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 3ivz_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVAYVQMNP QILEPDKNYS KAEKLIKEAS KQGAQLVVLP ELFDTGYNFE DATA SEQUENCE TREEVFEIAQ KIPEGETTTF LMDVARDTGV YIVAGTAEKD GDVLYNSAVV DATA SEQUENCE VGPRGFIGKY RKIHLFYREK FFFEPGDLGF RVFDLGFMKV GVMIXFDWFF DATA SEQUENCE PESARTLALK GADVIAHPAN LVMPYAPRAM PIRALENKVY TVTADRVGEE DATA SEQUENCE RGLKFIGKSL IASPKAEVLS MASETEEEVG VAEIDLSLVR NKRINDLNDI DATA SEQUENCE FKDRREEYYF R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.058 176.094 -0.060 0.000 1.182 2 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 2 V CB 0.000 31.845 31.823 0.037 0.000 1.184 3 K N 4.662 125.036 120.400 -0.044 0.000 2.201 3 K HA 0.724 5.035 4.320 -0.016 0.000 0.278 3 K C -0.378 176.203 176.600 -0.030 0.000 1.027 3 K CA -0.364 55.892 56.287 -0.051 0.000 0.909 3 K CB 1.886 34.357 32.500 -0.049 0.000 1.062 3 K HN 0.876 nan 8.250 nan 0.000 0.465 4 V N -1.074 118.811 119.914 -0.049 0.000 2.919 4 V HA 0.960 5.071 4.120 -0.016 0.000 0.316 4 V C -0.705 175.362 176.094 -0.046 0.000 1.077 4 V CA -0.885 61.400 62.300 -0.024 0.000 0.977 4 V CB 1.695 33.506 31.823 -0.021 0.000 1.039 4 V HN 0.840 nan 8.190 nan 0.000 0.441 5 A N 2.009 124.807 122.820 -0.037 0.000 2.587 5 A HA 0.891 5.202 4.320 -0.016 0.000 0.293 5 A C -1.252 176.308 177.584 -0.040 0.000 1.087 5 A CA -0.699 51.263 52.037 -0.125 0.000 0.692 5 A CB 1.681 20.589 19.000 -0.154 0.000 1.291 5 A HN 1.832 nan 8.150 nan 0.000 0.407 6 Y N -0.678 119.626 120.300 0.006 0.000 2.420 6 Y HA 0.766 5.306 4.550 -0.017 0.000 0.334 6 Y C -0.589 175.305 175.900 -0.009 0.000 1.094 6 Y CA -1.452 56.647 58.100 -0.001 0.000 1.126 6 Y CB 1.324 39.785 38.460 0.000 0.000 1.217 6 Y HN 0.296 nan 8.280 nan 0.000 0.462 7 V N 3.859 123.878 119.914 0.175 0.000 2.334 7 V HA 0.247 4.358 4.120 -0.016 0.000 0.281 7 V C -0.539 175.651 176.094 0.160 0.000 1.016 7 V CA -0.624 61.746 62.300 0.116 0.000 0.832 7 V CB 1.095 32.932 31.823 0.023 0.000 0.999 7 V HN 0.892 nan 8.190 nan 0.000 0.439 8 Q N 6.645 126.563 119.800 0.196 0.000 2.340 8 Q HA 0.760 5.090 4.340 -0.016 0.000 0.259 8 Q C -0.578 175.466 176.000 0.073 0.000 0.964 8 Q CA -0.469 55.401 55.803 0.112 0.000 0.900 8 Q CB 1.259 30.062 28.738 0.107 0.000 1.228 8 Q HN 0.885 nan 8.270 nan 0.000 0.449 9 M N 1.494 121.123 119.600 0.047 0.000 2.744 9 M HA 0.599 5.070 4.480 -0.016 0.000 0.283 9 M C -1.327 174.991 176.300 0.030 0.000 1.275 9 M CA -1.136 54.195 55.300 0.051 0.000 0.796 9 M CB 1.733 34.378 32.600 0.075 0.000 1.739 9 M HN 0.356 nan 8.290 nan 0.000 0.454 10 N N 1.450 120.172 118.700 0.037 0.000 2.851 10 N HA 0.528 5.258 4.740 -0.016 0.000 0.248 10 N C -2.879 172.647 175.510 0.026 0.000 1.221 10 N CA -1.617 51.448 53.050 0.025 0.000 0.847 10 N CB 0.775 39.285 38.487 0.037 0.000 1.150 10 N HN 0.390 nan 8.380 nan 0.000 0.507 11 P HA 0.003 nan 4.420 nan 0.000 0.262 11 P C -0.607 176.689 177.300 -0.006 0.000 1.182 11 P CA 0.243 63.347 63.100 0.007 0.000 0.761 11 P CB 0.423 32.118 31.700 -0.009 0.000 0.795 12 Q N 2.850 122.637 119.800 -0.021 0.000 2.314 12 Q HA 0.272 4.602 4.340 -0.016 0.000 0.257 12 Q C 0.349 176.332 176.000 -0.028 0.000 0.975 12 Q CA -0.529 55.263 55.803 -0.018 0.000 0.933 12 Q CB 0.875 29.597 28.738 -0.026 0.000 1.195 12 Q HN 0.538 nan 8.270 nan 0.000 0.426 13 I N 3.763 124.331 120.570 -0.004 0.000 2.752 13 I HA -0.204 3.957 4.170 -0.016 0.000 0.289 13 I C 0.587 176.712 176.117 0.014 0.000 1.197 13 I CA 0.473 61.777 61.300 0.007 0.000 1.432 13 I CB 0.122 38.130 38.000 0.013 0.000 1.359 13 I HN 0.766 nan 8.210 nan 0.000 0.571 14 L N 5.561 126.804 121.223 0.034 0.000 4.429 14 L HA -0.244 4.087 4.340 -0.016 0.000 0.422 14 L C -0.097 176.736 176.870 -0.061 0.000 1.149 14 L CA 0.499 55.340 54.840 0.002 0.000 0.972 14 L CB -1.862 40.211 42.059 0.023 0.000 2.059 14 L HN 0.701 nan 8.230 nan 0.000 0.870 15 E N -0.639 119.502 120.200 -0.098 0.000 3.312 15 E HA 0.198 4.538 4.350 -0.016 0.000 0.215 15 E C -1.666 174.780 176.600 -0.257 0.000 1.160 15 E CA -1.610 54.708 56.400 -0.137 0.000 1.267 15 E CB 0.793 30.437 29.700 -0.093 0.000 1.361 15 E HN 0.172 nan 8.360 nan 0.000 0.433 16 P HA -0.198 nan 4.420 nan 0.000 0.216 16 P C 0.839 177.579 177.300 -0.934 0.000 1.150 16 P CA 1.181 63.836 63.100 -0.742 0.000 0.843 16 P CB 0.340 31.634 31.700 -0.676 0.000 0.787 17 D N -0.514 119.607 120.400 -0.466 0.000 2.117 17 D HA -0.135 4.496 4.640 -0.016 0.000 0.197 17 D C 1.786 177.974 176.300 -0.187 0.000 0.987 17 D CA 1.136 54.989 54.000 -0.245 0.000 0.829 17 D CB -0.447 40.310 40.800 -0.071 0.000 0.961 17 D HN 0.237 nan 8.370 nan 0.000 0.460 18 K N 0.351 120.651 120.400 -0.167 0.000 2.103 18 K HA -0.090 4.220 4.320 -0.016 0.000 0.207 18 K C 1.640 178.187 176.600 -0.089 0.000 1.048 18 K CA 0.854 57.085 56.287 -0.094 0.000 0.930 18 K CB -0.016 32.440 32.500 -0.073 0.000 0.716 18 K HN 0.099 nan 8.250 nan 0.000 0.444 19 N N 0.023 118.609 118.700 -0.191 0.000 2.290 19 N HA -0.082 4.649 4.740 -0.016 0.000 0.179 19 N C 1.722 177.258 175.510 0.044 0.000 1.016 19 N CA 1.001 53.996 53.050 -0.092 0.000 0.871 19 N CB -0.256 38.099 38.487 -0.221 0.000 0.987 19 N HN 0.177 nan 8.380 nan 0.000 0.431 20 Y N 1.476 121.651 120.300 -0.208 0.000 2.128 20 Y HA -0.078 4.451 4.550 -0.036 0.000 0.284 20 Y C 2.830 178.615 175.900 -0.191 0.000 1.154 20 Y CA 0.392 58.129 58.100 -0.605 0.000 1.149 20 Y CB -1.099 36.773 38.460 -0.980 0.000 0.976 20 Y HN 0.028 nan 8.280 nan 0.000 0.505 21 S N -0.360 115.389 115.700 0.081 0.000 2.368 21 S HA -0.215 4.246 4.470 -0.016 0.000 0.225 21 S C 2.224 176.905 174.600 0.135 0.000 1.030 21 S CA 1.686 59.957 58.200 0.119 0.000 0.999 21 S CB -0.184 63.058 63.200 0.069 0.000 0.844 21 S HN 0.303 nan 8.310 nan 0.000 0.459 22 K N 1.644 122.112 120.400 0.115 0.000 2.057 22 K HA 0.160 4.470 4.320 -0.016 0.000 0.207 22 K C 2.035 178.726 176.600 0.152 0.000 1.049 22 K CA 1.579 57.936 56.287 0.116 0.000 0.931 22 K CB -1.038 31.518 32.500 0.093 0.000 0.714 22 K HN 0.316 nan 8.250 nan 0.000 0.440 23 A N 0.954 123.912 122.820 0.229 0.000 1.883 23 A HA -0.222 4.088 4.320 -0.016 0.000 0.217 23 A C 2.207 179.933 177.584 0.236 0.000 1.186 23 A CA 1.966 54.141 52.037 0.229 0.000 0.624 23 A CB -0.724 18.484 19.000 0.346 0.000 0.822 23 A HN 0.564 nan 8.150 nan 0.000 0.444 24 E N -0.209 120.205 120.200 0.357 0.000 2.085 24 E HA -0.257 4.084 4.350 -0.016 0.000 0.194 24 E C 2.132 178.804 176.600 0.120 0.000 0.994 24 E CA 1.591 58.141 56.400 0.250 0.000 0.801 24 E CB -0.152 29.743 29.700 0.326 0.000 0.743 24 E HN 0.650 nan 8.360 nan 0.000 0.453 25 K N 0.500 120.967 120.400 0.111 0.000 2.026 25 K HA -0.156 4.155 4.320 -0.016 0.000 0.208 25 K C 2.299 178.927 176.600 0.045 0.000 1.048 25 K CA 1.178 57.505 56.287 0.067 0.000 0.929 25 K CB -0.107 32.431 32.500 0.064 0.000 0.713 25 K HN 0.161 nan 8.250 nan 0.000 0.439 26 L N 0.683 121.937 121.223 0.051 0.000 2.109 26 L HA -0.094 4.237 4.340 -0.016 0.000 0.207 26 L C 2.442 179.314 176.870 0.004 0.000 1.086 26 L CA 0.716 55.572 54.840 0.027 0.000 0.760 26 L CB -0.293 41.786 42.059 0.035 0.000 0.910 26 L HN 0.174 nan 8.230 nan 0.000 0.437 27 I N -0.007 120.566 120.570 0.004 0.000 2.286 27 I HA -0.277 3.883 4.170 -0.016 0.000 0.248 27 I C 2.444 178.545 176.117 -0.028 0.000 1.115 27 I CA 1.391 62.675 61.300 -0.025 0.000 1.392 27 I CB -0.199 37.774 38.000 -0.045 0.000 1.065 27 I HN 0.221 nan 8.210 nan 0.000 0.418 28 K N 0.382 120.775 120.400 -0.013 0.000 2.103 28 K HA -0.116 4.194 4.320 -0.016 0.000 0.204 28 K C 1.997 178.586 176.600 -0.018 0.000 1.052 28 K CA 0.875 57.152 56.287 -0.016 0.000 0.945 28 K CB -0.025 32.472 32.500 -0.004 0.000 0.722 28 K HN 0.278 nan 8.250 nan 0.000 0.443 29 E N 0.739 120.930 120.200 -0.014 0.000 2.085 29 E HA -0.198 4.143 4.350 -0.016 0.000 0.194 29 E C 2.072 178.650 176.600 -0.037 0.000 0.994 29 E CA 1.284 57.672 56.400 -0.021 0.000 0.801 29 E CB -0.104 29.586 29.700 -0.015 0.000 0.743 29 E HN 0.312 nan 8.360 nan 0.000 0.453 30 A N 1.230 124.023 122.820 -0.045 0.000 1.873 30 A HA -0.154 4.157 4.320 -0.016 0.000 0.215 30 A C 2.366 179.920 177.584 -0.050 0.000 1.186 30 A CA 1.792 53.792 52.037 -0.062 0.000 0.616 30 A CB -0.645 18.313 19.000 -0.069 0.000 0.823 30 A HN 0.263 nan 8.150 nan 0.000 0.442 31 S N -0.420 115.256 115.700 -0.041 0.000 2.400 31 S HA -0.238 4.222 4.470 -0.016 0.000 0.232 31 S C 2.054 176.632 174.600 -0.036 0.000 1.025 31 S CA 2.083 60.260 58.200 -0.037 0.000 0.993 31 S CB -0.326 62.851 63.200 -0.039 0.000 0.808 31 S HN 0.591 nan 8.310 nan 0.000 0.478 32 K N 0.142 120.521 120.400 -0.034 0.000 2.155 32 K HA 0.061 4.371 4.320 -0.016 0.000 0.203 32 K C 2.119 178.699 176.600 -0.034 0.000 1.052 32 K CA 1.071 57.339 56.287 -0.031 0.000 0.948 32 K CB -0.102 32.383 32.500 -0.025 0.000 0.728 32 K HN 0.458 nan 8.250 nan 0.000 0.448 33 Q N -1.040 118.736 119.800 -0.040 0.000 2.444 33 Q HA 0.052 4.382 4.340 -0.016 0.000 0.206 33 Q C 0.588 176.561 176.000 -0.046 0.000 0.948 33 Q CA 0.582 56.358 55.803 -0.044 0.000 0.946 33 Q CB 0.736 29.442 28.738 -0.055 0.000 1.027 33 Q HN 0.644 nan 8.270 nan 0.000 0.513 34 G N 0.382 109.156 108.800 -0.043 0.000 2.232 34 G HA2 -0.283 3.667 3.960 -0.016 0.000 0.226 34 G HA3 -0.283 3.667 3.960 -0.016 0.000 0.226 34 G C 0.342 175.216 174.900 -0.042 0.000 0.996 34 G CA -0.248 44.826 45.100 -0.044 0.000 0.626 34 G HN 0.524 nan 8.290 nan 0.000 0.509 35 A N 0.407 123.202 122.820 -0.041 0.000 2.591 35 A HA 0.419 4.729 4.320 -0.016 0.000 0.244 35 A C 1.441 179.026 177.584 0.001 0.000 1.031 35 A CA 1.582 53.603 52.037 -0.027 0.000 0.767 35 A CB 0.264 19.241 19.000 -0.038 0.000 0.942 35 A HN 0.405 nan 8.150 nan 0.000 0.514 36 Q N 0.610 120.432 119.800 0.036 0.000 2.391 36 Q HA 0.187 4.518 4.340 -0.016 0.000 0.211 36 Q C -0.165 175.972 176.000 0.228 0.000 0.908 36 Q CA 0.409 56.276 55.803 0.107 0.000 0.920 36 Q CB 0.171 28.941 28.738 0.054 0.000 1.056 36 Q HN 0.671 nan 8.270 nan 0.000 0.523 37 L N 0.576 121.891 121.223 0.154 0.000 2.356 37 L HA 0.515 4.846 4.340 -0.016 0.000 0.277 37 L C -1.346 175.566 176.870 0.070 0.000 0.996 37 L CA -0.793 54.131 54.840 0.140 0.000 0.822 37 L CB 2.102 44.217 42.059 0.093 0.000 1.256 37 L HN -0.281 nan 8.230 nan 0.000 0.413 38 V N 5.524 125.474 119.914 0.060 0.000 2.531 38 V HA 0.575 4.685 4.120 -0.016 0.000 0.301 38 V C -0.654 175.455 176.094 0.024 0.000 1.034 38 V CA -0.693 61.619 62.300 0.019 0.000 0.865 38 V CB 2.012 33.828 31.823 -0.012 0.000 0.995 38 V HN 0.513 nan 8.190 nan 0.000 0.424 39 V N 6.139 126.078 119.914 0.042 0.000 2.417 39 V HA 0.545 4.656 4.120 -0.016 0.000 0.291 39 V C -0.313 175.802 176.094 0.036 0.000 1.024 39 V CA -0.521 61.812 62.300 0.054 0.000 0.861 39 V CB 1.495 33.377 31.823 0.098 0.000 0.985 39 V HN 0.574 nan 8.190 nan 0.000 0.436 40 L N 6.715 127.931 121.223 -0.012 0.000 2.365 