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 1g0n_1_A DATA FIRST_RESID 11 DATA SEQUENCE SKYDAIPGPL GPQSASLEGK VALVTGAGRG IGREMAMELG RRGCKVIVNY DATA SEQUENCE ANSTESAEEV VAAIKKNGSD AACVKANVGV VEDIVRMFEE AVKIFGKLDI DATA SEQUENCE VCSNSGVVSF GHVKDVTPEE FDRVFTINTR GQFFVAREAY KHLEIGGRLI DATA SEQUENCE LMGSITGQAK AVPKHAVYSG SKGAIETFAR CMAIDMADKK ITVNVVAPGG DATA SEQUENCE IKTDMYHAVC REYIPNGENL SNEEVDEYAA VQWSPLRRVG LPIDIARVVC DATA SEQUENCE FLASNDGGWV TGKVIGIDGG ACM 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.582 174.600 -0.030 0.000 1.055 11 S CA 0.000 58.218 58.200 0.030 0.000 1.107 11 S CB 0.000 63.206 63.200 0.010 0.000 0.593 12 K N 0.488 120.809 120.400 -0.132 0.000 2.366 12 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 12 K C 1.014 177.461 176.600 -0.255 0.000 1.044 12 K CA 1.106 57.257 56.287 -0.226 0.000 0.973 12 K CB -0.399 31.904 32.500 -0.329 0.000 0.767 12 K HN 0.537 nan 8.250 nan 0.000 0.475 13 Y N 1.631 121.914 120.300 -0.027 0.000 2.578 13 Y HA -0.003 4.547 4.550 -0.000 0.000 0.297 13 Y C 0.948 176.812 175.900 -0.060 0.000 1.176 13 Y CA 0.009 58.084 58.100 -0.042 0.000 1.315 13 Y CB 0.210 38.650 38.460 -0.034 0.000 1.031 13 Y HN 0.149 nan 8.280 nan 0.000 0.524 14 D N 0.421 120.855 120.400 0.056 0.000 2.355 14 D HA 0.048 4.688 4.640 -0.000 0.000 0.218 14 D C 0.923 177.213 176.300 -0.015 0.000 1.004 14 D CA 0.264 54.272 54.000 0.013 0.000 0.880 14 D CB -0.107 40.696 40.800 0.004 0.000 0.911 14 D HN 0.161 nan 8.370 nan 0.000 0.528 15 A N 1.330 124.136 122.820 -0.024 0.000 2.524 15 A HA 0.101 4.421 4.320 -0.000 0.000 0.250 15 A C 0.363 177.924 177.584 -0.038 0.000 1.078 15 A CA -0.190 51.826 52.037 -0.034 0.000 0.761 15 A CB 0.018 18.992 19.000 -0.043 0.000 1.012 15 A HN -0.010 nan 8.150 nan 0.000 0.500 16 I N 5.184 125.732 120.570 -0.037 0.000 2.505 16 I HA 0.147 4.317 4.170 -0.000 0.000 0.287 16 I C -1.592 174.503 176.117 -0.037 0.000 1.104 16 I CA -2.168 59.107 61.300 -0.043 0.000 1.387 16 I CB 0.245 38.226 38.000 -0.032 0.000 1.404 16 I HN 0.469 nan 8.210 nan 0.000 0.528 17 P HA 0.304 nan 4.420 nan 0.000 0.279 17 P C 0.276 177.568 177.300 -0.013 0.000 1.318 17 P CA 0.276 63.360 63.100 -0.027 0.000 0.819 17 P CB 0.640 32.319 31.700 -0.036 0.000 0.927 18 G N 5.277 114.073 108.800 -0.007 0.000 2.796 18 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.571 18 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.571 18 G C -2.894 172.004 174.900 -0.003 0.000 1.370 18 G CA -0.912 44.187 45.100 -0.002 0.000 0.856 18 G HN 0.592 nan 8.290 nan 0.000 0.538 19 P HA 0.451 nan 4.420 nan 0.000 0.275 19 P C 0.286 177.589 177.300 0.004 0.000 1.227 19 P CA -0.277 62.824 63.100 0.001 0.000 0.781 19 P CB 0.792 32.494 31.700 0.003 0.000 0.906 20 L N 1.843 123.066 121.223 0.001 0.000 2.418 20 L HA 0.538 4.878 4.340 -0.000 0.000 0.265 20 L C 1.314 178.188 176.870 0.006 0.000 1.143 20 L CA 0.563 55.405 54.840 0.002 0.000 0.809 20 L CB 0.076 42.133 42.059 -0.002 0.000 1.124 20 L HN 0.817 nan 8.230 nan 0.000 0.456 21 G N 2.301 111.107 108.800 0.010 0.000 2.757 21 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.638 21 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.638 21 G C -2.151 172.759 174.900 0.017 0.000 1.344 21 G CA -0.523 44.583 45.100 0.011 0.000 0.855 21 G HN 0.517 nan 8.290 nan 0.000 0.537 22 P HA -0.127 nan 4.420 nan 0.000 0.218 22 P C 1.797 179.109 177.300 0.021 0.000 1.146 22 P CA 1.609 64.720 63.100 0.019 0.000 0.820 22 P CB 0.101 31.809 31.700 0.014 0.000 0.778 23 Q N -0.866 118.943 119.800 0.016 0.000 2.291 23 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 23 Q C 2.189 178.199 176.000 0.018 0.000 0.976 23 Q CA 1.171 56.982 55.803 0.013 0.000 0.875 23 Q CB -0.957 27.786 28.738 0.008 0.000 0.927 23 Q HN 0.256 nan 8.270 nan 0.000 0.450 24 S N -0.102 115.613 115.700 0.025 0.000 2.474 24 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 24 S C 1.571 176.197 174.600 0.044 0.000 0.997 24 S CA 0.855 59.074 58.200 0.032 0.000 0.949 24 S CB 0.079 63.302 63.200 0.039 0.000 0.766 24 S HN 0.405 nan 8.310 nan 0.000 0.517 25 A N 0.161 123.010 122.820 0.049 0.000 2.275 25 A HA 0.419 4.739 4.320 -0.000 0.000 0.212 25 A C 1.034 178.642 177.584 0.039 0.000 1.201 25 A CA -0.020 52.055 52.037 0.063 0.000 0.843 25 A CB -0.210 18.834 19.000 0.074 0.000 0.873 25 A HN 0.413 nan 8.150 nan 0.000 0.492 26 S N -0.228 115.486 115.700 0.023 0.000 2.549 26 S HA 0.448 4.918 4.470 -0.000 0.000 0.279 26 S C 0.471 175.073 174.600 0.003 0.000 1.321 26 S CA -0.312 57.895 58.200 0.011 0.000 1.054 26 S CB 0.275 63.478 63.200 0.006 0.000 0.899 26 S HN 0.376 nan 8.310 nan 0.000 0.497 27 L N 2.745 123.966 121.223 -0.004 0.000 3.014 27 L HA 0.360 4.700 4.340 -0.000 0.000 0.263 27 L C 0.304 177.159 176.870 -0.025 0.000 1.207 27 L CA -0.206 54.625 54.840 -0.015 0.000 1.017 27 L CB 0.177 42.228 42.059 -0.014 0.000 1.360 27 L HN 0.545 nan 8.230 nan 0.000 0.560 28 E N 1.082 121.269 120.200 -0.021 0.000 2.417 28 E HA 0.238 4.588 4.350 -0.000 0.000 0.261 28 E C 1.221 177.800 176.600 -0.035 0.000 1.000 28 E CA 1.092 57.475 56.400 -0.028 0.000 0.919 28 E CB 0.508 30.197 29.700 -0.019 0.000 0.955 28 E HN 0.342 nan 8.360 nan 0.000 0.455 29 G N 3.656 112.425 108.800 -0.050 0.000 2.148 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 29 G C -0.032 174.830 174.900 -0.063 0.000 0.981 29 G CA 0.342 45.408 45.100 -0.056 0.000 0.670 29 G HN 0.386 nan 8.290 nan 0.000 0.528 30 K N -0.038 120.321 120.400 -0.068 0.000 2.098 30 K HA 0.680 5.000 4.320 -0.000 0.000 0.261 30 K C 0.132 176.670 176.600 -0.102 0.000 0.987 30 K CA -0.640 55.609 56.287 -0.063 0.000 0.916 30 K CB 2.158 34.632 32.500 -0.044 0.000 1.039 30 K HN 0.150 nan 8.250 nan 0.000 0.455 31 V N 1.467 121.333 119.914 -0.080 0.000 2.409 31 V HA 0.571 4.691 4.120 -0.000 0.000 0.291 31 V C -0.270 175.803 176.094 -0.034 0.000 1.020 31 V CA -0.951 61.286 62.300 -0.104 0.000 0.848 31 V CB 1.436 33.225 31.823 -0.056 0.000 0.990 31 V HN 0.862 nan 8.190 nan 0.000 0.430 32 A N 4.967 127.764 122.820 -0.037 0.000 2.380 32 A HA 0.961 5.281 4.320 -0.000 0.000 0.315 32 A C -1.194 176.399 177.584 0.015 0.000 1.101 32 A CA -0.666 51.370 52.037 -0.001 0.000 0.771 32 A CB 1.722 20.716 19.000 -0.010 0.000 1.287 32 A HN 0.901 nan 8.150 nan 0.000 0.436 33 L N 2.079 123.309 121.223 0.010 0.000 2.381 33 L HA 0.746 5.086 4.340 -0.000 0.000 0.274 33 L C -1.627 175.237 176.870 -0.011 0.000 0.988 33 L CA -0.645 54.178 54.840 -0.028 0.000 0.824 33 L CB 1.871 43.850 42.059 -0.134 0.000 1.263 33 L HN 0.447 nan 8.230 nan 0.000 0.410 34 V N 2.874 122.785 119.914 -0.005 0.000 2.444 34 V HA 0.394 4.514 4.120 -0.000 0.000 0.294 34 V C 0.247 176.349 176.094 0.013 0.000 1.022 34 V CA -0.531 61.778 62.300 0.015 0.000 0.850 34 V CB 1.848 33.687 31.823 0.027 0.000 0.992 34 V HN 0.844 nan 8.190 nan 0.000 0.426 35 T N 0.786 115.354 114.554 0.022 0.000 2.869 35 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 35 T C 1.012 175.740 174.700 0.048 0.000 0.987 35 T CA 0.415 62.532 62.100 0.028 0.000 1.109 35 T CB 1.210 70.105 68.868 0.045 0.000 0.932 35 T HN 1.983 nan 8.240 nan 0.000 0.518 36 G N 1.648 110.483 108.800 0.059 0.000 2.272 36 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.280 36 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.280 36 G C 0.648 175.595 174.900 0.078 0.000 1.067 36 G CA -0.087 45.059 45.100 0.077 0.000 0.902 36 G HN 1.558 nan 8.290 nan 0.000 0.500 37 A N -0.532 122.337 122.820 0.082 0.000 2.307 37 A HA 0.590 4.910 4.320 -0.000 0.000 0.218 37 A C 2.286 179.908 177.584 0.064 0.000 1.228 37 A CA 1.551 53.628 52.037 0.067 0.000 0.857 37 A CB -0.064 18.971 19.000 0.058 0.000 0.897 37 A HN 1.466 nan 8.150 nan 0.000 0.495 38 G N -0.287 108.560 108.800 0.079 0.000 2.511 38 G HA2 0.187 4.146 3.960 -0.000 0.000 0.217 38 G HA3 0.187 4.146 3.960 -0.000 0.000 0.217 38 G C 0.824 175.741 174.900 0.029 0.000 1.133 38 G CA 0.021 45.145 45.100 0.040 0.000 0.792 38 G HN 0.521 nan 8.290 nan 0.000 0.539 39 R N -2.615 117.913 120.500 0.046 0.000 2.795 39 R HA 0.536 4.876 4.340 -0.000 0.000 0.268 39 R C 0.666 176.997 176.300 0.051 0.000 1.041 39 R CA -0.481 55.645 56.100 0.043 0.000 0.927 39 R CB 0.672 31.001 30.300 0.048 0.000 1.235 39 R HN 0.258 nan 8.270 nan 0.000 0.463 40 G N 0.993 109.825 108.800 0.053 0.000 2.594 40 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.297 40 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.297 40 G C 0.881 175.810 174.900 0.048 0.000 1.273 40 G CA 0.498 45.634 45.100 0.059 0.000 0.974 40 G HN 0.586 nan 8.290 nan 0.000 0.552 41 I N 1.517 122.117 120.570 0.050 0.000 2.208 41 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 41 I C 3.113 179.254 176.117 0.040 0.000 1.097 41 I CA 1.905 63.230 61.300 0.041 0.000 1.363 41 I CB -0.912 37.115 38.000 0.045 0.000 1.051 41 I HN 0.647 nan 8.210 nan 0.000 0.413 42 G N 0.880 109.708 108.800 0.047 0.000 2.440 42 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 42 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 42 G C 1.778 176.702 174.900 0.040 0.000 1.154 42 G CA 0.897 46.024 45.100 0.045 0.000 0.767 42 G HN 0.328 nan 8.290 nan 0.000 0.552 43 R N 0.245 120.769 120.500 0.039 0.000 2.073 43 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 43 R C 2.407 178.722 176.300 0.025 0.000 1.134 43 R CA 1.854 57.972 56.100 0.032 0.000 0.952 43 R CB -0.302 30.015 30.300 0.028 0.000 0.850 43 R HN 0.327 nan 8.270 nan 0.000 0.433 44 E N 0.381 120.596 120.200 0.025 0.000 2.150 44 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 44 E C 1.956 178.568 176.600 0.021 0.000 0.985 44 E CA 1.480 57.892 56.400 0.020 0.000 0.814 44 E CB -0.075 29.636 29.700 0.019 0.000 0.752 44 E HN 0.370 nan 8.360 nan 0.000 0.466 45 M N -0.470 119.145 119.600 0.025 0.000 2.086 45 