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 1hux_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIYTLGIDVG STASKCIILK DGKEIVAKSL VAVGTGTSGP ARSISEVLEN DATA SEQUENCE AHMKKEDMAF TLATGYGRNS LEGIADKQMS ELSCHAMGAS FIWPNVHTVI DATA SEQUENCE DIGGQDVKVI HVENGTMTNF QMNDKCAAGT GRFLDVMANI LEVKVSDLAE DATA SEQUENCE LGAKSTKRVA ISSTCTVFAE SEVISQLSKG TDKIDIIAGI HRSVASRVIG DATA SEQUENCE LANRVGIVKD VVMTGGVAQN YGVRGALEEG LGVEIKTSPL AQYNGALGAA DATA SEQUENCE LYAYKKAAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.054 0.000 1.055 2 S CA 0.000 58.217 58.200 0.027 0.000 1.107 2 S CB 0.000 63.231 63.200 0.051 0.000 0.593 3 I N 3.303 123.841 120.570 -0.053 0.000 2.312 3 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 3 I C -1.275 174.803 176.117 -0.064 0.000 1.008 3 I CA -0.580 60.756 61.300 0.059 0.000 1.226 3 I CB 1.017 39.102 38.000 0.142 0.000 1.371 3 I HN 0.256 nan 8.210 nan 0.000 0.468 4 Y N 4.313 124.659 120.300 0.077 0.000 2.330 4 Y HA 0.440 4.990 4.550 -0.000 0.000 0.336 4 Y C 0.724 176.670 175.900 0.077 0.000 1.036 4 Y CA -0.681 57.452 58.100 0.055 0.000 1.125 4 Y CB 1.769 40.246 38.460 0.029 0.000 1.194 4 Y HN 0.467 nan 8.280 nan 0.000 0.469 5 T N 1.262 115.926 114.554 0.183 0.000 2.924 5 T HA 0.659 5.009 4.350 -0.000 0.000 0.291 5 T C -1.424 173.340 174.700 0.106 0.000 1.045 5 T CA -0.908 61.289 62.100 0.162 0.000 1.015 5 T CB 2.015 70.994 68.868 0.186 0.000 1.103 5 T HN 0.388 nan 8.240 nan 0.000 0.496 6 L N 1.640 122.915 121.223 0.088 0.000 2.319 6 L HA 0.756 5.096 4.340 -0.000 0.000 0.281 6 L C 0.054 176.947 176.870 0.038 0.000 1.005 6 L CA -0.161 54.705 54.840 0.044 0.000 0.828 6 L CB 1.063 43.134 42.059 0.021 0.000 1.227 6 L HN 1.027 nan 8.230 nan 0.000 0.415 7 G N 6.220 115.033 108.800 0.022 0.000 2.335 7 G HA2 0.628 4.588 3.960 -0.000 0.000 0.316 7 G HA3 0.628 4.588 3.960 -0.000 0.000 0.316 7 G C -0.887 174.024 174.900 0.018 0.000 1.129 7 G CA -0.389 44.724 45.100 0.023 0.000 0.899 7 G HN 0.586 nan 8.290 nan 0.000 0.448 8 I N 2.134 122.715 120.570 0.017 0.000 2.439 8 I HA 0.203 4.373 4.170 -0.000 0.000 0.283 8 I C -1.220 174.906 176.117 0.016 0.000 1.023 8 I CA -0.742 60.568 61.300 0.017 0.000 1.100 8 I CB 2.312 40.314 38.000 0.004 0.000 1.238 8 I HN 0.312 nan 8.210 nan 0.000 0.445 9 D N 6.520 126.935 120.400 0.024 0.000 2.473 9 D HA 0.156 4.796 4.640 -0.000 0.000 0.226 9 D C -0.702 175.615 176.300 0.028 0.000 1.089 9 D CA -0.220 53.791 54.000 0.018 0.000 0.883 9 D CB 1.595 42.399 40.800 0.006 0.000 1.029 9 D HN 0.247 nan 8.370 nan 0.000 0.517 10 V N 4.508 124.442 119.914 0.032 0.000 2.322 10 V HA 0.733 4.853 4.120 -0.000 0.000 0.258 10 V C 0.617 176.759 176.094 0.081 0.000 1.074 10 V CA -0.093 62.232 62.300 0.042 0.000 0.909 10 V CB 0.237 32.075 31.823 0.025 0.000 1.090 10 V HN 0.440 nan 8.190 nan 0.000 0.486 11 G N 4.382 113.228 108.800 0.077 0.000 2.543 11 G HA2 0.363 4.323 3.960 -0.000 0.000 0.290 11 G HA3 0.363 4.323 3.960 -0.000 0.000 0.290 11 G C 0.960 175.936 174.900 0.126 0.000 1.310 11 G CA 0.116 45.277 45.100 0.101 0.000 1.025 11 G HN 1.144 nan 8.290 nan 0.000 0.502 12 S N -1.967 113.781 115.700 0.080 0.000 2.446 12 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 12 S C 1.856 176.472 174.600 0.027 0.000 1.016 12 S CA 1.613 59.845 58.200 0.053 0.000 0.943 12 S CB -0.006 63.106 63.200 -0.146 0.000 0.786 12 S HN 0.411 nan 8.310 nan 0.000 0.508 13 T N 1.491 116.050 114.554 0.009 0.000 3.004 13 T HA 0.648 4.998 4.350 -0.000 0.000 0.243 13 T C 0.641 175.345 174.700 0.007 0.000 1.020 13 T CA 0.781 62.882 62.100 0.001 0.000 1.145 13 T CB 0.110 68.971 68.868 -0.013 0.000 0.876 13 T HN 0.637 nan 8.240 nan 0.000 0.449 14 A N 0.150 122.974 122.820 0.007 0.000 2.593 14 A HA 0.755 5.075 4.320 -0.000 0.000 0.290 14 A C -1.065 176.526 177.584 0.012 0.000 1.126 14 A CA -0.593 51.446 52.037 0.003 0.000 0.695 14 A CB 1.569 20.556 19.000 -0.021 0.000 1.290 14 A HN 0.039 nan 8.150 nan 0.000 0.414 15 S N -0.145 115.564 115.700 0.015 0.000 2.596 15 S HA 0.624 5.094 4.470 -0.000 0.000 0.318 15 S C -0.903 173.719 174.600 0.036 0.000 1.097 15 S CA -0.424 57.791 58.200 0.025 0.000 1.080 15 S CB 0.155 63.372 63.200 0.028 0.000 0.991 15 S HN 0.519 nan 8.310 nan 0.000 0.471 16 K N 2.384 122.809 120.400 0.041 0.000 2.156 16 K HA 0.712 5.032 4.320 -0.000 0.000 0.254 16 K C -1.051 175.630 176.600 0.135 0.000 0.950 16 K CA -0.344 56.012 56.287 0.114 0.000 0.849 16 K CB 1.467 33.997 32.500 0.050 0.000 1.100 16 K HN 0.558 nan 8.250 nan 0.000 0.434 17 C N 2.329 121.736 119.300 0.179 0.000 2.698 17 C HA 0.637 5.097 4.460 -0.000 0.000 0.309 17 C C -1.098 173.916 174.990 0.040 0.000 1.186 17 C CA -0.835 58.232 59.018 0.083 0.000 1.474 17 C CB 0.913 28.677 27.740 0.041 0.000 2.020 17 C HN 0.592 nan 8.230 nan 0.000 0.474 18 I N 3.001 123.572 120.570 0.001 0.000 2.686 18 I HA 0.570 4.740 4.170 -0.000 0.000 0.295 18 I C -0.669 175.421 176.117 -0.044 0.000 1.114 18 I CA -0.528 60.739 61.300 -0.056 0.000 1.038 18 I CB 1.875 39.831 38.000 -0.073 0.000 1.238 18 I HN 0.566 nan 8.210 nan 0.000 0.420 19 I N 6.701 127.240 120.570 -0.052 0.000 2.478 19 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 19 I C -1.208 174.896 176.117 -0.022 0.000 1.042 19 I CA -0.780 60.518 61.300 -0.003 0.000 1.067 19 I CB 1.928 39.949 38.000 0.034 0.000 1.233 19 I HN 0.241 nan 8.210 nan 0.000 0.431 20 L N 4.160 125.358 121.223 -0.041 0.000 2.371 20 L HA 0.640 4.980 4.340 -0.000 0.000 0.262 20 L C -0.526 176.230 176.870 -0.190 0.000 1.006 20 L CA -1.096 53.671 54.840 -0.122 0.000 0.818 20 L CB 1.204 43.129 42.059 -0.225 0.000 1.354 20 L HN 0.425 nan 8.230 nan 0.000 0.415 21 K N 1.186 121.402 120.400 -0.308 0.000 2.253 21 K HA 0.368 4.688 4.320 -0.000 0.000 0.277 21 K C -0.709 175.650 176.600 -0.401 0.000 1.053 21 K CA -0.085 55.869 56.287 -0.554 0.000 0.892 21 K CB 0.310 32.424 32.500 -0.643 0.000 1.102 21 K HN 0.739 nan 8.250 nan 0.000 0.469 22 D N 3.420 123.600 120.400 -0.366 0.000 3.076 22 D HA -0.175 4.465 4.640 -0.000 0.000 0.218 22 D C 0.620 176.276 176.300 -1.074 0.000 1.156 22 D CA 1.537 55.291 54.000 -0.411 0.000 0.921 22 D CB -1.434 39.219 40.800 -0.245 0.000 1.113 22 D HN 1.062 nan 8.370 nan 0.000 0.418 23 G N -0.150 108.107 108.800 -0.905 0.000 2.187 23 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.261 23 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.261 23 G C 0.983 175.626 174.900 -0.430 0.000 1.000 23 G CA 1.268 45.861 45.100 -0.845 0.000 0.718 23 G HN 0.531 nan 8.290 nan 0.000 0.519 24 K N -0.354 119.876 120.400 -0.283 0.000 2.436 24 K HA 0.219 4.539 4.320 -0.000 0.000 0.198 24 K C 0.813 177.479 176.600 0.110 0.000 1.174 24 K CA 0.839 57.115 56.287 -0.017 0.000 0.951 24 K CB 0.692 33.127 32.500 -0.108 0.000 1.040 24 K HN 0.711 nan 8.250 nan 0.000 0.536 25 E N 1.048 121.230 120.200 -0.031 0.000 2.314 25 E HA 0.352 4.702 4.350 -0.000 0.000 0.272 25 E C -0.949 175.609 176.600 -0.071 0.000 0.884 25 E CA -0.720 55.680 56.400 0.000 0.000 0.753 25 E CB 1.673 31.354 29.700 -0.031 0.000 1.213 25 E HN -0.068 nan 8.360 nan 0.000 0.432 26 I N 3.673 124.211 120.570 -0.054 0.000 2.416 26 I HA 0.027 4.197 4.170 -0.000 0.000 0.288 26 I C 1.233 177.314 176.117 -0.059 0.000 1.051 26 I CA -0.399 60.843 61.300 -0.096 0.000 1.375 26 I CB 1.317 39.250 38.000 -0.111 0.000 1.407 26 I HN 0.653 nan 8.210 nan 0.000 0.516 27 V N 3.377 123.268 119.914 -0.040 0.000 2.949 27 V HA 0.532 4.652 4.120 -0.000 0.000 0.245 27 V C 0.698 176.772 176.094 -0.034 0.000 1.086 27 V CA 0.624 62.926 62.300 0.003 0.000 1.097 27 V CB 0.012 31.897 31.823 0.103 0.000 0.762 27 V HN 0.765 nan 8.190 nan 0.000 0.470 28 A N 0.514 123.295 122.820 -0.065 0.000 2.605 28 A HA 0.769 5.089 4.320 -0.000 0.000 0.294 28 A C -0.947 176.551 177.584 -0.144 0.000 1.062 28 A CA -0.466 51.509 52.037 -0.104 0.000 0.682 28 A CB 1.542 20.485 19.000 -0.094 0.000 1.278 28 A HN 0.662 nan 8.150 nan 0.000 0.410 29 K N -0.549 119.733 120.400 -0.198 0.000 2.509 29 K HA 0.904 5.224 4.320 -0.000 0.000 0.266 29 K C -0.581 175.915 176.600 -0.172 0.000 0.987 29 K CA -0.083 56.040 56.287 -0.273 0.000 0.868 29 K CB 2.123 34.232 32.500 -0.652 0.000 1.421 29 K HN 1.565 nan 8.250 nan 0.000 0.444 30 S N 0.591 116.267 115.700 -0.040 0.000 2.596 30 S HA 0.718 5.187 4.470 -0.000 0.000 0.270 30 S C -1.864 172.899 174.600 0.271 0.000 1.155 30 S CA -0.915 57.335 58.200 0.084 0.000 0.827 30 S CB 1.661 64.881 63.200 0.034 0.000 1.130 30 S HN 0.750 nan 8.310 nan 0.000 0.467 31 L N 1.306 122.647 121.223 0.197 0.000 2.543 31 L HA 0.823 5.163 4.340 -0.000 0.000 0.265 31 L C -1.924 174.989 176.870 0.073 0.000 0.945 31 L CA -0.354 54.575 54.840 0.148 0.000 0.869 31 L CB 1.690 43.836 42.059 0.145 0.000 1.294 31 L HN 0.777 nan 8.230 nan 0.000 0.405 32 V N 4.563 124.505 119.914 0.045 0.000 2.623 32 V HA 0.867 4.986 4.120 -0.000 0.000 0.304 32 V C 0.576 176.682 176.094 0.019 0.000 1.054 32 V CA -0.224 62.093 62.300 0.029 0.000 0.882 32 V CB 1.491 33.329 31.823 0.026 0.000 1.002 32 V HN 1.064 nan 8.190 nan 0.000 0.424 33 A N 4.066 126.895 122.820 0.015 0.000 2.325 33 A HA 0.532 4.852 4.320 -0.000 0.000 0.260 33 A C 0.150 177.743 177.584 0.014 0.000 1.133 33 A CA -0.148 51.896 52.037 0.011 0.000 0.801 33 A CB 0.312 19.317 19.000 0.009 0.000 1.092 33 A HN 0.946 nan 8.150 nan 0.000 0.504 34 V N 1.436 121.358 119.914 0.015 0.000 2.184 34 V