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_C 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 -0.180 0.000 0.988 2 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 2 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 3 V N 3.388 123.152 119.914 -0.250 0.000 2.521 3 V HA 0.045 4.165 4.120 -0.001 0.000 0.286 3 V C 0.330 176.259 176.094 -0.275 0.000 1.034 3 V CA -0.022 62.037 62.300 -0.401 0.000 1.045 3 V CB 0.404 31.867 31.823 -0.599 0.000 0.974 3 V HN 0.434 nan 8.190 nan 0.000 0.480 4 K N 4.877 125.122 120.400 -0.257 0.000 2.310 4 K HA 0.373 4.693 4.320 -0.001 0.000 0.290 4 K C -0.633 175.876 176.600 -0.151 0.000 1.077 4 K CA -0.111 56.078 56.287 -0.163 0.000 0.922 4 K CB 1.155 33.578 32.500 -0.128 0.000 1.057 4 K HN 0.415 nan 8.250 nan 0.000 0.479 5 V N 1.531 121.372 119.914 -0.120 0.000 2.513 5 V HA 0.640 4.760 4.120 -0.001 0.000 0.299 5 V C 0.547 176.584 176.094 -0.094 0.000 1.035 5 V CA -0.905 61.334 62.300 -0.102 0.000 0.889 5 V CB 2.015 33.788 31.823 -0.084 0.000 0.988 5 V HN 0.871 nan 8.190 nan 0.000 0.440 6 G N 1.684 110.416 108.800 -0.113 0.000 2.571 6 G HA2 0.620 4.580 3.960 -0.001 0.000 0.304 6 G HA3 0.620 4.580 3.960 -0.001 0.000 0.304 6 G C -1.717 173.118 174.900 -0.109 0.000 1.314 6 G CA -0.672 44.354 45.100 -0.123 0.000 0.975 6 G HN 0.717 nan 8.290 nan 0.000 0.485 7 V N 1.621 121.498 119.914 -0.062 0.000 2.407 7 V HA 0.577 4.697 4.120 -0.001 0.000 0.291 7 V C -0.979 175.118 176.094 0.005 0.000 1.018 7 V CA -1.113 61.171 62.300 -0.026 0.000 0.842 7 V CB 1.502 33.352 31.823 0.044 0.000 0.996 7 V HN 0.681 nan 8.190 nan 0.000 0.426 8 N N 5.278 123.976 118.700 -0.002 0.000 2.437 8 N HA 0.653 5.392 4.740 -0.001 0.000 0.243 8 N C -0.019 175.539 175.510 0.079 0.000 1.041 8 N CA 0.988 54.074 53.050 0.060 0.000 0.940 8 N CB 1.043 39.599 38.487 0.116 0.000 1.133 8 N HN 1.359 nan 8.380 nan 0.000 0.506 9 G N 3.316 112.175 108.800 0.098 0.000 2.698 9 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.360 9 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.360 9 G C -0.949 174.018 174.900 0.112 0.000 1.005 9 G CA -0.770 44.383 45.100 0.087 0.000 1.293 9 G HN 0.569 nan 8.290 nan 0.000 0.590 10 Y N 2.438 122.729 120.300 -0.015 0.000 2.971 10 Y HA 0.474 5.024 4.550 -0.000 0.000 0.384 10 Y C 1.163 177.031 175.900 -0.053 0.000 1.166 10 Y CA 0.427 58.515 58.100 -0.020 0.000 1.973 10 Y CB -0.256 38.205 38.460 0.002 0.000 2.082 10 Y HN 0.631 nan 8.280 nan 0.000 0.420 11 G N -0.037 108.681 108.800 -0.136 0.000 2.736 11 G HA2 0.099 4.059 3.960 -0.001 0.000 0.229 11 G HA3 0.099 4.059 3.960 -0.001 0.000 0.229 11 G C 0.915 175.649 174.900 -0.278 0.000 1.380 11 G CA 0.070 45.061 45.100 -0.181 0.000 1.040 11 G HN 0.230 nan 8.290 nan 0.000 0.568 12 T N 0.596 115.019 114.554 -0.219 0.000 2.624 12 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 12 T C 2.285 176.802 174.700 -0.305 0.000 1.041 12 T CA 1.537 63.479 62.100 -0.262 0.000 1.159 12 T CB -0.179 68.588 68.868 -0.169 0.000 0.863 12 T HN 0.190 nan 8.240 nan 0.000 0.434 13 I N 0.932 121.381 120.570 -0.202 0.000 2.400 13 I HA 0.090 4.259 4.170 -0.001 0.000 0.248 13 I C 2.941 178.959 176.117 -0.165 0.000 1.109 13 I CA 0.982 62.184 61.300 -0.162 0.000 1.425 13 I CB -1.970 35.983 38.000 -0.078 0.000 1.094 13 I HN 0.314 nan 8.210 nan 0.000 0.425 14 G N 2.656 111.368 108.800 -0.148 0.000 2.491 14 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 14 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 14 G C 1.624 176.421 174.900 -0.171 0.000 1.180 14 G CA 1.315 46.353 45.100 -0.103 0.000 0.774 14 G HN 0.559 nan 8.290 nan 0.000 0.562 15 K N 0.033 120.136 120.400 -0.494 0.000 2.217 15 K HA 0.090 4.410 4.320 -0.001 0.000 0.202 15 K C 2.379 178.792 176.600 -0.311 0.000 1.051 15 K CA 0.732 56.602 56.287 -0.694 0.000 0.952 15 K CB -0.144 31.606 32.500 -1.251 0.000 0.736 15 K HN 0.212 nan 8.250 nan 0.000 0.453 16 R N 0.767 121.011 120.500 -0.427 0.000 2.127 16 R HA 0.049 4.389 4.340 -0.001 0.000 0.217 16 R C 2.159 178.503 176.300 0.073 0.000 1.074 16 R CA 0.718 56.641 56.100 -0.295 0.000 0.991 16 R CB -0.086 29.977 30.300 -0.394 0.000 0.895 16 R HN 0.004 nan 8.270 nan 0.000 0.450 17 V N 0.889 120.815 119.914 0.020 0.000 2.591 17 V HA -0.124 3.996 4.120 -0.001 0.000 0.249 17 V C 2.341 178.502 176.094 0.111 0.000 1.053 17 V CA 1.708 64.048 62.300 0.066 0.000 1.068 17 V CB -0.286 31.548 31.823 0.018 0.000 0.689 17 V HN 0.338 nan 8.190 nan 0.000 0.462 18 A N -0.371 122.540 122.820 0.152 0.000 1.877 18 A HA -0.284 4.036 4.320 -0.001 0.000 0.216 18 A C 2.165 179.894 177.584 0.242 0.000 1.186 18 A CA 2.188 54.352 52.037 0.212 0.000 0.620 18 A CB -0.806 18.418 19.000 0.374 0.000 0.822 18 A HN 0.664 nan 8.150 nan 0.000 0.443 19 Y N 0.640 121.075 120.300 0.226 0.000 2.181 19 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 19 Y C 2.580 178.587 175.900 0.178 0.000 1.146 19 Y CA 1.365 59.625 58.100 0.266 0.000 1.164 19 Y CB -0.531 38.213 38.460 0.473 0.000 0.982 19 Y HN 0.304 nan 8.280 nan 0.000 0.515 20 A N -0.135 122.799 122.820 0.189 0.000 1.908 20 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 20 A C 2.328 179.870 177.584 -0.071 0.000 1.181 20 A CA 2.206 54.258 52.037 0.025 0.000 0.627 20 A CB -1.420 17.635 19.000 0.091 0.000 0.818 20 A HN 0.378 nan 8.150 nan 0.000 0.445 21 V N -0.379 119.523 119.914 -0.020 0.000 2.332 21 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 21 V C 2.676 178.727 176.094 -0.071 0.000 1.055 21 V CA 2.470 64.748 62.300 -0.037 0.000 1.038 21 V CB -1.254 30.562 31.823 -0.012 0.000 0.651 21 V HN 0.603 nan 8.190 nan 0.000 0.450 22 T N -0.503 113.996 114.554 -0.092 0.000 2.897 22 T HA -0.152 4.198 4.350 -0.001 0.000 0.271 22 T C 1.693 176.292 174.700 -0.168 0.000 1.084 22 T CA 1.028 63.058 62.100 -0.118 0.000 1.123 22 T CB -0.191 68.606 68.868 -0.119 0.000 0.865 22 T HN 0.375 nan 8.240 nan 0.000 0.496 23 K N 0.853 121.116 120.400 -0.229 0.000 2.393 23 K HA 0.167 4.486 4.320 -0.001 0.000 0.193 23 K C 0.461 177.000 176.600 -0.102 0.000 1.026 23 K CA 0.252 56.425 56.287 -0.190 0.000 1.064 23 K CB 0.280 32.634 32.500 -0.244 0.000 0.833 23 K HN 0.356 nan 8.250 nan 0.000 0.521 24 Q N 1.454 121.203 119.800 -0.085 0.000 2.256 24 Q HA 0.028 4.368 4.340 -0.001 0.000 0.254 24 Q C 0.548 176.518 176.000 -0.050 0.000 0.916 24 Q CA 0.001 55.770 55.803 -0.057 0.000 0.932 24 Q CB 1.269 29.977 28.738 -0.050 0.000 1.207 24 Q HN 0.173 nan 8.270 nan 0.000 0.426 25 D N 0.402 120.779 120.400 -0.038 0.000 2.355 25 D HA -0.110 4.530 4.640 -0.001 0.000 0.218 25 D C 0.119 176.396 176.300 -0.038 0.000 1.004 25 D CA 0.362 54.341 54.000 -0.035 0.000 0.880 25 D CB 0.203 40.988 40.800 -0.025 0.000 0.911 25 D HN 0.463 nan 8.370 nan 0.000 0.528 26 D N -0.446 119.928 120.400 -0.042 0.000 2.462 26 D HA 0.167 4.807 4.640 -0.001 0.000 0.221 26 D C 0.329 176.582 176.300 -0.078 0.000 1.173 26 D CA -0.293 53.676 54.000 -0.052 0.000 0.831 26 D CB -0.043 40.734 40.800 -0.038 0.000 1.001 26 D HN 0.193 nan 8.370 nan 0.000 0.499 27 M N -0.068 119.486 119.600 -0.076 0.000 2.575 27 M HA 0.400 4.879 4.480 -0.001 0.000 0.284 27 M C -1.263 174.989 176.300 -0.079 0.000 1.253 27 M CA -0.750 54.493 55.300 -0.094 0.000 0.861 27 M CB 3.664 36.215 32.600 -0.083 0.000 1.733 27 M HN -0.120 nan 8.290 nan 0.000 0.462 28 E N 1.786 121.935 120.200 -0.085 0.000 2.290 28 E HA 0.425 4.775 4.350 -0.001 0.000 0.274 28 E C -2.050 174.517 176.600 -0.056 0.000 0.889 28 E CA -0.801 55.562 56.400 -0.063 0.000 0.760 28 E CB 2.287 31.951 29.700 -0.061 0.000 1.206 28 E HN 0.606 nan 8.360 nan 0.000 0.419 29 L N 6.808 128.012 121.223 -0.032 0.000 2.295 29 L HA 0.185 4.525 4.340 -0.001 0.000 0.288 29 L C 0.422 177.286 176.870 -0.010 0.000 1.079 29 L CA -0.015 54.814 54.840 -0.018 0.000 0.830 29 L CB 0.491 42.557 42.059 0.012 0.000 1.200 29 L HN 0.753 nan 8.230 nan 0.000 0.438 30 I N 3.576 124.129 120.570 -0.028 0.000 2.500 30 I HA 0.232 4.402 4.170 -0.001 0.000 0.252 30 I C 1.179 177.318 176.117 0.037 0.000 1.142 30 I CA 0.862 62.156 61.300 -0.011 0.000 1.451 30 I CB -1.588 36.379 38.000 -0.055 0.000 1.093 30 I HN 0.688 nan 8.210 nan 0.000 0.430 31 G N 0.850 109.647 108.800 -0.004 0.000 2.338 31 G HA2 0.497 4.456 3.960 -0.001 0.000 0.295 31 G HA3 0.497 4.456 3.960 -0.001 0.000 0.295 31 G C -1.666 173.230 174.900 -0.007 0.000 1.461 31 G CA -0.485 44.652 45.100 0.061 0.000 0.817 31 G HN 0.072 nan 8.290 nan 0.000 0.556 32 I N -1.658 118.935 120.570 0.037 0.000 2.785 32 I HA 0.918 5.088 4.170 -0.001 0.000 0.302 32 I C 0.132 176.273 176.117 0.040 0.000 1.069 32 I CA -0.962 60.338 61.300 0.000 0.000 1.045 32 I CB 2.301 40.224 38.000 -0.128 0.000 1.236 32 I HN 0.766 nan 8.210 nan 0.000 0.429 33 T N 1.163 115.753 114.554 0.059 0.000 2.895 33 T HA 0.731 5.081 4.350 -0.001 0.000 0.283 33 T C -0.376 174.380 174.700 0.093 0.000 1.014 33 T CA -0.784 61.370 62.100 0.091 0.000 1.037 33 T CB 1.420 70.349 68.868 0.103 0.000 1.006 33 T HN 0.659 nan 8.240 nan 0.000 0.468 34 K N 1.670 122.129 120.400 0.098 0.000 2.464 34 K HA 0.383 4.703 4.320 -0.001 0.000 0.253 34 K C 1.007 177.676 176.600 0.115 0.000 0.933 34 K CA -0.571 55.773 56.287 0.095 0.000 0.801 34 K CB 2.045 34.602 32.500 0.095 0.000 1.271 34 K HN 0.918 nan 8.250 nan 0.000 0.430 35 T N -1.429 113.050 114.554 -0.126 0.000 3.067 35 T HA 0.055 4.405 4.350 -0.001 0.000 0.261 35 T C 0.393 174.784 174.700 -0.516 0.000 1.110 35 T CA 0.632 62.422 62.100 -0.516 0.000 1.113 35 T CB -0.058 68.278 68.868 -0.887 0.000 0.917 35 T HN 0.623 nan 8.240 nan 0.000 0.499 36 K N 0.256 120.389 120.400 -0.446 0.000 2.575 36 K HA 0.428 4.747 4.320 -0.001 0.000 0.279 36 K C -3.294 172.807 176.600 -0.831 0.000 0.969 36 K CA -2.136 53.699 56.287 -0.753 0.000 0.868 36 K CB 1.328 33.545 32.500 -0.472 0.000 1.457 36 K HN -0.301 nan 8.250 nan 0.000 0.426 37 P HA 0.026 nan 4.420 nan 0.000 0.228 37 P C -1.100 176.024 177.300 -0.292 0.000 1.748 37 P CA 0.047 62.632 63.100 -0.858 0.000 0.909 37 P CB -0.422 30.775 31.700 -0.838 0.000 1.882 38 D N -0.092 120.190 120.400 -0.195 0.000 2.414 38 D HA -0.052 4.587 4.640 -0.001 0.000 0.259 38 D C 1.281 177.718 176.300 0.227 0.000 1.269 38 D CA -0.751 53.261 54.000 0.022 0.000 1.028 38 D CB -0.274 40.458 40.800 -0.113 0.000 1.093 38 D HN 0.141 nan 8.370 nan 0.000 0.545 39 F N -1.257 118.840 119.950 0.245 0.000 2.307 39 F HA -0.004 4.523 4.527 -0.000 0.000 0.301 39 F C 1.523 177.500 175.800 0.296 0.000 1.076 39 F CA 0.951 59.120 58.000 0.283 0.000 1.383 39 F CB -0.650 38.435 39.000 0.141 0.000 1.055 39 F HN 0.272 nan 8.300 nan 0.000 0.526 40 E N 0.967 120.946 120.200 -0.369 0.000 2.158 40 E HA -0.011 4.338 4.350 -0.001 0.000 0.191 40 E C 2.466 179.167 176.600 0.169 0.000 0.982 40 E CA 0.742 57.083 56.400 -0.098 0.000 0.823 40 E CB -0.240 29.301 29.700 -0.265 0.000 0.766 40 E HN 0.548 nan 8.360 nan 0.000 0.468 41 A N 0.818 123.668 122.820 0.050 0.000 1.873 41 A HA -0.165 4.155 4.320 -0.001 0.000 0.215 41 A C 1.807 179.512 177.584 0.202 0.000 1.186 41 A CA 1.061 53.085 52.037 -0.022 0.000 0.616 41 A CB -0.772 18.002 19.000 -0.376 0.000 0.823 41 A HN 0.217 nan 8.150 nan 0.000 0.442 42 Y N -0.313 120.192 120.300 0.342 0.000 2.274 42 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 42 Y C 2.586 178.652 175.900 0.278 0.000 1.145 42 Y CA 1.812 60.164 58.100 0.420 0.000 1.203 42 Y CB -0.239 38.431 38.460 0.349 0.000 0.984 42 Y HN 0.325 nan 8.280 nan 0.000 0.533 43 R N 0.910 121.661 120.500 0.419 0.000 2.066 43 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 43 R C 2.276 178.738 176.300 0.271 0.000 1.131 43 R CA 1.642 57.950 56.100 0.347 0.000 0.955 43 R CB -1.066 29.476 30.300 0.403 0.000 0.851 43 R HN 0.214 nan 8.270 nan 0.000 0.432 44 A N 0.687 123.635 