 nan 8.380 nan 0.000 0.474 285 I N 1.820 122.497 120.570 0.178 0.000 2.389 285 I HA 0.308 3.254 4.170 -2.040 0.000 0.288 285 I C -0.392 175.831 176.117 0.176 0.000 0.999 285 I CA -0.521 60.874 61.300 0.158 0.000 1.129 285 I CB 1.264 39.303 38.000 0.064 0.000 1.288 285 I HN 0.152 nan 8.210 nan 0.000 0.444 286 K N 4.595 125.145 120.400 0.249 0.000 2.579 286 K HA 0.579 3.675 4.320 -2.040 0.000 0.250 286 K C 0.469 177.172 176.600 0.172 0.000 0.952 286 K CA -0.162 56.255 56.287 0.218 0.000 0.857 286 K CB 1.836 34.513 32.500 0.297 0.000 1.123 286 K HN 0.894 nan 8.250 nan 0.000 0.433 287 G N 3.835 112.697 108.800 0.103 0.000 2.561 287 G HA2 -0.385 2.351 3.960 -2.040 0.000 0.289 287 G HA3 -0.385 2.351 3.960 -2.040 0.000 0.289 287 G C 0.297 175.233 174.900 0.061 0.000 1.169 287 G CA 0.470 45.615 45.100 0.076 0.000 0.980 287 G HN 0.668 nan 8.290 nan 0.000 0.550 288 N N 1.475 120.207 118.700 0.052 0.000 2.295 288 N HA 0.144 3.660 4.740 -2.040 0.000 0.221 288 N C 0.483 176.001 175.510 0.014 0.000 1.129 288 N CA 0.209 53.280 53.050 0.035 0.000 0.836 288 N CB 0.248 38.756 38.487 0.034 0.000 1.040 288 N HN 0.733 nan 8.380 nan 0.000 0.494 289 R N 0.325 120.827 120.500 0.004 0.000 2.637 289 R HA 0.472 3.588 4.340 -2.040 0.000 0.291 289 R C -0.959 175.229 176.300 -0.186 0.000 0.963 289 R CA -0.751 55.268 56.100 -0.135 0.000 0.901 289 R CB 2.583 32.753 30.300 -0.216 0.000 1.160 289 R HN 0.087 nan 8.270 nan 0.000 0.457 290 L N 3.501 124.550 121.223 -0.290 0.000 2.329 290 L HA 0.585 3.701 4.340 -2.040 0.000 0.279 290 L C -1.514 175.171 176.870 -0.310 0.000 1.014 290 L CA -0.625 54.134 54.840 -0.136 0.000 0.814 290 L CB 0.931 42.984 42.059 -0.009 0.000 1.257 290 L HN 0.536 nan 8.230 nan 0.000 0.424 291 F N 4.251 124.309 119.950 0.180 0.000 2.551 291 F HA 0.624 3.927 4.527 -2.041 0.000 0.316 291 F C -0.531 175.449 175.800 0.301 0.000 1.089 291 F CA -0.559 57.541 58.000 0.166 0.000 0.915 291 F CB 1.812 40.874 39.000 0.103 0.000 1.186 291 F HN 0.414 nan 8.300 nan 0.000 0.456 292 Y N -0.159 120.326 120.300 0.309 0.000 2.677 292 Y HA 0.794 4.119 4.550 -2.041 0.000 0.334 292 Y C -2.112 173.939 175.900 0.252 0.000 1.196 292 Y CA -1.945 56.321 58.100 0.276 0.000 1.059 292 Y CB 1.057 39.705 38.460 0.314 0.000 1.315 292 Y HN 0.453 nan 8.280 nan 0.000 0.455 293 I N 3.067 123.889 120.570 0.421 0.000 2.465 293 I HA 0.460 3.406 4.170 -2.040 0.000 0.291 293 I C -0.986 175.434 176.117 0.506 0.000 1.014 293 I CA -0.840 60.666 61.300 0.343 0.000 1.093 293 I CB 2.162 40.325 38.000 0.272 0.000 1.267 293 I HN 0.802 nan 8.210 nan 0.000 0.431 294 Q N 5.188 125.201 119.800 0.355 0.000 2.484 294 Q HA 0.929 4.045 4.340 -2.040 0.000 0.285 294 Q C -1.602 174.431 176.000 0.056 0.000 1.097 294 Q CA -1.160 54.767 55.803 0.207 0.000 0.802 294 Q CB 2.940 31.774 28.738 0.161 0.000 1.444 