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 1ubg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQQAPDREK ALELAMAQID KNFGKGSVMR LGEEVRQPIS VIPTGSISLD DATA SEQUENCE VALGIGGLPR GRVIEIYGPE SSGKTTVALH AVANAQAAGG IAAFIDAEHA DATA SEQUENCE LDPEYAKKLG VDTDSLLVSQ PDTGEQALEI ADMLVRSGAL DIIVIDSVAA DATA SEQUENCE LVPRAEIEGE MGDSHVGLQA RLMSQALRKM TGALNNSGTT AIFINQLREK DATA SEQUENCE IGVMFGSPET TTGGKALKFY ASVRLDVRRI ETLKDGTDAV GNRTRVKVVK DATA SEQUENCE NKVSPPFKQA EFDILYGQGI SREGSLIDMG VEHGFIRKSG SWFTYEGEQL DATA SEQUENCE GQGKENARKF LLENTDVANE IEKKIKEKLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 0.495 123.316 122.820 0.002 0.000 2.533 2 A HA 0.376 4.695 4.320 -0.001 0.000 0.218 2 A C -0.181 177.405 177.584 0.002 0.000 2.851 2 A CA 0.527 52.566 52.037 0.002 0.000 1.585 2 A CB -1.753 17.248 19.000 0.002 0.000 0.169 2 A HN 2.023 nan 8.150 nan 0.000 0.564 3 Q N -0.161 119.640 119.800 0.003 0.000 2.365 3 Q HA 0.827 5.166 4.340 -0.001 0.000 0.269 3 Q C -0.490 175.512 176.000 0.003 0.000 1.061 3 Q CA -0.950 54.855 55.803 0.003 0.000 0.816 3 Q CB 1.523 30.262 28.738 0.003 0.000 1.325 3 Q HN 0.213 nan 8.270 nan 0.000 0.446 4 Q N 0.555 120.357 119.800 0.004 0.000 2.194 4 Q HA 0.781 5.120 4.340 -0.001 0.000 0.245 4 Q C -1.041 174.961 176.000 0.004 0.000 0.993 4 Q CA 0.403 56.208 55.803 0.004 0.000 0.930 4 Q CB 1.946 30.687 28.738 0.005 0.000 1.238 4 Q HN 0.877 nan 8.270 nan 0.000 0.486 5 A N -0.053 122.770 122.820 0.005 0.000 1.681 5 A HA 0.442 4.761 4.320 -0.001 0.000 0.160 5 A C -2.005 175.582 177.584 0.005 0.000 1.621 5 A CA 0.063 52.103 52.037 0.005 0.000 1.937 5 A CB -1.212 17.791 19.000 0.004 0.000 1.902 5 A HN 0.772 nan 8.150 nan 0.000 1.132 6 P HA 0.047 nan 4.420 nan 0.000 0.264 6 P C -1.027 176.277 177.300 0.006 0.000 1.173 6 P CA 0.537 63.641 63.100 0.006 0.000 0.761 6 P CB 0.020 31.724 31.700 0.006 0.000 0.794 7 D N 1.423 121.827 120.400 0.006 0.000 2.493 7 D HA -0.058 4.581 4.640 -0.001 0.000 0.240 7 D C 1.935 178.240 176.300 0.008 0.000 1.142 7 D CA -0.027 53.977 54.000 0.007 0.000 0.872 7 D CB 0.706 41.510 40.800 0.006 0.000 1.173 7 D HN 0.344 nan 8.370 nan 0.000 0.467 8 R N 3.641 124.146 120.500 0.008 0.000 2.234 8 R HA -0.326 4.013 4.340 -0.001 0.000 0.241 8 R C 1.310 177.616 176.300 0.011 0.000 1.115 8 R CA 1.521 57.627 56.100 0.010 0.000 0.913 8 R CB -0.855 29.451 30.300 0.010 0.000 0.911 8 R HN 0.475 nan 8.270 nan 0.000 0.430 9 E N 0.924 121.130 120.200 0.011 0.000 2.113 9 E HA -0.260 4.090 4.350 -0.001 0.000 0.210 9 E C 1.895 178.502 176.600 0.011 0.000 1.040 9 E CA 1.929 58.336 56.400 0.011 0.000 0.847 9 E CB -0.346 29.360 29.700 0.010 0.000 0.755 9 E HN 0.555 nan 8.360 nan 0.000 0.459 10 K N -0.088 120.317 120.400 0.009 0.000 2.442 10 K HA -0.021 4.298 4.320 -0.001 0.000 0.198 10 K C 1.597 178.202 176.600 0.009 0.000 1.042 10 K CA 0.907 57.199 56.287 0.009 0.000 0.958 10 K CB 0.116 32.620 32.500 0.007 0.000 0.766 10 K HN 0.090 nan 8.250 nan 0.000 0.474 11 A N 0.119 122.945 122.820 0.010 0.000 2.108 11 A HA 0.073 4.392 4.320 -0.001 0.000 0.206 11 A C 1.638 179.230 177.584 0.013 0.000 1.212 11 A CA -0.138 51.905 52.037 0.010 0.000 0.843 11 A CB -0.089 18.917 19.000 0.010 0.000 0.902 11 A HN 0.275 nan 8.150 nan 0.000 0.477 12 L N 0.571 121.803 121.223 0.014 0.000 2.005 12 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 12 L C 1.778 178.659 176.870 0.019 0.000 1.072 12 L CA 2.263 57.114 54.840 0.018 0.000 0.744 12 L CB -0.541 41.529 42.059 0.018 0.000 0.895 12 L HN 0.459 nan 8.230 nan 0.000 0.433 13 E N -0.462 119.748 120.200 0.017 0.000 2.511 13 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 13 E C 1.883 178.492 176.600 0.014 0.000 1.066 13 E CA 0.038 56.448 56.400 0.017 0.000 0.871 13 E CB -0.053 29.656 29.700 0.016 0.000 0.863 13 E HN 0.379 nan 8.360 nan 0.000 0.520 14 L N 0.352 121.582 121.223 0.012 0.000 2.162 14 L HA 0.061 4.400 4.340 -0.001 0.000 0.205 14 L C 2.010 178.885 176.870 0.009 0.000 1.086 14 L CA 1.547 56.392 54.840 0.009 0.000 0.778 14 L CB -0.620 41.443 42.059 0.007 0.000 0.928 14 L HN 0.033 nan 8.230 nan 0.000 0.446 15 A N -0.344 122.484 122.820 0.014 0.000 1.911 15 A HA -0.160 4.160 4.320 -0.001 0.000 0.212 15 A C 2.265 179.863 177.584 0.024 0.000 1.189 15 A CA 1.078 53.126 52.037 0.018 0.000 0.639 15 A CB -0.503 18.511 19.000 0.024 0.000 0.839 15 A HN 0.441 nan 8.150 nan 0.000 0.449 16 M N -0.130 119.487 119.600 0.028 0.000 2.426 16 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 16 M C 1.911 178.230 176.300 0.030 0.000 1.068 16 M CA 1.499 56.820 55.300 0.035 0.000 1.066 16 M CB -0.123 32.497 32.600 0.033 0.000 1.399 16 M HN 0.459 nan 8.290 nan 0.000 0.449 17 A N -0.653 122.178 122.820 0.018 0.000 1.878 17 A HA -0.092 4.227 4.320 -0.001 0.000 0.213 17 A C 1.962 179.544 177.584 -0.003 0.000 1.192 17 A CA 0.743 52.786 52.037 0.009 0.000 0.619 17 A CB -0.592 18.410 19.000 0.004 0.000 0.837 17 A HN 0.491 nan 8.150 nan 0.000 0.446 18 Q N 0.163 119.958 119.800 -0.008 0.000 2.118 18 Q HA -0.235 4.104 4.340 -0.001 0.000 0.211 18 Q C 2.093 178.061 176.000 -0.054 0.000 0.998 18 Q CA 1.970 57.754 55.803 -0.031 0.000 0.872 18 Q CB -0.539 28.186 28.738 -0.021 0.000 0.925 18 Q HN 0.764 nan 8.270 nan 0.000 0.414 19 I N 1.104 121.671 120.570 -0.004 0.000 2.068 19 I HA -0.349 3.820 4.170 -0.001 0.000 0.238 19 I C 1.996 178.118 176.117 0.009 0.000 1.046 19 I CA 1.660 62.985 61.300 0.041 0.000 1.306 19 I CB -0.638 37.438 38.000 0.127 0.000 1.023 19 I HN 0.194 nan 8.210 nan 0.000 0.399 20 D N 1.252 121.671 120.400 0.032 0.000 2.126 20 D HA -0.269 4.370 4.640 -0.001 0.000 0.190 20 D C 2.300 178.588 176.300 -0.020 0.000 1.001 20 D CA 2.482 56.500 54.000 0.030 0.000 0.841 20 D CB -0.303 40.513 40.800 0.025 0.000 0.949 20 D HN 0.421 nan 8.370 nan 0.000 0.446 21 K N 1.195 121.564 120.400 -0.053 0.000 2.280 21 K HA -0.126 4.193 4.320 -0.001 0.000 0.202 21 K C 1.688 178.198 176.600 -0.150 0.000 1.047 21 K CA 1.222 57.462 56.287 -0.077 0.000 0.942 21 K CB -0.489 31.970 32.500 -0.069 0.000 0.739 21 K HN 0.220 nan 8.250 nan 0.000 0.457 22 N N -1.576 116.956 118.700 -0.280 0.000 2.454 22 N HA 0.125 4.864 4.740 -0.001 0.000 0.177 22 N C 0.366 175.470 175.510 -0.678 0.000 1.049 22 N CA 0.893 53.597 53.050 -0.576 0.000 0.887 22 N CB 0.417 38.345 38.487 -0.931 0.000 1.095 22 N HN 0.438 nan 8.380 nan 0.000 0.446 23 F N 0.013 119.970 119.950 0.013 0.000 2.746 23 F HA 0.452 4.979 4.527 -0.000 0.000 0.320 23 F C 1.300 177.111 175.800 0.019 0.000 1.097 23 F CA -0.217 57.792 58.000 0.015 0.000 1.195 23 F CB 0.598 39.607 39.000 0.014 0.000 1.056 23 F HN -0.028 nan 8.300 nan 0.000 0.562 24 G N 0.287 109.162 108.800 0.125 0.000 2.409 24 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.421 24 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.421 24 G C 0.425 175.371 174.900 0.076 0.000 1.259 24 G CA -0.534 44.622 45.100 0.092 0.000 1.011 24 G HN -0.162 nan 8.290 nan 0.000 0.497 25 K N 0.083 120.519 120.400 0.061 0.000 2.056 25 K HA 0.108 4.427 4.320 -0.001 0.000 0.205 25 K C 2.708 179.338 176.600 0.051 0.000 1.035 25 K CA 1.546 57.862 56.287 0.049 0.000 0.955 25 K CB -0.984 31.537 32.500 0.036 0.000 0.769 25 K HN 0.870 nan 8.250 nan 0.000 0.447 26 G N 1.313 110.141 108.800 0.048 0.000 2.653 26 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.212 26 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.212 26 G C 1.380 176.309 174.900 0.048 0.000 1.138 26 G CA 0.625 45.748 45.100 0.039 0.000 0.782 26 G HN 0.159 nan 8.290 nan 0.000 0.535 27 S N -0.943 114.801 115.700 0.072 0.000 2.372 27 S HA -0.091 4.378 4.470 -0.001 0.000 0.227 27 S C 0.869 175.513 174.600 0.073 0.000 1.044 27 S CA 0.951 59.205 58.200 0.090 0.000 1.050 27 S CB -0.013 63.281 63.200 0.157 0.000 0.901 27 S HN 0.159 nan 8.310 nan 0.000 0.447 28 V N 1.515 121.470 119.914 0.068 0.000 2.638 28 V HA 0.573 4.693 4.120 -0.001 0.000 0.306 28 V C -0.614 175.509 176.094 0.049 0.000 1.052 28 V CA -0.394 61.941 62.300 0.059 0.000 0.885 28 V CB 1.696 33.557 31.823 0.064 0.000 0.999 28 V HN 0.268 nan 8.190 nan 0.000 0.424 29 M N 4.247 123.876 119.600 0.048 0.000 2.520 29 M HA 0.598 5.077 4.480 -0.001 0.000 0.283 29 M C -1.009 175.321 176.300 0.050 0.000 1.237 29 M CA -0.763 54.563 55.300 0.045 0.000 0.885 29 M CB 3.231 35.855 32.600 0.039 0.000 1.727 29 M HN 0.406 nan 8.290 nan 0.000 0.468 30 R N 2.384 122.911 120.500 0.045 0.000 2.215 30 R HA 0.374 4.713 4.340 -0.001 0.000 0.336 30 R C 0.687 177.018 176.300 0.052 0.000 0.996 30 R CA -0.321 55.806 56.100 0.045 0.000 0.847 30 R CB 0.767 31.089 30.300 0.036 0.000 1.127 30 R HN 0.799 nan 8.270 nan 0.000 0.465 31 L N 1.506 122.769 121.223 0.067 0.000 2.302 31 L HA -0.273 4.067 4.340 -0.001 0.000 0.218 31 L C 2.089 178.995 176.870 0.060 0.000 1.100 31 L CA 1.834 56.722 54.840 0.080 0.000 0.774 31 L CB -0.474 41.646 42.059 0.101 0.000 0.896 31 L HN 0.795 nan 8.230 nan 0.000 0.439 32 G N -1.288 107.539 108.800 0.046 0.000 2.426 32 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.214 32 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.214 32 G C 0.672 175.592 174.900 0.033 0.000 1.156 32 G CA -0.254 44.868 45.100 0.037 0.000 0.802 32 G HN 0.216 nan 8.290 nan 0.000 0.534 33 E N 0.773 120.993 120.200 0.032 0.000 2.565 33 E HA -0.040 4.310 4.350 -0.001 0.000 0.268 33 E C 0.950 177.566 176.600 0.027 0.000 1.000 33 E CA 0.308 56.725 56.400 0.028 0.000 0.964 33 E CB 0.577 30.294 29.700 0.027 0.000 0.955 33 E HN 0.341 nan 8.360 nan 0.000 0.459 34 E N 0.733 120.947 120.200 0.024 0.000 2.251 34 E HA -0.005 4.344 4.350 -0.001 0.000 0.194 34 E C 0.429 177.041 176.600 0.020 0.000 0.964 34 E CA -0.105 56.309 56.400 0.023 0.000 0.868 34 E CB 0.174 29.887 29.700 0.022 0.000 0.828 34 E HN 0.338 nan 8.360 nan 0.000 0.481 35 V N 4.173 124.098 119.914 0.019 0.000 3.687 35 V HA -0.355 3.765 4.120 -0.001 0.000 0.364 35 V C 0.465 176.568 176.094 0.015 0.000 1.652 35 V CA 1.507 63.818 62.300 0.017 0.000 1.839 35 V CB -0.615 31.220 31.823 0.019 0.000 1.496 35 V HN 0.674 nan 8.190 nan 0.000 0.443 36 R N 4.116 124.624 120.500 0.013 0.000 2.989 36 R HA -0.211 4.129 4.340 -0.001 0.000 0.686 36 R C -0.425 175.881 176.300 0.010 0.000 0.544 36 R CA 1.472 57.579 56.100 0.011 0.000 2.054 36 R CB -0.311 29.995 30.300 0.011 0.000 0.690 36 R HN 0.825 nan 8.270 nan 0.000 0.652 37 Q N -0.227 119.578 119.800 0.008 0.000 3.484 37 Q HA 0.297 4.637 4.340 -0.001 0.000 0.255 37 Q C -2.399 173.603 176.000 0.004 0.000 0.909 37 Q CA -1.440 54.367 55.803 0.005 0.000 0.774 37 Q CB 1.694 30.435 28.738 0.005 0.000 1.431 37 Q HN 0.506 nan 8.270 nan 0.000 0.423 38 P HA 0.033 nan 4.420 nan 0.000 0.266 38 P C 0.689 177.990 177.300 0.001 0.000 1.215 38 P CA -0.236 62.867 63.100 0.004 0.000 0.763 38 P CB 0.333 32.036 31.700 0.006 0.000 0.806 39 I N 0.609 121.179 120.570 0.000 0.000 3.298 39 I HA 0.017 4.186 4.170 -0.001 0.000 0.331 39 I C -0.098 176.017 176.117 -0.004 0.000 1.048 39 I CA -0.021 61.278 61.300 -0.002 0.000 1.258 39 I CB -1.750 36.249 38.000 -0.002 0.000 0.998 39 I HN 0.054 nan 8.210 nan 0.000 0.617 40 S N -0.138 115.560 115.700 -0.003 0.000 2.547 40 S HA 0.876 5.346 4.470 -0.001 0.000 0.281 40 S C -0.635 173.961 174.600 -0.006 0.000 1.118 40 S CA -0.620 57.577 58.200 -0.005 0.000 0.947 40 S CB 2.049 65.248 63.200 -0.002 0.000 1.053 40 S HN 0.983 nan 8.310 nan 0.000 0.482 41 V N 3.206 123.115 119.914 -0.010 0.000 2.776 41 V HA 0.234 4.354 4.120 -0.001 0.000 0.245 41 V C -1.948 174.135 176.094 -0.017 0.000 1.802 41 V CA -0.629 61.664 62.300 -0.012 0.000 0.847 41 V CB 0.657 32.473 31.823 -0.012 0.000 1.304 41 V HN 1.069 nan 8.190 nan 0.000 0.487 42 I N 8.158 128.716 120.570 -0.019 0.000 2.371 42 I HA 0.386 4.555 4.170 -0.001 