122.820 0.213 0.000 1.908 44 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 44 A C 2.146 179.765 177.584 0.059 0.000 1.181 44 A CA 2.053 54.106 52.037 0.027 0.000 0.627 44 A CB -0.600 18.166 19.000 -0.389 0.000 0.818 44 A HN 0.430 nan 8.150 nan 0.000 0.445 45 K N 0.064 120.532 120.400 0.114 0.000 2.057 45 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 45 K C 2.010 178.650 176.600 0.066 0.000 1.050 45 K CA 1.771 58.096 56.287 0.064 0.000 0.935 45 K CB -0.231 32.281 32.500 0.019 0.000 0.715 45 K HN 0.594 nan 8.250 nan 0.000 0.439 46 E N 0.363 120.638 120.200 0.125 0.000 2.110 46 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 46 E C 1.606 178.261 176.600 0.092 0.000 0.988 46 E CA 1.150 57.617 56.400 0.111 0.000 0.804 46 E CB -0.063 29.727 29.700 0.149 0.000 0.745 46 E HN 0.390 nan 8.360 nan 0.000 0.458 47 L N -0.383 120.908 121.223 0.113 0.000 2.622 47 L HA 0.090 4.430 4.340 -0.001 0.000 0.233 47 L C 1.442 178.357 176.870 0.076 0.000 1.156 47 L CA 0.528 55.434 54.840 0.110 0.000 0.866 47 L CB -0.097 42.059 42.059 0.163 0.000 0.980 47 L HN 0.451 nan 8.230 nan 0.000 0.448 48 G N 0.766 109.598 108.800 0.052 0.000 2.137 48 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.237 48 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.237 48 G C 0.144 175.057 174.900 0.023 0.000 1.002 48 G CA -0.333 44.784 45.100 0.027 0.000 0.702 48 G HN 0.297 nan 8.290 nan 0.000 0.515 49 I N 2.694 123.279 120.570 0.025 0.000 2.312 49 I HA 0.245 4.415 4.170 -0.001 0.000 0.291 49 I C -1.523 174.593 176.117 -0.002 0.000 1.031 49 I CA -2.232 59.076 61.300 0.013 0.000 1.293 49 I CB 1.116 39.111 38.000 -0.009 0.000 1.403 49 I HN -0.074 nan 8.210 nan 0.000 0.484 50 P HA -0.002 nan 4.420 nan 0.000 0.263 50 P C -0.501 176.825 177.300 0.043 0.000 1.195 50 P CA 0.098 63.201 63.100 0.005 0.000 0.762 50 P CB 0.752 32.494 31.700 0.069 0.000 0.799 51 V N 5.974 125.857 119.914 -0.052 0.000 2.370 51 V HA 0.250 4.370 4.120 -0.001 0.000 0.279 51 V C -0.057 175.956 176.094 -0.136 0.000 1.029 51 V CA -0.358 61.928 62.300 -0.022 0.000 0.870 51 V CB 0.099 31.948 31.823 0.043 0.000 0.984 51 V HN 0.409 nan 8.190 nan 0.000 0.451 52 Y N 2.270 122.486 120.300 -0.141 0.000 2.409 52 Y HA 0.669 5.218 4.550 -0.001 0.000 0.339 52 Y C 0.649 176.445 175.900 -0.172 0.000 1.033 52 Y CA -0.807 57.205 58.100 -0.146 0.000 1.094 52 Y CB 1.692 40.111 38.460 -0.067 0.000 1.210 52 Y HN 0.691 nan 8.280 nan 0.000 0.456 53 A N 1.687 124.461 122.820 -0.076 0.000 2.450 53 A HA 0.460 4.780 4.320 -0.001 0.000 0.255 53 A C 1.239 178.951 177.584 0.214 0.000 1.096 53 A CA 0.208 52.258 52.037 0.022 0.000 0.778 53 A CB 0.115 19.134 19.000 0.032 0.000 1.031 53 A HN 1.052 nan 8.150 nan 0.000 0.494 54 A N 2.280 125.286 122.820 0.309 0.000 2.032 54 A HA 0.178 4.498 4.320 -0.001 0.000 0.221 54 A C 1.384 179.157 177.584 0.315 0.000 1.165 54 A CA 2.081 54.307 52.037 0.315 0.000 0.645 54 A CB -0.271 18.930 19.000 0.336 0.000 0.807 54 A HN 1.405 nan 8.150 nan 0.000 0.453 55 S N -2.922 112.996 115.700 0.364 0.000 2.656 55 S HA 0.358 4.828 4.470 -0.001 0.000 0.273 55 S C 0.687 175.298 174.600 0.019 0.000 1.168 55 S CA 0.204 58.443 58.200 0.064 0.000 0.817 55 S CB 0.761 63.801 63.200 -0.266 0.000 1.146 55 S HN 0.465 nan 8.310 nan 0.000 0.475 56 E N 0.910 121.071 120.200 -0.065 0.000 2.046 56 E HA -0.147 4.203 4.350 -0.001 0.000 0.190 56 E C 1.083 177.642 176.600 -0.068 0.000 0.982 56 E CA 1.391 57.771 56.400 -0.034 0.000 0.800 56 E CB -0.630 29.044 29.700 -0.043 0.000 0.756 56 E HN 0.809 nan 8.360 nan 0.000 0.449 57 E N 0.244 120.305 120.200 -0.232 0.000 2.533 57 E HA -0.094 4.255 4.350 -0.001 0.000 0.203 57 E C 0.874 177.344 176.600 -0.216 0.000 1.101 57 E CA 0.503 56.738 56.400 -0.274 0.000 0.894 57 E CB -0.434 29.025 29.700 -0.401 0.000 0.843 57 E HN 0.455 nan 8.360 nan 0.000 0.552 58 F N -0.275 119.729 119.950 0.089 0.000 2.746 58 F HA 0.268 4.795 4.527 -0.000 0.000 0.313 58 F C 1.882 177.821 175.800 0.232 0.000 1.095 58 F CA -0.693 57.382 58.000 0.125 0.000 1.224 58 F CB 0.336 39.433 39.000 0.162 0.000 1.060 58 F HN 0.023 nan 8.300 nan 0.000 0.584 59 I N 3.028 123.815 120.570 0.362 0.000 2.264 59 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 59 I C -0.468 175.821 176.117 0.286 0.000 1.111 59 I CA 1.276 62.776 61.300 0.333 0.000 1.382 59 I CB -0.941 37.155 38.000 0.160 0.000 1.060 59 I HN -0.082 nan 8.210 nan 0.000 0.418 60 P HA -0.217 nan 4.420 nan 0.000 0.215 60 P C 1.431 178.794 177.300 0.106 0.000 1.157 60 P CA 1.704 64.881 63.100 0.128 0.000 0.868 60 P CB -0.334 31.420 31.700 0.091 0.000 0.788 61 R N -1.236 119.302 120.500 0.063 0.000 2.119 61 R HA -0.163 4.177 4.340 -0.001 0.000 0.246 61 R C 2.508 178.723 176.300 -0.143 0.000 1.146 61 R CA 1.619 57.664 56.100 -0.092 0.000 0.962 61 R CB -0.984 29.168 30.300 -0.246 0.000 0.863 61 R HN 0.211 nan 8.270 nan 0.000 0.442 62 F N 1.012 120.974 119.950 0.020 0.000 2.060 62 F HA -0.136 4.391 4.527 -0.000 0.000 0.295 62 F C 2.434 178.287 175.800 0.088 0.000 1.120 62 F CA 1.420 59.438 58.000 0.031 0.000 1.205 62 F CB -0.523 38.499 39.000 0.035 0.000 0.986 62 F HN 0.008 nan 8.300 nan 0.000 0.470 63 E N 0.115 120.477 120.200 0.271 0.000 2.114 63 E HA -0.280 4.069 4.350 -0.001 0.000 0.199 63 E C 2.181 178.860 176.600 0.131 0.000 1.008 63 E CA 1.270 57.773 56.400 0.173 0.000 0.810 63 E CB -0.299 29.477 29.700 0.126 0.000 0.739 63 E HN 0.118 nan 8.360 nan 0.000 0.456 64 K N 0.885 121.346 120.400 0.103 0.000 2.211 64 K HA -0.175 4.144 4.320 -0.001 0.000 0.204 64 K C 1.214 177.866 176.600 0.087 0.000 1.047 64 K CA 1.130 57.461 56.287 0.073 0.000 0.935 64 K CB 0.176 32.703 32.500 0.044 0.000 0.728 64 K HN 0.087 nan 8.250 nan 0.000 0.452 65 E N -1.062 119.209 120.200 0.119 0.000 2.498 65 E HA 0.096 4.446 4.350 -0.001 0.000 0.203 65 E C 0.711 177.440 176.600 0.216 0.000 1.013 65 E CA 0.521 57.019 56.400 0.162 0.000 0.927 65 E CB 0.502 30.305 29.700 0.173 0.000 1.012 65 E HN 0.423 nan 8.360 nan 0.000 0.482 66 G N 2.034 110.949 108.800 0.191 0.000 2.176 66 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.252 66 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.252 66 G C -0.244 174.770 174.900 0.190 0.000 1.024 66 G CA 0.152 45.349 45.100 0.161 0.000 0.755 66 G HN 0.279 nan 8.290 nan 0.000 0.507 67 F N 1.795 121.814 119.950 0.114 0.000 2.335 67 F HA 0.535 5.062 4.527 -0.001 0.000 0.365 67 F C 0.624 176.452 175.800 0.046 0.000 1.122 67 F CA -1.380 56.672 58.000 0.087 0.000 1.151 67 F CB 0.727 39.810 39.000 0.139 0.000 1.282 67 F HN 0.256 nan 8.300 nan 0.000 0.513 68 E N 4.896 125.051 120.200 -0.076 0.000 2.324 68 E HA 0.296 4.646 4.350 -0.001 0.000 0.271 68 E C -1.139 175.404 176.600 -0.095 0.000 1.028 68 E CA -0.307 56.051 56.400 -0.071 0.000 0.890 68 E CB 1.028 30.648 29.700 -0.133 0.000 1.004 68 E HN 0.520 nan 8.360 nan 0.000 0.431 69 V N 3.848 123.685 119.914 -0.127 0.000 2.732 69 V HA 0.569 4.689 4.120 -0.001 0.000 0.310 69 V C 0.507 176.403 176.094 -0.329 0.000 1.053 69 V CA 0.174 62.309 62.300 -0.276 0.000 0.957 69 V CB 1.605 33.135 31.823 -0.488 0.000 1.018 69 V HN 0.857 nan 8.190 nan 0.000 0.452 70 A N 3.654 126.157 122.820 -0.529 0.000 2.276 70 A HA 0.691 5.011 4.320 -0.001 0.000 0.212 70 A C 1.035 178.180 177.584 -0.731 0.000 1.230 70 A CA 0.864 52.484 52.037 -0.695 0.000 0.844 70 A CB -1.191 17.200 19.000 -1.014 0.000 0.860 70 A HN 2.282 nan 8.150 nan 0.000 0.486 71 G N -1.431 107.107 108.800 -0.436 0.000 2.280 71 G HA2 0.313 4.273 3.960 -0.001 0.000 0.277 71 G HA3 0.313 4.273 3.960 -0.001 0.000 0.277 71 G C -0.066 174.860 174.900 0.043 0.000 1.288 71 G CA 0.101 45.124 45.100 -0.129 0.000 1.075 71 G HN 1.295 nan 8.290 nan 0.000 0.480 72 T N -2.125 112.546 114.554 0.196 0.000 2.905 72 T HA 0.623 4.972 4.350 -0.001 0.000 0.283 72 T C 1.455 176.287 174.700 0.220 0.000 1.031 72 T CA 0.415 62.627 62.100 0.186 0.000 1.002 72 T CB 1.580 70.510 68.868 0.103 0.000 1.200 72 T HN 1.697 nan 8.240 nan 0.000 0.560 73 L N 1.337 122.640 121.223 0.134 0.000 2.079 73 L HA -0.029 4.311 4.340 -0.001 0.000 0.210 73 L C 2.095 178.989 176.870 0.040 0.000 1.081 73 L CA 1.973 56.852 54.840 0.065 0.000 0.752 73 L CB -1.597 40.521 42.059 0.097 0.000 0.896 73 L HN 0.787 nan 8.230 nan 0.000 0.433 74 N N -0.679 118.057 118.700 0.061 0.000 2.205 74 N HA -0.197 4.542 4.740 -0.001 0.000 0.186 74 N C 1.273 176.811 175.510 0.047 0.000 1.015 74 N CA 1.315 54.394 53.050 0.049 0.000 0.862 74 N CB -0.111 38.401 38.487 0.041 0.000 0.986 74 N HN 0.511 nan 8.380 nan 0.000 0.429 75 D N 0.743 121.194 120.400 0.085 0.000 2.123 75 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 75 D C 2.035 178.357 176.300 0.038 0.000 0.976 75 D CA 0.552 54.624 54.000 0.120 0.000 0.831 75 D CB -0.256 40.694 40.800 0.249 0.000 0.974 75 D HN 0.139 nan 8.370 nan 0.000 0.469 76 L N 1.294 122.412 121.223 -0.176 0.000 2.046 76 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 76 L C 2.213 178.944 176.870 -0.232 0.000 1.077 76 L CA 1.311 55.832 54.840 -0.530 0.000 0.747 76 L CB -0.654 40.846 42.059 -0.931 0.000 0.896 76 L HN -0.022 nan 8.230 nan 0.000 0.432 77 L N -0.591 120.564 121.223 -0.113 0.000 2.261 77 L HA -0.168 4.172 4.340 -0.001 0.000 0.216 77 L C 2.395 179.251 176.870 -0.024 0.000 1.114 77 L CA 0.878 55.694 54.840 -0.040 0.000 0.777 77 L CB -0.670 41.417 42.059 0.046 0.000 0.910 77 L HN 0.352 nan 8.230 nan 0.000 0.440 78 E N 0.554 120.743 120.200 -0.018 0.000 2.285 78 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 78 E C 1.365 177.957 176.600 -0.013 0.000 0.997 78 E CA 0.810 57.209 56.400 -0.001 0.000 0.845 78 E CB 0.120 29.830 29.700 0.016 0.000 0.782 78 E HN 0.553 nan 8.360 nan 0.000 0.491 79 K N 0.605 120.984 120.400 -0.036 0.000 2.373 79 K HA 0.129 4.448 4.320 -0.001 0.000 0.202 79 K C 0.532 177.095 176.600 -0.061 0.000 1.025 79 K CA -0.038 56.227 56.287 -0.036 0.000 1.115 79 K CB 1.085 33.574 32.500 -0.019 0.000 0.858 79 K HN -0.075 nan 8.250 nan 0.000 0.525 80 V N -2.775 117.097 119.914 -0.071 0.000 3.074 80 V HA 0.376 4.496 4.120 -0.001 0.000 0.314 80 V C -0.217 175.842 176.094 -0.058 0.000 1.117 80 V CA -0.875 61.375 62.300 -0.083 0.000 1.014 80 V CB 2.111 33.867 31.823 -0.112 0.000 1.057 80 V HN -0.147 nan 8.190 nan 0.000 0.438 81 D N 0.747 121.108 120.400 -0.066 0.000 2.327 81 D HA 0.362 5.001 4.640 -0.001 0.000 0.205 81 D C 0.212 176.584 176.300 0.120 0.000 0.989 81 D CA 1.311 55.315 54.000 0.008 0.000 0.873 81 D CB 1.235 41.952 40.800 -0.138 0.000 0.955 81 D HN 0.626 nan 8.370 nan 0.000 0.515 82 I N 0.319 120.906 120.570 0.028 0.000 2.842 82 I HA 0.215 4.384 4.170 -0.001 0.000 0.297 82 I C -1.980 174.050 176.117 -0.145 0.000 1.380 82 I CA -1.060 60.230 61.300 -0.017 0.000 1.018 82 I CB 1.887 39.974 38.000 0.145 0.000 1.311 82 I HN -0.306 nan 8.210 nan 0.000 0.439 83 I N 5.745 126.145 120.570 -0.283 0.000 2.509 83 I HA 0.554 4.724 4.170 -0.001 0.000 0.293 83 I C -0.739 175.148 176.117 -0.383 0.000 1.020 83 I CA -0.909 60.184 61.300 -0.345 0.000 1.088 83 I CB 1.447 39.156 38.000 -0.485 0.000 1.267 83 I HN 0.115 nan 8.210 nan 0.000 0.430 84 V N 4.573 124.334 119.914 -0.256 0.000 2.368 84 V HA 0.215 4.335 4.120 -0.001 0.000 0.266 84 V C -0.031 175.937 176.094 -0.211 0.000 1.045 84 V CA -0.251 61.915 62.300 -0.225 0.000 0.899 84 V CB 0.770 32.521 31.823 -0.120 0.000 1.006 84 V HN 0.815 nan 8.190 nan 0.000 0.470 85 D N 4.778 125.011 120.400 -0.278 0.000 2.295 85 D HA 0.425 5.064 4.640 -0.001 0.000 0.248 85 D C 0.213 176.502 176.300 -0.019 0.000 1.154 85 D CA -0.132 53.797 54.000 -0.118 0.000 0.857 85 D CB 1.905 42.641 40.800 -0.108 0.000 1.117 85 D HN 0.620 nan 8.370 nan 0.000 0.468 86 A N 3.291 126.126 122.820 0.024 0.000 2.705 86 A HA 0.235 4.555 4.320 -0.001 0.000 0.294 86 A C 0.619 178.230 177.584 0.045 0.000 1.039 86 A CA -0.471 51.582 52.037 0.027 0.000 1.005 86 A CB -0.108 18.891 19.000 -0.001 0.000 1.192 86 A HN 0.539 nan 8.150 nan 0.000 0.513 87 T N -1.935 112.667 114.554 0.080 0.000 2.847 87 T HA 0.572 4.922 4.350 -0.001 0.000 0.279 87 T C -2.551 172.185 174.700 0.061 0.000 0.984 87 T CA -1.645 60.500 62.100 0.075 0.000 0.988 87 T CB 0.303 69.234 68.868 0.104 0.000 1.040 87 T HN 0.073 nan 8.240 nan 0.000 0.528 88 P HA 0.256 nan 4.420 nan 0.000 0.267 88 P C 0.570 177.890 177.300 0.033 0.000 1.201 88 P CA -0.044 63.074 63.100 0.030 0.000 0.775 88 P CB -0.078 31.635 31.700 0.021 0.000 0.854 89 G N 0.960 109.771 108.800 0.018 0.000 2.224 89 G HA2 0.278 4.237 3.960 -0.001 0.000 0.239 89 G HA3 0.278 4.237 3.960 -0.001 0.000 0.239 89 G C 1.099 175.995 174.900 -0.006 0.000 1.240 89 G CA 0.316 45.417 45.100 0.001 0.000 0.896 89 G HN 0.890 nan 8.290 nan 0.000 0.496 90 G N 1.653 110.444 108.800 -0.015 0.000 2.284 90 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.230 90 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.230 90 G C 1.220 176.114 174.900 -0.010 0.000 1.021 90 G CA 0.475 45.559 45.100 -0.027 0.000 0.619 90 G HN 0.585 nan 8.290 nan 0.000 0.510 91 I N 2.181 122.764 120.570 0.023 0.000 2.500 91 I HA 0.079 4.249 4.170 -0.001 0.000 0.252 91 I C 2.946 179.106 176.117 0.071 0.000 1.142 91 I CA 1.807 63.131 61.300 0.040 0.000 1.451 91 I CB -1.641 36.395 38.000 0.059 0.000 1.093 91 I HN 0.284 nan 8.210 nan 0.000 0.430 92 G N 1.285 110.161 108.800 0.127 0.000 2.446 92 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 92 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 92 G C 1.873 176.853 174.900 0.133 0.000 1.168 92 G CA 1.131 46.407 45.100 0.293 0.000 0.771 92 G HN 0.458 nan 8.290 nan 0.000 0.551 93 A N 0.777 123.549 122.820 -0.081 0.000 1.917 93 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 93 A C 2.282 179.794 177.584 -0.121 0.000 1.182 93 A CA 2.020 53.944 52.037 -0.189 0.000 0.633 93 A CB -0.364 18.532 19.000 -0.174 0.000 0.819 93 A HN 0.402 nan 8.150 nan 0.000 0.448 94 K N -0.555 119.801 120.400 -0.074 0.000 2.365 94 K HA -0.048 4.272 4.320 -0.001 0.000 0.199 94 K C 0.927 177.453 176.600 -0.123 0.000 1.045 94 K CA 0.960 57.198 56.287 -0.082 0.000 0.962 94 K CB -0.105 32.364 32.500 -0.053 0.000 0.759 94 K HN 0.398 nan 8.250 nan 0.000 0.469 95 N N 0.973 119.594 118.700 -0.131 0.000 2.405 95 N HA -0.057 4.683 4.740 -0.001 0.000 0.175 95 N C 1.370 176.507 175.510 -0.622 0.000 1.051 95 N CA 0.514 53.335 53.050 -0.382 0.000 0.899 95 N CB 0.191 38.488 38.487 -0.316 0.000 1.000 95 N HN 0.161 nan 8.380 nan 0.000 0.451 96 K N 1.811 122.107 120.400 -0.173 0.000 2.020 96 K HA -0.105 4.215 4.320 -0.001 0.000 0.212 96 K C -0.871 175.640 176.600 -0.149 0.000 1.050 96 K CA 1.514 57.786 56.287 -0.024 0.000 0.929 96 K CB -0.709 31.726 32.500 -0.109 0.000 0.714 96 K HN 0.089 nan 8.250 nan 0.000 0.443 97 P HA -0.210 nan 4.420 nan 0.000 0.216 97 P C 1.546 178.785 177.300 -0.102 0.000 1.150 97 P CA 1.146 64.175 63.100 -0.117 0.000 0.843 97 P CB -0.067 31.568 31.700 -0.108 0.000 0.787 98 L N -1.098 120.007 121.223 -0.197 0.000 2.083 98 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 98 L C 2.536 179.393 176.870 -0.022 0.000 1.083 98 L CA 1.867 56.609 54.840 -0.163 0.000 0.752 98 L CB -1.543 40.347 42.059 -0.282 0.000 0.899 98 L HN -0.165 nan 8.230 nan 0.000 0.433 99 Y N 0.240 120.576 120.300 0.059 0.000 2.263 99 Y HA -0.090 4.460 4.550 -0.001 0.000 0.292 99 Y C 2.529 178.511 175.900 0.136 0.000 1.130 99 Y CA 1.072 59.231 58.100 0.100 0.000 1.179 99 Y CB -0.926 37.631 38.460 0.162 0.000 0.998 99 Y HN 0.336 nan 8.280 nan 0.000 0.532 100 E N 0.078 120.431 120.200 0.256 0.000 2.077 100 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 100 E C 2.030 178.711 176.600 0.134 0.000 0.989 100 E CA 1.248 57.774 56.400 0.210 0.000 0.800 100 E CB -0.099 29.648 29.700 0.077 0.000 0.746 100 E HN 0.150 nan 8.360 nan 0.000 0.452 101 K N 0.843 121.294 120.400 0.085 0.000 2.057 101 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 101 K C 1.835 178.478 176.600 0.071 0.000 1.049 101 K CA 1.284 57.606 56.287 0.057 0.000 0.931 101 K CB -0.407 32.110 32.500 0.027 0.000 0.714 101 K HN 0.121 nan 8.250 nan 0.000 0.440 102 A N -0.501 122.378 122.820 0.099 0.000 2.172 102 A HA 0.138 4.458 4.320 -0.001 0.000 0.216 102 A C 1.344 178.978 177.584 0.085 0.000 1.154 102 A CA 1.170 53.261 52.037 0.090 0.000 0.701 102 A CB -0.717 18.353 19.000 0.117 0.000 0.789 102 A HN 0.410 nan 8.150 nan 0.000 0.465 103 G N -0.978 107.887 108.800 0.108 0.000 2.198 103 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.257 103 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.257 103 G C 0.255 175.198 174.900 0.072 0.000 1.042 103 G CA 0.689 45.843 45.100 0.090 0.000 0.791 103 G HN 1.784 nan 8.290 nan 0.000 0.502 104 V N -3.918 116.052 119.914 0.093 0.000 2.881 104 V HA 0.832 4.952 4.120 -0.001 0.000 0.316 104 V C 0.555 176.624 176.094 -0.042 0.000 1.070 104 V CA -1.757 60.558 62.300 0.025 0.000 0.976 104 V CB 1.675 33.498 31.823 -0.001 0.000 1.038 104 V HN 0.258 nan 8.190 nan 0.000 0.446 105 K N 1.584 121.888 120.400 -0.160 0.000 2.168 105 K HA 0.738 5.058 4.320 -0.001 0.000 0.258 105 K C -0.218 176.190 176.600 -0.320 0.000 1.010 105 K CA 0.176 56.223 56.287 -0.399 0.000 0.929 105 K CB 1.463 33.697 32.500 -0.444 0.000 0.998 105 K HN 1.141 nan 8.250 nan 0.000 0.479 106 A N 2.547 125.151 122.820 -0.361 0.000 2.486 106 A HA 0.563 4.883 4.320 -0.001 0.000 0.300 106 A C -1.040 176.321 177.584 -0.371 0.000 1.048 106 A CA -0.756 51.068 52.037 -0.354 0.000 0.696 106 A CB 0.845 19.677 19.000 -0.281 0.000 1.278 106 A HN 0.639 nan 8.150 nan 0.000 0.405 107 I N 1.774 122.044 120.570 -0.500 0.000 2.404 107 I HA 0.503 4.672 4.170 -0.001 0.000 0.293 107 I C -1.078 174.745 176.117 -0.490 0.000 0.992 107 I CA -0.316 60.774 61.300 -0.349 0.000 1.149 107 I CB 1.446 39.298 38.000 -0.247 0.000 1.315 107 I HN 0.598 nan 8.210 nan 0.000 0.446 108 F N 3.590 123.546 119.950 0.011 0.000 2.523 108 F HA 0.464 4.991 4.527 -0.001 0.000 0.329 108 F C 0.471 176.283 175.800 0.019 0.000 1.061 108 F CA -0.746 57.274 58.000 0.033 0.000 0.967 108 F CB 1.058 40.088 39.000 0.049 0.000 1.218 108 F HN 0.332 nan 8.300 nan 0.000 0.480 109 Q N 0.323 120.249 119.800 0.209 0.000 2.171 109 Q HA 0.302 4.642 4.340 -0.001 0.000 0.217 109 Q C 1.262 177.330 176.000 0.114 0.000 0.995 109 Q CA -0.061 55.817 55.803 0.125 0.000 0.979 109 Q CB 0.590 29.378 28.738 0.083 0.000 1.152 109 Q HN 0.904 nan 8.270 nan 0.000 0.525 110 G N -0.350 108.502 108.800 0.086 0.000 2.625 110 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.214 110 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.214 110 G C 0.996 175.893 174.900 -0.005 0.000 1.132 110 G CA 0.664 45.800 45.100 0.061 0.000 0.782 110 G HN 0.615 nan 8.290 nan 0.000 0.538 111 G N -0.335 108.466 108.800 0.002 0.000 2.813 111 G HA2 0.147 4.107 3.960 -0.001 0.000 0.209 111 G HA3 0.147 4.107 3.960 -0.001 0.000 0.209 111 G C 0.544 175.402 174.900 -0.069 0.000 1.150 111 G CA -0.146 44.924 45.100 -0.050 0.000 0.785 111 G HN 0.297 nan 8.290 nan 0.000 0.535 112 E N 0.718 120.895 120.200 -0.039 0.000 2.283 112 E HA 0.297 4.647 4.350 -0.001 0.000 0.267 112 E C 0.021 176.555 176.600 -0.109 0.000 1.045 112 E CA -0.410 55.946 56.400 -0.073 0.000 0.884 112 E CB 1.274 30.932 29.700 -0.069 0.000 1.106 112 E HN 0.126 nan 8.360 nan 0.000 0.408 113 K N 0.497 120.818 120.400 -0.131 0.000 2.276 113 K HA 0.169 4.488 4.320 -0.001 0.000 0.259 113 K C 1.108 177.643 176.600 -0.107 0.000 1.001 113 K CA 0.094 56.309 56.287 -0.120 0.000 0.927 113 K CB 0.633 33.064 32.500 -0.115 0.000 0.969 113 K HN 0.547 nan 8.250 nan 0.000 0.490 114 A N 2.318 125.094 122.820 -0.074 0.000 1.908 114 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 114 A C 1.549 179.095 177.584 -0.064 0.000 1.181 114 A CA 2.300 54.309 52.037 -0.047 0.000 0.627 114 A CB -0.697 18.289 19.000 -0.023 0.000 0.818 114 A HN 0.934 nan 8.150 nan 0.000 0.445 115 D N -0.571 119.781 120.400 -0.080 0.000 2.384 115 D HA -0.068 4.571 4.640 -0.001 0.000 0.222 115 D C 1.263 177.478 176.300 -0.142 0.000 0.976 115 D CA 0.864 54.811 54.000 -0.088 0.000 0.915 115 D CB -0.612 40.139 40.800 -0.082 0.000 0.896 115 D HN 0.179 nan 8.370 nan 0.000 0.523 116 V N -0.837 118.950 119.914 -0.212 0.000 2.759 116 V HA 0.118 4.238 4.120 -0.001 0.000 0.256 116 V C 0.922 176.798 176.094 -0.363 0.000 1.080 116 V CA 1.282 63.347 62.300 -0.392 0.000 1.101 116 V CB -0.490 30.970 31.823 -0.606 0.000 0.698 116 V HN 0.532 nan 8.190 nan 0.000 0.477 117 A N -1.237 121.502 122.820 -0.136 0.000 2.486 117 A HA 0.610 4.929 4.320 -0.001 0.000 0.289 117 A C 0.666 178.286 177.584 0.060 0.000 1.176 117 A CA -0.171 51.899 52.037 0.054 0.000 0.757 117 A CB 0.850 19.958 19.000 0.181 0.000 1.337 117 A HN 0.290 nan 8.150 nan 0.000 0.423 118 E N -0.980 119.287 120.200 0.112 0.000 2.107 118 E HA 0.093 4.442 4.350 -0.001 0.000 0.191 118 E C 0.444 177.071 176.600 0.045 0.000 0.982 118 E CA 1.605 58.045 56.400 0.067 0.000 0.809 118 E CB -0.109 29.630 29.700 0.064 0.000 0.756 118 E HN 0.726 nan 8.360 nan 0.000 0.459 119 V N -2.844 117.103 119.914 0.056 0.000 3.147 119 V HA 0.524 4.644 4.120 -0.001 0.000 0.306 119 V C -0.590 175.557 176.094 0.088 0.000 1.209 119 V CA -1.125 61.211 62.300 0.059 0.000 1.023 119 V CB 2.223 34.079 31.823 0.056 0.000 1.059 119 V HN -0.135 nan 8.190 nan 0.000 0.435 120 S N 1.762 117.521 115.700 0.098 0.000 2.687 120 S HA 0.926 5.395 4.470 -0.001 0.000 0.283 120 S C -1.020 173.708 174.600 0.214 0.000 1.170 120 S CA -0.319 57.959 58.200 0.131 0.000 1.008 120 S CB 1.319 64.573 63.200 0.091 0.000 1.026 120 S HN 1.198 nan 8.310 nan 0.000 0.541 121 F N 1.088 121.047 119.950 0.015 0.000 2.628 121 F HA 0.636 5.163 4.527 -0.001 0.000 0.309 121 F C -1.852 173.957 175.800 0.015 0.000 1.108 121 F CA -0.657 57.344 58.000 0.001 0.000 0.971 121 F CB 1.133 40.116 39.000 -0.028 0.000 1.279 121 F HN 0.270 nan 8.300 nan 0.000 0.441 122 V N 6.774 126.362 119.914 -0.543 0.000 2.637 122 V HA 0.420 4.539 4.120 -0.001 0.000 0.274 122 V C 0.694 176.293 176.094 -0.825 0.000 1.004 122 V CA -0.156 61.864 62.300 -0.467 0.000 0.894 122 V CB 0.613 32.331 31.823 -0.175 0.000 1.046 122 V HN 1.200 nan 8.190 nan 0.000 0.467 123 A N 4.051 126.251 122.820 -1.035 0.000 1.900 123 A HA -0.315 4.005 4.320 -0.001 0.000 0.225 123 A C 1.962 179.295 177.584 -0.418 0.000 1.414 123 A CA 2.847 54.502 52.037 -0.636 0.000 0.702 123 A CB -0.496 18.422 19.000 -0.137 0.000 0.845 123 A HN 1.005 nan 8.150 nan 0.000 0.478 124 Q N -1.190 118.411 119.800 -0.331 0.000 2.508 124 Q HA 0.168 4.508 4.340 -0.001 0.000 0.214 124 Q C 1.743 177.650 176.000 -0.156 0.000 0.979 124 Q CA 1.268 56.890 55.803 -0.301 0.000 0.911 124 Q CB -0.323 28.348 28.738 -0.111 0.000 0.969 124 Q HN 0.659 nan 8.270 nan 0.000 0.504 125 A N 2.573 125.287 122.820 -0.176 0.000 1.938 125 A HA -0.006 4.314 4.320 -0.001 0.000 0.207 125 A C 1.171 178.701 177.584 -0.090 0.000 1.292 125 A CA 0.718 52.699 52.037 -0.093 0.000 0.700 125 A CB 0.236 19.188 19.000 -0.081 0.000 0.947 125 A HN 0.538 nan 8.150 nan 0.000 0.476 126 N N -1.452 117.147 118.700 -0.167 0.000 2.598 126 N HA 0.046 4.785 4.740 -0.001 0.000 0.295 126 N C 0.186 175.640 175.510 -0.093 0.000 1.729 126 N CA -0.348 52.646 53.050 -0.093 0.000 0.877 126 N CB -0.792 37.662 38.487 -0.056 0.000 1.405 126 N HN 0.305 nan 8.380 nan 0.000 0.491 127 Y N 2.158 122.303 120.300 -0.258 0.000 2.030 127 Y HA -0.352 4.197 4.550 -0.001 0.000 0.272 127 Y C 1.594 177.528 175.900 0.056 0.000 1.185 127 Y CA 2.604 60.631 58.100 -0.121 0.000 1.120 