294 Q HN 0.655 nan 8.270 nan 0.000 0.429 295 A N 0.896 123.639 122.820 -0.127 0.000 2.414 295 A HA 0.693 3.788 4.320 -2.040 0.000 0.306 295 A C -1.437 176.027 177.584 -0.200 0.000 1.054 295 A CA -0.756 51.184 52.037 -0.162 0.000 0.724 295 A CB 2.274 21.163 19.000 -0.185 0.000 1.267 295 A HN 0.616 nan 8.150 nan 0.000 0.418 296 V N 3.206 123.028 119.914 -0.153 0.000 2.487 296 V HA 0.396 3.292 4.120 -2.040 0.000 0.298 296 V C -0.294 175.805 176.094 0.008 0.000 1.028 296 V CA -0.552 61.717 62.300 -0.053 0.000 0.860 296 V CB 1.348 33.175 31.823 0.005 0.000 0.991 296 V HN 0.988 nan 8.190 nan 0.000 0.427 297 H N 7.368 126.384 119.070 -0.090 0.000 3.067 297 H HA 0.182 3.513 4.556 -2.041 0.000 0.265 297 H C 1.047 176.329 175.328 -0.076 0.000 1.234 297 H CA -0.419 55.565 56.048 -0.106 0.000 1.452 297 H CB 1.146 30.845 29.762 -0.105 0.000 1.527 297 H HN 0.905 nan 8.280 nan 0.000 0.486 298 Q N 3.741 123.420 119.800 -0.201 0.000 2.364 298 Q HA -0.182 2.934 4.340 -2.040 0.000 0.209 298 Q C 0.574 176.403 176.000 -0.285 0.000 0.977 298 Q CA 1.266 56.957 55.803 -0.186 0.000 0.885 298 Q CB -0.130 28.481 28.738 -0.211 0.000 0.941 298 Q HN 0.759 nan 8.270 nan 0.000 0.464 299 E N 0.748 120.609 120.200 -0.566 0.000 2.358 299 E HA -0.038 3.088 4.350 -2.040 0.000 0.195 299 E C 1.179 177.507 176.600 -0.453 0.000 1.010 299 E CA 1.125 57.228 56.400 -0.494 0.000 0.856 299 E CB 0.289 29.709 29.700 -0.467 0.000 0.795 299 E HN 0.637 nan 8.360 nan 0.000 0.504 300 S N -0.298 115.093 115.700 -0.515 0.000 2.661 300 S HA -0.056 3.190 4.470 -2.040 0.000 0.275 300 S C 1.314 175.963 174.600 0.082 0.000 1.075 300 S CA 0.025 58.129 58.200 -0.159 0.000 1.251 300 S CB 0.065 63.159 63.200 -0.178 0.000 1.167 300 S HN 0.187 nan 8.310 nan 0.000 0.648 301 D N 3.173 123.591 120.400 0.029 0.000 2.221 301 D HA -0.134 3.282 4.640 -2.040 0.000 0.204 301 D C 1.810 178.202 176.300 0.152 0.000 0.982 301 D CA 1.718 55.801 54.000 0.139 0.000 0.857 301 D CB -0.722 40.139 40.800 0.102 0.000 0.934 301 D HN 0.651 nan 8.370 nan 0.000 0.475 302 V N -0.875 119.106 119.914 0.111 0.000 3.541 302 V HA 0.054 2.949 4.120 -2.040 0.000 0.267 302 V C 2.434 178.596 176.094 0.114 0.000 1.213 302 V CA 0.514 62.881 62.300 0.113 0.000 1.149 302 V CB -0.991 30.885 31.823 0.088 0.000 0.822 302 V HN 0.224 nan 8.190 nan 0.000 0.462 303 I N 0.267 120.919 120.570 0.138 0.000 2.252 303 I HA 0.058 3.004 4.170 -2.040 0.000 0.245 303 I C 0.173 176.325 176.117 0.058 0.000 1.102 303 I CA 1.592 62.956 61.300 0.106 0.000 1.385 303 I CB -2.151 35.947 38.000 0.162 0.000 1.064 303 I HN 0.248 nan 8.210 nan 0.000 0.414 304 P HA -0.119 nan 4.420 nan 0.000 0.221 304 P C 1.184 178.538 177.300 0.090 0.000 1.150 304 P CA 1.411 64.509 63.100 -0.003 0.000 0.800 304 P CB -0.096 31.578 31.700 -0.042 0.000 0.787 305 E N 0.194 120.481 120.200 