0.000 0.290 42 I C -2.178 173.921 176.117 -0.031 0.000 1.028 42 I CA -1.818 59.468 61.300 -0.023 0.000 1.345 42 I CB 1.757 39.744 38.000 -0.021 0.000 1.407 42 I HN 0.450 nan 8.210 nan 0.000 0.501 43 P HA 0.023 nan 4.420 nan 0.000 0.269 43 P C 0.413 177.670 177.300 -0.071 0.000 1.209 43 P CA 0.008 63.072 63.100 -0.060 0.000 0.776 43 P CB 0.579 32.238 31.700 -0.069 0.000 0.876 44 T N -1.293 113.203 114.554 -0.096 0.000 3.176 44 T HA 0.329 4.678 4.350 -0.001 0.000 0.263 44 T C 1.382 175.939 174.700 -0.239 0.000 1.021 44 T CA 0.218 62.248 62.100 -0.117 0.000 0.905 44 T CB -0.837 67.977 68.868 -0.089 0.000 1.057 44 T HN 0.606 nan 8.240 nan 0.000 0.558 45 G N 1.267 109.906 108.800 -0.269 0.000 2.353 45 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.258 45 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.258 45 G C 0.339 174.995 174.900 -0.406 0.000 1.013 45 G CA 0.364 45.214 45.100 -0.417 0.000 0.622 45 G HN 0.999 nan 8.290 nan 0.000 0.535 46 S N 0.146 115.617 115.700 -0.381 0.000 2.461 46 S HA 0.544 5.014 4.470 -0.001 0.000 0.322 46 S C 1.343 175.845 174.600 -0.163 0.000 1.063 46 S CA 0.072 58.067 58.200 -0.342 0.000 1.120 46 S CB 0.745 63.627 63.200 -0.529 0.000 0.968 46 S HN 0.813 nan 8.310 nan 0.000 0.467 47 I N 5.524 126.015 120.570 -0.132 0.000 2.264 47 I HA -0.098 4.072 4.170 -0.001 0.000 0.248 47 I C 2.338 178.422 176.117 -0.055 0.000 1.111 47 I CA 1.842 63.086 61.300 -0.094 0.000 1.382 47 I CB -0.669 37.272 38.000 -0.099 0.000 1.060 47 I HN 0.739 nan 8.210 nan 0.000 0.418 48 S N 0.085 115.771 115.700 -0.022 0.000 2.365 48 S HA -0.250 4.219 4.470 -0.001 0.000 0.221 48 S C 2.085 176.728 174.600 0.072 0.000 1.037 48 S CA 2.186 60.413 58.200 0.046 0.000 1.060 48 S CB -0.816 62.470 63.200 0.144 0.000 0.974 48 S HN 0.512 nan 8.310 nan 0.000 0.427 49 L N 2.361 123.654 121.223 0.117 0.000 1.994 49 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 49 L C 1.785 178.679 176.870 0.040 0.000 1.071 49 L CA 2.853 57.763 54.840 0.117 0.000 0.745 49 L CB -1.203 40.954 42.059 0.164 0.000 0.892 49 L HN 0.595 nan 8.230 nan 0.000 0.431 50 D N -1.096 119.302 120.400 -0.004 0.000 2.378 50 D HA -0.126 4.514 4.640 -0.001 0.000 0.227 50 D C 1.638 177.932 176.300 -0.011 0.000 1.012 50 D CA 0.990 54.981 54.000 -0.015 0.000 0.905 50 D CB -0.541 40.236 40.800 -0.039 0.000 0.895 50 D HN 0.367 nan 8.370 nan 0.000 0.532 51 V N -3.781 116.129 119.914 -0.007 0.000 3.608 51 V HA 0.502 4.622 4.120 -0.001 0.000 0.269 51 V C 1.830 177.933 176.094 0.016 0.000 1.245 51 V CA 0.452 62.749 62.300 -0.005 0.000 1.138 51 V CB 0.043 31.854 31.823 -0.021 0.000 0.841 51 V HN 0.223 nan 8.190 nan 0.000 0.451 52 A N 0.359 123.192 122.820 0.022 0.000 2.085 52 A HA 0.410 4.729 4.320 -0.001 0.000 0.208 52 A C 1.901 179.497 177.584 0.020 0.000 1.191 52 A CA 0.549 52.605 52.037 0.031 0.000 0.799 52 A CB -0.252 18.773 19.000 0.042 0.000 0.877 52 A HN 0.472 nan 8.150 nan 0.000 0.473 53 L N -0.591 120.640 121.223 0.013 0.000 2.549 53 L HA 0.034 4.374 4.340 -0.001 0.000 0.229 53 L C 1.898 178.769 176.870 0.002 0.000 1.158 53 L CA 0.782 55.625 54.840 0.005 0.000 0.842 53 L CB -0.411 41.650 42.059 0.002 0.000 0.952 53 L HN 0.593 nan 8.230 nan 0.000 0.452 54 G N 1.360 110.164 108.800 0.007 0.000 2.184 54 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.264 54 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.264 54 G C 0.717 175.620 174.900 0.005 0.000 0.975 54 G CA 0.518 45.623 45.100 0.008 0.000 0.642 54 G HN 0.582 nan 8.290 nan 0.000 0.536 55 I N -4.916 115.654 120.570 0.000 0.000 3.554 55 I HA 0.564 4.733 4.170 -0.001 0.000 0.321 55 I C 1.261 177.373 176.117 -0.009 0.000 1.484 55 I CA 0.149 61.448 61.300 -0.002 0.000 0.975 55 I CB 0.438 38.437 38.000 -0.001 0.000 1.528 55 I HN 1.198 nan 8.210 nan 0.000 0.609 56 G N 0.823 109.615 108.800 -0.012 0.000 2.189 56 G HA2 0.005 3.964 3.960 -0.001 0.000 0.267 56 G HA3 0.005 3.964 3.960 -0.001 0.000 0.267 56 G C 0.552 175.435 174.900 -0.028 0.000 0.975 56 G CA 0.142 45.228 45.100 -0.022 0.000 0.644 56 G HN 1.612 nan 8.290 nan 0.000 0.537 57 G N -1.738 107.049 108.800 -0.021 0.000 2.352 57 G HA2 0.446 4.405 3.960 -0.001 0.000 0.283 57 G HA3 0.446 4.405 3.960 -0.001 0.000 0.283 57 G C -0.569 174.322 174.900 -0.014 0.000 1.308 57 G CA -0.505 44.581 45.100 -0.024 0.000 0.892 57 G HN 0.947 nan 8.290 nan 0.000 0.504 58 L N 2.394 123.609 121.223 -0.014 0.000 2.462 58 L HA 0.283 4.622 4.340 -0.001 0.000 0.272 58 L C -1.495 175.371 176.870 -0.007 0.000 1.166 58 L CA -1.194 53.642 54.840 -0.007 0.000 0.880 58 L CB 0.693 42.746 42.059 -0.009 0.000 1.142 58 L HN 0.328 nan 8.230 nan 0.000 0.473 59 P HA 0.041 nan 4.420 nan 0.000 0.268 59 P C -0.586 176.714 177.300 -0.000 0.000 1.282 59 P CA -0.253 62.847 63.100 0.001 0.000 0.880 59 P CB 0.230 31.934 31.700 0.006 0.000 0.971 60 R N 2.560 123.058 120.500 -0.004 0.000 2.566 60 R HA 0.197 4.536 4.340 -0.001 0.000 0.273 60 R C 1.389 177.688 176.300 -0.000 0.000 0.981 60 R CA 1.053 57.150 56.100 -0.006 0.000 1.091 60 R CB -0.507 29.789 30.300 -0.007 0.000 0.924 60 R HN 0.781 nan 8.270 nan 0.000 0.411 61 G N 1.892 110.691 108.800 -0.001 0.000 2.140 61 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.211 61 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.211 61 G C -0.461 174.449 174.900 0.016 0.000 1.013 61 G CA -0.518 44.586 45.100 0.006 0.000 0.705 61 G HN 0.451 nan 8.290 nan 0.000 0.508 62 R N -0.718 119.792 120.500 0.016 0.000 2.584 62 R HA 0.523 4.863 4.340 -0.001 0.000 0.276 62 R C -0.367 175.957 176.300 0.041 0.000 1.046 62 R CA -0.768 55.353 56.100 0.035 0.000 0.906 62 R CB 1.495 31.816 30.300 0.036 0.000 1.215 62 R HN 0.597 nan 8.270 nan 0.000 0.449 63 V N 4.986 124.947 119.914 0.079 0.000 2.479 63 V HA 0.303 4.422 4.120 -0.001 0.000 0.281 63 V C 0.022 176.195 176.094 0.132 0.000 1.031 63 V CA 0.185 62.559 62.300 0.124 0.000 1.038 63 V CB -0.009 31.942 31.823 0.213 0.000 0.981 63 V HN 0.550 nan 8.190 nan 0.000 0.478 64 I N 6.492 127.126 120.570 0.106 0.000 2.406 64 I HA 0.495 4.665 4.170 -0.001 0.000 0.290 64 I C -0.054 176.161 176.117 0.164 0.000 0.999 64 I CA -0.421 60.939 61.300 0.101 0.000 1.124 64 I CB 1.794 39.818 38.000 0.041 0.000 1.289 64 I HN 0.643 nan 8.210 nan 0.000 0.441 65 E N 7.291 127.597 120.200 0.177 0.000 2.166 65 E HA 0.539 4.888 4.350 -0.001 0.000 0.275 65 E C -1.168 175.536 176.600 0.173 0.000 0.941 65 E CA -0.596 55.935 56.400 0.218 0.000 0.784 65 E CB 1.579 31.401 29.700 0.204 0.000 1.115 65 E HN 0.537 nan 8.360 nan 0.000 0.399 66 I N 6.474 127.145 120.570 0.168 0.000 2.668 66 I HA 0.183 4.352 4.170 -0.001 0.000 0.276 66 I C -0.740 175.453 176.117 0.126 0.000 1.139 66 I CA -0.861 60.496 61.300 0.095 0.000 1.133 66 I CB 0.039 38.075 38.000 0.059 0.000 1.327 66 I HN 0.482 nan 8.210 nan 0.000 0.520 67 Y N 3.213 123.536 120.300 0.039 0.000 2.334 67 Y HA 0.920 5.470 4.550 -0.000 0.000 0.325 67 Y C 0.502 176.419 175.900 0.029 0.000 1.308 67 Y CA -1.261 56.857 58.100 0.030 0.000 1.389 67 Y CB 0.881 39.349 38.460 0.014 0.000 1.328 67 Y HN 0.478 nan 8.280 nan 0.000 0.532 68 G N 0.838 109.728 108.800 0.150 0.000 2.282 68 G HA2 0.286 4.246 3.960 -0.001 0.000 0.274 68 G HA3 0.286 4.246 3.960 -0.001 0.000 0.274 68 G C -3.340 171.603 174.900 0.072 0.000 1.718 68 G CA -1.279 43.842 45.100 0.037 0.000 0.927 68 G HN 0.543 nan 8.290 nan 0.000 0.733 69 P HA -0.002 nan 4.420 nan 0.000 0.275 69 P C 0.145 177.471 177.300 0.044 0.000 1.255 69 P CA 0.410 63.541 63.100 0.051 0.000 0.843 69 P CB 0.421 32.143 31.700 0.037 0.000 0.948 70 E N -0.094 120.129 120.200 0.038 0.000 2.283 70 E HA 0.204 4.553 4.350 -0.001 0.000 0.278 70 E C -0.192 176.429 176.600 0.034 0.000 1.027 70 E CA -0.130 56.291 56.400 0.036 0.000 0.843 70 E CB 0.174 29.893 29.700 0.030 0.000 1.062 70 E HN 0.294 nan 8.360 nan 0.000 0.401 71 S N 1.041 116.763 115.700 0.037 0.000 3.884 71 S HA -0.150 4.320 4.470 -0.001 0.000 0.374 71 S C 0.493 175.120 174.600 0.046 0.000 0.971 71 S CA 0.832 59.056 58.200 0.041 0.000 1.152 71 S CB -1.542 61.681 63.200 0.040 0.000 0.877 71 S HN 0.734 nan 8.310 nan 0.000 0.491 72 S N -1.443 114.285 115.700 0.046 0.000 2.679 72 S HA 0.579 5.048 4.470 -0.001 0.000 0.258 72 S C 1.364 175.998 174.600 0.057 0.000 1.068 72 S CA 0.589 58.810 58.200 0.034 0.000 1.115 72 S CB 1.312 64.520 63.200 0.012 0.000 1.078 72 S HN 1.907 nan 8.310 nan 0.000 0.603 73 G N 1.880 110.734 108.800 0.091 0.000 3.033 73 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.196 73 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.196 73 G C 0.777 175.765 174.900 0.146 0.000 1.078 73 G CA 0.188 45.377 45.100 0.149 0.000 0.805 73 G HN 0.313 nan 8.290 nan 0.000 0.472 74 K N 1.029 121.492 120.400 0.104 0.000 2.017 74 K HA -0.294 4.026 4.320 -0.001 0.000 0.229 74 K C 2.782 179.441 176.600 0.100 0.000 1.004 74 K CA 3.726 60.068 56.287 0.091 0.000 0.991 74 K CB -1.449 31.094 32.500 0.071 0.000 0.773 74 K HN 0.826 nan 8.250 nan 0.000 0.453 75 T N -2.046 112.572 114.554 0.106 0.000 2.684 75 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 75 T C 2.021 176.796 174.700 0.125 0.000 1.036 75 T CA 2.095 64.267 62.100 0.119 0.000 1.148 75 T CB -1.153 67.811 68.868 0.159 0.000 0.863 75 T HN 0.256 nan 8.240 nan 0.000 0.436 76 T N 1.811 116.462 114.554 0.162 0.000 2.721 76 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 76 T C 2.042 176.764 174.700 0.037 0.000 1.038 76 T CA 1.496 63.665 62.100 0.116 0.000 1.145 76 T CB -0.747 68.244 68.868 0.206 0.000 0.858 76 T HN 0.323 nan 8.240 nan 0.000 0.459 77 V N 1.576 121.565 119.914 0.125 0.000 2.229 77 V HA -0.147 3.972 4.120 -0.001 0.000 0.243 77 V C 2.865 179.009 176.094 0.084 0.000 1.042 77 V CA 1.650 64.025 62.300 0.125 0.000 1.000 77 V CB -1.457 30.439 31.823 0.122 0.000 0.637 77 V HN 0.541 nan 8.190 nan 0.000 0.446 78 A N 0.279 123.136 122.820 0.061 0.000 1.882 78 A HA -0.297 4.022 4.320 -0.001 0.000 0.220 78 A C 2.223 179.829 177.584 0.036 0.000 1.253 78 A CA 2.680 54.736 52.037 0.032 0.000 0.664 78 A CB -1.012 17.999 19.000 0.018 0.000 0.838 78 A HN 0.493 nan 8.150 nan 0.000 0.460 79 L N -1.711 119.533 121.223 0.036 0.000 1.997 79 L HA -0.316 4.023 4.340 -0.001 0.000 0.216 79 L C 2.764 179.612 176.870 -0.037 0.000 1.074 79 L CA 1.975 56.812 54.840 -0.005 0.000 0.763 79 L CB -1.118 40.889 42.059 -0.086 0.000 0.890 79 L HN 0.536 nan 8.230 nan 0.000 0.434 80 H N -0.240 118.805 119.070 -0.042 0.000 2.289 80 H HA -0.182 4.373 4.556 -0.001 0.000 0.296 80 H C 2.301 177.595 175.328 -0.057 0.000 1.091 80 H CA 1.619 57.623 56.048 -0.074 0.000 1.274 80 H CB -0.455 29.241 29.762 -0.110 0.000 1.364 80 H HN 0.408 nan 8.280 nan 0.000 0.490 81 A N 0.738 123.613 122.820 0.092 0.000 1.915 81 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 81 A C 2.940 180.535 177.584 0.018 0.000 1.198 81 A CA 2.452 54.507 52.037 0.029 0.000 0.647 81 A CB -1.096 17.911 19.000 0.011 0.000 0.825 81 A HN 0.238 nan 8.150 nan 0.000 0.456 82 V N -0.465 119.463 119.914 0.024 0.000 2.223 82 V HA -0.225 3.894 4.120 -0.001 0.000 0.244 82 V C 3.053 179.158 176.094 0.017 0.000 1.045 82 V CA 2.078 64.391 62.300 0.022 0.000 1.000 82 V CB -1.527 30.323 31.823 0.045 0.000 0.635 82 V HN 0.706 nan 8.190 nan 0.000 0.445 83 A N 0.600 123.433 122.820 0.021 0.000 1.923 83 A HA -0.406 3.913 4.320 -0.001 0.000 0.222 83 A C 1.943 179.531 177.584 0.008 0.000 1.258 83 A CA 3.040 55.086 52.037 0.015 0.000 0.670 83 A CB -1.141 17.882 19.000 0.039 0.000 0.834 83 A HN 0.703 nan 8.150 nan 0.000 0.470 84 N N 0.030 118.734 118.700 0.008 0.000 2.022 84 N HA 0.036 4.775 4.740 -0.001 0.000 0.195 84 N C 1.871 177.374 175.510 -0.012 0.000 1.063 84 N CA 1.849 54.892 53.050 -0.011 0.000 0.851 84 N CB -0.673 