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 1p6m_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RXXXXXXXXX DATA SEQUENCE XXXAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.646 176.600 0.076 0.000 0.988 69 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 69 K CB 0.000 32.243 32.500 -0.428 0.000 1.064 70 F N 5.328 125.293 119.950 0.026 0.000 2.334 70 F HA 0.461 4.989 4.527 0.002 0.000 0.367 70 F C -1.882 174.003 175.800 0.140 0.000 1.115 70 F CA -2.437 55.599 58.000 0.061 0.000 1.116 70 F CB 1.148 40.177 39.000 0.048 0.000 1.230 70 F HN -0.149 nan 8.300 nan 0.000 0.484 71 P HA -0.051 nan 4.420 nan 0.000 0.266 71 P C -0.840 176.555 177.300 0.159 0.000 1.195 71 P CA -0.228 62.987 63.100 0.192 0.000 0.768 71 P CB 1.009 32.790 31.700 0.136 0.000 0.838 72 R N 2.775 123.314 120.500 0.066 0.000 2.233 72 R HA 0.371 4.712 4.340 0.002 0.000 0.334 72 R C -1.030 175.189 176.300 -0.136 0.000 1.037 72 R CA -0.596 55.399 56.100 -0.176 0.000 0.920 72 R CB 0.264 30.509 30.300 -0.091 0.000 1.137 72 R HN 0.224 nan 8.270 nan 0.000 0.492 73 V N 5.190 125.003 119.914 -0.168 0.000 2.406 73 V HA 0.252 4.373 4.120 0.002 0.000 0.272 73 V C 0.168 176.195 176.094 -0.112 0.000 1.043 73 V CA -0.332 61.927 62.300 -0.069 0.000 0.915 73 V CB 1.191 33.003 31.823 -0.018 0.000 0.988 73 V HN 0.660 nan 8.190 nan 0.000 0.466 74 K N 4.225 124.588 120.400 -0.061 0.000 2.259 74 K HA 0.377 4.698 4.320 0.002 0.000 0.252 74 K C -0.572 175.968 176.600 -0.100 0.000 0.936 74 K CA -0.746 55.432 56.287 -0.182 0.000 0.810 74 K CB 1.342 33.610 32.500 -0.386 0.000 1.143 74 K HN 0.691 nan 8.250 nan 0.000 0.427 75 N N 4.044 122.660 118.700 -0.140 0.000 2.457 75 N HA 0.087 4.829 4.740 0.002 0.000 0.250 75 N C -0.299 175.166 175.510 -0.075 0.000 0.982 75 N CA -0.338 52.726 53.050 0.024 0.000 0.941 75 N CB 0.453 38.965 38.487 0.042 0.000 1.120 75 N HN 0.639 nan 8.380 nan 0.000 0.505 76 W N 2.025 123.392 121.300 0.112 0.000 2.961 76 W HA 0.103 4.764 4.660 0.003 0.000 0.240 76 W C 1.940 178.498 176.519 0.066 0.000 1.305 76 W CA -0.096 57.309 57.345 0.100 0.000 1.465 76 W CB 0.221 29.765 29.460 0.139 0.000 1.135 76 W HN 0.658 nan 8.180 nan 0.000 0.688 77 E N -0.116 120.186 120.200 0.170 0.000 2.307 77 E HA -0.030 4.321 4.350 0.002 0.000 0.195 77 E C 1.645 178.248 176.600 0.006 0.000 0.975 77 E CA 0.687 57.098 56.400 0.019 0.000 0.878 77 E CB 0.078 29.735 29.700 -0.071 0.000 0.845 77 E HN 0.279 nan 8.360 nan 0.000 0.488 78 L N -1.487 119.737 121.223 0.003 0.000 2.445 78 L HA 0.389 4.730 4.340 0.002 0.000 0.207 78 L C 1.593 178.428 176.870 -0.058 0.000 1.053 78 L CA 0.625 55.452 54.840 -0.021 0.000 0.841 78 L CB 0.614 42.665 42.059 -0.012 0.000 1.074 78 L HN 0.334 nan 8.230 nan 0.000 0.479 79 G N -0.221 108.512 108.800 -0.111 0.000 2.192 79 G HA2 -0.213 3.748 3.960 0.002 0.000 0.193 79 G HA3 -0.213 3.748 3.960 0.002 0.000 0.193 79 G C 0.275 175.073 174.900 -0.170 0.000 0.999 79 G CA 0.074 45.070 45.100 -0.174 0.000 0.659 79 G HN 0.200 nan 8.290 nan 0.000 0.503 80 S N 0.098 115.719 115.700 -0.130 0.000 2.580 80 S HA 0.628 5.100 4.470 0.002 0.000 0.261 80 S C 0.280 174.785 174.600 -0.158 0.000 1.366 80 S CA 0.357 58.490 58.200 -0.111 0.000 0.996 80 S CB 0.847 64.004 63.200 -0.071 0.000 0.902 80 S HN 0.464 nan 8.310 nan 0.000 0.566 81 I N 1.410 121.894 120.570 -0.143 0.000 2.710 81 I HA 0.331 4.502 4.170 0.002 0.000 0.290 81 I C -0.141 175.848 176.117 -0.213 0.000 1.318 81 I CA -0.321 60.854 61.300 -0.208 0.000 1.045 81 I CB 1.712 39.583 38.000 -0.216 0.000 1.307 81 I HN 0.856 nan 8.210 nan 0.000 0.424 82 T N 1.764 116.138 114.554 -0.300 0.000 2.838 82 T HA 0.748 5.099 4.350 0.002 0.000 0.292 82 T C -1.412 173.017 174.700 -0.453 0.000 1.113 82 T CA -0.748 61.209 62.100 -0.238 0.000 1.008 82 T CB 2.278 71.085 68.868 -0.101 0.000 1.259 82 T HN 0.278 nan 8.240 nan 0.000 0.520 83 Y N 0.188 120.473 120.300 -0.024 0.000 2.327 83 Y HA 0.367 4.919 4.550 0.002 0.000 0.325 83 Y C -0.147 175.701 175.900 -0.087 0.000 0.999 83 Y CA -1.006 57.080 58.100 -0.024 0.000 1.195 83 Y CB 1.465 39.919 38.460 -0.010 0.000 1.132 83 Y HN 0.725 nan 8.280 nan 0.000 0.455 84 D N 2.627 123.052 120.400 0.043 0.000 2.346 84 D HA 0.017 4.658 4.640 0.002 0.000 0.260 84 D C 0.756 176.942 176.300 -0.190 0.000 1.252 84 D CA 0.495 54.478 54.000 -0.027 0.000 0.895 84 D CB 1.073 41.906 40.800 0.055 0.000 1.097 84 D HN 0.764 nan 8.370 nan 0.000 0.489 85 T N 1.113 115.475 114.554 -0.321 0.000 3.054 85 T HA -0.003 4.349 4.350 0.002 0.000 0.255 85 T C 1.620 176.088 174.700 -0.388 0.000 1.035 85 T CA -0.378 61.339 62.100 -0.638 0.000 0.941 85 T CB 0.239 68.671 68.868 -0.726 0.000 1.026 85 T HN 0.248 nan 8.240 nan 0.000 0.533 86 L N 2.146 123.218 121.223 -0.251 0.000 2.209 86 L HA 0.169 4.510 4.340 0.002 0.000 0.207 86 L C 2.603 179.255 176.870 -0.364 0.000 1.094 86 L CA 1.005 55.736 54.840 -0.182 0.000 0.790 86 L CB -0.819 41.227 42.059 -0.021 0.000 0.932 86 L HN 0.609 nan 8.230 nan 0.000 0.447 87 C N -1.014 117.837 119.300 -0.750 0.000 2.401 87 C HA -0.043 4.418 4.460 0.002 0.000 0.286 87 C C 2.775 177.453 174.990 -0.520 0.000 1.332 87 C CA 0.304 58.509 59.018 -1.354 0.000 1.795 87 C CB -2.226 24.808 27.740 -1.177 0.000 1.922 87 C HN 0.571 nan 8.230 nan 0.000 0.520 88 A N -0.192 122.471 122.820 -0.261 0.000 2.070 88 A HA -0.115 4.207 4.320 0.002 0.000 0.220 88 A C 2.280 179.828 177.584 -0.061 0.000 1.159 88 A CA 1.424 53.420 52.037 -0.067 0.000 0.656 88 A CB -0.527 18.504 19.000 0.051 0.000 0.800 88 A HN 0.730 nan 8.150 nan 0.000 0.453 89 Q N 0.006 119.749 119.800 -0.094 0.000 2.444 89 Q HA 0.063 4.405 4.340 0.002 0.000 0.206 89 Q C 0.431 176.431 176.000 0.000 0.000 0.948 89 Q CA 0.137 55.923 55.803 -0.029 0.000 0.946 89 Q CB -0.036 28.694 28.738 -0.013 0.000 1.027 89 Q HN 0.502 nan 8.270 nan 0.000 0.513 90 S N 0.972 116.658 115.700 -0.024 0.000 2.488 90 S HA 0.041 4.512 4.470 0.002 0.000 0.278 90 S C 0.865 175.487 174.600 0.038 0.000 1.259 90 S CA -0.117 58.110 58.200 0.044 0.000 1.061 90 S CB 0.464 63.703 63.200 0.065 0.000 0.910 90 S HN 0.132 nan 8.310 nan 0.000 0.491 91 Q N 2.814 122.643 119.800 0.049 0.000 2.282 91 Q HA 0.230 4.571 4.340 0.002 0.000 0.206 91 Q C 0.062 176.085 176.000 0.038 0.000 0.878 91 Q CA 0.224 56.051 55.803 0.040 0.000 0.944 91 Q CB 0.552 29.316 28.738 0.043 0.000 1.100 91 Q HN 0.782 nan 8.270 nan 0.000 0.509 92 Q N 0.537 120.363 119.800 0.045 0.000 2.372 92 Q HA 0.241 4.583 4.340 0.002 0.000 0.273 92 Q C -1.346 174.680 176.000 0.044 0.000 1.078 92 Q CA -0.571 55.255 55.803 0.038 0.000 0.806 92 Q CB 1.739 30.496 28.738 0.031 0.000 1.332 92 Q HN -0.074 nan 8.270 nan 0.000 0.435 93 D N 1.164 121.586 120.400 0.036 0.000 2.362 93 D HA 0.384 5.025 4.640 0.002 0.000 0.242 93 D C -0.014 176.310 176.300 0.039 0.000 1.132 93 D CA 0.405 54.428 54.000 0.038 0.000 0.907 93 D CB 1.219 42.036 40.800 0.029 0.000 1.195 93 D HN 0.640 nan 8.370 nan 0.000 0.429 94 G N 0.056 108.882 108.800 0.044 0.000 2.705 94 G HA2 0.427 4.388 3.960 0.002 0.000 0.299 94 G HA3 0.427 4.388 3.960 0.002 0.000 0.299 94 G C -1.539 173.381 174.900 0.034 0.000 1.315 94 G CA -0.756 44.368 45.100 0.041 0.000 1.045 94 G HN 0.337 nan 8.290 nan 0.000 0.517 95 P HA 0.094 nan 4.420 nan 0.000 0.231 95 P C 0.419 177.735 177.300 0.027 0.000 1.168 95 P CA 0.118 63.235 63.100 0.028 0.000 0.779 95 P CB 0.091 31.808 31.700 0.029 0.000 0.844 96 C N 1.013 120.332 119.300 0.032 0.000 2.604 96 C HA 0.545 5.006 4.460 0.002 0.000 0.396 96 C C 1.076 176.081 174.990 0.026 0.000 1.282 96 C CA 0.048 59.083 59.018 0.029 0.000 2.292 96 C CB 0.620 28.381 27.740 0.034 0.000 2.633 96 C HN 0.408 nan 8.230 nan 0.000 0.620 97 T N -1.291 113.275 114.554 0.021 0.000 2.864 97 T HA 0.424 4.776 4.350 0.002 0.000 0.299 97 T C -2.438 172.272 174.700 0.015 0.000 1.166 97 T CA -1.182 60.929 62.100 0.018 0.000 1.007 97 T CB 1.457 70.334 68.868 0.014 0.000 1.219 97 T HN 0.266 nan 8.240 nan 0.000 0.506 98 P HA -0.018 nan 4.420 nan 0.000 0.218 98 P C 1.559 178.864 177.300 0.008 0.000 1.148 98 P CA 0.689 63.795 63.100 0.011 0.000 0.822 98 P CB 0.130 31.835 31.700 0.009 0.000 0.784 99 R N -0.230 120.275 120.500 0.008 0.000 2.075 99 R HA -0.083 4.258 4.340 0.002 0.000 0.232 99 R C 0.739 177.042 176.300 0.005 0.000 1.126 99 R CA 1.082 57.186 56.100 0.006 0.000 0.963 99 R CB 0.139 30.442 30.300 0.006 0.000 0.858 99 R HN 0.121 nan 8.270 nan 0.000 0.435 100 R N -0.557 119.947 120.500 0.008 0.000 2.680 100 R HA 0.171 4.513 4.340 0.002 0.000 0.269 100 R C -1.765 174.541 176.300 0.011 0.000 1.026 100 R CA -0.706 55.398 56.100 0.007 0.000 0.889 100 R CB 0.406 30.710 30.300 0.007 0.000 1.241 100 R HN 0.087 nan 8.270 nan 0.000 0.463 101 C N 3.413 122.719 119.300 0.009 0.000 2.295 101 C HA 0.586 5.047 4.460 0.002 0.000 0.331 101 C C 0.641 175.642 174.990 0.019 0.000 1.280 101 C CA -0.678 58.349 59.018 0.014 0.000 1.746 101 C CB -0.784 26.959 27.740 0.006 0.000 2.328 101 C HN 0.750 nan 8.230 nan 0.000 0.521 102 L N 5.750 126.988 121.223 0.026 0.000 3.110 102 L HA 0.296 4.637 4.340 0.002 0.000 0.266 102 L C 1.960 178.857 176.870 0.044 0.000 1.257 102 L CA 0.162 55.021 54.840 0.032 0.000 1.038 102 L CB -0.015 42.061 42.059 0.028 0.000 1.395 102 L HN 0.999 nan 8.230 nan 0.000 0.566 103 G N 0.151 108.979 108.800 0.047 0.000 2.559 103 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 103 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 103 G C 1.506 176.465 174.900 0.097 0.000 1.126 103 G CA 1.042 46.180 45.100 0.063 0.000 0.778 103 G HN 0.501 nan 8.290 nan 0.000 0.543 104 S N -0.606 115.152 115.700 0.097 0.000 2.593 104 S HA 0.333 4.805 4.470 0.002 0.000 0.217 104 S C 0.577 175.261 174.600 0.140 0.000 0.966 104 S CA -0.479 57.802 58.200 0.135 0.000 0.914 104 S CB 0.013 63.276 63.200 0.106 0.000 0.776 104 S HN -0.023 nan 8.310 nan 0.000 0.523 105 L N 2.115 123.401 121.223 0.105 0.000 2.380 105 L HA 0.297 4.639 4.340 0.002 0.000 0.273 105 L C 1.361 178.304 176.870 0.122 0.000 1.138 105 L CA 0.117 55.013 54.840 0.093 0.000 0.832 105 L CB 1.025 43.117 42.059 0.055 0.000 1.124 105 L HN -0.010 nan 8.230 nan 0.000 0.454 106 V N 3.005 123.001 119.914 0.136 0.000 2.283 106 V HA -0.089 4.032 4.120 0.002 0.000 0.243 106 V C 0.629 176.746 176.094 0.038 0.000 1.039 106 V CA 0.983 63.386 62.300 0.172 0.000 1.016 106 V CB -0.326 31.608 31.823 0.185 0.000 0.650 106 V HN 0.414 nan 8.190 nan 0.000 0.449 107 L N 0.927 122.130 121.223 -0.033 0.000 2.334 107 L HA 0.513 4.854 4.340 0.002 0.000 0.272 107 L C -2.218 174.650 176.870 -0.004 0.000 1.020 107 L CA -2.036 52.749 54.840 -0.091 0.000 0.812 107 L CB 0.528 42.488 42.059 -0.165 0.000 1.264 107 L HN 0.132 nan 8.230 nan 0.000 0.439 108 P HA 0.334 nan 4.420 nan 0.000 0.293 108 P C -0.418 176.890 177.300 0.014 0.000 1.300 108 P CA -0.716 62.407 63.100 0.037 0.000 0.792 108 P CB 1.281 33.020 31.700 0.065 0.000 0.925 123 E N -0.067 120.143 120.200 0.016 0.000 2.107 123 E HA -0.214 4.137 4.350 0.002 0.000 0.191 123 E C 1.999 178.610 176.600 0.019 0.000 0.982 123 E CA 1.458 57.866 56.400 0.014 0.000 0.809 123 E CB -0.017 29.689 29.700 0.011 0.000 0.756 123 E HN 0.544 nan 8.360 nan 0.000 0.459 124 Q N 1.316 121.128 119.800 0.020 0.000 2.020 124 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 124 Q C 2.126 178.147 176.000 0.035 0.000 0.982 124 Q CA 1.241 57.059 55.803 0.024 0.000 0.838 124 Q CB -0.483 28.266 28.738 0.019 0.000 0.899 124 Q HN 0.247 nan 8.270 nan 0.000 0.423 125 L N -0.193 121.054 121.223 0.041 0.000 2.017 125 L HA -0.112 4.229 4.340 0.002 0.000 0.208 125 L C 2.156 179.069 176.870 0.071 0.000 1.073 125 L CA 1.741 56.623 54.840 0.069 0.000 0.745 125 L CB -1.070 41.039 42.059 0.083 0.000 0.894 125 L HN 0.448 nan 8.230 nan 0.000 0.432 126 L N -0.780 120.465 121.223 0.035 0.000 2.081 126 L HA -0.234 4.108 4.340 0.002 0.000 0.212 126 L C 2.472 179.348 176.870 0.011 0.000 1.080 126 L CA 2.178 57.016 54.840 -0.003 0.000 0.754 126 L CB -0.748 41.306 42.059 -0.009 0.000 0.893 126 L HN 0.398 nan 8.230 nan 0.000 0.433 127 S N -1.128 114.591 115.700 0.032 0.000 2.355 127 S HA -0.196 4.275 4.470 0.002 0.000 0.222 127 S C 1.817 176.461 174.600 0.073 0.000 1.031 127 S CA 1.274 59.500 58.200 0.043 0.000 0.993 127 S CB -0.323 62.900 63.200 0.038 0.000 0.859 127 S HN 0.569 nan 8.310 nan 0.000 0.453 128 Q N 0.796 120.647 119.800 0.085 0.000 2.170 128 Q HA 0.003 4.345 4.340 0.002 0.000 0.203 128 Q C 2.423 178.537 176.000 0.189 0.000 0.976 128 Q CA 1.297 57.172 55.803 0.121 0.000 0.858 128 Q CB -0.327 28.469 28.738 0.098 0.000 0.907 128 Q HN 0.613 nan 8.270 nan 0.000 0.433 129 A N 1.107 124.024 122.820 0.162 0.000 1.874 129 A HA -0.121 4.201 4.320 0.002 0.000 0.214 129 A C 1.971 179.646 177.584 0.152 0.000 1.189 129 A CA 0.839 52.982 52.037 0.178 0.000 0.615 129 A CB -0.266 18.646 19.000 -0.146 0.000 0.830 129 A HN 0.167 nan 8.150 nan 0.000 0.443 130 R N -0.332 120.211 120.500 0.072 0.000 2.091 130 R HA -0.196 4.145 4.340 0.002 0.000 0.238 130 R C 1.988 178.365 176.300 0.128 0.000 1.136 130 R CA 1.787 57.933 56.100 0.076 0.000 0.959 130 R CB -0.502 29.822 30.300 0.040 0.000 0.856 130 R HN 0.697 nan 8.270 nan 0.000 0.437 131 D N 0.032 120.515 120.400 0.139 0.000 2.117 131 D HA -0.195 4.446 4.640 0.002 0.000 0.197 131 D C 1.644 178.058 176.300 0.190 0.000 0.987 131 D CA 0.928 55.016 54.000 0.147 0.000 0.829 131 D CB -0.057 40.826 40.800 0.138 0.000 0.961 131 D HN 0.149 nan 8.370 nan 0.000 0.460 132 F N 0.733 120.767 119.950 0.141 0.000 2.146 132 F HA -0.038 4.491 4.527 0.002 0.000 0.298 132 F C 1.938 177.875 175.800 0.229 0.000 1.096 132 F CA 0.916 59.031 58.000 0.191 0.000 1.275 132 F CB -0.206 38.909 39.000 0.191 0.000 1.008 132 F HN -0.036 nan 8.300 nan 0.000 0.480 133 I N 1.066 121.660 120.570 0.040 0.000 2.264 133 I HA -0.315 3.857 4.170 0.002 0.000 0.248 133 I C 1.999 178.126 176.117 0.017 0.000 1.111 133 I CA 1.190 62.508 61.300 0.030 0.000 