127 Y CB -0.010 38.344 38.460 -0.176 0.000 0.955 127 Y HN 0.232 nan 8.280 nan 0.000 0.495 128 E N 0.217 120.517 120.200 0.167 0.000 2.187 128 E HA -0.256 4.094 4.350 -0.001 0.000 0.199 128 E C 2.235 178.840 176.600 0.008 0.000 1.004 128 E CA 1.363 57.820 56.400 0.094 0.000 0.813 128 E CB -0.575 29.192 29.700 0.113 0.000 0.736 128 E HN 0.596 nan 8.360 nan 0.000 0.468 129 A N 0.455 123.285 122.820 0.017 0.000 2.070 129 A HA -0.014 4.305 4.320 -0.001 0.000 0.220 129 A C 2.085 179.669 177.584 -0.000 0.000 1.159 129 A CA 1.550 53.597 52.037 0.018 0.000 0.656 129 A CB -0.319 18.702 19.000 0.036 0.000 0.800 129 A HN 0.258 nan 8.150 nan 0.000 0.453 130 A N -0.914 121.891 122.820 -0.025 0.000 2.430 130 A HA 0.523 4.843 4.320 -0.001 0.000 0.243 130 A C 0.504 177.969 177.584 -0.198 0.000 1.254 130 A CA -0.472 51.504 52.037 -0.102 0.000 0.914 130 A CB -0.228 18.703 19.000 -0.114 0.000 0.998 130 A HN 0.358 nan 8.150 nan 0.000 0.515 131 L N 0.265 121.390 121.223 -0.163 0.000 2.534 131 L HA 0.279 4.619 4.340 -0.001 0.000 0.271 131 L C 1.573 178.364 176.870 -0.131 0.000 1.178 131 L CA 0.992 55.745 54.840 -0.144 0.000 0.907 131 L CB 0.146 42.170 42.059 -0.058 0.000 1.164 131 L HN 0.577 nan 8.230 nan 0.000 0.482 132 G N 1.905 110.605 108.800 -0.166 0.000 2.168 132 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.263 132 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.263 132 G C 0.498 175.263 174.900 -0.225 0.000 0.977 132 G CA -0.087 44.906 45.100 -0.179 0.000 0.659 132 G HN 0.488 nan 8.290 nan 0.000 0.533 133 K N 0.019 120.273 120.400 -0.243 0.000 2.180 133 K HA 0.301 4.621 4.320 -0.001 0.000 0.251 133 K C 1.069 177.452 176.600 -0.362 0.000 1.014 133 K CA -0.481 55.665 56.287 -0.235 0.000 0.913 133 K CB 0.358 32.753 32.500 -0.175 0.000 1.008 133 K HN 0.125 nan 8.250 nan 0.000 0.490 134 N N 0.090 118.571 118.700 -0.364 0.000 2.454 134 N HA 0.001 4.741 4.740 -0.001 0.000 0.177 134 N C -0.524 174.405 175.510 -0.968 0.000 1.049 134 N CA 0.726 53.377 53.050 -0.666 0.000 0.887 134 N CB 0.283 38.387 38.487 -0.639 0.000 1.095 134 N HN 0.379 nan 8.380 nan 0.000 0.446 135 Y N 0.075 120.351 120.300 -0.041 0.000 2.331 135 Y HA 0.502 5.052 4.550 -0.001 0.000 0.326 135 Y C -0.502 175.429 175.900 0.051 0.000 1.020 135 Y CA -0.813 57.328 58.100 0.068 0.000 1.136 135 Y CB 1.737 40.309 38.460 0.188 0.000 1.157 135 Y HN -0.391 nan 8.280 nan 0.000 0.444 136 V N 3.883 123.885 119.914 0.146 0.000 2.735 136 V HA 0.547 4.667 4.120 -0.001 0.000 0.310 136 V C -0.626 175.565 176.094 0.161 0.000 1.061 136 V CA -1.183 61.157 62.300 0.066 0.000 0.913 136 V CB 2.389 34.118 31.823 -0.157 0.000 1.005 136 V HN 0.675 nan 8.190 nan 0.000 0.428 137 R N 3.003 123.598 120.500 0.158 0.000 2.288 137 R HA 0.599 4.939 4.340 -0.001 0.000 0.326 137 R C -1.357 175.036 176.300 0.155 0.000 0.959 137 R CA -0.403 55.806 56.100 0.182 0.000 0.834 137 R CB 1.562 31.946 30.300 0.140 0.000 1.157 137 R HN 0.562 nan 8.270 nan 0.000 0.470 138 V N 6.490 126.488 119.914 0.140 0.000 2.439 138 V HA 0.034 4.154 4.120 -0.001 0.000 0.271 138 V C 0.902 177.089 176.094 0.154 0.000 1.040 138 V CA -0.358 62.051 62.300 0.182 0.000 1.002 138 V CB 0.899 32.807 31.823 0.142 0.000 1.000 138 V HN 0.604 nan 8.190 nan 0.000 0.477 139 V N 3.671 123.678 119.914 0.155 0.000 3.287 139 V HA 0.326 4.446 4.120 -0.001 0.000 0.306 139 V C 0.918 177.090 176.094 0.129 0.000 1.103 139 V CA -0.146 62.230 62.300 0.126 0.000 1.159 139 V CB 0.641 32.533 31.823 0.115 0.000 1.036 139 V HN 1.003 nan 8.190 nan 0.000 0.487 140 S N 1.824 117.608 115.700 0.140 0.000 2.580 140 S HA -0.031 4.439 4.470 -0.001 0.000 0.261 140 S C 1.473 176.172 174.600 0.165 0.000 1.366 140 S CA -0.033 58.261 58.200 0.157 0.000 0.996 140 S CB 0.116 63.445 63.200 0.216 0.000 0.902 140 S HN 1.776 nan 8.310 nan 0.000 0.566 141 C N 0.904 120.306 119.300 0.170 0.000 2.413 141 C HA -0.081 4.378 4.460 -0.001 0.000 0.276 141 C C 2.427 177.543 174.990 0.210 0.000 1.248 141 C CA 1.051 60.175 59.018 0.177 0.000 1.742 141 C CB -1.985 25.875 27.740 0.201 0.000 2.017 141 C HN 0.881 nan 8.230 nan 0.000 0.481 142 N N 1.185 120.017 118.700 0.221 0.000 2.216 142 N HA -0.059 4.681 4.740 -0.001 0.000 0.183 142 N C 1.868 177.459 175.510 0.136 0.000 1.017 142 N CA 2.025 55.203 53.050 0.212 0.000 0.861 142 N CB -0.716 37.798 38.487 0.046 0.000 0.986 142 N HN 0.621 nan 8.380 nan 0.000 0.428 143 T N 0.419 115.077 114.554 0.174 0.000 2.746 143 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 143 T C 1.900 176.649 174.700 0.082 0.000 1.039 143 T CA 1.510 63.678 62.100 0.112 0.000 1.142 143 T CB -0.519 68.432 68.868 0.139 0.000 0.866 143 T HN 0.273 nan 8.240 nan 0.000 0.444 144 T N 1.214 115.835 114.554 0.111 0.000 2.746 144 T HA -0.051 4.299 4.350 -0.001 0.000 0.267 144 T C 2.285 177.042 174.700 0.096 0.000 1.039 144 T CA 1.343 63.501 62.100 0.095 0.000 1.142 144 T CB -0.842 68.093 68.868 0.110 0.000 0.866 144 T HN 0.534 nan 8.240 nan 0.000 0.444 145 G N 1.220 110.107 108.800 0.145 0.000 2.418 145 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.217 145 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.217 145 G C 1.433 176.408 174.900 0.124 0.000 1.158 145 G CA 0.409 45.617 45.100 0.181 0.000 0.771 145 G HN 0.306 nan 8.290 nan 0.000 0.545 146 L N 0.589 121.826 121.223 0.023 0.000 2.017 146 L HA -0.000 4.340 4.340 -0.001 0.000 0.208 146 L C 3.157 180.038 176.870 0.018 0.000 1.073 146 L CA 0.902 55.708 54.840 -0.056 0.000 0.745 146 L CB -0.890 41.069 42.059 -0.167 0.000 0.894 146 L HN 0.112 nan 8.230 nan 0.000 0.432 147 V N -0.488 119.440 119.914 0.023 0.000 2.295 147 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 147 V C 2.669 178.788 176.094 0.040 0.000 1.049 147 V CA 1.621 63.938 62.300 0.029 0.000 1.024 147 V CB -0.579 31.253 31.823 0.016 0.000 0.648 147 V HN 0.427 nan 8.190 nan 0.000 0.447 148 R N -0.456 120.067 120.500 0.038 0.000 2.096 148 R HA -0.198 4.141 4.340 -0.001 0.000 0.240 148 R C 2.524 178.844 176.300 0.034 0.000 1.139 148 R CA 2.073 58.193 56.100 0.033 0.000 0.952 148 R CB -0.732 29.582 30.300 0.024 0.000 0.854 148 R HN 0.533 nan 8.270 nan 0.000 0.436 149 T N 0.188 114.753 114.554 0.018 0.000 2.937 149 T HA -0.003 4.347 4.350 -0.001 0.000 0.260 149 T C 1.720 176.534 174.700 0.191 0.000 1.051 149 T CA 0.440 62.534 62.100 -0.010 0.000 1.141 149 T CB 0.077 68.877 68.868 -0.113 0.000 0.879 149 T HN -0.046 nan 8.240 nan 0.000 0.459 150 L N 1.385 122.716 121.223 0.179 0.000 2.093 150 L HA 0.128 4.468 4.340 -0.001 0.000 0.208 150 L C 2.843 179.800 176.870 0.146 0.000 1.085 150 L CA 1.522 56.469 54.840 0.179 0.000 0.755 150 L CB -1.297 40.828 42.059 0.110 0.000 0.904 150 L HN 0.272 nan 8.230 nan 0.000 0.435 151 S N -0.807 114.962 115.700 0.115 0.000 2.368 151 S HA -0.178 4.292 4.470 -0.001 0.000 0.225 151 S C 2.134 176.815 174.600 0.136 0.000 1.030 151 S CA 1.167 59.428 58.200 0.102 0.000 0.999 151 S CB -0.163 63.081 63.200 0.074 0.000 0.844 151 S HN 0.463 nan 8.310 nan 0.000 0.459 152 A N 1.145 124.067 122.820 0.169 0.000 2.070 152 A HA 0.093 4.412 4.320 -0.001 0.000 0.220 152 A C 1.794 179.503 177.584 0.208 0.000 1.159 152 A CA 1.339 53.493 52.037 0.195 0.000 0.656 152 A CB -0.678 18.471 19.000 0.248 0.000 0.800 152 A HN 0.846 nan 8.150 nan 0.000 0.453 153 I N -5.132 115.571 120.570 0.220 0.000 4.050 153 I HA 0.345 4.515 4.170 -0.001 0.000 0.327 153 I C 1.491 177.788 176.117 0.299 0.000 1.473 153 I CA -0.166 61.297 61.300 0.273 0.000 1.124 153 I CB 0.072 38.148 38.000 0.127 0.000 1.129 153 I HN 0.135 nan 8.210 nan 0.000 0.428 154 R N 3.060 123.673 120.500 0.188 0.000 2.113 154 R HA -0.249 4.091 4.340 -0.001 0.000 0.244 154 R C 2.066 178.416 176.300 0.083 0.000 1.142 154 R CA 2.910 59.082 56.100 0.121 0.000 0.953 154 R CB -0.329 30.020 30.300 0.081 0.000 0.860 154 R HN 0.746 nan 8.270 nan 0.000 0.438 155 E N -0.990 119.215 120.200 0.009 0.000 2.331 155 E HA -0.227 4.123 4.350 -0.001 0.000 0.199 155 E C 0.888 177.348 176.600 -0.235 0.000 1.008 155 E CA 1.341 57.638 56.400 -0.172 0.000 0.843 155 E CB -0.235 29.259 29.700 -0.342 0.000 0.761 155 E HN 0.602 nan 8.360 nan 0.000 0.507 156 Y N 0.776 121.087 120.300 0.018 0.000 2.458 156 Y HA 0.406 4.955 4.550 -0.000 0.000 0.254 156 Y C 1.066 176.979 175.900 0.022 0.000 1.120 156 Y CA -0.165 57.943 58.100 0.013 0.000 1.282 156 Y CB 0.383 38.843 38.460 -0.001 0.000 1.109 156 Y HN 0.041 nan 8.280 nan 0.000 0.526 157 A N 0.678 123.607 122.820 0.182 0.000 2.354 157 A HA 0.186 4.505 4.320 -0.001 0.000 0.281 157 A C 0.551 178.193 177.584 0.097 0.000 1.174 157 A CA -0.095 52.016 52.037 0.124 0.000 0.828 157 A CB 0.095 19.158 19.000 0.105 0.000 1.099 157 A HN 0.276 nan 8.150 nan 0.000 0.516 158 D N 0.482 120.947 120.400 0.109 0.000 2.323 158 D HA 0.103 4.743 4.640 -0.001 0.000 0.218 158 D C -0.565 175.850 176.300 0.193 0.000 0.973 158 D CA 1.269 55.342 54.000 0.120 0.000 0.890 158 D CB 0.157 41.023 40.800 0.110 0.000 1.011 158 D HN 0.526 nan 8.370 nan 0.000 0.499 159 Y N -0.204 120.118 120.300 0.036 0.000 2.521 159 Y HA 0.427 4.976 4.550 -0.001 0.000 0.332 159 Y C -1.867 174.060 175.900 0.046 0.000 1.121 159 Y CA -1.281 56.842 58.100 0.038 0.000 1.037 159 Y CB 1.287 39.764 38.460 0.028 0.000 1.330 159 Y HN -0.230 nan 8.280 nan 0.000 0.452 160 V N 7.037 126.487 119.914 -0.774 0.000 2.709 160 V HA 0.611 4.731 4.120 -0.001 0.000 0.308 160 V C -2.481 173.227 176.094 -0.643 0.000 1.062 160 V CA -0.569 61.419 62.300 -0.519 0.000 0.901 160 V CB 1.779 33.465 31.823 -0.228 0.000 1.003 160 V HN 0.828 nan 8.190 nan 0.000 0.425 161 Y N 5.840 125.881 120.300 -0.431 0.000 2.326 161 Y HA 0.834 5.384 4.550 -0.001 0.000 0.331 161 Y C -0.123 175.692 175.900 -0.141 0.000 0.962 161 Y CA -0.098 57.867 58.100 -0.226 0.000 1.167 161 Y CB 1.515 39.974 38.460 -0.001 0.000 1.148 161 Y HN 1.072 nan 8.280 nan 0.000 0.463 162 A N 5.433 127.904 122.820 -0.582 0.000 2.365 162 A HA 0.782 5.101 4.320 -0.001 0.000 0.318 162 A C -1.823 175.397 177.584 -0.606 0.000 1.091 162 A CA -0.709 51.008 52.037 -0.533 0.000 0.763 162 A CB 1.507 20.275 19.000 -0.388 0.000 1.248 162 A HN 0.535 nan 8.150 nan 0.000 0.442 163 V N 3.900 123.558 119.914 -0.426 0.000 2.448 163 V HA 0.384 4.504 4.120 -0.001 0.000 0.295 163 V C -0.423 175.617 176.094 -0.090 0.000 1.025 163 V CA -0.523 61.642 62.300 -0.225 0.000 0.859 163 V CB 1.561 33.307 31.823 -0.128 0.000 0.988 163 V HN 0.881 nan 8.190 nan 0.000 0.431 164 M N 6.185 125.747 119.600 -0.064 0.000 2.084 164 M HA 0.496 4.975 4.480 -0.001 0.000 0.351 164 M C -0.535 175.820 176.300 0.092 0.000 1.240 164 M CA -0.085 55.192 55.300 -0.038 0.000 1.083 164 M CB 0.789 33.185 32.600 -0.341 0.000 1.593 164 M HN 0.398 nan 8.290 nan 0.000 0.463 165 I N 4.709 125.336 120.570 0.095 0.000 2.310 165 I HA 0.297 4.467 4.170 -0.001 0.000 0.287 165 I C 0.294 176.493 176.117 0.138 0.000 1.073 165 I CA -0.331 61.038 61.300 0.114 0.000 1.216 165 I CB 0.433 38.459 38.000 0.044 0.000 1.415 165 I HN 0.527 nan 8.210 nan 0.000 0.480 166 R N 4.983 125.583 120.500 0.166 0.000 2.486 166 R HA 0.507 4.847 4.340 -0.001 0.000 0.286 166 R C -0.140 176.345 176.300 0.309 0.000 0.999 166 R CA -1.006 55.277 56.100 0.305 0.000 0.993 166 R CB 1.239 31.608 30.300 0.115 0.000 1.084 166 R HN 0.537 nan 8.270 nan 0.000 0.487 167 R N 0.853 121.578 120.500 0.374 0.000 2.590 167 R HA 0.169 4.509 4.340 -0.001 0.000 0.274 167 R C 0.663 177.051 176.300 0.146 0.000 1.061 167 R CA 0.345 56.518 56.100 0.123 0.000 1.081 167 R CB 0.315 30.578 30.300 -0.061 0.000 0.984 167 R HN 0.717 nan 8.270 nan 0.000 0.448 168 A N 2.040 124.916 122.820 0.094 0.000 1.930 168 A HA 0.256 4.576 4.320 -0.001 0.000 0.217 168 A C 0.847 178.475 177.584 0.073 0.000 1.175 168 A CA 1.317 53.405 