37.800 38.487 -0.023 0.000 1.050 84 N HN 0.481 nan 8.380 nan 0.000 0.425 85 A N 0.358 123.172 122.820 -0.011 0.000 2.139 85 A HA -0.259 4.060 4.320 -0.001 0.000 0.221 85 A C 2.081 179.660 177.584 -0.008 0.000 1.159 85 A CA 1.585 53.615 52.037 -0.011 0.000 0.662 85 A CB -0.641 18.351 19.000 -0.012 0.000 0.796 85 A HN 0.468 nan 8.150 nan 0.000 0.463 86 Q N -0.982 118.815 119.800 -0.005 0.000 2.134 86 Q HA 0.151 4.490 4.340 -0.001 0.000 0.195 86 Q C 1.881 177.876 176.000 -0.007 0.000 0.958 86 Q CA 0.832 56.633 55.803 -0.004 0.000 0.840 86 Q CB -0.195 28.543 28.738 0.001 0.000 0.918 86 Q HN 0.551 nan 8.270 nan 0.000 0.467 87 A N -0.131 122.683 122.820 -0.009 0.000 2.258 87 A HA 0.272 4.591 4.320 -0.001 0.000 0.206 87 A C 1.110 178.685 177.584 -0.014 0.000 1.222 87 A CA 0.870 52.900 52.037 -0.013 0.000 0.822 87 A CB -0.217 18.773 19.000 -0.015 0.000 0.804 87 A HN 0.370 nan 8.150 nan 0.000 0.483 88 A N -2.027 120.786 122.820 -0.013 0.000 2.643 88 A HA 0.513 4.833 4.320 -0.001 0.000 0.295 88 A C 1.362 178.939 177.584 -0.011 0.000 1.065 88 A CA 0.695 52.724 52.037 -0.014 0.000 0.986 88 A CB -0.650 18.341 19.000 -0.016 0.000 1.212 88 A HN 1.690 nan 8.150 nan 0.000 0.516 89 G N -0.658 108.136 108.800 -0.010 0.000 2.299 89 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.237 89 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.237 89 G C 1.018 175.914 174.900 -0.007 0.000 1.027 89 G CA 0.186 45.281 45.100 -0.008 0.000 0.619 89 G HN 1.680 nan 8.290 nan 0.000 0.513 90 G N -0.087 108.708 108.800 -0.008 0.000 2.614 90 G HA2 0.474 4.434 3.960 -0.001 0.000 0.239 90 G HA3 0.474 4.434 3.960 -0.001 0.000 0.239 90 G C -0.032 174.865 174.900 -0.004 0.000 1.240 90 G CA 0.062 45.158 45.100 -0.007 0.000 0.842 90 G HN 0.845 nan 8.290 nan 0.000 0.584 91 I N 1.087 121.655 120.570 -0.003 0.000 2.410 91 I HA 0.440 4.609 4.170 -0.001 0.000 0.286 91 I C 0.303 176.422 176.117 0.004 0.000 1.009 91 I CA -0.681 60.619 61.300 0.001 0.000 1.111 91 I CB 1.840 39.840 38.000 0.000 0.000 1.262 91 I HN 0.519 nan 8.210 nan 0.000 0.443 92 A N 5.346 128.174 122.820 0.013 0.000 2.260 92 A HA 0.850 5.170 4.320 -0.001 0.000 0.314 92 A C -0.053 177.558 177.584 0.046 0.000 1.257 92 A CA -0.439 51.611 52.037 0.022 0.000 0.871 92 A CB 0.926 19.944 19.000 0.030 0.000 1.166 92 A HN 0.780 nan 8.150 nan 0.000 0.522 93 A N 1.953 124.796 122.820 0.038 0.000 2.306 93 A HA 0.730 5.049 4.320 -0.001 0.000 0.314 93 A C -1.008 176.645 177.584 0.115 0.000 1.164 93 A CA -0.314 51.763 52.037 0.066 0.000 0.822 93 A CB 0.371 19.388 19.000 0.029 0.000 1.130 93 A HN 1.228 nan 8.150 nan 0.000 0.496 94 F N 2.888 122.826 119.950 -0.020 0.000 2.496 94 F HA 0.574 5.100 4.527 -0.002 0.000 0.341 94 F C -1.145 174.654 175.800 -0.001 0.000 1.134 94 F CA -1.462 56.528 58.000 -0.016 0.000 0.968 94 F CB 1.272 40.269 39.000 -0.006 0.000 1.205 94 F HN 0.325 nan 8.300 nan 0.000 0.436 95 I N 5.306 125.978 120.570 0.171 0.000 2.269 95 I HA 0.140 4.309 4.170 -0.001 0.000 0.293 95 I C -0.228 176.067 176.117 0.296 0.000 1.106 95 I CA -0.277 61.139 61.300 0.194 0.000 1.248 95 I CB 0.108 38.144 38.000 0.060 0.000 1.444 95 I HN 0.429 nan 8.210 nan 0.000 0.497 96 D N 4.956 125.641 120.400 0.474 0.000 2.312 96 D HA 0.513 5.153 4.640 -0.001 0.000 0.252 96 D C 0.563 177.047 176.300 0.308 0.000 1.150 96 D CA -0.035 54.250 54.000 0.475 0.000 0.870 96 D CB 1.224 42.229 40.800 0.341 0.000 1.153 96 D HN 0.573 nan 8.370 nan 0.000 0.457 97 A N 3.926 126.874 122.820 0.213 0.000 2.600 97 A HA 0.128 4.447 4.320 -0.001 0.000 0.252 97 A C 1.239 178.752 177.584 -0.117 0.000 1.200 97 A CA -0.312 51.756 52.037 0.053 0.000 0.981 97 A CB 0.306 19.335 19.000 0.050 0.000 1.207 97 A HN 0.511 nan 8.150 nan 0.000 0.577 98 E N -0.136 120.071 120.200 0.011 0.000 2.389 98 E HA 0.081 4.431 4.350 -0.001 0.000 0.199 98 E C -0.546 176.069 176.600 0.025 0.000 0.978 98 E CA 0.230 56.615 56.400 -0.025 0.000 0.912 98 E CB -0.275 29.469 29.700 0.073 0.000 0.907 98 E HN 0.773 nan 8.360 nan 0.000 0.494 99 H N -0.521 118.590 119.070 0.067 0.000 2.770 99 H HA -0.176 4.380 4.556 0.001 0.000 0.309 99 H C -0.231 175.107 175.328 0.016 0.000 1.206 99 H CA 0.154 56.220 56.048 0.031 0.000 1.147 99 H CB -1.292 28.484 29.762 0.023 0.000 1.422 99 H HN 0.128 nan 8.280 nan 0.000 0.420 100 A N 1.216 124.114 122.820 0.130 0.000 3.007 100 A HA 0.527 4.846 4.320 -0.001 0.000 0.314 100 A C -0.891 176.719 177.584 0.044 0.000 1.153 100 A CA -0.447 51.630 52.037 0.068 0.000 0.780 100 A CB 0.757 19.793 19.000 0.060 0.000 1.258 100 A HN 0.157 nan 8.150 nan 0.000 0.460 101 L N 1.174 122.393 121.223 -0.007 0.000 2.410 101 L HA 0.664 5.004 4.340 -0.001 0.000 0.270 101 L C -1.343 175.503 176.870 -0.040 0.000 0.983 101 L CA -0.137 54.674 54.840 -0.049 0.000 0.822 101 L CB 2.048 43.979 42.059 -0.214 0.000 1.285 101 L HN 0.457 nan 8.230 nan 0.000 0.409 102 D N 5.749 126.149 120.400 -0.000 0.000 2.472 102 D HA 0.343 4.983 4.640 -0.001 0.000 0.234 102 D C -2.069 174.261 176.300 0.050 0.000 1.088 102 D CA -1.758 52.253 54.000 0.018 0.000 0.882 102 D CB 2.219 43.032 40.800 0.021 0.000 1.037 102 D HN 0.328 nan 8.370 nan 0.000 0.520 103 P HA -0.154 nan 4.420 nan 0.000 0.216 103 P C 0.811 178.124 177.300 0.022 0.000 1.157 103 P CA 1.175 64.270 63.100 -0.009 0.000 0.880 103 P CB 0.321 31.999 31.700 -0.036 0.000 0.791 104 E N -2.593 117.628 120.200 0.035 0.000 2.401 104 E HA -0.214 4.135 4.350 -0.001 0.000 0.199 104 E C 1.585 178.237 176.600 0.087 0.000 1.023 104 E CA 0.566 56.991 56.400 0.042 0.000 0.859 104 E CB -0.381 29.340 29.700 0.036 0.000 0.780 104 E HN 0.407 nan 8.360 nan 0.000 0.523 105 Y N 0.945 121.228 120.300 -0.029 0.000 2.177 105 Y HA 0.036 4.585 4.550 -0.000 0.000 0.291 105 Y C 2.315 178.186 175.900 -0.047 0.000 1.117 105 Y CA 1.094 59.178 58.100 -0.028 0.000 1.114 105 Y CB -0.592 37.855 38.460 -0.022 0.000 1.017 105 Y HN -0.050 nan 8.280 nan 0.000 0.505 106 A N 0.892 123.698 122.820 -0.023 0.000 1.986 106 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 106 A C 2.295 179.795 177.584 -0.139 0.000 1.171 106 A CA 2.880 54.839 52.037 -0.130 0.000 0.640 106 A CB -1.324 17.654 19.000 -0.036 0.000 0.811 106 A HN 0.521 nan 8.150 nan 0.000 0.451 107 K N 0.320 120.672 120.400 -0.080 0.000 1.985 107 K HA -0.124 4.196 4.320 -0.001 0.000 0.210 107 K C 1.993 178.543 176.600 -0.084 0.000 1.047 107 K CA 1.836 58.085 56.287 -0.062 0.000 0.932 107 K CB -0.832 31.651 32.500 -0.029 0.000 0.716 107 K HN 0.629 nan 8.250 nan 0.000 0.439 108 K N 0.227 120.568 120.400 -0.097 0.000 2.286 108 K HA 0.006 4.325 4.320 -0.001 0.000 0.203 108 K C 1.941 178.460 176.600 -0.134 0.000 1.045 108 K CA 1.307 57.536 56.287 -0.098 0.000 0.935 108 K CB -0.267 32.184 32.500 -0.081 0.000 0.737 108 K HN 0.346 nan 8.250 nan 0.000 0.460 109 L N -0.714 120.374 121.223 -0.224 0.000 2.558 109 L HA 0.100 4.439 4.340 -0.001 0.000 0.225 109 L C 1.028 177.863 176.870 -0.057 0.000 1.128 109 L CA 0.342 55.066 54.840 -0.192 0.000 0.868 109 L CB 0.149 41.896 42.059 -0.519 0.000 1.006 109 L HN 0.409 nan 8.230 nan 0.000 0.454 110 G N 0.302 109.062 108.800 -0.068 0.000 2.135 110 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.183 110 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.183 110 G C -0.034 174.847 174.900 -0.032 0.000 1.004 110 G CA -0.265 44.816 45.100 -0.033 0.000 0.677 110 G HN 0.042 nan 8.290 nan 0.000 0.512 111 V N 0.535 120.419 119.914 -0.051 0.000 2.546 111 V HA 0.479 4.598 4.120 -0.001 0.000 0.284 111 V C 0.411 176.488 176.094 -0.028 0.000 1.050 111 V CA -0.143 62.136 62.300 -0.034 0.000 0.981 111 V CB 1.788 33.587 31.823 -0.039 0.000 0.990 111 V HN 0.347 nan 8.190 nan 0.000 0.474 112 D N 2.922 123.311 120.400 -0.018 0.000 2.441 112 D HA 0.197 4.836 4.640 -0.001 0.000 0.221 112 D C 1.427 177.716 176.300 -0.018 0.000 1.156 112 D CA 0.269 54.258 54.000 -0.017 0.000 0.896 112 D CB 1.115 41.908 40.800 -0.013 0.000 1.028 112 D HN 0.753 nan 8.370 nan 0.000 0.509 113 T N 0.467 115.006 114.554 -0.025 0.000 2.674 113 T HA -0.215 4.135 4.350 -0.001 0.000 0.265 113 T C 1.395 176.079 174.700 -0.027 0.000 1.039 113 T CA 0.982 63.063 62.100 -0.032 0.000 1.150 113 T CB -0.194 68.651 68.868 -0.038 0.000 0.864 113 T HN 0.281 nan 8.240 nan 0.000 0.427 114 D N 2.137 122.523 120.400 -0.023 0.000 2.203 114 D HA -0.105 4.534 4.640 -0.001 0.000 0.199 114 D C 2.176 178.466 176.300 -0.016 0.000 0.997 114 D CA 1.877 55.865 54.000 -0.020 0.000 0.863 114 D CB -0.364 40.425 40.800 -0.017 0.000 0.928 114 D HN 0.696 nan 8.370 nan 0.000 0.458 115 S N -0.397 115.295 115.700 -0.013 0.000 2.614 115 S HA 0.138 4.607 4.470 -0.001 0.000 0.230 115 S C 0.580 175.178 174.600 -0.003 0.000 0.952 115 S CA -0.560 57.636 58.200 -0.008 0.000 0.949 115 S CB -0.084 63.112 63.200 -0.006 0.000 0.786 115 S HN 0.161 nan 8.310 nan 0.000 0.478 116 L N 2.096 123.315 121.223 -0.006 0.000 2.292 116 L HA 0.532 4.871 4.340 -0.001 0.000 0.284 116 L C -0.944 175.929 176.870 0.005 0.000 1.065 116 L CA -0.972 53.870 54.840 0.004 0.000 0.806 116 L CB 1.102 43.157 42.059 -0.006 0.000 1.175 116 L HN 0.270 nan 8.230 nan 0.000 0.431 117 L N 6.081 127.320 121.223 0.027 0.000 2.260 117 L HA 0.406 4.745 4.340 -0.001 0.000 0.289 117 L C -0.356 176.547 176.870 0.056 0.000 1.057 117 L CA -0.470 54.389 54.840 0.031 0.000 0.811 117 L CB 1.424 43.504 42.059 0.034 0.000 1.184 117 L HN 0.386 nan 8.230 nan 0.000 0.429 118 V N 2.306 122.235 119.914 0.025 0.000 2.769 118 V HA 0.619 4.739 4.120 -0.001 0.000 0.312 118 V C -0.108 176.016 176.094 0.050 0.000 1.058 118 V CA -0.456 61.861 62.300 0.028 0.000 0.952 118 V CB 2.108 33.891 31.823 -0.067 0.000 1.019 118 V HN 0.776 nan 8.190 nan 0.000 0.445 119 S N 1.989 117.745 115.700 0.092 0.000 2.543 119 S HA 0.484 4.954 4.470 -0.001 0.000 0.271 119 S C -1.184 173.480 174.600 0.108 0.000 1.148 119 S CA -0.593 57.656 58.200 0.081 0.000 0.914 119 S CB 1.744 64.995 63.200 0.085 0.000 1.096 119 S HN 0.752 nan 8.310 nan 0.000 0.471 120 Q N 3.378 123.225 119.800 0.078 0.000 2.849 120 Q HA 0.316 4.656 4.340 -0.001 0.000 0.289 120 Q C -2.409 173.667 176.000 0.126 0.000 1.012 120 Q CA -1.656 54.216 55.803 0.116 0.000 0.899 120 Q CB 1.004 29.746 28.738 0.007 0.000 1.235 120 Q HN 0.463 nan 8.270 nan 0.000 0.457 121 P HA -0.162 nan 4.420 nan 0.000 0.275 121 P C 0.004 177.368 177.300 0.107 0.000 1.255 121 P CA 0.535 63.694 63.100 0.098 0.000 0.843 121 P CB 0.685 32.440 31.700 0.092 0.000 0.948 122 D N -2.596 117.850 120.400 0.076 0.000 2.415 122 D HA 0.049 4.689 4.640 -0.001 0.000 0.269 122 D C 0.199 176.530 176.300 0.051 0.000 1.099 122 D CA 0.682 54.723 54.000 0.069 0.000 0.865 122 D CB 0.311 41.142 40.800 0.052 0.000 1.359 122 D HN 0.466 nan 8.370 nan 0.000 0.506 123 T N -2.587 111.993 114.554 0.045 0.000 2.900 123 T HA 0.514 4.864 4.350 -0.001 0.000 0.295 123 T C 1.155 175.877 174.700 0.036 0.000 1.044 123 T CA -0.590 61.530 62.100 0.033 0.000 0.995 123 T CB 2.114 70.998 68.868 0.027 0.000 1.072 123 T HN -0.104 nan 8.240 nan 0.000 0.473 124 G N 0.337 109.154 108.800 0.028 0.000 2.625 124 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.214 124 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.214 124 G C 0.886 175.804 174.900 0.031 0.000 1.132 124 G CA 0.373 45.491 45.100 0.030 0.000 0.782 124 G HN 0.857 nan 8.290 nan 0.000 0.538 125 E N -0.352 119.864 120.200 0.027 0.000 2.045 125 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 125 E C 2.305 178.923 176.600 0.030 0.000 0.968 125 E CA 0.503 56.917 56.400 0.024 0.000 0.813 125 E CB -0.258 29.453 29.700 0.018 0.000 0.780 125 E HN 0.454 nan 8.360 nan 0.000 0.455 126 Q N 1.218 121.037 119.800 0.031 0.000 2.096 126 Q HA -0.277 4.063 4.340 -0.001 0.000 0.208 126 Q