1.382 133 I CB -1.571 36.556 38.000 0.211 0.000 1.060 133 I HN 0.267 nan 8.210 nan 0.000 0.418 134 N N 0.926 119.665 118.700 0.066 0.000 2.058 134 N HA -0.189 4.552 4.740 0.002 0.000 0.191 134 N C 1.816 177.259 175.510 -0.113 0.000 1.037 134 N CA 1.143 54.218 53.050 0.042 0.000 0.848 134 N CB -0.404 38.166 38.487 0.139 0.000 1.021 134 N HN 0.495 nan 8.380 nan 0.000 0.422 135 Q N -0.332 119.414 119.800 -0.090 0.000 2.112 135 Q HA -0.215 4.127 4.340 0.002 0.000 0.206 135 Q C 1.849 177.607 176.000 -0.402 0.000 0.987 135 Q CA 1.472 57.226 55.803 -0.082 0.000 0.858 135 Q CB -0.294 28.526 28.738 0.136 0.000 0.905 135 Q HN 0.476 nan 8.270 nan 0.000 0.420 136 Y N -0.155 119.691 120.300 -0.758 0.000 2.145 136 Y HA -0.276 4.275 4.550 0.002 0.000 0.286 136 Y C 1.668 177.000 175.900 -0.947 0.000 1.145 136 Y CA 1.577 58.956 58.100 -1.203 0.000 1.148 136 Y CB -0.442 37.434 38.460 -0.973 0.000 0.981 136 Y HN 0.074 nan 8.280 nan 0.000 0.507 137 Y N -0.303 119.563 120.300 -0.723 0.000 2.352 137 Y HA -0.172 4.379 4.550 0.002 0.000 0.292 137 Y C 2.653 178.229 175.900 -0.540 0.000 1.136 137 Y CA 1.528 59.195 58.100 -0.721 0.000 1.227 137 Y CB -0.255 37.648 38.460 -0.928 0.000 0.991 137 Y HN 0.105 nan 8.280 nan 0.000 0.545 138 S N -1.013 114.485 115.700 -0.336 0.000 2.414 138 S HA -0.193 4.279 4.470 0.002 0.000 0.227 138 S C 2.238 176.673 174.600 -0.275 0.000 1.022 138 S CA 1.025 59.099 58.200 -0.210 0.000 0.958 138 S CB -0.517 62.608 63.200 -0.125 0.000 0.797 138 S HN 0.559 nan 8.310 nan 0.000 0.493 139 S N 2.754 118.180 115.700 -0.457 0.000 2.370 139 S HA -0.116 4.355 4.470 0.002 0.000 0.226 139 S C 1.477 175.826 174.600 -0.418 0.000 1.033 139 S CA 1.335 59.257 58.200 -0.464 0.000 1.011 139 S CB -0.673 61.962 63.200 -0.943 0.000 0.852 139 S HN 0.684 nan 8.310 nan 0.000 0.457 140 I N -2.401 117.833 120.570 -0.560 0.000 3.874 140 I HA 0.455 4.626 4.170 0.002 0.000 0.331 140 I C -0.160 175.807 176.117 -0.249 0.000 1.489 140 I CA -0.677 60.376 61.300 -0.412 0.000 1.187 140 I CB -0.648 37.018 38.000 -0.556 0.000 1.150 140 I HN 0.018 nan 8.210 nan 0.000 0.412 141 K N 2.289 122.572 120.400 -0.196 0.000 3.689 141 K HA -0.176 4.145 4.320 0.002 0.000 0.276 141 K C -0.001 176.557 176.600 -0.070 0.000 0.932 141 K CA 0.575 56.796 56.287 -0.109 0.000 0.758 141 K CB -0.928 31.524 32.500 -0.080 0.000 1.500 141 K HN 0.649 nan 8.250 nan 0.000 0.448 142 R N -0.296 120.174 120.500 -0.050 0.000 2.521 142 R HA 0.079 4.421 4.340 0.002 0.000 0.436 142 R C -0.578 175.783 176.300 0.103 0.000 0.917 142 R CA -0.274 55.849 56.100 0.039 0.000 1.080 142 R CB 0.947 31.303 30.300 0.093 0.000 1.530 142 R HN 0.077 nan 8.270 nan 0.000 0.596 143 S N -0.415 115.336 115.700 0.085 0.000 2.572 143 S HA 0.224 4.696 4.470 0.002 0.000 0.267 143 S C 1.505 176.228 174.600 0.205 0.000 1.361 143 S CA 1.221 59.568 58.200 0.244 0.000 1.009 143 S CB 0.946 64.235 63.200 0.148 0.000 0.888 143 S HN 0.668 nan 8.310 nan 0.000 0.553 144 G N 1.337 110.250 108.800 0.189 0.000 2.826 144 G HA2 -0.390 3.571 3.960 0.002 0.000 0.235 144 G HA3 -0.390 3.571 3.960 0.002 0.000 0.235 144 G C 0.527 175.387 174.900 -0.066 0.000 1.159 144 G CA 0.944 46.009 45.100 -0.059 0.000 0.756 144 G HN 1.606 nan 8.290 nan 0.000 0.525 145 S N 0.222 115.921 115.700 -0.001 0.000 2.516 145 S HA 0.044 4.515 4.470 0.002 0.000 0.276 145 S C 1.260 175.823 174.600 -0.062 0.000 1.339 145 S CA 1.406 59.596 58.200 -0.017 0.000 1.013 145 S CB 0.547 63.760 63.200 0.022 0.000 0.820 145 S HN 0.929 nan 8.310 nan 0.000 0.512 146 Q N 1.991 121.765 119.800 -0.044 0.000 2.002 146 Q HA -0.088 4.253 4.340 0.002 0.000 0.204 146 Q C 2.508 178.462 176.000 -0.076 0.000 0.988 146 Q CA 2.655 58.426 55.803 -0.053 0.000 0.843 146 Q CB -1.342 27.382 28.738 -0.024 0.000 0.908 146 Q HN 0.974 nan 8.270 nan 0.000 0.420 147 A N -0.167 122.626 122.820 -0.044 0.000 1.915 147 A HA -0.338 3.984 4.320 0.002 0.000 0.220 147 A C 2.131 179.535 177.584 -0.300 0.000 1.198 147 A CA 2.199 54.214 52.037 -0.038 0.000 0.647 147 A CB -1.372 17.712 19.000 0.141 0.000 0.825 147 A HN 0.781 nan 8.150 nan 0.000 0.456 148 H N -0.884 117.702 119.070 -0.806 0.000 2.290 148 H HA -0.153 4.404 4.556 0.002 0.000 0.298 148 H C 2.194 177.197 175.328 -0.543 0.000 1.087 148 H CA 1.599 56.876 56.048 -1.286 0.000 1.291 148 H CB 0.006 29.236 29.762 -0.887 0.000 1.369 148 H HN 0.648 nan 8.280 nan 0.000 0.492 149 E N 0.111 120.134 120.200 -0.296 0.000 2.077 149 E HA -0.165 4.186 4.350 0.002 0.000 0.193 149 E C 2.167 178.688 176.600 -0.132 0.000 0.989 149 E CA 1.250 57.506 56.400 -0.241 0.000 0.800 149 E CB 0.063 29.647 29.700 -0.193 0.000 0.746 149 E HN 0.672 nan 8.360 nan 0.000 0.452 150 E N 0.332 120.475 120.200 -0.096 0.000 2.204 150 E HA -0.176 4.176 4.350 0.002 0.000 0.194 150 E C 2.077 178.671 176.600 -0.010 0.000 0.989 150 E CA 0.536 56.912 56.400 -0.041 0.000 0.824 150 E CB 0.004 29.693 29.700 -0.018 0.000 0.756 150 E HN -0.048 nan 8.360 nan 0.000 0.477 151 R N 1.285 121.781 120.500 -0.007 0.000 2.153 151 R HA 0.001 4.343 4.340 0.002 0.000 0.218 151 R C 1.925 178.257 176.300 0.054 0.000 1.072 151 R CA 0.794 56.937 56.100 0.072 0.000 0.990 151 R CB -0.393 30.022 30.300 0.191 0.000 0.889 151 R HN 0.154 nan 8.270 nan 0.000 0.452 152 L N 0.236 121.464 121.223 0.010 0.000 2.156 152 L HA -0.107 4.235 4.340 0.002 0.000 0.208 152 L C 2.276 179.127 176.870 -0.031 0.000 1.095 152 L CA 1.307 56.142 54.840 -0.010 0.000 0.770 152 L CB -0.270 41.756 42.059 -0.055 0.000 0.914 152 L HN 0.279 nan 8.230 nan 0.000 0.439 153 Q N -0.364 119.418 119.800 -0.029 0.000 2.083 153 Q HA -0.191 4.150 4.340 0.002 0.000 0.198 153 Q C 1.990 177.985 176.000 -0.007 0.000 0.969 153 Q CA 1.119 56.908 55.803 -0.023 0.000 0.838 153 Q CB -0.095 28.630 28.738 -0.021 0.000 0.900 153 Q HN 0.508 nan 8.270 nan 0.000 0.436 154 E N 0.371 120.578 120.200 0.011 0.000 2.058 154 E HA -0.191 4.160 4.350 0.002 0.000 0.194 154 E C 2.118 178.733 176.600 0.024 0.000 0.997 154 E CA 1.592 58.012 56.400 0.035 0.000 0.801 154 E CB 0.009 29.748 29.700 0.064 0.000 0.746 154 E HN 0.129 nan 8.360 nan 0.000 0.450 155 V N 1.581 121.478 119.914 -0.028 0.000 2.295 155 V HA -0.235 3.886 4.120 0.002 0.000 0.246 155 V C 2.223 178.241 176.094 -0.126 0.000 1.049 155 V CA 1.654 63.855 62.300 -0.165 0.000 1.024 155 V CB -0.509 31.105 31.823 -0.348 0.000 0.648 155 V HN 0.212 nan 8.190 nan 0.000 0.447 156 E N 0.508 120.660 120.200 -0.081 0.000 2.049 156 E HA -0.273 4.079 4.350 0.002 0.000 0.198 156 E C 2.393 178.984 176.600 -0.015 0.000 1.007 156 E CA 1.752 58.123 56.400 -0.048 0.000 0.809 156 E CB -0.521 29.159 29.700 -0.035 0.000 0.749 156 E HN 0.575 nan 8.360 nan 0.000 0.450 157 A N 1.341 124.161 122.820 -0.000 0.000 1.865 157 A HA -0.256 4.065 4.320 0.002 0.000 0.217 157 A C 2.141 179.750 177.584 0.043 0.000 1.191 157 A CA 1.891 53.940 52.037 0.021 0.000 0.623 157 A CB -0.650 18.365 19.000 0.025 0.000 0.826 157 A HN 0.261 nan 8.150 nan 0.000 0.444 158 E N -0.556 119.685 120.200 0.067 0.000 2.038 158 E HA -0.146 4.205 4.350 0.002 0.000 0.195 158 E C 2.049 178.716 176.600 0.112 0.000 1.000 158 E CA 1.518 57.988 56.400 0.116 0.000 0.803 158 E CB -0.189 29.631 29.700 0.200 0.000 0.750 158 E HN 0.345 nan 8.360 nan 0.000 0.448 159 V N 1.217 121.188 119.914 0.095 0.000 2.287 159 V HA -0.323 3.798 4.120 0.002 0.000 0.248 159 V C 2.391 178.518 176.094 0.055 0.000 1.053 159 V CA 1.942 64.294 62.300 0.087 0.000 1.027 159 V CB -0.883 30.967 31.823 0.044 0.000 0.646 159 V HN 0.396 nan 8.190 nan 0.000 0.447 160 A N 0.689 123.530 122.820 0.035 0.000 1.908 160 A HA -0.235 4.087 4.320 0.002 0.000 0.218 160 A C 2.477 180.080 177.584 0.032 0.000 1.181 160 A CA 2.679 54.732 52.037 0.027 0.000 0.627 160 A CB -0.666 18.344 19.000 0.017 0.000 0.818 160 A HN 0.712 nan 8.150 nan 0.000 0.445 161 S N -1.763 113.961 115.700 0.040 0.000 2.458 161 S HA -0.031 4.440 4.470 0.002 0.000 0.223 161 S C 1.588 176.215 174.600 0.046 0.000 1.019 161 S CA 1.366 59.590 58.200 0.040 0.000 0.937 161 S CB -0.486 62.738 63.200 0.040 0.000 0.788 161 S HN 0.818 nan 8.310 nan 0.000 0.511 162 T N -3.447 111.143 114.554 0.060 0.000 3.040 162 T HA 0.542 4.893 4.350 0.002 0.000 0.266 162 T C 1.547 176.280 174.700 0.055 0.000 1.005 162 T CA 0.762 62.900 62.100 0.062 0.000 0.906 162 T CB 0.183 69.103 68.868 0.087 0.000 1.082 162 T HN 1.077 nan 8.240 nan 0.000 0.531 163 G N 0.268 109.101 108.800 0.055 0.000 2.205 163 G HA2 -0.220 3.741 3.960 0.002 0.000 0.261 163 G HA3 -0.220 3.741 3.960 0.002 0.000 0.261 163 G C 0.219 175.153 174.900 0.056 0.000 0.980 163 G CA 0.577 45.705 45.100 0.045 0.000 0.632 163 G HN 1.019 nan 8.290 nan 0.000 0.533 164 T N -1.402 113.198 114.554 0.076 0.000 2.671 164 T HA 0.718 5.069 4.350 0.002 0.000 0.300 164 T C -1.101 173.706 174.700 0.178 0.000 1.238 164 T CA 0.390 62.534 62.100 0.075 0.000 1.020 164 T CB 1.565 70.386 68.868 -0.079 0.000 1.503 164 T HN 1.485 nan 8.240 nan 0.000 0.497 165 Y N -0.903 119.339 120.300 -0.098 0.000 2.853 165 Y HA 0.832 5.384 4.550 0.002 0.000 0.326 165 Y C -1.469 174.322 175.900 -0.182 0.000 1.384 165 Y CA -1.169 56.936 58.100 0.008 0.000 1.077 165 Y CB 0.786 39.281 38.460 0.057 0.000 1.395 165 Y HN 0.771 nan 8.280 nan 0.000 0.451 166 H N 0.041 119.056 119.070 -0.091 0.000 2.907 166 H HA 0.725 5.283 4.556 0.002 0.000 0.361 166 H C -1.233 174.090 175.328 -0.009 0.000 1.194 166 H CA -0.968 54.975 56.048 -0.175 0.000 1.152 166 H CB 1.842 31.584 29.762 -0.034 0.000 1.867 166 H HN 0.712 nan 8.280 nan 0.000 0.561 167 L N 1.380 122.677 121.223 0.122 0.000 2.334 167 L HA 0.525 4.866 4.340 0.002 0.000 0.275 167 L C 0.146 177.081 176.870 0.107 0.000 1.036 167 L CA -1.132 53.795 54.840 0.146 0.000 0.807 167 L CB 0.924 43.036 42.059 0.087 0.000 1.231 167 L HN 0.317 nan 8.230 nan 0.000 0.438 168 R N 1.205 121.748 120.500 0.071 0.000 2.490 168 R HA 0.076 4.417 4.340 0.002 0.000 0.278 168 R C 0.842 177.132 176.300 -0.017 0.000 1.069 168 R CA -0.307 55.805 56.100 0.020 0.000 1.080 168 R CB 0.927 31.221 30.300 -0.009 0.000 1.030 168 R HN 0.685 nan 8.270 nan 0.000 0.491 169 E N 1.440 121.633 120.200 -0.012 0.000 2.108 169 E HA -0.304 4.047 4.350 0.002 0.000 0.203 169 E C 1.434 178.019 176.600 -0.026 0.000 1.022 169 E CA 2.715 59.101 56.400 -0.024 0.000 0.823 169 E CB 0.157 29.850 29.700 -0.012 0.000 0.744 169 E HN 0.702 nan 8.360 nan 0.000 0.456 170 S N -0.045 115.640 115.700 -0.025 0.000 2.368 170 S HA -0.193 4.278 4.470 0.002 0.000 0.224 170 S C 1.791 176.382 174.600 -0.014 0.000 1.029 170 S CA 1.292 59.499 58.200 0.011 0.000 0.988 170 S CB -0.369 62.862 63.200 0.053 0.000 0.838 170 S HN 0.353 nan 8.310 nan 0.000 0.462 171 E N 1.103 121.167 120.200 -0.228 0.000 2.077 171 E HA -0.089 4.263 4.350 0.002 0.000 0.193 171 E C 2.057 178.768 176.600 0.184 0.000 0.989 171 E CA 1.144 57.429 56.400 -0.191 0.000 0.800 171 E CB -0.385 29.207 29.700 -0.180 0.000 0.746 171 E HN 0.439 nan 8.360 nan 0.000 0.452 172 L N 0.914 122.156 121.223 0.033 0.000 2.017 172 L HA -0.179 4.162 4.340 0.002 0.000 0.208 172 L C 2.257 179.104 176.870 -0.039 0.000 1.073 172 L CA 1.409 56.206 54.840 -0.071 0.000 0.745 172 L CB -0.300 41.665 42.059 -0.156 0.000 0.894 172 L HN -0.055 nan 8.230 nan 0.000 0.432 173 V N -0.469 119.454 119.914 0.016 0.000 2.332 173 V HA -0.315 3.807 4.120 0.002 0.000 0.248 173 V C 2.321 178.500 176.094 0.143 0.000 1.055 173 V CA 2.149 64.473 62.300 0.040 0.000 1.038 173 V CB -1.019 30.834 31.823 0.049 0.000 0.651 173 V HN 0.580 nan 8.190 nan 0.000 0.450 174 F N 2.090 122.123 119.950 0.139 0.000 2.186 174 F HA 0.060 4.588 4.527 0.002 0.000 0.299 174 F C 2.145 178.095 175.800 0.249 0.000 1.090 174 F CA 1.447 59.582 58.000 0.226 0.000 1.307 174 F CB -0.838 38.367 39.000 0.343 0.000 1.019 174 F HN 0.112 nan 8.300 nan 0.000 0.489 175 G N -0.022 108.842 108.800 0.106 0.000 2.418 175 G HA2 -0.199 3.762 3.960 0.002 0.000 0.217 175 G HA3 -0.199 3.762 3.960 0.002 0.000 0.217 175 G C 1.852 176.617 174.900 -0.226 0.000 1.158 175 G CA 0.829 45.882 45.100 -0.079 0.000 0.771 175 G HN 0.612 nan 8.290 nan 0.000 0.545 176 A N 1.006 123.722 122.820 -0.174 0.000 1.883 176 A HA -0.053 4.268 4.320 0.002 0.000 0.217 176 A C 2.307 179.889 177.584 -0.002 0.000 1.186 176 A CA 2.096 54.044 52.037 -0.148 0.000 0.624 176 A CB -0.413 18.529 19.000 -0.097 0.000 0.822 176 A HN 0.377 nan 8.150 nan 0.000 0.444 177 K N -0.787 119.653 120.400 0.066 0.000 2.097 177 K HA -0.122 4.199 4.320 0.002 0.000 0.206 177 K C 2.330 179.002 176.600 0.121 0.000 1.049 177 K CA 1.298 57.736 56.287 0.252 0.000 0.933 177 K CB -0.102 32.592 32.500 0.323 0.000 0.717 177 K HN 0.404 nan 8.250 nan 0.000 0.442 178 Q N 0.088 119.779 119.800 -0.181 0.000 2.119 178 Q HA -0.065 4.276 4.340 0.002 0.000 0.201 178 Q C 2.219 178.086 176.000 -0.220 0.000 0.972 178 Q CA 1.487 57.091 55.803 -0.332 0.000 0.847 178 Q CB -0.222 28.210 28.738 -0.511 0.000 0.903 178 Q HN 0.330 nan 8.270 nan 0.000 0.433 179 A N 0.215 122.913 122.820 -0.203 0.000 1.933 179 A HA -0.185 4.137 4.320 0.002 0.000 0.218 179 A C 1.801 179.435 177.584 0.083 0.000 1.175 179 A CA 1.364 53.252 52.037 -0.249 0.000 0.628 179 A CB -0.917 17.640 19.000 -0.739 0.000 0.814 179 A HN 0.533 nan 8.150 nan 0.000 0.444 180 W N 0.931 122.244 121.300 0.020 0.000 2.379 180 W HA -0.105 4.556 4.660 0.002 0.000 0.307 180 W C 2.318 178.794 176.519 -0.072 0.000 1.200 180 W CA 1.460 58.841 57.345 0.060 0.000 1.297 180 W CB -0.704 28.781 29.460 0.042 0.000 1.140 180 W HN 0.365 nan 8.180 nan 0.000 0.507 181 R N 0.359 120.777 120.500 -0.136 0.000 2.105 181 R HA -0.181 4.161 4.340 0.002 0.000 0.239 181 R C 1.512 177.646 176.300 -0.277 0.000 1.135 181 R CA 1.849 57.646 56.100 -0.505 0.000 0.967 181 R CB -0.518 29.160 30.300 -1.037 0.000 0.861 181 R HN 0.123 nan 8.270 nan 0.000 0.442 182 N N 0.356 118.953 118.700 -0.171 0.000 2.398 182 N HA 0.016 4.757 4.740 0.002 0.000 0.188 182 N C -0.284 175.184 175.510 -0.069 0.000 1.122 182 N CA 0.575 53.551 53.050 -0.123 0.000 0.866 182 N CB 0.437 38.857 38.487 -0.113 0.000 0.970 182 N HN 0.145 nan 8.380 nan 0.000 0.462 183 A N 2.389 125.214 122.820 0.009 0.000 2.500 183 A HA 0.172 4.493 4.320 0.002 0.000 0.285 183 A C -1.189 176.370 177.584 -0.043 0.000 1.183 183 A CA -0.810 51.233 52.037 0.010 0.000 0.851 183 A CB 0.169 19.219 19.000 0.083 0.000 1.091 183 A HN 0.018 nan 8.150 nan 0.000 0.521 184 P HA -0.119 nan 4.420 nan 0.000 0.220 184 P C 1.104 178.339 177.300 -0.108 0.000 1.148 184 P CA 1.166 64.196 63.100 -0.116 0.000 0.803 184 P CB 0.158 31.754 31.700 -0.173 0.000 0.782 185 R N -2.328 118.080 120.500 -0.154 0.000 2.317 185 R HA 0.150 4.491 4.340 0.002 0.000 0.208 185 R C 0.270 176.571 176.300 0.002 0.000 0.914 185 R CA -0.172 55.871 56.100 -0.096 0.000 1.060 185 R CB -0.422 29.673 30.300 -0.342 0.000 1.015 185 R HN 0.177 nan 8.270 nan 0.000 0.498 186 C N 0.366 119.646 119.300 -0.034 0.000 2.347 186 C HA 0.218 4.679 4.460 0.002 0.000 0.353 186 C C 1.784 176.705 174.990 -0.115 0.000 1.273 186 C CA -0.584 58.431 59.018 -0.005 0.000 1.861 186 C CB 0.768 28.572 27.740 0.107 0.000 2.420 186 C HN 0.278 nan 8.230 nan 0.000 0.542 187 V N 5.880 125.700 119.914 -0.156 0.000 3.647 187 V HA 0.268 4.389 4.120 0.002 0.000 0.279 187 V C 1.658 177.747 176.094 -0.009 0.000 1.314 187 V CA 1.690 63.808 62.300 -0.303 0.000 1.125 187 V CB 0.067 31.722 31.823 -0.279 0.000 0.907 187 V HN 1.079 nan 8.190 nan 0.000 0.434 188 G N -0.583 108.247 108.800 0.052 0.000 3.434 188 G HA2 0.060 4.022 3.960 0.002 0.000 0.258 188 G HA3 0.060 4.022 3.960 0.002 0.000 0.258 188 G C 1.209 176.133 174.900 0.041 0.000 1.128 188 G CA -0.320 44.831 45.100 0.086 0.000 0.792 188 G HN 0.418 nan 8.290 nan 0.000 0.539 189 R N -0.271 120.157 120.500 -0.121 0.000 2.355 189 R HA -0.030 4.311 4.340 0.002 0.000 0.219 189 R C 2.025 177.926 176.300 -0.664 0.000 1.107 189 R CA 0.284 56.022 56.100 -0.604 0.000 1.021 189 R CB -0.171 29.707 30.300 -0.704 0.000 0.852 189 R HN 0.410 nan 8.270 nan 0.000 0.475 190 I N 1.092 121.450 120.570 -0.352 0.000 2.567 190 I HA -0.243 3.929 4.170 0.002 0.000 0.257 190 I C 1.524 177.594 176.117 -0.079 0.000 1.184 190 I CA 1.616 62.895 61.300 -0.036 0.000 1.451 190 I CB 0.050 38.094 38.000 0.074 0.000 1.089 190 I HN 0.112 nan 8.210 nan 0.000 0.441 191 Q N -0.220 119.454 119.800 -0.211 0.000 2.392 191 Q HA -0.063 4.278 4.340 0.002 0.000 0.203 191 Q C 1.750 177.353 176.000 -0.662 0.000 0.917 191 Q CA 0.471 56.129 55.803 -0.242 0.000 0.939 191 Q CB -0.404 28.346 28.738 0.019 0.000 1.063 191 Q HN 0.833 nan 8.270 nan 0.000 0.516 192 W N 0.550 121.093 121.300 -1.262 0.000 2.316 192 W HA -0.180 4.481 4.660 0.002 0.000 0.279 192 W C 1.079 177.297 176.519 -0.502 0.000 1.208 192 W CA 1.176 57.651 57.345 -1.451 0.000 1.182 192 W CB -1.212 27.629 29.460 -1.032 0.000 1.134 192 W HN 0.041 nan 8.180 nan 0.000 0.560 193 G N 1.079 109.263 108.800 -1.027 0.000 2.464 193 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 193 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 193 G C 0.799 175.499 174.900 -0.333 0.000 1.138 193 G CA 0.177 44.740 45.100 -0.896 0.000 0.793 193 G HN 0.240 nan 8.290 nan 0.000 0.539 194 K N 0.267 120.573 120.400 -0.157 0.000 2.296 194 K HA 0.506 4.827 4.320 0.002 0.000 0.257 194 K C -1.648 175.055 176.600 0.172 0.000 1.088 194 K CA -0.645 55.651 56.287 0.015 0.000 0.980 194 K CB 0.393 32.926 32.500 0.055 0.000 1.430 194 K HN 0.071 nan 8.250 nan 0.000 0.441 195 L N 3.647 124.951 121.223 0.136 0.000 2.446 195 L HA 0.304 4.645 4.340 0.002 0.000 0.268 195 L C -1.235 175.618 176.870 -0.029 0.000 0.975 195 L CA -0.428 54.499 54.840 0.146 0.000 0.848 195 L CB 1.771 43.997 42.059 0.278 0.000 1.225 195 L HN 0.472 nan 8.230 nan 0.000 0.410 196 Q N 3.422 123.148 119.800 -0.124 0.000 2.296 196 Q HA 0.462 4.803 4.340 0.002 0.000 0.263 196 Q C -1.459 174.142 176.000 -0.665 0.000 1.026 196 Q CA 0.122 55.676 55.803 -0.414 0.000 0.912 196 Q CB 0.910 29.313 28.738 -0.558 0.000 1.198 196 Q HN 0.533 nan 8.270 nan 0.000 0.407 197 V N 6.083 125.644 119.914 -0.589 0.000 2.427 197 V HA 0.472 4.593 4.120 0.002 0.000 0.286 197 V C -0.655 175.063 176.094 -0.627 0.000 1.034 197 V CA -0.543 61.456 62.300 -0.502 0.000 0.893 197 V CB 0.737 32.416 31.823 -0.239 0.000 0.982 197 V HN 0.620 nan 8.190 nan 0.000 0.452 198 F N 2.195 122.038 119.950 -0.179 0.000 2.444 198 F HA 0.420 4.949 4.527 0.002 0.000 0.342 198 F C 0.246 175.900 175.800 -0.243 0.000 1.121 198 F CA -1.194 56.694 58.000 -0.187 0.000 0.997 198 F CB 1.334 40.231 39.000 -0.172 0.000 1.130 198 F HN 0.392 nan 8.300 nan 0.000 0.454 199 D N 2.778 123.164 120.400 -0.023 0.000 2.365 199 D HA 0.448 5.089 4.640 0.002 0.000 0.237 199 D C 0.053 176.201 176.300 -0.255 0.000 1.190 199 D CA 0.118 54.034 54.000 -0.140 0.000 0.867 199 D CB 1.241 41.995 40.800 -0.076 0.000 1.050 199 D HN 0.635 nan 8.370 nan 0.000 0.491 200 A N 4.476 126.984 122.820 -0.521 0.000 2.637 200 A HA 0.156 4.478 4.320 0.002 0.000 0.293 200 A C 1.445 178.719 177.584 -0.516 0.000 1.216 200 A CA -0.384 51.062 52.037 -0.985 0.000 0.956 200 A CB 0.054 17.988 19.000 -1.776 0.000 1.174 200 A HN 0.516 nan 8.150 nan 0.000 0.525 201 R N 1.071 121.409 120.500 -0.271 0.000 2.339 201 R HA -0.033 4.308 4.340 0.002 0.000 0.199 201 R C -0.053 176.204 176.300 -0.072 0.000 1.018 201 R CA 0.987 57.009 56.100 -0.131 0.000 1.036 201 R CB 0.056 30.336 30.300 -0.032 0.000 0.899 201 R HN 0.642 nan 8.270 nan 0.000 0.473 202 D N -0.486 119.883 120.400 -0.052 0.000 3.035 202 D HA 0.015 4.657 4.640 0.002 0.000 0.290 202 D C -0.697 175.674 176.300 0.118 0.000 1.360 202 D CA -0.390 53.636 54.000 0.043 0.000 0.862 202 D CB -0.327 40.515 40.800 0.070 0.000 1.078 202 D HN -0.064 nan 8.370 nan 0.000 0.487 203 C N 0.154 119.504 119.300 0.083 0.000 2.341 203 C HA 0.529 4.990 4.460 0.002 0.000 0.338 203 C C 1.440 176.584 174.990 0.256 0.000 1.257 203 C CA -0.215 58.924 59.018 0.203 0.000 1.883 203 C CB 1.026 28.876 27.740 0.183 0.000 2.334 203 C HN 0.512 nan 8.230 nan 0.000 0.524 204 S N 0.962 116.831 115.700 0.282 0.000 2.575 204 S HA 0.168 4.639 4.470 0.002 0.000 0.230 204 S C 0.304 175.048 174.600 0.240 0.000 1.062 204 S CA 0.081 58.443 58.200 0.270 0.000 0.913 204 S CB 0.213 63.516 63.200 0.172 0.000 0.837 204 S HN 0.943 nan 8.310 nan 0.000 0.487 205 S N 0.024 115.856 115.700 0.221 0.000 2.651 205 S HA 0.824 5.296 4.470 0.002 0.000 0.279 205 S C 0.792 175.469 174.600 0.128 0.000 1.148 205 S CA -0.230 58.057 58.200 0.146 0.000 0.837 205 S CB 1.322 64.596 63.200 0.122 0.000 1.138 205 S HN 0.105 nan 8.310 nan 0.000 0.478 206 A N 0.569 123.446 122.820 0.096 0.000 1.933 206 A HA -0.092 4.229 4.320 0.002 0.000 0.218 206 A C 2.142 179.693 177.584 -0.055 0.000 1.175 206 A CA 2.178 54.247 52.037 0.053 0.000 0.628 206 A CB -1.265 17.869 19.000 0.224 0.000 0.814 206 A HN 0.876 nan 8.150 nan 0.000 0.444 207 Q N 0.360 120.261 119.800 0.170 0.000 2.096 207 Q HA -0.202 4.139 4.340 0.002 0.000 0.204 207 Q C 1.783 177.817 176.000 0.057 0.000 0.982 207 Q CA 2.419 58.328 55.803 0.175 0.000 0.850 207 Q CB -0.430 28.459 28.738 0.251 0.000 0.901 207 Q HN 0.754 nan 8.270 nan 0.000 0.422 208 E N -0.739 119.516 120.200 0.091 0.000 2.106 208 E HA -0.142 4.210 4.350 0.002 0.000 0.192 208 E C 2.048 178.760 176.600 0.186 0.000 0.984 208 E CA 1.247 57.721 56.400 0.123 0.000 0.806 208 E CB -0.127 29.695 29.700 0.202 0.000 0.750 208 E HN 0.463 nan 8.360 nan 0.000 0.458 209 M N -0.070 119.588 119.600 0.097 0.000 2.117 209 M HA -0.136 4.345 4.480 0.002 0.000 0.262 209 M C 2.167 178.475 176.300 0.013 0.000 1.065 209 M CA 1.316 56.616 55.300 0.000 0.000 1.114 209 M CB -0.282 32.076 32.600 -0.403 0.000 1.361 209 M HN 0.124 nan 8.290 nan 0.000 0.408 210 F N 0.916 120.633 119.950 -0.388 0.000 2.161 210 F HA -0.252 4.277 4.527 0.002 0.000 0.300 210 F C 2.155 177.840 175.800 -0.191 0.000 1.089 210 F CA 1.625 59.340 58.000 -0.475 0.000 1.282 210 F CB -0.074 38.298 39.000 -1.046 0.000 1.010 210 F HN 0.058 nan 8.300 nan 0.000 0.485 211 T N -0.413 113.975 114.554 -0.276 0.000 2.668 211 T HA -0.218 4.133 4.350 0.002 0.000 0.262 211 T C 1.542 176.068 174.700 -0.290 0.000 1.045 211 T CA 1.829 63.718 62.100 -0.350 0.000 1.152 211 T CB -0.853 67.852 68.868 -0.272 0.000 0.864 211 T HN 0.333 nan 8.240 nan 0.000 0.419 212 Y N 1.090 121.347 120.300 -0.072 0.000 2.114 212 Y HA -0.135 4.416 4.550 0.002 0.000 0.282 212 Y C 2.390 178.254 175.900 -0.060 0.000 1.165 212 Y CA 1.050 59.123 58.100 -0.045 0.000 1.148 212 Y CB -0.417 38.128 38.460 0.141 0.000 0.972 212 Y HN 0.154 nan 8.280 nan 0.000 0.504 213 I N -1.477 119.201 120.570 0.180 0.000 2.286 213 I HA -0.374 3.797 4.170 0.002 0.000 0.248 213 I C 2.287 178.358 176.117 -0.076 0.000 1.115 213 I CA 1.022 62.363 61.300 0.069 0.000 1.392 213 I CB -0.455 37.577 38.000 0.054 0.000 1.065 213 I HN 0.370 nan 8.210 nan 0.000 0.418 214 C N 0.696 119.827 119.300 -0.281 0.000 2.435 214 C HA -0.102 4.360 4.460 0.002 0.000 0.279 214 C C 2.565 177.462 174.990 -0.154 0.000 1.321 214 C CA 0.696 59.537 59.018 -0.295 0.000 1.752 214 C CB -1.334 26.086 27.740 -0.533 0.000 1.959 214 C HN 0.546 nan 8.230 nan 0.000 0.500 215 N N -0.037 118.560 118.700 -0.172 0.000 2.216 215 N HA -0.124 4.618 4.740 0.002 0.000 0.183 215 N C 1.444 176.877 175.510 -0.129 0.000 1.017 215 N CA 1.266 54.211 53.050 -0.174 0.000 0.861 215 N CB -0.727 37.590 38.487 -0.283 0.000 0.986 215 N HN 0.741 nan 8.380 nan 0.000 0.428 216 H N 0.975 119.920 119.070 -0.207 0.000 2.319 216 H HA 0.050 4.607 4.556 0.002 0.000 0.299 216 H C 2.139 177.518 175.328 0.085 0.000 1.092 216 H CA 1.536 57.539 56.048 -0.075 0.000 1.302 216 H CB -0.044 29.717 29.762 -0.002 0.000 1.373 216 H HN 0.087 nan 8.280 nan 0.000 0.497 217 I N 0.544 121.274 120.570 0.267 0.000 2.179 217 I HA -0.259 3.912 4.170 0.002 0.000 0.242 217 I C 2.390 178.589 176.117 0.136 0.000 1.088 217 I CA 1.427 62.853 61.300 0.209 0.000 1.357 217 I CB -0.281 37.782 38.000 0.104 0.000 1.051 217 I HN 0.313 nan 8.210 nan 0.000 0.409 218 K N -0.009 120.438 120.400 0.079 0.000 2.032 218 K HA -0.256 4.065 4.320 0.002 0.000 0.209 218 K C 2.225 178.876 176.600 0.084 0.000 1.048 218 K CA 1.908 58.230 56.287 0.057 0.000 0.927 218 K CB -0.425 32.088 32.500 0.022 0.000 0.712 218 K HN 0.263 nan 8.250 nan 0.000 0.441 219 Y N 1.341 121.644 120.300 0.004 0.000 2.133 219 Y HA -0.234 4.317 4.550 0.002 0.000 0.287 219 Y C 2.279 178.214 175.900 0.058 0.000 1.134 219 Y CA 1.478 59.605 58.100 0.044 0.000 1.133 219 Y CB -0.462 38.058 38.460 0.100 0.000 0.987 219 Y HN 0.052 nan 8.280 nan 0.000 0.502 220 A N -0.388 122.583 122.820 0.251 0.000 1.865 220 A HA -0.243 4.078 4.320 0.002 0.000 0.217 220 A C 2.213 179.860 177.584 0.105 0.000 1.191 220 A CA 2.705 54.852 52.037 0.183 0.000 0.623 220 A CB -1.470 17.652 19.000 0.202 0.000 0.826 220 A HN 0.539 nan 8.150 nan 0.000 0.444 221 T N -0.221 114.398 114.554 0.107 0.000 2.788 221 T HA -0.131 4.220 4.350 0.002 0.000 0.268 221 T C 0.980 175.697 174.700 0.029 0.000 1.044 221 T CA 0.862 63.018 62.100 0.093 0.000 1.139 221 T CB -0.701 68.225 68.868 0.096 0.000 0.867 221 T HN 0.750 nan 8.240 nan 0.000 0.454 222 N N 1.521 120.202 118.700 -0.031 0.000 2.696 222 N HA -0.304 4.438 4.740 0.002 0.000 0.271 222 N C -0.746 174.741 175.510 -0.038 0.000 0.997 222 N CA -0.153 52.850 53.050 -0.079 0.000 0.801 222 N CB -0.273 38.114 38.487 -0.167 0.000 0.913 222 N HN 0.158 nan 8.380 nan 0.000 0.557 223 R N -1.075 119.417 120.500 -0.014 0.000 3.627 223 R HA -0.217 4.124 4.340 0.002 0.000 0.281 223 R C 1.367 177.665 176.300 -0.004 0.000 1.140 223 R CA 1.472 57.566 56.100 -0.009 0.000 0.761 223 R CB -2.482 27.806 30.300 -0.020 0.000 1.181 223 R HN 1.040 nan 8.270 nan 0.000 0.472 224 G N -0.451 108.360 108.800 0.017 0.000 2.217 224 G HA2 -0.356 3.606 3.960 0.002 0.000 0.246 224 G HA3 -0.356 3.606 3.960 0.002 0.000 0.246 224 G C 0.069 174.979 174.900 0.016 0.000 0.990 224 G CA 0.261 45.379 45.100 0.030 0.000 0.627 224 G HN 0.477 nan 8.290 nan 0.000 0.522 225 N N 1.179 119.870 118.700 -0.014 0.000 3.234 225 N HA 0.370 5.111 4.740 0.002 0.000 0.272 225 N C 0.372 175.863 175.510 -0.033 0.000 1.254 225 N CA -0.452 52.569 53.050 -0.049 0.000 1.087 225 N CB -0.088 38.361 38.487 -0.063 0.000 1.356 225 N HN 0.170 nan 8.380 nan 0.000 0.511 226 L N 2.188 123.422 121.223 0.019 0.000 2.573 226 L HA -0.017 4.325 4.340 0.002 0.000 0.290 226 L C 0.890 177.879 176.870 0.198 0.000 1.247 226 L CA 1.076 55.997 54.840 0.135 0.000 0.876 226 L CB 0.019 42.250 42.059 0.286 0.000 1.123 226 L HN 0.265 nan 8.230 nan 0.000 0.505 227 R N 1.354 121.985 120.500 0.218 0.000 2.532 227 R HA 0.437 4.779 4.340 0.002 0.000 0.297 227 R C -0.668 175.813 176.300 0.303 0.000 0.984 227 R CA -0.660 55.597 56.100 0.261 0.000 0.884 227 R CB 1.673 32.001 30.300 0.045 0.000 1.182 227 R HN 0.585 nan 8.270 nan 0.000 0.442 228 S N 1.584 117.459 115.700 0.291 0.000 2.549 228 S HA 0.451 4.922 4.470 0.002 0.000 0.283 228 S C -0.182 174.463 174.600 0.076 0.000 1.320 228 S CA -0.209 58.045 58.200 0.091 0.000 1.058 228 S CB 1.160 64.344 63.200 -0.027 0.000 0.882 228 S HN 0.708 nan 8.310 nan 0.000 0.498 229 A N 2.680 125.501 122.820 0.003 0.000 2.610 229 A HA 0.853 5.175 4.320 0.002 0.000 0.291 229 A C -1.283 176.348 177.584 0.078 0.000 1.086 229 A CA -0.682 51.305 52.037 -0.083 0.000 0.677 229 A CB 1.192 20.079 19.000 -0.189 0.000 1.278 229 A HN 0.783 nan 8.150 nan 0.000 0.414 230 I N -0.022 120.587 120.570 0.066 0.000 2.827 230 I HA 0.656 4.828 4.170 0.002 0.000 0.298 230 I C -1.253 175.009 176.117 0.241 0.000 1.235 230 I CA -0.174 61.280 61.300 0.258 0.000 1.021 230 I CB 2.518 40.599 38.000 0.134 0.000 1.259 230 I HN 0.621 nan 8.210 nan 0.000 0.427 231 T N 5.798 120.480 114.554 0.214 0.000 2.840 231 T HA 0.454 4.805 4.350 0.002 0.000 0.287 231 T C -0.899 173.603 174.700 -0.330 0.000 0.991 231 T CA -0.373 61.707 62.100 -0.032 0.000 0.964 231 T CB 1.585 70.391 68.868 -0.103 0.000 0.954 231 T HN 0.239 nan 8.240 nan 0.000 0.438 232 V N 4.897 124.562 119.914 -0.416 0.000 2.350 232 V HA 0.501 4.623 4.120 0.002 0.000 0.276 232 V C -0.447 175.362 176.094 -0.476 0.000 1.028 232 V CA -0.759 61.310 62.300 -0.386 0.000 0.860 232 V CB 0.047 31.617 31.823 -0.421 0.000 0.990 232 V HN 0.712 nan 8.190 nan 0.000 0.453 233 F N 4.914 124.788 119.950 -0.126 0.000 2.375 233 F HA 0.527 5.055 4.527 0.002 0.000 0.317 233 F C -1.803 173.868 175.800 -0.213 0.000 1.124 233 F CA -2.506 55.340 58.000 -0.258 0.000 1.050 233 F CB 0.237 39.081 39.000 -0.259 0.000 1.314 233 F HN 0.294 nan 8.300 nan 0.000 0.511 234 P HA -0.070 nan 4.420 nan 0.000 0.263 234 P C -0.899 176.349 177.300 -0.087 0.000 1.168 234 P CA 0.156 63.092 63.100 -0.273 0.000 0.759 234 P CB 0.162 31.446 31.700 -0.694 0.000 0.782 235 Q N 3.684 123.411 119.800 -0.122 0.000 2.471 235 Q HA 0.191 4.532 4.340 0.002 0.000 0.223 235 Q C -0.227 175.646 176.000 -0.211 0.000 1.045 235 Q CA -0.393 55.125 55.803 -0.474 0.000 0.956 235 Q CB 0.592 28.790 28.738 -0.900 0.000 1.249 235 Q HN 0.346 nan 8.270 nan 0.000 0.549 236 R N -0.207 120.148 120.500 -0.241 0.000 2.582 236 R HA 0.539 4.880 4.340 0.002 0.000 0.271 236 R C -0.725 175.510 176.300 -0.109 0.000 1.078 236 R CA 0.071 56.114 56.100 -0.094 0.000 1.127 236 R CB 0.827 31.069 30.300 -0.097 0.000 1.038 236 R HN 0.716 nan 8.270 nan 0.000 0.500 237 A N 3.161 125.959 122.820 -0.036 0.000 2.414 237 A HA 0.516 4.837 4.320 0.002 0.000 0.306 237 A C -2.507 175.065 177.584 -0.019 0.000 1.054 237 A CA -1.980 50.037 52.037 -0.034 0.000 0.724 237 A CB 1.317 20.324 19.000 0.011 0.000 1.267 237 A HN 0.423 nan 8.150 nan 0.000 0.418 238 P HA 0.244 nan 4.420 nan 0.000 0.260 238 P C 0.878 178.177 177.300 -0.001 0.000 1.172 238 P CA 2.088 65.181 63.100 -0.012 0.000 0.760 238 P CB 0.418 32.112 31.700 -0.009 0.000 0.773 239 G N 2.465 111.264 108.800 -0.001 0.000 2.372 239 G HA2 -0.267 3.694 3.960 0.002 0.000 0.297 239 G HA3 -0.267 3.694 3.960 0.002 0.000 0.297 239 G C -0.033 174.871 174.900 0.006 0.000 1.005 239 G CA 0.036 45.138 45.100 0.003 0.000 1.173 239 G HN 0.782 nan 8.290 nan 0.000 0.511 240 R N -0.508 119.995 120.500 0.005 0.000 2.579 240 R HA 0.497 4.838 4.340 0.002 0.000 0.260 240 R C 0.547 176.848 176.300 0.000 0.000 1.103 240 R CA -0.206 55.896 56.100 0.004 0.000 0.942 240 R CB 0.708 31.018 30.300 0.017 0.000 1.251 240 R HN 0.780 nan 8.270 nan 0.000 0.450 241 G N 2.271 111.062 108.800 -0.017 0.000 2.432 241 G HA2 0.074 4.036 3.960 0.002 0.000 0.239 241 G HA3 0.074 4.036 3.960 0.002 0.000 0.239 241 G C -0.379 174.509 174.900 -0.020 0.000 1.291 241 G CA -0.218 44.871 45.100 -0.019 0.000 0.863 241 G HN 0.560 nan 8.290 nan 0.000 0.560 242 D N 0.287 120.701 120.400 0.024 0.000 2.339 242 D HA 0.254 4.895 4.640 0.002 0.000 0.245 242 D C 0.104 176.459 176.300 0.091 0.000 1.115 242 D CA 0.145 54.199 54.000 0.090 0.000 0.917 242 D CB 0.769 41.622 40.800 0.088 0.000 1.192 242 D HN 0.133 nan 8.370 nan 0.000 0.428 243 F N 1.428 121.403 119.950 0.042 0.000 2.443 243 F HA 0.299 4.828 4.527 0.002 0.000 0.353 243 F C 1.164 176.997 175.800 0.054 0.000 1.101 243 F CA 0.163 58.179 58.000 0.027 0.000 1.226 243 F CB 0.615 39.620 39.000 0.008 0.000 1.140 243 F HN -0.143 nan 8.300 nan 0.000 0.557 244 R N 3.140 123.773 120.500 0.221 0.000 2.739 244 R HA 0.544 4.885 4.340 0.002 0.000 0.271 244 R C -1.447 174.994 176.300 0.235 0.000 1.010 244 R CA -0.868 55.376 56.100 0.239 0.000 0.897 244 R CB 2.110 32.590 30.300 0.300 0.000 1.236 244 R HN 0.601 nan 8.270 nan 0.000 0.466 245 I N 1.604 122.317 120.570 0.239 0.000 2.437 245 I HA 0.161 4.333 4.170 0.002 0.000 0.279 245 I C 0.357 176.678 176.117 0.339 0.000 1.028 245 I CA -0.475 60.953 61.300 0.213 0.000 1.142 245 I CB 1.152 39.218 38.000 0.110 0.000 1.266 245 I HN 0.528 nan 8.210 nan 0.000 0.461 246 W N 3.303 124.648 121.300 0.076 0.000 2.350 246 W HA -0.143 4.518 4.660 0.002 0.000 0.289 246 W C 1.046 177.666 176.519 0.168 0.000 1.215 246 W CA 0.303 57.757 57.345 0.183 0.000 1.236 246 W CB -0.909 28.643 29.460 0.154 0.000 1.130 246 W HN 0.410 nan 8.180 nan 0.000 0.541 247 N N -0.685 118.178 118.700 0.272 0.000 2.415 247 N HA -0.003 4.739 4.740 0.002 0.000 0.248 247 N C 1.192 176.767 175.510 0.109 0.000 1.271 247 N CA 0.553 53.687 53.050 0.140 0.000 0.913 247 N CB 0.679 39.189 38.487 0.038 0.000 1.129 247 N HN -0.269 nan 8.380 nan 0.000 0.444 248 S N 0.105 115.854 115.700 0.082 0.000 2.406 248 S HA 0.051 4.522 4.470 0.002 0.000 0.224 248 S C -0.005 174.596 174.600 0.000 0.000 1.030 248 S CA 1.006 59.244 58.200 0.063 0.000 0.958 248 S CB 0.112 63.368 63.200 0.093 0.000 0.811 248 S HN 0.559 nan 8.310 nan 0.000 0.489 249 Q N -0.474 119.311 119.800 -0.025 0.000 2.456 249 Q HA 0.413 4.754 4.340 0.002 0.000 0.283 249 Q C 0.258 176.185 176.000 -0.122 0.000 1.084 249 Q CA -0.494 55.259 55.803 -0.083 0.000 0.801 249 Q CB 1.718 30.437 28.738 -0.031 0.000 1.434 249 Q HN 0.161 nan 8.270 nan 0.000 0.419 250 L N 0.229 121.365 121.223 -0.145 0.000 2.265 250 L HA 0.004 4.346 4.340 0.002 0.000 0.215 250 L C 0.199 176.951 176.870 -0.196 0.000 1.117 250 L CA 0.756 55.517 54.840 -0.132 0.000 0.782 250 L CB 0.122 42.111 42.059 -0.117 0.000 0.914 250 L HN 0.260 nan 8.230 nan 0.000 0.441 251 V N 0.580 120.288 119.914 -0.343 0.000 2.482 251 V HA 0.463 4.584 4.120 0.002 0.000 0.295 251 V C -0.402 175.136 176.094 -0.926 0.000 1.026 251 V CA -0.684 61.237 62.300 -0.632 0.000 0.856 251 V CB 1.863 33.199 31.823 -0.812 0.000 1.001 251 V HN 0.155 nan 8.190 nan 0.000 0.424 252 R N 3.070 123.183 120.500 -0.644 0.000 2.626 252 R HA 0.497 4.838 4.340 0.002 0.000 0.274 252 R C -1.832 174.292 176.300 -0.293 0.000 1.031 252 R CA -0.840 54.990 56.100 -0.451 0.000 0.898 252 R CB 2.524 32.730 30.300 -0.157 0.000 1.222 252 R HN 0.560 nan 8.270 nan 0.000 0.455 253 Y N 0.830 121.107 120.300 -0.040 0.000 2.319 253 Y HA 0.317 4.868 4.550 0.002 0.000 0.328 253 Y C 1.094 176.955 175.900 -0.065 0.000 1.133 253 Y CA -0.567 57.531 58.100 -0.003 0.000 1.265 253 Y CB 0.759 39.293 38.460 0.125 0.000 1.218 253 Y HN 0.678 nan 8.280 nan 0.000 0.508 254 A N 1.954 124.788 122.820 0.022 0.000 2.466 254 A HA 0.505 4.827 4.320 0.002 0.000 0.238 254 A C 0.701 178.030 177.584 -0.424 0.000 1.074 254 A CA 0.331 52.214 52.037 -0.257 0.000 0.774 254 A CB -0.256 18.512 19.000 -0.386 0.000 1.015 254 A HN 0.967 nan 8.150 nan 0.000 0.498 255 G N 0.490 109.028 108.800 -0.438 0.000 2.728 255 G HA2 0.531 4.492 3.960 0.002 0.000 0.296 255 G HA3 0.531 4.492 3.960 0.002 0.000 0.296 255 G C -0.986 173.756 174.900 -0.262 0.000 1.401 255 G CA -0.283 44.622 45.100 -0.326 0.000 1.007 255 G HN 0.571 nan 8.290 nan 0.000 0.527 256 Y N 1.983 122.294 120.300 0.020 0.000 2.454 256 Y HA 0.356 4.908 4.550 0.002 0.000 0.345 256 Y C 1.149 177.051 175.900 0.002 0.000 0.970 256 Y CA -0.980 57.135 58.100 0.025 0.000 1.204 256 Y CB 1.084 39.557 38.460 0.023 0.000 1.122 256 Y HN 0.364 nan 8.280 nan 0.000 0.514 257 R N 4.154 124.736 120.500 0.137 0.000 2.399 257 R HA 0.050 4.391 4.340 0.002 0.000 0.324 257 R C -0.190 176.154 176.300 0.073 0.000 1.030 257 R CA 0.102 56.248 56.100 0.077 0.000 0.984 257 R CB 0.343 30.675 30.300 0.054 0.000 0.961 257 R HN 0.775 nan 8.270 nan 0.000 0.433 258 Q N 1.655 121.488 119.800 0.057 0.000 2.308 258 Q HA -0.041 4.300 4.340 0.002 0.000 0.207 258 Q C 1.322 177.334 176.000 0.020 0.000 1.035 258 Q CA -0.607 55.217 55.803 0.035 0.000 1.008 258 Q CB 0.734 29.489 28.738 0.028 0.000 1.168 258 Q HN 0.648 nan 8.270 nan 0.000 0.565 259 Q N 1.334 121.139 119.800 0.009 0.000 1.978 259 Q HA -0.276 4.066 4.340 0.002 0.000 0.211 259 Q C 0.711 176.716 176.000 0.007 0.000 1.013 259 Q CA 2.348 58.154 55.803 0.005 0.000 0.869 259 Q CB -1.216 27.521 28.738 -0.002 0.000 0.953 259 Q HN 0.873 nan 8.270 nan 0.000 0.415 260 D N -0.028 120.376 120.400 0.007 0.000 2.403 260 D HA 0.057 4.698 4.640 0.002 0.000 0.260 260 D C 1.056 177.362 176.300 0.011 0.000 1.243 260 D CA 0.895 54.900 54.000 0.008 0.000 0.918 260 D CB -0.550 40.254 40.800 0.006 0.000 0.939 260 D HN 0.662 nan 8.370 nan 0.000 0.507 261 G N 0.806 109.614 108.800 0.014 0.000 2.302 261 G HA2 -0.407 3.554 3.960 0.002 0.000 0.263 261 G HA3 -0.407 3.554 3.960 0.002 0.000 0.263 261 G C 0.684 175.594 174.900 0.017 0.000 0.995 261 G CA 0.864 45.974 45.100 0.016 0.000 0.622 261 G HN 0.785 nan 8.290 nan 0.000 0.538 262 S N -0.879 114.830 115.700 0.015 0.000 2.650 262 S HA 0.578 5.049 4.470 0.002 0.000 0.251 262 S C 0.256 174.862 174.600 0.010 0.000 1.325 262 S CA 0.399 58.606 58.200 0.011 0.000 0.967 262 S CB 1.593 64.798 63.200 0.009 0.000 1.000 262 S HN 1.264 nan 8.310 nan 0.000 0.584 263 V N 0.756 120.667 119.914 -0.005 0.000 2.841 263 V HA 0.624 4.745 4.120 0.002 0.000 0.310 263 V C -0.465 175.605 176.094 -0.040 0.000 1.090 263 V CA -0.880 61.410 62.300 -0.017 0.000 0.930 263 V CB 1.948 33.743 31.823 -0.046 0.000 1.014 263 V HN 0.941 nan 8.190 nan 0.000 0.425 264 R N 2.377 122.874 120.500 -0.005 0.000 2.265 264 R HA 0.749 5.091 4.340 0.002 0.000 0.328 264 R C 0.295 176.535 176.300 -0.100 0.000 0.969 264 R CA 0.948 57.051 56.100 0.005 0.000 0.832 264 R CB 0.756 31.148 30.300 0.153 0.000 1.139 264 R HN 1.387 nan 8.270 nan 0.000 0.457 265 G N 2.912 111.555 108.800 -0.263 0.000 2.445 265 G HA2 -0.223 3.739 3.960 0.002 0.000 0.212 265 G HA3 -0.223 3.739 3.960 0.002 0.000 0.212 265 G C -1.360 173.097 174.900 -0.739 0.000 1.217 265 G CA -0.150 44.696 45.100 -0.424 0.000 1.002 265 G HN 0.629 nan 8.290 nan 0.000 0.574 266 D N 1.813 121.957 120.400 -0.427 0.000 2.365 266 D HA 0.519 5.160 4.640 0.002 0.000 0.237 266 D C -1.032 175.173 176.300 -0.158 0.000 1.190 266 D CA -1.825 52.001 54.000 -0.290 0.000 0.867 266 D CB 1.383 42.361 40.800 0.297 0.000 1.050 266 D HN -0.007 nan 8.370 nan 0.000 0.491 267 P HA -0.071 nan 4.420 nan 0.000 0.223 267 P C 0.726 178.041 177.300 0.024 0.000 1.144 267 P CA 0.729 63.792 63.100 -0.062 0.000 0.783 267 P CB 0.327 31.999 31.700 -0.047 0.000 0.771 268 A N -0.686 122.173 122.820 0.065 0.000 2.123 268 A HA -0.034 4.288 4.320 0.002 0.000 0.214 268 A C 1.515 179.157 177.584 0.097 0.000 1.152 268 A CA 0.944 53.048 52.037 0.111 0.000 0.728 268 A CB -0.653 18.437 19.000 0.150 0.000 0.814 268 A HN 0.126 nan 8.150 nan 0.000 0.464 269 N N -0.081 118.658 118.700 0.065 0.000 2.273 269 N HA 0.142 4.883 4.740 0.002 0.000 0.231 269 N C 1.039 176.545 175.510 -0.007 0.000 1.134 269 N CA 0.120 53.192 53.050 0.038 0.000 0.856 269 N CB 0.773 39.277 38.487 0.028 0.000 1.068 269 N HN 0.184 nan 8.380 nan 0.000 0.510 270 V N 1.097 121.012 119.914 0.003 0.000 2.261 270 V HA -0.249 3.872 4.120 0.002 0.000 0.246 270 V C 2.501 178.600 176.094 0.007 0.000 1.047 270 V CA 1.910 64.209 62.300 -0.003 0.000 1.015 270 V CB -0.295 31.538 31.823 0.016 0.000 0.642 270 V HN 0.402 nan 8.190 nan 0.000 0.446 271 E N -0.140 120.071 120.200 0.018 0.000 2.058 271 E HA -0.275 4.076 4.350 0.002 0.000 0.194 271 E C 2.142 178.686 176.600 -0.092 0.000 0.997 271 E CA 1.923 58.315 56.400 -0.013 0.000 0.801 271 E CB -0.236 29.493 29.700 0.048 0.000 0.746 271 E HN 0.476 nan 8.360 nan 0.000 0.450 272 I N 0.868 121.400 120.570 -0.064 0.000 2.394 272 I HA -0.180 3.991 4.170 0.002 0.000 0.251 272 I C 2.038 178.108 176.117 -0.078 0.000 1.136 272 I CA 1.526 62.764 61.300 -0.103 0.000 1.425 272 I CB -0.356 37.639 38.000 -0.008 0.000 1.079 272 I HN 0.091 nan 8.210 nan 0.000 0.425 273 T N 0.428 114.954 114.554 -0.047 0.000 2.881 273 T HA -0.135 4.216 4.350 0.002 0.000 0.270 273 T C 1.702 176.465 174.700 0.105 0.000 1.068 273 T CA 1.548 63.646 62.100 -0.004 0.000 1.131 273 T CB -0.195 68.658 68.868 -0.025 0.000 0.871 273 T HN 0.500 nan 8.240 nan 0.000 0.479 274 E N 0.744 120.978 120.200 0.058 0.000 2.046 274 E HA 0.038 4.389 4.350 0.002 0.000 0.190 274 E C 2.242 178.879 176.600 0.061 0.000 0.982 274 E CA 0.659 57.104 56.400 0.075 0.000 0.800 274 E CB -0.221 29.496 29.700 0.028 0.000 0.756 274 E HN 0.381 nan 8.360 nan 0.000 0.449 275 L N 0.770 121.988 121.223 -0.010 0.000 2.081 275 L HA -0.259 4.083 4.340 0.002 0.000 0.212 275 L C 2.585 179.564 176.870 0.181 0.000 1.080 275 L CA 0.805 55.680 54.840 0.058 0.000 0.754 275 L CB -0.523 41.502 42.059 -0.056 0.000 0.893 275 L HN 0.343 nan 8.230 nan 0.000 0.433 276 C N -0.191 119.156 119.300 0.080 0.000 2.429 276 C HA -0.140 4.321 4.460 0.002 0.000 0.277 276 C C 2.712 177.851 174.990 0.249 0.000 1.262 276 C CA 0.347 59.409 59.018 0.073 0.000 1.733 276 C CB -0.614 27.051 27.740 -0.126 0.000 2.010 276 C HN 0.430 nan 8.230 nan 0.000 0.483 277 I N 0.766 121.516 120.570 0.300 0.000 2.226 277 I HA -0.275 3.896 4.170 0.002 0.000 0.245 277 I C 2.814 179.010 176.117 0.131 0.000 1.100 277 I CA 1.702 63.164 61.300 0.270 0.000 1.374 277 I CB -0.627 37.512 38.000 0.232 0.000 1.057 277 I HN 0.490 nan 8.210 nan 0.000 0.413 278 Q N 0.376 120.230 119.800 0.089 0.000 2.226 278 Q HA -0.218 4.124 4.340 0.002 0.000 0.204 278 Q C 1.385 177.294 176.000 -0.152 0.000 0.975 278 Q CA 1.381 57.162 55.803 -0.038 0.000 0.866 278 Q CB 0.006 28.704 28.738 -0.067 0.000 0.915 278 Q HN 0.596 nan 8.270 nan 0.000 0.440 279 H N -1.247 117.816 119.070 -0.011 0.000 2.519 279 H HA 0.216 4.773 4.556 0.002 0.000 0.289 279 H C 0.266 175.579 175.328 -0.025 0.000 1.040 279 H CA 0.525 56.544 56.048 -0.049 0.000 1.165 279 H CB 0.832 30.525 29.762 -0.114 0.000 1.462 279 H HN 0.469 nan 8.280 nan 0.000 0.555 280 G N 1.350 110.201 108.800 0.085 0.000 2.325 280 G HA2 -0.228 3.733 3.960 0.002 0.000 0.248 280 G HA3 -0.228 3.733 3.960 0.002 0.000 0.248 280 G C -0.682 174.301 174.900 0.137 0.000 1.108 280 G CA -0.037 45.102 45.100 0.065 0.000 0.881 280 G HN 0.421 nan 8.290 nan 0.000 0.494 281 W N 1.451 122.739 121.300 -0.021 0.000 2.529 281 W HA 0.688 5.349 4.660 0.002 0.000 0.321 281 W C 0.278 176.792 176.519 -0.007 