40 L HA 0.680 5.010 4.340 -0.016 0.000 0.267 40 L C -2.297 174.586 176.870 0.022 0.000 1.033 40 L CA -1.933 52.875 54.840 -0.053 0.000 0.802 40 L CB 1.164 43.059 42.059 -0.273 0.000 1.267 40 L HN 0.394 nan 8.230 nan 0.000 0.457 41 P HA 0.078 nan 4.420 nan 0.000 0.272 41 P C -0.928 176.456 177.300 0.140 0.000 1.240 41 P CA -0.574 62.559 63.100 0.055 0.000 0.791 41 P CB 0.366 32.079 31.700 0.022 0.000 0.978 42 E N 1.975 122.234 120.200 0.099 0.000 2.452 42 E HA -0.024 4.317 4.350 -0.016 0.000 0.261 42 E C -0.027 176.682 176.600 0.182 0.000 0.987 42 E CA -0.141 56.354 56.400 0.158 0.000 0.926 42 E CB -0.322 29.466 29.700 0.147 0.000 0.934 42 E HN 0.349 nan 8.360 nan 0.000 0.452 43 L N 4.813 126.165 121.223 0.214 0.000 3.739 43 L HA -0.283 4.048 4.340 -0.016 0.000 0.442 43 L C 0.832 177.779 176.870 0.129 0.000 1.241 43 L CA 0.334 55.284 54.840 0.183 0.000 0.819 43 L CB -1.979 40.210 42.059 0.217 0.000 1.679 43 L HN 0.670 nan 8.230 nan 0.000 0.889 44 F N 0.173 120.175 119.950 0.086 0.000 2.365 44 F HA -0.096 4.426 4.527 -0.008 0.000 0.300 44 F C 1.887 177.708 175.800 0.035 0.000 1.090 44 F CA 1.409 59.442 58.000 0.055 0.000 1.408 44 F CB -0.169 38.882 39.000 0.085 0.000 1.060 44 F HN 0.375 nan 8.300 nan 0.000 0.534 45 D N 0.102 119.937 120.400 -0.941 0.000 2.201 45 D HA -0.092 4.538 4.640 -0.016 0.000 0.209 45 D C 1.935 177.988 176.300 -0.411 0.000 0.961 45 D CA 1.730 55.188 54.000 -0.904 0.000 0.861 45 D CB -1.373 38.976 40.800 -0.752 0.000 0.997 45 D HN 0.435 nan 8.370 nan 0.000 0.486 46 T N -3.262 111.190 114.554 -0.170 0.000 3.044 46 T HA 0.426 4.767 4.350 -0.016 0.000 0.255 46 T C 1.326 176.073 174.700 0.078 0.000 1.073 46 T CA 0.449 62.567 62.100 0.029 0.000 1.125 46 T CB -0.152 68.872 68.868 0.260 0.000 0.908 46 T HN 0.556 nan 8.240 nan 0.000 0.480 47 G N 0.534 109.342 108.800 0.013 0.000 2.728 47 G HA2 -0.167 3.783 3.960 -0.016 0.000 0.294 47 G HA3 -0.167 3.783 3.960 -0.016 0.000 0.294 47 G C -0.174 174.611 174.900 -0.192 0.000 1.342 47 G CA 0.052 45.123 45.100 -0.048 0.000 0.866 47 G HN 0.408 nan 8.290 nan 0.000 0.534 48 Y N 0.364 120.395 120.300 -0.448 0.000 2.673 48 Y HA 0.382 4.923 4.550 -0.015 0.000 0.278 48 Y C 1.775 177.215 175.900 -0.767 0.000 1.127 48 Y CA 0.788 58.603 58.100 -0.476 0.000 1.261 48 Y CB 0.490 38.920 38.460 -0.050 0.000 1.412 48 Y HN 0.506 nan 8.280 nan 0.000 0.496 49 N N 1.598 120.131 118.700 -0.279 0.000 3.303 49 N HA 0.088 4.818 4.740 -0.016 0.000 0.304 49 N C -1.563 173.829 175.510 -0.195 0.000 1.302 49 N CA -0.122 52.886 53.050 -0.069 0.000 1.213 49 N CB -1.056 37.532 38.487 0.168 0.000 1.481 49 N HN 0.021 nan 8.380 nan 0.000 0.546 50 F N 0.098 119.965 119.950 -0.138 0.000 2.518 50 F HA 0.108 4.628 4.527 -0.011 0.000 0.359 50 F C 1.853 177.610 175.800 -0.073 0.000 1.118 50 F CA -0.447 57.359 58.000 -0.323 0.000 1.287 50 F CB 0.716 39.105 39.000 -1.019 0.000 1.132 50 F HN 0.298 nan 8.300 nan 0.000 0.587 51 E N 0.494 120.809 120.200 0.191 0.000 2.290 51 E HA 0.038 4.378 4.350 -0.016 0.000 0.197 51 E C 0.188 176.957 176.600 0.283 0.000 0.948 51 E CA 0.651 57.188 56.400 0.229 0.000 0.895 51 E CB 0.130 29.904 29.700 0.125 0.000 0.865 51 E HN 0.588 nan 8.360 nan 0.000 0.486 52 T N -2.658 112.023 114.554 0.210 0.000 2.907 52 T HA 0.417 4.757 4.350 -0.016 0.000 0.292 52 T C 0.605 175.417 174.700 0.186 0.000 1.043 52 T CA -0.735 61.495 62.100 0.218 0.000 1.003 52 T CB 1.812 70.719 68.868 0.064 0.000 1.084 52 T HN 0.078 nan 8.240 nan 0.000 0.483 53 R N 0.250 120.917 120.500 0.277 0.000 2.115 53 R HA -0.080 4.250 4.340 -0.016 0.000 0.230 53 R C 1.512 177.783 176.300 -0.047 0.000 1.111 53 R CA 1.514 57.712 56.100 0.163 0.000 0.976 53 R CB -0.227 30.161 30.300 0.146 0.000 0.870 53 R HN 0.759 nan 8.270 nan 0.000 0.445 54 E N 0.816 120.996 120.200 -0.033 0.000 2.118 54 E HA -0.244 4.096 4.350 -0.016 0.000 0.195 54 E C 1.731 178.303 176.600 -0.047 0.000 0.992 54 E CA 1.945 58.327 56.400 -0.031 0.000 0.804 54 E CB -0.129 29.551 29.700 -0.034 0.000 0.741 54 E HN 0.657 nan 8.360 nan 0.000 0.458 55 E N 0.424 120.563 120.200 -0.101 0.000 2.150 55 E HA -0.134 4.206 4.350 -0.016 0.000 0.193 55 E C 2.148 178.603 176.600 -0.241 0.000 0.985 55 E CA 1.239 57.566 56.400 -0.121 0.000 0.814 55 E CB -0.294 29.367 29.700 -0.065 0.000 0.752 55 E HN 0.195 nan 8.360 nan 0.000 0.466 56 V N 0.017 119.629 119.914 -0.504 0.000 2.407 56 V HA -0.133 3.977 4.120 -0.016 0.000 0.245 56 V C 1.950 177.837 176.094 -0.346 0.000 1.041 56 V CA 1.302 63.182 62.300 -0.700 0.000 1.040 56 V CB -0.508 30.349 31.823 -1.611 0.000 0.671 56 V HN 0.339 nan 8.190 nan 0.000 0.455 57 F N 1.607 121.354 119.950 -0.339 0.000 2.087 57 F HA -0.251 4.278 4.527 0.005 0.000 0.299 57 F C 2.376 178.091 175.800 -0.142 0.000 1.100 57 F CA 2.603 60.484 58.000 -0.199 0.000 1.226 57 F CB -0.321 38.587 39.000 -0.154 0.000 0.983 57 F HN 0.294 nan 8.300 nan 0.000 0.479 58 E N -0.100 120.106 120.200 0.010 0.000 2.114 58 E HA -0.270 4.070 4.350 -0.016 0.000 0.199 58 E C 2.027 178.564 176.600 -0.106 0.000 1.008 58 E CA 2.113 58.498 56.400 -0.026 0.000 0.810 58 E CB -0.407 29.281 29.700 -0.020 0.000 0.739 58 E HN 0.721 nan 8.360 nan 0.000 0.456 59 I N -3.232 117.253 120.570 -0.141 0.000 4.035 59 I HA 0.298 4.459 4.170 -0.016 0.000 0.321 59 I C 0.832 176.863 176.117 -0.144 0.000 1.289 59 I CA -0.424 60.800 61.300 -0.126 0.000 1.236 59 I CB 0.388 38.326 38.000 -0.103 0.000 1.076 