52.037 0.084 0.000 0.627 168 A CB -0.318 18.719 19.000 0.062 0.000 0.815 168 A HN 0.987 nan 8.150 nan 0.000 0.443 169 A N -1.072 121.780 122.820 0.053 0.000 2.605 169 A HA 0.536 4.856 4.320 -0.001 0.000 0.294 169 A C -1.763 175.833 177.584 0.021 0.000 1.062 169 A CA -0.739 51.322 52.037 0.040 0.000 0.682 169 A CB 0.504 19.524 19.000 0.035 0.000 1.278 169 A HN 0.090 nan 8.150 nan 0.000 0.410 170 D N 1.380 121.789 120.400 0.014 0.000 2.362 170 D HA 0.274 4.913 4.640 -0.001 0.000 0.242 170 D C -1.475 174.833 176.300 0.014 0.000 1.132 170 D CA -1.060 52.941 54.000 0.002 0.000 0.907 170 D CB 0.810 41.603 40.800 -0.011 0.000 1.195 170 D HN 0.149 nan 8.370 nan 0.000 0.429 171 P HA -0.171 nan 4.420 nan 0.000 0.217 171 P C 0.932 178.255 177.300 0.039 0.000 1.151 171 P CA 1.280 64.397 63.100 0.029 0.000 0.849 171 P CB 0.255 31.977 31.700 0.037 0.000 0.787 172 N N -1.122 117.604 118.700 0.044 0.000 2.467 172 N HA -0.076 4.664 4.740 -0.001 0.000 0.184 172 N C -0.245 175.297 175.510 0.053 0.000 1.106 172 N CA 0.350 53.438 53.050 0.064 0.000 0.892 172 N CB -0.565 37.967 38.487 0.076 0.000 0.969 172 N HN -0.059 nan 8.380 nan 0.000 0.454 173 D N -0.389 120.032 120.400 0.034 0.000 2.443 173 D HA 0.130 4.770 4.640 -0.001 0.000 0.221 173 D C 0.253 176.571 176.300 0.030 0.000 1.097 173 D CA -0.133 53.885 54.000 0.029 0.000 0.865 173 D CB 0.601 41.413 40.800 0.021 0.000 1.034 173 D HN 0.198 nan 8.370 nan 0.000 0.511 174 T N 0.394 114.968 114.554 0.033 0.000 3.134 174 T HA 0.151 4.501 4.350 -0.001 0.000 0.260 174 T C 0.828 175.543 174.700 0.025 0.000 1.027 174 T CA -0.300 61.817 62.100 0.029 0.000 0.913 174 T CB 0.121 69.007 68.868 0.030 0.000 1.046 174 T HN 0.191 nan 8.240 nan 0.000 0.553 175 K N 1.244 121.659 120.400 0.024 0.000 2.440 175 K HA 0.309 4.629 4.320 -0.001 0.000 0.206 175 K C 0.267 176.879 176.600 0.021 0.000 1.025 175 K CA -0.227 56.072 56.287 0.021 0.000 1.135 175 K CB 0.988 33.499 32.500 0.018 0.000 0.856 175 K HN 0.323 nan 8.250 nan 0.000 0.502 176 R N 0.262 120.776 120.500 0.024 0.000 2.686 176 R HA 0.403 4.742 4.340 -0.001 0.000 0.283 176 R C -0.359 175.958 176.300 0.028 0.000 0.978 176 R CA -0.417 55.698 56.100 0.026 0.000 0.897 176 R CB 1.695 32.012 30.300 0.029 0.000 1.192 176 R HN 0.140 nan 8.270 nan 0.000 0.457 177 G N 2.269 111.086 108.800 0.029 0.000 2.531 177 G HA2 0.499 4.459 3.960 -0.001 0.000 0.281 177 G HA3 0.499 4.459 3.960 -0.001 0.000 0.281 177 G C -2.354 172.569 174.900 0.038 0.000 1.382 177 G CA -0.962 44.156 45.100 0.031 0.000 1.045 177 G HN 0.511 nan 8.290 nan 0.000 0.533 178 P HA 0.318 nan 4.420 nan 0.000 0.288 178 P C 0.677 177.996 177.300 0.032 0.000 1.267 178 P CA -0.570 62.551 63.100 0.035 0.000 0.815 178 P CB 2.079 33.803 31.700 0.040 0.000 0.989 179 I N 1.300 121.886 120.570 0.026 0.000 2.233 179 I HA -0.100 4.069 4.170 -0.001 0.000 0.243 179 I C 0.934 177.064 176.117 0.022 0.000 1.093 179 I CA 1.735 63.048 61.300 0.022 0.000 1.380 179 I CB -1.116 36.895 38.000 0.018 0.000 1.067 179 I HN 0.475 nan 8.210 nan 0.000 0.413 180 N N 1.003 119.716 118.700 0.023 0.000 2.675 180 N HA 0.545 5.285 4.740 -0.001 0.000 0.254 180 N C -1.214 174.311 175.510 0.025 0.000 1.224 180 N CA 0.085 53.148 53.050 0.021 0.000 0.777 180 N CB 0.944 39.441 38.487 0.016 0.000 1.256 180 N HN 0.260 nan 8.380 nan 0.000 0.531 181 A N 1.490 124.328 122.820 0.031 0.000 2.489 181 A HA 0.519 4.838 4.320 -0.001 0.000 0.293 181 A C -1.804 175.810 177.584 0.051 0.000 1.004 181 A CA -0.657 51.403 52.037 0.038 0.000 0.626 181 A CB 0.448 19.471 19.000 0.039 0.000 1.345 181 A HN 0.276 nan 8.150 nan 0.000 0.447 182 I N 0.994 121.603 120.570 0.064 0.000 2.406 182 I HA 0.445 4.615 4.170 -0.001 0.000 0.290 182 I C -0.063 176.129 176.117 0.125 0.000 0.999 182 I CA -0.458 60.901 61.300 0.099 0.000 1.124 182 I CB 1.975 40.030 38.000 0.091 0.000 1.289 182 I HN 0.632 nan 8.210 nan 0.000 0.441 183 K N 8.883 129.366 120.400 0.139 0.000 2.367 183 K HA 0.521 4.841 4.320 -0.001 0.000 0.263 183 K C -2.695 173.971 176.600 0.109 0.000 1.000 183 K CA -1.562 54.789 56.287 0.107 0.000 0.891 183 K CB 1.728 34.269 32.500 0.069 0.000 1.117 183 K HN 0.225 nan 8.250 nan 0.000 0.443 184 P HA 0.167 nan 4.420 nan 0.000 0.284 184 P C -0.922 176.253 177.300 -0.209 0.000 1.258 184 P CA -0.492 62.523 63.100 -0.142 0.000 0.824 184 P CB 1.408 33.105 31.700 -0.005 0.000 1.038 185 T N 1.448 115.774 114.554 -0.379 0.000 2.811 185 T HA 0.163 4.513 4.350 -0.001 0.000 0.309 185 T C 1.465 176.048 174.700 -0.195 0.000 1.005 185 T CA -0.335 61.635 62.100 -0.217 0.000 0.955 185 T CB -0.042 68.712 68.868 -0.191 0.000 0.970 185 T HN 0.255 nan 8.240 nan 0.000 0.496 186 V N 1.258 121.110 119.914 -0.103 0.000 2.913 186 V HA 0.074 4.194 4.120 -0.001 0.000 0.260 186 V C 0.707 176.778 176.094 -0.039 0.000 1.098 186 V CA 0.705 62.969 62.300 -0.060 0.000 1.121 186 V CB -0.632 31.177 31.823 -0.024 0.000 0.714 186 V HN 0.550 nan 8.190 nan 0.000 0.487 187 E N 1.140 121.316 120.200 -0.040 0.000 2.324 187 E HA 0.490 4.840 4.350 -0.001 0.000 0.271 187 E C -0.564 176.030 176.600 -0.010 0.000 1.028 187 E CA 0.140 56.530 56.400 -0.017 0.000 0.890 187 E CB 1.390 31.083 29.700 -0.012 0.000 1.004 187 E HN 0.340 nan 8.360 nan 0.000 0.431 188 V N 5.901 125.822 119.914 0.012 0.000 2.487 188 V HA 0.407 4.527 4.120 -0.001 0.000 0.298 188 V C -1.593 174.525 176.094 0.041 0.000 1.028 188 V CA -1.471 60.851 62.300 0.036 0.000 0.860 188 V CB 1.395 33.250 31.823 0.052 0.000 0.991 188 V HN 0.740 nan 8.190 nan 0.000 0.427 189 P HA 0.358 nan 4.420 nan 0.000 0.279 189 P C -0.158 177.162 177.300 0.032 0.000 1.276 189 P CA -0.300 62.837 63.100 0.061 0.000 0.801 189 P CB 1.204 32.949 31.700 0.074 0.000 1.127 190 S N -1.182 114.533 115.700 0.025 0.000 2.593 190 S HA 0.027 4.496 4.470 -0.001 0.000 0.269 190 S C 1.488 176.066 174.600 -0.038 0.000 1.334 190 S CA 0.119 58.321 58.200 0.003 0.000 1.015 190 S CB 0.001 63.235 63.200 0.056 0.000 0.912 190 S HN 0.698 nan 8.310 nan 0.000 0.541 191 H N 2.163 121.157 119.070 -0.126 0.000 2.518 191 H HA -0.037 4.519 4.556 -0.001 0.000 0.289 191 H C 1.485 176.674 175.328 -0.233 0.000 1.051 191 H CA 2.230 58.161 56.048 -0.195 0.000 1.280 191 H CB -0.536 29.072 29.762 -0.256 0.000 1.380 191 H HN 0.740 nan 8.280 nan 0.000 0.566 192 H N 0.115 118.849 119.070 -0.560 0.000 2.321 192 H HA -0.061 4.495 4.556 -0.001 0.000 0.300 192 H C 2.503 177.735 175.328 -0.159 0.000 1.087 192 H CA 1.333 57.127 56.048 -0.424 0.000 1.319 192 H CB -0.727 28.776 29.762 -0.431 0.000 1.379 192 H HN 0.617 nan 8.280 nan 0.000 0.501 193 G N 2.358 111.153 108.800 -0.009 0.000 2.545 193 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 193 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 193 G C -0.504 174.404 174.900 0.013 0.000 1.218 193 G CA 1.035 46.133 45.100 -0.003 0.000 0.787 193 G HN 0.397 nan 8.290 nan 0.000 0.571 194 P HA -0.059 nan 4.420 nan 0.000 0.216 194 P C 0.807 178.131 177.300 0.039 0.000 1.150 194 P CA 1.422 64.541 63.100 0.032 0.000 0.837 194 P CB 0.027 31.747 31.700 0.033 0.000 0.786 195 D N -0.345 120.091 120.400 0.060 0.000 2.144 195 D HA -0.091 4.549 4.640 -0.001 0.000 0.199 195 D C 2.117 178.449 176.300 0.052 0.000 0.984 195 D CA 0.709 54.752 54.000 0.072 0.000 0.834 195 D CB -0.756 40.125 40.800 0.135 0.000 0.955 195 D HN -0.034 nan 8.370 nan 0.000 0.465 196 V N 0.723 120.659 119.914 0.036 0.000 2.343 196 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 196 V C 2.177 178.285 176.094 0.023 0.000 1.051 196 V CA 1.561 63.875 62.300 0.023 0.000 1.036 196 V CB -0.425 31.398 31.823 -0.001 0.000 0.654 196 V HN 0.239 nan 8.190 nan 0.000 0.451 197 Q N -0.172 119.642 119.800 0.023 0.000 2.500 197 Q HA -0.121 4.219 4.340 -0.001 0.000 0.213 197 Q C 2.017 178.033 176.000 0.026 0.000 0.974 197 Q CA 1.495 57.312 55.803 0.024 0.000 0.918 197 Q CB -0.169 28.584 28.738 0.025 0.000 0.980 197 Q HN 0.859 nan 8.270 nan 0.000 0.505 198 T N -4.335 110.237 114.554 0.029 0.000 3.100 198 T HA 0.117 4.466 4.350 -0.001 0.000 0.253 198 T C 1.440 176.160 174.700 0.033 0.000 1.118 198 T CA 0.121 62.239 62.100 0.031 0.000 1.058 198 T CB 0.368 69.257 68.868 0.034 0.000 0.953 198 T HN 0.005 nan 8.240 nan 0.000 0.515 199 V N 0.926 120.857 119.914 0.028 0.000 3.013 199 V HA 0.467 4.587 4.120 -0.001 0.000 0.238 199 V C 0.733 176.833 176.094 0.009 0.000 1.161 199 V CA 0.141 62.451 62.300 0.018 0.000 1.170 199 V CB 0.280 32.110 31.823 0.011 0.000 0.917 199 V HN 0.701 nan 8.190 nan 0.000 0.478 200 I N -1.118 119.461 120.570 0.015 0.000 2.769 200 I HA 0.603 4.773 4.170 -0.001 0.000 0.298 200 I C -3.064 173.066 176.117 0.022 0.000 1.128 200 I CA -2.476 58.835 61.300 0.018 0.000 1.031 200 I CB 2.689 40.702 38.000 0.022 0.000 1.235 200 I HN -0.067 nan 8.210 nan 0.000 0.423 201 P HA 0.475 nan 4.420 nan 0.000 0.286 201 P C -0.926 176.391 177.300 0.030 0.000 1.321 201 P CA -0.010 63.105 63.100 0.026 0.000 0.790 201 P CB 0.770 32.485 31.700 0.024 0.000 0.897 202 I N -0.170 120.418 120.570 0.030 0.000 2.984 202 I HA 0.481 4.650 4.170 -0.001 0.000 0.303 202 I C -1.090 175.050 176.117 0.037 0.000 1.381 202 I CA -1.246 60.074 61.300 0.033 0.000 0.988 202 I CB 2.220 40.234 38.000 0.023 0.000 1.307 202 I HN -0.044 nan 8.210 nan 0.000 0.460 203 N N 4.130 122.863 118.700 0.055 0.000 2.414 203 N HA 0.658 5.397 4.740 -0.001 0.000 0.256 203 N C -1.090 174.416 175.510 -0.007 0.000 1.029 203 N CA -0.090 53.020 53.050 0.100 0.000 0.948 203 N CB 2.125 40.743 38.487 0.219 0.000 1.102 203 N HN 0.707 nan 8.380 nan 0.000 0.496 204 I N 0.439 121.001 120.570 -0.013 0.000 2.841 204 I HA 0.296 4.466 4.170 -0.001 0.000 0.298 204 I C -1.405 174.703 176.117 -0.016 0.000 1.304 204 I CA -0.569 60.645 61.300 -0.144 0.000 1.019 204 I CB 2.189 40.120 38.000 -0.114 0.000 1.282 204 I HN 0.334 nan 8.210 nan 0.000 0.432 205 E N 4.381 124.571 120.200 -0.018 0.000 2.292 205 E HA 0.530 4.880 4.350 -0.001 0.000 0.272 205 E C -1.384 175.286 176.600 0.118 0.000 0.881 205 E CA -0.748 55.734 56.400 0.137 0.000 0.754 205 E CB 2.475 32.353 29.700 0.297 0.000 1.201 205 E HN 0.658 nan 8.360 nan 0.000 0.425 206 T N -0.363 114.230 114.554 0.066 0.000 2.901 206 T HA 0.784 5.134 4.350 -0.001 0.000 0.293 206 T C -0.336 174.379 174.700 0.024 0.000 1.084 206 T CA -0.865 61.208 62.100 -0.045 0.000 1.008 206 T CB 1.398 70.209 68.868 -0.095 0.000 1.170 206 T HN 0.346 nan 8.240 nan 0.000 0.509 207 M N 0.888 120.466 119.600 -0.036 0.000 2.550 207 M HA 0.740 5.220 4.480 -0.001 0.000 0.292 207 M C -1.089 175.173 176.300 -0.063 0.000 1.221 207 M CA -0.828 54.472 55.300 -0.000 0.000 0.873 207 M CB 2.697 35.393 32.600 0.160 0.000 1.727 207 M HN 1.065 nan 8.290 nan 0.000 0.459 208 A N 1.642 124.321 122.820 -0.236 0.000 2.515 208 A HA 0.992 5.311 4.320 -0.001 0.000 0.296 208 A C -1.880 175.372 177.584 -0.553 0.000 1.094 208 A CA -0.472 51.452 52.037 -0.189 0.000 0.718 208 A CB 1.273 20.239 19.000 -0.058 0.000 1.307 208 A HN 0.664 nan 8.150 nan 0.000 0.408 209 F N -0.345 119.605 119.950 0.001 0.000 2.626 209 F HA 0.627 5.154 4.527 -0.000 0.000 0.311 209 F C -0.226 175.592 175.800 0.031 0.000 1.088 209 F CA -0.817 57.196 58.000 0.020 0.000 0.949 209 F CB 2.316 41.325 39.000 0.015 0.000 1.322 209 F HN 0.351 nan 8.300 nan 0.000 0.461 210 V N 2.804 122.844 119.914 0.210 0.000 2.495 210 V HA 0.795 4.915 4.120 -0.001 0.000 0.298 210 V C -0.769 175.412 176.094 0.144 0.000 1.031 210 V CA -0.724 61.667 62.300 0.153 0.000 0.871 210 V CB 1.931 33.820 31.823 0.109 0.000 0.988 210 V HN 0.689 nan 8.190 nan 0.000 0.432 211 V N 2.989 122.976 119.914 0.120 0.000 3.102 211 V HA 0.753 4.872 4.120 -0.001 0.000 0.312 211 V C -2.686 173.449 176.094 0.068 0.000 1.135 211 V CA -2.538 59.813 62.300 0.086 0.000 1.022 211 V