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 45 M C 2.279 178.591 176.300 0.020 0.000 1.067 45 M CA 1.707 57.022 55.300 0.025 0.000 1.116 45 M CB -0.362 32.255 32.600 0.028 0.000 1.348 45 M HN 0.241 nan 8.290 nan 0.000 0.407 46 A N 0.430 123.263 122.820 0.022 0.000 1.883 46 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 46 A C 2.110 179.701 177.584 0.012 0.000 1.186 46 A CA 1.635 53.684 52.037 0.019 0.000 0.624 46 A CB -0.560 18.456 19.000 0.027 0.000 0.822 46 A HN 0.410 nan 8.150 nan 0.000 0.444 47 M N -0.934 118.674 119.600 0.013 0.000 2.080 47 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 47 M C 2.051 178.354 176.300 0.006 0.000 1.068 47 M CA 2.082 57.387 55.300 0.009 0.000 1.109 47 M CB -1.418 31.187 32.600 0.010 0.000 1.342 47 M HN 0.561 nan 8.290 nan 0.000 0.405 48 E N 0.766 120.972 120.200 0.009 0.000 2.072 48 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 48 E C 2.081 178.685 176.600 0.006 0.000 0.985 48 E CA 1.070 57.475 56.400 0.010 0.000 0.801 48 E CB -0.358 29.352 29.700 0.016 0.000 0.750 48 E HN 0.485 nan 8.360 nan 0.000 0.452 49 L N -0.558 120.667 121.223 0.004 0.000 2.046 49 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 49 L C 2.427 179.286 176.870 -0.018 0.000 1.077 49 L CA 1.307 56.144 54.840 -0.005 0.000 0.747 49 L CB -0.667 41.388 42.059 -0.006 0.000 0.896 49 L HN 0.318 nan 8.230 nan 0.000 0.432 50 G N -0.431 108.359 108.800 -0.017 0.000 2.418 50 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 50 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 50 G C 1.723 176.610 174.900 -0.021 0.000 1.158 50 G CA 0.345 45.429 45.100 -0.026 0.000 0.771 50 G HN 0.270 nan 8.290 nan 0.000 0.545 51 R N 0.077 120.571 120.500 -0.010 0.000 2.120 51 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 51 R C 2.112 178.407 176.300 -0.008 0.000 1.123 51 R CA 0.778 56.874 56.100 -0.007 0.000 0.975 51 R CB -0.089 30.211 30.300 -0.000 0.000 0.866 51 R HN 0.220 nan 8.270 nan 0.000 0.446 52 R N -0.209 120.286 120.500 -0.008 0.000 2.320 52 R HA 0.141 4.481 4.340 -0.000 0.000 0.211 52 R C 0.844 177.133 176.300 -0.017 0.000 0.931 52 R CA 0.778 56.875 56.100 -0.006 0.000 1.071 52 R CB 0.703 31.004 30.300 0.002 0.000 1.025 52 R HN 0.427 nan 8.270 nan 0.000 0.495 53 G N 0.491 109.274 108.800 -0.028 0.000 2.184 53 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.206 53 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.206 53 G C 0.221 175.081 174.900 -0.067 0.000 0.995 53 G CA -0.324 44.752 45.100 -0.041 0.000 0.651 53 G HN 0.337 nan 8.290 nan 0.000 0.511 54 C N 1.096 120.353 119.300 -0.072 0.000 2.459 54 C HA 0.625 5.085 4.460 -0.000 0.000 0.374 54 C C 0.907 175.793 174.990 -0.174 0.000 1.241 54 C CA -0.359 58.593 59.018 -0.110 0.000 2.352 54 C CB 0.987 28.678 27.740 -0.081 0.000 2.490 54 C HN 0.437 nan 8.230 nan 0.000 0.583 55 K N 1.384 121.603 120.400 -0.302 0.000 2.201 55 K HA 0.620 4.939 4.320 -0.000 0.000 0.278 55 K C -1.077 175.299 176.600 -0.374 0.000 1.027 55 K CA -0.234 55.721 56.287 -0.554 0.000 0.909 55 K CB 1.178 32.960 32.500 -1.197 0.000 1.062 55 K HN 0.444 nan 8.250 nan 0.000 0.465 56 V N 4.408 124.227 119.914 -0.158 0.000 2.540 56 V HA 0.357 4.477 4.120 -0.000 0.000 0.302 56 V C -0.420 175.794 176.094 0.201 0.000 1.035 56 V CA -0.990 61.325 62.300 0.025 0.000 0.873 56 V CB 1.592 33.425 31.823 0.016 0.000 0.992 56 V HN 0.589 nan 8.190 nan 0.000 0.428 57 I N 4.366 125.038 120.570 0.170 0.000 2.297 57 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 57 I C 0.029 176.183 176.117 0.061 0.000 1.033 57 I CA 0.051 61.429 61.300 0.129 0.000 1.253 57 I CB 1.616 39.642 38.000 0.044 0.000 1.396 57 I HN 0.352 nan 8.210 nan 0.000 0.476 58 V N 7.633 127.594 119.914 0.078 0.000 2.322 58 V HA 0.166 4.286 4.120 -0.000 0.000 0.258 58 V C 0.580 176.746 176.094 0.119 0.000 1.074 58 V CA -0.570 61.781 62.300 0.084 0.000 0.909 58 V CB 0.116 31.992 31.823 0.087 0.000 1.090 58 V HN 0.744 nan 8.190 nan 0.000 0.486 59 N N 4.891 123.632 118.700 0.067 0.000 2.513 59 N HA 0.336 5.076 4.740 -0.000 0.000 0.274 59 N C -1.000 174.594 175.510 0.140 0.000 1.189 59 N CA -0.089 52.982 53.050 0.034 0.000 0.975 59 N CB 1.640 40.097 38.487 -0.051 0.000 1.157 59 N HN 0.632 nan 8.380 nan 0.000 0.465 60 Y N -1.529 118.768 120.300 -0.006 0.000 2.624 60 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 60 Y C -0.672 175.233 175.900 0.009 0.000 1.155 60 Y CA -0.874 57.230 58.100 0.006 0.000 1.046 60 Y CB 0.846 39.309 38.460 0.006 0.000 1.316 60 Y HN 0.390 nan 8.280 nan 0.000 0.457 61 A N 1.177 124.023 122.820 0.042 0.000 2.070 61 A HA 0.290 4.610 4.320 -0.000 0.000 0.202 61 A C 0.436 178.080 177.584 0.099 0.000 1.277 61 A CA 0.769 52.785 52.037 -0.035 0.000 0.872 61 A CB -0.230 18.776 19.000 0.010 0.000 0.933 61 A HN 0.912 nan 8.150 nan 0.000 0.475 62 N N -1.403 117.445 118.700 0.247 0.000 2.509 62 N HA 0.065 4.805 4.740 -0.000 0.000 0.254 62 N C 0.118 175.759 175.510 0.219 0.000 1.064 62 N CA 0.315 53.492 53.050 0.213 0.000 0.865 62 N CB 0.513 39.070 38.487 0.118 0.000 1.659 62 N HN 0.049 nan 8.380 nan 0.000 0.495 63 S N 1.489 117.293 115.700 0.173 0.000 4.027 63 S HA 0.038 4.508 4.470 -0.000 0.000 0.188 63 S C 0.798 175.249 174.600 -0.248 0.000 1.230 63 S CA 0.150 58.358 58.200 0.012 0.000 0.920 63 S CB -0.483 62.729 63.200 0.019 0.000 1.577 63 S HN 0.276 nan 8.310 nan 0.000 0.445 64 T N 1.930 116.296 114.554 -0.314 0.000 2.652 64 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 64 T C 1.858 176.290 174.700 -0.446 0.000 1.039 64 T CA 0.886 62.584 62.100 -0.669 0.000 1.153 64 T CB -0.131 68.607 68.868 -0.216 0.000 0.863 64 T HN 0.480 nan 8.240 nan 0.000 0.428 65 E N 0.776 120.845 120.200 -0.218 0.000 2.110 65 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 65 E C 2.518 179.036 176.600 -0.136 0.000 0.988 65 E CA 0.999 57.315 56.400 -0.141 0.000 0.804 65 E CB -0.084 29.568 29.700 -0.079 0.000 0.745 65 E HN 0.392 nan 8.360 nan 0.000 0.458 66 S N 0.370 115.987 115.700 -0.139 0.000 2.387 66 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 66 S C 2.046 176.574 174.600 -0.120 0.000 1.026 66 S CA 0.862 59.003 58.200 -0.098 0.000 0.972 66 S CB -0.057 63.106 63.200 -0.061 0.000 0.814 66 S HN 0.381 nan 8.310 nan 0.000 0.477 67 A N 1.759 124.442 122.820 -0.229 0.000 1.902 67 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 67 A C 2.070 179.567 177.584 -0.145 0.000 1.181 67 A CA 1.175 53.083 52.037 -0.216 0.000 0.623 67 A CB -0.391 18.304 19.000 -0.508 0.000 0.818 67 A HN 0.301 nan 8.150 nan 0.000 0.443 68 E N -0.066 120.029 120.200 -0.175 0.000 2.208 68 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 68 E C 1.868 178.434 176.600 -0.056 0.000 0.988 68 E CA 0.965 57.308 56.400 -0.095 0.000 0.828 68 E CB -0.197 29.446 29.700 -0.095 0.000 0.763 68 E HN 0.764 nan 8.360 nan 0.000 0.478 69 E N 0.107 120.270 120.200 -0.062 0.000 2.106 69 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 69 E C 2.172 178.759 176.600 -0.022 0.000 0.984 69 E CA 0.888 57.266 56.400 -0.037 0.000 0.806 69 E CB 0.169 29.846 29.700 -0.037 0.000 0.750 69 E HN 0.035 nan 8.360 nan 0.000 0.458 70 V N 0.844 120.744 119.914 -0.022 0.000 2.358 70 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 70 V C 2.324 178.422 176.094 0.006 0.000 1.047 70 V CA 1.136 63.434 62.300 -0.004 0.000 1.035 70 V CB -0.298 31.527 31.823 0.004 0.000 0.658 70 V HN 0.123 nan 8.190 nan 0.000 0.452 71 V N 0.440 120.358 119.914 0.006 0.000 2.343 71 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 71 V C 2.692 178.798 176.094 0.020 0.000 1.051 71 V CA 2.135 64.449 62.300 0.024 0.000 1.036 71 V CB -1.021 30.817 31.823 0.025 0.000 0.654 71 V HN 0.563 nan 8.190 nan 0.000 0.451 72 A N -0.303 122.520 122.820 0.006 0.000 1.929 72 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 72 A C 2.397 179.985 177.584 0.006 0.000 1.176 72 A CA 1.772 53.812 52.037 0.005 0.000 0.628 72 A CB -0.650 18.348 19.000 -0.003 0.000 0.816 72 A HN 0.548 nan 8.150 nan 0.000 0.444 73 A N 0.039 122.861 122.820 0.003 0.000 1.898 73 A HA -0.050 4.269 4.320 -0.000 0.000 0.216 73 A C 2.085 179.672 177.584 0.006 0.000 1.181 73 A CA 1.448 53.487 52.037 0.003 0.000 0.620 73 A CB -0.579 18.422 19.000 0.001 0.000 0.819 73 A HN 0.484 nan 8.150 nan 0.000 0.442 74 I N -0.637 119.938 120.570 0.010 0.000 2.286 74 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 74 I C 2.462 178.585 176.117 0.009 0.000 1.115 74 I CA 1.508 62.813 61.300 0.009 0.000 1.392 74 I CB -0.241 37.769 38.000 0.015 0.000 1.065 74 I HN 0.282 nan 8.210 nan 0.000 0.418 75 K N 0.737 121.147 120.400 0.016 0.000 2.097 75 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 75 K C 2.178 178.784 176.600 0.010 0.000 1.049 75 K CA 1.214 57.511 56.287 0.018 0.000 0.933 75 K CB -0.108 32.407 32.500 0.026 0.000 0.717 75 K HN 0.161 nan 8.250 nan 0.000 0.442 76 K N 0.918 121.322 120.400 0.007 0.000 2.097 76 K HA -0.117 4.202 4.320 -0.000 0.000 0.206 76 K C 1.303 177.904 176.600 0.002 0.000 1.049 76 K CA 1.249 57.539 56.287 0.004 0.000 0.933 76 K CB 0.086 32.588 32.500 0.003 0.000 0.717 76 K HN 0.039 nan 8.250 nan 0.000 0.442 77 N N -0.036 118.664 118.700 0.001 0.000 2.521 77 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 77 N C 0.358 175.866 175.510 -0.004 0.000 1.146 77 N CA 1.142 54.192 53.050 -0.002 0.000 0.893 77 N CB 0.712 39.197 38.487 -0.002 0.000 0.975 77 N HN 0.459 nan 8.380 nan 0.000 0.451 78 G N -0.722 108.076 108.800 -0.004 0.000 2.164 78 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.212 78 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.212 78 G C -0.298 174.594 174.900 -0.014 0.000 1.031 78 G CA 0.145 45.241 45.100 -0.006 0.000 0.730 78 G HN 0.359 nan 8.290 nan 0.000 0.501 79 S N -0.958 114.732 115.700 -0.016 0.000 2.541 79 S HA 0.538 5.007 4.470 -0.000 