59 I HN -0.218 nan 8.210 nan 0.000 0.418 60 A N 2.372 125.071 122.820 -0.201 0.000 2.511 60 A HA 0.303 4.614 4.320 -0.016 0.000 0.242 60 A C 0.073 177.563 177.584 -0.156 0.000 1.069 60 A CA 0.149 52.087 52.037 -0.164 0.000 0.763 60 A CB 0.148 19.034 19.000 -0.190 0.000 1.001 60 A HN 0.428 nan 8.150 nan 0.000 0.498 61 Q N 1.133 120.892 119.800 -0.068 0.000 2.215 61 Q HA 0.331 4.661 4.340 -0.016 0.000 0.256 61 Q C -0.521 175.456 176.000 -0.039 0.000 0.972 61 Q CA -0.427 55.349 55.803 -0.046 0.000 0.889 61 Q CB 1.531 30.276 28.738 0.011 0.000 1.281 61 Q HN 0.713 nan 8.270 nan 0.000 0.456 62 K N 1.031 121.401 120.400 -0.049 0.000 2.237 62 K HA 0.422 4.732 4.320 -0.016 0.000 0.270 62 K C -0.193 176.366 176.600 -0.067 0.000 1.015 62 K CA -0.112 56.146 56.287 -0.048 0.000 0.949 62 K CB 0.673 33.140 32.500 -0.055 0.000 0.976 62 K HN 0.406 nan 8.250 nan 0.000 0.472 63 I N 4.336 124.853 120.570 -0.088 0.000 2.378 63 I HA 0.202 4.362 4.170 -0.016 0.000 0.291 63 I C -1.561 174.358 176.117 -0.329 0.000 0.992 63 I CA -1.847 59.325 61.300 -0.213 0.000 1.154 63 I CB 1.947 39.874 38.000 -0.121 0.000 1.315 63 I HN 0.548 nan 8.210 nan 0.000 0.448 64 P HA 0.022 nan 4.420 nan 0.000 0.267 64 P C 0.646 177.759 177.300 -0.312 0.000 1.289 64 P CA 0.371 63.042 63.100 -0.714 0.000 0.866 64 P CB 0.290 31.329 31.700 -1.101 0.000 1.309 65 E N 0.453 120.535 120.200 -0.196 0.000 2.371 65 E HA 0.036 4.377 4.350 -0.016 0.000 0.194 65 E C 0.984 177.541 176.600 -0.072 0.000 1.012 65 E CA 0.205 56.540 56.400 -0.109 0.000 0.860 65 E CB -0.664 28.989 29.700 -0.079 0.000 0.811 65 E HN 0.033 nan 8.360 nan 0.000 0.502 66 G N 1.234 109.992 108.800 -0.070 0.000 2.653 66 G HA2 -0.036 3.915 3.960 -0.016 0.000 0.265 66 G HA3 -0.036 3.915 3.960 -0.016 0.000 0.265 66 G C 0.474 175.367 174.900 -0.011 0.000 1.237 66 G CA -0.299 44.781 45.100 -0.034 0.000 0.946 66 G HN 0.101 nan 8.290 nan 0.000 0.522 67 E N -0.873 119.337 120.200 0.017 0.000 2.150 67 E HA -0.101 4.239 4.350 -0.016 0.000 0.193 67 E C 2.651 179.237 176.600 -0.024 0.000 0.985 67 E CA 1.432 57.842 56.400 0.017 0.000 0.814 67 E CB -0.026 29.720 29.700 0.077 0.000 0.752 67 E HN 0.466 nan 8.360 nan 0.000 0.466 68 T N 0.452 115.055 114.554 0.082 0.000 2.737 68 T HA -0.102 4.239 4.350 -0.016 0.000 0.265 68 T C 2.043 176.855 174.700 0.187 0.000 1.038 68 T CA 1.544 63.740 62.100 0.160 0.000 1.144 68 T CB -0.344 68.691 68.868 0.277 0.000 0.866 68 T HN 0.141 nan 8.240 nan 0.000 0.434 69 T N 1.784 116.402 114.554 0.106 0.000 2.821 69 T HA -0.094 4.247 4.350 -0.016 0.000 0.267 69 T C 2.278 176.995 174.700 0.029 0.000 1.046 69 T CA 1.436 63.580 62.100 0.074 0.000 1.139 69 T CB -0.630 68.218 68.868 -0.033 0.000 0.871 69 T HN 0.360 nan 8.240 nan 0.000 0.454 70 T N 1.962 116.518 114.554 0.003 0.000 2.708 70 T HA -0.056 4.285 4.350 -0.016 0.000 0.266 70 T C 1.552 176.237 174.700 -0.025 0.000 1.037 70 T CA 1.168 63.258 62.100 -0.016 0.000 1.146 70 T CB -0.483 68.375 68.868 -0.017 0.000 0.865 70 T HN 0.448 nan 8.240 nan 0.000 0.435 71 F N 1.860 121.696 119.950 -0.190 0.000 2.095 71 F HA -0.048 4.469 4.527 -0.017 0.000 0.298 71 F C 1.867 177.596 175.800 -0.118 0.000 1.104 71 F CA 1.232 59.086 58.000 -0.243 0.000 1.232 71 F CB -0.679 37.964 39.000 -0.595 0.000 0.987 71 F HN 0.060 nan 8.300 nan 0.000 0.475 72 L N -0.344 120.645 121.223 -0.390 0.000 2.093 72 L HA -0.229 4.101 4.340 -0.016 0.000 0.208 72 L C 2.644 179.328 176.870 -0.310 0.000 1.085 72 L CA 1.523 56.090 54.840 -0.455 0.000 0.755 72 L CB -0.618 41.396 42.059 -0.074 0.000 0.904 72 L HN 0.267 nan 8.230 nan 0.000 0.435 73 M N -0.510 118.989 119.600 -0.169 0.000 2.117 73 M HA -0.228 4.242 4.480 -0.016 0.000 0.262 73 M C 1.801 178.006 176.300 -0.157 0.000 1.065 73 M CA 1.645 56.873 55.300 -0.120 0.000 1.114 73 M CB -0.361 32.208 32.600 -0.051 0.000 1.361 73 M HN 0.174 nan 8.290 nan 0.000 0.408 74 D N -0.158 120.135 120.400 -0.178 0.000 2.097 74 D HA -0.136 4.494 4.640 -0.016 0.000 0.195 74 D C 2.030 178.211 176.300 -0.198 0.000 0.989 74 D CA 1.299 55.205 54.000 -0.157 0.000 0.827 74 D CB -0.398 40.333 40.800 -0.115 0.000 0.966 74 D HN 0.129 nan 8.370 nan 0.000 0.456 75 V N 1.087 120.803 119.914 -0.330 0.000 2.392 75 V HA -0.235 3.876 4.120 -0.016 0.000 0.249 75 V C 2.400 178.361 176.094 -0.221 0.000 1.059 75 V CA 1.902 64.019 62.300 -0.307 0.000 1.051 75 V CB -0.741 30.785 31.823 -0.495 0.000 0.658 75 V HN 0.205 nan 8.190 nan 0.000 0.455 76 A N -0.708 121.976 122.820 -0.228 0.000 1.930 76 A HA -0.104 4.206 4.320 -0.016 0.000 0.215 76 A C 2.404 179.881 177.584 -0.178 0.000 1.176 76 A CA 1.163 53.079 52.037 -0.201 0.000 0.632 76 A CB -0.459 18.407 19.000 -0.223 0.000 0.819 76 A HN 0.404 nan 8.150 nan 0.000 0.445 77 R N -0.138 120.270 120.500 -0.155 0.000 2.083 77 R HA -0.174 4.156 4.340 -0.016 0.000 0.237 77 R C 0.930 177.170 176.300 -0.100 0.000 1.137 77 R CA 1.907 57.937 56.100 -0.118 0.000 0.951 77 R CB -0.243 30.001 30.300 -0.094 0.000 0.851 77 R HN 0.447 nan 8.270 nan 0.000 0.434 78 D N -1.581 118.760 120.400 -0.100 0.000 2.323 78 D HA -0.059 4.572 4.640 -0.016 0.000 0.209 78 D C 1.512 177.768 176.300 -0.074 0.000 0.973 78 D CA 1.334 55.288 54.000 -0.077 0.000 0.874 78 D CB 0.284 41.044 40.800 -0.068 0.000 0.930 78 D HN 0.414 nan 8.370 nan 0.000 0.521 79 T N -4.605 109.895 114.554 -0.090 0.000 2.971 79 T HA 0.359 4.700 4.350 -0.016 0.000 0.252 79 T C 1.763 176.417 174.700 -0.077 