CB 2.446 34.310 31.823 0.069 0.000 1.056 211 V HN 0.669 nan 8.190 nan 0.000 0.436 212 P HA 0.283 nan 4.420 nan 0.000 0.244 212 P C -0.313 177.005 177.300 0.031 0.000 1.769 212 P CA 0.543 63.666 63.100 0.039 0.000 1.102 212 P CB -0.071 31.648 31.700 0.031 0.000 1.937 213 T N 0.121 114.695 114.554 0.034 0.000 2.868 213 T HA 0.468 4.817 4.350 -0.001 0.000 0.306 213 T C 0.845 175.554 174.700 0.015 0.000 1.224 213 T CA -0.169 61.944 62.100 0.021 0.000 1.012 213 T CB 1.503 70.383 68.868 0.021 0.000 1.221 213 T HN 0.174 nan 8.240 nan 0.000 0.499 214 T N 0.896 115.451 114.554 0.002 0.000 2.959 214 T HA 0.298 4.648 4.350 -0.001 0.000 0.254 214 T C 1.880 176.562 174.700 -0.030 0.000 1.003 214 T CA -0.133 61.962 62.100 -0.008 0.000 0.950 214 T CB -0.177 68.692 68.868 0.003 0.000 1.090 214 T HN 0.439 nan 8.240 nan 0.000 0.503 215 L N 0.619 121.821 121.223 -0.033 0.000 1.973 215 L HA 0.282 4.622 4.340 -0.001 0.000 0.208 215 L C 1.185 178.011 176.870 -0.073 0.000 1.073 215 L CA 1.144 55.953 54.840 -0.052 0.000 0.746 215 L CB -0.461 41.568 42.059 -0.049 0.000 0.891 215 L HN 0.417 nan 8.230 nan 0.000 0.433 216 M N -3.007 116.536 119.600 -0.094 0.000 2.682 216 M HA 0.436 4.915 4.480 -0.001 0.000 0.272 216 M C -1.224 174.993 176.300 -0.139 0.000 1.232 216 M CA -0.845 54.372 55.300 -0.139 0.000 0.849 216 M CB 2.118 34.669 32.600 -0.081 0.000 1.695 216 M HN -0.144 nan 8.290 nan 0.000 0.481 217 H N 0.169 119.223 119.070 -0.026 0.000 2.508 217 H HA 0.734 5.289 4.556 -0.001 0.000 0.358 217 H C -0.923 174.318 175.328 -0.145 0.000 1.212 217 H CA -0.499 55.510 56.048 -0.064 0.000 1.356 217 H CB 1.869 31.586 29.762 -0.075 0.000 1.525 217 H HN 0.401 nan 8.280 nan 0.000 0.578 218 V N 1.559 121.479 119.914 0.011 0.000 2.789 218 V HA 0.205 4.324 4.120 -0.001 0.000 0.311 218 V C -0.601 175.455 176.094 -0.064 0.000 1.073 218 V CA -0.694 61.581 62.300 -0.042 0.000 0.921 218 V CB 1.970 33.832 31.823 0.064 0.000 1.009 218 V HN 0.789 nan 8.190 nan 0.000 0.426 219 H N 1.279 120.371 119.070 0.036 0.000 2.466 219 H HA 0.502 5.058 4.556 -0.000 0.000 0.338 219 H C -0.366 174.910 175.328 -0.087 0.000 1.091 219 H CA -0.431 55.579 56.048 -0.063 0.000 1.207 219 H CB 1.813 31.517 29.762 -0.096 0.000 1.466 219 H HN 0.563 nan 8.280 nan 0.000 0.493 220 S N 3.289 118.985 115.700 -0.007 0.000 2.423 220 S HA 0.310 4.780 4.470 -0.001 0.000 0.317 220 S C -0.575 173.929 174.600 -0.160 0.000 1.065 220 S CA -0.733 57.429 58.200 -0.063 0.000 1.111 220 S CB -0.144 63.022 63.200 -0.056 0.000 0.968 220 S HN 0.361 nan 8.310 nan 0.000 0.474 221 V N 6.748 126.509 119.914 -0.255 0.000 2.435 221 V HA 0.602 4.722 4.120 -0.001 0.000 0.290 221 V C 0.100 176.061 176.094 -0.223 0.000 1.030 221 V CA -0.707 61.359 62.300 -0.390 0.000 0.881 221 V CB 1.673 32.960 31.823 -0.892 0.000 0.983 221 V HN 0.822 nan 8.190 nan 0.000 0.445 222 M N 5.548 125.057 119.600 -0.153 0.000 2.326 222 M HA 0.658 5.138 4.480 -0.001 0.000 0.306 222 M C -1.988 174.218 176.300 -0.156 0.000 1.054 222 M CA -0.468 54.729 55.300 -0.172 0.000 0.922 222 M CB 1.933 34.529 32.600 -0.006 0.000 1.632 222 M HN 0.450 nan 8.290 nan 0.000 0.436 223 V N 4.178 123.974 119.914 -0.196 0.000 2.483 223 V HA 0.353 4.473 4.120 -0.001 0.000 0.297 223 V C -0.339 175.713 176.094 -0.070 0.000 1.027 223 V CA -0.806 61.448 62.300 -0.077 0.000 0.855 223 V CB 1.818 33.656 31.823 0.026 0.000 0.995 223 V HN 0.874 nan 8.190 nan 0.000 0.424 224 E N 4.745 124.960 120.200 0.026 0.000 2.223 224 E HA 0.423 4.773 4.350 -0.001 0.000 0.282 224 E C -0.922 175.720 176.600 0.071 0.000 1.046 224 E CA -0.405 56.033 56.400 0.063 0.000 0.857 224 E CB 0.747 30.547 29.700 0.168 0.000 1.055 224 E HN 0.576 nan 8.360 nan 0.000 0.409 225 L N 4.982 126.236 121.223 0.053 0.000 2.375 225 L HA 0.265 4.605 4.340 -0.001 0.000 0.271 225 L C 1.156 178.076 176.870 0.083 0.000 1.107 225 L CA -0.124 54.764 54.840 0.080 0.000 0.806 225 L CB 0.970 43.069 42.059 0.067 0.000 1.146 225 L HN 0.652 nan 8.230 nan 0.000 0.447 226 K N 0.276 120.735 120.400 0.099 0.000 2.438 226 K HA 0.352 4.672 4.320 -0.001 0.000 0.206 226 K C -0.202 176.438 176.600 0.067 0.000 1.081 226 K CA -0.350 55.978 56.287 0.069 0.000 1.053 226 K CB 0.796 33.328 32.500 0.053 0.000 0.908 226 K HN 0.407 nan 8.250 nan 0.000 0.556 227 K N 1.947 122.417 120.400 0.117 0.000 2.532 227 K HA 0.347 4.667 4.320 -0.001 0.000 0.265 227 K C -2.926 173.787 176.600 0.188 0.000 0.948 227 K CA -2.163 54.202 56.287 0.130 0.000 0.842 227 K CB 2.260 34.814 32.500 0.090 0.000 1.392 227 K HN -0.099 nan 8.250 nan 0.000 0.436 228 P HA 0.093 nan 4.420 nan 0.000 0.265 228 P C -1.070 176.296 177.300 0.111 0.000 1.193 228 P CA -0.234 62.926 63.100 0.101 0.000 0.765 228 P CB 0.598 32.339 31.700 0.070 0.000 0.823 229 L N 2.698 123.924 121.223 0.005 0.000 2.545 229 L HA 0.554 4.894 4.340 -0.001 0.000 0.258 229 L C -0.562 176.245 176.870 -0.106 0.000 0.942 229 L CA -0.050 54.710 54.840 -0.134 0.000 0.855 229 L CB 2.226 44.097 42.059 -0.313 0.000 1.374 229 L HN 0.620 nan 8.230 nan 0.000 0.411 230 T N -0.386 114.091 114.554 -0.129 0.000 2.942 230 T HA 0.387 4.737 4.350 -0.001 0.000 0.289 230 T C 0.759 175.388 174.700 -0.118 0.000 1.044 230 T CA -0.099 61.949 62.100 -0.087 0.000 1.023 230 T CB 1.730 70.561 68.868 -0.061 0.000 1.123 230 T HN 0.837 nan 8.240 nan 0.000 0.512 231 K N 0.418 120.775 120.400 -0.072 0.000 2.009 231 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 231 K C 1.346 177.881 176.600 -0.108 0.000 1.049 231 K CA 2.139 58.382 56.287 -0.074 0.000 0.929 231 K CB -0.491 31.998 32.500 -0.018 0.000 0.714 231 K HN 0.610 nan 8.250 nan 0.000 0.440 232 D N 1.177 121.529 120.400 -0.080 0.000 2.133 232 D HA -0.180 4.460 4.640 -0.001 0.000 0.195 232 D C 1.662 177.890 176.300 -0.120 0.000 0.997 232 D CA 1.382 55.334 54.000 -0.079 0.000 0.840 232 D CB -0.459 40.310 40.800 -0.052 0.000 0.947 232 D HN 0.336 nan 8.370 nan 0.000 0.452 233 D N 0.028 120.342 120.400 -0.144 0.000 2.104 233 D HA -0.109 4.531 4.640 -0.001 0.000 0.194 233 D C 2.330 178.463 176.300 -0.279 0.000 0.994 233 D CA 0.495 54.384 54.000 -0.185 0.000 0.830 233 D CB -0.333 40.339 40.800 -0.214 0.000 0.959 233 D HN 0.092 nan 8.370 nan 0.000 0.452 234 V N 1.184 120.880 119.914 -0.364 0.000 2.295 234 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 234 V C 2.558 178.286 176.094 -0.610 0.000 1.049 234 V CA 1.098 63.037 62.300 -0.602 0.000 1.024 234 V CB -0.414 31.026 31.823 -0.638 0.000 0.648 234 V HN 0.185 nan 8.190 nan 0.000 0.447 235 I N 0.222 120.592 120.570 -0.333 0.000 2.118 235 I HA -0.303 3.867 4.170 -0.001 0.000 0.241 235 I C 2.540 178.584 176.117 -0.122 0.000 1.070 235 I CA 2.211 63.410 61.300 -0.169 0.000 1.327 235 I CB -0.562 37.393 38.000 -0.075 0.000 1.034 235 I HN 0.417 nan 8.210 nan 0.000 0.405 236 D N 1.212 121.536 120.400 -0.126 0.000 2.123 236 D HA -0.188 4.452 4.640 -0.001 0.000 0.196 236 D C 2.281 178.538 176.300 -0.070 0.000 0.992 236 D CA 1.475 55.427 54.000 -0.081 0.000 0.833 236 D CB 0.043 40.798 40.800 -0.076 0.000 0.954 236 D HN 0.335 nan 8.370 nan 0.000 0.455 237 I N -0.020 120.468 120.570 -0.137 0.000 2.179 237 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 237 I C 2.442 178.603 176.117 0.075 0.000 1.088 237 I CA 0.935 62.187 61.300 -0.080 0.000 1.357 237 I CB -0.414 37.476 38.000 -0.184 0.000 1.051 237 I HN 0.021 nan 8.210 nan 0.000 0.409 238 F N 0.808 120.708 119.950 -0.082 0.000 2.186 238 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 238 F C 2.480 178.244 175.800 -0.060 0.000 1.090 238 F CA 0.572 58.526 58.000 -0.078 0.000 1.307 238 F CB -0.216 38.718 39.000 -0.111 0.000 1.019 238 F HN 0.096 nan 8.300 nan 0.000 0.489 239 E N 0.101 120.376 120.200 0.125 0.000 2.265 239 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 239 E C 0.809 177.427 176.600 0.029 0.000 0.996 239 E CA 0.650 57.075 56.400 0.042 0.000 0.832 239 E CB -0.063 29.640 29.700 0.005 0.000 0.756 239 E HN 0.334 nan 8.360 nan 0.000 0.491 240 N N 0.502 119.227 118.700 0.043 0.000 2.234 240 N HA -0.007 4.733 4.740 -0.001 0.000 0.227 240 N C -0.413 175.121 175.510 0.040 0.000 1.151 240 N CA 0.229 53.291 53.050 0.019 0.000 0.865 240 N CB 1.243 39.725 38.487 -0.009 0.000 1.066 240 N HN 0.024 nan 8.380 nan 0.000 0.515 241 T N -1.639 112.965 114.554 0.084 0.000 2.779 241 T HA 0.221 4.571 4.350 -0.001 0.000 0.280 241 T C 0.232 174.995 174.700 0.104 0.000 0.987 241 T CA -0.404 61.763 62.100 0.111 0.000 0.966 241 T CB 1.962 70.918 68.868 0.146 0.000 0.933 241 T HN -0.117 nan 8.240 nan 0.000 0.442 242 T N 3.099 117.750 114.554 0.161 0.000 2.937 242 T HA 0.167 4.516 4.350 -0.001 0.000 0.316 242 T C 0.877 175.645 174.700 0.114 0.000 1.079 242 T CA 0.412 62.609 62.100 0.163 0.000 1.131 242 T CB -0.265 68.776 68.868 0.288 0.000 1.000 242 T HN 0.909 nan 8.240 nan 0.000 0.549 243 R N 0.014 120.573 120.500 0.099 0.000 3.770 243 R HA -0.119 4.220 4.340 -0.001 0.000 0.305 243 R C -0.912 175.423 176.300 0.059 0.000 1.184 243 R CA 0.316 56.471 56.100 0.092 0.000 0.823 243 R CB -2.275 28.081 30.300 0.094 0.000 1.285 243 R HN 0.336 nan 8.270 nan 0.000 0.499 244 V N 1.283 121.212 119.914 0.025 0.000 2.686 244 V HA 0.558 4.678 4.120 -0.001 0.000 0.306 244 V C -0.118 175.947 176.094 -0.047 0.000 1.065 244 V CA -0.695 61.582 62.300 -0.038 0.000 0.894 244 V CB 2.307 34.060 31.823 -0.117 0.000 1.004 244 V HN 0.105 nan 8.190 nan 0.000 0.424 245 L N 4.888 126.072 121.223 -0.065 0.000 2.381 245 L HA 0.628 4.968 4.340 -0.001 0.000 0.268 245 L C -0.931 175.813 176.870 -0.209 0.000 0.997 245 L CA -0.649 54.090 54.840 -0.169 0.000 0.818 245 L CB 2.331 44.238 42.059 -0.255 0.000 1.310 245 L HN 0.404 nan 8.230 nan 0.000 0.416 246 L N 2.390 123.433 121.223 -0.300 0.000 2.275 246 L HA 0.474 4.813 4.340 -0.001 0.000 0.288 246 L C -1.056 175.527 176.870 -0.477 0.000 1.046 246 L CA -0.168 54.541 54.840 -0.219 0.000 0.805 246 L CB 0.945 42.948 42.059 -0.093 0.000 1.193 246 L HN 0.330 nan 8.230 nan 0.000 0.426 247 F N 1.088 120.800 119.950 -0.398 0.000 2.495 247 F HA 0.384 4.911 4.527 -0.000 0.000 0.327 247 F C 0.283 176.010 175.800 -0.123 0.000 1.103 247 F CA -0.722 56.961 58.000 -0.529 0.000 0.949 247 F CB 1.724 40.086 39.000 -1.065 0.000 1.142 247 F HN 0.384 nan 8.300 nan 0.000 0.457 248 E N 2.647 123.011 120.200 0.274 0.000 2.134 248 E HA 0.155 4.505 4.350 -0.001 0.000 0.278 248 E C 0.626 177.520 176.600 0.491 0.000 0.959 248 E CA -0.665 55.939 56.400 0.340 0.000 0.783 248 E CB 1.696 31.527 29.700 0.219 0.000 1.095 248 E HN 0.398 nan 8.360 nan 0.000 0.399 249 K N 2.845 123.523 120.400 0.463 0.000 2.097 249 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 249 K C 1.039 177.769 176.600 0.217 0.000 1.049 249 K CA 1.417 57.938 56.287 0.391 0.000 0.933 249 K CB 0.257 32.917 32.500 0.267 0.000 0.717 249 K HN 0.432 nan 8.250 nan 0.000 0.442 250 E N 0.624 120.929 120.200 0.174 0.000 2.333 250 E HA -0.122 4.228 4.350 -0.001 0.000 0.198 250 E C 1.353 177.999 176.600 0.076 0.000 1.007 250 E CA 0.840 57.301 56.400 0.102 0.000 0.845 250 E CB 0.037 29.789 29.700 0.086 0.000 0.766 250 E HN 0.329 nan 8.360 nan 0.000 0.507 251 K N -0.771 119.693 120.400 0.106 0.000 2.404 251 K HA 0.135 4.455 4.320 -0.001 0.000 0.194 251 K C 0.825 177.343 176.600 -0.137 0.000 1.023 251 K CA 0.493 56.796 56.287 0.028 0.000 1.094 251 K CB 0.751 33.316 32.500 0.109 0.000 0.841 251 K HN 0.182 nan 8.250 nan 0.000 0.523 252 G N 0.921 109.660 108.800 -0.102 0.000 2.192 252 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.193 252 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.193 252 G C -0.098 174.658 174.900 -0.239 0.000 0.999 252 G CA -0.720 44.262 45.100 -0.196 0.000 0.659 252 G HN 0.213 nan 8.290 nan 0.000 0.503 253 F N 2.410 122.468 