C 2.183 178.208 176.000 0.041 0.000 0.993 126 Q CA 1.870 57.693 55.803 0.033 0.000 0.862 126 Q CB -0.227 28.533 28.738 0.035 0.000 0.915 126 Q HN 0.237 nan 8.270 nan 0.000 0.416 127 A N 1.100 123.950 122.820 0.051 0.000 1.859 127 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 127 A C 2.097 179.718 177.584 0.061 0.000 1.209 127 A CA 1.965 54.039 52.037 0.062 0.000 0.639 127 A CB -1.158 17.887 19.000 0.075 0.000 0.835 127 A HN 0.514 nan 8.150 nan 0.000 0.450 128 L N -0.821 120.440 121.223 0.064 0.000 2.187 128 L HA -0.199 4.140 4.340 -0.001 0.000 0.213 128 L C 2.620 179.516 176.870 0.044 0.000 1.100 128 L CA 1.242 56.122 54.840 0.068 0.000 0.765 128 L CB -0.641 41.454 42.059 0.060 0.000 0.904 128 L HN 0.414 nan 8.230 nan 0.000 0.437 129 E N 0.571 120.792 120.200 0.034 0.000 2.033 129 E HA -0.146 4.204 4.350 -0.001 0.000 0.189 129 E C 2.236 178.850 176.600 0.023 0.000 0.979 129 E CA 1.413 57.828 56.400 0.024 0.000 0.802 129 E CB -0.239 29.473 29.700 0.021 0.000 0.763 129 E HN 0.646 nan 8.360 nan 0.000 0.449 130 I N -1.285 119.302 120.570 0.028 0.000 2.530 130 I HA -0.099 4.070 4.170 -0.001 0.000 0.257 130 I C 2.030 178.160 176.117 0.022 0.000 1.179 130 I CA 1.623 62.938 61.300 0.026 0.000 1.440 130 I CB -0.218 37.801 38.000 0.033 0.000 1.087 130 I HN -0.121 nan 8.210 nan 0.000 0.440 131 A N 0.232 123.066 122.820 0.023 0.000 2.195 131 A HA -0.068 4.252 4.320 -0.001 0.000 0.210 131 A C 2.045 179.631 177.584 0.004 0.000 1.165 131 A CA 0.850 52.892 52.037 0.009 0.000 0.806 131 A CB -0.432 18.572 19.000 0.007 0.000 0.847 131 A HN 0.575 nan 8.150 nan 0.000 0.482 132 D N 0.398 120.806 120.400 0.012 0.000 2.216 132 D HA -0.079 4.561 4.640 -0.001 0.000 0.208 132 D C 1.917 178.218 176.300 0.002 0.000 0.960 132 D CA 1.488 55.492 54.000 0.007 0.000 0.861 132 D CB -0.025 40.781 40.800 0.009 0.000 0.985 132 D HN 0.578 nan 8.370 nan 0.000 0.493 133 M N -0.766 118.837 119.600 0.005 0.000 2.541 133 M HA 0.126 4.605 4.480 -0.001 0.000 0.252 133 M C 1.628 177.929 176.300 0.002 0.000 1.125 133 M CA 0.391 55.693 55.300 0.004 0.000 1.091 133 M CB 0.180 32.783 32.600 0.006 0.000 1.420 133 M HN -0.111 nan 8.290 nan 0.000 0.486 134 L N 0.426 121.650 121.223 0.002 0.000 2.341 134 L HA 0.161 4.501 4.340 -0.001 0.000 0.214 134 L C 1.956 178.823 176.870 -0.005 0.000 1.115 134 L CA 0.786 55.627 54.840 0.001 0.000 0.820 134 L CB 0.145 42.207 42.059 0.005 0.000 0.944 134 L HN 0.295 nan 8.230 nan 0.000 0.452 135 V N -1.246 118.662 119.914 -0.009 0.000 3.471 135 V HA 0.020 4.139 4.120 -0.001 0.000 0.258 135 V C 2.359 178.447 176.094 -0.010 0.000 1.192 135 V CA 0.650 62.941 62.300 -0.014 0.000 1.116 135 V CB -0.276 31.534 31.823 -0.022 0.000 0.792 135 V HN 0.434 nan 8.190 nan 0.000 0.459 136 R N 0.740 121.237 120.500 -0.006 0.000 2.148 136 R HA -0.046 4.293 4.340 -0.001 0.000 0.223 136 R C 2.331 178.629 176.300 -0.003 0.000 1.088 136 R CA 1.347 57.445 56.100 -0.004 0.000 0.985 136 R CB -0.345 29.953 30.300 -0.003 0.000 0.880 136 R HN 0.706 nan 8.270 nan 0.000 0.451 137 S N -0.177 115.521 115.700 -0.003 0.000 2.547 137 S HA -0.020 4.450 4.470 -0.001 0.000 0.235 137 S C 1.621 176.220 174.600 -0.003 0.000 0.980 137 S CA 0.619 58.818 58.200 -0.002 0.000 0.941 137 S CB -0.102 63.097 63.200 -0.001 0.000 0.763 137 S HN 0.501 nan 8.310 nan 0.000 0.532 138 G N 0.782 109.579 108.800 -0.005 0.000 2.200 138 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.267 138 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.267 138 G C 0.918 175.815 174.900 -0.006 0.000 0.993 138 G CA 0.455 45.551 45.100 -0.006 0.000 0.701 138 G HN 1.163 nan 8.290 nan 0.000 0.524 139 A N -0.611 122.206 122.820 -0.005 0.000 1.878 139 A HA 0.544 4.864 4.320 -0.001 0.000 0.213 139 A C 1.414 178.995 177.584 -0.005 0.000 1.192 139 A CA 0.964 52.998 52.037 -0.004 0.000 0.619 139 A CB 0.001 19.000 19.000 -0.002 0.000 0.837 139 A HN 0.485 nan 8.150 nan 0.000 0.446 140 L N 0.576 121.795 121.223 -0.007 0.000 2.452 140 L HA 0.221 4.560 4.340 -0.001 0.000 0.267 140 L C 0.170 177.032 176.870 -0.014 0.000 1.188 140 L CA 0.580 55.414 54.840 -0.010 0.000 0.821 140 L CB 0.358 42.409 42.059 -0.013 0.000 1.102 140 L HN 0.363 nan 8.230 nan 0.000 0.470 141 D N 0.504 120.894 120.400 -0.017 0.000 3.084 141 D HA 0.142 4.781 4.640 -0.001 0.000 0.294 141 D C -0.014 176.268 176.300 -0.030 0.000 1.165 141 D CA 0.082 54.070 54.000 -0.020 0.000 1.008 141 D CB 0.447 41.237 40.800 -0.015 0.000 1.266 141 D HN 0.312 nan 8.370 nan 0.000 0.449 142 I N 1.335 121.886 120.570 -0.032 0.000 2.339 142 I HA 0.423 4.592 4.170 -0.001 0.000 0.290 142 I C -1.430 174.650 176.117 -0.062 0.000 0.994 142 I CA -0.812 60.458 61.300 -0.049 0.000 1.191 142 I CB 1.063 39.040 38.000 -0.037 0.000 1.343 142 I HN -0.015 nan 8.210 nan 0.000 0.458 143 I N 7.977 128.482 120.570 -0.109 0.000 2.466 143 I HA 0.544 4.714 4.170 -0.001 0.000 0.289 143 I C -1.748 174.215 176.117 -0.256 0.000 1.026 143 I CA -0.750 60.466 61.300 -0.141 0.000 1.078 143 I CB 1.746 39.667 38.000 -0.130 0.000 1.249 143 I HN 0.417 nan 8.210 nan 0.000 0.429 144 V N 8.731 128.456 119.914 -0.314 0.000 2.444 144 V HA 0.510 4.629 4.120 -0.001 0.000 0.294 144 V C -0.801 174.938 176.094 -0.592 0.000 1.022 144 V CA -0.415 61.598 62.300 -0.478 0.000 0.850 144 V CB 1.670 33.195 31.823 -0.497 0.000 0.992 144 V HN 0.581 nan 8.190 nan 0.000 0.426 145 I N 6.458 126.731 120.570 -0.496 0.000 2.304 145 I HA 0.389 4.558 4.170 -0.001 0.000 0.291 145 I C 0.212 176.226 176.117 -0.171 0.000 1.018 145 I CA -0.008 61.135 61.300 -0.262 0.000 1.260 145 I CB 1.124 39.097 38.000 -0.046 0.000 1.390 145 I HN 0.532 nan 8.210 nan 0.000 0.475 146 D N 5.803 126.103 120.400 -0.166 0.000 2.365 146 D HA 0.289 4.928 4.640 -0.001 0.000 0.237 146 D C -0.774 175.566 176.300 0.067 0.000 1.190 146 D CA 0.292 54.271 54.000 -0.035 0.000 0.867 146 D CB 0.492 41.354 40.800 0.103 0.000 1.050 146 D HN 0.557 nan 8.370 nan 0.000 0.491 147 S N 2.100 117.850 115.700 0.083 0.000 3.542 147 S HA -0.107 4.362 4.470 -0.001 0.000 0.793 147 S C 0.988 175.636 174.600 0.080 0.000 0.495 147 S CA -0.248 57.998 58.200 0.078 0.000 1.474 147 S CB -1.108 62.123 63.200 0.051 0.000 0.927 147 S HN 0.360 nan 8.310 nan 0.000 1.064 148 V N 0.991 120.948 119.914 0.073 0.000 3.241 148 V HA -0.153 3.966 4.120 -0.001 0.000 0.269 148 V C 2.183 178.268 176.094 -0.015 0.000 1.151 148 V CA 2.234 64.533 62.300 -0.002 0.000 1.158 148 V CB -0.684 31.089 31.823 -0.083 0.000 0.764 148 V HN 0.999 nan 8.190 nan 0.000 0.508 149 A N 0.022 122.846 122.820 0.006 0.000 1.956 149 A HA 0.337 4.657 4.320 -0.001 0.000 0.212 149 A C 2.156 179.739 177.584 -0.002 0.000 1.188 149 A CA 0.911 52.946 52.037 -0.003 0.000 0.675 149 A CB -0.325 18.677 19.000 0.003 0.000 0.845 149 A HN 0.506 nan 8.150 nan 0.000 0.455 150 A N -0.678 122.145 122.820 0.004 0.000 2.261 150 A HA 0.375 4.695 4.320 -0.001 0.000 0.208 150 A C 0.355 177.937 177.584 -0.004 0.000 1.223 150 A CA 0.183 52.214 52.037 -0.010 0.000 0.833 150 A CB -0.570 18.416 19.000 -0.024 0.000 0.830 150 A HN 0.270 nan 8.150 nan 0.000 0.483 151 L N 1.279 122.505 121.223 0.006 0.000 2.536 151 L HA 0.170 4.509 4.340 -0.001 0.000 0.242 151 L C 0.332 177.204 176.870 0.004 0.000 1.280 151 L CA -0.094 54.753 54.840 0.012 0.000 1.221 151 L CB 0.055 42.124 42.059 0.016 0.000 1.449 151 L HN 0.264 nan 8.230 nan 0.000 0.405 152 V N 0.510 120.425 119.914 0.002 0.000 2.488 152 V HA 0.530 4.650 4.120 -0.001 0.000 0.277 152 V C -2.128 173.971 176.094 0.007 0.000 1.046 152 V CA -1.803 60.498 62.300 0.002 0.000 0.986 152 V CB 0.517 32.339 31.823 -0.001 0.000 0.989 152 V HN 0.312 nan 8.190 nan 0.000 0.475 153 P HA 0.224 nan 4.420 nan 0.000 0.273 153 P C 0.919 178.225 177.300 0.010 0.000 1.258 153 P CA -0.205 62.901 63.100 0.009 0.000 0.802 153 P CB 0.502 32.205 31.700 0.005 0.000 1.040 154 R N 0.471 120.978 120.500 0.011 0.000 2.088 154 R HA -0.066 4.274 4.340 -0.001 0.000 0.232 154 R C 0.715 177.020 176.300 0.009 0.000 1.136 154 R CA 1.377 57.484 56.100 0.011 0.000 0.926 154 R CB -1.039 29.267 30.300 0.011 0.000 0.837 154 R HN 0.532 nan 8.270 nan 0.000 0.429 155 A N 2.855 125.679 122.820 0.007 0.000 2.548 155 A HA -0.026 4.293 4.320 -0.001 0.000 0.247 155 A C 0.262 177.849 177.584 0.005 0.000 1.067 155 A CA 0.161 52.201 52.037 0.006 0.000 0.757 155 A CB -0.093 18.909 19.000 0.004 0.000 0.996 155 A HN 0.399 nan 8.150 nan 0.000 0.504 156 E N 2.572 122.776 120.200 0.005 0.000 2.284 156 E HA 0.768 5.117 4.350 -0.001 0.000 0.255 156 E C 0.262 176.863 176.600 0.003 0.000 1.052 156 E CA -0.752 55.651 56.400 0.005 0.000 0.904 156 E CB 1.018 30.722 29.700 0.007 0.000 1.217 156 E HN 0.985 nan 8.360 nan 0.000 0.438 157 I N -1.669 118.902 120.570 0.002 0.000 8.944 157 I HA -0.218 3.951 4.170 -0.001 0.000 0.128 157 I C -1.214 174.902 176.117 -0.002 0.000 1.865 157 I CA 1.105 62.405 61.300 -0.001 0.000 2.037 157 I CB -0.014 37.986 38.000 -0.000 0.000 3.926 157 I HN 0.953 nan 8.210 nan 0.000 0.169 158 E N 5.676 125.874 120.200 -0.004 0.000 2.121 158 E HA 0.579 4.928 4.350 -0.001 0.000 0.255 158 E C 0.458 177.054 176.600 -0.006 0.000 0.906 158 E CA 0.102 56.499 56.400 -0.006 0.000 0.745 158 E CB 0.979 30.675 29.700 -0.008 0.000 1.155 158 E HN 2.160 nan 8.360 nan 0.000 0.424 159 G N 1.611 110.407 108.800 -0.006 0.000 2.756 159 G HA2 0.091 4.050 3.960 -0.001 0.000 0.151 159 G HA3 0.091 4.050 3.960 -0.001 0.000 0.151 159 G C -0.283 174.615 174.900 -0.004 0.000 1.071 159 G CA -0.067 45.030 45.100 -0.006 0.000 0.881 159 G HN 0.950 nan 8.290 nan 0.000 0.517 160 E N -0.798 119.400 120.200 -0.003 0.000 3.287 160 E HA 0.550 4.899 4.350 -0.001 0.000 0.355 160 E C -0.820 175.779 176.600 -0.002 0.000 1.027 160 E CA -0.683 55.715 56.400 -0.002 0.000 0.840 160 E CB 0.938 30.638 29.700 -0.001 0.000 1.273 160 E HN 0.690 nan 8.360 nan 0.000 0.458 161 M N 2.699 122.298 119.600 -0.002 0.000 3.748 161 M HA 0.725 5.205 4.480 -0.001 0.000 0.354 161 M C -1.819 174.481 176.300 -0.001 0.000 1.543 161 M CA 0.603 55.903 55.300 -0.001 0.000 0.907 161 M CB 1.651 34.250 32.600 -0.001 0.000 2.192 161 M HN 0.667 nan 8.290 nan 0.000 0.508 162 G N 0.536 109.336 108.800 -0.001 0.000 2.384 162 G HA2 0.520 4.479 3.960 -0.001 0.000 0.300 162 G HA3 0.520 4.479 3.960 -0.001 0.000 0.300 162 G C -2.186 172.714 174.900 -0.001 0.000 1.582 162 G CA -0.049 45.050 45.100 -0.001 0.000 0.875 162 G HN 1.064 nan 8.290 nan 0.000 0.628 163 D N -0.475 119.924 120.400 -0.001 0.000 10.405 163 D HA 0.104 4.744 4.640 -0.001 0.000 0.309 163 D C 1.147 177.447 176.300 -0.001 0.000 2.986 163 D CA 2.378 56.377 54.000 -0.001 0.000 2.704 163 D CB -0.564 40.236 40.800 -0.001 0.000 1.147 163 D HN 2.076 nan 8.370 nan 0.000 0.881 164 S N -1.871 113.828 115.700 -0.001 0.000 2.916 164 S HA -0.218 4.251 4.470 -0.001 0.000 0.306 164 S C 0.525 175.123 174.600 -0.002 0.000 1.312 164 S CA 3.106 61.305 58.200 -0.002 0.000 1.131 164 S CB -2.457 60.742 63.200 -0.001 0.000 1.312 164 S HN 2.023 nan 8.310 nan 0.000 0.734 165 H N -2.820 116.249 119.070 -0.002 0.000 2.887 165 H HA 0.990 5.545 4.556 -0.001 0.000 0.290 165 H C 0.137 175.464 175.328 -0.002 0.000 1.429 165 H CA 0.128 56.175 56.048 -0.002 0.000 1.137 165 H CB 0.484 30.245 29.762 -0.002 0.000 1.824 165 H HN 1.506 nan 8.280 nan 0.000 0.520 166 V N -0.997 118.916 119.914 -0.003 0.000 5.994 166 V HA 0.704 4.824 4.120 -0.001 0.000 0.089 166 V C 1.808 177.900 176.094 -0.003 0.000 0.983 166 V CA 0.594 62.892 62.300 -0.003 0.000 1.023 166 V CB -0.586 31.235 31.823 -0.003 0.000 1.609 166 V HN 2.117 nan 8.190 nan 0.000 0.642 167 G N 0.913 109.711 108.800 -0.004 0.000 2.215 167 G HA2 0.489 4.449 3.960 -0.001 0.000 0.266 167 G HA3 0.489 4.449 3.960 -0.001 0.000 0.266 167 G C 