0.000 1.022 79 T CA 0.459 62.512 62.100 -0.077 0.000 0.980 79 T CB 0.785 69.605 68.868 -0.080 0.000 1.044 79 T HN 0.119 nan 8.240 nan 0.000 0.501 80 G N 1.605 110.345 108.800 -0.100 0.000 2.159 80 G HA2 -0.236 3.714 3.960 -0.016 0.000 0.256 80 G HA3 -0.236 3.714 3.960 -0.016 0.000 0.256 80 G C 0.215 175.053 174.900 -0.104 0.000 0.977 80 G CA 0.309 45.348 45.100 -0.103 0.000 0.652 80 G HN 1.464 nan 8.290 nan 0.000 0.531 81 V N -2.486 117.365 119.914 -0.106 0.000 2.997 81 V HA 0.822 4.932 4.120 -0.016 0.000 0.311 81 V C 0.374 176.382 176.094 -0.143 0.000 1.066 81 V CA -1.807 60.472 62.300 -0.034 0.000 1.039 81 V CB 1.076 32.892 31.823 -0.011 0.000 1.081 81 V HN 0.245 nan 8.190 nan 0.000 0.467 82 Y N 2.152 122.467 120.300 0.026 0.000 2.334 82 Y HA 0.722 5.263 4.550 -0.015 0.000 0.328 82 Y C 0.323 176.211 175.900 -0.020 0.000 1.130 82 Y CA -0.424 57.683 58.100 0.011 0.000 1.163 82 Y CB 1.528 40.020 38.460 0.053 0.000 1.207 82 Y HN 0.534 nan 8.280 nan 0.000 0.471 83 I N 3.346 123.950 120.570 0.056 0.000 2.466 83 I HA 0.396 4.557 4.170 -0.016 0.000 0.289 83 I C -1.240 174.884 176.117 0.010 0.000 1.026 83 I CA -0.973 60.330 61.300 0.004 0.000 1.078 83 I CB 1.813 39.774 38.000 -0.065 0.000 1.249 83 I HN 0.198 nan 8.210 nan 0.000 0.429 84 V N 5.130 125.056 119.914 0.020 0.000 2.384 84 V HA 0.823 4.933 4.120 -0.016 0.000 0.287 84 V C 0.014 176.136 176.094 0.045 0.000 1.020 84 V CA -0.364 61.956 62.300 0.033 0.000 0.850 84 V CB 1.404 33.261 31.823 0.056 0.000 0.987 84 V HN 0.847 nan 8.190 nan 0.000 0.436 85 A N 3.546 126.419 122.820 0.087 0.000 2.449 85 A HA 0.866 5.176 4.320 -0.016 0.000 0.302 85 A C 0.054 177.797 177.584 0.265 0.000 1.048 85 A CA -0.221 51.885 52.037 0.116 0.000 0.708 85 A CB 1.700 20.724 19.000 0.039 0.000 1.274 85 A HN 1.021 nan 8.150 nan 0.000 0.410 86 G N 0.135 109.127 108.800 0.320 0.000 2.415 86 G HA2 0.547 4.497 3.960 -0.016 0.000 0.269 86 G HA3 0.547 4.497 3.960 -0.016 0.000 0.269 86 G C -0.217 174.918 174.900 0.393 0.000 1.209 86 G CA 0.376 45.670 45.100 0.323 0.000 0.835 86 G HN 1.187 nan 8.290 nan 0.000 0.534 87 T N -0.388 114.322 114.554 0.260 0.000 3.097 87 T HA 0.553 4.893 4.350 -0.016 0.000 0.332 87 T C -0.217 174.576 174.700 0.155 0.000 1.269 87 T CA 0.029 62.247 62.100 0.196 0.000 1.076 87 T CB 1.058 70.064 68.868 0.229 0.000 1.209 87 T HN 1.194 nan 8.240 nan 0.000 0.474 88 A N 3.523 126.442 122.820 0.165 0.000 2.444 88 A HA 0.485 4.795 4.320 -0.016 0.000 0.273 88 A C 0.306 178.001 177.584 0.185 0.000 1.136 88 A CA -0.212 51.977 52.037 0.252 0.000 0.799 88 A CB -0.062 19.133 19.000 0.324 0.000 1.081 88 A HN 0.808 nan 8.150 nan 0.000 0.509 89 E N 2.914 123.247 120.200 0.222 0.000 2.134 89 E HA 0.257 4.597 4.350 -0.016 0.000 0.278 89 E C -0.397 176.303 176.600 0.166 0.000 0.959 89 E CA -0.550 55.956 56.400 0.177 0.000 0.783 89 E CB 0.599 30.425 29.700 0.209 0.000 1.095 89 E HN 0.578 nan 8.360 nan 0.000 0.399 90 K N 3.885 124.307 120.400 0.036 0.000 2.312 90 K HA 0.071 4.382 4.320 -0.016 0.000 0.287 90 K C -1.045 175.588 176.600 0.054 0.000 1.062 90 K CA -0.324 55.937 56.287 -0.044 0.000 0.934 90 K CB 0.696 33.059 32.500 -0.229 0.000 1.027 90 K HN 0.359 nan 8.250 nan 0.000 0.478 91 D N 3.952 124.432 120.400 0.132 0.000 2.408 91 D HA 0.278 4.909 4.640 -0.016 0.000 0.261 91 D C 0.610 176.994 176.300 0.139 0.000 1.190 91 D CA 0.612 54.713 54.000 0.168 0.000 0.910 91 D CB 0.787 41.786 40.800 0.331 0.000 1.097 91 D HN 0.817 nan 8.370 nan 0.000 0.522 92 G N 4.784 113.642 108.800 0.097 0.000 2.675 92 G HA2 -0.362 3.588 3.960 -0.016 0.000 0.312 92 G HA3 -0.362 3.588 3.960 -0.016 0.000 0.312 92 G C 0.490 175.506 174.900 0.193 0.000 1.186 92 G CA 0.799 45.965 45.100 0.109 0.000 0.965 92 G HN 0.583 nan 8.290 nan 0.000 0.548 93 D N 0.120 120.631 120.400 0.185 0.000 2.501 93 D HA 0.533 5.163 4.640 -0.016 0.000 0.226 93 D C 0.240 176.656 176.300 0.192 0.000 1.198 93 D CA 0.035 54.173 54.000 0.230 0.000 0.830 93 D CB 0.914 41.749 40.800 0.059 0.000 1.014 93 D HN 0.574 nan 8.370 nan 0.000 0.496 94 V N 0.363 120.401 119.914 0.206 0.000 2.876 94 V HA 0.465 4.576 4.120 -0.016 0.000 0.312 94 V C -0.792 175.328 176.094 0.043 0.000 1.085 94 V CA -0.921 61.406 62.300 0.045 0.000 0.945 94 V CB 2.597 34.373 31.823 -0.079 0.000 1.017 94 V HN 0.134 nan 8.190 nan 0.000 0.428 95 L N 3.450 124.646 121.223 -0.045 0.000 2.346 95 L HA 0.642 4.973 4.340 -0.016 0.000 0.274 95 L C -1.520 175.365 176.870 0.024 0.000 1.007 95 L CA -0.641 54.236 54.840 0.062 0.000 0.818 95 L CB 1.948 44.069 42.059 0.102 0.000 1.284 95 L HN 0.532 nan 8.230 nan 0.000 0.424 96 Y N 0.537 121.060 120.300 0.371 0.000 2.485 96 Y HA 0.302 4.840 4.550 -0.020 0.000 0.345 96 Y C 0.240 176.120 175.900 -0.032 0.000 0.998 96 Y CA -0.861 57.375 58.100 0.226 0.000 1.059 96 Y CB 1.610 40.109 38.460 0.064 0.000 1.234 96 Y HN 0.440 nan 8.280 nan 0.000 0.461 97 N N 1.849 120.361 118.700 -0.313 0.000 2.439 97 N HA 0.210 4.941 4.740 -0.016 0.000 0.243 97 N C -1.229 174.196 175.510 -0.141 0.000 1.088 97 N CA 0.246 52.929 53.050 -0.611 0.000 0.940 97 N CB 0.460 38.480 38.487 -0.779 0.000 1.180 97 N HN 0.607 nan 8.380 nan 0.000 0.505 98 S N 0.978 116.670 115.700 -0.015 0.000 2.664 98 S HA 0.867 5.327 4.470 -0.016 0.000 0.304 98 S C -0.667 174.034 174.600 0.168 0.000 1.099 98 S CA -0.763 57.473 58.200 0.061 0.000 1.003 98 S CB 1.728 64.980 63.200 0.085 0.000 1.092 98 S HN 0.655 nan 