HA 0.448 4.568 4.120 -0.000 0.000 0.262 34 V C 0.950 177.053 176.094 0.014 0.000 1.209 34 V CA 0.025 62.336 62.300 0.019 0.000 1.070 34 V CB -0.381 31.458 31.823 0.026 0.000 1.244 34 V HN 1.016 nan 8.190 nan 0.000 0.477 35 G N 1.989 110.796 108.800 0.012 0.000 2.504 35 G HA2 0.402 4.362 3.960 -0.000 0.000 0.288 35 G HA3 0.402 4.362 3.960 -0.000 0.000 0.288 35 G C 0.073 174.979 174.900 0.010 0.000 1.182 35 G CA -0.355 44.751 45.100 0.009 0.000 0.894 35 G HN 0.436 nan 8.290 nan 0.000 0.521 36 T N 0.311 114.870 114.554 0.008 0.000 2.817 36 T HA 0.448 4.798 4.350 -0.000 0.000 0.295 36 T C 1.237 175.941 174.700 0.006 0.000 0.958 36 T CA 1.140 63.245 62.100 0.008 0.000 1.157 36 T CB 0.920 69.792 68.868 0.006 0.000 0.898 36 T HN 1.156 nan 8.240 nan 0.000 0.536 37 G N 1.510 110.313 108.800 0.006 0.000 3.897 37 G HA2 0.003 3.962 3.960 -0.000 0.000 0.207 37 G HA3 0.003 3.962 3.960 -0.000 0.000 0.207 37 G C 0.302 175.204 174.900 0.003 0.000 0.872 37 G CA 0.128 45.231 45.100 0.004 0.000 0.872 37 G HN 0.743 nan 8.290 nan 0.000 0.442 38 T N 0.449 115.006 114.554 0.005 0.000 4.141 38 T HA -0.167 4.183 4.350 -0.000 0.000 0.352 38 T C 0.881 175.581 174.700 -0.000 0.000 0.756 38 T CA 2.071 64.172 62.100 0.002 0.000 1.958 38 T CB -2.105 66.762 68.868 -0.001 0.000 1.848 38 T HN 1.956 nan 8.240 nan 0.000 0.872 39 S N -2.558 113.143 115.700 0.002 0.000 3.051 39 S HA 0.445 4.914 4.470 -0.000 0.000 0.250 39 S C 1.679 176.281 174.600 0.003 0.000 0.906 39 S CA 0.367 58.567 58.200 -0.000 0.000 1.234 39 S CB 0.343 63.542 63.200 -0.001 0.000 1.175 39 S HN 0.667 nan 8.310 nan 0.000 0.635 40 G N 3.368 112.173 108.800 0.007 0.000 2.408 40 G HA2 0.097 4.057 3.960 -0.000 0.000 0.215 40 G HA3 0.097 4.057 3.960 -0.000 0.000 0.215 40 G C -0.187 174.719 174.900 0.011 0.000 1.156 40 G CA 0.821 45.927 45.100 0.010 0.000 0.793 40 G HN 0.554 nan 8.290 nan 0.000 0.535 41 P HA -0.046 nan 4.420 nan 0.000 0.216 41 P C 2.138 179.440 177.300 0.003 0.000 1.153 41 P CA 1.926 65.031 63.100 0.008 0.000 0.848 41 P CB -0.108 31.594 31.700 0.003 0.000 0.787 42 A N 0.837 123.656 122.820 -0.002 0.000 1.865 42 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 42 A C 2.505 180.087 177.584 -0.003 0.000 1.191 42 A CA 1.545 53.578 52.037 -0.006 0.000 0.623 42 A CB -1.355 17.640 19.000 -0.008 0.000 0.826 42 A HN -0.004 nan 8.150 nan 0.000 0.444 43 R N 0.085 120.585 120.500 0.000 0.000 2.119 43 R HA -0.179 4.160 4.340 -0.000 0.000 0.246 43 R C 2.657 178.959 176.300 0.004 0.000 1.146 43 R CA 1.969 58.071 56.100 0.002 0.000 0.962 43 R CB -0.530 29.773 30.300 0.005 0.000 0.863 43 R HN 0.773 nan 8.270 nan 0.000 0.442 44 S N 0.467 116.173 115.700 0.010 0.000 2.399 44 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 44 S C 2.052 176.657 174.600 0.008 0.000 1.022 44 S CA 1.003 59.214 58.200 0.017 0.000 0.983 44 S CB -0.454 62.764 63.200 0.030 0.000 0.803 44 S HN 0.260 nan 8.310 nan 0.000 0.480 45 I N 2.055 122.626 120.570 0.001 0.000 2.179 45 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 45 I C 2.733 178.842 176.117 -0.014 0.000 1.088 45 I CA 1.355 62.651 61.300 -0.007 0.000 1.357 45 I CB -0.660 37.333 38.000 -0.012 0.000 1.051 45 I HN 0.329 nan 8.210 nan 0.000 0.409 46 S N 0.490 116.183 115.700 -0.013 0.000 2.356 46 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 46 S C 1.856 176.443 174.600 -0.022 0.000 1.032 46 S CA 1.140 59.330 58.200 -0.016 0.000 1.005 46 S CB -0.353 62.840 63.200 -0.011 0.000 0.867 46 S HN 0.414 nan 8.310 nan 0.000 0.449 47 E N 1.185 121.376 120.200 -0.016 0.000 2.065 47 E HA -0.166 4.184 4.350 -0.000 0.000 0.201 47 E C 2.477 179.053 176.600 -0.040 0.000 1.016 47 E CA 1.664 58.051 56.400 -0.020 0.000 0.818 47 E CB -0.965 28.733 29.700 -0.004 0.000 0.749 47 E HN 0.566 nan 8.360 nan 0.000 0.453 48 V N 0.793 120.686 119.914 -0.035 0.000 2.237 48 V HA -0.251 3.868 4.120 -0.000 0.000 0.245 48 V C 2.748 178.798 176.094 -0.073 0.000 1.046 48 V CA 1.597 63.865 62.300 -0.053 0.000 1.007 48 V CB -1.180 30.621 31.823 -0.036 0.000 0.638 48 V HN 0.100 nan 8.190 nan 0.000 0.445 49 L N -0.057 121.133 121.223 -0.056 0.000 2.051 49 L HA -0.261 4.078 4.340 -0.000 0.000 0.214 49 L C 2.887 179.706 176.870 -0.086 0.000 1.076 49 L CA 2.248 57.051 54.840 -0.061 0.000 0.758 49 L CB -0.740 41.294 42.059 -0.041 0.000 0.890 49 L HN 0.443 nan 8.230 nan 0.000 0.433 50 E N -0.190 119.961 120.200 -0.081 0.000 2.017 50 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 50 E C 1.988 178.441 176.600 -0.245 0.000 0.997 50 E CA 1.192 57.534 56.400 -0.096 0.000 0.804 50 E CB -0.188 29.479 29.700 -0.054 0.000 0.757 50 E HN 0.506 nan 8.360 nan 0.000 0.448 51 N N 0.762 119.331 118.700 -0.217 0.000 2.132 51 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 51 N C 1.645 176.878 175.510 -0.462 0.000 1.015 51 N CA 1.475 54.353 53.050 -0.288 0.000 0.864 51 N CB -0.214 38.176 38.487 -0.162 0.000 1.006 51 N HN 0.130 nan 8.380 nan 0.000 0.430 52 A N -0.086 122.540 122.820 -0.325 0.000 2.072 52 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 52 A C -0.133 177.328 177.584 -0.205 0.000 1.156 52 A CA 0.410 52.304 52.037 -0.238 0.000 0.701 52 A CB -0.256 18.679 19.000 -0.109 0.000 0.816 52 A HN 0.428 nan 8.150 nan 0.000 0.458 53 H N -1.883 117.156 119.070 -0.051 0.000 2.944 53 H HA -0.119 4.437 4.556 -0.000 0.000 0.313 53 H C -0.227 175.049 175.328 -0.086 0.000 1.293 53 H CA 1.362 57.375 56.048 -0.057 0.000 1.173 53 H CB -2.345 27.387 29.762 -0.050 0.000 1.420 53 H HN 0.622 nan 8.280 nan 0.000 0.432 54 M N -0.387 119.199 119.600 -0.024 0.000 2.716 54 M HA 0.509 4.989 4.480 -0.000 0.000 0.278 54 M C -0.146 176.121 176.300 -0.056 0.000 1.281 54 M CA -0.876 54.379 55.300 -0.074 0.000 0.814 54 M CB 2.849 35.350 32.600 -0.166 0.000 1.719 54 M HN -0.038 nan 8.290 nan 0.000 0.457 55 K N 0.038 120.403 120.400 -0.059 0.000 2.295 55 K HA 0.477 4.797 4.320 -0.000 0.000 0.239 55 K C 0.057 176.635 176.600 -0.037 0.000 0.991 55 K CA -0.907 55.356 56.287 -0.039 0.000 0.845 55 K CB 2.075 34.557 32.500 -0.030 0.000 1.197 55 K HN 0.480 nan 8.250 nan 0.000 0.441 56 K N 1.221 121.604 120.400 -0.028 0.000 2.173 56 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 56 K C 1.272 177.860 176.600 -0.020 0.000 1.046 56 K CA 1.763 58.035 56.287 -0.025 0.000 0.929 56 K CB 0.015 32.500 32.500 -0.026 0.000 0.720 56 K HN 0.511 nan 8.250 nan 0.000 0.453 57 E N 0.845 121.034 120.200 -0.019 0.000 2.110 57 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 57 E C 1.412 178.011 176.600 -0.001 0.000 0.988 57 E CA 1.195 57.588 56.400 -0.011 0.000 0.804 57 E CB -0.056 29.638 29.700 -0.011 0.000 0.745 57 E HN 0.327 nan 8.360 nan 0.000 0.458 58 D N 0.328 120.718 120.400 -0.016 0.000 2.309 58 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 58 D C 0.412 176.737 176.300 0.042 0.000 0.968 58 D CA 0.759 54.749 54.000 -0.016 0.000 0.882 58 D CB -0.039 40.700 40.800 -0.101 0.000 0.918 58 D HN 0.135 nan 8.370 nan 0.000 0.503 59 M N 0.658 120.284 119.600 0.043 0.000 2.194 59 M HA 0.263 4.742 4.480 -0.000 0.000 0.347 59 M C 1.307 177.668 176.300 0.102 0.000 1.439 59 M CA -0.550 54.802 55.300 0.088 0.000 1.131 59 M CB 0.853 33.482 32.600 0.048 0.000 1.733 59 M HN -0.133 nan 8.290 nan 0.000 0.467 60 A N 4.089 127.004 122.820 0.158 0.000 1.877 60 A HA -0.022 4.297 4.320 -0.000 0.000 0.216 60 A C 0.548 178.274 177.584 0.236 0.000 1.186 60 A CA 1.439 53.578 52.037 0.170 0.000 0.620 60 A CB 0.133 19.239 19.000 0.176 0.000 0.822 60 A HN 0.667 nan 8.150 nan 0.000 0.443 61 F N -1.852 118.125 119.950 0.046 0.000 2.608 61 F HA 0.501 5.028 4.527 -0.000 0.000 0.309 61 F C -0.920 174.901 175.800 0.035 0.000 1.103 61 F CA -0.421 57.597 58.000 0.031 0.000 0.954 61 F CB 1.986 41.000 39.000 0.023 0.000 1.267 61 F HN -0.180 nan 8.300 nan 0.000 0.444 62 T N 6.111 120.415 114.554 -0.417 0.000 2.812 62 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 62 T C -1.321 173.224 174.700 -0.258 0.000 0.990 62 T CA -0.452 61.518 62.100 -0.217 0.000 0.960 62 T CB 1.193 69.949 68.868 -0.186 0.000 0.948 62 T HN 0.532 nan 8.240 nan 0.000 0.438 63 L N 2.975 124.187 121.223 -0.020 0.000 2.381 63 L HA 0.799 5.139 4.340 -0.000 0.000 0.274 63 L C -0.432 176.450 176.870 0.020 0.000 0.988 63 L CA -0.711 54.155 54.840 0.044 0.000 0.824 63 L CB 1.236 43.420 42.059 0.208 0.000 1.263 63 L HN 0.758 nan 8.230 nan 0.000 0.410 64 A N 2.812 125.628 122.820 -0.006 0.000 2.325 64 A HA 0.829 5.149 4.320 -0.000 0.000 0.333 64 A C -0.460 177.123 177.584 -0.003 0.000 1.155 64 A CA -0.347 51.685 52.037 -0.008 0.000 0.814 64 A CB 1.861 20.845 19.000 -0.027 0.000 1.206 64 A HN 0.597 nan 8.150 nan 0.000 0.482 65 T N -0.389 114.165 114.554 0.001 0.000 2.787 65 T HA 0.776 5.126 4.350 -0.000 0.000 0.297 65 T C -0.070 174.639 174.700 0.015 0.000 1.221 65 T CA 0.888 62.988 62.100 0.001 0.000 1.006 65 T CB 1.242 70.109 68.868 -0.002 0.000 1.328 65 T HN 2.739 nan 8.240 nan 0.000 0.509 66 G N 0.650 109.469 108.800 0.033 0.000 2.434 66 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.671 66 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.671 66 G C -0.100 174.867 174.900 0.112 0.000 1.280 66 G CA 0.308 45.453 45.100 0.075 0.000 0.975 66 G HN 1.025 nan 8.290 nan 0.000 0.510 67 Y N 1.004 121.308 120.300 0.006 0.000 2.165 67 Y HA 0.069 4.619 4.550 -0.000 0.000 0.286 67 Y C 2.564 178.464 