0.329 175.227 174.900 -0.003 0.000 0.831 167 G CA 1.408 46.506 45.100 -0.004 0.000 1.010 167 G HN 1.872 nan 8.290 nan 0.000 0.346 168 L N 3.049 124.270 121.223 -0.004 0.000 2.467 168 L HA 0.332 4.671 4.340 -0.001 0.000 0.193 168 L C 2.365 179.232 176.870 -0.004 0.000 1.324 168 L CA 1.588 56.426 54.840 -0.003 0.000 2.976 168 L CB -1.724 40.334 42.059 -0.002 0.000 2.863 168 L HN 0.696 nan 8.230 nan 0.000 1.094 169 Q N 0.005 119.801 119.800 -0.006 0.000 2.473 169 Q HA -0.348 3.992 4.340 -0.001 0.000 0.238 169 Q C 1.406 177.399 176.000 -0.011 0.000 1.088 169 Q CA 2.143 57.939 55.803 -0.010 0.000 0.989 169 Q CB -1.175 27.553 28.738 -0.016 0.000 0.972 169 Q HN 1.218 nan 8.270 nan 0.000 0.543 170 A N 1.167 123.979 122.820 -0.013 0.000 2.701 170 A HA 0.307 4.627 4.320 -0.001 0.000 0.290 170 A C 0.911 178.496 177.584 0.002 0.000 1.534 170 A CA 1.547 53.580 52.037 -0.007 0.000 1.137 170 A CB -0.877 18.119 19.000 -0.007 0.000 1.032 170 A HN 0.566 nan 8.150 nan 0.000 0.580 171 R N 0.697 121.201 120.500 0.007 0.000 2.433 171 R HA 0.023 4.362 4.340 -0.001 0.000 0.029 171 R C 1.447 177.753 176.300 0.011 0.000 0.820 171 R CA 0.832 56.938 56.100 0.012 0.000 3.313 171 R CB -1.157 29.146 30.300 0.006 0.000 0.894 171 R HN 1.214 nan 8.270 nan 0.000 0.556 172 L N 1.624 122.848 121.223 0.002 0.000 2.043 172 L HA -0.050 4.290 4.340 -0.001 0.000 0.212 172 L C 2.352 179.218 176.870 -0.007 0.000 1.075 172 L CA 2.921 57.761 54.840 -0.000 0.000 0.752 172 L CB -0.363 41.695 42.059 -0.002 0.000 0.891 172 L HN 0.590 nan 8.230 nan 0.000 0.432 173 M N -1.142 118.450 119.600 -0.015 0.000 2.062 173 M HA -0.154 4.326 4.480 -0.001 0.000 0.259 173 M C 2.425 178.735 176.300 0.016 0.000 1.076 173 M CA 1.894 57.175 55.300 -0.032 0.000 1.122 173 M CB -1.586 30.985 32.600 -0.050 0.000 1.312 173 M HN 0.262 nan 8.290 nan 0.000 0.412 174 S N 0.642 116.381 115.700 0.064 0.000 2.393 174 S HA -0.227 4.242 4.470 -0.001 0.000 0.234 174 S C 1.851 176.500 174.600 0.083 0.000 1.064 174 S CA 1.404 59.685 58.200 0.135 0.000 1.088 174 S CB -0.367 62.884 63.200 0.084 0.000 0.939 174 S HN 0.426 nan 8.310 nan 0.000 0.448 175 Q N 1.153 120.970 119.800 0.029 0.000 1.856 175 Q HA -0.015 4.324 4.340 -0.001 0.000 0.228 175 Q C 2.700 178.681 176.000 -0.033 0.000 0.987 175 Q CA 1.575 57.380 55.803 0.004 0.000 0.873 175 Q CB -1.421 27.319 28.738 0.003 0.000 0.928 175 Q HN 0.512 nan 8.270 nan 0.000 0.425 176 A N 1.996 124.798 122.820 -0.030 0.000 1.894 176 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 176 A C 2.213 179.738 177.584 -0.100 0.000 1.237 176 A CA 2.106 54.121 52.037 -0.037 0.000 0.660 176 A CB -1.037 17.959 19.000 -0.007 0.000 0.835 176 A HN 0.351 nan 8.150 nan 0.000 0.461 177 L N -0.730 120.394 121.223 -0.165 0.000 1.976 177 L HA -0.265 4.074 4.340 -0.001 0.000 0.223 177 L C 2.688 179.179 176.870 -0.632 0.000 1.081 177 L CA 2.676 57.266 54.840 -0.417 0.000 0.784 177 L CB -1.573 40.178 42.059 -0.513 0.000 0.896 177 L HN 0.658 nan 8.230 nan 0.000 0.438 178 R N 0.606 120.777 120.500 -0.549 0.000 2.103 178 R HA -0.251 4.088 4.340 -0.001 0.000 0.234 178 R C 2.379 178.572 176.300 -0.178 0.000 1.132 178 R CA 2.326 58.233 56.100 -0.322 0.000 0.925 178 R CB -0.348 29.927 30.300 -0.041 0.000 0.842 178 R HN 0.234 nan 8.270 nan 0.000 0.430 179 K N -0.033 120.303 120.400 -0.107 0.000 2.286 179 K HA -0.203 4.116 4.320 -0.001 0.000 0.203 179 K C 2.036 178.598 176.600 -0.062 0.000 1.045 179 K CA 1.925 58.175 56.287 -0.060 0.000 0.935 179 K CB -0.059 32.419 32.500 -0.037 0.000 0.737 179 K HN 0.353 nan 8.250 nan 0.000 0.460 180 M N -0.743 118.801 119.600 -0.094 0.000 2.552 180 M HA -0.049 4.430 4.480 -0.001 0.000 0.264 180 M C 1.483 177.744 176.300 -0.065 0.000 1.159 180 M CA 0.950 56.214 55.300 -0.060 0.000 1.176 180 M CB 0.334 32.917 32.600 -0.028 0.000 1.327 180 M HN 0.012 nan 8.290 nan 0.000 0.481 181 T N 0.898 115.376 114.554 -0.126 0.000 2.720 181 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 181 T C 1.533 176.218 174.700 -0.025 0.000 1.037 181 T CA 1.520 63.574 62.100 -0.076 0.000 1.144 181 T CB -0.921 67.883 68.868 -0.107 0.000 0.864 181 T HN 0.665 nan 8.240 nan 0.000 0.444 182 G N 1.517 110.299 108.800 -0.029 0.000 2.844 182 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.211 182 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.211 182 G C 1.797 176.694 174.900 -0.003 0.000 1.368 182 G CA 1.349 46.446 45.100 -0.005 0.000 0.815 182 G HN 0.557 nan 8.290 nan 0.000 0.649 183 A N 0.446 123.261 122.820 -0.008 0.000 1.873 183 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 183 A C 2.483 180.064 177.584 -0.005 0.000 1.269 183 A CA 2.348 54.381 52.037 -0.006 0.000 0.671 183 A CB -1.036 17.959 19.000 -0.008 0.000 0.842 183 A HN 0.600 nan 8.150 nan 0.000 0.460 184 L N -1.378 119.840 121.223 -0.009 0.000 2.293 184 L HA -0.342 3.997 4.340 -0.001 0.000 0.230 184 L C 0.763 177.631 176.870 -0.004 0.000 1.118 184 L CA 2.123 56.958 54.840 -0.008 0.000 0.846 184 L CB -0.533 41.523 42.059 -0.005 0.000 0.923 184 L HN 0.599 nan 8.230 nan 0.000 0.452 185 N N -1.453 117.249 118.700 0.003 0.000 2.365 185 N HA 0.117 4.856 4.740 -0.001 0.000 0.257 185 N C 0.315 175.829 175.510 0.007 0.000 1.287 185 N CA 0.019 53.073 53.050 0.006 0.000 0.882 185 N CB 0.241 38.736 38.487 0.014 0.000 1.250 185 N HN 0.497 nan 8.380 nan 0.000 0.507 186 N N 0.062 118.764 118.700 0.004 0.000 2.409 186 N HA -0.063 4.677 4.740 -0.001 0.000 0.174 186 N C 1.630 177.141 175.510 0.002 0.000 1.037 186 N CA 0.582 53.635 53.050 0.005 0.000 0.898 186 N CB 0.316 38.806 38.487 0.004 0.000 1.010 186 N HN 0.122 nan 8.380 nan 0.000 0.445 187 S N 0.098 115.798 115.700 -0.001 0.000 2.470 187 S HA 0.140 4.610 4.470 -0.001 0.000 0.225 187 S C 1.557 176.155 174.600 -0.004 0.000 1.006 187 S CA 0.539 58.737 58.200 -0.003 0.000 0.934 187 S CB 0.055 63.252 63.200 -0.006 0.000 0.778 187 S HN 0.349 nan 8.310 nan 0.000 0.517 188 G N 0.986 109.785 108.800 -0.003 0.000 2.198 188 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.257 188 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.257 188 G C -0.024 174.871 174.900 -0.009 0.000 1.042 188 G CA 0.249 45.347 45.100 -0.003 0.000 0.791 188 G HN 0.587 nan 8.290 nan 0.000 0.502 189 T N 1.376 115.922 114.554 -0.013 0.000 2.891 189 T HA 0.470 4.820 4.350 -0.001 0.000 0.315 189 T C 0.660 175.342 174.700 -0.030 0.000 1.054 189 T CA 0.585 62.671 62.100 -0.022 0.000 0.958 189 T CB 1.154 70.007 68.868 -0.025 0.000 1.008 189 T HN 0.495 nan 8.240 nan 0.000 0.521 190 T N 2.807 117.343 114.554 -0.031 0.000 2.930 190 T HA 0.496 4.845 4.350 -0.001 0.000 0.306 190 T C 0.132 174.788 174.700 -0.073 0.000 1.045 190 T CA -0.483 61.596 62.100 -0.036 0.000 1.134 190 T CB 0.131 68.982 68.868 -0.028 0.000 0.961 190 T HN 0.659 nan 8.240 nan 0.000 0.545 191 A N 5.016 127.780 122.820 -0.092 0.000 2.355 191 A HA 0.805 5.124 4.320 -0.001 0.000 0.324 191 A C -0.677 176.767 177.584 -0.232 0.000 1.117 191 A CA -0.809 51.105 52.037 -0.205 0.000 0.785 191 A CB 0.951 19.800 19.000 -0.252 0.000 1.254 191 A HN 0.860 nan 8.150 nan 0.000 0.453 192 I N 1.092 121.445 120.570 -0.361 0.000 2.498 192 I HA 0.425 4.594 4.170 -0.001 0.000 0.290 192 I C -1.561 174.303 176.117 -0.421 0.000 1.032 192 I CA -0.237 60.904 61.300 -0.266 0.000 1.073 192 I CB 1.974 39.880 38.000 -0.156 0.000 1.251 192 I HN 0.544 nan 8.210 nan 0.000 0.426 193 F N 6.243 126.173 119.950 -0.033 0.000 2.477 193 F HA 0.471 4.998 4.527 0.000 0.000 0.335 193 F C -0.114 175.681 175.800 -0.007 0.000 1.130 193 F CA -0.661 57.320 58.000 -0.030 0.000 0.948 193 F CB 1.427 40.426 39.000 -0.002 0.000 1.154 193 F HN 0.131 nan 8.300 nan 0.000 0.439 194 I N 4.171 124.834 120.570 0.155 0.000 2.371 194 I HA 0.223 4.393 4.170 -0.001 0.000 0.290 194 I C 0.202 176.404 176.117 0.140 0.000 1.028 194 I CA -0.155 61.217 61.300 0.120 0.000 1.345 194 I CB 0.304 38.347 38.000 0.071 0.000 1.407 194 I HN 0.541 nan 8.210 nan 0.000 0.501 195 N N 5.341 124.131 118.700 0.149 0.000 2.577 195 N HA 0.669 5.408 4.740 -0.001 0.000 0.285 195 N C -1.665 173.930 175.510 0.142 0.000 1.309 195 N CA -0.470 52.655 53.050 0.125 0.000 0.798 195 N CB 2.361 40.929 38.487 0.136 0.000 1.463 195 N HN 0.676 nan 8.380 nan 0.000 0.518 196 Q N -1.005 118.862 119.800 0.110 0.000 2.736 196 Q HA 0.522 4.861 4.340 -0.001 0.000 0.273 196 Q C -0.684 175.367 176.000 0.085 0.000 0.948 196 Q CA -0.560 55.313 55.803 0.117 0.000 0.854 196 Q CB 0.146 28.939 28.738 0.092 0.000 1.569 196 Q HN 0.940 nan 8.270 nan 0.000 0.405 197 L N -2.542 118.739 121.223 0.097 0.000 0.586 197 L HA 0.280 4.619 4.340 -0.001 0.000 0.356 197 L C 0.591 177.497 176.870 0.060 0.000 0.958 197 L CA 1.998 56.879 54.840 0.068 0.000 1.223 197 L CB -2.547 39.538 42.059 0.044 0.000 0.019 197 L HN 2.703 nan 8.230 nan 0.000 0.091 198 R N -2.464 118.062 120.500 0.044 0.000 3.415 198 R HA 0.627 4.967 4.340 -0.001 0.000 0.308 198 R C 0.409 176.731 176.300 0.036 0.000 1.126 198 R CA 2.997 59.116 56.100 0.032 0.000 0.797 198 R CB -2.831 27.481 30.300 0.020 0.000 1.462 198 R HN 3.712 nan 8.270 nan 0.000 0.454 199 E N -1.388 118.836 120.200 0.041 0.000 1.143 199 E HA 0.746 5.095 4.350 -0.001 0.000 0.176 199 E C 0.099 176.719 176.600 0.034 0.000 2.245 199 E CA 0.045 56.468 56.400 0.039 0.000 1.310 199 E CB -0.248 29.483 29.700 0.052 0.000 1.085 199 E HN 1.141 nan 8.360 nan 0.000 0.779 200 K N -2.168 118.251 120.400 0.033 0.000 2.010 200 K HA 0.339 4.658 4.320 -0.001 0.000 0.073 200 K C 0.197 176.808 176.600 0.019 0.000 1.320 200 K CA 0.919 57.219 56.287 0.022 0.000 0.420 200 K CB -0.899 31.608 32.500 0.012 0.000 3.355 200 K HN 1.863 nan 8.250 nan 0.000 0.667 201 I N -1.859 118.727 120.570 0.026 0.000 4.286 201 I HA 0.302 4.472 4.170 -0.001 0.000 0.392 201 I C 0.167 176.297 176.117 0.023 0.000 0.701 201 I CA 0.349 61.661 61.300 0.020 0.000 1.361 201 I CB 0.521 38.529 38.000 0.012 0.000 3.324 201 I HN 0.221 nan 8.210 nan 0.000 0.963 202 G N -0.264 108.552 108.800 0.028 0.000 2.498 202 G HA2 0.662 4.621 3.960 -0.001 0.000 0.301 202 G HA3 0.662 4.621 3.960 -0.001 0.000 0.301 202 G C -1.231 173.683 174.900 0.023 0.000 1.577 202 G CA 0.164 45.279 45.100 0.024 0.000 0.868 202 G HN 1.220 nan 8.290 nan 0.000 0.599 203 V N 3.187 123.111 119.914 0.016 0.000 2.356 203 V HA 0.501 4.620 4.120 -0.001 0.000 0.258 203 V C 0.491 176.584 176.094 -0.002 0.000 1.065 203 V CA 0.189 62.493 62.300 0.007 0.000 0.935 203 V CB 0.105 31.919 31.823 -0.015 0.000 1.061 203 V HN 0.643 nan 8.190 nan 0.000 0.484 204 M N 4.942 124.544 119.600 0.002 0.000 2.591 204 M HA 0.915 5.395 4.480 -0.001 0.000 0.306 204 M C -0.258 176.042 176.300 -0.000 0.000 1.190 204 M CA -0.335 54.964 55.300 -0.001 0.000 0.889 204 M CB 2.336 34.937 32.600 0.002 0.000 1.728 204 M HN 0.581 nan 8.290 nan 0.000 0.458 205 F N -0.541 119.407 119.950 -0.003 0.000 4.048 205 F HA 0.500 5.026 4.527 -0.001 0.000 0.280 205 F C -0.541 175.257 175.800 -0.004 0.000 0.751 205 F CA -0.935 57.064 58.000 -0.002 0.000 0.775 205 F CB -0.288 38.711 39.000 -0.002 0.000 2.445 205 F HN 0.672 nan 8.300 nan 0.000 0.352 206 G N 1.005 109.802 108.800 -0.005 0.000 2.356 206 G HA2 0.627 4.586 3.960 -0.001 0.000 0.312 206 G HA3 0.627 4.586 3.960 -0.001 0.000 0.312 206 G C 0.099 174.993 174.900 -0.009 0.000 1.096 206 G CA 0.748 45.844 45.100 -0.006 0.000 0.950 206 G HN 2.241 nan 8.290 nan 0.000 0.428 207 S N 2.404 118.098 115.700 -0.009 0.000 3.766 207 S HA -0.144 4.325 4.470 -0.001 0.000 0.416 207 S C -0.852 173.739 174.600 -0.016 0.000 0.902 207 S CA 0.252 58.445 58.200 -0.012 0.000 1.283 207 S CB -1.412 61.781 63.200 -0.012 0.000 0.891 207 S HN 0.751 nan 8.310 nan 0.000 0.556 208 P HA -0.192 nan 4.420 nan 0.000 0.249 208 P C 1.010 