0.000 1.047 281 W CA -0.824 56.510 57.345 -0.017 0.000 1.216 281 W CB 1.377 30.837 29.460 -0.000 0.000 1.357 281 W HN 0.168 nan 8.180 nan 0.000 0.489 282 T N 9.158 123.283 114.554 -0.715 0.000 2.775 282 T HA 0.144 4.495 4.350 0.002 0.000 0.287 282 T C -2.084 171.766 174.700 -1.418 0.000 0.909 282 T CA -0.655 60.993 62.100 -0.753 0.000 1.081 282 T CB -0.005 68.588 68.868 -0.458 0.000 0.891 282 T HN 0.197 nan 8.240 nan 0.000 0.544 283 P HA 0.290 nan 4.420 nan 0.000 0.274 283 P C 0.445 177.327 177.300 -0.697 0.000 1.231 283 P CA -0.263 62.140 63.100 -1.162 0.000 0.790 283 P CB 1.033 32.446 31.700 -0.477 0.000 0.951 284 G N 1.468 110.025 108.800 -0.405 0.000 2.695 284 G HA2 0.313 4.275 3.960 0.002 0.000 0.213 284 G HA3 0.313 4.275 3.960 0.002 0.000 0.213 284 G C 0.185 174.838 174.900 -0.413 0.000 1.406 284 G CA -0.476 44.495 45.100 -0.216 0.000 1.049 284 G HN 0.670 nan 8.290 nan 0.000 0.573 285 N N -2.132 116.472 118.700 -0.160 0.000 2.039 285 N HA 0.242 4.984 4.740 0.002 0.000 0.228 285 N C 0.574 176.130 175.510 0.078 0.000 1.369 285 N CA 0.253 53.200 53.050 -0.172 0.000 0.806 285 N CB 0.514 38.907 38.487 -0.157 0.000 1.190 285 N HN 0.689 nan 8.380 nan 0.000 0.506 286 G N 0.226 109.137 108.800 0.186 0.000 2.580 286 G HA2 0.258 4.220 3.960 0.002 0.000 0.278 286 G HA3 0.258 4.220 3.960 0.002 0.000 0.278 286 G C 0.434 175.410 174.900 0.127 0.000 1.212 286 G CA -0.717 44.479 45.100 0.159 0.000 0.939 286 G HN 0.164 nan 8.290 nan 0.000 0.513 287 R N -1.096 119.394 120.500 -0.016 0.000 2.246 287 R HA 0.112 4.453 4.340 0.002 0.000 0.199 287 R C -0.171 175.639 176.300 -0.817 0.000 0.984 287 R CA 0.643 56.527 56.100 -0.360 0.000 1.015 287 R CB 0.148 30.181 30.300 -0.445 0.000 0.930 287 R HN 0.421 nan 8.270 nan 0.000 0.475 288 F N 0.695 120.563 119.950 -0.138 0.000 2.577 288 F HA 0.246 4.774 4.527 0.002 0.000 0.342 288 F C -0.733 174.919 175.800 -0.247 0.000 1.479 288 F CA -1.106 56.502 58.000 -0.654 0.000 1.110 288 F CB 0.689 39.029 39.000 -1.100 0.000 1.306 288 F HN -0.289 nan 8.300 nan 0.000 0.554 289 D N 1.947 122.442 120.400 0.159 0.000 2.393 289 D HA 0.138 4.779 4.640 0.002 0.000 0.232 289 D C 0.273 176.791 176.300 0.363 0.000 1.192 289 D CA 0.154 54.340 54.000 0.309 0.000 0.882 289 D CB 1.957 43.020 40.800 0.438 0.000 1.038 289 D HN -0.014 nan 8.370 nan 0.000 0.499 290 V N 4.332 124.464 119.914 0.365 0.000 2.486 290 V HA -0.116 4.006 4.120 0.002 0.000 0.290 290 V C 1.238 177.363 176.094 0.052 0.000 0.991 290 V CA 0.140 62.565 62.300 0.207 0.000 1.142 290 V CB -0.352 31.552 31.823 0.134 0.000 0.926 290 V HN 0.361 nan 8.190 nan 0.000 0.472 291 L N 8.752 129.910 121.223 -0.108 0.000 2.482 291 L HA 0.229 4.570 4.340 0.002 0.000 0.273 291 L C -1.533 175.104 176.870 -0.388 0.000 1.228 291 L CA -0.987 53.628 54.840 -0.376 0.000 0.827 291 L CB 0.381 42.235 42.059 -0.342 0.000 1.099 291 L HN 0.481 nan 8.230 nan 0.000 0.494 292 P HA 0.250 nan 4.420 nan 0.000 0.281 292 P C -1.186 175.951 177.300 -0.271 0.000 1.264 292 P CA -0.586 62.262 63.100 -0.419 0.000 0.824 292 P CB 1.138 32.454 31.700 -0.640 0.000 1.092 293 L N 1.448 122.599 121.223 -0.119 0.000 2.292 293 L HA 0.308 4.649 4.340 0.002 0.000 0.284 293 L C 0.437 177.283 176.870 -0.040 0.000 1.065 293 L CA -0.810 54.004 54.840 -0.043 0.000 0.806 293 L CB 0.703 42.799 42.059 0.061 0.000 1.175 293 L HN 0.244 nan 8.230 nan 0.000 0.431 294 L N 5.382 126.563 121.223 -0.070 0.000 2.297 294 L HA 0.398 4.739 4.340 0.002 0.000 0.277 294 L C -0.491 176.289 176.870 -0.150 0.000 1.040 294 L CA 0.151 54.882 54.840 -0.183 0.000 0.867 294 L CB 0.501 42.391 42.059 -0.281 0.000 1.244 294 L HN 0.413 nan 8.230 nan 0.000 0.433 295 L N 3.794 124.979 121.223 -0.063 0.000 2.289 295 L HA 0.518 4.859 4.340 0.002 0.000 0.285 295 L C -0.127 176.664 176.870 -0.131 0.000 1.049 295 L CA -0.430 54.372 54.840 -0.063 0.000 0.804 295 L CB 1.381 43.401 42.059 -0.066 0.000 1.195 295 L HN 0.540 nan 8.230 nan 0.000 0.428 296 Q N 2.594 122.332 119.800 -0.103 0.000 2.325 296 Q HA 0.666 5.007 4.340 0.002 0.000 0.270 296 Q C -1.210 174.727 176.000 -0.107 0.000 1.020 296 Q CA -0.598 55.138 55.803 -0.112 0.000 0.785 296 Q CB 2.194 30.913 28.738 -0.032 0.000 1.259 296 Q HN 0.798 nan 8.270 nan 0.000 0.452 297 A N 5.036 127.744 122.820 -0.187 0.000 2.293 297 A HA 0.668 4.989 4.320 0.002 0.000 0.302 297 A C -2.418 174.908 177.584 -0.429 0.000 1.119 297 A CA -1.689 50.090 52.037 -0.429 0.000 0.823 297 A CB 0.231 19.073 19.000 -0.263 0.000 1.097 297 A HN 0.650 nan 8.150 nan 0.000 0.491 298 P HA -0.092 nan 4.420 nan 0.000 0.264 298 P C -0.667 176.531 177.300 -0.170 0.000 1.156 298 P CA 0.874 63.758 63.100 -0.360 0.000 0.756 298 P CB 0.065 31.545 31.700 -0.366 0.000 0.764 299 D N 0.957 121.306 120.400 -0.085 0.000 2.779 299 D HA -0.215 4.426 4.640 0.002 0.000 0.223 299 D C -0.100 176.181 176.300 -0.033 0.000 1.227 299 D CA 1.337 55.317 54.000 -0.033 0.000 0.653 299 D CB -0.541 40.244 40.800 -0.025 0.000 0.973 299 D HN 0.464 nan 8.370 nan 0.000 0.402 300 E N -0.891 119.289 120.200 -0.034 0.000 2.335 300 E HA 0.506 4.858 4.350 0.002 0.000 0.280 300 E C -0.361 176.220 176.600 -0.032 0.000 0.918 300 E CA -0.719 55.659 56.400 -0.036 0.000 0.765 300 E CB 1.740 31.401 29.700 -0.065 0.000 1.218 300 E HN 0.188 nan 8.360 nan 0.000 0.425 301 A N 4.204 127.012 122.820 -0.020 0.000 2.540 301 A HA 0.287 4.609 4.320 0.002 0.000 0.239 301 A C -1.837 175.652 177.584 -0.158 0.000 1.061 301 A CA -0.544 51.472 52.037 -0.034 0.000 0.758 301 A CB -0.593 18.416 19.000 0.015 0.000 0.991 301 A HN 0.259 nan 8.150 nan 0.000 0.502 302 P HA 0.117 nan 4.420 nan 0.000 0.269 302 P C -0.508 176.549 177.300 -0.405 0.000 1.217 302 P CA 0.185 62.951 63.100 -0.557 0.000 0.783 302 P CB 0.609 31.547 31.700 -1.270 0.000 0.898 303 E N 0.222 120.251 120.200 -0.284 0.000 2.199 303 E HA 0.375 4.726 4.350 0.002 0.000 0.269 303 E C -0.749 175.663 176.600 -0.313 0.000 0.899 303 E CA -1.109 55.134 56.400 -0.261 0.000 0.772 303 E CB 1.594 31.201 29.700 -0.155 0.000 1.155 303 E HN 0.255 nan 8.360 nan 0.000 0.408 304 L N 3.168 124.130 121.223 -0.435 0.000 2.349 304 L HA 0.396 4.737 4.340 0.002 0.000 0.275 304 L C -1.451 175.008 176.870 -0.685 0.000 1.115 304 L CA 0.424 55.033 54.840 -0.385 0.000 0.820 304 L CB 0.068 41.980 42.059 -0.244 0.000 1.135 304 L HN 0.419 nan 8.230 nan 0.000 0.445 305 F N 3.890 123.635 119.950 -0.341 0.000 2.573 305 F HA 0.434 4.962 4.527 0.002 0.000 0.316 305 F C -0.381 175.171 175.800 -0.413 0.000 1.148 305 F CA -0.799 56.866 58.000 -0.559 0.000 0.940 305 F CB 1.843 40.263 39.000 -0.966 0.000 1.214 305 F HN 0.060 nan 8.300 nan 0.000 0.448 306 V N 4.630 124.452 119.914 -0.153 0.000 2.509 306 V HA 0.319 4.440 4.120 0.002 0.000 0.284 306 V C 0.093 176.272 176.094 0.143 0.000 1.047 306 V CA -0.701 61.603 62.300 0.006 0.000 0.952 306 V CB 1.619 33.487 31.823 0.075 0.000 0.988 306 V HN 0.525 nan 8.190 nan 0.000 0.469 307 L N 6.684 128.019 121.223 0.186 0.000 2.290 307 L HA 0.335 4.676 4.340 0.002 0.000 0.284 307 L C -2.159 174.828 176.870 0.196 0.000 1.078 307 L CA -1.604 53.397 54.840 0.268 0.000 0.815 307 L CB 1.024 43.183 42.059 0.167 0.000 1.162 307 L HN 0.451 nan 8.230 nan 0.000 0.435 308 P HA 0.002 nan 4.420 nan 0.000 0.256 308 P C -1.945 175.415 177.300 0.101 0.000 1.189 308 P CA -0.733 62.450 63.100 0.139 0.000 0.808 308 P CB 0.242 32.012 31.700 0.117 0.000 0.793 309 P HA -0.308 nan 4.420 nan 0.000 0.222 309 P C 1.424 178.764 177.300 0.067 0.000 1.154 309 P CA 1.611 64.761 63.100 0.084 0.000 0.874 309 P CB -0.101 31.647 31.700 0.080 0.000 0.787 310 E N -0.892 119.343 120.200 0.058 0.000 2.208 310 E HA -0.106 4.245 4.350 0.002 0.000 0.193 310 E C 1.780 178.407 176.600 0.044 0.000 0.988 310 E CA 1.017 57.444 56.400 0.045 0.000 0.828 310 E CB -1.232 28.490 29.700 0.036 0.000 0.763 310 E HN 0.213 nan 8.360 nan 0.000 0.478 311 L N 1.225 122.476 121.223 0.047 0.000 2.141 311 L HA -0.043 4.299 4.340 0.002 0.000 0.209 311 L C 1.186 178.089 176.870 0.054 0.000 1.094 311 L CA 0.828 55.694 54.840 0.043 0.000 0.763 311 L CB -0.278 41.802 42.059 0.034 0.000 0.908 311 L HN -0.085 nan 8.230 nan 0.000 0.437 312 V N 1.976 121.925 119.914 0.057 0.000 2.299 312 V HA 0.126 4.248 4.120 0.002 0.000 0.255 312 V C 0.166 176.305 176.094 0.074 0.000 1.100 312 V CA -0.767 61.569 62.300 0.060 0.000 0.938 312 V CB 0.398 32.249 31.823 0.046 0.000 1.139 312 V HN 0.040 nan 8.190 nan 0.000 0.490 313 L N 5.227 126.500 121.223 0.084 0.000 2.426 313 L HA 0.408 4.749 4.340 0.002 0.000 0.271 313 L C 0.159 177.081 176.870 0.088 0.000 1.169 313 L CA 0.682 55.565 54.840 0.072 0.000 0.836 313 L CB 0.382 42.484 42.059 0.071 0.000 1.112 313 L HN 0.640 nan 8.230 nan 0.000 0.465 314 E N 3.393 123.616 120.200 0.040 0.000 2.314 314 E HA 0.518 4.869 4.350 0.002 0.000 0.272 314 E C -1.521 175.024 176.600 -0.091 0.000 0.884 314 E CA -0.952 55.463 56.400 0.025 0.000 0.753 314 E CB 2.403 32.143 29.700 0.066 0.000 1.213 314 E HN 0.399 nan 8.360 nan 0.000 0.432 315 V N 2.997 122.797 119.914 -0.188 0.000 2.417 315 V HA 0.350 4.471 4.120 0.002 0.000 0.291 315 V C -2.407 173.555 176.094 -0.220 0.000 1.024 315 V CA -2.038 60.058 62.300 -0.340 0.000 0.861 315 V CB 1.337 32.634 31.823 -0.877 0.000 0.985 315 V HN 0.527 nan 8.190 nan 0.000 0.436 316 P HA 0.404 nan 4.420 nan 0.000 0.286 316 P C -0.745 176.515 177.300 -0.066 0.000 1.269 316 P CA -0.298 62.735 63.100 -0.112 0.000 0.787 316 P CB 0.709 32.359 31.700 -0.084 0.000 0.920 317 L N 3.890 125.116 121.223 0.004 0.000 2.312 317 L HA 0.516 4.858 4.340 0.002 0.000 0.281 317 L C 0.970 178.000 176.870 0.267 0.000 1.070 317 L CA -0.126 54.796 54.840 0.137 0.000 0.805 317 L CB 0.512 42.726 42.059 0.259 0.000 1.174 317 L HN 0.475 nan 8.230 nan 0.000 0.434 318 E N 1.329 121.674 120.200 0.241 0.000 2.433 318 E HA 0.386 4.738 4.350 0.002 0.000 0.278 318 E C -1.406 175.218 176.600 0.040 0.000 0.976 318 E CA -0.974 55.595 56.400 0.283 0.000 0.793 318 E CB 2.081 31.886 29.700 0.175 0.000 1.311 318 E HN 0.459 nan 8.360 nan 0.000 0.460 319 H N 1.396 120.349 119.070 -0.197 0.000 2.479 319 H HA 0.234 4.791 4.556 0.002 0.000 0.335 319 H C -1.680 173.409 175.328 -0.399 0.000 1.142 319 H CA -2.143 53.640 56.048 -0.441 0.000 1.234 319 H CB 1.990 31.386 29.762 -0.610 0.000 1.503 319 H HN 0.429 nan 8.280 nan 0.000 0.510 320 P HA -0.067 nan 4.420 nan 0.000 0.230 320 P C 0.790 177.960 177.300 -0.216 0.000 1.158 320 P CA 1.149 63.836 63.100 -0.689 0.000 0.769 320 P CB 0.539 31.738 31.700 -0.835 0.000 0.807 321 T N -4.586 110.006 114.554 0.064 0.000 3.098 321 T HA 0.180 4.531 4.350 0.002 0.000 0.256 321 T C 0.708 175.379 174.700 -0.048 0.000 0.921 321 T CA -0.210 61.907 62.100 0.029 0.000 0.916 321 T CB -0.575 68.319 68.868 0.044 0.000 1.246 321 T HN -0.077 nan 8.240 nan 0.000 0.511 322 L N 4.181 125.295 121.223 -0.181 0.000 2.363 322 L HA 0.359 4.700 4.340 0.002 0.000 0.286 322 L C 2.063 178.663 176.870 -0.450 0.000 1.106 322 L CA -0.547 53.969 54.840 -0.540 0.000 0.859 322 L CB 0.797 42.151 42.059 -1.175 0.000 1.223 322 L HN 0.324 nan 8.230 nan 0.000 0.446 323 E N 5.445 125.515 120.200 -0.217 0.000 2.110 323 E HA -0.232 4.119 4.350 0.002 0.000 0.193 323 E C 1.715 178.294 176.600 -0.035 0.000 0.988 323 E CA 1.469 57.829 56.400 -0.068 0.000 0.804 323 E CB -0.229 29.494 29.700 0.037 0.000 0.745 323 E HN 0.807 nan 8.360 nan 0.000 0.458 324 W N -0.051 121.298 121.300 0.082 0.000 2.525 324 W HA -0.015 4.646 4.660 0.002 0.000 0.259 324 W C 1.669 178.239 176.519 0.084 0.000 1.253 324 W CA 0.072 57.456 57.345 0.064 0.000 1.262 324 W CB -1.236 28.244 29.460 0.033 0.000 1.122 324 W HN -0.097 nan 8.180 nan 0.000 0.607 325 F N 3.117 122.688 119.950 -0.631 0.000 2.043 325 F HA -0.192 4.336 4.527 0.002 0.000 0.297 325 F C 2.799 178.573 175.800 -0.044 0.000 1.121 325 F CA 3.303 61.040 58.000 -0.439 0.000 1.199 325 F CB -0.857 37.821 39.000 -0.537 0.000 0.968 325 F HN -0.065 nan 8.300 nan 0.000 0.478 326 A N 0.306 123.196 122.820 0.117 0.000 1.971 326 A HA -0.264 4.058 4.320 0.002 0.000 0.222 326 A C 2.398 179.989 177.584 0.012 0.000 1.182 326 A CA 2.215 54.300 52.037 0.079 0.000 0.649 326 A CB -1.692 17.359 19.000 0.084 0.000 0.818 326 A HN 0.593 nan 8.150 nan 0.000 0.458 327 A N -0.029 122.819 122.820 0.047 0.000 1.892 327 A HA -0.173 4.148 4.320 0.002 0.000 0.218 327 A C 2.053 179.646 177.584 0.014 0.000 1.188 327 A CA 1.676 53.747 52.037 0.056 0.000 0.631 327 A CB -0.788 18.284 19.000 0.120 0.000 0.822 327 A HN 0.568 nan 8.150 nan 0.000 0.447 328 L N -0.880 120.319 121.223 -0.041 0.000 2.357 328 L HA -0.156 4.185 4.340 0.002 0.000 0.220 328 L C 1.747 178.598 176.870 -0.031 0.000 1.123 328 L CA 0.712 55.512 54.840 -0.066 0.000 0.782 328 L CB -1.195 40.730 42.059 -0.224 0.000 0.910 328 L HN 0.685 nan 8.230 nan 0.000 0.442 329 G N 0.806 109.576 108.800 -0.051 0.000 2.295 329 G HA2 -0.289 3.672 3.960 0.002 0.000 0.287 329 G HA3 -0.289 3.672 3.960 0.002 0.000 0.287 329 G C 0.044 174.874 174.900 -0.115 0.000 1.055 329 G CA -0.032 45.042 45.100 -0.043 0.000 0.922 329 G HN 0.276 nan 8.290 nan 0.000 0.503 330 L N -0.151 120.981 121.223 -0.152 0.000 2.350 330 L HA 0.766 5.107 4.340 0.002 0.000 0.275 330 L C 1.063 177.734 176.870 -0.331 0.000 1.099 330 L CA -0.740 53.955 54.840 -0.242 0.000 0.808 330 L CB 1.055 43.075 42.059 -0.065 0.000 1.149 330 L HN 0.601 nan 8.230 nan 0.000 0.442 331 R N 2.224 122.346 120.500 -0.629 0.000 2.752 331 R HA 0.548 4.889 4.340 0.002 0.000 0.271 331 R C -2.116 174.146 176.300 -0.062 0.000 1.026 331 R CA -0.982 54.902 56.100 -0.360 0.000 0.901 331 R CB 2.105 32.136 30.300 -0.449 0.000 1.243 331 R HN 0.666 nan 8.270 nan 0.000 0.463 332 W N 1.936 123.180 121.300 -0.094 0.000 3.479 332 W HA 0.280 4.941 4.660 0.002 0.000 0.304 332 W C -1.223 175.330 176.519 0.057 0.000 1.243 332 W CA -0.958 56.407 57.345 0.032 0.000 1.202 332 W CB 1.672 31.045 29.460 -0.146 0.000 1.346 332 W HN 0.710 nan 