0.000 0.271 79 S C -0.973 173.612 174.600 -0.025 0.000 1.133 79 S CA -0.508 57.670 58.200 -0.037 0.000 0.876 79 S CB 1.847 65.016 63.200 -0.052 0.000 1.105 79 S HN 0.361 nan 8.310 nan 0.000 0.470 80 D N 1.646 122.019 120.400 -0.046 0.000 2.339 80 D HA 0.709 5.349 4.640 -0.000 0.000 0.245 80 D C -0.253 176.091 176.300 0.074 0.000 1.115 80 D CA 0.338 54.361 54.000 0.038 0.000 0.917 80 D CB 1.420 42.282 40.800 0.102 0.000 1.192 80 D HN 0.740 nan 8.370 nan 0.000 0.428 81 A N 0.754 123.727 122.820 0.255 0.000 2.610 81 A HA 0.838 5.158 4.320 -0.000 0.000 0.291 81 A C -1.715 176.031 177.584 0.270 0.000 1.086 81 A CA -0.087 52.122 52.037 0.286 0.000 0.677 81 A CB 1.453 20.526 19.000 0.122 0.000 1.278 81 A HN 0.796 nan 8.150 nan 0.000 0.414 82 A N -0.571 122.368 122.820 0.198 0.000 2.577 82 A HA 0.633 4.953 4.320 -0.000 0.000 0.297 82 A C -0.402 177.219 177.584 0.061 0.000 1.060 82 A CA 0.059 52.132 52.037 0.060 0.000 0.697 82 A CB 0.238 19.179 19.000 -0.099 0.000 1.281 82 A HN 2.461 nan 8.150 nan 0.000 0.402 83 C N 0.764 120.102 119.300 0.064 0.000 2.365 83 C HA 0.909 5.369 4.460 -0.000 0.000 0.351 83 C C -0.144 174.918 174.990 0.120 0.000 1.240 83 C CA -0.741 58.360 59.018 0.138 0.000 2.062 83 C CB 0.122 27.980 27.740 0.197 0.000 2.387 83 C HN 0.781 nan 8.230 nan 0.000 0.537 84 V N 3.103 123.064 119.914 0.079 0.000 2.525 84 V HA 0.443 4.563 4.120 -0.000 0.000 0.299 84 V C -0.069 175.874 176.094 -0.252 0.000 1.034 84 V CA -0.408 61.855 62.300 -0.062 0.000 0.863 84 V CB 1.475 33.230 31.823 -0.115 0.000 0.999 84 V HN 0.981 nan 8.190 nan 0.000 0.423 85 K N 3.452 123.620 120.400 -0.388 0.000 2.276 85 K HA 0.779 5.099 4.320 -0.000 0.000 0.283 85 K C -0.410 175.971 176.600 -0.365 0.000 1.044 85 K CA 0.007 55.862 56.287 -0.719 0.000 0.944 85 K CB 1.122 33.240 32.500 -0.636 0.000 1.012 85 K HN 0.964 nan 8.250 nan 0.000 0.472 86 A N 3.482 126.104 122.820 -0.330 0.000 2.565 86 A HA 0.222 4.542 4.320 -0.000 0.000 0.298 86 A C -1.768 175.750 177.584 -0.109 0.000 1.062 86 A CA -0.927 51.013 52.037 -0.162 0.000 0.723 86 A CB 1.203 20.136 19.000 -0.111 0.000 1.282 86 A HN 0.732 nan 8.150 nan 0.000 0.400 87 N N 2.182 120.849 118.700 -0.056 0.000 2.439 87 N HA 0.296 5.036 4.740 -0.000 0.000 0.249 87 N C 0.725 176.246 175.510 0.019 0.000 1.003 87 N CA -0.246 52.795 53.050 -0.015 0.000 0.942 87 N CB 1.355 39.837 38.487 -0.008 0.000 1.115 87 N HN 0.336 nan 8.380 nan 0.000 0.505 88 V N 3.166 123.105 119.914 0.040 0.000 2.828 88 V HA -0.108 4.012 4.120 -0.000 0.000 0.260 88 V C 1.923 178.072 176.094 0.092 0.000 1.101 88 V CA 2.148 64.497 62.300 0.081 0.000 1.123 88 V CB -0.734 31.142 31.823 0.088 0.000 0.704 88 V HN 0.824 nan 8.190 nan 0.000 0.493 89 G N -0.861 107.978 108.800 0.065 0.000 2.813 89 G HA2 0.062 4.022 3.960 -0.000 0.000 0.209 89 G HA3 0.062 4.022 3.960 -0.000 0.000 0.209 89 G C 0.486 175.407 174.900 0.037 0.000 1.150 89 G CA 0.263 45.402 45.100 0.064 0.000 0.785 89 G HN 0.398 nan 8.290 nan 0.000 0.535 90 V N 1.252 121.180 119.914 0.023 0.000 2.350 90 V HA 0.145 4.265 4.120 -0.000 0.000 0.285 90 V C 1.308 177.394 176.094 -0.013 0.000 1.014 90 V CA -0.582 61.714 62.300 -0.006 0.000 0.831 90 V CB 1.527 33.347 31.823 -0.005 0.000 1.000 90 V HN -0.000 nan 8.190 nan 0.000 0.433 91 V N 3.476 123.344 119.914 -0.076 0.000 2.490 91 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 91 V C 2.239 178.315 176.094 -0.031 0.000 1.061 91 V CA 1.855 64.093 62.300 -0.104 0.000 1.064 91 V CB -0.449 31.159 31.823 -0.359 0.000 0.670 91 V HN 0.907 nan 8.190 nan 0.000 0.461 92 E N 0.187 120.367 120.200 -0.034 0.000 2.110 92 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 92 E C 1.883 178.493 176.600 0.016 0.000 0.988 92 E CA 1.349 57.745 56.400 -0.007 0.000 0.804 92 E CB -0.408 29.282 29.700 -0.017 0.000 0.745 92 E HN 0.588 nan 8.360 nan 0.000 0.458 93 D N -0.128 120.280 120.400 0.013 0.000 2.117 93 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 93 D C 1.820 178.148 176.300 0.048 0.000 0.982 93 D CA 0.752 54.759 54.000 0.012 0.000 0.828 93 D CB -0.094 40.703 40.800 -0.005 0.000 0.967 93 D HN 0.174 nan 8.370 nan 0.000 0.464 94 I N -0.019 120.610 120.570 0.098 0.000 2.179 94 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 94 I C 2.294 178.590 176.117 0.298 0.000 1.088 94 I CA 0.575 62.002 61.300 0.212 0.000 1.357 94 I CB -0.254 37.896 38.000 0.250 0.000 1.051 94 I HN -0.082 nan 8.210 nan 0.000 0.409 95 V N 1.098 121.130 119.914 0.196 0.000 2.255 95 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 95 V C 2.682 178.873 176.094 0.161 0.000 1.051 95 V CA 2.240 64.656 62.300 0.194 0.000 1.018 95 V CB -0.824 31.070 31.823 0.118 0.000 0.641 95 V HN 0.450 nan 8.190 nan 0.000 0.445 96 R N -0.093 120.459 120.500 0.087 0.000 2.091 96 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 96 R C 2.364 178.667 176.300 0.005 0.000 1.136 96 R CA 2.300 58.420 56.100 0.034 0.000 0.959 96 R CB -0.348 29.956 30.300 0.008 0.000 0.856 96 R HN 0.560 nan 8.270 nan 0.000 0.437 97 M N -0.200 119.405 119.600 0.007 0.000 2.117 97 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 97 M C 1.333 177.522 176.300 -0.185 0.000 1.065 97 M CA 1.759 57.001 55.300 -0.096 0.000 1.114 97 M CB -0.107 32.417 32.600 -0.125 0.000 1.361 97 M HN 0.170 nan 8.290 nan 0.000 0.408 98 F N 0.856 120.741 119.950 -0.110 0.000 2.206 98 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 98 F C 2.237 177.791 175.800 -0.410 0.000 1.090 98 F CA 1.592 59.448 58.000 -0.240 0.000 1.323 98 F CB -0.282 38.592 39.000 -0.210 0.000 1.028 98 F HN 0.237 nan 8.300 nan 0.000 0.492 99 E N 0.016 120.126 120.200 -0.150 0.000 2.072 99 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 99 E C 2.000 178.532 176.600 -0.113 0.000 0.985 99 E CA 1.354 57.668 56.400 -0.144 0.000 0.801 99 E CB -0.226 29.457 29.700 -0.028 0.000 0.750 99 E HN 0.497 nan 8.360 nan 0.000 0.452 100 E N 0.480 120.617 120.200 -0.105 0.000 2.150 100 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 100 E C 2.046 178.561 176.600 -0.142 0.000 0.985 100 E CA 0.711 57.045 56.400 -0.110 0.000 0.814 100 E CB -0.040 29.596 29.700 -0.106 0.000 0.752 100 E HN 0.214 nan 8.360 nan 0.000 0.466 101 A N 1.266 123.985 122.820 -0.168 0.000 1.873 101 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 101 A C 2.495 180.019 177.584 -0.100 0.000 1.186 101 A CA 1.541 53.481 52.037 -0.162 0.000 0.616 101 A CB -0.781 18.083 19.000 -0.227 0.000 0.823 101 A HN 0.239 nan 8.150 nan 0.000 0.442 102 V N -2.704 117.156 119.914 -0.089 0.000 3.141 102 V HA -0.002 4.118 4.120 -0.000 0.000 0.265 102 V C 1.602 177.679 176.094 -0.027 0.000 1.126 102 V CA 2.151 64.437 62.300 -0.024 0.000 1.141 102 V CB -0.665 31.152 31.823 -0.010 0.000 0.743 102 V HN 0.465 nan 8.190 nan 0.000 0.492 103 K N -0.204 120.154 120.400 -0.070 0.000 2.379 103 K HA 0.400 4.719 4.320 -0.000 0.000 0.194 103 K C 1.769 178.299 176.600 -0.117 0.000 1.031 103 K CA 0.569 56.815 56.287 -0.069 0.000 1.037 103 K CB 0.117 32.580 32.500 -0.062 0.000 0.824 103 K HN 0.488 nan 8.250 nan 0.000 0.516 104 I N -0.603 119.845 120.570 -0.204 0.000 2.296 104 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 104 I C 0.974 176.819 176.117 -0.455 0.000 1.087 104 I CA 1.152 62.202 61.300 -0.415 0.000 1.393 104 I CB 0.169 37.779 38.000 -0.650 0.000 1.093 104 I HN 0.029 nan 8.210 nan 0.000 0.421 105 F N 0.137 120.074 119.950 -0.022 0.000 2.682 105 F HA 0.372 4.899 4.527 -0.000 0.000 0.308 105 F C 1.723 177.518 175.800 -0.008 0.000 1.093 105 F CA 0.238 58.229 58.000 -0.015 0.000 1.244 105 F CB 0.207 39.197 39.000 -0.016 0.000 1.052 105 F HN 0.167 nan 8.300 nan 0.000 0.573 106 G N 0.911 109.785 108.800 0.124 0.000 2.320 106 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.242 106 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.242 106 G C 0.463 175.412 174.900 0.081 0.000 1.033 106 G CA 0.546 45.697 45.100 0.084 0.000 0.620 106 G HN 0.521 nan 8.290 nan 0.000 0.517 107 K N -1.631 118.832 120.400 0.104 0.000 2.533 107 K HA 0.840 5.160 4.320 -0.000 0.000 0.284 107 K C -1.952 174.707 176.600 0.097 0.000 1.025 107 K CA -1.298 55.041 56.287 0.085 0.000 0.900 107 K CB 1.666 34.201 32.500 0.059 0.000 1.519 107 K HN 0.442 nan 8.250 nan 0.000 0.432 108 L N 1.804 123.081 121.223 0.090 0.000 2.441 108 L HA 0.364 4.704 4.340 -0.000 0.000 0.270 108 L C -0.728 176.183 176.870 0.067 0.000 0.973 108 L CA -0.049 54.848 54.840 0.095 0.000 0.842 108 L CB 1.744 43.895 42.059 0.154 0.000 1.239 108 L HN 0.876 nan 8.230 nan 0.000 0.406 109 D N 3.708 124.133 120.400 0.042 0.000 2.379 109 D HA 0.298 4.938 4.640 -0.000 0.000 0.218 109 D C 0.132 176.445 176.300 0.022 0.000 1.006 109 D CA 0.947 54.960 54.000 0.022 0.000 0.893 109 D CB 1.392 42.194 40.800 0.002 0.000 1.019 109 D HN 0.289 nan 8.370 nan 0.000 0.503 110 I N 1.105 121.693 120.570 0.030 0.000 2.569 110 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 110 I C -1.001 175.150 176.117 0.057 0.000 1.088 110 I CA -0.813 60.505 61.300 0.029 0.000 1.047 110 I CB 3.245 41.248 38.000 0.006 0.000 1.237 110 I HN -0.399 nan 8.210 nan 0.000 0.421 111 V N 4.746 124.704 119.914 0.073 0.000 2.483 111 V HA 0.330 4.450 4.120 -0.000 0.000 0.297 111 V C -0.721 175.417 176.094 0.075 0.000 1.027 111 V CA -0.493 61.873 62.300 0.110 0.000 0.855 111 V CB 1.743 33.691 31.823 0.209 0.000 0.995 111 V HN 0.819 nan 8.190 nan 0.000 0.424 112 C N 3.610 122.947 119.300 0.061 0.000 2.264 112 C HA 0.455 4.915 4.460 -0.000 0.000 0.322 112 C C 0.933 175.958 174.990 0.059 0.000 1.210 112 C CA -0.519 58.528 59.018 0.048 0.000 1.539 112 C CB 0.517 28.278 27.740 0.035 0.000 2.167 112 C HN 0.854 nan 8.230 nan 0.000 0.463 113 S N 2.574 118.311 115.700 0.062 0.000 2.485 113 S HA 0.130 4.600 4.470 -0.000 0.000 0.312 113 S C 0.797 175.428 174.600 0.052 0.000 1.102 113 