178.292 177.300 -0.029 0.000 1.431 208 P CA 0.652 63.742 63.100 -0.018 0.000 1.227 208 P CB 0.176 31.868 31.700 -0.014 0.000 0.539 209 E N -0.867 119.314 120.200 -0.031 0.000 2.651 209 E HA -0.176 4.173 4.350 -0.001 0.000 0.272 209 E C 0.741 177.302 176.600 -0.066 0.000 1.382 209 E CA 1.135 57.507 56.400 -0.048 0.000 1.231 209 E CB -0.306 29.370 29.700 -0.040 0.000 0.989 209 E HN 0.482 nan 8.360 nan 0.000 0.504 210 T N -1.340 113.157 114.554 -0.095 0.000 1.373 210 T HA -0.292 4.057 4.350 -0.001 0.000 0.770 210 T C -0.150 174.481 174.700 -0.115 0.000 0.997 210 T CA 2.506 64.537 62.100 -0.115 0.000 4.056 210 T CB -1.364 67.462 68.868 -0.070 0.000 2.302 210 T HN 1.104 nan 8.240 nan 0.000 0.397 211 T N -3.885 110.613 114.554 -0.094 0.000 2.649 211 T HA 0.453 4.802 4.350 -0.001 0.000 0.287 211 T C 1.304 175.969 174.700 -0.059 0.000 1.933 211 T CA 0.633 62.685 62.100 -0.079 0.000 0.943 211 T CB 0.033 68.840 68.868 -0.102 0.000 2.078 211 T HN 1.699 nan 8.240 nan 0.000 0.455 212 T N -0.560 113.964 114.554 -0.050 0.000 2.616 212 T HA -0.150 4.200 4.350 -0.001 0.000 0.261 212 T C 1.905 176.581 174.700 -0.042 0.000 1.105 212 T CA 2.598 64.675 62.100 -0.038 0.000 1.159 212 T CB -1.396 67.453 68.868 -0.032 0.000 0.856 212 T HN 1.573 nan 8.240 nan 0.000 0.449 213 G N -0.125 108.640 108.800 -0.057 0.000 2.945 213 G HA2 0.511 4.470 3.960 -0.001 0.000 0.225 213 G HA3 0.511 4.470 3.960 -0.001 0.000 0.225 213 G C 1.172 176.031 174.900 -0.068 0.000 1.046 213 G CA 0.554 45.617 45.100 -0.062 0.000 0.842 213 G HN 0.825 nan 8.290 nan 0.000 0.543 214 G N 1.908 110.658 108.800 -0.083 0.000 4.097 214 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.300 214 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.300 214 G C 1.344 176.211 174.900 -0.055 0.000 0.851 214 G CA 1.653 46.694 45.100 -0.098 0.000 0.716 214 G HN 0.506 nan 8.290 nan 0.000 1.485 215 K N -0.823 119.559 120.400 -0.030 0.000 2.382 215 K HA -0.431 3.889 4.320 -0.001 0.000 0.225 215 K C 2.637 179.326 176.600 0.148 0.000 0.701 215 K CA 2.760 59.094 56.287 0.080 0.000 1.137 215 K CB -1.437 31.122 32.500 0.097 0.000 0.818 215 K HN 0.757 nan 8.250 nan 0.000 0.706 216 A N 0.846 123.737 122.820 0.118 0.000 1.873 216 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 216 A C 2.158 179.849 177.584 0.179 0.000 1.269 216 A CA 2.583 54.709 52.037 0.148 0.000 0.671 216 A CB -0.965 18.154 19.000 0.198 0.000 0.842 216 A HN 0.448 nan 8.150 nan 0.000 0.460 217 L N -0.224 121.056 121.223 0.096 0.000 2.081 217 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 217 L C 2.281 179.160 176.870 0.015 0.000 1.080 217 L CA 2.735 57.596 54.840 0.035 0.000 0.754 217 L CB -0.564 41.404 42.059 -0.152 0.000 0.893 217 L HN 0.449 nan 8.230 nan 0.000 0.433 218 K N -1.198 119.159 120.400 -0.072 0.000 2.442 218 K HA -0.158 4.162 4.320 -0.001 0.000 0.198 218 K C 1.542 177.939 176.600 -0.339 0.000 1.044 218 K CA 1.364 57.521 56.287 -0.217 0.000 0.948 218 K CB -0.175 32.136 32.500 -0.315 0.000 0.762 218 K HN 0.420 nan 8.250 nan 0.000 0.472 219 F N -1.582 118.294 119.950 -0.124 0.000 2.680 219 F HA 0.124 4.649 4.527 -0.002 0.000 0.290 219 F C 1.429 177.100 175.800 -0.215 0.000 1.114 219 F CA -0.068 57.807 58.000 -0.208 0.000 1.333 219 F CB -0.002 38.799 39.000 -0.332 0.000 1.091 219 F HN -0.118 nan 8.300 nan 0.000 0.606 220 Y N 0.595 120.989 120.300 0.158 0.000 2.314 220 Y HA 0.324 4.873 4.550 -0.002 0.000 0.294 220 Y C 1.730 177.679 175.900 0.083 0.000 1.119 220 Y CA -0.101 58.061 58.100 0.103 0.000 1.179 220 Y CB -1.049 37.457 38.460 0.077 0.000 1.025 220 Y HN -0.145 nan 8.280 nan 0.000 0.541 221 A N 0.070 123.019 122.820 0.215 0.000 2.584 221 A HA 0.062 4.381 4.320 -0.001 0.000 0.239 221 A C 1.311 178.958 177.584 0.105 0.000 1.043 221 A CA 0.867 52.995 52.037 0.151 0.000 0.756 221 A CB -0.032 19.032 19.000 0.106 0.000 0.963 221 A HN 0.363 nan 8.150 nan 0.000 0.511 222 S N 0.382 116.138 115.700 0.094 0.000 2.517 222 S HA 0.295 4.764 4.470 -0.001 0.000 0.214 222 S C 0.202 174.821 174.600 0.032 0.000 0.991 222 S CA 0.377 58.614 58.200 0.062 0.000 0.906 222 S CB 0.054 63.292 63.200 0.063 0.000 0.789 222 S HN 0.602 nan 8.310 nan 0.000 0.513 223 V N 1.207 121.145 119.914 0.039 0.000 3.048 223 V HA 0.506 4.625 4.120 -0.001 0.000 0.303 223 V C -1.120 175.000 176.094 0.043 0.000 1.214 223 V CA -0.934 61.378 62.300 0.019 0.000 0.984 223 V CB 2.404 34.237 31.823 0.016 0.000 1.054 223 V HN 0.092 nan 8.190 nan 0.000 0.430 224 R N 2.921 123.440 120.500 0.031 0.000 2.533 224 R HA 0.723 5.063 4.340 -0.001 0.000 0.288 224 R C -2.018 174.297 176.300 0.024 0.000 1.039 224 R CA -0.718 55.431 56.100 0.080 0.000 0.909 224 R CB 2.044 32.419 30.300 0.126 0.000 1.195 224 R HN 0.438 nan 8.270 nan 0.000 0.438 225 L N 2.303 123.515 121.223 -0.018 0.000 2.305 225 L HA 0.291 4.630 4.340 -0.001 0.000 0.284 225 L C -0.174 176.477 176.870 -0.365 0.000 1.013 225 L CA -0.274 54.496 54.840 -0.117 0.000 0.819 225 L CB 1.560 43.591 42.059 -0.047 0.000 1.227 225 L HN 0.502 nan 8.230 nan 0.000 0.417 226 D N 3.443 123.591 120.400 -0.421 0.000 2.500 226 D HA 0.126 4.766 4.640 -0.001 0.000 0.219 226 D C -0.804 175.302 176.300 -0.325 0.000 1.137 226 D CA -0.207 53.403 54.000 -0.650 0.000 0.946 226 D CB 0.869 41.423 40.800 -0.409 0.000 1.022 226 D HN 0.184 nan 8.370 nan 0.000 0.518 227 V N 5.597 125.344 119.914 -0.280 0.000 2.338 227 V HA 0.271 4.390 4.120 -0.001 0.000 0.255 227 V C 0.693 176.723 176.094 -0.108 0.000 1.082 227 V CA -0.265 61.951 62.300 -0.139 0.000 0.951 227 V CB 0.126 31.913 31.823 -0.061 0.000 1.102 227 V HN 0.271 nan 8.190 nan 0.000 0.489 228 R N 3.641 124.079 120.500 -0.104 0.000 2.599 228 R HA 0.540 4.879 4.340 -0.001 0.000 0.295 228 R C -0.137 176.119 176.300 -0.074 0.000 0.963 228 R CA -0.948 55.111 56.100 -0.069 0.000 0.883 228 R CB 2.346 32.614 30.300 -0.053 0.000 1.171 228 R HN 0.539 nan 8.270 nan 0.000 0.450 229 R N 2.402 122.874 120.500 -0.047 0.000 2.489 229 R HA 0.075 4.414 4.340 -0.001 0.000 0.287 229 R C 0.748 177.021 176.300 -0.045 0.000 1.053 229 R CA 0.282 56.354 56.100 -0.046 0.000 1.036 229 R CB 0.565 30.857 30.300 -0.013 0.000 0.966 229 R HN 0.690 nan 8.270 nan 0.000 0.432 230 I N 1.751 122.285 120.570 -0.059 0.000 3.300 230 I HA 0.185 4.355 4.170 -0.001 0.000 0.279 230 I C 0.022 176.122 176.117 -0.028 0.000 1.172 230 I CA 0.693 61.965 61.300 -0.047 0.000 1.431 230 I CB 0.489 38.451 38.000 -0.063 0.000 1.240 230 I HN 0.703 nan 8.210 nan 0.000 0.453 231 E N -0.053 120.129 120.200 -0.029 0.000 2.392 231 E HA 0.482 4.831 4.350 -0.001 0.000 0.279 231 E C -0.842 175.755 176.600 -0.006 0.000 0.964 231 E CA -0.573 55.820 56.400 -0.012 0.000 0.777 231 E CB 1.025 30.718 29.700 -0.011 0.000 1.249 231 E HN 0.115 nan 8.360 nan 0.000 0.449 232 T N 3.462 118.024 114.554 0.015 0.000 2.782 232 T HA 0.276 4.625 4.350 -0.001 0.000 0.298 232 T C 0.367 175.081 174.700 0.024 0.000 0.944 232 T CA -0.519 61.601 62.100 0.034 0.000 1.001 232 T CB -0.397 68.515 68.868 0.073 0.000 0.932 232 T HN 0.444 nan 8.240 nan 0.000 0.524 233 L N 3.768 124.982 121.223 -0.014 0.000 2.825 233 L HA 0.057 4.396 4.340 -0.001 0.000 0.278 233 L C 1.239 178.124 176.870 0.025 0.000 1.125 233 L CA 0.597 55.428 54.840 -0.015 0.000 1.023 233 L CB -1.810 40.210 42.059 -0.065 0.000 1.377 233 L HN 0.745 nan 8.230 nan 0.000 0.471 234 K N 1.987 122.409 120.400 0.037 0.000 2.230 234 K HA 0.431 4.750 4.320 -0.001 0.000 0.253 234 K C 0.590 177.220 176.600 0.049 0.000 1.008 234 K CA 0.399 56.717 56.287 0.051 0.000 0.910 234 K CB -0.041 32.483 32.500 0.041 0.000 0.994 234 K HN 0.743 nan 8.250 nan 0.000 0.495 235 D N -0.585 119.849 120.400 0.057 0.000 2.940 235 D HA 0.478 5.118 4.640 -0.001 0.000 0.366 235 D C 1.226 177.552 176.300 0.042 0.000 1.446 235 D CA 0.915 54.946 54.000 0.051 0.000 0.780 235 D CB -0.515 40.328 40.800 0.071 0.000 1.206 235 D HN 1.624 nan 8.370 nan 0.000 0.454 236 G N -0.185 108.636 108.800 0.035 0.000 4.825 236 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.224 236 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.224 236 G C 1.645 176.563 174.900 0.030 0.000 1.356 236 G CA 1.581 46.699 45.100 0.029 0.000 0.966 236 G HN 1.277 nan 8.290 nan 0.000 0.690 237 T N 0.850 115.424 114.554 0.034 0.000 5.766 237 T HA 0.260 4.610 4.350 -0.001 0.000 0.333 237 T C 2.024 176.748 174.700 0.039 0.000 0.879 237 T CA 2.515 64.634 62.100 0.032 0.000 1.262 237 T CB -0.430 68.458 68.868 0.033 0.000 1.367 237 T HN 0.671 nan 8.240 nan 0.000 0.321 238 D N 0.693 121.120 120.400 0.044 0.000 2.154 238 D HA 0.432 5.071 4.640 -0.001 0.000 0.211 238 D C 0.291 176.647 176.300 0.094 0.000 0.977 238 D CA 0.659 54.690 54.000 0.052 0.000 0.869 238 D CB -0.194 40.622 40.800 0.027 0.000 1.022 238 D HN 0.689 nan 8.370 nan 0.000 0.461 239 A N -0.644 122.265 122.820 0.149 0.000 2.590 239 A HA 0.451 4.770 4.320 -0.001 0.000 0.309 239 A C 0.404 178.205 177.584 0.361 0.000 1.039 239 A CA -0.342 51.838 52.037 0.238 0.000 0.824 239 A CB 0.569 19.754 19.000 0.310 0.000 1.247 239 A HN 0.412 nan 8.150 nan 0.000 0.394 240 V N 0.215 120.222 119.914 0.155 0.000 2.535 240 V HA 0.577 4.696 4.120 -0.001 0.000 0.246 240 V C 1.015 176.946 176.094 -0.271 0.000 1.045 240 V CA 1.911 64.258 62.300 0.078 0.000 1.058 240 V CB -0.601 31.232 31.823 0.018 0.000 0.689 240 V HN 2.104 nan 8.190 nan 0.000 0.461 241 G N -0.530 107.969 108.800 -0.502 0.000 2.694 241 G HA2 0.446 4.405 3.960 -0.001 0.000 0.246 241 G HA3 0.446 4.405 3.960 -0.001 0.000 0.246 241 G C -1.787 172.798 174.900 -0.524 0.000 1.205 241 G CA -0.606 43.984 45.100 -0.849 0.000 0.891 241 G HN 0.336 nan 8.290 nan 0.000 0.515 242 N N -0.067 118.459 118.700 -0.290 0.000 2.264 242 N HA 0.416 5.155 4.740 -0.001 0.000 0.288 242 N C -1.124 174.339 175.510 -0.078 0.000 1.094 242 N CA -0.702 52.271 53.050 -0.128 0.000 0.817 242 N CB 3.224 41.666 38.487 -0.074 0.000 1.604 242 N HN 0.563 nan 8.380 nan 0.000 0.473 243 R N 0.633 121.090 120.500 -0.072 0.000 2.404 243 R HA 0.415 4.755 4.340 -0.001 0.000 0.291 243 R C -0.951 175.253 176.300 -0.160 0.000 1.025 243 R CA 0.126 56.167 56.100 -0.098 0.000 0.991 243 R CB 0.882 31.133 30.300 -0.082 0.000 1.053 243 R HN 0.420 nan 8.270 nan 0.000 0.479 244 T N 3.983 118.344 114.554 -0.321 0.000 2.841 244 T HA 0.371 4.720 4.350 -0.001 0.000 0.283 244 T C -0.890 173.484 174.700 -0.543 0.000 1.000 244 T CA -0.701 61.143 62.100 -0.426 0.000 0.977 244 T CB 1.300 69.866 68.868 -0.503 0.000 0.979 244 T HN 0.568 nan 8.240 nan 0.000 0.446 245 R N 1.898 122.200 120.500 -0.330 0.000 2.514 245 R HA 0.720 5.060 4.340 -0.001 0.000 0.301 245 R C -1.717 174.458 176.300 -0.209 0.000 0.962 245 R CA -0.567 55.380 56.100 -0.255 0.000 0.882 245 R CB 0.987 31.200 30.300 -0.146 0.000 1.143 245 R HN 0.444 nan 8.270 nan 0.000 0.452 246 V N 4.902 124.721 119.914 -0.158 0.000 2.409 246 V HA 0.269 4.389 4.120 -0.001 0.000 0.290 246 V C -0.463 175.601 176.094 -0.049 0.000 1.017 246 V CA -0.734 61.513 62.300 -0.089 0.000 0.841 246 V CB 1.509 33.322 31.823 -0.017 0.000 1.003 246 V HN 0.723 nan 8.190 nan 0.000 0.426 247 K N 4.233 124.599 120.400 -0.058 0.000 2.290 247 K HA 0.349 4.668 4.320 -0.001 0.000 0.250 247 K C -0.075 176.514 176.600 -0.018 0.000 1.092 247 K CA -0.412 55.867 56.287 -0.014 0.000 1.006 247 K CB 1.343 33.849 32.500 0.009 0.000 1.549 247 K HN 0.539 nan 8.250 nan 0.000 0.436 248 V N 6.770 126.674 119.914 -0.017 0.000 2.358 248 V HA -0.070 4.049 4.120 -0.001 0.000 0.234 248 V C 1.147 177.190 176.094 -0.085 0.000 1.239 248 V CA 0.491 62.766 62.300 -0.042 0.000 1.343 248 V CB -0.441 31.362 31.823 -0.034 0.000 1.377 248 V HN 0.602 nan 8.190 nan 0.000 0.487 249 V N 2.656 122.539 119.914 -0.052 0.000 3.186 249 V HA 