8.180 nan 0.000 0.539 333 Y N 1.518 121.586 120.300 -0.387 0.000 2.426 333 Y HA 0.470 5.021 4.550 0.002 0.000 0.344 333 Y C 0.815 176.884 175.900 0.283 0.000 1.256 333 Y CA 0.504 58.543 58.100 -0.101 0.000 1.451 333 Y CB 0.188 38.479 38.460 -0.282 0.000 1.342 333 Y HN 0.331 nan 8.280 nan 0.000 0.600 334 A N 1.957 125.052 122.820 0.458 0.000 2.095 334 A HA 0.138 4.459 4.320 0.002 0.000 0.212 334 A C 0.451 178.398 177.584 0.604 0.000 1.162 334 A CA 0.027 52.417 52.037 0.588 0.000 0.753 334 A CB -0.177 19.061 19.000 0.397 0.000 0.840 334 A HN 0.671 nan 8.150 nan 0.000 0.468 335 L N 2.445 123.986 121.223 0.529 0.000 2.270 335 L HA 0.369 4.710 4.340 0.002 0.000 0.286 335 L C -2.470 174.610 176.870 0.351 0.000 1.059 335 L CA -2.121 52.950 54.840 0.385 0.000 0.839 335 L CB 1.257 43.470 42.059 0.257 0.000 1.221 335 L HN -0.010 nan 8.230 nan 0.000 0.431 336 P HA 0.269 nan 4.420 nan 0.000 0.284 336 P C -1.269 175.970 177.300 -0.102 0.000 1.343 336 P CA -0.247 62.764 63.100 -0.148 0.000 0.826 336 P CB 1.193 32.364 31.700 -0.882 0.000 0.956 337 A N 4.774 127.544 122.820 -0.083 0.000 2.409 337 A HA 0.424 4.746 4.320 0.002 0.000 0.300 337 A C -0.094 177.277 177.584 -0.356 0.000 1.273 337 A CA -0.670 51.240 52.037 -0.211 0.000 0.774 337 A CB 0.800 19.720 19.000 -0.133 0.000 1.144 337 A HN 0.303 nan 8.150 nan 0.000 0.472 338 V N 2.595 122.101 119.914 -0.681 0.000 2.655 338 V HA 0.287 4.408 4.120 0.002 0.000 0.300 338 V C 1.202 176.924 176.094 -0.619 0.000 1.044 338 V CA 1.215 63.093 62.300 -0.704 0.000 1.095 338 V CB 1.254 32.407 31.823 -1.116 0.000 0.952 338 V HN 1.155 nan 8.190 nan 0.000 0.485 339 S N 0.891 116.416 115.700 -0.292 0.000 2.893 339 S HA 0.063 4.534 4.470 0.002 0.000 0.258 339 S C 0.681 175.270 174.600 -0.019 0.000 1.034 339 S CA 0.059 58.172 58.200 -0.145 0.000 1.167 339 S CB -0.484 62.664 63.200 -0.087 0.000 1.137 339 S HN 0.919 nan 8.310 nan 0.000 0.650 340 N N 0.415 119.109 118.700 -0.011 0.000 2.184 340 N HA 0.315 5.057 4.740 0.002 0.000 0.206 340 N C 0.190 175.755 175.510 0.092 0.000 1.151 340 N CA -0.525 52.556 53.050 0.051 0.000 0.878 340 N CB 0.143 38.659 38.487 0.048 0.000 1.014 340 N HN 0.253 nan 8.380 nan 0.000 0.512 341 M N 1.497 121.164 119.600 0.112 0.000 2.342 341 M HA 0.310 4.791 4.480 0.002 0.000 0.332 341 M C -0.618 175.822 176.300 0.234 0.000 1.166 341 M CA -0.798 54.614 55.300 0.187 0.000 1.086 341 M CB 2.414 35.154 32.600 0.233 0.000 1.541 341 M HN 0.150 nan 8.290 nan 0.000 0.462 342 L N 3.195 124.539 121.223 0.200 0.000 2.309 342 L HA 0.523 4.864 4.340 0.002 0.000 0.282 342 L C -1.333 175.635 176.870 0.162 0.000 1.036 342 L CA -0.910 54.032 54.840 0.171 0.000 0.806 342 L CB 1.162 43.276 42.059 0.092 0.000 1.220 342 L HN 0.597 nan 8.230 nan 0.000 0.429 343 L N 5.237 126.544 121.223 0.139 0.000 2.265 343 L HA 0.430 4.771 4.340 0.002 0.000 0.289 343 L C -0.447 176.421 176.870 -0.002 0.000 1.033 343 L CA 0.208 54.997 54.840 -0.085 0.000 0.814 343 L CB 1.074 43.039 42.059 -0.157 0.000 1.203 343 L HN 0.627 nan 8.230 nan 0.000 0.423 344 E N 6.697 126.822 120.200 -0.125 0.000 2.134 344 E HA 0.382 4.733 4.350 0.002 0.000 0.278 344 E C -1.478 175.036 176.600 -0.144 0.000 0.959 344 E CA -0.385 55.967 56.400 -0.080 0.000 0.783 344 E CB 0.951 30.602 29.700 -0.083 0.000 1.095 344 E HN 0.719 nan 8.360 nan 0.000 0.399 345 I N 2.086 122.585 120.570 -0.119 0.000 2.498 345 I HA 0.277 4.449 4.170 0.002 0.000 0.290 345 I C 0.860 176.765 176.117 -0.353 0.000 1.032 345 I CA -1.004 60.090 61.300 -0.343 0.000 1.073 345 I CB 2.062 39.777 38.000 -0.474 0.000 1.251 345 I HN 0.750 nan 8.210 nan 0.000 0.426 346 G N 4.244 112.816 108.800 -0.379 0.000 2.441 346 G HA2 -0.102 3.859 3.960 0.002 0.000 0.298 346 G HA3 -0.102 3.859 3.960 0.002 0.000 0.298 346 G C 1.085 176.040 174.900 0.091 0.000 0.949 346 G CA 1.037 46.129 45.100 -0.013 0.000 1.072 346 G HN 1.553 nan 8.290 nan 0.000 0.512 347 G N -1.650 107.162 108.800 0.021 0.000 2.304 347 G HA2 -0.291 3.670 3.960 0.002 0.000 0.252 347 G HA3 -0.291 3.670 3.960 0.002 0.000 0.252 347 G C 0.667 175.522 174.900 -0.076 0.000 1.014 347 G CA 0.565 45.677 45.100 0.019 0.000 0.619 347 G HN 1.246 nan 8.290 nan 0.000 0.525 348 L N 0.799 121.927 121.223 -0.158 0.000 2.436 348 L HA 0.567 4.908 4.340 0.002 0.000 0.265 348 L C 0.414 177.078 176.870 -0.343 0.000 1.168 348 L CA -0.131 54.502 54.840 -0.345 0.000 0.815 348 L CB 0.765 42.539 42.059 -0.476 0.000 1.109 348 L HN 0.231 nan 8.230 nan 0.000 0.462 349 E N 1.981 121.877 120.200 -0.507 0.000 2.218 349 E HA 0.377 4.728 4.350 0.002 0.000 0.263 349 E C -1.586 174.692 176.600 -0.537 0.000 0.879 349 E CA -0.411 55.780 56.400 -0.348 0.000 0.762 349 E CB 1.823 31.412 29.700 -0.185 0.000 1.166 349 E HN 0.249 nan 8.360 nan 0.000 0.415 350 F N 1.767 121.672 119.950 -0.075 0.000 2.332 350 F HA 0.115 4.644 4.527 0.002 0.000 0.368 350 F C 1.492 177.310 175.800 0.030 0.000 1.110 350 F CA -0.514 57.466 58.000 -0.033 0.000 1.087 350 F CB 1.380 40.342 39.000 -0.062 0.000 1.235 350 F HN 0.427 nan 8.300 nan 0.000 0.470 351 S N 1.444 117.233 115.700 0.148 0.000 2.489 351 S HA 0.252 4.724 4.470 0.002 0.000 0.228 351 S C 0.800 175.522 174.600 0.204 0.000 0.995 351 S CA 0.293 58.584 58.200 0.152 0.000 0.934 351 S CB 0.101 63.373 63.200 0.121 0.000 0.771 351 S HN 0.539 nan 8.310 nan 0.000 0.522 352 A N 0.702 123.683 122.820 0.268 0.000 2.545 352 A HA 0.820 5.141 4.320 0.002 0.000 0.300 352 A C -0.160 177.655 177.584 0.386 0.000 1.252 352 A CA -0.217 52.011 52.037 0.318 0.000 0.753 352 A CB 0.689 19.877 19.000 0.313 0.000 1.144 352 A HN 0.790 nan 8.150 nan 0.000 0.457 353 A N 4.059 127.048 122.820 0.283 0.000 3.409 353 A HA 0.650 4.971 4.320 0.002 0.000 0.282 353 A C -2.890 174.816 177.584 0.204 0.000 1.064 353 A CA -1.100 51.060 52.037 0.205 0.000 0.889 353 A CB 0.360 19.483 19.000 0.205 0.000 1.251 353 A HN 0.504 nan 8.150 nan 0.000 0.538 354 P HA 0.377 nan 4.420 nan 0.000 0.266 354 P C -0.790 176.474 177.300 -0.060 0.000 1.195 354 P CA 0.494 63.523 63.100 -0.120 0.000 0.768 354 P CB 0.298 31.888 31.700 -0.183 0.000 0.838 355 F N -0.554 119.324 119.950 -0.120 0.000 2.599 355 F HA 0.759 5.288 4.527 0.002 0.000 0.311 355 F C -0.902 174.830 175.800 -0.115 0.000 1.076 355 F CA -1.242 56.704 58.000 -0.089 0.000 0.937 355 F CB 1.616 40.459 39.000 -0.261 0.000 1.282 355 F HN 0.415 nan 8.300 nan 0.000 0.460 356 S N 0.308 116.136 115.700 0.213 0.000 2.533 356 S HA 0.875 5.347 4.470 0.002 0.000 0.271 356 S C -0.722 173.870 174.600 -0.012 0.000 1.143 356 S CA -0.152 58.103 58.200 0.090 0.000 0.891 356 S CB 1.394 64.713 63.200 0.198 0.000 1.105 356 S HN 1.456 nan 8.310 nan 0.000 0.468 357 G N 0.540 109.271 108.800 -0.115 0.000 2.844 357 G HA2 0.724 4.685 3.960 0.002 0.000 0.204 357 G HA3 0.724 4.685 3.960 0.002 0.000 0.204 357 G C -1.098 173.842 174.900 0.067 0.000 1.815 357 G CA -0.112 44.849 45.100 -0.232 0.000 0.739 357 G HN 1.195 nan 8.290 nan 0.000 0.807 358 W N -1.741 119.558 121.300 -0.001 0.000 3.137 358 W HA 0.776 5.438 4.660 0.002 0.000 0.324 358 W C -1.795 174.705 176.519 -0.031 0.000 1.253 358 W CA -2.195 55.161 57.345 0.019 0.000 1.183 358 W CB 0.333 29.835 29.460 0.071 0.000 1.424 358 W HN 0.340 nan 8.180 nan 0.000 0.566 359 Y N 2.633 123.077 120.300 0.240 0.000 2.379 359 Y HA 0.322 4.873 4.550 0.002 0.000 0.337 359 Y C 0.811 176.733 175.900 0.036 0.000 1.238 359 Y CA -0.347 57.780 58.100 0.045 0.000 1.405 359 Y CB 1.164 39.546 38.460 -0.129 0.000 1.310 359 Y HN 0.475 nan 8.280 nan 0.000 0.569 360 M N 2.404 122.131 119.600 0.212 0.000 2.205 360 M HA 0.196 4.677 4.480 0.002 0.000 0.344 360 M C 1.063 177.367 176.300 0.005 0.000 1.085 360 M CA -0.302 55.061 55.300 0.104 0.000 1.001 360 M CB 1.125 33.764 32.600 0.066 0.000 1.626 360 M HN 0.869 nan 8.290 nan 0.000 0.442 361 S N 1.592 117.257 115.700 -0.058 0.000 2.399 361 S HA -0.257 4.214 4.470 0.002 0.000 0.235 361 S C 1.479 175.972 174.600 -0.178 0.000 1.063 361 S CA 2.501 60.612 58.200 -0.148 0.000 1.070 361 S CB -1.588 61.575 63.200 -0.062 0.000 0.904 361 S HN 0.925 nan 8.310 nan 0.000 0.456 362 T N -0.131 114.331 114.554 -0.154 0.000 2.929 362 T HA -0.014 4.337 4.350 0.002 0.000 0.271 362 T C 1.562 176.128 174.700 -0.223 0.000 1.085 362 T CA 1.237 63.195 62.100 -0.236 0.000 1.125 362 T CB -0.562 68.116 68.868 -0.317 0.000 0.874 362 T HN 0.635 nan 8.240 nan 0.000 0.494 363 E N 0.864 120.965 120.200 -0.164 0.000 2.077 363 E HA -0.022 4.330 4.350 0.002 0.000 0.193 363 E C 2.086 178.487 176.600 -0.332 0.000 0.989 363 E CA 1.292 57.610 56.400 -0.136 0.000 0.800 363 E CB -0.249 29.523 29.700 0.119 0.000 0.746 363 E HN 0.574 nan 8.360 nan 0.000 0.452 364 I N 0.264 120.519 120.570 -0.526 0.000 2.206 364 I HA -0.085 4.086 4.170 0.002 0.000 0.239 364 I C 2.548 178.346 176.117 -0.532 0.000 1.078 364 I CA 1.071 61.869 61.300 -0.837 0.000 1.367 364 I CB -0.443 36.985 38.000 -0.952 0.000 1.078 364 I HN 0.119 nan 8.210 nan 0.000 0.413 365 G N -0.377 108.216 108.800 -0.345 0.000 2.484 365 G HA2 -0.122 3.839 3.960 0.002 0.000 0.218 365 G HA3 -0.122 3.839 3.960 0.002 0.000 0.218 365 G C 1.566 176.363 174.900 -0.171 0.000 1.130 365 G CA 1.183 46.158 45.100 -0.207 0.000 0.784 365 G HN 0.288 nan 8.290 nan 0.000 0.543 366 T N -0.691 113.739 114.554 -0.208 0.000 3.038 366 T HA 0.144 4.495 4.350 0.002 0.000 0.244 366 T C 2.417 177.016 174.700 -0.168 0.000 1.016 366 T CA 0.047 62.041 62.100 -0.176 0.000 1.098 366 T CB 0.320 69.062 68.868 -0.210 0.000 0.954 366 T HN 0.040 nan 8.240 nan 0.000 0.469 367 R N 1.524 121.902 120.500 -0.202 0.000 2.103 367 R HA 0.294 4.635 4.340 0.002 0.000 0.212 367 R C 1.837 178.024 176.300 -0.187 0.000 1.107 367 R CA 0.619 56.607 56.100 -0.185 0.000 1.025 367 R CB -0.695 29.495 30.300 -0.183 0.000 0.929 367 R HN 0.260 nan 8.270 nan 0.000 0.456 368 N N 1.013 119.551 118.700 -0.270 0.000 2.250 368 N HA -0.004 4.737 4.740 0.002 0.000 0.181 368 N C 1.854 177.282 175.510 -0.136 0.000 1.017 368 N CA 0.912 53.799 53.050 -0.272 0.000 0.866 368 N CB 0.095 38.124 38.487 -0.762 0.000 0.985 368 N HN 0.162 nan 8.380 nan 0.000 0.429 369 L N -0.808 120.301 121.223 -0.190 0.000 2.463 369 L HA 0.149 4.491 4.340 0.002 0.000 0.219 369 L C 1.217 178.115 176.870 0.047 0.000 1.088 369 L CA 0.232 55.056 54.840 -0.028 0.000 0.849 369 L CB 0.336 42.359 42.059 -0.060 0.000 1.012 369 L HN 0.096 nan 8.230 nan 0.000 0.468 370 C N -1.449 117.841 119.300 -0.017 0.000 3.228 370 C HA 0.193 4.655 4.460 0.002 0.000 0.290 370 C C 0.657 175.638 174.990 -0.015 0.000 1.301 370 C CA -0.822 58.198 59.018 0.005 0.000 1.703 370 C CB -0.262 27.466 27.740 -0.020 0.000 2.141 370 C HN 0.279 nan 8.230 nan 0.000 0.656 371 D N 3.062 123.423 120.400 -0.066 0.000 2.443 371 D HA 0.067 4.709 4.640 0.002 0.000 0.239 371 D C -1.079 175.201 176.300 -0.035 0.000 1.136 371 D CA -1.408 52.529 54.000 -0.105 0.000 0.879 371 D CB 0.760 41.351 40.800 -0.348 0.000 1.195 371 D HN 0.181 nan 8.370 nan 0.000 0.443 372 P HA -0.156 nan 4.420 nan 0.000 0.220 372 P C 0.657 178.038 177.300 0.135 0.000 1.148 372 P CA 1.297 64.465 63.100 0.113 0.000 0.803 372 P CB 0.026 31.809 31.700 0.138 0.000 0.782 373 H N -2.076 117.013 119.070 0.032 0.000 2.537 373 H HA 0.376 4.934 4.556 0.002 0.000 0.295 373 H C 0.739 176.089 175.328 0.037 0.000 1.054 373 H CA -0.407 55.657 56.048 0.028 0.000 1.156 373 H CB -0.030 29.746 29.762 0.023 0.000 1.468 373 H HN -0.037 nan 8.280 nan 0.000 0.551 374 R N -0.259 120.163 120.500 -0.131 0.000 3.322 374 R HA 0.177 4.518 4.340 0.002 0.000 0.189 374 R C 0.958 177.272 176.300 0.023 0.000 1.510 374 R CA -0.805 55.268 56.100 -0.045 0.000 0.827 374 R CB -0.810 29.477 30.300 -0.021 0.000 1.856 374 R HN 0.067 nan 8.270 nan 0.000 0.497 375 Y N 1.608 121.931 120.300 0.038 0.000 2.403 375 Y HA -0.126 4.426 4.550 0.002 0.000 0.291 375 Y C 0.743 176.678 175.900 0.058 0.000 1.143 375 Y CA 1.129 59.269 58.100 0.067 0.000 1.257 375 Y CB -0.441 38.102 38.460 0.137 0.000 0.984 375 Y HN 0.504 nan 8.280 nan 0.000 0.550 376 N N 0.783 119.587 118.700 0.173 0.000 2.678 376 N HA -0.232 4.510 4.740 0.002 0.000 0.268 376 N C 0.221 175.822 175.510 0.153 0.000 1.010 376 N CA 0.828 53.954 53.050 0.127 0.000 0.784 376 N CB -1.282 37.260 38.487 0.092 0.000 0.905 376 N HN 0.668 nan 8.380 nan 0.000 0.552 377 I N -2.904 117.772 120.570 0.177 0.000 3.861 377 I HA 0.103 4.275 4.170 0.002 0.000 0.329 377 I C 1.331 177.561 176.117 0.188 0.000 1.321 377 I CA -0.555 60.853 61.300 0.179 0.000 1.126 377 I CB -0.059 38.056 38.000 0.192 0.000 1.018 377 I HN 0.093 nan 8.210 nan 0.000 0.407 378 L N 1.796 123.136 121.223 0.196 0.000 1.970 378 L HA -0.195 4.146 4.340 0.002 0.000 0.212 378 L C 2.553 179.641 176.870 0.362 0.000 1.071 378 L CA 2.165 57.159 54.840 0.257 0.000 0.751 378 L CB -1.041 41.146 42.059 0.213 0.000 0.889 378 L HN 0.500 nan 8.230 nan 0.000 0.432 379 E N -0.936 119.466 120.200 0.337 0.000 2.058 379 E HA -0.238 4.113 4.350 0.002 0.000 0.194 379 E C 1.815 178.457 176.600 0.070 0.000 0.997 379 E CA 1.493 58.004 56.400 0.186 0.000 0.801 379 E CB -0.003 29.750 29.700 0.088 0.000 0.746 379 E HN 0.511 nan 8.360 nan 0.000 0.450 380 D N -0.025 120.428 120.400 0.089 0.000 2.120 380 D HA -0.194 4.448 4.640 0.002 0.000 0.191 380 D C 2.078 178.413 176.300 0.058 0.000 0.994 380 D CA 1.913 55.942 54.000 0.049 0.000 0.838 380 D CB -0.399 40.445 40.800 0.074 0.000 0.976 380 D HN 0.131 nan 8.370 nan 0.000 0.447 381 V N 1.719 121.734 119.914 0.169 0.000 2.527 381 V HA -0.290 3.831 4.120 0.002 0.000 0.255 381 V C 2.466 178.693 176.094 0.220 0.000 1.081 381 V CA 1.882 64.358 62.300 0.294 0.000 1.092 381 V CB -0.820 31.248 31.823 0.407 0.000 0.673 381 V HN 0.221 nan 8.190 nan 0.000 0.470 382 A N -0.215 122.707 122.820 0.170 0.000 1.854 382 A HA -0.108 4.213 4.320 0.002 0.000 0.214 382 A C 2.290 179.838 177.584 -0.061 0.000 1.192 382 A CA 1.746 53.857 52.037 0.123 0.000 0.611 382 A CB -0.613 18.485 19.000 0.164 