0.146 0.000 2.106 305 E HA -0.124 3.002 4.350 -2.040 0.000 0.192 305 E C 1.909 178.646 176.600 0.227 0.000 0.984 305 E CA 0.654 57.223 56.400 0.282 0.000 0.806 305 E CB -0.845 29.023 29.700 0.281 0.000 0.750 305 E HN 0.406 nan 8.360 nan 0.000 0.458 306 N N 0.788 119.544 118.700 0.094 0.000 2.120 306 N HA -0.118 3.398 4.740 -2.040 0.000 0.188 306 N C 1.830 177.321 175.510 -0.031 0.000 1.024 306 N CA 0.857 53.904 53.050 -0.005 0.000 0.852 306 N CB 0.002 38.486 38.487 -0.006 0.000 1.003 306 N HN 0.132 nan 8.380 nan 0.000 0.424 307 I N 1.832 122.409 120.570 0.011 0.000 2.315 307 I HA -0.183 2.762 4.170 -2.040 0.000 0.248 307 I C 1.564 177.707 176.117 0.043 0.000 1.117 307 I CA 1.287 62.592 61.300 0.008 0.000 1.404 307 I CB -1.083 36.918 38.000 0.001 0.000 1.071 307 I HN 0.038 nan 8.210 nan 0.000 0.419 308 D N 1.061 121.535 120.400 0.123 0.000 2.183 308 D HA -0.038 3.378 4.640 -2.040 0.000 0.203 308 D C 2.280 178.655 176.300 0.126 0.000 0.969 308 D CA 1.233 55.396 54.000 0.272 0.000 0.842 308 D CB 0.096 41.177 40.800 0.468 0.000 0.957 308 D HN 0.268 nan 8.370 nan 0.000 0.484 309 A N 0.936 123.587 122.820 -0.281 0.000 1.933 309 A HA -0.144 2.952 4.320 -2.040 0.000 0.218 309 A C 2.333 179.674 177.584 -0.405 0.000 1.175 309 A CA 0.836 52.347 52.037 -0.876 0.000 0.628 309 A CB -0.655 17.749 19.000 -0.994 0.000 0.814 309 A HN 0.179 nan 8.150 nan 0.000 0.444 310 I N -0.826 119.641 120.570 -0.172 0.000 2.179 310 I HA -0.275 2.671 4.170 -2.040 0.000 0.242 310 I C 2.749 178.929 176.117 0.105 0.000 1.088 310 I CA 1.321 62.623 61.300 0.004 0.000 1.357 310 I CB -0.381 37.648 38.000 0.048 0.000 1.051 310 I HN 0.286 nan 8.210 nan 0.000 0.409 311 R N 0.844 121.395 120.500 0.085 0.000 2.081 311 R HA -0.143 2.973 4.340 -2.040 0.000 0.235 311 R C 2.412 178.772 176.300 0.099 0.000 1.131 311 R CA 1.568 57.757 56.100 0.148 0.000 0.960 311 R CB -0.554 29.872 30.300 0.210 0.000 0.856 311 R HN 0.392 nan 8.270 nan 0.000 0.436 312 A N 1.239 123.996 122.820 -0.104 0.000 1.873 312 A HA -0.131 2.965 4.320 -2.040 0.000 0.215 312 A C 2.216 179.645 177.584 -0.258 0.000 1.186 312 A CA 1.224 53.041 52.037 -0.367 0.000 0.616 312 A CB -0.399 18.090 19.000 -0.852 0.000 0.823 312 A HN 0.168 nan 8.150 nan 0.000 0.442 313 M N -1.998 117.415 119.600 -0.310 0.000 2.279 313 M HA -0.063 3.193 4.480 -2.040 0.000 0.264 313 M C 0.740 176.723 176.300 -0.529 0.000 1.062 313 M CA 1.308 56.344 55.300 -0.440 0.000 1.099 313 M CB -0.167 32.097 32.600 -0.561 0.000 1.394 313 M HN 0.414 nan 8.290 nan 0.000 0.426 314 F N -0.033 119.848 119.950 -0.115 0.000 2.639 314 F HA 0.168 3.470 4.527 -2.041 0.000 0.302 314 F C 0.306 176.078 175.800 -0.046 0.000 1.097 314 F CA -0.383 57.569 58.000 -0.079 0.000 1.294 314 F CB -0.200 38.757 39.000 -0.072 0.000 1.027 314 F HN 0.073 nan 8.300 nan 0.000 0.550 