8.310 nan 0.000 0.525 99 A N 1.205 124.166 122.820 0.236 0.000 2.371 99 A HA 0.768 5.079 4.320 -0.016 0.000 0.311 99 A C -0.496 177.224 177.584 0.227 0.000 1.068 99 A CA -0.781 51.417 52.037 0.267 0.000 0.744 99 A CB 0.835 20.036 19.000 0.334 0.000 1.239 99 A HN 0.935 nan 8.150 nan 0.000 0.435 100 V N 0.391 120.426 119.914 0.202 0.000 2.581 100 V HA 0.846 4.956 4.120 -0.016 0.000 0.303 100 V C -0.372 175.737 176.094 0.026 0.000 1.041 100 V CA -0.755 61.651 62.300 0.176 0.000 0.907 100 V CB 1.308 33.307 31.823 0.294 0.000 0.994 100 V HN 0.633 nan 8.190 nan 0.000 0.442 101 V N 4.889 124.690 119.914 -0.187 0.000 2.384 101 V HA 0.705 4.815 4.120 -0.016 0.000 0.287 101 V C 0.035 176.000 176.094 -0.216 0.000 1.020 101 V CA -0.311 61.819 62.300 -0.284 0.000 0.850 101 V CB 1.308 32.738 31.823 -0.656 0.000 0.987 101 V HN 1.099 nan 8.190 nan 0.000 0.436 102 V N 1.932 121.798 119.914 -0.080 0.000 2.709 102 V HA 1.077 5.187 4.120 -0.016 0.000 0.308 102 V C 0.150 176.172 176.094 -0.119 0.000 1.062 102 V CA -0.146 62.119 62.300 -0.058 0.000 0.901 102 V CB 1.468 33.293 31.823 0.004 0.000 1.003 102 V HN 0.903 nan 8.190 nan 0.000 0.425 103 G N 2.612 111.298 108.800 -0.191 0.000 3.013 103 G HA2 0.714 4.664 3.960 -0.016 0.000 0.278 103 G HA3 0.714 4.664 3.960 -0.016 0.000 0.278 103 G C -2.254 172.425 174.900 -0.369 0.000 1.353 103 G CA -1.666 43.118 45.100 -0.525 0.000 1.043 103 G HN 0.524 nan 8.290 nan 0.000 0.523 104 P HA -0.084 nan 4.420 nan 0.000 0.217 104 P C 1.816 179.040 177.300 -0.127 0.000 1.148 104 P CA 0.875 63.837 63.100 -0.229 0.000 0.828 104 P CB 0.188 31.765 31.700 -0.205 0.000 0.783 105 R N -1.254 119.188 120.500 -0.098 0.000 2.193 105 R HA 0.111 4.441 4.340 -0.016 0.000 0.229 105 R C 1.373 177.663 176.300 -0.016 0.000 1.110 105 R CA 1.080 57.161 56.100 -0.031 0.000 0.988 105 R CB -0.494 29.810 30.300 0.007 0.000 0.871 105 R HN 0.290 nan 8.270 nan 0.000 0.458 106 G N 0.235 109.016 108.800 -0.032 0.000 2.301 106 G HA2 -0.219 3.732 3.960 -0.016 0.000 0.194 106 G HA3 -0.219 3.732 3.960 -0.016 0.000 0.194 106 G C -1.329 173.609 174.900 0.063 0.000 1.266 106 G CA -0.457 44.657 45.100 0.023 0.000 1.210 106 G HN 0.155 nan 8.290 nan 0.000 0.524 107 F N 1.929 121.860 119.950 -0.031 0.000 2.424 107 F HA 0.718 5.242 4.527 -0.005 0.000 0.356 107 F C 1.279 177.073 175.800 -0.010 0.000 1.110 107 F CA -0.639 57.345 58.000 -0.027 0.000 1.161 107 F CB 0.545 39.538 39.000 -0.013 0.000 1.115 107 F HN 0.382 nan 8.300 nan 0.000 0.507 108 I N 4.053 124.251 120.570 -0.619 0.000 2.429 108 I HA 0.318 4.478 4.170 -0.016 0.000 0.247 108 I C 1.315 176.936 176.117 -0.827 0.000 1.099 108 I CA 0.815 61.797 61.300 -0.531 0.000 1.422 108 I CB -0.369 37.474 38.000 -0.262 0.000 1.112 108 I HN 0.764 nan 8.210 nan 0.000 0.430 109 G N 0.625 108.655 108.800 -1.283 0.000 2.349 109 G HA2 0.379 4.330 3.960 -0.016 0.000 0.294 109 G HA3 0.379 4.330 3.960 -0.016 0.000 0.294 109 G C -1.801 172.825 174.900 -0.457 0.000 1.380 109 G CA -0.731 43.873 45.100 -0.826 0.000 0.811 109 G HN 0.093 nan 8.290 nan 0.000 0.519 110 K N -1.391 119.089 120.400 0.134 0.000 2.443 110 K HA 0.777 5.088 4.320 -0.016 0.000 0.251 110 K C -1.950 174.899 176.600 0.415 0.000 0.972 110 K CA -1.092 55.355 56.287 0.268 0.000 0.833 110 K CB 2.880 35.571 32.500 0.319 0.000 1.317 110 K HN 0.747 nan 8.250 nan 0.000 0.441 111 Y N 0.911 121.347 120.300 0.227 0.000 2.425 111 Y HA 0.453 4.994 4.550 -0.015 0.000 0.344 111 Y C -1.338 174.609 175.900 0.079 0.000 0.969 111 Y CA -0.892 57.316 58.100 0.181 0.000 1.052 111 Y CB 2.112 40.725 38.460 0.255 0.000 1.215 111 Y HN 0.634 nan 8.280 nan 0.000 0.451 112 R N 4.832 124.788 120.500 -0.906 0.000 2.295 112 R HA 0.284 4.615 4.340 -0.016 0.000 0.324 112 R C -0.811 174.831 176.300 -1.096 0.000 0.968 112 R CA -1.074 54.567 56.100 -0.765 0.000 0.837 112 R CB 1.427 31.395 30.300 -0.553 0.000 1.133 112 R HN 0.631 nan 8.270 nan 0.000 0.450 113 K N 3.887 123.942 120.400 -0.575 0.000 2.430 113 K HA -0.049 4.261 4.320 -0.016 0.000 0.280 113 K C 0.908 177.431 176.600 -0.129 0.000 1.063 113 K CA 0.000 56.179 56.287 -0.180 0.000 1.071 113 K CB 0.454 33.011 32.500 0.096 0.000 0.899 113 K HN 0.532 nan 8.250 nan 0.000 0.473 114 I N 3.296 123.802 120.570 -0.106 0.000 2.333 114 I HA -0.130 4.030 4.170 -0.016 0.000 0.246 114 I C 0.404 176.351 176.117 -0.283 0.000 1.106 114 I CA 1.019 62.136 61.300 -0.306 0.000 1.411 114 I CB -0.646 36.986 38.000 -0.612 0.000 1.082 114 I HN 0.627 nan 8.210 nan 0.000 0.420 115 H N 1.468 120.611 119.070 0.122 0.000 2.746 115 H HA 0.426 4.972 4.556 -0.016 0.000 0.269 115 H C -0.118 175.476 175.328 0.444 0.000 1.248 115 H CA -0.414 55.736 56.048 0.170 0.000 1.258 115 H CB 0.371 30.143 29.762 0.016 0.000 1.441 115 H HN 0.030 nan 8.280 nan 0.000 0.508 116 L N 2.773 124.250 121.223 0.422 0.000 2.426 116 L HA 0.121 4.452 4.340 -0.016 0.000 0.271 116 L C -0.090 177.080 176.870 0.501 0.000 1.169 116 L CA -0.011 55.078 54.840 0.415 0.000 0.836 116 L CB 0.536 42.748 42.059 0.255 0.000 1.112 116 L HN 0.518 nan 8.230 nan 0.000 0.465 117 F N 3.176 123.277 119.950 0.252 0.000 2.411 117 F HA 0.308 4.824 4.527 -0.017 0.000 0.352 117 F C 0.390 176.293 175.800 0.171 0.000 1.123 117 F CA -0.129 57.884 58.000 0.021 0.000 1.044 117 F CB 0.517 39.493 39.000 -0.040 0.000 1.135 117 F HN 0.479 nan 8.300 nan 0.000 0.461 118 Y N 3.326 123.278 120.300 -0.580 0.000 2.865 118 Y HA -0.460 