0.124 4.244 4.120 -0.001 0.000 0.270 249 V C 0.908 176.849 176.094 -0.256 0.000 1.149 249 V CA 1.398 63.649 62.300 -0.082 0.000 1.160 249 V CB -0.936 30.943 31.823 0.094 0.000 0.758 249 V HN 0.806 nan 8.190 nan 0.000 0.516 250 K N 1.401 121.680 120.400 -0.202 0.000 2.695 250 K HA 0.339 4.659 4.320 -0.001 0.000 0.255 250 K C -1.460 175.052 176.600 -0.147 0.000 1.016 250 K CA -0.377 55.789 56.287 -0.201 0.000 0.928 250 K CB 0.973 33.409 32.500 -0.107 0.000 1.235 250 K HN 0.262 nan 8.250 nan 0.000 0.467 251 N N 4.212 122.807 118.700 -0.175 0.000 2.531 251 N HA 0.205 4.945 4.740 -0.001 0.000 0.268 251 N C -0.299 175.172 175.510 -0.066 0.000 1.023 251 N CA -0.397 52.594 53.050 -0.099 0.000 0.896 251 N CB 1.372 39.798 38.487 -0.101 0.000 1.233 251 N HN 0.530 nan 8.380 nan 0.000 0.512 252 K N 1.775 122.158 120.400 -0.028 0.000 2.393 252 K HA 0.080 4.399 4.320 -0.001 0.000 0.193 252 K C 1.068 177.672 176.600 0.007 0.000 1.026 252 K CA 0.286 56.571 56.287 -0.003 0.000 1.064 252 K CB 0.505 33.017 32.500 0.019 0.000 0.833 252 K HN 0.306 nan 8.250 nan 0.000 0.521 253 V N 0.813 120.728 119.914 0.001 0.000 3.542 253 V HA 0.061 4.181 4.120 -0.001 0.000 0.296 253 V C 0.000 176.096 176.094 0.004 0.000 1.364 253 V CA 0.674 62.978 62.300 0.007 0.000 1.118 253 V CB -0.411 31.416 31.823 0.007 0.000 0.972 253 V HN 0.442 nan 8.190 nan 0.000 0.430 254 S N -0.861 114.838 115.700 -0.002 0.000 2.714 254 S HA 0.292 4.762 4.470 -0.001 0.000 0.282 254 S C -3.263 171.332 174.600 -0.008 0.000 1.209 254 S CA -0.506 57.694 58.200 0.001 0.000 1.165 254 S CB 0.839 64.041 63.200 0.003 0.000 1.267 254 S HN 0.101 nan 8.310 nan 0.000 0.447 255 P HA 0.479 nan 4.420 nan 0.000 0.285 255 P C -2.615 174.663 177.300 -0.037 0.000 1.259 255 P CA -1.191 61.909 63.100 0.000 0.000 0.794 255 P CB 1.099 32.818 31.700 0.032 0.000 0.940 256 P HA 0.230 nan 4.420 nan 0.000 0.317 256 P C 0.045 177.254 177.300 -0.151 0.000 1.307 256 P CA -0.390 62.540 63.100 -0.283 0.000 0.749 256 P CB 0.506 31.828 31.700 -0.630 0.000 1.377 257 F N -5.161 114.796 119.950 0.012 0.000 2.825 257 F HA -0.228 4.297 4.527 -0.002 0.000 0.358 257 F C 0.854 176.659 175.800 0.007 0.000 0.639 257 F CA 0.992 58.997 58.000 0.008 0.000 1.153 257 F CB -2.422 36.583 39.000 0.008 0.000 1.610 257 F HN 0.225 nan 8.300 nan 0.000 0.305 258 K N 1.012 121.490 120.400 0.129 0.000 2.136 258 K HA 0.550 4.869 4.320 -0.001 0.000 0.237 258 K C 0.369 177.009 176.600 0.067 0.000 1.048 258 K CA 0.015 56.356 56.287 0.090 0.000 0.880 258 K CB 0.334 32.871 32.500 0.062 0.000 1.105 258 K HN 0.474 nan 8.250 nan 0.000 0.507 259 Q N -1.453 118.378 119.800 0.051 0.000 2.527 259 Q HA 0.750 5.089 4.340 -0.001 0.000 0.280 259 Q C -1.827 174.190 176.000 0.029 0.000 0.977 259 Q CA -1.242 54.580 55.803 0.032 0.000 0.837 259 Q CB 1.658 30.407 28.738 0.019 0.000 1.454 259 Q HN 0.470 nan 8.270 nan 0.000 0.387 260 A N 1.072 123.903 122.820 0.019 0.000 2.515 260 A HA 0.824 5.143 4.320 -0.001 0.000 0.296 260 A C -1.342 176.206 177.584 -0.060 0.000 1.094 260 A CA -0.615 51.441 52.037 0.032 0.000 0.718 260 A CB 2.094 21.161 19.000 0.112 0.000 1.307 260 A HN 0.739 nan 8.150 nan 0.000 0.408 261 E N -0.674 119.487 120.200 -0.066 0.000 2.378 261 E HA 0.807 5.156 4.350 -0.001 0.000 0.265 261 E C -1.485 175.042 176.600 -0.121 0.000 0.932 261 E CA -0.501 55.745 56.400 -0.257 0.000 0.795 261 E CB 2.472 32.079 29.700 -0.155 0.000 1.296 261 E HN 0.780 nan 8.360 nan 0.000 0.438 262 F N -1.905 118.029 119.950 -0.028 0.000 2.952 262 F HA 0.391 4.918 4.527 -0.001 0.000 0.329 262 F C -1.886 173.893 175.800 -0.035 0.000 1.137 262 F CA -1.305 56.673 58.000 -0.037 0.000 0.889 262 F CB 0.340 39.315 39.000 -0.042 0.000 1.335 262 F HN 0.150 nan 8.300 nan 0.000 0.449 263 D N 1.279 121.868 120.400 0.316 0.000 2.268 263 D HA 0.721 5.360 4.640 -0.001 0.000 0.249 263 D C -0.558 175.879 176.300 0.229 0.000 1.008 263 D CA -0.113 53.993 54.000 0.176 0.000 0.939 263 D CB 2.251 43.082 40.800 0.052 0.000 1.170 263 D HN 0.646 nan 8.370 nan 0.000 0.468 264 I N 1.669 122.306 120.570 0.113 0.000 2.468 264 I HA 0.136 4.306 4.170 -0.001 0.000 0.284 264 I C -0.838 175.252 176.117 -0.045 0.000 1.038 264 I CA -0.809 60.550 61.300 0.098 0.000 1.083 264 I CB 1.333 39.424 38.000 0.151 0.000 1.223 264 I HN 0.007 nan 8.210 nan 0.000 0.443 265 L N 5.930 127.140 121.223 -0.023 0.000 2.331 265 L HA 0.261 4.601 4.340 -0.001 0.000 0.278 265 L C -0.210 176.653 176.870 -0.011 0.000 1.106 265 L CA -0.451 54.336 54.840 -0.088 0.000 0.824 265 L CB -0.027 42.026 42.059 -0.009 0.000 1.142 265 L HN 0.417 nan 8.230 nan 0.000 0.443 266 Y N 1.770 122.122 120.300 0.088 0.000 2.846 266 Y HA 0.161 4.710 4.550 -0.002 0.000 0.352 266 Y C 1.488 177.455 175.900 0.112 0.000 1.298 266 Y CA 0.932 59.082 58.100 0.082 0.000 1.634 266 Y CB -0.814 37.673 38.460 0.046 0.000 1.214 266 Y HN 0.832 nan 8.280 nan 0.000 0.529 267 G N 3.693 112.694 108.800 0.335 0.000 2.402 267 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.241 267 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.241 267 G C 0.142 175.169 174.900 0.212 0.000 0.871 267 G CA 0.803 46.106 45.100 0.340 0.000 1.232 267 G HN 0.883 nan 8.290 nan 0.000 0.369 268 Q N -0.441 119.456 119.800 0.161 0.000 1.756 268 Q HA 0.276 4.615 4.340 -0.001 0.000 0.136 268 Q C 1.182 177.189 176.000 0.012 0.000 0.680 268 Q CA 1.260 57.095 55.803 0.054 0.000 0.591 268 Q CB -0.594 28.183 28.738 0.065 0.000 1.010 268 Q HN 2.738 nan 8.270 nan 0.000 0.346 269 G N 1.039 109.871 108.800 0.053 0.000 2.582 269 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.222 269 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.222 269 G C -0.613 174.373 174.900 0.144 0.000 1.311 269 G CA -0.373 44.777 45.100 0.083 0.000 0.915 269 G HN 0.226 nan 8.290 nan 0.000 0.528 270 I N 1.451 122.157 120.570 0.227 0.000 2.505 270 I HA 0.258 4.427 4.170 -0.001 0.000 0.287 270 I C 1.364 177.432 176.117 -0.081 0.000 1.104 270 I CA 0.344 61.642 61.300 -0.004 0.000 1.387 270 I CB 1.224 39.033 38.000 -0.319 0.000 1.404 270 I HN 0.519 nan 8.210 nan 0.000 0.528 271 S N 7.061 122.744 115.700 -0.028 0.000 2.560 271 S HA 0.006 4.475 4.470 -0.001 0.000 0.323 271 S C 1.553 176.104 174.600 -0.081 0.000 1.191 271 S CA -0.204 57.970 58.200 -0.043 0.000 1.231 271 S CB -0.143 63.049 63.200 -0.014 0.000 1.224 271 S HN 0.685 nan 8.310 nan 0.000 0.545 272 R N 3.583 124.015 120.500 -0.113 0.000 2.094 272 R HA -0.186 4.153 4.340 -0.001 0.000 0.239 272 R C 1.476 177.720 176.300 -0.093 0.000 1.137 272 R CA 2.349 58.373 56.100 -0.125 0.000 0.943 272 R CB -0.306 29.920 30.300 -0.122 0.000 0.850 272 R HN 0.627 nan 8.270 nan 0.000 0.433 273 E N -0.370 119.786 120.200 -0.073 0.000 2.007 273 E HA -0.150 4.199 4.350 -0.001 0.000 0.203 273 E C 1.938 178.493 176.600 -0.076 0.000 1.020 273 E CA 1.683 58.045 56.400 -0.065 0.000 0.845 273 E CB -0.968 28.707 29.700 -0.042 0.000 0.779 273 E HN 0.586 nan 8.360 nan 0.000 0.466 274 G N 0.021 108.783 108.800 -0.064 0.000 2.545 274 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.222 274 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.222 274 G C 1.756 176.613 174.900 -0.072 0.000 1.126 274 G CA 1.520 46.576 45.100 -0.073 0.000 0.754 274 G HN 0.348 nan 8.290 nan 0.000 0.583 275 S N -0.614 115.056 115.700 -0.051 0.000 2.423 275 S HA 0.051 4.521 4.470 -0.001 0.000 0.231 275 S C 2.222 176.780 174.600 -0.071 0.000 1.014 275 S CA 0.503 58.680 58.200 -0.038 0.000 0.965 275 S CB -0.124 63.050 63.200 -0.043 0.000 0.785 275 S HN 0.166 nan 8.310 nan 0.000 0.495 276 L N 1.095 122.262 121.223 -0.093 0.000 2.209 276 L HA 0.162 4.501 4.340 -0.001 0.000 0.207 276 L C 2.090 178.889 176.870 -0.120 0.000 1.094 276 L CA 1.070 55.847 54.840 -0.105 0.000 0.790 276 L CB -1.206 40.787 42.059 -0.111 0.000 0.932 276 L HN 0.396 nan 8.230 nan 0.000 0.447 277 I N -0.336 120.138 120.570 -0.159 0.000 2.163 277 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 277 I C 2.250 178.251 176.117 -0.193 0.000 1.081 277 I CA 1.059 62.210 61.300 -0.249 0.000 1.353 277 I CB -0.328 37.418 38.000 -0.422 0.000 1.054 277 I HN 0.240 nan 8.210 nan 0.000 0.407 278 D N 1.020 121.333 120.400 -0.146 0.000 2.120 278 D HA -0.210 4.429 4.640 -0.001 0.000 0.191 278 D C 2.266 178.553 176.300 -0.020 0.000 0.994 278 D CA 1.576 55.535 54.000 -0.069 0.000 0.838 278 D CB -0.270 40.509 40.800 -0.035 0.000 0.976 278 D HN 0.182 nan 8.370 nan 0.000 0.447 279 M N 0.595 120.175 119.600 -0.033 0.000 2.073 279 M HA -0.115 4.364 4.480 -0.001 0.000 0.258 279 M C 2.548 178.842 176.300 -0.011 0.000 1.070 279 M CA 1.469 56.741 55.300 -0.047 0.000 1.103 279 M CB -1.762 30.763 32.600 -0.125 0.000 1.321 279 M HN 0.083 nan 8.290 nan 0.000 0.405 280 G N 0.064 108.844 108.800 -0.034 0.000 2.517 280 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.222 280 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.222 280 G C 1.561 176.504 174.900 0.071 0.000 1.109 280 G CA 1.631 46.737 45.100 0.010 0.000 0.746 280 G HN 0.490 nan 8.290 nan 0.000 0.576 281 V N -2.385 117.565 119.914 0.060 0.000 2.795 281 V HA 0.292 4.412 4.120 -0.001 0.000 0.243 281 V C 1.988 178.155 176.094 0.122 0.000 1.069 281 V CA 1.520 63.880 62.300 0.100 0.000 1.089 281 V CB -0.141 31.742 31.823 0.101 0.000 0.756 281 V HN 0.335 nan 8.190 nan 0.000 0.471 282 E N -0.157 120.131 120.200 0.147 0.000 2.526 282 E HA -0.135 4.214 4.350 -0.001 0.000 0.198 282 E C 0.691 177.403 176.600 0.187 0.000 1.091 282 E CA 0.572 57.072 56.400 0.166 0.000 0.880 282 E CB -0.103 29.712 29.700 0.192 0.000 0.873 282 E HN 0.888 nan 8.360 nan 0.000 0.527 283 H N -2.433 116.655 119.070 0.031 0.000 3.124 283 H HA 0.251 4.806 4.556 -0.001 0.000 0.250 283 H C 0.727 176.078 175.328 0.039 0.000 1.184 283 H CA 0.273 56.340 56.048 0.031 0.000 1.013 283 H CB 1.257 31.036 29.762 0.028 0.000 1.891 283 H HN 0.240 nan 8.280 nan 0.000 0.687 284 G N 0.556 109.432 108.800 0.127 0.000 2.990 284 G HA2 -0.529 3.430 3.960 -0.001 0.000 0.225 284 G HA3 -0.529 3.430 3.960 -0.001 0.000 0.225 284 G C 1.854 176.819 174.900 0.108 0.000 1.304 284 G CA 0.819 45.976 45.100 0.096 0.000 0.816 284 G HN 0.504 nan 8.290 nan 0.000 0.528 285 F N 1.247 121.276 119.950 0.131 0.000 2.178 285 F HA 0.141 4.667 4.527 -0.001 0.000 0.299 285 F C 1.515 177.449 175.800 0.223 0.000 1.045 285 F CA 1.996 60.096 58.000 0.167 0.000 1.307 285 F CB -0.560 38.583 39.000 0.239 0.000 1.060 285 F HN 0.471 nan 8.300 nan 0.000 0.506 286 I N -0.000 120.686 120.570 0.193 0.000 2.389 286 I HA 0.373 4.543 4.170 -0.001 0.000 0.288 286 I C -0.087 176.131 176.117 0.168 0.000 0.999 286 I CA -0.763 60.661 61.300 0.207 0.000 1.129 286 I CB 1.728 39.818 38.000 0.150 0.000 1.288 286 I HN 0.158 nan 8.210 nan 0.000 0.444 287 R N 4.395 124.989 120.500 0.156 0.000 2.486 287 R HA 0.706 5.046 4.340 -0.001 0.000 0.286 287 R C 0.252 176.662 176.300 0.183 0.000 0.999 287 R CA -0.357 55.825 56.100 0.136 0.000 0.993 287 R CB 1.424 31.769 30.300 0.076 0.000 1.084 287 R HN 0.694 nan 8.270 nan 0.000 0.487 288 K N 0.441 120.928 120.400 0.147 0.000 2.201 288 K HA 0.429 4.749 4.320 -0.001 0.000 0.267 288 K C -0.116 176.495 176.600 0.018 0.000 0.975 288 K CA -0.046 56.300 56.287 0.098 0.000 1.293 288 K CB -0.245 32.344 32.500 0.148 0.000 3.096 288 K HN 0.586 nan 8.250 nan 0.000 1.038 289 S N -1.113 114.578 115.700 -0.015 0.000 3.162 289 S HA 0.246 4.716 4.470 -0.001 0.000 0.840 289 S C 0.923 175.511 174.600 -0.021 0.000 0.985 289 S CA 1.521 59.711 58.200 -0.017 0.000 1.295 289 S CB -1.385 61.812 63.200 -0.004 0.000 1.006 289 S HN 2.508 nan 8.310 nan 0.000 0.370 290 G N 1.738 110.530 108.800 -0.013 0.000 2.192 290 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.193 290 