119.950 0.179 0.000 2.605 253 F HA 0.333 4.860 4.527 -0.000 0.000 0.352 253 F C 1.199 177.213 175.800 0.357 0.000 1.236 253 F CA -0.548 57.590 58.000 0.231 0.000 1.267 253 F CB 0.626 39.752 39.000 0.210 0.000 1.632 253 F HN -0.069 nan 8.300 nan 0.000 0.639 254 D N -0.116 120.461 120.400 0.294 0.000 2.194 254 D HA -0.052 4.588 4.640 -0.001 0.000 0.204 254 D C 1.164 177.572 176.300 0.181 0.000 0.964 254 D CA 0.951 55.063 54.000 0.186 0.000 0.846 254 D CB 0.275 41.119 40.800 0.074 0.000 0.962 254 D HN 0.451 nan 8.370 nan 0.000 0.490 255 S N -2.134 113.743 115.700 0.294 0.000 2.752 255 S HA 0.247 4.716 4.470 -0.001 0.000 0.284 255 S C 1.037 175.855 174.600 0.364 0.000 1.189 255 S CA -0.029 58.338 58.200 0.278 0.000 0.835 255 S CB 1.125 64.390 63.200 0.109 0.000 1.192 255 S HN 0.005 nan 8.310 nan 0.000 0.506 256 T N -1.370 113.344 114.554 0.267 0.000 2.881 256 T HA 0.036 4.386 4.350 -0.001 0.000 0.270 256 T C 1.980 176.705 174.700 0.041 0.000 1.068 256 T CA 1.355 63.534 62.100 0.132 0.000 1.131 256 T CB -1.015 67.906 68.868 0.088 0.000 0.871 256 T HN 1.077 nan 8.240 nan 0.000 0.479 257 A N 1.724 124.582 122.820 0.063 0.000 1.902 257 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 257 A C 2.411 180.031 177.584 0.061 0.000 1.181 257 A CA 1.643 53.703 52.037 0.038 0.000 0.623 257 A CB -0.779 18.244 19.000 0.038 0.000 0.818 257 A HN 0.512 nan 8.150 nan 0.000 0.443 258 Q N -0.377 119.494 119.800 0.119 0.000 2.172 258 Q HA 0.012 4.352 4.340 -0.001 0.000 0.200 258 Q C 1.909 178.084 176.000 0.292 0.000 0.964 258 Q CA 0.912 56.830 55.803 0.192 0.000 0.855 258 Q CB -0.232 28.623 28.738 0.195 0.000 0.918 258 Q HN 0.629 nan 8.270 nan 0.000 0.444 259 I N 0.230 120.839 120.570 0.065 0.000 2.142 259 I HA -0.237 3.933 4.170 -0.001 0.000 0.240 259 I C 1.909 177.951 176.117 -0.125 0.000 1.078 259 I CA 1.247 62.334 61.300 -0.355 0.000 1.343 259 I CB -0.870 36.728 38.000 -0.670 0.000 1.046 259 I HN 0.238 nan 8.210 nan 0.000 0.405 260 I N 0.803 121.313 120.570 -0.100 0.000 2.361 260 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 260 I C 2.500 178.625 176.117 0.013 0.000 1.133 260 I CA 1.274 62.514 61.300 -0.100 0.000 1.413 260 I CB -1.165 36.749 38.000 -0.144 0.000 1.073 260 I HN 0.264 nan 8.210 nan 0.000 0.424 261 E N 1.011 121.263 120.200 0.087 0.000 2.153 261 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 261 E C 2.107 178.830 176.600 0.205 0.000 0.988 261 E CA 1.174 57.648 56.400 0.122 0.000 0.811 261 E CB -0.521 29.257 29.700 0.129 0.000 0.746 261 E HN 0.397 nan 8.360 nan 0.000 0.466 262 F N 0.367 120.422 119.950 0.175 0.000 2.134 262 F HA -0.086 4.441 4.527 -0.001 0.000 0.299 262 F C 1.982 177.860 175.800 0.130 0.000 1.097 262 F CA 1.642 59.785 58.000 0.239 0.000 1.264 262 F CB -0.573 38.666 39.000 0.399 0.000 1.001 262 F HN 0.101 nan 8.300 nan 0.000 0.479 263 A N 0.728 123.594 122.820 0.077 0.000 1.930 263 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 263 A C 2.359 179.902 177.584 -0.068 0.000 1.175 263 A CA 1.269 53.270 52.037 -0.060 0.000 0.627 263 A CB -0.602 18.379 19.000 -0.032 0.000 0.815 263 A HN 0.420 nan 8.150 nan 0.000 0.443 264 R N -0.326 120.163 120.500 -0.019 0.000 2.075 264 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 264 R C 1.424 177.768 176.300 0.073 0.000 1.126 264 R CA 1.428 57.536 56.100 0.013 0.000 0.963 264 R CB -0.467 29.841 30.300 0.012 0.000 0.858 264 R HN 0.422 nan 8.270 nan 0.000 0.435 265 D N 0.924 121.334 120.400 0.017 0.000 2.178 265 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 265 D C 1.817 178.035 176.300 -0.138 0.000 0.980 265 D CA 0.932 54.927 54.000 -0.009 0.000 0.842 265 D CB -0.053 40.718 40.800 -0.048 0.000 0.948 265 D HN 0.161 nan 8.370 nan 0.000 0.472 266 L N -0.574 120.513 121.223 -0.227 0.000 2.465 266 L HA -0.075 4.265 4.340 -0.001 0.000 0.224 266 L C 0.128 176.955 176.870 -0.071 0.000 1.145 266 L CA 0.395 55.081 54.840 -0.257 0.000 0.834 266 L CB -0.319 41.556 42.059 -0.307 0.000 0.944 266 L HN 0.177 nan 8.230 nan 0.000 0.451 267 H N -1.180 117.830 119.070 -0.099 0.000 2.936 267 H HA -0.114 4.442 4.556 -0.001 0.000 0.276 267 H C 0.407 175.698 175.328 -0.061 0.000 1.216 267 H CA 0.016 56.022 56.048 -0.070 0.000 1.132 267 H CB -1.565 28.164 29.762 -0.055 0.000 1.303 267 H HN 0.171 nan 8.280 nan 0.000 0.370 268 R N 2.318 122.850 120.500 0.054 0.000 2.640 268 R HA 0.011 4.351 4.340 -0.001 0.000 0.270 268 R C 0.894 177.192 176.300 -0.004 0.000 1.024 268 R CA 0.064 56.186 56.100 0.037 0.000 1.085 268 R CB 0.353 30.656 30.300 0.006 0.000 0.963 268 R HN 0.449 nan 8.270 nan 0.000 0.426 269 E N 3.828 124.011 120.200 -0.028 0.000 2.480 269 E HA -0.200 4.149 4.350 -0.001 0.000 0.258 269 E C -0.013 176.622 176.600 0.058 0.000 0.984 269 E CA -0.007 56.270 56.400 -0.204 0.000 0.930 269 E CB 0.270 29.704 29.700 -0.444 0.000 0.936 269 E HN 0.554 nan 8.360 nan 0.000 0.466 270 W N 2.493 123.734 121.300 -0.097 0.000 4.233 270 W HA -0.322 4.337 4.660 -0.001 0.000 0.328 270 W C 0.519 177.015 176.519 -0.039 0.000 1.212 270 W CA 1.334 58.643 57.345 -0.060 0.000 0.752 270 W CB -2.564 26.860 29.460 -0.060 0.000 2.277 270 W HN 1.041 nan 8.180 nan 0.000 1.465 271 N N -1.242 117.520 118.700 0.103 0.000 2.735 271 N HA -0.245 4.494 4.740 -0.001 0.000 0.248 271 N C -0.317 175.200 175.510 0.012 0.000 1.083 271 N CA 1.435 54.496 53.050 0.018 0.000 0.703 271 N CB -1.874 36.595 38.487 -0.030 0.000 1.005 271 N HN 0.177 nan 8.380 nan 0.000 0.550 272 N N 1.109 119.839 118.700 0.049 0.000 2.468 272 N HA 0.120 4.860 4.740 -0.001 0.000 0.265 272 N C 0.070 175.455 175.510 -0.208 0.000 1.199 272 N CA -0.026 52.975 53.050 -0.083 0.000 0.928 272 N CB 0.668 38.832 38.487 -0.537 0.000 1.059 272 N HN 0.399 nan 8.380 nan 0.000 0.467 273 L N 4.670 125.942 121.223 0.081 0.000 2.435 273 L HA 0.216 4.555 4.340 -0.001 0.000 0.253 273 L C -0.054 176.852 176.870 0.060 0.000 1.087 273 L CA -0.433 54.439 54.840 0.053 0.000 0.950 273 L CB -0.117 41.972 42.059 0.050 0.000 1.304 273 L HN 0.581 nan 8.230 nan 0.000 0.453 274 Y N 1.087 121.499 120.300 0.187 0.000 2.274 274 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 274 Y C 1.568 177.532 175.900 0.108 0.000 1.145 274 Y CA 0.611 58.788 58.100 0.127 0.000 1.203 274 Y CB -0.076 38.456 38.460 0.121 0.000 0.984 274 Y HN 0.514 nan 8.280 nan 0.000 0.533 275 E N 1.110 121.464 120.200 0.257 0.000 2.349 275 E HA 0.125 4.474 4.350 -0.001 0.000 0.265 275 E C -0.255 176.410 176.600 0.107 0.000 1.064 275 E CA -0.472 56.031 56.400 0.171 0.000 0.886 275 E CB 1.414 31.211 29.700 0.162 0.000 1.036 275 E HN -0.003 nan 8.360 nan 0.000 0.413 276 I N 1.150 121.757 120.570 0.062 0.000 2.529 276 I HA 0.150 4.319 4.170 -0.001 0.000 0.284 276 I C 0.403 176.504 176.117 -0.026 0.000 1.082 276 I CA -0.456 60.852 61.300 0.013 0.000 1.406 276 I CB 0.378 38.379 38.000 0.003 0.000 1.405 276 I HN 0.602 nan 8.210 nan 0.000 0.548 277 A N 7.033 129.793 122.820 -0.101 0.000 2.292 277 A HA 0.687 5.006 4.320 -0.001 0.000 0.319 277 A C -0.501 176.959 177.584 -0.207 0.000 1.206 277 A CA -0.450 51.479 52.037 -0.180 0.000 0.835 277 A CB 0.985 19.638 19.000 -0.577 0.000 1.164 277 A HN 0.458 nan 8.150 nan 0.000 0.505 278 V N 2.908 122.749 119.914 -0.122 0.000 2.531 278 V HA 0.260 4.380 4.120 -0.001 0.000 0.301 278 V C -0.718 175.402 176.094 0.043 0.000 1.034 278 V CA -0.697 61.605 62.300 0.003 0.000 0.865 278 V CB 1.613 33.432 31.823 -0.007 0.000 0.995 278 V HN 0.924 nan 8.190 nan 0.000 0.424 279 W N 4.518 125.899 121.300 0.135 0.000 2.485 279 W HA 0.190 4.850 4.660 -0.000 0.000 0.315 279 W C 1.337 177.944 176.519 0.147 0.000 1.304 279 W CA -0.227 57.198 57.345 0.134 0.000 1.345 279 W CB 0.690 30.215 29.460 0.108 0.000 1.368 279 W HN 0.795 nan 8.180 nan 0.000 0.497 280 K N 2.279 122.847 120.400 0.280 0.000 2.044 280 K HA -0.265 4.054 4.320 -0.001 0.000 0.210 280 K C 1.268 177.993 176.600 0.208 0.000 1.049 280 K CA 2.177 58.586 56.287 0.203 0.000 0.927 280 K CB 0.269 32.844 32.500 0.127 0.000 0.713 280 K HN 0.269 nan 8.250 nan 0.000 0.443 281 E N 0.069 120.406 120.200 0.228 0.000 2.333 281 E HA -0.128 4.221 4.350 -0.001 0.000 0.198 281 E C 1.820 178.519 176.600 0.164 0.000 1.007 281 E CA 1.291 57.793 56.400 0.170 0.000 0.845 281 E CB 0.037 29.828 29.700 0.153 0.000 0.766 281 E HN 0.456 nan 8.360 nan 0.000 0.507 282 S N 0.088 115.929 115.700 0.234 0.000 2.496 282 S HA 0.013 4.483 4.470 -0.001 0.000 0.224 282 S C 0.901 175.651 174.600 0.249 0.000 0.996 282 S CA -0.178 58.152 58.200 0.216 0.000 0.927 282 S CB -0.285 63.077 63.200 0.270 0.000 0.774 282 S HN 0.110 nan 8.310 nan 0.000 0.524 283 I N 3.190 123.911 120.570 0.252 0.000 2.587 283 I HA 0.264 4.434 4.170 -0.001 0.000 0.284 283 I C 0.142 176.360 176.117 0.168 0.000 1.134 283 I CA -0.021 61.417 61.300 0.229 0.000 1.410 283 I CB -0.070 38.008 38.000 0.130 0.000 1.392 283 I HN 0.222 nan 8.210 nan 0.000 0.545 284 N N 6.856 125.688 118.700 0.219 0.000 2.504 284 N HA 0.546 5.285 4.740 -0.001 0.000 0.268 284 N C -1.409 174.268 175.510 0.278 0.000 1.184 284 N CA -0.534 52.630 53.050 0.189 0.000 0.875 284 N CB 2.114 40.688 38.487 0.145 0.000 1.630 284 N HN 0.371 nan 8.380 nan 0.000 0.486 285 I N 1.845 122.529 120.570 0.191 0.000 2.406 285 I HA 0.378 4.548 4.170 -0.001 0.000 0.290 285 I C -0.313 175.925 176.117 0.202 0.000 0.999 285 I CA -0.720 60.695 61.300 0.192 0.000 1.124 285 I CB 1.604 39.649 38.000 0.075 0.000 1.289 285 I HN 0.071 nan 8.210 nan 0.000 0.441 286 K N 4.852 125.432 120.400 0.299 0.000 2.535 286 K HA 0.507 4.827 4.320 -0.001 0.000 0.253 286 K C 0.357 177.070 176.600 0.188 0.000 0.953 286 K CA -0.047 56.381 56.287 0.236 0.000 0.863 286 K CB 1.767 34.434 32.500 0.278 0.000 1.111 286 K HN 0.907 nan 8.250 nan 0.000 0.431 287 G N 4.223 113.090 108.800 0.112 0.000 2.602 287 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.310 287 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.310 287 G C 0.517 175.459 174.900 0.070 0.000 1.183 287 G CA 0.482 45.632 45.100 0.083 0.000 0.979 287 G HN 0.590 nan 8.290 nan 0.000 0.545 288 N N 1.830 120.568 118.700 0.063 0.000 2.320 288 N HA 0.345 5.084 4.740 -0.001 0.000 0.237 288 N C 0.015 175.535 175.510 0.016 0.000 1.129 288 N CA 0.066 53.141 53.050 0.042 0.000 0.854 288 N CB 0.141 38.652 38.487 0.040 0.000 1.083 288 N HN 0.532 nan 8.380 nan 0.000 0.504 289 R N 0.235 120.735 120.500 0.000 0.000 2.574 289 R HA 0.387 4.727 4.340 -0.001 0.000 0.288 289 R C -1.493 174.652 176.300 -0.258 0.000 1.004 289 R CA -1.033 54.966 56.100 -0.168 0.000 0.895 289 R CB 1.779 31.920 30.300 -0.264 0.000 1.191 289 R HN -0.031 nan 8.270 nan 0.000 0.444 290 L N 2.359 123.401 121.223 -0.302 0.000 2.325 290 L HA 0.640 4.979 4.340 -0.001 0.000 0.279 290 L C -1.514 175.156 176.870 -0.333 0.000 1.054 290 L CA -0.117 54.635 54.840 -0.146 0.000 0.804 290 L CB 0.776 42.824 42.059 -0.019 0.000 1.200 290 L HN 0.511 nan 8.230 nan 0.000 0.436 291 F N 4.841 124.897 119.950 0.177 0.000 2.576 291 F HA 0.726 5.253 4.527 -0.000 0.000 0.313 291 F C -0.736 175.249 175.800 0.309 0.000 1.078 291 F CA -0.506 57.596 58.000 0.171 0.000 0.921 291 F CB 1.715 40.775 39.000 0.101 0.000 1.232 291 F HN 0.583 nan 8.300 nan 0.000 0.459 292 Y N -0.353 120.122 120.300 0.292 0.000 2.677 292 Y HA 0.805 5.355 4.550 -0.000 0.000 0.334 292 Y C -2.127 173.914 175.900 0.235 0.000 1.196 292 Y CA -1.983 56.275 58.100 0.263 0.000 1.059 292 Y CB 1.077 39.723 38.460 0.310 0.000 1.315 292 Y HN 0.472 nan 8.280 nan 0.000 0.455 293 I N 2.977 123.778 120.570 0.385 0.000 2.465 293 I HA 0.479 4.648 4.170 -0.001 0.000 0.291 293 I C -1.005 175.401 176.117 0.482 0.000 1.014 293 I CA -0.866 60.612 61.300 0.296 0.000 1.093 293 I CB 2.211 40.339 38.000 0.214 0.000 1.267 293 I HN 