0.000 0.832 382 A HN 0.350 nan 8.150 nan 0.000 0.442 383 V N -0.570 119.257 119.914 -0.145 0.000 2.867 383 V HA -0.268 3.854 4.120 0.002 0.000 0.260 383 V C 2.307 178.242 176.094 -0.266 0.000 1.099 383 V CA 1.691 63.871 62.300 -0.200 0.000 1.122 383 V CB -1.169 30.541 31.823 -0.188 0.000 0.708 383 V HN 0.712 nan 8.190 nan 0.000 0.490 384 C N -0.668 118.419 119.300 -0.354 0.000 2.495 384 C HA 0.099 4.560 4.460 0.002 0.000 0.275 384 C C 2.324 176.846 174.990 -0.779 0.000 1.392 384 C CA 0.373 58.912 59.018 -0.799 0.000 1.766 384 C CB -0.808 26.187 27.740 -1.242 0.000 1.933 384 C HN 0.522 nan 8.230 nan 0.000 0.519 385 M N 0.355 119.802 119.600 -0.255 0.000 2.431 385 M HA 0.104 4.585 4.480 0.002 0.000 0.237 385 M C 0.357 176.634 176.300 -0.038 0.000 1.130 385 M CA 0.496 55.800 55.300 0.006 0.000 1.002 385 M CB -0.131 32.583 32.600 0.190 0.000 1.524 385 M HN 0.144 nan 8.290 nan 0.000 0.482 386 D N 1.738 122.064 120.400 -0.123 0.000 2.723 386 D HA -0.160 4.481 4.640 0.002 0.000 0.236 386 D C -0.977 175.289 176.300 -0.056 0.000 1.138 386 D CA 0.559 54.499 54.000 -0.100 0.000 0.676 386 D CB -0.972 39.782 40.800 -0.078 0.000 1.069 386 D HN 0.320 nan 8.370 nan 0.000 0.430 387 L N 0.457 121.650 121.223 -0.051 0.000 2.350 387 L HA 0.241 4.582 4.340 0.002 0.000 0.275 387 L C 1.144 177.956 176.870 -0.098 0.000 1.099 387 L CA -0.612 54.222 54.840 -0.010 0.000 0.808 387 L CB 0.901 43.018 42.059 0.098 0.000 1.149 387 L HN 0.021 nan 8.230 nan 0.000 0.442 388 D N 1.876 122.251 120.400 -0.042 0.000 2.489 388 D HA -0.051 4.590 4.640 0.002 0.000 0.237 388 D C 1.086 177.261 176.300 -0.209 0.000 1.212 388 D CA -0.067 53.884 54.000 -0.082 0.000 1.058 388 D CB 0.601 41.404 40.800 0.005 0.000 1.098 388 D HN 0.640 nan 8.370 nan 0.000 0.509 389 T N 0.388 114.616 114.554 -0.544 0.000 3.284 389 T HA -0.001 4.351 4.350 0.002 0.000 0.252 389 T C 1.598 176.008 174.700 -0.483 0.000 1.144 389 T CA -0.139 61.227 62.100 -1.223 0.000 1.021 389 T CB 0.102 68.088 68.868 -1.470 0.000 0.984 389 T HN 0.265 nan 8.240 nan 0.000 0.545 390 R N 1.528 121.907 120.500 -0.202 0.000 2.073 390 R HA -0.032 4.309 4.340 0.002 0.000 0.234 390 R C 0.925 177.254 176.300 0.048 0.000 1.134 390 R CA 1.637 57.698 56.100 -0.064 0.000 0.952 390 R CB -0.265 30.012 30.300 -0.038 0.000 0.850 390 R HN 0.619 nan 8.270 nan 0.000 0.433 391 T N -4.120 110.513 114.554 0.133 0.000 2.901 391 T HA 0.174 4.525 4.350 0.002 0.000 0.293 391 T C 0.997 175.890 174.700 0.321 0.000 1.084 391 T CA -0.246 61.969 62.100 0.192 0.000 1.008 391 T CB 1.842 70.779 68.868 0.115 0.000 1.170 391 T HN 0.206 nan 8.240 nan 0.000 0.509 392 T N -0.589 114.091 114.554 0.211 0.000 2.777 392 T HA -0.110 4.241 4.350 0.002 0.000 0.266 392 T C 2.145 176.879 174.700 0.056 0.000 1.040 392 T CA 1.587 63.751 62.100 0.106 0.000 1.141 392 T CB -1.179 67.710 68.868 0.036 0.000 0.868 392 T HN 0.883 nan 8.240 nan 0.000 0.444 393 S N 2.252 117.994 115.700 0.070 0.000 2.500 393 S HA -0.095 4.377 4.470 0.002 0.000 0.239 393 S C 2.098 176.738 174.600 0.067 0.000 0.989 393 S CA 0.998 59.227 58.200 0.049 0.000 0.951 393 S CB -0.961 62.266 63.200 0.044 0.000 0.759 393 S HN 0.789 nan 8.310 nan 0.000 0.523 394 S N 1.434 117.209 115.700 0.125 0.000 2.603 394 S HA 0.246 4.717 4.470 0.002 0.000 0.220 394 S C 0.920 175.599 174.600 0.131 0.000 0.967 394 S CA 0.044 58.329 58.200 0.142 0.000 0.920 394 S CB -0.975 62.346 63.200 0.203 0.000 0.773 394 S HN 0.595 nan 8.310 nan 0.000 0.529 395 L N 0.818 122.074 121.223 0.056 0.000 3.839 395 L HA -0.184 4.158 4.340 0.002 0.000 0.416 395 L C 1.655 178.518 176.870 -0.013 0.000 1.195 395 L CA 0.774 55.589 54.840 -0.041 0.000 0.946 395 L CB -2.366 39.685 42.059 -0.014 0.000 1.891 395 L HN 0.755 nan 8.230 nan 0.000 0.963 396 W N -0.313 121.000 121.300 0.022 0.000 2.392 396 W HA -0.115 4.546 4.660 0.002 0.000 0.279 396 W C 1.691 178.230 176.519 0.034 0.000 1.225 396 W CA 0.937 58.299 57.345 0.028 0.000 1.233 396 W CB -0.669 28.805 29.460 0.023 0.000 1.122 396 W HN 0.239 nan 8.180 nan 0.000 0.561 397 K N 1.572 121.532 120.400 -0.733 0.000 2.001 397 K HA -0.138 4.183 4.320 0.002 0.000 0.208 397 K C 1.439 177.891 176.600 -0.247 0.000 1.048 397 K CA 2.118 57.984 56.287 -0.701 0.000 0.932 397 K CB -0.838 31.135 32.500 -0.878 0.000 0.715 397 K HN 0.126 nan 8.250 nan 0.000 0.437 398 D N 0.911 121.193 120.400 -0.196 0.000 2.144 398 D HA -0.112 4.529 4.640 0.002 0.000 0.199 398 D C 1.866 178.154 176.300 -0.021 0.000 0.984 398 D CA 1.183 55.127 54.000 -0.094 0.000 0.834 398 D CB -0.066 40.687 40.800 -0.078 0.000 0.955 398 D HN 0.176 nan 8.370 nan 0.000 0.465 399 K N 0.419 120.829 120.400 0.018 0.000 2.026 399 K HA -0.015 4.306 4.320 0.002 0.000 0.208 399 K C 2.211 178.874 176.600 0.104 0.000 1.048 399 K CA 1.179 57.510 56.287 0.073 0.000 0.929 399 K CB -0.173 32.392 32.500 0.109 0.000 0.713 399 K HN 0.104 nan 8.250 nan 0.000 0.439 400 A N 1.426 124.331 122.820 0.142 0.000 1.930 400 A HA -0.094 4.227 4.320 0.002 0.000 0.217 400 A C 2.342 180.007 177.584 0.135 0.000 1.175 400 A CA 1.748 53.899 52.037 0.190 0.000 0.627 400 A CB -0.610 18.555 19.000 0.275 0.000 0.815 400 A HN 0.341 nan 8.150 nan 0.000 0.443 401 A N -0.427 122.431 122.820 0.064 0.000 1.902 401 A HA -0.029 4.293 4.320 0.002 0.000 0.217 401 A C 2.197 179.791 177.584 0.017 0.000 1.181 401 A CA 1.841 53.891 52.037 0.021 0.000 0.623 401 A CB -0.942 18.035 19.000 -0.038 0.000 0.818 401 A HN 0.420 nan 8.150 nan 0.000 0.443 402 V N 0.322 120.252 119.914 0.026 0.000 2.407 402 V HA -0.201 3.921 4.120 0.002 0.000 0.248 402 V C 2.519 178.638 176.094 0.042 0.000 1.055 402 V CA 2.044 64.363 62.300 0.032 0.000 1.049 402 V CB -0.726 31.124 31.823 0.046 0.000 0.662 402 V HN 0.505 nan 8.190 nan 0.000 0.455 403 E N 0.166 120.413 120.200 0.078 0.000 2.072 403 E HA -0.114 4.237 4.350 0.002 0.000 0.191 403 E C 2.190 178.791 176.600 0.001 0.000 0.985 403 E CA 1.213 57.681 56.400 0.114 0.000 0.801 403 E CB -0.312 29.474 29.700 0.143 0.000 0.750 403 E HN 0.572 nan 8.360 nan 0.000 0.452 404 I N 1.548 122.144 120.570 0.042 0.000 2.163 404 I HA -0.328 3.843 4.170 0.002 0.000 0.243 404 I C 1.821 177.908 176.117 -0.050 0.000 1.085 404 I CA 1.364 62.685 61.300 0.036 0.000 1.347 404 I CB -0.449 37.636 38.000 0.141 0.000 1.044 404 I HN 0.054 nan 8.210 nan 0.000 0.408 405 N N 0.689 119.362 118.700 -0.046 0.000 2.166 405 N HA -0.177 4.564 4.740 0.002 0.000 0.186 405 N C 1.687 177.156 175.510 -0.069 0.000 1.019 405 N CA 0.903 53.914 53.050 -0.065 0.000 0.856 405 N CB -0.281 38.173 38.487 -0.055 0.000 0.993 405 N HN 0.166 nan 8.380 nan 0.000 0.426 406 L N 0.530 121.698 121.223 -0.092 0.000 2.083 406 L HA -0.012 4.329 4.340 0.002 0.000 0.209 406 L C 1.968 178.688 176.870 -0.250 0.000 1.083 406 L CA 1.252 55.999 54.840 -0.155 0.000 0.752 406 L CB -0.674 41.265 42.059 -0.200 0.000 0.899 406 L HN 0.172 nan 8.230 nan 0.000 0.433 407 A N -1.505 121.112 122.820 -0.339 0.000 1.930 407 A HA -0.117 4.204 4.320 0.002 0.000 0.217 407 A C 2.257 179.779 177.584 -0.103 0.000 1.175 407 A CA 1.760 53.559 52.037 -0.396 0.000 0.627 407 A CB -0.919 17.585 19.000 -0.825 0.000 0.815 407 A HN 0.263 nan 8.150 nan 0.000 0.443 408 V N 0.092 119.982 119.914 -0.040 0.000 2.261 408 V HA -0.251 3.870 4.120 0.002 0.000 0.246 408 V C 2.570 178.756 176.094 0.153 0.000 1.047 408 V CA 1.970 64.324 62.300 0.091 0.000 1.015 408 V CB -0.748 31.069 31.823 -0.011 0.000 0.642 408 V HN 0.578 nan 8.190 nan 0.000 0.446 409 L N -0.566 120.681 121.223 0.040 0.000 2.079 409 L HA -0.248 4.093 4.340 0.002 0.000 0.210 409 L C 2.577 179.496 176.870 0.082 0.000 1.081 409 L CA 2.098 56.965 54.840 0.046 0.000 0.752 409 L CB -0.727 41.339 42.059 0.011 0.000 0.896 409 L HN 0.498 nan 8.230 nan 0.000 0.433 410 H N -0.340 118.697 119.070 -0.055 0.000 2.276 410 H HA -0.119 4.439 4.556 0.002 0.000 0.301 410 H C 2.385 177.696 175.328 -0.029 0.000 1.073 410 H CA 1.865 57.866 56.048 -0.079 0.000 1.311 410 H CB -0.097 29.557 29.762 -0.181 0.000 1.379 410 H HN 0.138 nan 8.280 nan 0.000 0.494 411 S N 0.085 115.722 115.700 -0.105 0.000 2.365 411 S HA -0.211 4.261 4.470 0.002 0.000 0.221 411 S C 2.104 176.603 174.600 -0.169 0.000 1.037 411 S CA 1.650 59.746 58.200 -0.173 0.000 1.060 411 S CB -0.889 62.274 63.200 -0.061 0.000 0.974 411 S HN 0.376 nan 8.310 nan 0.000 0.427 412 F N 1.630 121.516 119.950 -0.106 0.000 2.091 412 F HA -0.236 4.292 4.527 0.002 0.000 0.299 412 F C 2.902 178.641 175.800 -0.102 0.000 1.103 412 F CA 1.707 59.663 58.000 -0.074 0.000 1.228 412 F CB -0.567 38.410 39.000 -0.039 0.000 0.984 412 F HN 0.175 nan 8.300 nan 0.000 0.477 413 Q N 0.100 119.934 119.800 0.057 0.000 2.061 413 Q HA -0.224 4.117 4.340 0.002 0.000 0.204 413 Q C 2.285 178.222 176.000 -0.106 0.000 0.984 413 Q CA 1.736 57.523 55.803 -0.027 0.000 0.846 413 Q CB -0.413 28.303 28.738 -0.036 0.000 0.902 413 Q HN 0.525 nan 8.270 nan 0.000 0.421 414 L N -0.393 120.696 121.223 -0.225 0.000 1.994 414 L HA -0.143 4.198 4.340 0.002 0.000 0.208 414 L C 1.918 178.693 176.870 -0.157 0.000 1.071 414 L CA 1.486 56.182 54.840 -0.241 0.000 0.745 414 L CB -0.378 41.440 42.059 -0.402 0.000 0.892 414 L HN 0.256 nan 8.230 nan 0.000 0.431 415 A N -0.837 121.882 122.820 -0.168 0.000 2.248 415 A HA -0.144 4.178 4.320 0.002 0.000 0.210 415 A C 1.066 178.594 177.584 -0.093 0.000 1.174 415 A CA 0.605 52.556 52.037 -0.144 0.000 0.750 415 A CB -0.440 18.431 19.000 -0.215 0.000 0.780 415 A HN 0.546 nan 8.150 nan 0.000 0.478 416 K N -1.127 119.231 120.400 -0.070 0.000 3.393 416 K HA -0.128 4.194 4.320 0.002 0.000 0.272 416 K C -1.086 175.504 176.600 -0.016 0.000 1.004 416 K CA 0.722 56.985 56.287 -0.041 0.000 0.764 416 K CB -1.688 30.785 32.500 -0.045 0.000 1.373 416 K HN 0.261 nan 8.250 nan 0.000 0.458 417 V N 0.745 120.680 119.914 0.034 0.000 2.789 417 V HA 0.213 4.335 4.120 0.002 0.000 0.311 417 V C 0.532 176.720 176.094 0.156 0.000 1.073 417 V CA -0.868 61.501 62.300 0.115 0.000 0.921 417 V CB 2.190 34.123 31.823 0.183 0.000 1.009 417 V HN 0.302 nan 8.190 nan 0.000 0.426 418 T N 5.207 119.795 114.554 0.057 0.000 2.902 418 T HA 0.462 4.813 4.350 0.002 0.000 0.301 418 T C -0.371 174.307 174.700 -0.037 0.000 1.012 418 T CA 0.807 62.835 62.100 -0.120 0.000 1.151 418 T CB 0.099 68.746 68.868 -0.368 0.000 0.946 418 T HN 0.478 nan 8.240 nan 0.000 0.542 419 I N 2.974 123.465 120.570 -0.132 0.000 2.908 419 I HA 0.598 4.769 4.170 0.002 0.000 0.300 419 I C -1.622 174.465 176.117 -0.049 0.000 1.385 419 I CA -0.736 60.499 61.300 -0.107 0.000 1.004 419 I CB 2.211 40.062 38.000 -0.249 0.000 1.309 419 I HN 0.412 nan 8.210 nan 0.000 0.449 420 V N 6.874 126.823 119.914 0.059 0.000 2.569 420 V HA 0.489 4.610 4.120 0.002 0.000 0.301 420 V C -1.068 175.074 176.094 0.080 0.000 1.044 420 V CA -0.461 61.897 62.300 0.098 0.000 0.874 420 V CB 1.662 33.636 31.823 0.251 0.000 1.002 420 V HN 0.855 nan 8.190 nan 0.000 0.424 421 D N 5.664 126.096 120.400 0.053 0.000 2.361 421 D HA 0.009 4.651 4.640 0.002 0.000 0.239 421 D C 0.964 177.292 176.300 0.047 0.000 1.200 421 D CA 0.019 54.057 54.000 0.064 0.000 0.915 421 D CB 0.589 41.397 40.800 0.014 0.000 1.170 421 D HN 0.810 nan 8.370 nan 0.000 0.444 422 H N -0.417 118.593 119.070 -0.099 0.000 2.521 422 H HA -0.095 4.462 4.556 0.002 0.000 0.286 422 H C 1.153 176.374 175.328 -0.180 0.000 1.034 422 H CA 0.989 56.939 56.048 -0.164 0.000 1.278 422 H CB -0.482 29.127 29.762 -0.255 0.000 1.386 422 H HN 0.495 nan 8.280 nan 0.000 0.567 423 H N 0.996 119.876 119.070 -0.317 0.000 2.329 423 H HA 0.222 4.779 4.556 0.002 0.000 0.306 423 H C 2.493 177.791 175.328 -0.050 0.000 1.062 423 H CA 1.278 57.215 56.048 -0.186 0.000 1.364 423 H CB -0.268 29.350 29.762 -0.240 0.000 1.409 423 H HN 0.469 nan 8.280 nan 0.000 0.519 424 A N 1.536 124.408 122.820 0.087 0.000 1.883 424 A HA -0.138 4.183 4.320 0.002 0.000 0.217 424 A C 2.678 180.326 177.584 0.106 0.000 1.186 424 A CA 1.985 54.073 52.037 0.086 0.000 0.624 424 A CB -0.946 18.096 19.000 0.070 0.000 0.822 424 A HN 0.434 nan 8.150 nan 0.000 0.444 425 A N -0.235 122.646 122.820 0.102 0.000 1.892 425 A HA -0.179 4.142 4.320 0.002 0.000 0.218 425 A C 2.456 180.125 177.584 0.142 0.000 1.188 425 A CA 2.901 55.014 52.037 0.126 0.000 0.631 425 A CB -1.522 17.539 19.000 0.102 0.000 0.822 425 A HN 0.832 nan 8.150 nan 0.000 0.447 426 T N -1.634 112.991 114.554 0.117 0.000 2.951 426 T HA -0.051 4.301 4.350 0.002 0.000 0.268 426 T C 1.722 176.543 174.700 0.200 0.000 1.073 426 T CA 1.459 63.657 62.100 0.163 0.000 1.134 426 T CB -1.014 67.918 68.868 0.107 0.000 0.884 426 T HN 0.813 nan 8.240 nan 0.000 0.479 427 V N 1.492 121.499 119.914 0.155 0.000 2.427 427 V HA -0.101 4.020 4.120 0.002 0.000 0.248 427 V C 2.731 178.908 176.094 0.138 0.000 1.051 427 V CA 1.909 64.290 62.300 0.136 0.000 1.048 427 V CB -1.440 30.445 31.823 0.103 0.000 0.666 427 V HN 0.648 nan 8.190 nan 0.000 0.456 428 S N -0.152 115.640 115.700 0.153 0.000 2.423 428 S HA -0.162 4.309 4.470 0.002 0.000 0.231 428 S C 1.890 176.603 174.600 0.188 0.000 1.014 428 S CA 1.517 59.809 58.200 0.153 0.000 0.965 428 S CB -0.959 62.337 63.200 0.160 0.000 0.785 428 S HN 0.660 nan 8.310 nan 0.000 0.495 429 F N 2.001 122.003 119.950 0.086 0.000 2.259 429 F HA 0.194 4.722 4.527 0.002 0.000 0.298 429 F C 2.199 178.078 175.800 0.131 0.000 1.088 429 F CA 0.829 58.890 58.000 0.100 0.000 1.358 429 F CB -0.322 38.714 39.000 0.061 0.000 1.040 429 F HN 0.083 nan 8.300 nan 0.000 0.505 430 M N 0.443 120.092 119.600 0.083 0.000 2.086 430 M HA -0.208 4.274 4.480 0.002 0.000 0.261 430 M C 2.083 178.351 176.300 -0.054 0.000 1.067 430 M CA 1.584 56.886 55.300 0.004 0.000 1.116 430 M CB -1.269 31.381 32.600 0.084 0.000 1.348 430 M HN 0.109 nan 8.290 nan 0.000 0.407 431 K N -1.139 119.263 120.400 0.004 0.000 2.032 431 K HA -0.242 4.079 4.320 0.002 0.000 0.209 431 K C 2.033 178.609 176.600 -0.039 0.000 1.048 431 K CA 1.816 58.103 56.287 0.000 