175.900 -0.000 0.000 1.155 67 Y CA 3.234 61.336 58.100 0.004 0.000 1.164 67 Y CB -0.403 38.061 38.460 0.006 0.000 0.978 67 Y HN 0.923 nan 8.280 nan 0.000 0.513 68 G N 0.328 109.057 108.800 -0.119 0.000 3.448 68 G HA2 0.043 4.003 3.960 -0.000 0.000 0.261 68 G HA3 0.043 4.003 3.960 -0.000 0.000 0.261 68 G C 1.462 176.293 174.900 -0.115 0.000 1.173 68 G CA 0.157 45.132 45.100 -0.208 0.000 0.835 68 G HN 0.498 nan 8.290 nan 0.000 0.534 69 R N 0.831 121.287 120.500 -0.074 0.000 2.191 69 R HA -0.234 4.106 4.340 -0.000 0.000 0.248 69 R C 1.225 177.488 176.300 -0.061 0.000 1.127 69 R CA 1.896 57.966 56.100 -0.051 0.000 0.943 69 R CB -0.797 29.482 30.300 -0.036 0.000 0.891 69 R HN 0.165 nan 8.270 nan 0.000 0.439 70 N N 0.844 119.498 118.700 -0.076 0.000 2.666 70 N HA -0.077 4.663 4.740 -0.000 0.000 0.194 70 N C 1.104 176.572 175.510 -0.069 0.000 1.220 70 N CA 1.243 54.251 53.050 -0.069 0.000 0.928 70 N CB 0.262 38.706 38.487 -0.072 0.000 0.997 70 N HN 0.620 nan 8.380 nan 0.000 0.447 71 S N -0.822 114.835 115.700 -0.073 0.000 2.497 71 S HA 0.161 4.631 4.470 -0.000 0.000 0.218 71 S C 1.296 175.866 174.600 -0.050 0.000 1.023 71 S CA -0.261 57.901 58.200 -0.063 0.000 0.913 71 S CB -0.016 63.142 63.200 -0.070 0.000 0.800 71 S HN 0.164 nan 8.310 nan 0.000 0.505 72 L N 1.866 123.060 121.223 -0.049 0.000 2.688 72 L HA 0.358 4.698 4.340 -0.000 0.000 0.234 72 L C 0.652 177.492 176.870 -0.051 0.000 1.192 72 L CA 0.003 54.816 54.840 -0.046 0.000 0.984 72 L CB -0.335 41.697 42.059 -0.044 0.000 1.232 72 L HN 0.382 nan 8.230 nan 0.000 0.465 73 E N 0.983 121.154 120.200 -0.048 0.000 2.081 73 E HA 0.267 4.617 4.350 -0.000 0.000 0.270 73 E C 1.000 177.572 176.600 -0.046 0.000 1.180 73 E CA 0.724 57.096 56.400 -0.047 0.000 0.926 73 E CB 0.232 29.908 29.700 -0.041 0.000 1.035 73 E HN 0.415 nan 8.360 nan 0.000 0.418 74 G N 3.884 112.652 108.800 -0.054 0.000 3.288 74 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.195 74 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.195 74 G C 0.631 175.496 174.900 -0.060 0.000 1.093 74 G CA 0.079 45.149 45.100 -0.050 0.000 0.852 74 G HN 0.475 nan 8.290 nan 0.000 0.453 75 I N 2.587 123.120 120.570 -0.062 0.000 2.296 75 I HA 0.546 4.716 4.170 -0.000 0.000 0.242 75 I C 2.141 178.200 176.117 -0.097 0.000 1.087 75 I CA 1.616 62.876 61.300 -0.067 0.000 1.393 75 I CB -0.499 37.470 38.000 -0.052 0.000 1.093 75 I HN 0.482 nan 8.210 nan 0.000 0.421 76 A N -0.016 122.740 122.820 -0.106 0.000 2.250 76 A HA 0.283 4.602 4.320 -0.000 0.000 0.283 76 A C 0.468 177.921 177.584 -0.217 0.000 1.206 76 A CA 0.155 52.098 52.037 -0.157 0.000 0.840 76 A CB -0.058 18.873 19.000 -0.114 0.000 1.220 76 A HN 0.335 nan 8.150 nan 0.000 0.505 77 D N -1.552 118.640 120.400 -0.348 0.000 2.482 77 D HA 0.218 4.858 4.640 -0.000 0.000 0.251 77 D C 0.238 176.438 176.300 -0.166 0.000 1.073 77 D CA 0.506 54.274 54.000 -0.386 0.000 0.892 77 D CB 0.493 40.727 40.800 -0.943 0.000 1.202 77 D HN 0.443 nan 8.370 nan 0.000 0.496 78 K N 0.780 121.121 120.400 -0.099 0.000 2.551 78 K HA 0.226 4.546 4.320 -0.000 0.000 0.269 78 K C -1.651 174.964 176.600 0.025 0.000 0.949 78 K CA -0.825 55.493 56.287 0.051 0.000 0.849 78 K CB 1.688 34.324 32.500 0.227 0.000 1.411 78 K HN -0.151 nan 8.250 nan 0.000 0.432 79 Q N 4.117 123.920 119.800 0.006 0.000 2.297 79 Q HA 0.551 4.891 4.340 -0.000 0.000 0.268 79 Q C -1.050 174.930 176.000 -0.033 0.000 1.045 79 Q CA -0.671 55.124 55.803 -0.014 0.000 0.861 79 Q CB 2.125 30.847 28.738 -0.026 0.000 1.344 79 Q HN 0.681 nan 8.270 nan 0.000 0.452 80 M N 0.733 120.304 119.600 -0.049 0.000 2.520 80 M HA 0.249 4.729 4.480 -0.000 0.000 0.283 80 M C -0.475 175.778 176.300 -0.078 0.000 1.237 80 M CA -0.823 54.416 55.300 -0.101 0.000 0.885 80 M CB 2.830 35.312 32.600 -0.197 0.000 1.727 80 M HN 0.854 nan 8.290 nan 0.000 0.468 81 S N 0.731 116.376 115.700 -0.093 0.000 2.558 81 S HA -0.058 4.412 4.470 -0.000 0.000 0.293 81 S C 0.915 175.491 174.600 -0.039 0.000 1.292 81 S CA 0.468 58.628 58.200 -0.067 0.000 1.063 81 S CB 0.597 63.746 63.200 -0.086 0.000 0.831 81 S HN 0.805 nan 8.310 nan 0.000 0.499 82 E N 3.268 123.463 120.200 -0.008 0.000 2.204 82 E HA -0.091 4.258 4.350 -0.000 0.000 0.194 82 E C 1.570 178.238 176.600 0.115 0.000 0.989 82 E CA 0.948 57.383 56.400 0.059 0.000 0.824 82 E CB -0.091 29.671 29.700 0.103 0.000 0.756 82 E HN 0.686 nan 8.360 nan 0.000 0.477 83 L N 0.576 121.794 121.223 -0.009 0.000 2.046 83 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 83 L C 2.327 179.234 176.870 0.062 0.000 1.077 83 L CA 1.702 56.518 54.840 -0.040 0.000 0.747 83 L CB -1.457 40.430 42.059 -0.288 0.000 0.896 83 L HN 0.172 nan 8.230 nan 0.000 0.432 84 S N -0.851 114.873 115.700 0.041 0.000 2.356 84 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 84 S C 2.203 176.969 174.600 0.276 0.000 1.032 84 S CA 1.441 59.715 58.200 0.123 0.000 1.005 84 S CB -0.697 62.484 63.200 -0.032 0.000 0.867 84 S HN 0.459 nan 8.310 nan 0.000 0.449 85 C N 1.462 120.876 119.300 0.190 0.000 2.429 85 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 85 C C 2.613 177.642 174.990 0.065 0.000 1.262 85 C CA 0.302 59.422 59.018 0.171 0.000 1.733 85 C CB -1.556 26.199 27.740 0.026 0.000 2.010 85 C HN 0.600 nan 8.230 nan 0.000 0.483 86 H N 0.850 119.983 119.070 0.105 0.000 2.352 86 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 86 H C 2.449 177.843 175.328 0.110 0.000 1.097 86 H CA 2.030 58.137 56.048 0.097 0.000 1.311 86 H CB -0.520 29.285 29.762 0.071 0.000 1.377 86 H HN 0.514 nan 8.280 nan 0.000 0.504 87 A N 0.906 123.859 122.820 0.222 0.000 1.898 87 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 87 A C 2.534 180.190 177.584 0.121 0.000 1.181 87 A CA 1.320 53.452 52.037 0.159 0.000 0.620 87 A CB -0.395 18.689 19.000 0.141 0.000 0.819 87 A HN 0.182 nan 8.150 nan 0.000 0.442 88 M N -0.160 119.505 119.600 0.109 0.000 2.086 88 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 88 M C 2.227 178.539 176.300 0.020 0.000 1.067 88 M CA 1.779 57.071 55.300 -0.014 0.000 1.116 88 M CB -1.702 30.776 32.600 -0.204 0.000 1.348 88 M HN 0.436 nan 8.290 nan 0.000 0.407 89 G N -0.720 108.106 108.800 0.043 0.000 2.418 89 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 89 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 89 G C 1.586 176.566 174.900 0.133 0.000 1.158 89 G CA 1.291 46.422 45.100 0.051 0.000 0.771 89 G HN 0.588 nan 8.290 nan 0.000 0.545 90 A N 0.919 123.859 122.820 0.200 0.000 1.883 90 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 90 A C 2.697 180.432 177.584 0.252 0.000 1.186 90 A CA 2.400 54.635 52.037 0.330 0.000 0.624 90 A CB -0.793 18.410 19.000 0.338 0.000 0.822 90 A HN 0.315 nan 8.150 nan 0.000 0.444 91 S N -1.440 114.351 115.700 0.151 0.000 2.400 91 S HA -0.145 4.325 4.470 -0.000 0.000 0.232 91 S C 1.603 176.229 174.600 0.044 0.000 1.025 91 S CA 1.474 59.722 58.200 0.079 0.000 0.993 91 S CB -0.482 62.737 63.200 0.032 0.000 0.808 91 S HN 0.626 nan 8.310 nan 0.000 0.478 92 F N 1.742 121.643 119.950 -0.082 0.000 2.259 92 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 92 F C 1.655 177.337 175.800 -0.197 0.000 1.088 92 F CA 1.074 58.995 58.000 -0.131 0.000 1.358 92 F CB -0.094 38.822 39.000 -0.140 0.000 1.040 92 F HN 0.134 nan 8.300 nan 0.000 0.505 93 I N -1.569 118.914 120.570 -0.145 0.000 2.494 93 I HA -0.113 4.057 4.170 -0.000 0.000 0.250 93 I C 0.033 175.766 176.117 -0.640 0.000 1.112 93 I CA 0.392 61.359 61.300 -0.554 0.000 1.438 93 I CB -0.207 37.153 38.000 -1.066 0.000 1.111 93 I HN -0.017 nan 8.210 nan 0.000 0.431 94 W N 1.499 122.780 121.300 -0.032 0.000 2.453 94 W HA 0.322 4.982 4.660 -0.000 0.000 0.310 94 W C -2.345 174.125 176.519 -0.082 0.000 1.000 94 W CA -1.854 55.459 57.345 -0.053 0.000 1.367 94 W CB 0.386 29.829 29.460 -0.028 0.000 1.269 94 W HN -0.163 nan 8.180 nan 0.000 0.418 95 P HA -0.182 nan 4.420 nan 0.000 0.216 95 P C 0.974 178.251 177.300 -0.037 0.000 1.150 95 P CA 1.843 64.936 63.100 -0.012 0.000 0.837 95 P CB 0.416 32.094 31.700 -0.037 0.000 0.786 96 N N -0.528 118.167 118.700 -0.009 0.000 2.313 96 N HA 0.038 4.778 4.740 -0.000 0.000 0.207 96 N C 0.152 175.535 175.510 -0.212 0.000 1.141 96 N CA 0.065 53.062 53.050 -0.088 0.000 0.830 96 N CB -0.265 38.234 38.487 0.020 0.000 1.008 96 N HN 0.106 nan 8.380 nan 0.000 0.481 97 V N -0.759 119.060 119.914 -0.158 0.000 2.999 97 V HA 0.037 4.157 4.120 -0.000 0.000 0.307 97 V C 0.896 176.736 176.094 -0.423 0.000 1.084 97 V CA 0.460 62.666 62.300 -0.156 0.000 1.155 97 V CB 0.883 32.708 31.823 0.004 0.000 0.975 97 V HN 0.293 nan 8.190 nan 0.000 0.490 98 H N 0.431 119.465 119.070 -0.060 0.000 3.840 98 H HA 0.234 4.790 4.556 -0.000 0.000 0.253 98 H C -0.017 175.214 175.328 -0.162 0.000 1.059 98 H CA 0.619 56.566 56.048 -0.169 0.000 1.141 98 H CB 1.152 30.862 29.762 -0.086 0.000 1.385 98 H HN 0.755 nan 8.280 nan 0.000 0.744 99 T N 1.884 116.474 114.554 0.059 0.000 2.928 99 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 99 T C -0.598 174.112 174.700 0.016 0.000 1.000 99 T CA -0.407 61.737 62.100 0.073 0.000 0.989 99 T CB 2.661 71.590 68.868 0.102 0.000 1.005 99 T HN -0.174 nan 8.240 nan 0.000 0.442 100 V N 4.908 124.842 119.914 0.033 0.000 2.444 100 V HA 0.505 4.625 4.120 -0.000 0.000 0.294 100 V C -0.313 175.779 176.094 -0.003 0.000 1.022 100 V CA -0.781 61.527 