0.814 nan 8.210 nan 0.000 0.431 294 Q N 5.052 125.061 119.800 0.349 0.000 2.484 294 Q HA 0.930 5.269 4.340 -0.001 0.000 0.285 294 Q C -1.604 174.457 176.000 0.102 0.000 1.097 294 Q CA -1.137 54.812 55.803 0.243 0.000 0.802 294 Q CB 2.902 31.769 28.738 0.215 0.000 1.444 294 Q HN 0.659 nan 8.270 nan 0.000 0.429 295 A N 0.895 123.665 122.820 -0.083 0.000 2.401 295 A HA 0.751 5.071 4.320 -0.001 0.000 0.310 295 A C -1.180 176.304 177.584 -0.167 0.000 1.075 295 A CA -0.716 51.236 52.037 -0.142 0.000 0.746 295 A CB 2.109 21.005 19.000 -0.172 0.000 1.277 295 A HN 0.443 nan 8.150 nan 0.000 0.425 296 V N 2.218 122.052 119.914 -0.134 0.000 2.531 296 V HA 0.289 4.409 4.120 -0.001 0.000 0.301 296 V C -0.158 175.953 176.094 0.029 0.000 1.034 296 V CA -0.429 61.857 62.300 -0.024 0.000 0.865 296 V CB 1.584 33.435 31.823 0.046 0.000 0.995 296 V HN 0.980 nan 8.190 nan 0.000 0.424 297 H N 5.941 124.968 119.070 -0.072 0.000 2.908 297 H HA 0.131 4.687 4.556 -0.000 0.000 0.269 297 H C 1.263 176.556 175.328 -0.059 0.000 1.303 297 H CA -0.650 55.340 56.048 -0.097 0.000 1.341 297 H CB 0.947 30.650 29.762 -0.099 0.000 1.519 297 H HN 0.823 nan 8.280 nan 0.000 0.505 298 Q N 3.686 123.440 119.800 -0.077 0.000 2.297 298 Q HA -0.210 4.130 4.340 -0.001 0.000 0.208 298 Q C 0.528 176.407 176.000 -0.202 0.000 0.981 298 Q CA 1.474 57.232 55.803 -0.076 0.000 0.876 298 Q CB -0.094 28.597 28.738 -0.078 0.000 0.921 298 Q HN 0.767 nan 8.270 nan 0.000 0.446 299 E N 0.736 120.658 120.200 -0.462 0.000 2.285 299 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 299 E C 1.368 177.687 176.600 -0.470 0.000 0.997 299 E CA 1.225 57.351 56.400 -0.456 0.000 0.845 299 E CB 0.273 29.733 29.700 -0.400 0.000 0.782 299 E HN 0.659 nan 8.360 nan 0.000 0.491 300 S N -0.052 115.302 115.700 -0.577 0.000 2.679 300 S HA -0.049 4.420 4.470 -0.001 0.000 0.258 300 S C 1.317 175.946 174.600 0.048 0.000 1.068 300 S CA -0.011 58.048 58.200 -0.235 0.000 1.115 300 S CB 0.130 63.108 63.200 -0.371 0.000 1.078 300 S HN 0.183 nan 8.310 nan 0.000 0.603 301 D N 3.032 123.432 120.400 -0.001 0.000 2.351 301 D HA -0.098 4.542 4.640 -0.001 0.000 0.216 301 D C 1.658 178.041 176.300 0.137 0.000 0.968 301 D CA 1.400 55.474 54.000 0.124 0.000 0.899 301 D CB -0.437 40.423 40.800 0.101 0.000 0.907 301 D HN 0.592 nan 8.370 nan 0.000 0.514 302 V N -2.658 117.319 119.914 0.104 0.000 3.647 302 V HA 0.082 4.202 4.120 -0.001 0.000 0.279 302 V C 2.077 178.235 176.094 0.108 0.000 1.314 302 V CA -0.273 62.093 62.300 0.109 0.000 1.125 302 V CB -0.373 31.505 31.823 0.091 0.000 0.907 302 V HN -0.098 nan 8.190 nan 0.000 0.434 303 I N 2.038 122.686 120.570 0.130 0.000 2.099 303 I HA -0.064 4.106 4.170 -0.001 0.000 0.239 303 I C 0.551 176.699 176.117 0.052 0.000 1.066 303 I CA 1.510 62.876 61.300 0.111 0.000 1.324 303 I CB -2.701 35.434 38.000 0.224 0.000 1.037 303 I HN 0.333 nan 8.210 nan 0.000 0.401 304 P HA -0.154 nan 4.420 nan 0.000 0.219 304 P C 1.293 178.641 177.300 0.081 0.000 1.146 304 P CA 1.403 64.493 63.100 -0.015 0.000 0.808 304 P CB -0.075 31.593 31.700 -0.054 0.000 0.779 305 E N 0.235 120.516 120.200 0.135 0.000 2.072 305 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 305 E C 1.960 178.697 176.600 0.229 0.000 0.985 305 E CA 0.718 57.279 56.400 0.269 0.000 0.801 305 E CB -0.950 28.911 29.700 0.269 0.000 0.750 305 E HN 0.430 nan 8.360 nan 0.000 0.452 306 N N 0.819 119.576 118.700 0.095 0.000 2.104 306 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 306 N C 1.912 177.406 175.510 -0.028 0.000 1.024 306 N CA 0.904 53.951 53.050 -0.005 0.000 0.853 306 N CB -0.042 38.441 38.487 -0.007 0.000 1.008 306 N HN 0.117 nan 8.380 nan 0.000 0.424 307 I N 2.192 122.772 120.570 0.018 0.000 2.113 307 I HA -0.235 3.935 4.170 -0.001 0.000 0.238 307 I C 1.777 177.923 176.117 0.048 0.000 1.070 307 I CA 1.479 62.789 61.300 0.017 0.000 1.332 307 I CB -1.312 36.696 38.000 0.014 0.000 1.044 307 I HN 0.073 nan 8.210 nan 0.000 0.402 308 D N 1.117 121.595 120.400 0.129 0.000 2.149 308 D HA -0.148 4.492 4.640 -0.001 0.000 0.198 308 D C 2.232 178.619 176.300 0.144 0.000 0.990 308 D CA 1.547 55.710 54.000 0.272 0.000 0.839 308 D CB -0.097 40.968 40.800 0.442 0.000 0.948 308 D HN 0.344 nan 8.370 nan 0.000 0.460 309 A N 0.943 123.638 122.820 -0.207 0.000 1.940 309 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 309 A C 2.388 179.739 177.584 -0.388 0.000 1.176 309 A CA 0.937 52.485 52.037 -0.816 0.000 0.631 309 A CB -0.695 17.759 19.000 -0.910 0.000 0.814 309 A HN 0.210 nan 8.150 nan 0.000 0.446 310 I N -0.964 119.512 120.570 -0.156 0.000 2.179 310 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 310 I C 2.785 178.973 176.117 0.118 0.000 1.088 310 I CA 1.443 62.750 61.300 0.013 0.000 1.357 310 I CB -0.407 37.625 38.000 0.054 0.000 1.051 310 I HN 0.320 nan 8.210 nan 0.000 0.409 311 R N 0.754 121.312 120.500 0.097 0.000 2.092 311 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 311 R C 2.443 178.811 176.300 0.112 0.000 1.119 311 R CA 1.424 57.619 56.100 0.159 0.000 0.970 311 R CB -0.435 29.990 30.300 0.209 0.000 0.864 311 R HN 0.367 nan 8.270 nan 0.000 0.440 312 A N 1.311 124.083 122.820 -0.079 0.000 1.873 312 A HA -0.149 4.171 4.320 -0.001 0.000 0.215 312 A C 2.212 179.646 177.584 -0.251 0.000 1.186 312 A CA 1.274 53.100 52.037 -0.352 0.000 0.616 312 A CB -0.415 18.051 19.000 -0.890 0.000 0.823 312 A HN 0.166 nan 8.150 nan 0.000 0.442 313 M N -1.891 117.521 119.600 -0.313 0.000 2.149 313 M HA -0.093 4.386 4.480 -0.001 0.000 0.261 313 M C 0.910 176.909 176.300 -0.502 0.000 1.064 313 M CA 1.464 56.496 55.300 -0.447 0.000 1.102 313 M CB -0.293 31.947 32.600 -0.601 0.000 1.369 313 M HN 0.439 nan 8.290 nan 0.000 0.408 314 F N 0.230 120.111 119.950 -0.116 0.000 2.641 314 F HA 0.155 4.681 4.527 -0.001 0.000 0.302 314 F C 0.162 175.935 175.800 -0.045 0.000 1.098 314 F CA -0.346 57.605 58.000 -0.080 0.000 1.318 314 F CB -0.152 38.803 39.000 -0.075 0.000 1.035 314 F HN 0.096 nan 8.300 nan 0.000 0.551 315 E N 1.143 121.388 120.200 0.075 0.000 2.197 315 E HA -0.236 4.114 4.350 -0.001 0.000 0.184 315 E C 0.809 177.478 176.600 0.115 0.000 1.439 315 E CA -0.106 56.344 56.400 0.083 0.000 0.688 315 E CB -1.266 28.464 29.700 0.049 0.000 1.090 315 E HN 0.448 nan 8.360 nan 0.000 0.341 316 L N -1.199 120.107 121.223 0.139 0.000 2.477 316 L HA 0.313 4.652 4.340 -0.001 0.000 0.220 316 L C 0.980 177.907 176.870 0.095 0.000 1.106 316 L CA 1.309 56.213 54.840 0.106 0.000 0.851 316 L CB -0.283 41.834 42.059 0.096 0.000 0.994 316 L HN 0.473 nan 8.230 nan 0.000 0.462 317 A N -1.354 121.545 122.820 0.130 0.000 2.522 317 A HA 0.380 4.699 4.320 -0.001 0.000 0.291 317 A C -1.296 176.346 177.584 0.096 0.000 1.039 317 A CA -0.798 51.293 52.037 0.090 0.000 0.643 317 A CB 0.527 19.557 19.000 0.051 0.000 1.310 317 A HN -0.021 nan 8.150 nan 0.000 0.436 318 D N 0.730 121.142 120.400 0.021 0.000 2.361 318 D HA 0.141 4.781 4.640 -0.001 0.000 0.239 318 D C 1.283 177.371 176.300 -0.354 0.000 1.200 318 D CA 0.068 54.045 54.000 -0.037 0.000 0.915 318 D CB 0.891 41.695 40.800 0.007 0.000 1.170 318 D HN 0.659 nan 8.370 nan 0.000 0.444 319 K N 0.682 120.740 120.400 -0.570 0.000 2.000 319 K HA -0.212 4.108 4.320 -0.001 0.000 0.218 319 K C 1.878 177.928 176.600 -0.917 0.000 1.053 319 K CA 1.704 57.255 56.287 -1.226 0.000 0.946 319 K CB -0.229 31.801 32.500 -0.783 0.000 0.723 319 K HN 0.489 nan 8.250 nan 0.000 0.446 320 W N 1.475 122.609 121.300 -0.277 0.000 2.595 320 W HA -0.058 4.602 4.660 -0.001 0.000 0.257 320 W C 1.880 178.322 176.519 -0.128 0.000 1.267 320 W CA 0.312 57.557 57.345 -0.167 0.000 1.300 320 W CB 0.060 29.461 29.460 -0.098 0.000 1.120 320 W HN 0.262 nan 8.180 nan 0.000 0.618 321 D N -0.599 119.812 120.400 0.018 0.000 2.123 321 D HA -0.158 4.481 4.640 -0.001 0.000 0.200 321 D C 2.203 178.490 176.300 -0.022 0.000 0.976 321 D CA 1.640 55.652 54.000 0.019 0.000 0.831 321 D CB -0.704 40.103 40.800 0.011 0.000 0.974 321 D HN 0.058 nan 8.370 nan 0.000 0.469 322 S N 0.327 115.963 115.700 -0.105 0.000 2.356 322 S HA -0.104 4.366 4.470 -0.001 0.000 0.223 322 S C 2.217 176.786 174.600 -0.053 0.000 1.032 322 S CA 0.614 58.775 58.200 -0.064 0.000 1.005 322 S CB -0.263 62.903 63.200 -0.056 0.000 0.867 322 S HN 0.149 nan 8.310 nan 0.000 0.449 323 I N 1.189 121.681 120.570 -0.130 0.000 2.163 323 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 323 I C 2.571 178.703 176.117 0.025 0.000 1.085 323 I CA 1.526 62.782 61.300 -0.075 0.000 1.347 323 I CB -0.329 37.556 38.000 -0.192 0.000 1.044 323 I HN 0.307 nan 8.210 nan 0.000 0.408 324 K N 0.552 120.995 120.400 0.071 0.000 2.097 324 K HA -0.213 4.107 4.320 -0.001 0.000 0.206 324 K C 2.165 178.791 176.600 0.043 0.000 1.049 324 K CA 1.165 57.502 56.287 0.083 0.000 0.933 324 K CB -0.128 32.431 32.500 0.099 0.000 0.717 324 K HN 0.222 nan 8.250 nan 0.000 0.442 325 K N 0.595 121.011 120.400 0.026 0.000 2.057 325 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 325 K C 1.924 178.528 176.600 0.006 0.000 1.050 325 K CA 1.592 57.888 56.287 0.015 0.000 0.935 325 K CB 0.055 32.562 32.500 0.011 0.000 0.715 325 K HN 0.004 nan 8.250 nan 0.000 0.439 326 T N 1.414 115.970 114.554 0.003 0.000 2.737 326 T HA -0.086 4.264 4.350 -0.001 0.000 0.265 326 T C 1.522 176.206 174.700 -0.025 0.000 1.038 326 T CA 1.397 63.489 62.100 -0.014 0.000 1.144 326 T CB -0.345 68.519 68.868 -0.007 0.000 0.866 326 T HN 0.278 nan 8.240 nan 0.000 0.434 327 N N 1.216 119.916 118.700 -0.001 0.000 2.043 327 N HA -0.098 4.641 4.740 -0.001 0.000 0.193 327 N C 1.753 177.275 175.510 0.020 0.000 1.037 327 N CA 1.170 54.227 53.050 0.012 0.000 0.851 327 N CB -0.350 38.167 38.487 0.051 0.000 1.027 327 N HN 0.422 nan 8.380 nan 0.000 0.422 328 K N 0.813 121.228 120.400 0.026 0.000 2.063 328 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 328 K C 2.031 178.646 176.600 0.025 0.000 1.048 328 K CA 1.701 58.005 56.287 0.029 0.000 0.928 328 K CB -0.120 32.395 32.500 0.025 0.000 0.713 328 K HN 0.302 nan 8.250 nan 0.000 0.442 329 S N 0.392 116.095 115.700 0.006 0.000 2.419 329 S HA -0.096 4.373 4.470 -0.001 0.000 0.233 329 S C 1.723 176.335 174.600 0.020 0.000 1.016 329 S CA 0.909 59.107 58.200 -0.002 0.000 0.974 329 S CB -0.249 62.932 63.200 -0.031 0.000 0.786 329 S HN 0.364 nan 8.310 nan 0.000 0.492 330 L N 0.552 121.775 121.223 0.000 0.000 2.640 330 L HA 0.399 4.739 4.340 -0.001 0.000 0.230 330 L C 1.738 178.695 176.870 0.145 0.000 1.123 330 L CA 0.267 55.117 54.840 0.018 0.000 0.900 330 L CB -0.313 41.538 42.059 -0.347 0.000 1.146 330 L HN 0.565 nan 8.230 nan 0.000 0.484 331 G N 1.181 110.049 108.800 0.114 0.000 2.143 331 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.249 331 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.249 331 G C 0.224 175.212 174.900 0.147 0.000 0.981 331 G CA -0.268 44.912 45.100 0.134 0.000 0.665 331 G HN 0.282 nan 8.290 nan 0.000 0.528 332 I N 1.861 122.506 120.570 0.125 0.000 2.576 332 I HA 0.095 4.265 4.170 -0.001 0.000 0.288 332 I C 2.219 178.401 176.117 0.109 0.000 1.126 332 I CA -0.479 60.905 61.300 0.140 0.000 1.362 332 I CB 0.312 38.373 38.000 0.102 0.000 1.419 332 I HN 0.162 nan 8.210 nan 0.000 0.533 333 L N 6.156 127.452 121.223 0.123 0.000 2.012 333 L HA -0.265 4.075 4.340 -0.001 0.000 0.236 333 L C 0.950 177.864 176.870 0.072 0.000 1.099 333 L CA 1.904 56.802 54.840 0.097 0.000 0.821 333 L CB -0.797 41.329 42.059 0.111 0.000 0.918 333 L HN 0.673 nan 8.230 nan 0.000 0.445 334 K N 0.000 120.444 120.400 0.073 0.000 2.780 334 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 334 K CA 0.000 56.325 56.287 0.063 0.000 0.838 334 K CB 0.000 32.521 32.500 0.035 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543