S CA -0.135 58.106 58.200 0.069 0.000 1.066 113 S CB -0.370 62.871 63.200 0.069 0.000 1.102 113 S HN 0.851 nan 8.310 nan 0.000 0.519 114 N N 3.244 121.976 118.700 0.052 0.000 2.460 114 N HA 0.145 4.885 4.740 -0.000 0.000 0.193 114 N C -0.091 175.450 175.510 0.052 0.000 1.080 114 N CA -0.069 53.010 53.050 0.048 0.000 0.869 114 N CB 0.367 38.882 38.487 0.048 0.000 1.201 114 N HN 0.437 nan 8.380 nan 0.000 0.457 115 S N -0.159 115.575 115.700 0.057 0.000 2.593 115 S HA 0.414 4.884 4.470 -0.000 0.000 0.300 115 S C 0.201 174.834 174.600 0.055 0.000 1.267 115 S CA 0.530 58.766 58.200 0.060 0.000 1.065 115 S CB 0.303 63.540 63.200 0.061 0.000 0.807 115 S HN 0.549 nan 8.310 nan 0.000 0.499 116 G N 0.795 109.634 108.800 0.065 0.000 2.579 116 G HA2 0.529 4.489 3.960 -0.000 0.000 0.292 116 G HA3 0.529 4.489 3.960 -0.000 0.000 0.292 116 G C -1.064 173.894 174.900 0.097 0.000 1.484 116 G CA -0.400 44.740 45.100 0.067 0.000 0.813 116 G HN 0.999 nan 8.290 nan 0.000 0.515 117 V N -1.391 118.586 119.914 0.105 0.000 2.864 117 V HA 0.900 5.019 4.120 -0.000 0.000 0.314 117 V C -0.078 176.113 176.094 0.161 0.000 1.073 117 V CA -1.080 61.286 62.300 0.109 0.000 0.956 117 V CB 1.318 33.187 31.823 0.077 0.000 1.023 117 V HN 1.029 nan 8.190 nan 0.000 0.435 118 V N 2.173 122.121 119.914 0.056 0.000 2.973 118 V HA 0.887 5.007 4.120 -0.000 0.000 0.314 118 V C 0.065 176.116 176.094 -0.072 0.000 1.066 118 V CA 0.465 62.679 62.300 -0.142 0.000 1.021 118 V CB 2.137 33.812 31.823 -0.246 0.000 1.076 118 V HN 1.432 nan 8.190 nan 0.000 0.462 119 S N 3.041 118.617 115.700 -0.208 0.000 2.548 119 S HA 0.667 5.137 4.470 -0.000 0.000 0.278 119 S C -1.634 172.829 174.600 -0.229 0.000 1.150 119 S CA -0.433 57.715 58.200 -0.088 0.000 0.907 119 S CB 0.984 64.180 63.200 -0.007 0.000 1.108 119 S HN 0.538 nan 8.310 nan 0.000 0.459 120 F N 1.892 121.891 119.950 0.082 0.000 2.565 120 F HA 0.817 5.344 4.527 -0.000 0.000 0.313 120 F C 0.644 176.481 175.800 0.062 0.000 1.091 120 F CA 0.067 58.108 58.000 0.069 0.000 0.915 120 F CB 2.687 41.650 39.000 -0.063 0.000 1.208 120 F HN 0.954 nan 8.300 nan 0.000 0.453 121 G N 1.702 110.693 108.800 0.318 0.000 2.308 121 G HA2 0.115 4.075 3.960 -0.000 0.000 0.288 121 G HA3 0.115 4.075 3.960 -0.000 0.000 0.288 121 G C -2.090 172.940 174.900 0.217 0.000 1.722 121 G CA -1.048 44.185 45.100 0.222 0.000 0.924 121 G HN 0.780 nan 8.290 nan 0.000 0.732 122 H N 1.871 121.001 119.070 0.100 0.000 2.972 122 H HA 0.100 4.655 4.556 -0.000 0.000 0.343 122 H C 1.796 177.172 175.328 0.079 0.000 1.054 122 H CA 1.149 57.246 56.048 0.081 0.000 1.412 122 H CB 1.765 31.559 29.762 0.054 0.000 1.385 122 H HN 0.548 nan 8.280 nan 0.000 0.600 123 V N 5.955 125.947 119.914 0.130 0.000 2.370 123 V HA -0.331 3.789 4.120 -0.000 0.000 0.252 123 V C 2.436 178.661 176.094 0.220 0.000 1.068 123 V CA 2.794 65.184 62.300 0.151 0.000 1.061 123 V CB -0.502 31.353 31.823 0.053 0.000 0.656 123 V HN 0.895 nan 8.190 nan 0.000 0.455 124 K N -0.861 119.769 120.400 0.383 0.000 2.209 124 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 124 K C 1.300 177.958 176.600 0.097 0.000 1.048 124 K CA 1.918 58.308 56.287 0.172 0.000 0.940 124 K CB -0.407 32.122 32.500 0.048 0.000 0.729 124 K HN 0.466 nan 8.250 nan 0.000 0.451 125 D N 1.361 121.835 120.400 0.124 0.000 2.339 125 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 125 D C -0.151 176.206 176.300 0.095 0.000 1.050 125 D CA 0.066 54.117 54.000 0.085 0.000 0.856 125 D CB 0.492 41.341 40.800 0.082 0.000 0.922 125 D HN -0.015 nan 8.370 nan 0.000 0.518 126 V N 2.189 122.170 119.914 0.112 0.000 2.508 126 V HA 0.114 4.234 4.120 -0.000 0.000 0.281 126 V C 1.007 177.155 176.094 0.089 0.000 1.041 126 V CA -0.179 62.191 62.300 0.118 0.000 1.016 126 V CB 1.049 32.964 31.823 0.152 0.000 0.984 126 V HN 0.163 nan 8.190 nan 0.000 0.478 127 T N 3.025 117.635 114.554 0.094 0.000 2.928 127 T HA 0.401 4.751 4.350 -0.000 0.000 0.284 127 T C -1.921 172.831 174.700 0.088 0.000 1.008 127 T CA -2.097 60.045 62.100 0.070 0.000 1.057 127 T CB 1.819 70.725 68.868 0.064 0.000 1.018 127 T HN 0.379 nan 8.240 nan 0.000 0.493 128 P HA -0.094 nan 4.420 nan 0.000 0.220 128 P C 1.507 178.872 177.300 0.108 0.000 1.148 128 P CA 0.776 63.899 63.100 0.038 0.000 0.803 128 P CB 0.139 31.830 31.700 -0.014 0.000 0.782 129 E N 0.086 120.340 120.200 0.091 0.000 2.107 129 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 129 E C 1.906 178.580 176.600 0.123 0.000 0.982 129 E CA 1.093 57.550 56.400 0.096 0.000 0.809 129 E CB -0.796 28.945 29.700 0.068 0.000 0.756 129 E HN 0.267 nan 8.360 nan 0.000 0.459 130 E N 0.902 121.181 120.200 0.133 0.000 2.072 130 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 130 E C 1.826 178.533 176.600 0.179 0.000 0.982 130 E CA 0.627 57.109 56.400 0.137 0.000 0.803 130 E CB -0.496 29.279 29.700 0.126 0.000 0.755 130 E HN 0.231 nan 8.360 nan 0.000 0.453 131 F N 1.326 121.314 119.950 0.064 0.000 2.102 131 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 131 F C 1.636 177.504 175.800 0.113 0.000 1.105 131 F CA 2.062 60.105 58.000 0.071 0.000 1.239 131 F CB -0.274 38.704 39.000 -0.036 0.000 0.991 131 F HN 0.024 nan 8.300 nan 0.000 0.474 132 D N -0.045 120.573 120.400 0.363 0.000 2.144 132 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 132 D C 2.366 178.763 176.300 0.161 0.000 0.984 132 D CA 1.073 55.228 54.000 0.259 0.000 0.834 132 D CB -0.474 40.444 40.800 0.196 0.000 0.955 132 D HN 0.321 nan 8.370 nan 0.000 0.465 133 R N 0.694 121.271 120.500 0.128 0.000 2.073 133 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 133 R C 2.065 178.409 176.300 0.074 0.000 1.134 133 R CA 1.042 57.198 56.100 0.093 0.000 0.952 133 R CB -0.160 30.190 30.300 0.083 0.000 0.850 133 R HN 0.027 nan 8.270 nan 0.000 0.433 134 V N 0.438 120.387 119.914 0.059 0.000 2.270 134 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 134 V C 2.075 178.133 176.094 -0.061 0.000 1.043 134 V CA 1.662 63.962 62.300 -0.000 0.000 1.014 134 V CB -0.620 31.191 31.823 -0.021 0.000 0.645 134 V HN 0.214 nan 8.190 nan 0.000 0.447 135 F N 0.859 120.667 119.950 -0.238 0.000 2.216 135 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 135 F C 2.560 178.337 175.800 -0.040 0.000 1.085 135 F CA 1.784 59.661 58.000 -0.204 0.000 1.326 135 F CB -0.928 37.878 39.000 -0.324 0.000 1.027 135 F HN 0.082 nan 8.300 nan 0.000 0.497 136 T N 0.135 114.783 114.554 0.157 0.000 2.867 136 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 136 T C 2.079 176.844 174.700 0.109 0.000 1.057 136 T CA 1.295 63.480 62.100 0.142 0.000 1.136 136 T CB -0.192 68.748 68.868 0.121 0.000 0.874 136 T HN 0.168 nan 8.240 nan 0.000 0.466 137 I N 0.693 121.301 120.570 0.063 0.000 2.512 137 I HA 0.003 4.173 4.170 -0.000 0.000 0.247 137 I C 2.157 178.286 176.117 0.020 0.000 1.094 137 I CA 0.537 61.868 61.300 0.052 0.000 1.427 137 I CB -0.139 37.887 38.000 0.043 0.000 1.149 137 I HN 0.041 nan 8.210 nan 0.000 0.438 138 N N 0.337 118.998 118.700 -0.065 0.000 2.244 138 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 138 N C 1.566 176.991 175.510 -0.142 0.000 1.016 138 N CA 1.595 54.557 53.050 -0.147 0.000 0.866 138 N CB -0.268 38.029 38.487 -0.318 0.000 0.980 138 N HN 0.314 nan 8.380 nan 0.000 0.430 139 T N -0.517 113.960 114.554 -0.128 0.000 3.205 139 T HA 0.135 4.485 4.350 -0.000 0.000 0.238 139 T C 1.816 176.669 174.700 0.255 0.000 0.974 139 T CA -0.112 61.998 62.100 0.016 0.000 1.246 139 T CB 0.482 69.233 68.868 -0.195 0.000 1.007 139 T HN 0.017 nan 8.240 nan 0.000 0.414 140 R N 0.974 121.617 120.500 0.238 0.000 2.083 140 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 140 R C 2.568 179.095 176.300 0.379 0.000 1.137 140 R CA 1.836 58.124 56.100 0.315 0.000 0.951 140 R CB -0.817 29.664 30.300 0.302 0.000 0.851 140 R HN 0.418 nan 8.270 nan 0.000 0.434 141 G N 0.302 109.261 108.800 0.264 0.000 2.446 141 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 141 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 141 G C 1.257 176.287 174.900 0.217 0.000 1.168 141 G CA 0.598 45.842 45.100 0.240 0.000 0.771 141 G HN 0.410 nan 8.290 nan 0.000 0.551 142 Q N -0.829 119.071 119.800 0.167 0.000 2.124 142 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 142 Q C 2.265 178.291 176.000 0.044 0.000 0.977 142 Q CA 1.033 56.908 55.803 0.121 0.000 0.850 142 Q CB -0.254 28.559 28.738 0.125 0.000 0.901 142 Q HN 0.548 nan 8.270 nan 0.000 0.429 143 F N 0.253 120.111 119.950 -0.153 0.000 2.134 143 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 143 F C 1.510 176.971 175.800 -0.565 0.000 1.097 143 F CA 1.232 58.905 58.000 -0.545 0.000 1.264 143 F CB -0.046 38.459 39.000 -0.826 0.000 1.001 143 F HN -0.072 nan 8.300 nan 0.000 0.479 144 F N -0.997 119.043 119.950 0.150 0.000 2.416 144 F HA -0.024 4.503 4.527 -0.000 0.000 0.296 144 F C 2.215 178.002 175.800 -0.022 0.000 1.099 144 F CA 0.666 58.712 58.000 0.076 0.000 1.427 144 F CB -0.936 38.147 39.000 0.139 0.000 1.079 144 F HN -0.242 nan 8.300 nan 0.000 0.536 145 V N -0.286 119.711 119.914 0.138 0.000 2.427 145 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 145 V C 2.491 178.557 176.094 -0.046 0.000 1.051 145 V CA 1.707 64.108 62.300 0.168 0.000 1.048 145 V CB -0.988 30.969 31.823 0.223 0.000 0.666 145 V HN 0.326 nan 8.190 nan 0.000 0.456 146 A N -0.241 122.479 122.820 -0.166 0.000 1.929 146 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 146 A C 2.395 179.770 177.584 -0.348 0.000 1.176 146 A CA 1.661 53.533 52.037 -0.275 0.000 0.628 146 A CB -0.498 18.250 19.000 -0.420 0.000 0.816 146 A HN 0.447 nan 8.150 nan 0.000 0.444 147 R N -0.353 119.885 120.500 -0.436 0.000 2.070 147 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 147 R C 1.898 178.069 176.300 -0.216 0.000 1.137 147 R CA 1.724 57.625 56.100 -0.331 0.000 0.945 147 R CB -0.212 29.956 30.300 -0.220 0.000 0.845 147 R HN 0.433 nan 8.270 nan 0.000 0.430 148 E N 0.277 120.289 120.200 -0.313 0.000 2.106 148 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 148 E C 1.856 177.978 176.600 -0.797 0.000 0.984 148 E CA 1.210 57.286 56.400 -0.540 0.000 0.806 148 E CB -0.292 28.990 29.700 -0.697 0.000 0.750 148 E HN 0.450 nan 8.360 nan 0.000 0.458 149 A N 0.796 123.134 122.820 -0.804 0.000 1.902 149 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 149 A C 2.174 179.658 177.584 -0.166 0.000 1.181 149 A CA 1.568 53.391 52.037 -0.357 0.000 0.623 149 A CB -0.913 18.055 19.000 -0.053 0.000 0.818 149 A HN 0.360 nan 8.150 nan 0.000 0.443 150 Y N 0.954 121.106 120.300 -0.247 0.000 2.128 150 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 150 Y C 2.207 177.996 175.900 -0.185 0.000 1.154 150 Y CA 2.380 60.366 58.100 -0.191 0.000 1.149 150 Y CB -0.313 38.018 38.460 -0.216 0.000 0.976 150 Y HN 0.291 nan 8.280 nan 0.000 0.505 151 K N -1.066 119.117 120.400 -0.362 0.000 2.026 151 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 151 K C 1.891 178.175 176.600 -0.525 0.000 1.048 151 K CA 1.723 57.719 56.287 -0.486 0.000 0.929 151 K CB -0.359 31.867 32.500 -0.456 0.000 0.713 151 K HN 0.490 nan 8.250 nan 0.000 0.439 152 H N -0.000 118.960 119.070 -0.182 0.000 2.544 152 H HA 0.141 4.696 4.556 -0.000 0.000 0.269 152 H C 0.727 176.030 175.328 -0.041 0.000 0.970 152 H CA 0.131 56.142 56.048 -0.061 0.000 1.219 152 H CB 0.032 29.844 29.762 0.083 0.000 1.421 152 H HN 0.047 nan 8.280 nan 0.000 0.555 153 L N 2.021 123.245 121.223 0.002 0.000 2.483 153 L HA -0.041 4.299 4.340 -0.000 0.000 0.275 153 L C 0.957 177.802 176.870 -0.042 0.000 1.220 153 L CA 0.074 54.915 54.840 0.002 0.000 0.833 153 L CB 0.619 42.661 42.059 -0.028 0.000 1.102 153 L HN 0.064 nan 8.230 nan 0.000 0.490 154 E N 2.042 122.237 120.200 -0.009 0.000 2.408 154 E HA 0.122 4.472 4.350 -0.000 0.000 0.259 154 E C -0.078 176.498 176.600 -0.039 0.000 1.110 154 E CA -0.311 56.078 56.400 -0.019 0.000 0.929 154 E CB 0.697 30.397 29.700 -0.000 0.000 0.971 154 E HN 0.249 nan 8.360 nan 0.000 0.438 155 I N 1.210 121.757 120.570 -0.038 0.000 2.668 155 I HA -0.007 4.163 4.170 -0.000 0.000 0.285 155 I C 1.460 177.570 176.117 -0.012 0.000 1.168 155 I CA 1.117 62.398 61.300 -0.032 0.000 1.424 155 I CB -0.291 37.695 38.000 -0.022 0.000 1.377 155 I HN 0.794 nan 8.210 nan 0.000 0.560 156 G N 4.530 113.328 108.800 -0.004 0.000 2.141 156 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.231 156 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.231 156 G C 0.620 175.521 174.900 0.001 0.000 0.984 156 G CA -0.022 45.082 45.100 0.008 0.000 0.660 156 G HN 0.991 nan 8.290 nan 0.000 0.525 157 G N -0.761 108.035 108.800 -0.006 0.000 2.570 157 G HA2 0.556 4.516 3.960 -0.000 0.000 0.276 157 G HA3 0.556 4.516 3.960 -0.000 0.000 0.276 157 G C 0.032 174.929 174.900 -0.005 0.000 1.346 157 G CA -0.367 44.731 45.100 -0.004 0.000 1.034 157 G HN 0.435 nan 8.290 nan 0.000 0.512 158 R N -1.097 119.402 120.500 -0.002 0.000 2.604 158 R HA 0.418 4.758 4.340 -0.000 0.000 0.281 158 R C -1.846 174.456 176.300 0.004 0.000 1.020 158 R CA -0.802 55.291 56.100 -0.011 0.000 0.899 158 R CB 1.758 32.042 30.300 -0.027 0.000 1.205 158 R HN 0.373 nan 8.270 nan 0.000 0.450 159 L N 3.599 124.820 121.223 -0.003 0.000 2.372 159 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 159 L C -1.447 175.421 176.870 -0.003 0.000 0.988 159 L CA -0.515 54.329 54.840 0.007 0.000 0.833 159 L CB 1.383 43.441 42.059 -0.002 0.000 1.236 159 L HN 0.521 nan 8.230 nan 0.000 0.410 160 I N 6.042 126.617 120.570 0.008 0.000 2.355 160 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 160 I C -0.363 175.764 176.117 0.018 0.000 0.999 160 I CA -0.113 61.190 61.300 0.005 0.000 1.163 160 I CB 1.422 39.425 38.000 0.004 0.000 1.316 160 I HN 0.466 nan 8.210 nan 0.000 0.454 161 L N 5.389 126.621 121.223 0.015 0.000 2.379 161 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 161 L C -0.052 176.827 176.870 0.015 0.000 1.084 161 L CA -0.816 54.038 54.840 0.023 0.000 0.802 161 L CB 1.148 43.227 42.059 0.033 0.000 1.175 161 L HN 0.502 nan 8.230 nan 0.000 0.448 162 M N 1.471 121.078 119.600 0.013 0.000 2.088 162 M HA 0.502 4.982 4.480 -0.000 0.000 0.346 162 M C -0.064 176.215 176.300 -0.036 0.000 1.111 162 M CA -0.263 55.037 55.300 0.000 0.000 1.017 162 M CB 0.748 33.356 32.600 0.013 0.000 1.568 162 M HN 0.559 nan 8.290 nan 0.000 0.445 163 G N 1.838 110.613 108.800 -0.042 0.000 3.039 163 G HA2 0.801 4.761 3.960 -0.000 0.000 0.159 163 G HA3 0.801 4.761 3.960 -0.000 0.000 0.159 163 G C -1.270 173.587 174.900 -0.072 0.000 1.284 163 G CA -0.275 44.774 45.100 -0.085 0.000 0.996 163 G HN 0.802 nan 8.290 nan 0.000 0.592 164 S N -2.372 113.284 115.700 -0.074 0.000 2.597 164 S HA 0.193 4.663 4.470 -0.000 0.000 0.274 164 S C 0.649 175.231 174.600 -0.029 0.000 1.132 164 S CA -0.223 57.959 58.200 -0.030 0.000 0.835 164 S CB 1.058 64.251 63.200 -0.011 0.000 1.092 164 S HN 0.867 nan 8.310 nan 0.000 0.457 165 I N 2.682 123.243 120.570 -0.015 0.000 2.454 165 I HA -0.110 4.060 4.170 -0.000 0.000 0.254 165 I C 2.250 178.367 176.117 -0.001 0.000 1.156 165 I CA 2.361 63.647 61.300 -0.023 0.000 1.433 165 I CB -0.252 37.715 38.000 -0.056 0.000 1.082 165 I HN 0.948 nan 8.210 nan 0.000 0.432 166 T N -2.039 112.538 114.554 0.039 0.000 2.929 166 T HA -0.073 4.277 4.350 -0.000 0.000 0.271 166 T C 1.932 176.629 174.700 -0.004 0.000 1.085 166 T CA 0.888 63.035 62.100 0.079 0.000 1.125 166 T CB -1.175 67.822 68.868 0.215 0.000 0.874 166 T HN 0.462 nan 8.240 nan 0.000 0.494 167 G N 0.855 109.619 108.800 -0.060 0.000 2.462 167 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 167 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 167 G C 1.461 176.332 174.900 -0.048 0.000 1.121 167 G CA 0.647 45.694 45.100 -0.087 0.000 0.758 167 G HN 0.633 nan 8.290 nan 0.000 0.559 168 Q N -0.797 118.988 119.800 -0.025 0.000 2.185 168 Q HA 0.450 4.790 4.340 -0.000 0.000 0.234 168 Q C 1.048 177.053 176.000 0.009 0.000 0.819 168 Q CA -0.180 55.616 55.803 -0.011 0.000 0.961 168 Q CB 1.102 29.832 28.738 -0.013 0.000 1.140 168 Q HN 0.375 nan 8.270 nan 0.000 0.492 169 A N 1.390 124.223 122.820 0.022 0.000 2.555 169 A HA -0.017 4.303 4.320 -0.000 0.000 0.233 169 A C 0.537 178.151 177.584 0.050 0.000 1.060 169 A CA 0.591 52.653 52.037 0.042 0.000 0.759 169 A CB 0.322 19.365 19.000 0.071 0.000 0.995 169 A HN 0.222 nan 8.150 nan 0.000 0.506 170 K N 0.947 121.379 120.400 0.054 0.000 2.438 170 K HA 0.325 4.645 4.320 -0.000 0.000 0.206 170 K C 0.601 177.239 176.600 0.063 0.000 1.081 170 K CA 0.753 57.071 56.287 0.051 0.000 1.053 170 K CB 0.922 33.446 32.500 0.041 0.000 0.908 170 K HN 0.693 nan 8.250 nan 0.000 0.556 171 A N 1.092 123.962 122.820 0.082 0.000 2.609 171 A HA 0.234 4.554 4.320 -0.000 0.000 0.286 171 A C -0.096 177.556 177.584 0.113 0.000 1.138 171 A CA -0.225 51.868 52.037 0.093 0.000 0.960 171 A CB 0.606 19.669 19.000 0.104 0.000 1.208 171 A HN -0.026 nan 8.150 nan 0.000 0.541 172 V N 3.616 123.605 119.914 0.126 0.000 2.334 172 V HA 0.309 4.429 4.120 -0.000 0.000 0.267 172 V C -1.952 174.215 176.094 0.121 0.000 1.040 172 V CA -1.225 61.165 62.300 0.150 0.000 0.866 172 V CB 0.707 32.675 31.823 0.240 0.000 1.019 172 V HN 0.474 nan 8.190 nan 0.000 0.468 173 P HA 0.361 nan 4.420 nan 0.000 0.281 173 P C -0.345 177.012 177.300 0.095 0.000 1.264 173 P CA -0.666 62.467 63.100 0.055 0.000 0.824 173 P CB 0.782 32.498 31.700 0.027 0.000 1.092 174 K N -0.229 120.219 120.400 0.079 0.000 3.077 174 K HA -0.213 4.107 4.320 -0.000 0.000 0.264 174 K C 0.074 176.856 176.600 0.302 0.000 1.008 174 K CA 0.629 57.014 56.287 0.164 0.000 0.740 174 K CB -1.860 30.751 32.500 0.186 0.000 1.273 174 K HN 0.575 nan 8.250 nan 0.000 0.477 175 H N -2.014 117.080 119.070 0.040 0.000 2.865 175 H HA 0.398 4.954 4.556 -0.000 0.000 0.247 175 H C 1.160 176.486 175.328 -0.003 0.000 1.181 175 H CA 0.348 56.356 56.048 -0.066 0.000 0.975 175 H CB 0.467 30.188 29.762 -0.069 0.000 1.899 175 H HN 0.269 nan 8.280 nan 0.000 0.651 176 A N -0.176 122.687 122.820 0.072 0.000 1.902 176 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 176 A C 2.170 179.781 177.584 0.045 0.000 1.181 176 A CA 1.923 53.990 52.037 0.051 0.000 0.623 176 A CB -0.619 18.421 19.000 0.068 0.000 0.818 176 A HN 0.212 nan 8.150 nan 0.000 0.443 177 V N -1.519 118.430 119.914 0.058 0.000 2.244 177 V HA -0.267 3.853 4.120 -0.000 0.000 0.244 177 V C 2.341 178.391 176.094 -0.073 0.000 1.042 177 V CA 2.113 64.463 62.300 0.082 0.000 1.006 177 V CB -1.086 30.787 31.823 0.084 0.000 0.641 177 V HN 0.704 nan 8.190 nan 0.000 0.446 178 Y N 1.433 121.525 120.300 -0.347 0.000 2.097 178 Y HA -0.265 4.284 4.550 -0.000 0.000 0.282 178 Y C 2.793 178.420 175.900 -0.454 0.000 1.152 178 Y CA 2.042 59.843 58.100 -0.498 0.000 1.136 178 Y CB -0.452 37.519 38.460 -0.814 0.000 0.975 178 Y HN 0.203 nan 8.280 nan 0.000 0.498 179 S N 0.034 115.482 115.700 -0.419 0.000 2.370 179 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 179 S C 2.208 176.635 174.600 -0.289 0.000 1.033 179 S CA 1.272 59.288 58.200 -0.305 0.000 1.011 179 S CB -1.199 61.946 63.200 -0.093 0.000 0.852 179 S HN 0.739 nan 8.310 nan 0.000 0.457 180 G N 1.453 110.145 108.800 -0.179 0.000 2.422 180 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 180 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 180 G C 1.637 176.375 174.900 -0.269 0.000 1.146 180 G CA 1.290 46.343 45.100 -0.078 0.000 0.769 180 G HN 0.664 nan 8.290 nan 0.000 0.547 181 S N 0.225 115.526 115.700 -0.664 0.000 2.423 181 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 181 S C 2.078 176.253 174.600 -0.708 0.000 1.014 181 S CA 1.136 58.642 58.200 -1.157 