62.300 0.014 0.000 0.850 100 V CB 1.496 33.356 31.823 0.062 0.000 0.992 100 V HN 0.812 nan 8.190 nan 0.000 0.426 101 I N 4.027 124.578 120.570 -0.033 0.000 2.307 101 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 101 I C -0.503 175.576 176.117 -0.063 0.000 1.021 101 I CA -0.121 61.155 61.300 -0.039 0.000 1.224 101 I CB 1.263 39.239 38.000 -0.040 0.000 1.376 101 I HN 0.609 nan 8.210 nan 0.000 0.470 102 D N 8.258 128.594 120.400 -0.105 0.000 2.441 102 D HA 0.442 5.082 4.640 -0.000 0.000 0.231 102 D C -0.681 175.552 176.300 -0.110 0.000 1.073 102 D CA -0.244 53.655 54.000 -0.169 0.000 0.850 102 D CB 0.830 41.362 40.800 -0.446 0.000 1.062 102 D HN 0.309 nan 8.370 nan 0.000 0.524 103 I N 3.544 124.075 120.570 -0.065 0.000 2.339 103 I HA 0.603 4.773 4.170 -0.000 0.000 0.290 103 I C 0.930 177.030 176.117 -0.029 0.000 0.994 103 I CA -0.623 60.651 61.300 -0.042 0.000 1.191 103 I CB 1.791 39.774 38.000 -0.028 0.000 1.343 103 I HN 0.405 nan 8.210 nan 0.000 0.458 104 G N 3.537 112.320 108.800 -0.027 0.000 3.042 104 G HA2 0.648 4.608 3.960 -0.000 0.000 0.278 104 G HA3 0.648 4.608 3.960 -0.000 0.000 0.278 104 G C -0.452 174.437 174.900 -0.018 0.000 1.371 104 G CA -0.868 44.221 45.100 -0.017 0.000 1.009 104 G HN 0.681 nan 8.290 nan 0.000 0.523 105 G N -1.693 107.094 108.800 -0.022 0.000 2.483 105 G HA2 0.423 4.383 3.960 -0.000 0.000 0.248 105 G HA3 0.423 4.383 3.960 -0.000 0.000 0.248 105 G C 0.430 175.302 174.900 -0.047 0.000 1.248 105 G CA 0.416 45.501 45.100 -0.025 0.000 0.838 105 G HN 0.858 nan 8.290 nan 0.000 0.566 106 Q N -0.699 119.075 119.800 -0.043 0.000 2.348 106 Q HA -0.221 4.119 4.340 -0.000 0.000 0.221 106 Q C 0.063 176.024 176.000 -0.064 0.000 0.735 106 Q CA 1.835 57.599 55.803 -0.066 0.000 1.351 106 Q CB -1.142 27.521 28.738 -0.124 0.000 1.640 106 Q HN 0.987 nan 8.270 nan 0.000 0.667 107 D N -2.835 117.538 120.400 -0.044 0.000 2.766 107 D HA 0.424 5.064 4.640 -0.000 0.000 0.244 107 D C -0.996 175.287 176.300 -0.028 0.000 1.198 107 D CA -0.398 53.581 54.000 -0.035 0.000 0.739 107 D CB 1.039 41.815 40.800 -0.041 0.000 1.379 107 D HN -0.069 nan 8.370 nan 0.000 0.437 108 V N -0.225 119.677 119.914 -0.019 0.000 3.040 108 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 108 V C -0.654 175.439 176.094 -0.002 0.000 1.115 108 V CA -0.944 61.342 62.300 -0.022 0.000 0.998 108 V CB 2.086 33.894 31.823 -0.025 0.000 1.042 108 V HN 0.943 nan 8.190 nan 0.000 0.433 109 K N 0.577 120.973 120.400 -0.008 0.000 2.580 109 K HA 0.699 5.018 4.320 -0.000 0.000 0.258 109 K C -2.190 174.430 176.600 0.032 0.000 0.936 109 K CA -0.753 55.559 56.287 0.042 0.000 0.852 109 K CB 1.975 34.497 32.500 0.037 0.000 1.329 109 K HN 0.323 nan 8.250 nan 0.000 0.430 110 V N 3.974 123.941 119.914 0.088 0.000 2.398 110 V HA 0.509 4.629 4.120 -0.000 0.000 0.286 110 V C -0.209 175.977 176.094 0.153 0.000 1.026 110 V CA -0.673 61.675 62.300 0.079 0.000 0.868 110 V CB 1.093 32.951 31.823 0.059 0.000 0.982 110 V HN 0.684 nan 8.190 nan 0.000 0.443 111 I N 3.945 124.595 120.570 0.133 0.000 2.433 111 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 111 I C -0.181 176.047 176.117 0.185 0.000 1.001 111 I CA -0.569 60.843 61.300 0.188 0.000 1.119 111 I CB 1.660 39.740 38.000 0.134 0.000 1.289 111 I HN 0.653 nan 8.210 nan 0.000 0.438 112 H N 6.307 125.461 119.070 0.139 0.000 2.562 112 H HA 0.493 5.049 4.556 -0.000 0.000 0.314 112 H C -1.464 173.948 175.328 0.142 0.000 1.079 112 H CA -0.422 55.701 56.048 0.125 0.000 1.349 112 H CB 1.468 31.292 29.762 0.104 0.000 1.432 112 H HN 0.294 nan 8.280 nan 0.000 0.479 113 V N 5.860 125.580 119.914 -0.323 0.000 2.513 113 V HA 0.250 4.370 4.120 -0.000 0.000 0.299 113 V C -0.327 175.662 176.094 -0.174 0.000 1.035 113 V CA -0.692 61.511 62.300 -0.162 0.000 0.889 113 V CB 1.868 33.649 31.823 -0.070 0.000 0.988 113 V HN 0.771 nan 8.190 nan 0.000 0.440 114 E N 3.713 123.894 120.200 -0.032 0.000 2.281 114 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 114 E C -0.858 175.769 176.600 0.045 0.000 0.893 114 E CA -0.631 55.801 56.400 0.053 0.000 0.798 114 E CB 1.605 31.374 29.700 0.115 0.000 1.245 114 E HN 0.726 nan 8.360 nan 0.000 0.410 115 N N 1.719 120.435 118.700 0.026 0.000 2.671 115 N HA -0.206 4.533 4.740 -0.000 0.000 0.261 115 N C 0.749 176.271 175.510 0.020 0.000 1.053 115 N CA 1.175 54.239 53.050 0.022 0.000 0.732 115 N CB -0.965 37.547 38.487 0.042 0.000 0.887 115 N HN 1.003 nan 8.380 nan 0.000 0.546 116 G N -0.869 107.932 108.800 0.002 0.000 2.280 116 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.282 116 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.282 116 G C 0.254 175.188 174.900 0.058 0.000 1.000 116 G CA 1.393 46.501 45.100 0.013 0.000 0.751 116 G HN 0.613 nan 8.290 nan 0.000 0.515 117 T N 0.218 114.814 114.554 0.071 0.000 2.908 117 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 117 T C 0.215 174.978 174.700 0.106 0.000 1.034 117 T CA -0.669 61.497 62.100 0.111 0.000 1.010 117 T CB 1.740 70.674 68.868 0.111 0.000 1.068 117 T HN 0.219 nan 8.240 nan 0.000 0.481 118 M N 2.976 122.652 119.600 0.127 0.000 2.201 118 M HA 0.189 4.669 4.480 -0.000 0.000 0.345 118 M C 0.603 177.008 176.300 0.175 0.000 1.352 118 M CA 0.162 55.547 55.300 0.143 0.000 1.218 118 M CB 0.123 32.797 32.600 0.123 0.000 1.512 118 M HN 0.682 nan 8.290 nan 0.000 0.447 119 T N 4.059 118.735 114.554 0.203 0.000 2.668 119 T HA -0.003 4.347 4.350 -0.000 0.000 0.258 119 T C 0.599 175.443 174.700 0.240 0.000 1.051 119 T CA 1.197 63.442 62.100 0.241 0.000 1.155 119 T CB -0.014 69.095 68.868 0.401 0.000 0.864 119 T HN 0.726 nan 8.240 nan 0.000 0.413 120 N N -0.336 118.535 118.700 0.285 0.000 2.525 120 N HA 0.534 5.274 4.740 -0.000 0.000 0.270 120 N C -1.862 173.834 175.510 0.309 0.000 1.321 120 N CA -1.064 52.114 53.050 0.213 0.000 0.797 120 N CB 1.589 40.120 38.487 0.074 0.000 1.529 120 N HN 0.232 nan 8.380 nan 0.000 0.491 121 F N -0.904 119.087 119.950 0.068 0.000 2.744 121 F HA 0.604 5.131 4.527 -0.000 0.000 0.311 121 F C -1.737 174.082 175.800 0.031 0.000 1.144 121 F CA -0.783 57.251 58.000 0.056 0.000 0.938 121 F CB 1.285 40.319 39.000 0.056 0.000 1.292 121 F HN 0.408 nan 8.300 nan 0.000 0.444 122 Q N 3.062 122.887 119.800 0.042 0.000 2.347 122 Q HA 0.744 5.083 4.340 -0.000 0.000 0.271 122 Q C -1.234 174.878 176.000 0.187 0.000 1.064 122 Q CA -0.698 55.075 55.803 -0.049 0.000 0.800 122 Q CB 2.406 31.117 28.738 -0.045 0.000 1.304 122 Q HN 0.921 nan 8.270 nan 0.000 0.438 123 M N 1.615 121.323 119.600 0.181 0.000 2.484 123 M HA 0.666 5.146 4.480 -0.000 0.000 0.289 123 M C -1.834 174.519 176.300 0.089 0.000 1.206 123 M CA -0.814 54.592 55.300 0.177 0.000 0.892 123 M CB 2.227 34.990 32.600 0.272 0.000 1.712 123 M HN 0.512 nan 8.290 nan 0.000 0.462 124 N N 1.571 120.300 118.700 0.048 0.000 2.424 124 N HA 0.344 5.084 4.740 -0.000 0.000 0.271 124 N C -1.197 174.322 175.510 0.014 0.000 0.985 124 N CA -0.133 52.929 53.050 0.019 0.000 0.921 124 N CB 1.514 39.997 38.487 -0.006 0.000 1.149 124 N HN 0.883 nan 8.380 nan 0.000 0.492 125 D N 2.213 122.621 120.400 0.014 0.000 2.498 125 D HA 0.165 4.805 4.640 -0.000 0.000 0.223 125 D C 0.354 176.649 176.300 -0.009 0.000 1.125 125 D CA 0.483 54.485 54.000 0.003 0.000 0.835 125 D CB 0.756 41.570 40.800 0.023 0.000 1.086 125 D HN 0.534 nan 8.370 nan 0.000 0.510 126 K N -0.352 120.045 120.400 -0.005 0.000 2.287 126 K HA 0.151 4.471 4.320 -0.000 0.000 0.199 126 K C 0.894 177.484 176.600 -0.017 0.000 1.061 126 K CA 0.040 56.321 56.287 -0.010 0.000 0.976 126 K CB 0.760 33.258 32.500 -0.004 0.000 0.898 126 K HN -0.046 nan 8.250 nan 0.000 0.492 127 C N 1.585 120.874 119.300 -0.019 0.000 2.347 127 C HA 0.493 4.953 4.460 -0.000 0.000 0.353 127 C C 1.669 176.648 174.990 -0.018 0.000 1.273 127 C CA -0.572 58.432 59.018 -0.024 0.000 1.861 127 C CB 0.195 27.916 27.740 -0.031 0.000 2.420 127 C HN 0.572 nan 8.230 nan 0.000 0.542 128 A N 4.632 127.450 122.820 -0.004 0.000 2.168 128 A HA 0.352 4.672 4.320 -0.000 0.000 0.215 128 A C 1.343 178.964 177.584 0.061 0.000 1.152 128 A CA 1.052 53.106 52.037 0.028 0.000 0.716 128 A CB -0.529 18.496 19.000 0.041 0.000 0.794 128 A HN 1.358 nan 8.150 nan 0.000 0.465 129 A N -1.495 121.325 122.820 -0.001 0.000 2.498 129 A HA 0.447 4.767 4.320 -0.000 0.000 0.239 129 A C 1.722 179.190 177.584 -0.195 0.000 1.068 129 A CA 0.513 52.466 52.037 -0.140 0.000 0.766 129 A CB -0.521 18.369 19.000 -0.182 0.000 1.003 129 A HN 1.924 nan 8.150 nan 0.000 0.497 130 G N 1.036 109.608 108.800 -0.381 0.000 2.212 130 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.266 130 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.266 130 G C 0.721 175.587 174.900 -0.057 0.000 0.978 130 G CA 1.607 46.576 45.100 -0.218 0.000 0.632 130 G HN 2.138 nan 8.290 nan 0.000 0.537 131 T N -2.600 111.963 114.554 0.014 0.000 2.862 131 T HA 0.595 4.945 4.350 -0.000 0.000 0.276 131 T C 1.734 176.491 174.700 0.095 0.000 0.974 131 T CA 0.489 62.612 62.100 0.039 0.000 0.966 131 T CB 1.530 70.414 68.868 0.027 0.000 1.072 131 T HN 1.105 nan 8.240 nan 0.000 0.538 132 G N -0.060 108.772 108.800 0.053 0.000 2.509 132 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 132 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 132 G C 1.585 176.520 174.900 0.059 0.000 1.124 132 G CA 0.298 45.431 45.100 0.054 0.000 0.776 132 