315 E N 0.237 120.478 120.200 0.068 0.000 2.199 315 E HA -0.250 2.876 4.350 -2.040 0.000 0.208 315 E C 0.856 177.521 176.600 0.109 0.000 1.310 315 E CA -0.167 56.278 56.400 0.074 0.000 0.709 315 E CB -1.199 28.525 29.700 0.040 0.000 1.127 315 E HN 0.267 nan 8.360 nan 0.000 0.354 316 L N -0.883 120.421 121.223 0.134 0.000 2.341 316 L HA 0.219 3.335 4.340 -2.040 0.000 0.214 316 L C 0.969 177.896 176.870 0.096 0.000 1.115 316 L CA 1.708 56.610 54.840 0.104 0.000 0.820 316 L CB -0.016 42.099 42.059 0.094 0.000 0.944 316 L HN 0.420 nan 8.230 nan 0.000 0.452 317 A N -2.482 120.420 122.820 0.136 0.000 2.586 317 A HA 0.505 3.601 4.320 -2.040 0.000 0.290 317 A C -1.284 176.381 177.584 0.135 0.000 1.086 317 A CA -0.836 51.265 52.037 0.107 0.000 0.665 317 A CB 0.593 19.636 19.000 0.073 0.000 1.279 317 A HN -0.060 nan 8.150 nan 0.000 0.423 318 D N 0.678 121.106 120.400 0.047 0.000 2.358 318 D HA 0.177 3.592 4.640 -2.040 0.000 0.244 318 D C 1.154 177.253 176.300 -0.336 0.000 1.163 318 D CA -0.222 53.773 54.000 -0.007 0.000 0.945 318 D CB 1.293 42.102 40.800 0.016 0.000 1.152 318 D HN 0.662 nan 8.370 nan 0.000 0.451 319 K N 0.918 120.936 120.400 -0.637 0.000 2.001 319 K HA -0.226 2.870 4.320 -2.040 0.000 0.223 319 K C 1.872 177.894 176.600 -0.964 0.000 1.055 319 K CA 1.846 57.315 56.287 -1.364 0.000 0.965 319 K CB -0.230 31.727 32.500 -0.905 0.000 0.730 319 K HN 0.501 nan 8.250 nan 0.000 0.449 320 W N 1.308 122.436 121.300 -0.287 0.000 2.465 320 W HA -0.093 3.343 4.660 -2.040 0.000 0.268 320 W C 1.965 178.405 176.519 -0.132 0.000 1.242 320 W CA 0.407 57.649 57.345 -0.171 0.000 1.248 320 W CB 0.032 29.431 29.460 -0.103 0.000 1.118 320 W HN 0.286 nan 8.180 nan 0.000 0.587 321 D N -0.706 119.702 120.400 0.012 0.000 2.123 321 D HA -0.154 3.262 4.640 -2.040 0.000 0.200 321 D C 2.204 178.488 176.300 -0.026 0.000 0.976 321 D CA 1.607 55.616 54.000 0.015 0.000 0.831 321 D CB -0.730 40.077 40.800 0.012 0.000 0.974 321 D HN 0.034 nan 8.370 nan 0.000 0.469 322 S N 0.088 115.720 115.700 -0.114 0.000 2.355 322 S HA -0.069 3.177 4.470 -2.040 0.000 0.222 322 S C 2.181 176.752 174.600 -0.050 0.000 1.031 322 S CA 0.476 58.640 58.200 -0.060 0.000 0.993 322 S CB -0.217 62.966 63.200 -0.028 0.000 0.859 322 S HN 0.140 nan 8.310 nan 0.000 0.453 323 I N 1.428 121.919 120.570 -0.131 0.000 2.163 323 I HA -0.221 2.725 4.170 -2.040 0.000 0.243 323 I C 2.676 178.811 176.117 0.030 0.000 1.085 323 I CA 1.686 62.945 61.300 -0.068 0.000 1.347 323 I CB -0.413 37.486 38.000 -0.168 0.000 1.044 323 I HN 0.379 nan 8.210 nan 0.000 0.408 324 K N 1.477 121.920 120.400 0.072 0.000 2.032 324 K HA -0.276 2.820 4.320 -2.040 0.000 0.209 324 K C 2.250 178.875 176.600 0.042 0.000 1.048 324 K CA 1.831 58.166 56.287 0.080 0.000 0.927 324 K CB -0.094 32.460 32.500 0.090 0.000 0.712 324 K HN 0.124 