0.000 0.965 181 S CB -0.022 62.368 63.200 -1.350 0.000 0.785 181 S HN 0.198 nan 8.310 nan 0.000 0.495 182 K N 1.081 121.116 120.400 -0.609 0.000 2.242 182 K HA 0.252 4.572 4.320 -0.000 0.000 0.200 182 K C 2.331 178.738 176.600 -0.323 0.000 1.050 182 K CA 0.975 56.989 56.287 -0.456 0.000 0.981 182 K CB -1.138 31.065 32.500 -0.496 0.000 0.795 182 K HN 0.482 nan 8.250 nan 0.000 0.477 183 G N 1.485 110.110 108.800 -0.291 0.000 2.422 183 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 183 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 183 G C 1.675 176.424 174.900 -0.251 0.000 1.146 183 G CA 1.070 46.044 45.100 -0.210 0.000 0.769 183 G HN 0.330 nan 8.290 nan 0.000 0.547 184 A N 1.112 123.730 122.820 -0.336 0.000 1.978 184 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 184 A C 2.276 179.416 177.584 -0.739 0.000 1.170 184 A CA 1.353 53.078 52.037 -0.521 0.000 0.636 184 A CB -0.265 18.400 19.000 -0.558 0.000 0.810 184 A HN 0.297 nan 8.150 nan 0.000 0.448 185 I N 0.338 120.619 120.570 -0.482 0.000 2.361 185 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 185 I C 2.177 178.222 176.117 -0.120 0.000 1.133 185 I CA 1.380 62.539 61.300 -0.235 0.000 1.413 185 I CB -1.700 36.233 38.000 -0.112 0.000 1.073 185 I HN 0.493 nan 8.210 nan 0.000 0.424 186 E N 0.463 120.574 120.200 -0.149 0.000 2.106 186 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 186 E C 2.075 178.639 176.600 -0.061 0.000 0.984 186 E CA 1.708 58.058 56.400 -0.084 0.000 0.806 186 E CB -0.169 29.479 29.700 -0.087 0.000 0.750 186 E HN 0.442 nan 8.360 nan 0.000 0.458 187 T N 0.914 115.402 114.554 -0.110 0.000 2.857 187 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 187 T C 1.433 176.179 174.700 0.077 0.000 1.048 187 T CA 0.663 62.732 62.100 -0.052 0.000 1.139 187 T CB -0.195 68.614 68.868 -0.098 0.000 0.874 187 T HN 0.045 nan 8.240 nan 0.000 0.455 188 F N 2.077 122.019 119.950 -0.013 0.000 2.095 188 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 188 F C 2.709 178.478 175.800 -0.052 0.000 1.104 188 F CA 0.241 58.234 58.000 -0.011 0.000 1.232 188 F CB -1.473 37.527 39.000 0.000 0.000 0.987 188 F HN 0.156 nan 8.300 nan 0.000 0.475 189 A N -0.053 122.854 122.820 0.146 0.000 1.883 189 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 189 A C 2.418 180.008 177.584 0.010 0.000 1.186 189 A CA 1.822 53.886 52.037 0.045 0.000 0.624 189 A CB -0.772 18.239 19.000 0.019 0.000 0.822 189 A HN 0.290 nan 8.150 nan 0.000 0.444 190 R N -1.145 119.361 120.500 0.012 0.000 2.083 190 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 190 R C 2.308 178.602 176.300 -0.010 0.000 1.137 190 R CA 1.820 57.914 56.100 -0.010 0.000 0.951 190 R CB -0.627 29.668 30.300 -0.009 0.000 0.851 190 R HN 0.648 nan 8.270 nan 0.000 0.434 191 C N -0.070 119.242 119.300 0.021 0.000 2.466 191 C HA 0.020 4.480 4.460 -0.000 0.000 0.278 191 C C 2.568 177.535 174.990 -0.038 0.000 1.288 191 C CA 0.489 59.513 59.018 0.009 0.000 1.722 191 C CB -0.569 27.207 27.740 0.061 0.000 2.017 191 C HN 0.500 nan 8.230 nan 0.000 0.488 192 M N 1.219 120.787 119.600 -0.053 0.000 2.296 192 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 192 M C 2.449 178.688 176.300 -0.102 0.000 1.064 192 M CA 1.583 56.804 55.300 -0.130 0.000 1.109 192 M CB -0.465 32.026 32.600 -0.181 0.000 1.396 192 M HN 0.433 nan 8.290 nan 0.000 0.430 193 A N 0.910 123.689 122.820 -0.069 0.000 1.978 193 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 193 A C 2.051 179.594 177.584 -0.068 0.000 1.170 193 A CA 1.435 53.433 52.037 -0.065 0.000 0.636 193 A CB -0.817 18.142 19.000 -0.069 0.000 0.810 193 A HN 0.470 nan 8.150 nan 0.000 0.448 194 I N -0.405 120.123 120.570 -0.070 0.000 2.133 194 I HA -0.208 3.962 4.170 -0.000 0.000 0.238 194 I C 2.043 178.117 176.117 -0.072 0.000 1.074 194 I CA 1.506 62.767 61.300 -0.065 0.000 1.342 194 I CB -0.594 37.371 38.000 -0.058 0.000 1.053 194 I HN 0.197 nan 8.210 nan 0.000 0.404 195 D N 0.974 121.307 120.400 -0.111 0.000 2.087 195 D HA -0.176 4.464 4.640 -0.000 0.000 0.192 195 D C 2.249 178.453 176.300 -0.160 0.000 0.993 195 D CA 1.562 55.458 54.000 -0.173 0.000 0.828 195 D CB -0.266 40.369 40.800 -0.276 0.000 0.968 195 D HN 0.272 nan 8.370 nan 0.000 0.448 196 M N 0.218 119.743 119.600 -0.125 0.000 2.549 196 M HA 0.004 4.484 4.480 -0.000 0.000 0.260 196 M C 1.941 178.310 176.300 0.114 0.000 1.076 196 M CA 0.520 55.868 55.300 0.080 0.000 1.090 196 M CB -0.070 32.586 32.600 0.093 0.000 1.418 196 M HN -0.048 nan 8.290 nan 0.000 0.486 197 A N 1.314 124.155 122.820 0.035 0.000 2.121 197 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 197 A C 1.507 179.126 177.584 0.058 0.000 1.154 197 A CA 1.696 53.753 52.037 0.033 0.000 0.679 197 A CB -0.669 18.330 19.000 -0.002 0.000 0.795 197 A HN 0.617 nan 8.150 nan 0.000 0.458 198 D N -0.505 119.941 120.400 0.077 0.000 2.378 198 D HA -0.112 4.528 4.640 -0.000 0.000 0.222 198 D C 1.105 177.458 176.300 0.087 0.000 0.980 198 D CA 1.126 55.175 54.000 0.082 0.000 0.907 198 D CB -0.185 40.662 40.800 0.079 0.000 0.899 198 D HN 0.442 nan 8.370 nan 0.000 0.527 199 K N -0.402 120.056 120.400 0.096 0.000 2.506 199 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 199 K C -0.182 176.432 176.600 0.024 0.000 1.045 199 K CA -0.465 55.838 56.287 0.028 0.000 1.074 199 K CB 0.704 33.168 32.500 -0.061 0.000 0.842 199 K HN -0.218 nan 8.250 nan 0.000 0.514 200 K N 0.268 120.696 120.400 0.047 0.000 3.088 200 K HA -0.200 4.120 4.320 -0.000 0.000 0.273 200 K C -0.247 176.374 176.600 0.035 0.000 1.111 200 K CA 0.847 57.163 56.287 0.048 0.000 0.803 200 K CB -2.343 30.186 32.500 0.048 0.000 1.226 200 K HN 0.340 nan 8.250 nan 0.000 0.485 201 I N 1.786 122.376 120.570 0.034 0.000 2.395 201 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 201 I C 1.216 177.339 176.117 0.010 0.000 1.023 201 I CA -0.254 61.059 61.300 0.021 0.000 1.350 201 I CB 1.187 39.208 38.000 0.035 0.000 1.409 201 I HN 0.124 nan 8.210 nan 0.000 0.507 202 T N 3.576 118.126 114.554 -0.007 0.000 2.875 202 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 202 T C -0.466 174.214 174.700 -0.033 0.000 0.995 202 T CA -0.705 61.378 62.100 -0.029 0.000 1.060 202 T CB 1.508 70.351 68.868 -0.041 0.000 0.967 202 T HN 0.230 nan 8.240 nan 0.000 0.476 203 V N 4.296 124.186 119.914 -0.042 0.000 2.407 203 V HA 0.552 4.672 4.120 -0.000 0.000 0.291 203 V C -0.508 175.564 176.094 -0.037 0.000 1.018 203 V CA -0.901 61.376 62.300 -0.037 0.000 0.842 203 V CB 1.188 32.985 31.823 -0.043 0.000 0.996 203 V HN 0.956 nan 8.190 nan 0.000 0.426 204 N N 2.485 121.168 118.700 -0.028 0.000 2.455 204 N HA 0.716 5.456 4.740 -0.000 0.000 0.278 204 N C -1.439 174.068 175.510 -0.006 0.000 1.291 204 N CA -0.464 52.574 53.050 -0.020 0.000 0.780 204 N CB 2.799 41.272 38.487 -0.025 0.000 1.520 204 N HN 0.333 nan 8.380 nan 0.000 0.486 205 V N 0.959 120.873 119.914 -0.000 0.000 2.555 205 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 205 V C -0.039 176.060 176.094 0.009 0.000 1.038 205 V CA -0.892 61.409 62.300 0.002 0.000 0.887 205 V CB 1.818 33.635 31.823 -0.010 0.000 0.991 205 V HN 0.498 nan 8.190 nan 0.000 0.434 206 V N 1.721 121.642 119.914 0.012 0.000 2.394 206 V HA 0.933 5.053 4.120 -0.000 0.000 0.282 206 V C 0.254 176.352 176.094 0.007 0.000 1.031 206 V CA -0.589 61.724 62.300 0.021 0.000 0.881 206 V CB 1.235 33.077 31.823 0.032 0.000 0.982 206 V HN 1.039 nan 8.190 nan 0.000 0.451 207 A N 6.237 129.060 122.820 0.005 0.000 2.508 207 A HA 0.845 5.165 4.320 -0.000 0.000 0.336 207 A C -2.626 174.957 177.584 -0.002 0.000 1.360 207 A CA -1.714 50.319 52.037 -0.007 0.000 0.841 207 A CB 0.417 19.406 19.000 -0.018 0.000 1.136 207 A HN 0.743 nan 8.150 nan 0.000 0.489 208 P HA 0.372 nan 4.420 nan 0.000 0.274 208 P C 0.834 178.122 177.300 -0.020 0.000 1.237 208 P CA 0.094 63.194 63.100 0.001 0.000 0.793 208 P CB 1.209 32.917 31.700 0.013 0.000 0.977 209 G N 0.233 109.013 108.800 -0.034 0.000 2.630 209 G HA2 0.481 4.441 3.960 -0.000 0.000 0.223 209 G HA3 0.481 4.441 3.960 -0.000 0.000 0.223 209 G C -0.096 174.741 174.900 -0.105 0.000 1.434 209 G CA -0.642 44.403 45.100 -0.093 0.000 1.057 209 G HN 0.589 nan 8.290 nan 0.000 0.570 210 G N -0.563 108.148 108.800 -0.150 0.000 2.378 210 G HA2 0.443 4.403 3.960 -0.000 0.000 0.255 210 G HA3 0.443 4.403 3.960 -0.000 0.000 0.255 210 G C -0.486 174.454 174.900 0.066 0.000 1.270 210 G CA -0.066 45.009 45.100 -0.042 0.000 0.876 210 G HN 0.306 nan 8.290 nan 0.000 0.521 211 I N 1.698 122.301 120.570 0.055 0.000 2.533 211 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 211 I C 0.124 176.076 176.117 -0.274 0.000 1.056 211 I CA -1.106 60.146 61.300 -0.080 0.000 1.057 211 I CB 2.135 40.124 38.000 -0.020 0.000 1.240 211 I HN 0.436 nan 8.210 nan 0.000 0.423 212 K N 5.131 125.196 120.400 -0.558 0.000 2.315 212 K HA 0.224 4.544 4.320 -0.000 0.000 0.281 212 K C 0.236 176.756 176.600 -0.132 0.000 1.086 212 K CA 0.219 56.083 56.287 -0.705 0.000 1.042 212 K CB 0.143 32.329 32.500 -0.523 0.000 0.949 212 K HN 0.865 nan 8.250 nan 0.000 0.450 213 T N -2.012 112.603 114.554 0.102 0.000 2.671 213 T HA 0.149 4.499 4.350 -0.000 0.000 0.300 213 T C 0.463 175.406 174.700 0.406 0.000 1.238 213 T CA -0.870 61.356 62.100 0.210 0.000 1.020 213 T CB 0.949 69.903 68.868 0.143 0.000 1.503 213 T HN 0.203 nan 8.240 nan 0.000 0.497 214 D N -0.020 120.537 120.400 0.260 0.000 2.144 214 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 214 D C 1.859 178.315 176.300 0.260 0.000 0.984 214 D CA 1.271 55.413 54.000 0.237 0.000 0.834 214 D CB -0.186 40.688 40.800 0.122 0.000 0.955 214 D HN 0.552 nan 8.370 nan 0.000 0.465 215 M N -0.343 119.388 119.600 0.217 0.000 2.108 215 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 215 M C 2.276 178.714 176.300 0.230 0.000 1.066 215 M