G HN 0.686 nan 8.290 nan 0.000 0.547 133 R N 0.080 120.615 120.500 0.059 0.000 2.148 133 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 133 R C 1.913 178.251 176.300 0.063 0.000 1.088 133 R CA 0.668 56.792 56.100 0.040 0.000 0.985 133 R CB -0.871 29.445 30.300 0.025 0.000 0.880 133 R HN 0.327 nan 8.270 nan 0.000 0.451 134 F N 0.452 120.390 119.950 -0.020 0.000 2.075 134 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 134 F C 1.592 177.390 175.800 -0.004 0.000 1.113 134 F CA 1.612 59.603 58.000 -0.014 0.000 1.218 134 F CB -0.356 38.640 39.000 -0.008 0.000 0.984 134 F HN 0.004 nan 8.300 nan 0.000 0.472 135 L N -0.018 121.237 121.223 0.054 0.000 2.127 135 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 135 L C 2.173 178.992 176.870 -0.085 0.000 1.089 135 L CA 1.285 56.111 54.840 -0.023 0.000 0.757 135 L CB -0.833 41.278 42.059 0.086 0.000 0.899 135 L HN 0.198 nan 8.230 nan 0.000 0.434 136 D N -0.141 120.221 120.400 -0.064 0.000 2.077 136 D HA -0.132 4.507 4.640 -0.000 0.000 0.196 136 D C 2.305 178.545 176.300 -0.101 0.000 0.986 136 D CA 1.280 55.242 54.000 -0.063 0.000 0.829 136 D CB -0.110 40.667 40.800 -0.039 0.000 0.983 136 D HN 0.090 nan 8.370 nan 0.000 0.453 137 V N 1.609 121.445 119.914 -0.130 0.000 2.546 137 V HA -0.253 3.867 4.120 -0.000 0.000 0.254 137 V C 2.324 178.304 176.094 -0.191 0.000 1.076 137 V CA 1.195 63.406 62.300 -0.148 0.000 1.087 137 V CB -0.330 31.398 31.823 -0.159 0.000 0.674 137 V HN 0.230 nan 8.190 nan 0.000 0.470 138 M N -0.575 118.865 119.600 -0.267 0.000 2.287 138 M HA 0.127 4.607 4.480 -0.000 0.000 0.266 138 M C 2.402 178.612 176.300 -0.149 0.000 1.079 138 M CA 1.710 56.858 55.300 -0.254 0.000 1.146 138 M CB -1.468 30.912 32.600 -0.368 0.000 1.374 138 M HN 0.349 nan 8.290 nan 0.000 0.435 139 A N 0.978 123.727 122.820 -0.118 0.000 1.972 139 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 139 A C 2.142 179.688 177.584 -0.063 0.000 1.169 139 A CA 1.856 53.849 52.037 -0.074 0.000 0.635 139 A CB -0.922 18.048 19.000 -0.051 0.000 0.810 139 A HN 0.580 nan 8.150 nan 0.000 0.446 140 N N 0.487 119.147 118.700 -0.068 0.000 2.080 140 N HA -0.138 4.602 4.740 -0.000 0.000 0.189 140 N C 1.633 177.113 175.510 -0.051 0.000 1.036 140 N CA 1.809 54.827 53.050 -0.053 0.000 0.846 140 N CB -0.213 38.242 38.487 -0.052 0.000 1.015 140 N HN 0.323 nan 8.380 nan 0.000 0.423 141 I N 1.806 122.338 120.570 -0.064 0.000 2.226 141 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 141 I C 2.328 178.416 176.117 -0.048 0.000 1.100 141 I CA 0.736 62.004 61.300 -0.054 0.000 1.374 141 I CB -1.315 36.648 38.000 -0.063 0.000 1.057 141 I HN 0.188 nan 8.210 nan 0.000 0.413 142 L N 0.276 121.465 121.223 -0.057 0.000 2.362 142 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 142 L C 0.362 177.210 176.870 -0.037 0.000 1.134 142 L CA 0.458 55.269 54.840 -0.049 0.000 0.807 142 L CB -0.514 41.509 42.059 -0.060 0.000 0.927 142 L HN 0.349 nan 8.230 nan 0.000 0.447 143 E N -0.133 120.045 120.200 -0.036 0.000 2.257 143 E HA -0.160 4.190 4.350 -0.000 0.000 0.217 143 E C -0.915 175.670 176.600 -0.024 0.000 1.248 143 E CA -0.060 56.323 56.400 -0.027 0.000 0.691 143 E CB -1.444 28.243 29.700 -0.021 0.000 1.185 143 E HN 0.225 nan 8.360 nan 0.000 0.377 144 V N -0.094 119.803 119.914 -0.027 0.000 3.160 144 V HA 0.375 4.495 4.120 -0.000 0.000 0.310 144 V C 0.095 176.177 176.094 -0.020 0.000 1.181 144 V CA -1.080 61.207 62.300 -0.022 0.000 1.047 144 V CB 2.318 34.126 31.823 -0.026 0.000 1.068 144 V HN 0.093 nan 8.190 nan 0.000 0.441 145 K N 0.568 120.960 120.400 -0.013 0.000 2.258 145 K HA 0.386 4.705 4.320 -0.000 0.000 0.284 145 K C 0.795 177.389 176.600 -0.009 0.000 1.051 145 K CA -0.395 55.886 56.287 -0.010 0.000 0.923 145 K CB 1.751 34.249 32.500 -0.003 0.000 1.046 145 K HN 0.463 nan 8.250 nan 0.000 0.474 146 V N 1.880 121.787 119.914 -0.011 0.000 2.428 146 V HA -0.300 3.820 4.120 -0.000 0.000 0.255 146 V C 1.709 177.798 176.094 -0.008 0.000 1.080 146 V CA 2.365 64.661 62.300 -0.008 0.000 1.083 146 V CB -0.641 31.176 31.823 -0.010 0.000 0.665 146 V HN 0.844 nan 8.190 nan 0.000 0.461 147 S N -1.627 114.068 115.700 -0.009 0.000 2.631 147 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 147 S C 1.042 175.634 174.600 -0.014 0.000 0.958 147 S CA 0.348 58.540 58.200 -0.013 0.000 0.920 147 S CB 0.047 63.247 63.200 0.000 0.000 0.776 147 S HN 0.583 nan 8.310 nan 0.000 0.517 148 D N 0.766 121.160 120.400 -0.010 0.000 2.422 148 D HA 0.240 4.880 4.640 -0.000 0.000 0.218 148 D C 1.559 177.854 176.300 -0.009 0.000 1.047 148 D CA -0.003 53.995 54.000 -0.003 0.000 0.885 148 D CB -0.123 40.679 40.800 0.004 0.000 1.035 148 D HN 0.161 nan 8.370 nan 0.000 0.502 149 L N 1.979 123.203 121.223 0.002 0.000 2.010 149 L HA -0.256 4.084 4.340 -0.000 0.000 0.219 149 L C 2.490 179.408 176.870 0.079 0.000 1.077 149 L CA 1.977 56.846 54.840 0.048 0.000 0.773 149 L CB -1.192 40.952 42.059 0.142 0.000 0.892 149 L HN -0.015 nan 8.230 nan 0.000 0.436 150 A N -0.967 121.805 122.820 -0.080 0.000 1.873 150 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 150 A C 2.223 179.639 177.584 -0.280 0.000 1.193 150 A CA 2.116 53.906 52.037 -0.413 0.000 0.629 150 A CB -0.696 17.698 19.000 -1.011 0.000 0.826 150 A HN 0.572 nan 8.150 nan 0.000 0.447 151 E N -0.378 119.761 120.200 -0.103 0.000 2.077 151 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 151 E C 2.030 178.695 176.600 0.108 0.000 0.989 151 E CA 1.215 57.693 56.400 0.130 0.000 0.800 151 E CB -0.299 29.472 29.700 0.117 0.000 0.746 151 E HN 0.650 nan 8.360 nan 0.000 0.452 152 L N 0.130 121.385 121.223 0.054 0.000 1.988 152 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 152 L C 2.670 179.566 176.870 0.043 0.000 1.071 152 L CA 1.220 56.083 54.840 0.038 0.000 0.744 152 L CB -0.851 41.211 42.059 0.005 0.000 0.893 152 L HN 0.234 nan 8.230 nan 0.000 0.433 153 G N -0.273 108.548 108.800 0.036 0.000 2.485 153 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.221 153 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.221 153 G C 1.627 176.588 174.900 0.100 0.000 1.115 153 G CA 0.843 45.963 45.100 0.033 0.000 0.751 153 G HN 0.490 nan 8.290 nan 0.000 0.567 154 A N 0.156 123.067 122.820 0.152 0.000 2.172 154 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 154 A C 2.151 179.799 177.584 0.106 0.000 1.154 154 A CA 1.463 53.606 52.037 0.176 0.000 0.701 154 A CB -0.163 19.003 19.000 0.276 0.000 0.789 154 A HN 0.430 nan 8.150 nan 0.000 0.465 155 K N -0.066 120.381 120.400 0.078 0.000 2.367 155 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 155 K C 0.679 177.301 176.600 0.037 0.000 1.027 155 K CA 0.097 56.415 56.287 0.052 0.000 1.075 155 K CB 0.275 32.801 32.500 0.042 0.000 0.845 155 K HN 0.285 nan 8.250 nan 0.000 0.529 156 S N 0.595 116.316 115.700 0.036 0.000 2.558 156 S HA -0.003 4.467 4.470 -0.000 0.000 0.288 156 S C 0.765 175.380 174.600 0.025 0.000 1.318 156 S CA 0.165 58.379 58.200 0.023 0.000 1.056 156 S CB 0.630 63.841 63.200 0.018 0.000 0.853 156 S HN 0.195 nan 8.310 nan 0.000 0.505 157 T N 4.369 118.934 114.554 0.018 0.000 2.958 157 T HA 0.237 4.587 4.350 -0.000 0.000 0.256 157 T C -0.224 174.484 174.700 0.014 0.000 0.983 157 T CA 0.084 62.194 62.100 0.017 0.000 0.924 157 T CB 0.203 69.079 68.868 0.014 0.000 1.136 157 T HN 0.520 nan 8.240 nan 0.000 0.506 158 K N 1.768 122.175 120.400 0.011 0.000 2.270 158 K HA 0.531 4.851 4.320 -0.000 0.000 0.255 158 K C -0.682 175.924 176.600 0.010 0.000 0.936 158 K CA -0.706 55.587 56.287 0.010 0.000 0.809 158 K CB 2.088 34.592 32.500 0.006 0.000 1.131 158 K HN -0.012 nan 8.250 nan 0.000 0.427 159 R N 1.541 122.048 120.500 0.012 0.000 2.267 159 R HA 0.252 4.592 4.340 -0.000 0.000 0.319 159 R C -0.662 175.645 176.300 0.011 0.000 1.067 159 R CA -0.458 55.650 56.100 0.013 0.000 0.936 159 R CB 0.661 30.970 30.300 0.015 0.000 1.006 159 R HN 0.214 nan 8.270 nan 0.000 0.452 160 V N 2.980 122.900 119.914 0.010 0.000 2.376 160 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 160 V C 0.011 176.115 176.094 0.016 0.000 1.015 160 V CA -0.810 61.495 62.300 0.009 0.000 0.834 160 V CB 1.539 33.364 31.823 0.002 0.000 1.001 160 V HN 0.909 nan 8.190 nan 0.000 0.428 161 A N 6.312 129.143 122.820 0.019 0.000 2.304 161 A HA 0.829 5.149 4.320 -0.000 0.000 0.301 161 A C -0.403 177.201 177.584 0.034 0.000 1.132 161 A CA -0.455 51.598 52.037 0.026 0.000 0.819 161 A CB 0.527 19.540 19.000 0.022 0.000 1.094 161 A HN 0.635 nan 8.150 nan 0.000 0.492 162 I N 3.204 123.804 120.570 0.050 0.000 2.388 162 I HA 0.114 4.284 4.170 -0.000 0.000 0.281 162 I C 1.423 177.579 176.117 0.064 0.000 1.046 162 I CA 0.067 61.410 61.300 0.070 0.000 1.187 162 I CB 0.399 38.469 38.000 0.117 0.000 1.351 162 I HN 0.826 nan 8.210 nan 0.000 0.472 163 S N 3.052 118.782 115.700 0.050 0.000 2.447 163 S HA -0.011 4.458 4.470 -0.000 0.000 0.233 163 S C 0.989 175.624 174.600 0.058 0.000 1.006 163 S CA 0.149 58.373 58.200 0.041 0.000 0.957 163 S CB -0.119 63.096 63.200 0.025 0.000 0.773 163 S HN 0.524 nan 8.310 nan 0.000 0.507 164 S N 2.148 117.902 115.700 0.090 0.000 2.510 164 S HA 0.249 4.719 4.470 -0.000 0.000 0.279 164 S C 1.025 175.701 174.600 0.127 0.000 1.284 164 S CA -0.234 58.049 58.200 0.139 0.000 1.059 164 S CB 1.162 64.489 63.200 0.211 0.000 0.901 164 S HN 0.553 nan 8.310 nan 0.000 0.491 