4.080 4.550 -0.017 0.000 0.468 118 Y C 1.492 177.219 175.900 -0.289 0.000 1.177 118 Y CA 1.841 59.595 58.100 -0.577 0.000 2.596 118 Y CB -0.664 37.300 38.460 -0.827 0.000 1.207 118 Y HN 0.636 nan 8.280 nan 0.000 0.627 119 R N 0.969 121.525 120.500 0.093 0.000 2.299 119 R HA 0.017 4.348 4.340 -0.016 0.000 0.197 119 R C 1.675 177.987 176.300 0.019 0.000 0.971 119 R CA 0.873 57.004 56.100 0.052 0.000 1.030 119 R CB -0.218 30.339 30.300 0.429 0.000 0.932 119 R HN 0.581 nan 8.270 nan 0.000 0.477 120 E N 1.207 121.533 120.200 0.210 0.000 2.171 120 E HA -0.231 4.109 4.350 -0.016 0.000 0.197 120 E C 1.271 177.992 176.600 0.201 0.000 0.997 120 E CA 1.262 57.920 56.400 0.429 0.000 0.810 120 E CB 0.048 30.043 29.700 0.492 0.000 0.738 120 E HN 0.305 nan 8.360 nan 0.000 0.467 121 K N -0.138 120.185 120.400 -0.129 0.000 2.360 121 K HA -0.109 4.201 4.320 -0.016 0.000 0.201 121 K C 1.284 177.681 176.600 -0.339 0.000 1.046 121 K CA 0.780 56.925 56.287 -0.237 0.000 0.945 121 K CB -0.013 32.276 32.500 -0.352 0.000 0.750 121 K HN 0.109 nan 8.250 nan 0.000 0.464 122 F N -1.063 118.669 119.950 -0.363 0.000 2.743 122 F HA 0.101 4.617 4.527 -0.018 0.000 0.297 122 F C 1.163 176.561 175.800 -0.670 0.000 1.131 122 F CA 0.373 58.020 58.000 -0.589 0.000 1.426 122 F CB 0.054 38.522 39.000 -0.887 0.000 1.116 122 F HN -0.081 nan 8.300 nan 0.000 0.583 123 F N -2.458 117.482 119.950 -0.016 0.000 2.577 123 F HA 0.294 4.814 4.527 -0.013 0.000 0.276 123 F C 0.396 175.939 175.800 -0.427 0.000 1.032 123 F CA -0.685 57.116 58.000 -0.332 0.000 1.297 123 F CB -0.443 38.172 39.000 -0.641 0.000 1.061 123 F HN -0.385 nan 8.300 nan 0.000 0.680 124 F N 0.867 120.919 119.950 0.170 0.000 2.523 124 F HA 0.492 5.007 4.527 -0.020 0.000 0.329 124 F C 0.372 176.150 175.800 -0.036 0.000 1.061 124 F CA -1.384 56.653 58.000 0.062 0.000 0.967 124 F CB 0.679 39.760 39.000 0.135 0.000 1.218 124 F HN -0.310 nan 8.300 nan 0.000 0.480 125 E N 1.657 121.887 120.200 0.050 0.000 2.313 125 E HA 0.317 4.658 4.350 -0.016 0.000 0.272 125 E C -2.462 174.211 176.600 0.122 0.000 1.038 125 E CA -2.428 53.955 56.400 -0.027 0.000 0.863 125 E CB 0.326 29.871 29.700 -0.258 0.000 1.060 125 E HN 0.168 nan 8.360 nan 0.000 0.402 126 P HA 0.044 nan 4.420 nan 0.000 0.268 126 P C 0.109 177.490 177.300 0.135 0.000 1.205 126 P CA 0.098 63.253 63.100 0.092 0.000 0.771 126 P CB 0.494 32.212 31.700 0.029 0.000 0.858 127 G N 1.917 110.730 108.800 0.022 0.000 2.491 127 G HA2 0.176 4.127 3.960 -0.016 0.000 0.238 127 G HA3 0.176 4.127 3.960 -0.016 0.000 0.238 127 G C 0.020 174.836 174.900 -0.140 0.000 1.277 127 G CA -0.325 44.707 45.100 -0.113 0.000 0.851 127 G HN 0.574 nan 8.290 nan 0.000 0.573 128 D N 0.233 120.526 120.400 -0.177 0.000 2.527 128 D HA 0.010 4.640 4.640 -0.016 0.000 0.224 128 D C 1.388 177.604 176.300 -0.139 0.000 1.217 128 D CA -0.164 53.764 54.000 -0.120 0.000 0.819 128 D CB -0.019 40.762 40.800 -0.032 0.000 1.061 128 D HN 0.360 nan 8.370 nan 0.000 0.515 129 L N 0.110 121.220 121.223 -0.188 0.000 2.640 129 L HA 0.486 4.816 4.340 -0.016 0.000 0.230 129 L C 1.109 177.929 176.870 -0.083 0.000 1.123 129 L CA 0.077 54.847 54.840 -0.117 0.000 0.900 129 L CB -0.172 41.829 42.059 -0.098 0.000 1.146 129 L HN 0.252 nan 8.230 nan 0.000 0.484 130 G N 0.590 109.305 108.800 -0.142 0.000 2.782 130 G HA2 -0.278 3.673 3.960 -0.016 0.000 0.228 130 G HA3 -0.278 3.673 3.960 -0.016 0.000 0.228 130 G C -0.601 174.242 174.900 -0.096 0.000 1.372 130 G CA -0.705 44.314 45.100 -0.135 0.000 0.862 130 G HN 0.032 nan 8.290 nan 0.000 0.547 131 F N 1.431 121.447 119.950 0.110 0.000 2.390 131 F HA 0.549 5.067 4.527 -0.015 0.000 0.361 131 F C 1.448 177.218 175.800 -0.051 0.000 1.124 131 F CA -0.288 57.745 58.000 0.054 0.000 1.149 131 F CB 1.090 40.088 39.000 -0.004 0.000 1.160 131 F HN 0.306 nan 8.300 nan 0.000 0.501 132 R N 2.192 122.719 120.500 0.045 0.000 2.604 132 R HA 0.751 5.082 4.340 -0.016 0.000 0.287 132 R C -1.294 174.741 176.300 -0.443 0.000 0.970 132 R CA -1.048 54.900 56.100 -0.253 0.000 0.946 132 R CB 2.337 32.373 30.300 -0.440 0.000 1.127 132 R HN 0.327 nan 8.270 nan 0.000 0.473 133 V N 3.727 123.340 119.914 -0.502 0.000 2.487 133 V HA 0.412 4.522 4.120 -0.016 0.000 0.298 133 V C -1.017 174.792 176.094 -0.474 0.000 1.028 133 V CA -0.690 61.389 62.300 -0.369 0.000 0.860 133 V CB 1.390 33.121 31.823 -0.154 0.000 0.991 133 V HN 0.528 nan 8.190 nan 0.000 0.427 134 F N 2.275 122.201 119.950 -0.041 0.000 2.411 134 F HA 0.420 4.938 4.527 -0.014 0.000 0.352 134 F C 0.444 176.181 175.800 -0.104 0.000 1.123 134 F CA -0.740 57.222 58.000 -0.063 0.000 1.044 134 F CB 1.143 40.105 39.000 -0.063 0.000 1.135 134 F HN 0.381 nan 8.300 nan 0.000 0.461 135 D N 4.237 124.664 120.400 0.045 0.000 2.336 135 D HA 0.186 4.817 4.640 -0.016 0.000 0.249 135 D C 0.621 176.870 176.300 -0.085 0.000 1.213 135 D CA 0.193 54.167 54.000 -0.043 0.000 0.870 135 D CB 0.888 41.668 40.800 -0.033 0.000 1.076 135 D HN 0.551 nan 8.370 nan 0.000 0.483 136 L N 2.738 123.809 121.223 -0.253 0.000 2.592 136 L HA 0.243 4.574 4.340 -0.016 0.000 0.227 136 L C 1.854 178.575 176.870 -0.247 0.000 1.127 136 L CA 0.189 54.803 54.840 -0.378 0.000 0.884 136 L CB -0.161 41.345 42.059 -0.922 0.000 1.065 136 L HN 0.692 nan 8.230 nan 0.000 0.457 137 G N 1.728 110.432 108.800 -0.160 0.000 4.365 137 G HA2 -0.420 3.531 3.960 -0.016 0.000 0.214 137 G HA3 -0.420 3.531 3.960 -0.016 0.000 