CA 1.386 56.798 55.300 0.187 0.000 1.107 215 M CB -0.173 32.515 32.600 0.148 0.000 1.356 215 M HN 0.026 nan 8.290 nan 0.000 0.406 216 Y N 0.631 120.999 120.300 0.113 0.000 2.053 216 Y HA -0.370 4.180 4.550 -0.000 0.000 0.277 216 Y C 2.315 178.238 175.900 0.039 0.000 1.159 216 Y CA 2.409 60.536 58.100 0.046 0.000 1.125 216 Y CB -0.838 37.601 38.460 -0.035 0.000 0.969 216 Y HN 0.355 nan 8.280 nan 0.000 0.492 217 H N -0.339 118.867 119.070 0.228 0.000 2.319 217 H HA -0.194 4.362 4.556 -0.000 0.000 0.297 217 H C 2.326 177.654 175.328 0.001 0.000 1.097 217 H CA 1.358 57.454 56.048 0.079 0.000 1.285 217 H CB -0.670 29.189 29.762 0.163 0.000 1.368 217 H HN 0.557 nan 8.280 nan 0.000 0.495 218 A N 0.942 123.866 122.820 0.173 0.000 1.845 218 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 218 A C 2.569 180.187 177.584 0.057 0.000 1.195 218 A CA 2.563 54.663 52.037 0.105 0.000 0.616 218 A CB -0.856 18.215 19.000 0.119 0.000 0.832 218 A HN 0.331 nan 8.150 nan 0.000 0.443 219 V N -1.850 118.128 119.914 0.107 0.000 3.647 219 V HA -0.031 4.089 4.120 -0.000 0.000 0.279 219 V C 2.095 178.263 176.094 0.123 0.000 1.314 219 V CA 0.406 62.787 62.300 0.136 0.000 1.125 219 V CB -1.638 30.481 31.823 0.493 0.000 0.907 219 V HN 0.803 nan 8.190 nan 0.000 0.434 220 C N 1.353 120.652 119.300 -0.000 0.000 2.376 220 C HA -0.188 4.272 4.460 -0.000 0.000 0.275 220 C C 2.709 177.724 174.990 0.041 0.000 1.200 220 C CA 1.601 60.578 59.018 -0.068 0.000 1.756 220 C CB -1.758 25.614 27.740 -0.614 0.000 2.050 220 C HN 0.571 nan 8.230 nan 0.000 0.460 221 R N 1.547 121.976 120.500 -0.118 0.000 2.303 221 R HA -0.077 4.263 4.340 -0.000 0.000 0.225 221 R C 1.983 178.129 176.300 -0.256 0.000 1.114 221 R CA 1.397 57.395 56.100 -0.170 0.000 1.007 221 R CB -0.413 29.785 30.300 -0.170 0.000 0.861 221 R HN 0.744 nan 8.270 nan 0.000 0.471 222 E N -0.700 119.247 120.200 -0.421 0.000 2.489 222 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 222 E C 0.378 176.506 176.600 -0.786 0.000 1.057 222 E CA 0.555 56.420 56.400 -0.892 0.000 0.866 222 E CB 0.304 28.838 29.700 -1.943 0.000 0.916 222 E HN 0.484 nan 8.360 nan 0.000 0.500 223 Y N -0.232 119.930 120.300 -0.228 0.000 2.444 223 Y HA 0.267 4.817 4.550 -0.000 0.000 0.249 223 Y C 0.765 176.750 175.900 0.141 0.000 1.134 223 Y CA -0.147 57.946 58.100 -0.012 0.000 1.261 223 Y CB 0.747 39.204 38.460 -0.004 0.000 1.143 223 Y HN -0.120 nan 8.280 nan 0.000 0.523 224 I N 2.621 123.237 120.570 0.076 0.000 2.330 224 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 224 I C -2.503 173.498 176.117 -0.192 0.000 1.001 224 I CA -2.308 58.860 61.300 -0.219 0.000 1.193 224 I CB 1.257 38.858 38.000 -0.665 0.000 1.345 224 I HN -0.234 nan 8.210 nan 0.000 0.461 225 P HA -0.014 nan 4.420 nan 0.000 0.261 225 P C -0.047 177.198 177.300 -0.091 0.000 1.203 225 P CA 0.304 63.374 63.100 -0.049 0.000 0.767 225 P CB 0.152 31.870 31.700 0.030 0.000 0.785 226 N N 2.238 120.883 118.700 -0.092 0.000 2.740 226 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 226 N C 0.774 176.211 175.510 -0.122 0.000 1.062 226 N CA 1.084 54.081 53.050 -0.089 0.000 0.704 226 N CB -0.989 37.466 38.487 -0.053 0.000 0.968 226 N HN 0.650 nan 8.380 nan 0.000 0.547 227 G N 0.252 108.948 108.800 -0.174 0.000 3.233 227 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.234 227 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.234 227 G C 1.322 176.126 174.900 -0.160 0.000 1.137 227 G CA 0.263 45.239 45.100 -0.207 0.000 0.763 227 G HN 0.461 nan 8.290 nan 0.000 0.549 228 E N 1.137 121.255 120.200 -0.136 0.000 2.333 228 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 228 E C 0.560 177.110 176.600 -0.084 0.000 1.007 228 E CA 0.668 56.999 56.400 -0.115 0.000 0.845 228 E CB -0.236 29.400 29.700 -0.105 0.000 0.766 228 E HN 0.323 nan 8.360 nan 0.000 0.507 229 N N 0.599 119.253 118.700 -0.077 0.000 2.275 229 N HA 0.221 4.961 4.740 -0.000 0.000 0.236 229 N C -0.271 175.208 175.510 -0.053 0.000 1.154 229 N CA -0.099 52.918 53.050 -0.055 0.000 0.866 229 N CB 0.799 39.260 38.487 -0.044 0.000 1.093 229 N HN 0.156 nan 8.380 nan 0.000 0.515 230 L N 1.268 122.449 121.223 -0.070 0.000 2.371 230 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 230 L C 1.143 177.991 176.870 -0.037 0.000 1.124 230 L CA -0.318 54.484 54.840 -0.063 0.000 0.816 230 L CB 0.896 42.894 42.059 -0.102 0.000 1.129 230 L HN 0.098 nan 8.230 nan 0.000 0.448 231 S N 1.190 116.878 115.700 -0.019 0.000 2.624 231 S HA 0.152 4.622 4.470 -0.000 0.000 0.263 231 S C 0.851 175.458 174.600 0.012 0.000 1.287 231 S CA -0.770 57.430 58.200 0.001 0.000 0.990 231 S CB 0.872 64.076 63.200 0.007 0.000 0.950 231 S HN 0.581 nan 8.310 nan 0.000 0.561 232 N N 1.135 119.858 118.700 0.039 0.000 2.149 232 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 232 N C 1.640 177.191 175.510 0.069 0.000 1.019 232 N CA 1.595 54.688 53.050 0.072 0.000 0.857 232 N CB -0.708 37.850 38.487 0.119 0.000 0.997 232 N HN 0.867 nan 8.380 nan 0.000 0.426 233 E N 1.503 121.734 120.200 0.052 0.000 2.072 233 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 233 E C 1.403 178.023 176.600 0.034 0.000 0.985 233 E CA 1.303 57.730 56.400 0.045 0.000 0.801 233 E CB -0.172 29.548 29.700 0.032 0.000 0.750 233 E HN 0.397 nan 8.360 nan 0.000 0.452 234 E N -0.473 119.739 120.200 0.021 0.000 2.265 234 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 234 E C 1.989 178.601 176.600 0.020 0.000 0.996 234 E CA 0.905 57.314 56.400 0.016 0.000 0.832 234 E CB 0.158 29.858 29.700 0.000 0.000 0.756 234 E HN 0.157 nan 8.360 nan 0.000 0.491 235 V N 1.263 121.182 119.914 0.008 0.000 2.302 235 V HA -0.198 3.922 4.120 -0.000 0.000 0.243 235 V C 1.671 177.799 176.094 0.056 0.000 1.036 235 V CA 1.797 64.090 62.300 -0.012 0.000 1.020 235 V CB -0.278 31.514 31.823 -0.051 0.000 0.657 235 V HN 0.137 nan 8.190 nan 0.000 0.453 236 D N -0.268 120.191 120.400 0.099 0.000 2.123 236 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 236 D C 2.186 178.515 176.300 0.048 0.000 0.992 236 D CA 1.353 55.429 54.000 0.126 0.000 0.833 236 D CB -0.093 40.769 40.800 0.104 0.000 0.954 236 D HN 0.410 nan 8.370 nan 0.000 0.455 237 E N -0.761 119.454 120.200 0.024 0.000 2.106 237 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 237 E C 1.898 178.456 176.600 -0.070 0.000 0.984 237 E CA 0.788 57.178 56.400 -0.016 0.000 0.806 237 E CB -0.396 29.301 29.700 -0.006 0.000 0.750 237 E HN 0.425 nan 8.360 nan 0.000 0.458 238 Y N 0.050 120.233 120.300 -0.195 0.000 2.242 238 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 238 Y C 2.016 177.575 175.900 -0.568 0.000 1.137 238 Y CA 1.692 59.593 58.100 -0.332 0.000 1.181 238 Y CB -0.534 37.727 38.460 -0.332 0.000 0.989 238 Y HN 0.105 nan 8.280 nan 0.000 0.527 239 A N 0.419 123.047 122.820 -0.320 0.000 1.930 239 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 239 A C 2.392 179.857 177.584 -0.199 0.000 1.175 239 A CA 1.628 53.412 52.037 -0.422 0.000 0.627 239 A CB -1.396 17.697 19.000 0.155 0.000 0.815 239 A HN 0.582 nan 8.150 nan 0.000 0.443 240 A N -0.450 122.294 122.820 -0.127 0.000 1.845 240 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 240 A C 2.220 179.725 177.584 -0.130 0.000 1.195 240 A CA 2.032 54.022 52.037 -0.078 0.000 0.616 240 A CB -0.986 17.982 19.000 -0.054 0.000 0.832 240 A HN 0.447 nan 8.150 nan 0.000 0.443 241 V N -0.607 119.180 119.914 -0.212 0.000 2.407 241 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 241 V C 2.662 178.572 176.094 -0.307 0.000 1.041 241 V CA 1.691 63.859 62.300 -0.220 0.000 1.040 241 V CB -0.754 30.940 31.823 -0.215 0.000 0.671 241 V HN 0.491 nan 8.190 nan 0.000 0.455 242 Q N -1.018 118.431 119.800 -0.585 0.000 2.083 242 Q HA -0.120 4.220 4.340 -0.000 0.000 0.198 242 Q C 1.830 177.625 176.000 -0.341 0.000 0.969 242 Q CA 1.329 56.712 55.803 -0.700 0.000 0.838 242 Q CB -0.082 27.727 28.738 -1.549 0.000 0.900 242 Q HN 0.756 nan 8.270 nan 0.000 0.436 243 W N -0.098 121.132 121.300 -0.116 0.000 3.316 243 W HA 0.374 5.034 4.660 -0.000 0.000 0.327 243 W C 0.250 176.752 176.519 -0.030 0.000 1.232 243 W CA -0.377 56.944 57.345 -0.039 0.000 1.805 243 W CB 0.019 29.482 29.460 0.006 0.000 1.090 243 W HN -0.138 nan 8.180 nan 0.000 0.654 244 S N -0.420 115.342 115.700 0.104 0.000 2.584 244 S HA 0.336 4.806 4.470 -0.000 0.000 0.280 244 S C -2.205 172.404 174.600 0.015 0.000 1.162 244 S CA -0.819 57.421 58.200 0.066 0.000 0.951 244 S CB 1.770 65.013 63.200 0.072 0.000 1.108 244 S HN -0.305 nan 8.310 nan 0.000 0.464 245 P HA 0.076 nan 4.420 nan 0.000 0.222 245 P C 1.065 178.362 177.300 -0.005 0.000 1.147 245 P CA 0.684 63.784 63.100 -0.001 0.000 0.790 245 P CB 0.098 31.801 31.700 0.005 0.000 0.780 246 L N -1.269 119.956 121.223 0.002 0.000 2.622 246 L HA 0.053 4.393 4.340 -0.000 0.000 0.233 246 L C 0.513 177.379 176.870 -0.006 0.000 1.156 246 L CA 0.247 55.087 54.840 -0.001 0.000 0.866 246 L CB -0.683 41.379 42.059 0.005 0.000 0.980 246 L HN -0.035 nan 8.230 nan 0.000 0.448 247 R N 1.107 121.599 120.500 -0.012 0.000 3.333 247 R HA -0.200 4.140 4.340 -0.000 0.000 0.256 247 R C -0.119 176.172 176.300 -0.016 0.000 1.010 247 R CA 0.598 56.684 56.100 -0.024 0.000 0.680 247 R CB -1.717 28.566 30.300 -0.028 0.000 1.102 247 R HN 0.578 nan 8.270 nan 0.000 0.440 248 R N -2.742 117.756 120.500 -0.004 0.000 2.734 248 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 248 R C -0.905 175.407 176.300 0.019 0.000 1.021 248 R CA -1.115 54.986 56.100 0.001 0.000 0.893 248 R CB 1.234 31.534 30.300 -0.000 0.000 1.244 248 R HN -0.063 nan 8.270 nan 0.000 0.464 249 V N 1.007 120.930 119.914 0.014 0.000 2.686 249 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 249 V C 0.926 177.017 176.094 -0.005 0.000 1.057 249 V CA 0.116 62.429 62.300 0.022 0.000 1.012 249 V CB 1.423 