165 T N 0.986 115.604 114.554 0.106 0.000 3.014 165 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 165 T C 1.014 175.733 174.700 0.031 0.000 1.078 165 T CA 0.152 62.273 62.100 0.035 0.000 1.135 165 T CB -0.085 68.798 68.868 0.026 0.000 0.895 165 T HN 0.712 nan 8.240 nan 0.000 0.480 166 C N 3.502 122.865 119.300 0.105 0.000 2.536 166 C HA 0.347 4.807 4.460 -0.000 0.000 0.396 166 C C 2.366 177.446 174.990 0.150 0.000 1.279 166 C CA -0.190 58.857 59.018 0.048 0.000 2.148 166 C CB 0.329 28.006 27.740 -0.104 0.000 2.584 166 C HN 0.643 nan 8.230 nan 0.000 0.579 167 T N 3.223 117.884 114.554 0.178 0.000 2.746 167 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 167 T C 1.689 176.429 174.700 0.066 0.000 1.039 167 T CA 1.784 64.055 62.100 0.285 0.000 1.142 167 T CB -0.449 68.552 68.868 0.222 0.000 0.866 167 T HN 0.637 nan 8.240 nan 0.000 0.444 168 V N 0.830 120.702 119.914 -0.068 0.000 2.295 168 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 168 V C 2.300 178.399 176.094 0.009 0.000 1.049 168 V CA 1.618 63.845 62.300 -0.122 0.000 1.024 168 V CB -0.946 30.696 31.823 -0.302 0.000 0.648 168 V HN 0.466 nan 8.190 nan 0.000 0.447 169 F N 0.512 120.491 119.950 0.048 0.000 2.146 169 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 169 F C 2.570 178.398 175.800 0.046 0.000 1.096 169 F CA 0.799 58.822 58.000 0.039 0.000 1.275 169 F CB -0.475 38.547 39.000 0.037 0.000 1.008 169 F HN 0.135 nan 8.300 nan 0.000 0.480 170 A N 0.010 122.984 122.820 0.257 0.000 2.019 170 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 170 A C 2.000 179.639 177.584 0.091 0.000 1.164 170 A CA 1.833 53.986 52.037 0.193 0.000 0.644 170 A CB -0.813 18.371 19.000 0.307 0.000 0.805 170 A HN 0.498 nan 8.150 nan 0.000 0.449 171 E N 0.081 120.314 120.200 0.054 0.000 2.051 171 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 171 E C 2.077 178.690 176.600 0.021 0.000 0.991 171 E CA 1.505 57.900 56.400 -0.009 0.000 0.799 171 E CB -0.150 29.536 29.700 -0.024 0.000 0.748 171 E HN 0.536 nan 8.360 nan 0.000 0.449 172 S N 0.641 116.381 115.700 0.067 0.000 2.370 172 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 172 S C 1.754 176.379 174.600 0.042 0.000 1.033 172 S CA 1.236 59.472 58.200 0.059 0.000 1.011 172 S CB -0.301 62.954 63.200 0.092 0.000 0.852 172 S HN 0.326 nan 8.310 nan 0.000 0.457 173 E N 0.578 120.813 120.200 0.058 0.000 2.049 173 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 173 E C 2.167 178.779 176.600 0.021 0.000 1.007 173 E CA 1.473 57.898 56.400 0.041 0.000 0.809 173 E CB -0.321 29.416 29.700 0.061 0.000 0.749 173 E HN 0.274 nan 8.360 nan 0.000 0.450 174 V N 1.607 121.528 119.914 0.012 0.000 2.324 174 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 174 V C 2.288 178.374 176.094 -0.013 0.000 1.060 174 V CA 1.648 63.941 62.300 -0.011 0.000 1.042 174 V CB -0.461 31.338 31.823 -0.040 0.000 0.650 174 V HN 0.280 nan 8.190 nan 0.000 0.450 175 I N -0.149 120.416 120.570 -0.008 0.000 2.179 175 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 175 I C 2.699 178.813 176.117 -0.004 0.000 1.088 175 I CA 1.950 63.246 61.300 -0.007 0.000 1.357 175 I CB -0.497 37.502 38.000 -0.001 0.000 1.051 175 I HN 0.330 nan 8.210 nan 0.000 0.409 176 S N -0.019 115.682 115.700 0.002 0.000 2.402 176 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 176 S C 2.009 176.608 174.600 -0.001 0.000 1.021 176 S CA 1.197 59.398 58.200 0.001 0.000 0.974 176 S CB -0.122 63.080 63.200 0.004 0.000 0.800 176 S HN 0.347 nan 8.310 nan 0.000 0.484 177 Q N 0.445 120.244 119.800 -0.001 0.000 2.369 177 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 177 Q C 1.908 177.904 176.000 -0.007 0.000 0.963 177 Q CA 0.609 56.410 55.803 -0.003 0.000 0.894 177 Q CB -0.229 28.507 28.738 -0.003 0.000 0.965 177 Q HN 0.565 nan 8.270 nan 0.000 0.475 178 L N -0.717 120.501 121.223 -0.008 0.000 2.162 178 L HA -0.042 4.297 4.340 -0.000 0.000 0.205 178 L C 2.158 179.024 176.870 -0.007 0.000 1.086 178 L CA 0.530 55.364 54.840 -0.010 0.000 0.778 178 L CB -0.159 41.892 42.059 -0.013 0.000 0.928 178 L HN 0.019 nan 8.230 nan 0.000 0.446 179 S N -0.089 115.608 115.700 -0.006 0.000 2.399 179 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 179 S C 1.587 176.184 174.600 -0.004 0.000 1.022 179 S CA 1.010 59.207 58.200 -0.005 0.000 0.983 179 S CB -0.089 63.108 63.200 -0.004 0.000 0.803 179 S HN 0.285 nan 8.310 nan 0.000 0.480 180 K N 0.818 121.216 120.400 -0.004 0.000 2.505 180 K HA 0.202 4.522 4.320 -0.000 0.000 0.192 180 K C 1.245 177.843 176.600 -0.004 0.000 1.025 180 K CA 0.554 56.839 56.287 -0.003 0.000 1.086 180 K CB -0.586 31.912 32.500 -0.003 0.000 0.840 180 K HN 0.440 nan 8.250 nan 0.000 0.514 181 G N 1.950 110.748 108.800 -0.005 0.000 2.160 181 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.251 181 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.251 181 G C 0.079 174.976 174.900 -0.005 0.000 1.008 181 G CA 0.623 45.720 45.100 -0.005 0.000 0.724 181 G HN 0.283 nan 8.290 nan 0.000 0.514 182 T N 0.995 115.546 114.554 -0.006 0.000 2.901 182 T HA 0.363 4.713 4.350 -0.000 0.000 0.301 182 T C 0.412 175.107 174.700 -0.010 0.000 1.012 182 T CA 0.013 62.109 62.100 -0.007 0.000 1.135 182 T CB 1.558 70.422 68.868 -0.007 0.000 0.936 182 T HN 0.322 nan 8.240 nan 0.000 0.539 183 D N 1.561 121.956 120.400 -0.009 0.000 2.443 183 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 183 D C 1.115 177.405 176.300 -0.018 0.000 1.136 183 D CA 0.010 54.004 54.000 -0.011 0.000 0.879 183 D CB 0.840 41.636 40.800 -0.007 0.000 1.195 183 D HN 0.433 nan 8.370 nan 0.000 0.443 184 K N 2.943 123.331 120.400 -0.021 0.000 2.057 184 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 184 K C 1.984 178.559 176.600 -0.041 0.000 1.049 184 K CA 0.705 56.973 56.287 -0.033 0.000 0.931 184 K CB 0.004 32.485 32.500 -0.031 0.000 0.714 184 K HN 0.485 nan 8.250 nan 0.000 0.440 185 I N 2.347 122.901 120.570 -0.028 0.000 2.185 185 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 185 I C 1.663 177.759 176.117 -0.035 0.000 1.088 185 I CA 1.740 63.025 61.300 -0.026 0.000 1.347 185 I CB -1.179 36.818 38.000 -0.005 0.000 1.041 185 I HN 0.221 nan 8.210 nan 0.000 0.415 186 D N 0.503 120.888 120.400 -0.026 0.000 2.162 186 D HA -0.027 4.613 4.640 -0.000 0.000 0.203 186 D C 2.433 178.711 176.300 -0.037 0.000 0.967 186 D CA 0.828 54.815 54.000 -0.022 0.000 0.840 186 D CB 0.051 40.845 40.800 -0.010 0.000 0.972 186 D HN 0.342 nan 8.370 nan 0.000 0.482 187 I N 0.889 121.433 120.570 -0.044 0.000 2.286 187 I HA -0.201 3.968 4.170 -0.000 0.000 0.248 187 I C 2.436 178.498 176.117 -0.091 0.000 1.115 187 I CA 0.641 61.912 61.300 -0.049 0.000 1.392 187 I CB -0.083 37.889 38.000 -0.046 0.000 1.065 187 I HN -0.047 nan 8.210 nan 0.000 0.418 188 I N 0.934 121.421 120.570 -0.139 0.000 2.133 188 I HA -0.280 3.890 4.170 -0.000 0.000 0.238 188 I C 2.827 178.700 176.117 -0.407 0.000 1.074 188 I CA 1.430 62.560 61.300 -0.282 0.000 1.342 188 I CB -0.403 37.431 38.000 -0.276 0.000 1.053 188 I HN 0.156 nan 8.210 nan 0.000 0.404 189 A N 0.730 123.409 122.820 -0.236 0.000 2.032 189 A HA -0.189 4.130 4.320 -0.000 0.000 0.221 189 A C 2.334 179.896 177.584 -0.037 0.000 1.165 189 A CA 2.024 53.999 52.037 -0.104 0.000 0.645 189 A CB -1.378 17.621 19.000 -0.002 0.000 0.807 189 A HN 0.533 nan 8.150 nan 0.000 0.453 190 G N -0.166 108.608 108.800 -0.045 0.000 2.394 190 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 190 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 190 G C 1.497 176.427 174.900 0.050 0.000 1.165 190 G CA 0.955 46.062 45.100 0.011 0.000 0.784 190 G HN 0.482 nan 8.290 nan 0.000 0.535 191 I N 0.048 120.628 120.570 0.017 0.000 2.286 191 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 191 I C 2.486 178.757 176.117 0.256 0.000 1.115 191 I CA 1.091 62.479 61.300 0.146 0.000 1.392 191 I CB -0.393 37.625 38.000 0.031 0.000 1.065 191 I HN 0.287 nan 8.210 nan 0.000 0.418 192 H N 0.397 119.528 119.070 0.102 0.000 2.326 192 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 192 H C 2.429 177.786 175.328 0.049 0.000 1.081 192 H CA 0.877 56.967 56.048 0.071 0.000 1.334 192 H CB 0.073 29.856 29.762 0.035 0.000 1.385 192 H HN 0.224 nan 8.280 nan 0.000 0.504 193 R N 0.133 120.736 120.500 0.171 0.000 2.120 193 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 193 R C 2.622 178.952 176.300 0.051 0.000 1.123 193 R CA 1.047 57.201 56.100 0.089 0.000 0.975 193 R CB -0.245 30.095 30.300 0.066 0.000 0.866 193 R HN 0.144 nan 8.270 nan 0.000 0.446 194 S N 0.450 116.192 115.700 0.069 0.000 2.368 194 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 194 S C 2.006 176.530 174.600 -0.126 0.000 1.030 194 S CA 1.241 59.443 58.200 0.003 0.000 0.999 194 S CB -0.050 63.211 63.200 0.101 0.000 0.844 194 S HN 0.117 nan 8.310 nan 0.000 0.459 195 V N 2.071 121.942 119.914 -0.072 0.000 2.307 195 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 195 V C 2.882 178.924 176.094 -0.087 0.000 1.045 195 V CA 1.632 63.846 62.300 -0.143 0.000 1.024 195 V CB -1.433 30.406 31.823 0.026 0.000 0.651 195 V HN 0.598 nan 8.190 nan 0.000 0.449 196 A N -0.090 122.714 122.820 -0.026 0.000 1.917 196 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 196 A C 2.494 180.055 177.584 -0.038 0.000 1.182 196 A CA 2.489 54.512 52.037 -0.023 0.000 0.633 