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.193 290 G C 0.396 175.393 174.900 0.163 0.000 0.999 290 G CA 0.382 45.490 45.100 0.014 0.000 0.659 290 G HN 1.946 nan 8.290 nan 0.000 0.503 291 S N -2.231 113.469 115.700 0.000 0.000 3.382 291 S HA -0.202 4.267 4.470 -0.001 0.000 0.293 291 S C 0.153 174.582 174.600 -0.285 0.000 1.262 291 S CA 1.629 59.733 58.200 -0.160 0.000 0.969 291 S CB -1.457 61.720 63.200 -0.037 0.000 1.136 291 S HN 1.028 nan 8.310 nan 0.000 0.635 292 W N 1.789 122.842 121.300 -0.411 0.000 2.299 292 W HA 0.659 5.318 4.660 -0.001 0.000 0.319 292 W C -0.274 176.064 176.519 -0.302 0.000 1.008 292 W CA -1.100 56.056 57.345 -0.315 0.000 1.384 292 W CB -0.004 29.369 29.460 -0.146 0.000 1.220 292 W HN 0.049 nan 8.180 nan 0.000 0.402 293 F N 2.101 122.103 119.950 0.087 0.000 2.484 293 F HA 0.364 4.890 4.527 -0.001 0.000 0.360 293 F C 1.090 176.915 175.800 0.041 0.000 1.101 293 F CA -0.112 57.916 58.000 0.046 0.000 1.251 293 F CB 0.794 39.787 39.000 -0.011 0.000 1.132 293 F HN -0.009 nan 8.300 nan 0.000 0.570 294 T N 3.691 118.379 114.554 0.222 0.000 3.011 294 T HA 0.238 4.588 4.350 -0.001 0.000 0.303 294 T C -1.578 173.210 174.700 0.147 0.000 0.997 294 T CA -0.495 61.687 62.100 0.136 0.000 1.007 294 T CB 0.074 69.005 68.868 0.105 0.000 1.017 294 T HN 0.390 nan 8.240 nan 0.000 0.443 295 Y N 6.501 126.789 120.300 -0.021 0.000 2.600 295 Y HA 0.270 4.819 4.550 -0.001 0.000 0.351 295 Y C 0.775 176.677 175.900 0.004 0.000 1.042 295 Y CA -1.017 57.077 58.100 -0.011 0.000 1.333 295 Y CB -0.421 38.019 38.460 -0.033 0.000 1.172 295 Y HN 0.861 nan 8.280 nan 0.000 0.517 296 E N 4.038 124.076 120.200 -0.270 0.000 2.446 296 E HA -0.274 4.075 4.350 -0.001 0.000 0.162 296 E C 0.874 177.382 176.600 -0.155 0.000 1.797 296 E CA 0.647 56.886 56.400 -0.268 0.000 0.619 296 E CB -1.491 27.935 29.700 -0.456 0.000 1.050 296 E HN 1.117 nan 8.360 nan 0.000 0.321 297 G N 2.918 111.678 108.800 -0.067 0.000 4.890 297 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.221 297 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.221 297 G C 0.011 174.914 174.900 0.005 0.000 1.472 297 G CA 0.184 45.267 45.100 -0.029 0.000 0.962 297 G HN 0.626 nan 8.290 nan 0.000 0.671 298 E N 2.772 122.982 120.200 0.017 0.000 2.414 298 E HA 0.429 4.778 4.350 -0.001 0.000 0.263 298 E C 0.931 177.553 176.600 0.037 0.000 1.000 298 E CA 0.524 56.954 56.400 0.050 0.000 0.914 298 E CB 0.435 30.189 29.700 0.089 0.000 0.948 298 E HN 0.810 nan 8.360 nan 0.000 0.444 299 Q N 2.501 122.321 119.800 0.034 0.000 2.199 299 Q HA 0.259 4.598 4.340 -0.001 0.000 0.232 299 Q C -0.073 175.794 176.000 -0.222 0.000 0.969 299 Q CA -0.737 55.080 55.803 0.024 0.000 0.925 299 Q CB 0.788 29.633 28.738 0.178 0.000 1.198 299 Q HN 0.383 nan 8.270 nan 0.000 0.494 300 L N -0.975 120.092 121.223 -0.260 0.000 2.526 300 L HA 0.523 4.863 4.340 -0.001 0.000 0.210 300 L C 0.855 177.561 176.870 -0.273 0.000 1.048 300 L CA 1.297 55.740 54.840 -0.662 0.000 0.852 300 L CB -0.223 41.596 42.059 -0.399 0.000 1.128 300 L HN 1.000 nan 8.230 nan 0.000 0.482 301 G N -1.238 107.481 108.800 -0.134 0.000 2.317 301 G HA2 0.405 4.364 3.960 -0.001 0.000 0.293 301 G HA3 0.405 4.364 3.960 -0.001 0.000 0.293 301 G C -1.449 173.138 174.900 -0.523 0.000 1.287 301 G CA 0.186 45.138 45.100 -0.247 0.000 0.850 301 G HN 0.078 nan 8.290 nan 0.000 0.515 302 Q N -0.683 118.651 119.800 -0.777 0.000 2.560 302 Q HA 0.738 5.077 4.340 -0.001 0.000 0.238 302 Q C 0.441 176.186 176.000 -0.425 0.000 1.079 302 Q CA 0.125 55.325 55.803 -1.006 0.000 0.866 302 Q CB 0.717 28.526 28.738 -1.547 0.000 1.153 302 Q HN 2.723 nan 8.270 nan 0.000 0.530 303 G N 1.755 110.414 108.800 -0.234 0.000 3.199 303 G HA2 0.093 4.052 3.960 -0.001 0.000 0.680 303 G HA3 0.093 4.052 3.960 -0.001 0.000 0.680 303 G C 0.335 175.367 174.900 0.220 0.000 1.197 303 G CA 0.347 45.445 45.100 -0.003 0.000 1.143 303 G HN 1.249 nan 8.290 nan 0.000 0.492 304 K N 1.134 121.880 120.400 0.577 0.000 2.384 304 K HA -0.356 3.964 4.320 -0.001 0.000 0.197 304 K C 2.004 178.656 176.600 0.086 0.000 0.769 304 K CA 3.358 59.806 56.287 0.268 0.000 1.051 304 K CB -0.734 31.846 32.500 0.134 0.000 1.156 304 K HN 0.756 nan 8.250 nan 0.000 0.594 305 E N 0.030 120.270 120.200 0.066 0.000 2.118 305 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 305 E C 1.655 178.276 176.600 0.035 0.000 0.992 305 E CA 1.976 58.395 56.400 0.033 0.000 0.804 305 E CB -0.307 29.409 29.700 0.027 0.000 0.741 305 E HN 0.527 nan 8.360 nan 0.000 0.458 306 N N -0.242 118.479 118.700 0.035 0.000 2.188 306 N HA -0.107 4.633 4.740 -0.001 0.000 0.184 306 N C 1.504 177.057 175.510 0.072 0.000 1.018 306 N CA 1.324 54.388 53.050 0.024 0.000 0.858 306 N CB -0.254 38.205 38.487 -0.046 0.000 0.989 306 N HN 0.261 nan 8.380 nan 0.000 0.426 307 A N 1.041 123.914 122.820 0.089 0.000 2.067 307 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 307 A C 2.243 179.877 177.584 0.084 0.000 1.156 307 A CA 0.486 52.581 52.037 0.097 0.000 0.683 307 A CB -0.213 18.864 19.000 0.129 0.000 0.808 307 A HN 0.166 nan 8.150 nan 0.000 0.455 308 R N 0.255 120.778 120.500 0.039 0.000 2.062 308 R HA -0.089 4.251 4.340 -0.001 0.000 0.231 308 R C 1.955 178.281 176.300 0.044 0.000 1.136 308 R CA 1.775 57.881 56.100 0.010 0.000 0.948 308 R CB -0.214 30.081 30.300 -0.009 0.000 0.845 308 R HN 0.456 nan 8.270 nan 0.000 0.430 309 K N -0.350 120.082 120.400 0.054 0.000 2.097 309 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 309 K C 1.931 178.563 176.600 0.053 0.000 1.049 309 K CA 1.443 57.752 56.287 0.038 0.000 0.933 309 K CB -0.338 32.177 32.500 0.026 0.000 0.717 309 K HN 0.121 nan 8.250 nan 0.000 0.442 310 F N 2.207 122.142 119.950 -0.026 0.000 2.065 310 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 310 F C 1.747 177.528 175.800 -0.033 0.000 1.112 310 F CA 1.545 59.533 58.000 -0.021 0.000 1.212 310 F CB -0.314 38.681 39.000 -0.008 0.000 0.975 310 F HN -0.103 nan 8.300 nan 0.000 0.476 311 L N -0.346 121.058 121.223 0.301 0.000 2.141 311 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 311 L C 2.913 179.789 176.870 0.010 0.000 1.094 311 L CA 0.880 55.812 54.840 0.153 0.000 0.763 311 L CB -1.370 40.733 42.059 0.074 0.000 0.908 311 L HN 0.362 nan 8.230 nan 0.000 0.437 312 L N 0.643 121.863 121.223 -0.005 0.000 1.970 312 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 312 L C 2.535 179.365 176.870 -0.066 0.000 1.071 312 L CA 2.595 57.414 54.840 -0.035 0.000 0.751 312 L CB -1.533 40.511 42.059 -0.025 0.000 0.889 312 L HN 0.559 nan 8.230 nan 0.000 0.432 313 E N -0.916 119.222 120.200 -0.102 0.000 2.371 313 E HA -0.068 4.282 4.350 -0.001 0.000 0.194 313 E C 0.128 176.617 176.600 -0.186 0.000 1.012 313 E CA 0.577 56.895 56.400 -0.137 0.000 0.860 313 E CB -0.298 29.311 29.700 -0.152 0.000 0.811 313 E HN 0.736 nan 8.360 nan 0.000 0.502 314 N N 1.702 120.258 118.700 -0.240 0.000 3.091 314 N HA 0.099 4.839 4.740 -0.001 0.000 0.255 314 N C -0.183 175.270 175.510 -0.094 0.000 1.204 314 N CA 0.005 52.913 53.050 -0.236 0.000 0.990 314 N CB 1.452 39.648 38.487 -0.486 0.000 1.260 314 N HN 0.054 nan 8.380 nan 0.000 0.502 315 T N 0.234 114.742 114.554 -0.077 0.000 2.788 315 T HA -0.167 4.183 4.350 -0.001 0.000 0.268 315 T C 1.614 176.291 174.700 -0.039 0.000 1.044 315 T CA 1.233 63.301 62.100 -0.053 0.000 1.139 315 T CB 0.008 68.845 68.868 -0.050 0.000 0.867 315 T HN 0.564 nan 8.240 nan 0.000 0.454 316 D N 1.586 121.968 120.400 -0.031 0.000 2.137 316 D HA -0.149 4.490 4.640 -0.001 0.000 0.189 316 D C 2.246 178.544 176.300 -0.003 0.000 0.998 316 D CA 1.402 55.395 54.000 -0.010 0.000 0.839 316 D CB -1.120 39.681 40.800 0.002 0.000 0.962 316 D HN 0.340 nan 8.370 nan 0.000 0.446 317 V N 1.555 121.479 119.914 0.017 0.000 2.261 317 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 317 V C 2.791 178.817 176.094 -0.113 0.000 1.047 317 V CA 2.771 65.063 62.300 -0.013 0.000 1.015 317 V CB -0.889 30.994 31.823 0.099 0.000 0.642 317 V HN 0.418 nan 8.190 nan 0.000 0.446 318 A N 0.467 123.247 122.820 -0.067 0.000 1.881 318 A HA -0.381 3.938 4.320 -0.001 0.000 0.219 318 A C 2.106 179.627 177.584 -0.105 0.000 1.215 318 A CA 2.661 54.643 52.037 -0.093 0.000 0.648 318 A CB -1.318 17.648 19.000 -0.056 0.000 0.832 318 A HN 0.689 nan 8.150 nan 0.000 0.455 319 N N -0.565 118.092 118.700 -0.072 0.000 2.091 319 N HA -0.234 4.505 4.740 -0.001 0.000 0.193 319 N C 1.954 177.428 175.510 -0.060 0.000 1.021 319 N CA 2.339 55.353 53.050 -0.059 0.000 0.862 319 N CB -0.585 37.879 38.487 -0.039 0.000 1.018 319 N HN 0.745 nan 8.380 nan 0.000 0.429 320 E N 1.423 121.586 120.200 -0.062 0.000 2.033 320 E HA -0.196 4.154 4.350 -0.001 0.000 0.199 320 E C 2.054 178.615 176.600 -0.065 0.000 1.011 320 E CA 1.745 58.123 56.400 -0.035 0.000 0.815 320 E CB -0.898 28.798 29.700 -0.006 0.000 0.755 320 E HN 0.265 nan 8.360 nan 0.000 0.451 321 I N 1.319 121.771 120.570 -0.197 0.000 2.091 321 I HA -0.239 3.931 4.170 -0.001 0.000 0.239 321 I C 2.662 178.725 176.117 -0.089 0.000 1.061 321 I CA 2.144 63.338 61.300 -0.178 0.000 1.317 321 I CB -0.623 37.204 38.000 -0.289 0.000 1.031 321 I HN 0.574 nan 8.210 nan 0.000 0.401 322 E N 1.013 121.155 120.200 -0.097 0.000 2.114 322 E HA -0.358 3.992 4.350 -0.001 0.000 0.199 322 E C 2.359 178.926 176.600 -0.055 0.000 1.008 322 E CA 2.431 58.784 56.400 -0.079 0.000 0.810 322 E CB -0.054 29.600 29.700 -0.077 0.000 0.739 322 E HN 0.489 nan 8.360 nan 0.000 0.456 323 K N 0.643 121.019 120.400 -0.040 0.000 1.965 323 K HA -0.181 4.138 4.320 -0.001 0.000 0.220 323 K C 2.473 179.073 176.600 -0.001 0.000 1.046 323 K CA 2.684 58.961 56.287 -0.017 0.000 0.974 323 K CB -1.860 30.638 32.500 -0.003 0.000 0.738 323 K HN 0.337 nan 8.250 nan 0.000 0.444 324 K N 0.922 121.338 120.400 0.026 0.000 2.127 324 K HA -0.179 4.140 4.320 -0.001 0.000 0.212 324 K C 2.322 178.940 176.600 0.029 0.000 1.050 324 K CA 2.260 58.578 56.287 0.052 0.000 0.929 324 K CB -1.177 31.392 32.500 0.115 0.000 0.715 324 K HN 0.573 nan 8.250 nan 0.000 0.457 325 I N 0.570 121.139 120.570 -0.003 0.000 2.202 325 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 325 I C 3.195 179.283 176.117 -0.048 0.000 1.091 325 I CA 1.770 63.041 61.300 -0.047 0.000 1.368 325 I CB -0.771 37.172 38.000 -0.096 0.000 1.058 325 I HN 0.561 nan 8.210 nan 0.000 0.410 326 K N 1.372 121.749 120.400 -0.039 0.000 2.001 326 K HA -0.260 4.059 4.320 -0.001 0.000 0.223 326 K C 1.791 178.382 176.600 -0.014 0.000 1.055 326 K CA 2.337 58.605 56.287 -0.032 0.000 0.965 326 K CB -1.433 31.051 32.500 -0.027 0.000 0.730 326 K HN 0.565 nan 8.250 nan 0.000 0.449 327 E N -0.276 119.924 120.200 -0.000 0.000 2.427 327 E HA -0.084 4.265 4.350 -0.001 0.000 0.196 327 E C 1.977 178.590 176.600 0.022 0.000 1.028 327 E CA 0.881 57.287 56.400 0.010 0.000 0.864 327 E CB 0.143 29.851 29.700 0.013 0.000 0.813 327 E HN 0.506 nan 8.360 nan 0.000 0.514 328 K N 1.204 121.621 120.400 0.028 0.000 2.504 328 K HA -0.049 4.270 4.320 -0.001 0.000 0.195 328 K C 1.126 177.765 176.600 0.064 0.000 1.036 328 K CA 0.838 57.158 56.287 0.057 0.000 0.984 328 K CB 0.102 32.653 32.500 0.084 0.000 0.788 328 K HN 0.138 nan 8.250 nan 0.000 0.488 329 L N -2.687 118.553 121.223 0.029 0.000 2.920 329 L HA 0.479 4.818 4.340 -0.001 0.000 0.168 329 L C 0.946 177.827 176.870 0.019 0.000 1.141 329 L CA -0.100 54.757 54.840 0.027 0.000 0.859 329 L CB 0.322 42.373 42.059 -0.014 0.000 1.398 329 L HN 0.186 nan 8.230 nan 0.000 0.517 330 G N 0.000 108.802 108.800 0.004 0.000 5.446 330 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 330 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 330 G CA 0.000 45.102 45.100 0.003 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925