33.236 31.823 -0.016 0.000 1.006 249 V HN 0.873 nan 8.190 nan 0.000 0.477 250 G N 3.450 112.252 108.800 0.003 0.000 2.432 250 G HA2 0.540 4.500 3.960 -0.000 0.000 0.257 250 G HA3 0.540 4.500 3.960 -0.000 0.000 0.257 250 G C -0.810 174.047 174.900 -0.071 0.000 1.238 250 G CA -0.369 44.722 45.100 -0.016 0.000 0.838 250 G HN 0.553 nan 8.290 nan 0.000 0.547 251 L N 2.451 123.645 121.223 -0.047 0.000 2.341 251 L HA 0.333 4.673 4.340 -0.000 0.000 0.267 251 L C -1.646 175.208 176.870 -0.027 0.000 1.009 251 L CA -2.147 52.661 54.840 -0.053 0.000 0.819 251 L CB 2.840 44.878 42.059 -0.036 0.000 1.323 251 L HN 0.300 nan 8.230 nan 0.000 0.425 252 P HA -0.200 nan 4.420 nan 0.000 0.217 252 P C 1.528 178.833 177.300 0.007 0.000 1.151 252 P CA 1.130 64.231 63.100 0.000 0.000 0.849 252 P CB 0.287 31.991 31.700 0.007 0.000 0.787 253 I N -0.413 120.160 120.570 0.004 0.000 2.493 253 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 253 I C 1.405 177.529 176.117 0.012 0.000 1.160 253 I CA 1.682 62.987 61.300 0.009 0.000 1.445 253 I CB -0.703 37.300 38.000 0.006 0.000 1.086 253 I HN -0.146 nan 8.210 nan 0.000 0.433 254 D N 0.405 120.809 120.400 0.007 0.000 2.178 254 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 254 D C 2.130 178.442 176.300 0.020 0.000 0.980 254 D CA 1.235 55.241 54.000 0.010 0.000 0.842 254 D CB 0.082 40.884 40.800 0.005 0.000 0.948 254 D HN 0.317 nan 8.370 nan 0.000 0.472 255 I N 0.919 121.502 120.570 0.021 0.000 2.400 255 I HA -0.040 4.130 4.170 -0.000 0.000 0.248 255 I C 2.572 178.713 176.117 0.039 0.000 1.109 255 I CA 0.326 61.645 61.300 0.031 0.000 1.425 255 I CB -1.449 36.567 38.000 0.027 0.000 1.094 255 I HN -0.162 nan 8.210 nan 0.000 0.425 256 A N 1.331 124.171 122.820 0.033 0.000 1.917 256 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 256 A C 2.483 180.094 177.584 0.046 0.000 1.182 256 A CA 1.731 53.789 52.037 0.035 0.000 0.633 256 A CB -0.675 18.341 19.000 0.027 0.000 0.819 256 A HN 0.336 nan 8.150 nan 0.000 0.448 257 R N -0.872 119.655 120.500 0.046 0.000 2.096 257 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 257 R C 1.976 178.339 176.300 0.104 0.000 1.127 257 R CA 1.498 57.634 56.100 0.060 0.000 0.968 257 R CB -0.472 29.852 30.300 0.040 0.000 0.861 257 R HN 0.423 nan 8.270 nan 0.000 0.440 258 V N 0.107 120.085 119.914 0.108 0.000 2.453 258 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 258 V C 2.242 178.453 176.094 0.195 0.000 1.048 258 V CA 1.240 63.650 62.300 0.184 0.000 1.049 258 V CB -0.182 31.724 31.823 0.137 0.000 0.672 258 V HN 0.115 nan 8.190 nan 0.000 0.457 259 V N -0.775 119.201 119.914 0.104 0.000 2.343 259 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 259 V C 2.537 178.654 176.094 0.039 0.000 1.051 259 V CA 2.362 64.696 62.300 0.057 0.000 1.036 259 V CB -0.617 31.230 31.823 0.040 0.000 0.654 259 V HN 0.651 nan 8.190 nan 0.000 0.451 260 C N -0.393 118.945 119.300 0.064 0.000 2.425 260 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 260 C C 2.576 177.607 174.990 0.067 0.000 1.280 260 C CA 1.011 60.060 59.018 0.052 0.000 1.744 260 C CB -1.211 26.565 27.740 0.060 0.000 1.989 260 C HN 0.712 nan 8.230 nan 0.000 0.491 261 F N 1.786 121.743 119.950 0.013 0.000 2.095 261 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 261 F C 1.984 177.797 175.800 0.021 0.000 1.104 261 F CA 1.619 59.629 58.000 0.016 0.000 1.232 261 F CB -0.822 38.188 39.000 0.016 0.000 0.987 261 F HN 0.119 nan 8.300 nan 0.000 0.475 262 L N 0.304 121.189 121.223 -0.564 0.000 2.083 262 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 262 L C 2.787 179.463 176.870 -0.323 0.000 1.083 262 L CA 1.122 55.596 54.840 -0.612 0.000 0.752 262 L CB -1.141 40.759 42.059 -0.265 0.000 0.899 262 L HN 0.314 nan 8.230 nan 0.000 0.433 263 A N -0.453 122.264 122.820 -0.172 0.000 2.067 263 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 263 A C 1.582 179.115 177.584 -0.086 0.000 1.158 263 A CA 1.033 53.013 52.037 -0.094 0.000 0.661 263 A CB -0.421 18.553 19.000 -0.043 0.000 0.801 263 A HN 0.487 nan 8.150 nan 0.000 0.452 264 S N -1.128 114.509 115.700 -0.104 0.000 2.713 264 S HA 0.226 4.696 4.470 -0.000 0.000 0.277 264 S C 0.715 175.277 174.600 -0.063 0.000 1.168 264 S CA 0.108 58.274 58.200 -0.056 0.000 0.994 264 S CB 0.557 63.755 63.200 -0.003 0.000 1.054 264 S HN 0.295 nan 8.310 nan 0.000 0.555 265 N N 0.469 119.160 118.700 -0.015 0.000 2.381 265 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 265 N C 0.825 176.347 175.510 0.021 0.000 1.025 265 N CA 1.204 54.255 53.050 0.002 0.000 0.888 265 N CB -0.463 38.033 38.487 0.015 0.000 0.965 265 N HN 0.595 nan 8.380 nan 0.000 0.438 266 D N -0.978 119.448 120.400 0.043 0.000 2.218 266 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 266 D C 1.434 177.788 176.300 0.090 0.000 0.976 266 D CA 1.084 55.174 54.000 0.150 0.000 0.853 266 D CB -0.545 40.456 40.800 0.334 0.000 0.939 266 D HN 0.421 nan 8.370 nan 0.000 0.481 267 G N -0.311 108.351 108.800 -0.229 0.000 3.141 267 G HA2 0.138 4.097 3.960 -0.000 0.000 0.218 267 G HA3 0.138 4.097 3.960 -0.000 0.000 0.218 267 G C 1.530 176.378 174.900 -0.086 0.000 1.170 267 G CA 0.384 45.254 45.100 -0.384 0.000 0.769 267 G HN 0.306 nan 8.290 nan 0.000 0.546 268 G N 0.251 109.068 108.800 0.029 0.000 2.469 268 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 268 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 268 G C 1.305 176.377 174.900 0.287 0.000 1.136 268 G CA 0.410 45.584 45.100 0.123 0.000 0.759 268 G HN 0.512 nan 8.290 nan 0.000 0.562 269 W N 0.586 121.886 121.300 0.000 0.000 3.316 269 W HA 0.400 5.060 4.660 -0.000 0.000 0.327 269 W C -0.588 175.940 176.519 0.016 0.000 1.232 269 W CA -0.391 56.962 57.345 0.013 0.000 1.805 269 W CB 0.675 30.151 29.460 0.027 0.000 1.090 269 W HN -0.194 nan 8.180 nan 0.000 0.654 270 V N 2.071 122.025 119.914 0.068 0.000 2.304 270 V HA 0.267 4.387 4.120 -0.000 0.000 0.269 270 V C 0.151 176.197 176.094 -0.081 0.000 1.036 270 V CA 0.333 62.624 62.300 -0.015 0.000 0.840 270 V CB 1.028 32.878 31.823 0.046 0.000 1.036 270 V HN -0.136 nan 8.190 nan 0.000 0.466 271 T N 2.955 117.427 114.554 -0.137 0.000 2.923 271 T HA 0.596 4.946 4.350 -0.000 0.000 0.311 271 T C 0.570 175.200 174.700 -0.117 0.000 1.183 271 T CA 0.558 62.584 62.100 -0.123 0.000 1.020 271 T CB 1.465 70.249 68.868 -0.140 0.000 1.165 271 T HN 1.352 nan 8.240 nan 0.000 0.482 272 G N 3.040 111.793 108.800 -0.080 0.000 2.160 272 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.251 272 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.251 272 G C -0.096 174.774 174.900 -0.050 0.000 1.008 272 G CA 0.247 45.308 45.100 -0.064 0.000 0.724 272 G HN 0.647 nan 8.290 nan 0.000 0.514 273 K N -0.603 119.773 120.400 -0.039 0.000 2.221 273 K HA 0.771 5.091 4.320 -0.000 0.000 0.243 273 K C -0.147 176.448 176.600 -0.008 0.000 0.968 273 K CA -0.933 55.341 56.287 -0.021 0.000 0.846 273 K CB 2.405 34.901 32.500 -0.008 0.000 1.141 273 K HN 0.175 nan 8.250 nan 0.000 0.434 274 V N 3.132 123.045 119.914 -0.003 0.000 2.378 274 V HA 0.327 4.447 4.120 -0.000 0.000 0.288 274 V C -0.372 175.730 176.094 0.014 0.000 1.016 274 V CA -0.881 61.419 62.300 -0.001 0.000 0.840 274 V CB 1.359 33.173 31.823 -0.014 0.000 0.994 274 V HN 0.486 nan 8.190 nan 0.000 0.431 275 I N 4.408 124.995 120.570 0.028 0.000 2.307 275 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 275 I C 0.999 177.132 176.117 0.027 0.000 1.021 275 I CA -0.084 61.241 61.300 0.042 0.000 1.224 275 I CB 1.095 39.144 38.000 0.082 0.000 1.376 275 I HN 0.665 nan 8.210 nan 0.000 0.470 276 G N 7.181 115.991 108.800 0.017 0.000 2.380 276 G HA2 0.560 4.520 3.960 -0.000 0.000 0.262 276 G HA3 0.560 4.520 3.960 -0.000 0.000 0.262 276 G C -0.180 174.728 174.900 0.013 0.000 1.243 276 G CA -0.283 44.822 45.100 0.009 0.000 0.865 276 G HN 0.594 nan 8.290 nan 0.000 0.513 277 I N 2.180 122.757 120.570 0.011 0.000 2.698 277 I HA 0.233 4.403 4.170 -0.000 0.000 0.276 277 I C -0.720 175.402 176.117 0.010 0.000 1.166 277 I CA -0.532 60.776 61.300 0.014 0.000 1.101 277 I CB 1.507 39.519 38.000 0.021 0.000 1.305 277 I HN 0.595 nan 8.210 nan 0.000 0.526 278 D N 1.763 122.170 120.400 0.011 0.000 2.594 278 D HA 0.185 4.825 4.640 -0.000 0.000 0.256 278 D C 1.145 177.467 176.300 0.037 0.000 1.393 278 D CA -0.049 53.961 54.000 0.016 0.000 0.797 278 D CB 0.687 41.487 40.800 0.000 0.000 1.110 278 D HN 0.463 nan 8.370 nan 0.000 0.495 279 G N 0.329 109.146 108.800 0.029 0.000 2.203 279 G HA2 0.009 3.969 3.960 -0.000 0.000 0.263 279 G HA3 0.009 3.969 3.960 -0.000 0.000 0.263 279 G C 1.170 176.091 174.900 0.035 0.000 1.012 279 G CA 0.390 45.509 45.100 0.032 0.000 0.749 279 G HN 1.461 nan 8.290 nan 0.000 0.512 280 G N -1.934 106.885 108.800 0.031 0.000 2.171 280 G HA2 0.233 4.193 3.960 -0.000 0.000 0.238 280 G HA3 0.233 4.193 3.960 -0.000 0.000 0.238 280 G C 0.678 175.606 174.900 0.048 0.000 1.039 280 G CA 0.951 46.069 45.100 0.031 0.000 0.759 280 G HN 2.273 nan 8.290 nan 0.000 0.501 281 A N -1.009 121.846 122.820 0.059 0.000 2.386 281 A HA 0.594 4.913 4.320 -0.000 0.000 0.248 281 A C 0.836 178.458 177.584 0.063 0.000 1.082 281 A CA 0.525 52.614 52.037 0.087 0.000 0.789 281 A CB 0.918 19.967 19.000 0.082 0.000 1.025 281 A HN 1.792 nan 8.150 nan 0.000 0.490 282 C N 4.180 123.538 119.300 0.095 0.000 2.321 282 C HA 0.788 5.248 4.460 -0.000 0.000 0.323 282 C C -0.196 174.850 174.990 0.093 0.000 1.191 282 C CA -0.490 58.575 59.018 0.077 0.000 1.455 282 C CB -1.407 26.380 27.740 0.079 0.000 2.083 282 C HN 0.852 nan 8.230 nan 0.000 0.442 283 M N 0.000 119.627 119.600 0.045 0.000 2.572 283 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 283 M CA 0.000 55.325 55.300 0.042 0.000 0.988 283 M CB 0.000 32.555 32.600 -0.074 0.000 1.302 283 M HN 0.000 nan 8.290 nan 0.000 0.411