196 A CB -0.875 18.126 19.000 0.003 0.000 0.819 196 A HN 0.507 nan 8.150 nan 0.000 0.448 197 S N -0.613 115.061 115.700 -0.043 0.000 2.374 197 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 197 S C 2.180 176.742 174.600 -0.064 0.000 1.037 197 S CA 1.383 59.555 58.200 -0.046 0.000 1.024 197 S CB -0.325 62.848 63.200 -0.044 0.000 0.861 197 S HN 0.515 nan 8.310 nan 0.000 0.456 198 R N 0.792 121.231 120.500 -0.101 0.000 2.075 198 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 198 R C 2.332 178.589 176.300 -0.073 0.000 1.126 198 R CA 0.806 56.844 56.100 -0.104 0.000 0.963 198 R CB -1.423 28.778 30.300 -0.165 0.000 0.858 198 R HN 0.350 nan 8.270 nan 0.000 0.435 199 V N 1.795 121.668 119.914 -0.068 0.000 2.255 199 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 199 V C 2.447 178.520 176.094 -0.034 0.000 1.051 199 V CA 1.746 64.018 62.300 -0.046 0.000 1.018 199 V CB -0.463 31.335 31.823 -0.042 0.000 0.641 199 V HN 0.217 nan 8.190 nan 0.000 0.445 200 I N 0.604 121.154 120.570 -0.033 0.000 2.315 200 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 200 I C 2.522 178.624 176.117 -0.026 0.000 1.125 200 I CA 1.600 62.885 61.300 -0.025 0.000 1.392 200 I CB -0.996 36.991 38.000 -0.022 0.000 1.065 200 I HN 0.447 nan 8.210 nan 0.000 0.424 201 G N 1.334 110.115 108.800 -0.032 0.000 2.459 201 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 201 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 201 G C 1.583 176.466 174.900 -0.028 0.000 1.183 201 G CA 0.331 45.412 45.100 -0.031 0.000 0.776 201 G HN 0.142 nan 8.290 nan 0.000 0.552 202 L N 1.126 122.333 121.223 -0.027 0.000 2.017 202 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 202 L C 3.446 180.308 176.870 -0.014 0.000 1.073 202 L CA 1.874 56.703 54.840 -0.019 0.000 0.745 202 L CB -1.506 40.548 42.059 -0.009 0.000 0.894 202 L HN 0.354 nan 8.230 nan 0.000 0.432 203 A N 0.493 123.307 122.820 -0.010 0.000 1.940 203 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 203 A C 1.988 179.567 177.584 -0.008 0.000 1.190 203 A CA 2.197 54.232 52.037 -0.003 0.000 0.647 203 A CB -0.670 18.326 19.000 -0.006 0.000 0.821 203 A HN 0.517 nan 8.150 nan 0.000 0.457 204 N N -0.589 118.101 118.700 -0.017 0.000 2.381 204 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 204 N C 1.443 176.935 175.510 -0.030 0.000 1.025 204 N CA 0.727 53.764 53.050 -0.022 0.000 0.888 204 N CB -0.343 38.131 38.487 -0.022 0.000 0.965 204 N HN 0.379 nan 8.380 nan 0.000 0.438 205 R N 0.285 120.764 120.500 -0.034 0.000 2.280 205 R HA 0.089 4.429 4.340 -0.000 0.000 0.207 205 R C 1.437 177.703 176.300 -0.056 0.000 1.043 205 R CA 0.254 56.325 56.100 -0.048 0.000 1.006 205 R CB -0.214 30.052 30.300 -0.056 0.000 0.885 205 R HN 0.163 nan 8.270 nan 0.000 0.467 206 V N -1.291 118.599 119.914 -0.040 0.000 3.151 206 V HA 0.286 4.406 4.120 -0.000 0.000 0.241 206 V C 0.653 176.718 176.094 -0.048 0.000 1.173 206 V CA 0.729 63.007 62.300 -0.036 0.000 1.154 206 V CB 0.355 32.188 31.823 0.016 0.000 0.898 206 V HN 0.457 nan 8.190 nan 0.000 0.473 207 G N 1.234 110.019 108.800 -0.026 0.000 3.338 207 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 207 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 207 G C -0.848 174.061 174.900 0.015 0.000 1.053 207 G CA -0.744 44.341 45.100 -0.026 0.000 0.852 207 G HN 0.197 nan 8.290 nan 0.000 0.545 208 I N 2.383 122.962 120.570 0.015 0.000 2.406 208 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 208 I C 1.134 177.279 176.117 0.046 0.000 1.101 208 I CA -0.048 61.273 61.300 0.034 0.000 1.334 208 I CB 0.922 38.929 38.000 0.012 0.000 1.421 208 I HN 0.429 nan 8.210 nan 0.000 0.513 209 V N 6.277 126.251 119.914 0.101 0.000 3.134 209 V HA 0.264 4.384 4.120 -0.000 0.000 0.313 209 V C 0.714 176.859 176.094 0.085 0.000 1.069 209 V CA -1.205 61.156 62.300 0.102 0.000 1.048 209 V CB 1.243 33.190 31.823 0.207 0.000 1.119 209 V HN 0.556 nan 8.190 nan 0.000 0.461 210 K N 1.165 121.605 120.400 0.068 0.000 2.527 210 K HA -0.023 4.297 4.320 -0.000 0.000 0.278 210 K C -0.097 176.575 176.600 0.120 0.000 0.981 210 K CA 0.681 57.015 56.287 0.078 0.000 1.009 210 K CB -0.081 32.462 32.500 0.071 0.000 0.895 210 K HN 0.757 nan 8.250 nan 0.000 0.493 211 D N 1.130 121.555 120.400 0.041 0.000 3.437 211 D HA -0.147 4.493 4.640 -0.000 0.000 0.243 211 D C -1.039 175.217 176.300 -0.074 0.000 1.104 211 D CA 0.395 54.381 54.000 -0.023 0.000 1.009 211 D CB -0.398 40.408 40.800 0.011 0.000 0.937 211 D HN 0.078 nan 8.370 nan 0.000 0.417 212 V N 1.444 121.293 119.914 -0.107 0.000 2.546 212 V HA 0.510 4.630 4.120 -0.000 0.000 0.284 212 V C 0.899 176.822 176.094 -0.284 0.000 1.050 212 V CA -0.574 61.647 62.300 -0.131 0.000 0.981 212 V CB 1.792 33.566 31.823 -0.082 0.000 0.990 212 V HN 0.278 nan 8.190 nan 0.000 0.474 213 V N 2.838 122.556 119.914 -0.326 0.000 2.789 213 V HA 0.690 4.809 4.120 -0.000 0.000 0.311 213 V C -0.563 175.361 176.094 -0.283 0.000 1.073 213 V CA -0.885 61.077 62.300 -0.564 0.000 0.921 213 V CB 1.885 33.075 31.823 -1.055 0.000 1.009 213 V HN 0.878 nan 8.190 nan 0.000 0.426 214 M N 3.560 123.024 119.600 -0.227 0.000 2.238 214 M HA 0.655 5.135 4.480 -0.000 0.000 0.350 214 M C -0.481 175.842 176.300 0.039 0.000 1.138 214 M CA 0.269 55.526 55.300 -0.071 0.000 1.040 214 M CB 1.472 34.042 32.600 -0.049 0.000 1.639 214 M HN 0.984 nan 8.290 nan 0.000 0.451 215 T N 2.960 117.547 114.554 0.056 0.000 2.916 215 T HA 0.902 5.251 4.350 -0.000 0.000 0.292 215 T C -0.550 174.187 174.700 0.062 0.000 1.055 215 T CA 0.188 62.366 62.100 0.130 0.000 1.009 215 T CB 1.857 70.840 68.868 0.192 0.000 1.118 215 T HN 1.099 nan 8.240 nan 0.000 0.497 216 G N 0.157 109.018 108.800 0.102 0.000 2.541 216 G HA2 0.211 4.171 3.960 -0.000 0.000 0.686 216 G HA3 0.211 4.171 3.960 -0.000 0.000 0.686 216 G C 0.748 175.660 174.900 0.020 0.000 1.286 216 G CA 0.011 45.142 45.100 0.052 0.000 0.894 216 G HN 1.031 nan 8.290 nan 0.000 0.575 217 G N -1.072 107.722 108.800 -0.010 0.000 2.421 217 G HA2 0.105 4.065 3.960 -0.000 0.000 0.216 217 G HA3 0.105 4.065 3.960 -0.000 0.000 0.216 217 G C 1.919 176.810 174.900 -0.014 0.000 1.171 217 G CA 2.255 47.338 45.100 -0.028 0.000 0.775 217 G HN 1.515 nan 8.290 nan 0.000 0.543 218 V N 1.785 121.691 119.914 -0.013 0.000 2.828 218 V HA -0.133 3.987 4.120 -0.000 0.000 0.260 218 V C 3.205 179.286 176.094 -0.023 0.000 1.101 218 V CA 1.461 63.748 62.300 -0.021 0.000 1.123 218 V CB -0.878 30.935 31.823 -0.017 0.000 0.704 218 V HN 0.485 nan 8.190 nan 0.000 0.493 219 A N -0.187 122.634 122.820 0.002 0.000 1.948 219 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 219 A C 2.211 179.816 177.584 0.034 0.000 1.177 219 A CA 2.160 54.211 52.037 0.025 0.000 0.636 219 A CB -0.449 18.591 19.000 0.067 0.000 0.815 219 A HN 0.621 nan 8.150 nan 0.000 0.449 220 Q N -0.228 119.591 119.800 0.032 0.000 2.096 220 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 220 Q C 0.832 176.836 176.000 0.008 0.000 0.982 220 Q CA 0.859 56.690 55.803 0.048 0.000 0.850 220 Q CB -0.314 28.445 28.738 0.034 0.000 0.901 220 Q HN 0.638 nan 8.270 nan 0.000 0.422 221 N N 0.932 119.580 118.700 -0.086 0.000 2.383 221 N HA -0.118 4.622 4.740 -0.000 0.000 0.295 221 N C 0.025 175.394 175.510 -0.236 0.000 1.281 221 N CA 0.208 53.112 53.050 -0.242 0.000 1.048 221 N CB 0.135 38.472 38.487 -0.248 0.000 1.455 221 N HN 0.317 nan 8.380 nan 0.000 0.488 222 Y N 1.178 121.440 120.300 -0.064 0.000 2.574 222 Y HA 0.199 4.749 4.550 -0.000 0.000 0.294 222 Y C 1.861 177.712 175.900 -0.082 0.000 1.142 222 Y CA 0.356 58.425 58.100 -0.052 0.000 1.314 222 Y CB -0.665 37.789 38.460 -0.011 0.000 0.991 222 Y HN 0.250 nan 8.280 nan 0.000 0.555 223 G N 1.029 109.621 108.800 -0.346 0.000 2.414 223 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 223 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 223 G C 1.617 176.334 174.900 -0.305 0.000 1.188 223 G CA 1.432 46.386 45.100 -0.243 0.000 0.783 223 G HN 0.347 nan 8.290 nan 0.000 0.537 224 V N 0.956 120.537 119.914 -0.555 0.000 2.255 224 V HA -0.174 3.945 4.120 -0.000 0.000 0.247 224 V C 2.847 178.879 176.094 -0.104 0.000 1.051 224 V CA 2.066 64.192 62.300 -0.290 0.000 1.018 224 V CB -0.527 31.147 31.823 -0.250 0.000 0.641 224 V HN 0.309 nan 8.190 nan 0.000 0.445 225 R N 0.381 120.838 120.500 -0.073 0.000 2.103 225 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 225 R C 2.315 178.618 176.300 0.004 0.000 1.142 225 R CA 1.957 58.046 56.100 -0.019 0.000 0.960 225 R CB -0.913 29.395 30.300 0.013 0.000 0.858 225 R HN 0.573 nan 8.270 nan 0.000 0.439 226 G N -0.189 108.631 108.800 0.033 0.000 2.408 226 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.217 226 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.217 226 G C 1.526 176.447 174.900 0.036 0.000 1.150 226 G CA 0.762 45.891 45.100 0.049 0.000 0.776 226 G HN 0.476 nan 8.290 nan 0.000 0.542 227 A N 0.359 123.198 122.820 0.032 0.000 1.972 227 A HA 0.150 4.470 4.320 -0.000 0.000 0.219 227 A C 2.379 179.973 177.584 0.016 0.000 1.169 227 A CA 1.001 53.060 52.037 0.038 0.000 0.635 227 A CB -0.293 18.741 19.000 0.056 0.000 0.810 227 A HN 0.367 nan 8.150 nan 0.000 0.446 228 L N -0.959 120.264 121.223 0.001 0.000 2.109 228 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 228 L C 2.550 179.414 176.870 -0.008 0.000 1.086 228 L CA 1.305 