0.000 0.927 431 K CB -0.553 31.972 32.500 0.042 0.000 0.712 431 K HN 0.330 nan 8.250 nan 0.000 0.441 432 H N 1.176 120.149 119.070 -0.162 0.000 2.319 432 H HA -0.078 4.480 4.556 0.002 0.000 0.297 432 H C 1.875 177.032 175.328 -0.285 0.000 1.097 432 H CA 1.676 57.596 56.048 -0.214 0.000 1.285 432 H CB -0.248 29.341 29.762 -0.288 0.000 1.368 432 H HN 0.056 nan 8.280 nan 0.000 0.495 433 L N -0.221 120.745 121.223 -0.428 0.000 2.079 433 L HA -0.181 4.160 4.340 0.002 0.000 0.210 433 L C 2.299 179.025 176.870 -0.240 0.000 1.081 433 L CA 1.517 56.134 54.840 -0.372 0.000 0.752 433 L CB -0.435 41.446 42.059 -0.296 0.000 0.896 433 L HN 0.392 nan 8.230 nan 0.000 0.433 434 D N 0.233 120.527 120.400 -0.177 0.000 2.077 434 D HA -0.173 4.468 4.640 0.002 0.000 0.196 434 D C 1.870 178.094 176.300 -0.127 0.000 0.986 434 D CA 1.283 55.213 54.000 -0.115 0.000 0.829 434 D CB -0.083 40.674 40.800 -0.071 0.000 0.983 434 D HN 0.144 nan 8.370 nan 0.000 0.453 435 N N 0.913 119.531 118.700 -0.137 0.000 2.091 435 N HA -0.159 4.582 4.740 0.002 0.000 0.193 435 N C 1.593 177.013 175.510 -0.150 0.000 1.021 435 N CA 0.958 53.940 53.050 -0.114 0.000 0.862 435 N CB -0.336 38.102 38.487 -0.081 0.000 1.018 435 N HN 0.388 nan 8.380 nan 0.000 0.429 436 E N 0.433 120.469 120.200 -0.273 0.000 2.208 436 E HA -0.121 4.231 4.350 0.002 0.000 0.193 436 E C 1.879 178.382 176.600 -0.161 0.000 0.988 436 E CA 0.439 56.680 56.400 -0.265 0.000 0.828 436 E CB -0.086 29.361 29.700 -0.423 0.000 0.763 436 E HN 0.359 nan 8.360 nan 0.000 0.478 437 Q N 1.562 121.279 119.800 -0.140 0.000 2.079 437 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 437 Q C 1.768 177.726 176.000 -0.070 0.000 0.974 437 Q CA 1.650 57.399 55.803 -0.090 0.000 0.840 437 Q CB 0.063 28.755 28.738 -0.077 0.000 0.898 437 Q HN 0.130 nan 8.270 nan 0.000 0.430 438 K N -0.651 119.709 120.400 -0.067 0.000 2.031 438 K HA 0.014 4.335 4.320 0.002 0.000 0.205 438 K C 2.051 178.625 176.600 -0.044 0.000 1.049 438 K CA 1.111 57.370 56.287 -0.047 0.000 0.939 438 K CB -0.222 32.254 32.500 -0.040 0.000 0.717 438 K HN 0.226 nan 8.250 nan 0.000 0.438 439 A N 1.206 123.997 122.820 -0.048 0.000 1.929 439 A HA -0.060 4.262 4.320 0.002 0.000 0.216 439 A C 1.794 179.355 177.584 -0.038 0.000 1.176 439 A CA 1.158 53.177 52.037 -0.030 0.000 0.628 439 A CB -0.017 18.979 19.000 -0.007 0.000 0.816 439 A HN 0.179 nan 8.150 nan 0.000 0.444 440 R N -2.898 117.565 120.500 -0.061 0.000 2.544 440 R HA 0.257 4.599 4.340 0.002 0.000 0.303 440 R C 0.785 177.044 176.300 -0.068 0.000 0.939 440 R CA 0.512 56.576 56.100 -0.060 0.000 1.102 440 R CB 0.754 31.013 30.300 -0.068 0.000 1.440 440 R HN 0.677 nan 8.270 nan 0.000 0.532 441 G N 0.907 109.665 108.800 -0.071 0.000 2.149 441 G HA2 -0.140 3.821 3.960 0.002 0.000 0.235 441 G HA3 -0.140 3.821 3.960 0.002 0.000 0.235 441 G C 0.171 175.030 174.900 -0.068 0.000 1.018 441 G CA 0.000 45.053 45.100 -0.079 0.000 0.728 441 G HN 0.714 nan 8.290 nan 0.000 0.508 442 G N -2.376 106.395 108.800 -0.048 0.000 2.350 442 G HA2 0.526 4.487 3.960 0.002 0.000 0.304 442 G HA3 0.526 4.487 3.960 0.002 0.000 0.304 442 G C -0.700 174.206 174.900 0.010 0.000 1.421 442 G CA 0.354 45.456 45.100 0.002 0.000 0.934 442 G HN 1.984 nan 8.290 nan 0.000 0.632 443 C N 2.471 121.798 119.300 0.044 0.000 2.599 443 C HA 0.782 5.244 4.460 0.002 0.000 0.354 443 C C -2.460 172.519 174.990 -0.018 0.000 1.092 443 C CA -1.327 57.684 59.018 -0.011 0.000 1.280 443 C CB 1.318 28.997 27.740 -0.101 0.000 1.829 443 C HN 0.743 nan 8.230 nan 0.000 0.454 444 P HA 0.441 nan 4.420 nan 0.000 0.271 444 P C -0.697 176.496 177.300 -0.178 0.000 1.220 444 P CA 0.472 63.232 63.100 -0.568 0.000 0.768 444 P CB 1.277 32.291 31.700 -1.143 0.000 0.848 445 A N 2.415 125.189 122.820 -0.076 0.000 2.547 445 A HA 0.435 4.756 4.320 0.002 0.000 0.297 445 A C -1.236 176.383 177.584 0.058 0.000 1.056 445 A CA -0.563 51.511 52.037 0.062 0.000 0.688 445 A CB 1.350 20.510 19.000 0.267 0.000 1.282 445 A HN 0.446 nan 8.150 nan 0.000 0.400 446 D N 1.555 121.979 120.400 0.039 0.000 2.412 446 D HA 0.187 4.829 4.640 0.002 0.000 0.224 446 D C 0.769 177.185 176.300 0.193 0.000 1.093 446 D CA -0.449 53.606 54.000 0.091 0.000 0.850 446 D CB 0.452 41.238 40.800 -0.022 0.000 1.046 446 D HN 0.568 nan 8.370 nan 0.000 0.507 447 W N 4.333 125.667 121.300 0.056 0.000 2.318 447 W HA -0.259 4.402 4.660 0.002 0.000 0.313 447 W C 1.971 178.537 176.519 0.079 0.000 1.221 447 W CA 2.284 59.659 57.345 0.050 0.000 1.266 447 W CB -0.037 29.430 29.460 0.013 0.000 1.150 447 W HN 0.566 nan 8.180 nan 0.000 0.496 448 A N -1.229 121.906 122.820 0.524 0.000 2.024 448 A HA -0.216 4.105 4.320 0.002 0.000 0.220 448 A C 1.421 179.128 177.584 0.205 0.000 1.164 448 A CA 1.685 53.965 52.037 0.406 0.000 0.643 448 A CB -1.227 18.032 19.000 0.432 0.000 0.806 448 A HN 0.549 nan 8.150 nan 0.000 0.451 449 W N -1.307 119.967 121.300 -0.044 0.000 3.013 449 W HA 0.276 4.937 4.660 0.002 0.000 0.280 449 W C 1.638 178.038 176.519 -0.198 0.000 1.249 449 W CA -0.262 57.027 57.345 -0.093 0.000 1.577 449 W CB 0.138 29.567 29.460 -0.050 0.000 1.057 449 W HN 0.141 nan 8.180 nan 0.000 0.613 450 I N -0.275 120.241 120.570 -0.089 0.000 2.852 450 I HA 0.001 4.172 4.170 0.002 0.000 0.264 450 I C 0.497 176.410 176.117 -0.341 0.000 1.179 450 I CA 0.673 61.797 61.300 -0.294 0.000 1.480 450 I CB -1.181 36.577 38.000 -0.403 0.000 1.111 450 I HN -0.426 nan 8.210 nan 0.000 0.441 451 V N 4.056 123.693 119.914 -0.462 0.000 2.455 451 V HA 0.150 4.271 4.120 0.002 0.000 0.273 451 V C -1.907 174.019 176.094 -0.280 0.000 1.045 451 V CA -1.277 60.750 62.300 -0.455 0.000 0.976 451 V CB 0.197 31.547 31.823 -0.789 0.000 0.993 451 V HN 0.101 nan 8.190 nan 0.000 0.475 452 P HA 0.048 nan 4.420 nan 0.000 0.269 452 P C -1.741 175.431 177.300 -0.212 0.000 1.211 452 P CA -0.820 62.156 63.100 -0.206 0.000 0.781 452 P CB 0.030 31.615 31.700 -0.191 0.000 0.877 453 P HA -0.008 nan 4.420 nan 0.000 0.229 453 P C 0.276 177.466 177.300 -0.183 0.000 1.160 453 P CA 1.249 64.230 63.100 -0.198 0.000 0.777 453 P CB 0.029 31.603 31.700 -0.210 0.000 0.814 454 I N -7.002 113.428 120.570 -0.233 0.000 2.934 454 I HA 0.461 4.632 4.170 0.002 0.000 0.306 454 I C 0.010 176.025 176.117 -0.170 0.000 1.110 454 I CA -1.252 59.929 61.300 -0.198 0.000 1.019 454 I CB 1.972 39.838 38.000 -0.224 0.000 1.227 454 I HN -0.410 nan 8.210 nan 0.000 0.434 455 S N 1.951 117.595 115.700 -0.093 0.000 3.473 455 S HA -0.206 4.265 4.470 0.002 0.000 0.339 455 S C 1.360 175.919 174.600 -0.068 0.000 1.148 455 S CA 0.907 59.088 58.200 -0.031 0.000 0.969 455 S CB -1.738 61.523 63.200 0.102 0.000 0.936 455 S HN 1.267 nan 8.310 nan 0.000 0.530 456 G N 2.472 111.192 108.800 -0.132 0.000 2.721 456 G HA2 -0.359 3.602 3.960 0.002 0.000 0.218 456 G HA3 -0.359 3.602 3.960 0.002 0.000 0.218 456 G C 1.517 176.247 174.900 -0.284 0.000 1.265 456 G CA 1.866 46.874 45.100 -0.152 0.000 0.796 456 G HN 1.340 nan 8.290 nan 0.000 0.620 457 S N 0.417 115.645 115.700 -0.788 0.000 2.493 457 S HA 0.057 4.528 4.470 0.002 0.000 0.243 457 S C 2.155 176.667 174.600 -0.147 0.000 0.991 457 S CA 1.099 58.701 58.200 -0.997 0.000 0.957 457 S CB -0.310 62.206 63.200 -1.140 0.000 0.756 457 S HN 0.330 nan 8.310 nan 0.000 0.521 458 L N 1.889 123.086 121.223 -0.044 0.000 2.610 458 L HA 0.145 4.486 4.340 0.002 0.000 0.232 458 L C 1.106 178.103 176.870 0.212 0.000 1.149 458 L CA 0.474 55.387 54.840 0.122 0.000 0.872 458 L CB -0.880 41.271 42.059 0.154 0.000 0.992 458 L HN 0.506 nan 8.230 nan 0.000 0.447 459 T N -4.729 109.932 114.554 0.179 0.000 2.888 459 T HA 0.329 4.680 4.350 0.002 0.000 0.284 459 T C -1.700 173.170 174.700 0.284 0.000 1.017 459 T CA -2.075 60.148 62.100 0.205 0.000 1.022 459 T CB 2.087 71.014 68.868 0.098 0.000 1.013 459 T HN -0.224 nan 8.240 nan 0.000 0.465 460 P HA -0.157 nan 4.420 nan 0.000 0.217 460 P C 1.825 179.321 177.300 0.328 0.000 1.148 460 P CA 1.426 64.717 63.100 0.317 0.000 0.828 460 P CB -0.368 31.463 31.700 0.218 0.000 0.783 461 V N -3.389 116.669 119.914 0.240 0.000 2.490 461 V HA -0.218 3.903 4.120 0.002 0.000 0.250 461 V C 2.437 178.624 176.094 0.154 0.000 1.061 461 V CA 1.499 63.911 62.300 0.186 0.000 1.064 461 V CB -2.314 29.552 31.823 0.073 0.000 0.670 461 V HN -0.095 nan 8.190 nan 0.000 0.461 462 F N 1.731 121.673 119.950 -0.013 0.000 2.161 462 F HA -0.154 4.374 4.527 0.002 0.000 0.300 462 F C 2.387 178.306 175.800 0.198 0.000 1.089 462 F CA 2.139 60.134 58.000 -0.008 0.000 1.282 462 F CB -0.289 38.597 39.000 -0.190 0.000 1.010 462 F HN 0.276 nan 8.300 nan 0.000 0.485 463 H N -0.839 118.507 119.070 0.460 0.000 2.533 463 H HA 0.121 4.678 4.556 0.002 0.000 0.271 463 H C 0.155 175.702 175.328 0.364 0.000 1.000 463 H CA 0.150 56.431 56.048 0.388 0.000 1.149 463 H CB -0.151 29.848 29.762 0.394 0.000 1.375 463 H HN 0.253 nan 8.280 nan 0.000 0.582 464 Q N 1.942 121.999 119.800 0.428 0.000 2.347 464 Q HA 0.168 4.509 4.340 0.002 0.000 0.262 464 Q C -0.587 175.636 176.000 0.373 0.000 0.980 464 Q CA -0.470 55.548 55.803 0.359 0.000 0.867 464 Q CB 0.865 29.783 28.738 0.299 0.000 1.242 464 Q HN 0.243 nan 8.270 nan 0.000 0.453 465 E N 3.578 123.950 120.200 0.288 0.000 2.383 465 E HA 0.319 4.670 4.350 0.002 0.000 0.264 465 E C -0.441 176.288 176.600 0.215 0.000 1.050 465 E CA 0.215 56.739 56.400 0.207 0.000 0.896 465 E CB 0.863 30.670 29.700 0.179 0.000 0.982 465 E HN 0.600 nan 8.360 nan 0.000 0.424 466 M N 1.118 120.843 119.600 0.208 0.000 2.575 466 M HA 0.427 4.909 4.480 0.002 0.000 0.284 466 M C -1.148 175.249 176.300 0.162 0.000 1.253 466 M CA -1.035 54.392 55.300 0.211 0.000 0.861 466 M CB 2.331 35.109 32.600 0.297 0.000 1.733 466 M HN 0.147 nan 8.290 nan 0.000 0.462 467 V N 1.484 121.496 119.914 0.164 0.000 2.555 467 V HA 0.550 4.671 4.120 0.002 0.000 0.302 467 V C -0.905 175.259 176.094 0.116 0.000 1.038 467 V CA -0.681 61.736 62.300 0.195 0.000 0.887 467 V CB 1.968 33.977 31.823 0.311 0.000 0.991 467 V HN 0.849 nan 8.190 nan 0.000 0.434 468 N N 3.126 121.892 118.700 0.110 0.000 2.354 468 N HA 0.676 5.418 4.740 0.002 0.000 0.287 468 N C -1.346 174.185 175.510 0.036 0.000 1.016 468 N CA -0.469 52.547 53.050 -0.056 0.000 0.871 468 N CB 1.488 39.973 38.487 -0.004 0.000 1.299 468 N HN 0.656 nan 8.380 nan 0.000 0.482 469 Y N 0.425 120.736 120.300 0.019 0.000 2.656 469 Y HA 0.574 5.125 4.550 0.002 0.000 0.334 469 Y C -1.088 174.810 175.900 -0.004 0.000 1.179 469 Y CA -1.268 56.839 58.100 0.011 0.000 1.050 469 Y CB 0.780 39.251 38.460 0.018 0.000 1.308 469 Y HN 0.208 nan 8.280 nan 0.000 0.456 470 I N 3.464 124.129 120.570 0.158 0.000 2.304 470 I HA 0.366 4.538 4.170 0.002 0.000 0.291 470 I C -0.611 175.577 176.117 0.118 0.000 1.018 470 I CA -0.266 61.076 61.300 0.070 0.000 1.260 470 I CB 0.721 38.744 38.000 0.039 0.000 1.390 470 I HN 0.416 nan 8.210 nan 0.000 0.475 471 L N 4.886 126.151 121.223 0.069 0.000 2.322 471 L HA 0.574 4.915 4.340 0.002 0.000 0.269 471 L C 0.069 176.946 176.870 0.011 0.000 1.012 471 L CA -0.546 54.337 54.840 0.072 0.000 0.815 471 L CB 2.033 44.136 42.059 0.073 0.000 1.295 471 L HN 0.510 nan 8.230 nan 0.000 0.438 472 S N 1.303 117.017 115.700 0.023 0.000 2.513 472 S HA 0.609 5.081 4.470 0.002 0.000 0.299 472 S C -2.565 172.055 174.600 0.034 0.000 1.087 472 S CA -1.434 56.768 58.200 0.004 0.000 1.012 472 S CB 1.827 65.045 63.200 0.030 0.000 1.044 472 S HN 0.229 nan 8.310 nan 0.000 0.485 473 P HA 0.384 nan 4.420 nan 0.000 0.267 473 P C -1.337 175.855 177.300 -0.180 0.000 1.201 473 P CA 0.020 63.040 63.100 -0.132 0.000 0.775 473 P CB 0.527 32.111 31.700 -0.194 0.000 0.854 474 A N 1.786 124.460 122.820 -0.243 0.000 2.604 474 A HA 0.643 4.965 4.320 0.002 0.000 0.295 474 A C -1.530 175.859 177.584 -0.324 0.000 1.067 474 A CA -0.512 51.386 52.037 -0.231 0.000 0.683 474 A CB 0.721 19.651 19.000 -0.115 0.000 1.281 474 A HN 0.324 nan 8.150 nan 0.000 0.407 475 F N 1.160 121.027 119.950 -0.139 0.000 2.404 475 F HA 0.652 5.180 4.527 0.002 0.000 0.345 475 F C 1.074 176.762 175.800 -0.185 0.000 1.110 475 F CA 0.378 58.294 58.000 -0.139 0.000 1.130 475 F CB 1.557 40.449 39.000 -0.180 0.000 1.129 475 F HN 0.564 nan 8.300 nan 0.000 0.500 476 R N 1.538 122.051 120.500 0.021 0.000 2.888 476 R HA 0.483 4.824 4.340 0.002 0.000 0.266 476 R C -1.590 174.671 176.300 -0.066 0.000 1.020 476 R CA -1.199 54.848 56.100 -0.088 0.000 0.963 476 R CB 1.660 31.944 30.300 -0.027 0.000 1.197 476 R HN 0.410 nan 8.270 nan 0.000 0.481 477 Y N 1.170 121.489 120.300 0.032 0.000 2.307 477 Y HA 0.219 4.770 4.550 0.002 0.000 0.324 477 Y C 0.388 176.285 175.900 -0.005 0.000 1.238 477 Y CA -0.216 57.893 58.100 0.015 0.000 1.280 477 Y CB 1.166 39.622 38.460 -0.008 0.000 1.248 477 Y HN 0.420 nan 8.280 nan 0.000 0.508 478 Q N 1.424 121.316 119.800 0.153 0.000 2.416 478 Q HA 0.641 4.982 4.340 0.002 0.000 0.281 478 Q C -3.053 172.918 176.000 -0.049 0.000 1.067 478 Q CA -2.422 53.404 55.803 0.038 0.000 0.809 478 Q CB 1.732 30.486 28.738 0.028 0.000 1.418 478 Q HN 0.324 nan 8.270 nan 0.000 0.411 479 P HA 0.037 nan 4.420 nan 0.000 0.267 479 P C -1.078 176.017 177.300 -0.341 0.000 1.201 479 P CA 0.144 63.120 63.100 -0.207 0.000 0.775 479 P CB 0.334 31.928 31.700 -0.178 0.000 0.854 480 D N 2.520 122.578 120.400 -0.571 0.000 2.350 480 D HA 0.085 4.726 4.640 0.002 0.000 0.249 480 D C -1.622 174.092 176.300 -0.975 0.000 1.119 480 D CA -1.357 52.036 54.000 -1.011 0.000 0.886 480 D CB 0.068 39.804 40.800 -1.773 0.000 1.195 480 D HN 0.269 nan 8.370 nan 0.000 0.437 481 P HA 0.088 nan 4.420 nan 0.000 0.249 481 P C -0.962 176.041 177.300 -0.495 0.000 1.686 481 P CA -0.149 62.619 63.100 -0.555 0.000 0.873 481 P CB -0.727 30.749 31.700 -0.374 0.000 1.828 482 W N 0.000 121.026 121.300 -0.457 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.161 57.345 -0.306 0.000 1.226 482 W CB 0.000 29.162 29.460 -0.496 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535