nan 8.250 nan 0.000 0.441 325 K N -0.169 120.247 120.400 0.026 0.000 2.002 325 K HA -0.128 2.968 4.320 -2.040 0.000 0.209 325 K C 1.922 178.525 176.600 0.005 0.000 1.048 325 K CA 2.080 58.376 56.287 0.015 0.000 0.930 325 K CB -0.184 32.323 32.500 0.011 0.000 0.714 325 K HN 0.151 nan 8.250 nan 0.000 0.438 326 T N 1.535 116.091 114.554 0.002 0.000 2.684 326 T HA -0.128 2.998 4.350 -2.040 0.000 0.267 326 T C 1.567 176.251 174.700 -0.027 0.000 1.036 326 T CA 1.651 63.741 62.100 -0.016 0.000 1.148 326 T CB -0.454 68.410 68.868 -0.006 0.000 0.863 326 T HN 0.311 nan 8.240 nan 0.000 0.436 327 N N 1.059 119.760 118.700 0.000 0.000 2.061 327 N HA -0.091 3.425 4.740 -2.040 0.000 0.193 327 N C 1.828 177.350 175.510 0.019 0.000 1.030 327 N CA 0.930 53.989 53.050 0.014 0.000 0.856 327 N CB -0.293 38.225 38.487 0.052 0.000 1.023 327 N HN 0.176 nan 8.380 nan 0.000 0.424 328 K N 1.154 121.568 120.400 0.022 0.000 2.026 328 K HA -0.051 3.045 4.320 -2.040 0.000 0.208 328 K C 2.038 178.649 176.600 0.019 0.000 1.048 328 K CA 1.287 57.589 56.287 0.026 0.000 0.929 328 K CB -0.513 32.000 32.500 0.022 0.000 0.713 328 K HN 0.351 nan 8.250 nan 0.000 0.439 329 S N 0.294 115.992 115.700 -0.003 0.000 2.419 329 S HA -0.105 3.141 4.470 -2.040 0.000 0.233 329 S C 1.860 176.457 174.600 -0.004 0.000 1.016 329 S CA 0.949 59.138 58.200 -0.018 0.000 0.974 329 S CB -0.260 62.909 63.200 -0.051 0.000 0.786 329 S HN 0.325 nan 8.310 nan 0.000 0.492 330 L N 0.528 121.740 121.223 -0.018 0.000 2.693 330 L HA 0.421 3.536 4.340 -2.040 0.000 0.235 330 L C 1.603 178.552 176.870 0.130 0.000 1.127 330 L CA 0.190 55.030 54.840 -0.000 0.000 0.914 330 L CB -0.162 41.698 42.059 -0.332 0.000 1.193 330 L HN 0.534 nan 8.230 nan 0.000 0.502 331 G N 1.341 110.205 108.800 0.106 0.000 2.147 331 G HA2 -0.286 2.450 3.960 -2.040 0.000 0.244 331 G HA3 -0.286 2.450 3.960 -2.040 0.000 0.244 331 G C 0.147 175.137 174.900 0.150 0.000 1.005 331 G CA -0.169 45.009 45.100 0.130 0.000 0.713 331 G HN 0.301 nan 8.290 nan 0.000 0.515 332 I N 1.028 121.678 120.570 0.133 0.000 2.396 332 I HA 0.203 3.149 4.170 -2.040 0.000 0.289 332 I C 1.960 178.140 176.117 0.106 0.000 1.056 332 I CA -0.714 60.676 61.300 0.150 0.000 1.365 332 I CB 0.802 38.879 38.000 0.129 0.000 1.407 332 I HN 0.032 nan 8.210 nan 0.000 0.509 333 L N 5.839 127.123 121.223 0.102 0.000 2.007 333 L HA -0.052 3.064 4.340 -2.040 0.000 0.205 333 L C 1.484 178.388 176.870 0.058 0.000 1.073 333 L CA 1.345 56.227 54.840 0.070 0.000 0.744 333 L CB -0.512 41.585 42.059 0.062 0.000 0.898 333 L HN 0.633 nan 8.230 nan 0.000 0.435 334 K N 0.000 120.433 120.400 0.055 0.000 2.780 334 K HA 0.000 3.096 4.320 -2.040 0.000 0.191 334 K CA 0.000 56.316 56.287 0.049 0.000 0.838 334 K CB 0.000 32.512 32.500 0.020 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543