56.139 54.840 -0.009 0.000 0.760 228 L CB -0.427 41.619 42.059 -0.021 0.000 0.910 228 L HN 0.475 nan 8.230 nan 0.000 0.437 229 E N -0.114 120.084 120.200 -0.005 0.000 2.106 229 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 229 E C 2.000 178.600 176.600 -0.000 0.000 0.984 229 E CA 1.042 57.438 56.400 -0.006 0.000 0.806 229 E CB 0.051 29.749 29.700 -0.003 0.000 0.750 229 E HN 0.513 nan 8.360 nan 0.000 0.458 230 E N 0.124 120.329 120.200 0.008 0.000 2.047 230 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 230 E C 2.197 178.800 176.600 0.005 0.000 0.987 230 E CA 0.923 57.328 56.400 0.010 0.000 0.799 230 E CB -0.199 29.513 29.700 0.019 0.000 0.752 230 E HN 0.290 nan 8.360 nan 0.000 0.449 231 G N 1.423 110.225 108.800 0.003 0.000 2.453 231 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 231 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 231 G C 1.518 176.416 174.900 -0.005 0.000 1.201 231 G CA 0.561 45.661 45.100 -0.001 0.000 0.784 231 G HN 0.090 nan 8.290 nan 0.000 0.545 232 L N 0.811 122.029 121.223 -0.008 0.000 2.478 232 L HA 0.199 4.539 4.340 -0.000 0.000 0.223 232 L C 2.066 178.931 176.870 -0.008 0.000 1.140 232 L CA 0.392 55.227 54.840 -0.009 0.000 0.842 232 L CB -0.577 41.475 42.059 -0.012 0.000 0.953 232 L HN 0.409 nan 8.230 nan 0.000 0.452 233 G N 1.420 110.217 108.800 -0.006 0.000 2.305 233 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.287 233 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.287 233 G C 0.068 174.964 174.900 -0.008 0.000 1.036 233 G CA 0.479 45.576 45.100 -0.005 0.000 0.887 233 G HN 0.326 nan 8.290 nan 0.000 0.505 234 V N -4.522 115.385 119.914 -0.012 0.000 3.049 234 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 234 V C 0.184 176.264 176.094 -0.025 0.000 1.148 234 V CA -1.861 60.430 62.300 -0.016 0.000 0.990 234 V CB 1.805 33.619 31.823 -0.016 0.000 1.039 234 V HN 0.267 nan 8.190 nan 0.000 0.430 235 E N 2.326 122.508 120.200 -0.030 0.000 2.415 235 E HA 0.250 4.600 4.350 -0.000 0.000 0.263 235 E C -0.947 175.610 176.600 -0.072 0.000 0.995 235 E CA 0.013 56.388 56.400 -0.043 0.000 0.915 235 E CB 0.738 30.413 29.700 -0.042 0.000 0.951 235 E HN 0.450 nan 8.360 nan 0.000 0.449 236 I N 4.199 124.722 120.570 -0.078 0.000 2.382 236 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 236 I C 0.240 176.268 176.117 -0.149 0.000 1.002 236 I CA -0.481 60.748 61.300 -0.117 0.000 1.135 236 I CB 1.147 39.099 38.000 -0.079 0.000 1.288 236 I HN 0.330 nan 8.210 nan 0.000 0.448 237 K N 3.500 123.728 120.400 -0.287 0.000 2.087 237 K HA 0.725 5.045 4.320 -0.000 0.000 0.255 237 K C -0.050 176.357 176.600 -0.322 0.000 0.988 237 K CA -0.583 55.502 56.287 -0.336 0.000 0.915 237 K CB 1.883 33.992 32.500 -0.651 0.000 1.043 237 K HN 0.568 nan 8.250 nan 0.000 0.457 238 T N -0.370 114.204 114.554 0.032 0.000 2.893 238 T HA 0.317 4.667 4.350 -0.000 0.000 0.337 238 T C -1.792 173.209 174.700 0.500 0.000 1.587 238 T CA -0.651 61.635 62.100 0.309 0.000 1.066 238 T CB 1.251 70.210 68.868 0.153 0.000 1.414 238 T HN 0.751 nan 8.240 nan 0.000 0.488 239 S N 2.687 118.687 115.700 0.499 0.000 2.661 239 S HA 0.742 5.212 4.470 -0.000 0.000 0.285 239 S C -2.285 172.428 174.600 0.190 0.000 1.138 239 S CA -1.174 57.188 58.200 0.270 0.000 0.855 239 S CB 1.415 64.686 63.200 0.119 0.000 1.136 239 S HN 0.464 nan 8.310 nan 0.000 0.484 240 P HA -0.021 nan 4.420 nan 0.000 0.216 240 P C 1.171 178.586 177.300 0.193 0.000 1.153 240 P CA 1.173 64.356 63.100 0.139 0.000 0.858 240 P CB -0.115 31.643 31.700 0.097 0.000 0.789 241 L N -1.667 119.654 121.223 0.162 0.000 2.633 241 L HA -0.050 4.290 4.340 -0.000 0.000 0.235 241 L C 2.261 179.278 176.870 0.244 0.000 1.163 241 L CA 0.362 55.342 54.840 0.233 0.000 0.859 241 L CB -0.981 41.123 42.059 0.075 0.000 0.973 241 L HN -0.034 nan 8.230 nan 0.000 0.451 242 A N 0.481 123.428 122.820 0.212 0.000 1.909 242 A HA -0.363 3.956 4.320 -0.000 0.000 0.221 242 A C 2.269 179.941 177.584 0.147 0.000 1.223 242 A CA 2.452 54.620 52.037 0.218 0.000 0.658 242 A CB -0.603 18.518 19.000 0.202 0.000 0.831 242 A HN 0.543 nan 8.150 nan 0.000 0.462 243 Q N -2.303 117.512 119.800 0.025 0.000 2.436 243 Q HA -0.079 4.261 4.340 -0.000 0.000 0.209 243 Q C 0.641 176.496 176.000 -0.242 0.000 0.965 243 Q CA 0.886 56.605 55.803 -0.140 0.000 0.910 243 Q CB -0.062 28.498 28.738 -0.296 0.000 0.980 243 Q HN 0.843 nan 8.270 nan 0.000 0.491 244 Y N -0.947 119.380 120.300 0.045 0.000 2.524 244 Y HA 0.168 4.718 4.550 -0.000 0.000 0.266 244 Y C 1.477 177.363 175.900 -0.023 0.000 1.180 244 Y CA -0.146 57.956 58.100 0.003 0.000 1.244 244 Y CB -0.032 38.419 38.460 -0.015 0.000 1.125 244 Y HN 0.246 nan 8.280 nan 0.000 0.524 245 N N 0.505 119.275 118.700 0.117 0.000 2.084 245 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 245 N C 2.351 177.780 175.510 -0.136 0.000 1.030 245 N CA 1.152 54.236 53.050 0.056 0.000 0.849 245 N CB -0.275 38.336 38.487 0.205 0.000 1.012 245 N HN 0.432 nan 8.380 nan 0.000 0.423 246 G N 0.041 108.645 108.800 -0.326 0.000 2.442 246 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.219 246 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.219 246 G C 1.477 176.277 174.900 -0.166 0.000 1.141 246 G CA 0.975 45.787 45.100 -0.480 0.000 0.763 246 G HN 0.485 nan 8.290 nan 0.000 0.554 247 A N 0.401 123.184 122.820 -0.061 0.000 1.872 247 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 247 A C 2.325 179.890 177.584 -0.031 0.000 1.187 247 A CA 1.550 53.583 52.037 -0.007 0.000 0.614 247 A CB -0.504 18.533 19.000 0.062 0.000 0.826 247 A HN 0.446 nan 8.150 nan 0.000 0.442 248 L N 0.499 121.692 121.223 -0.051 0.000 2.081 248 L HA -0.103 4.236 4.340 -0.000 0.000 0.212 248 L C 2.288 179.071 176.870 -0.145 0.000 1.080 248 L CA 2.364 57.121 54.840 -0.138 0.000 0.754 248 L CB -1.096 40.872 42.059 -0.151 0.000 0.893 248 L HN 0.307 nan 8.230 nan 0.000 0.433 249 G N -1.347 107.404 108.800 -0.082 0.000 2.402 249 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 249 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 249 G C 1.597 176.543 174.900 0.077 0.000 1.162 249 G CA 0.759 45.844 45.100 -0.025 0.000 0.777 249 G HN 0.647 nan 8.290 nan 0.000 0.539 250 A N 1.256 124.121 122.820 0.075 0.000 1.902 250 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 250 A C 2.815 180.473 177.584 0.124 0.000 1.181 250 A CA 2.204 54.322 52.037 0.135 0.000 0.623 250 A CB -0.815 18.228 19.000 0.071 0.000 0.818 250 A HN 0.774 nan 8.150 nan 0.000 0.443 251 A N -0.382 122.457 122.820 0.032 0.000 1.933 251 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 251 A C 2.151 179.742 177.584 0.011 0.000 1.175 251 A CA 1.502 53.549 52.037 0.016 0.000 0.628 251 A CB -0.552 18.406 19.000 -0.071 0.000 0.814 251 A HN 0.479 nan 8.150 nan 0.000 0.444 252 L N -2.573 118.607 121.223 -0.073 0.000 2.109 252 L HA -0.145 4.194 4.340 -0.000 0.000 0.207 252 L C 2.451 179.297 176.870 -0.039 0.000 1.086 252 L CA 1.201 55.978 54.840 -0.104 0.000 0.760 252 L CB -0.517 41.407 42.059 -0.226 0.000 0.910 252 L HN 0.472 nan 8.230 nan 0.000 0.437 253 Y N -0.446 119.875 120.300 0.036 0.000 2.373 253 Y HA -0.174 4.376 4.550 -0.000 0.000 0.293 253 Y C 2.536 178.444 175.900 0.013 0.000 1.129 253 Y CA 0.664 58.780 58.100 0.026 0.000 1.226 253 Y CB -0.140 38.337 38.460 0.028 0.000 1.000 253 Y HN 0.157 nan 8.280 nan 0.000 0.549 254 A N -0.472 122.489 122.820 0.235 0.000 1.854 254 A HA -0.255 4.065 4.320 -0.000 0.000 0.214 254 A C 1.919 179.538 177.584 0.059 0.000 1.192 254 A CA 1.481 53.672 52.037 0.256 0.000 0.611 254 A CB -1.362 17.876 19.000 0.397 0.000 0.832 254 A HN 0.602 nan 8.150 nan 0.000 0.442 255 Y N 0.657 120.958 120.300 0.001 0.000 2.384 255 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 255 Y C 2.177 178.028 175.900 -0.082 0.000 1.152 255 Y CA 2.162 60.237 58.100 -0.042 0.000 1.258 255 Y CB -0.132 38.295 38.460 -0.055 0.000 0.979 255 Y HN 0.334 nan 8.280 nan 0.000 0.549 256 K N -0.003 120.320 120.400 -0.128 0.000 2.076 256 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 256 K C 2.125 178.563 176.600 -0.270 0.000 1.051 256 K CA 0.796 56.970 56.287 -0.188 0.000 0.949 256 K CB -0.011 32.472 32.500 -0.027 0.000 0.726 256 K HN -0.044 nan 8.250 nan 0.000 0.443 257 K N 0.401 120.609 120.400 -0.319 0.000 2.283 257 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 257 K C 1.073 177.320 176.600 -0.588 0.000 1.048 257 K CA 0.937 56.921 56.287 -0.506 0.000 0.948 257 K CB 0.122 32.104 32.500 -0.864 0.000 0.742 257 K HN 0.210 nan 8.250 nan 0.000 0.458 258 A N -0.160 122.340 122.820 -0.534 0.000 2.476 258 A HA 0.380 4.700 4.320 -0.000 0.000 0.263 258 A C 1.097 178.477 177.584 -0.340 0.000 1.342 258 A CA 0.682 52.499 52.037 -0.366 0.000 0.926 258 A CB -0.075 18.806 19.000 -0.199 0.000 1.019 258 A HN 0.163 nan 8.150 nan 0.000 0.515 259 A N -1.231 121.380 122.820 -0.348 0.000 2.664 259 A HA 0.449 4.769 4.320 -0.000 0.000 0.222 259 A C 0.504 177.974 177.584 -0.190 0.000 1.320 259 A CA 0.041 51.901 52.037 -0.294 0.000 1.029 259 A CB 0.660 19.413 19.000 -0.413 0.000 1.318 259 A HN 0.158 nan 8.150 nan 0.000 0.589 260 K N 0.000 120.289 120.400 -0.185 0.000 2.780 260 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 260 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 260 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543