0.214 137 G C 0.684 175.574 174.900 -0.017 0.000 1.450 137 G CA 0.551 45.638 45.100 -0.021 0.000 0.937 137 G HN 0.342 nan 8.290 nan 0.000 0.625 138 F N 1.700 121.596 119.950 -0.090 0.000 2.615 138 F HA 0.679 5.196 4.527 -0.017 0.000 0.297 138 F C 0.938 176.688 175.800 -0.085 0.000 1.124 138 F CA 0.792 58.745 58.000 -0.078 0.000 1.451 138 F CB -0.036 38.916 39.000 -0.080 0.000 1.103 138 F HN 0.636 nan 8.300 nan 0.000 0.569 139 M N -0.453 118.687 119.600 -0.767 0.000 2.603 139 M HA 0.508 4.978 4.480 -0.016 0.000 0.275 139 M C -1.793 174.264 176.300 -0.405 0.000 1.226 139 M CA -0.903 54.096 55.300 -0.500 0.000 0.870 139 M CB 2.390 34.678 32.600 -0.521 0.000 1.716 139 M HN -0.211 nan 8.290 nan 0.000 0.482 140 K N 1.870 122.144 120.400 -0.210 0.000 2.235 140 K HA 0.674 4.984 4.320 -0.016 0.000 0.266 140 K C -1.395 175.157 176.600 -0.081 0.000 0.980 140 K CA -0.851 55.360 56.287 -0.128 0.000 0.849 140 K CB 2.399 34.857 32.500 -0.070 0.000 1.098 140 K HN 0.557 nan 8.250 nan 0.000 0.445 141 V N 2.493 122.390 119.914 -0.029 0.000 2.357 141 V HA 0.325 4.436 4.120 -0.016 0.000 0.284 141 V C 0.558 176.734 176.094 0.137 0.000 1.018 141 V CA -0.907 61.420 62.300 0.044 0.000 0.841 141 V CB 1.393 33.239 31.823 0.038 0.000 0.991 141 V HN 0.926 nan 8.190 nan 0.000 0.437 142 G N 3.432 112.281 108.800 0.082 0.000 2.476 142 G HA2 0.563 4.513 3.960 -0.016 0.000 0.269 142 G HA3 0.563 4.513 3.960 -0.016 0.000 0.269 142 G C -0.860 174.108 174.900 0.113 0.000 1.195 142 G CA -0.328 44.811 45.100 0.064 0.000 0.843 142 G HN 0.575 nan 8.290 nan 0.000 0.545 143 V N 2.672 122.635 119.914 0.082 0.000 2.577 143 V HA 0.666 4.776 4.120 -0.016 0.000 0.303 143 V C 0.171 176.110 176.094 -0.259 0.000 1.042 143 V CA -0.552 61.774 62.300 0.043 0.000 0.872 143 V CB 1.296 33.257 31.823 0.230 0.000 0.998 143 V HN 1.003 nan 8.190 nan 0.000 0.423 144 M N 4.595 124.148 119.600 -0.079 0.000 2.667 144 M HA 0.837 5.307 4.480 -0.016 0.000 0.286 144 M C -1.846 174.677 176.300 0.371 0.000 1.270 144 M CA -0.626 54.658 55.300 -0.027 0.000 0.826 144 M CB 2.699 35.359 32.600 0.101 0.000 1.743 144 M HN 0.390 nan 8.290 nan 0.000 0.460 148 D N 2.042 122.690 120.400 0.415 0.000 2.239 148 D HA -0.236 4.395 4.640 -0.016 0.000 0.202 148 D C 2.299 178.678 176.300 0.132 0.000 0.993 148 D CA 1.949 56.179 54.000 0.383 0.000 0.874 148 D CB -0.693 40.441 40.800 0.557 0.000 0.922 148 D HN 0.700 nan 8.370 nan 0.000 0.464 149 W N 0.421 121.759 121.300 0.064 0.000 2.350 149 W HA -0.201 4.449 4.660 -0.017 0.000 0.289 149 W C 1.766 178.225 176.519 -0.101 0.000 1.215 149 W CA 0.095 57.389 57.345 -0.085 0.000 1.236 149 W CB -1.340 28.094 29.460 -0.043 0.000 1.130 149 W HN -0.082 nan 8.180 nan 0.000 0.541 150 F N 1.432 120.579 119.950 -1.338 0.000 2.234 150 F HA 0.063 4.580 4.527 -0.016 0.000 0.299 150 F C 0.568 175.655 175.800 -1.189 0.000 1.087 150 F CA 0.637 57.578 58.000 -1.764 0.000 1.340 150 F CB -0.590 37.200 39.000 -2.015 0.000 1.031 150 F HN -0.347 nan 8.300 nan 0.000 0.500 151 F N 1.997 121.577 119.950 -0.616 0.000 2.413 151 F HA 0.285 4.803 4.527 -0.016 0.000 0.359 151 F C -1.479 174.114 175.800 -0.344 0.000 1.122 151 F CA -2.591 55.111 58.000 -0.497 0.000 1.160 151 F CB 0.039 38.668 39.000 -0.619 0.000 1.146 151 F HN -0.173 nan 8.300 nan 0.000 0.514 152 P HA -0.179 nan 4.420 nan 0.000 0.219 152 P C 0.993 178.248 177.300 -0.075 0.000 1.146 152 P CA 1.321 64.350 63.100 -0.119 0.000 0.808 152 P CB 0.204 31.838 31.700 -0.110 0.000 0.779 153 E N -0.565 119.619 120.200 -0.027 0.000 2.209 153 E HA -0.131 4.209 4.350 -0.016 0.000 0.196 153 E C 2.032 178.511 176.600 -0.201 0.000 0.993 153 E CA 1.312 57.700 56.400 -0.020 0.000 0.819 153 E CB -0.777 28.960 29.700 0.062 0.000 0.745 153 E HN 0.239 nan 8.360 nan 0.000 0.477 154 S N 0.690 116.217 115.700 -0.288 0.000 2.344 154 S HA -0.189 4.271 4.470 -0.016 0.000 0.217 154 S C 2.180 176.390 174.600 -0.650 0.000 1.033 154 S CA 1.128 58.852 58.200 -0.795 0.000 1.017 154 S CB -0.531 62.437 63.200 -0.386 0.000 0.941 154 S HN 0.448 nan 8.310 nan 0.000 0.430 155 A N 1.667 124.299 122.820 -0.314 0.000 1.972 155 A HA -0.117 4.193 4.320 -0.016 0.000 0.219 155 A C 2.059 179.551 177.584 -0.153 0.000 1.169 155 A CA 1.909 53.825 52.037 -0.202 0.000 0.635 155 A CB -0.525 18.408 19.000 -0.112 0.000 0.810 155 A HN 0.368 nan 8.150 nan 0.000 0.446 156 R N -0.151 120.263 120.500 -0.142 0.000 2.066 156 R HA -0.075 4.256 4.340 -0.016 0.000 0.232 156 R C 2.051 178.277 176.300 -0.122 0.000 1.131 156 R CA 2.498 58.548 56.100 -0.083 0.000 0.955 156 R CB -1.360 28.906 30.300 -0.057 0.000 0.851 156 R HN 0.401 nan 8.270 nan 0.000 0.432 157 T N 1.452 115.900 114.554 -0.176 0.000 2.665 157 T HA -0.154 4.186 4.350 -0.016 0.000 0.268 157 T C 1.753 176.383 174.700 -0.117 0.000 1.035 157 T CA 1.790 63.805 62.100 -0.142 0.000 1.151 157 T CB -0.284 68.505 68.868 -0.131 0.000 0.862 157 T HN 0.154 nan 8.240 nan 0.000 0.438 158 L N 0.566 121.696 121.223 -0.155 0.000 2.046 158 L HA -0.108 4.223 4.340 -0.016 0.000 0.208 158 L C 3.069 179.923 176.870 -0.027 0.000 1.077 158 L CA 1.340 56.131 54.840 -0.083 0.000 0.747 158 L CB -0.689 41.308 42.059 -0.104 0.000 0.896 158 L HN 0.268 nan 8.230 nan 0.000 0.432 159 A N -0.042 122.782 122.820 0.007 0.000 1.898 159 A HA -0.130 4.181 4.320 -0.016 0.000 0.216 159 A C 2.218 179.903 177.584 0.168 0.000 1.181 159 A CA 1.205 53.329 52.037 0.146 0.000 0.620 159 A CB -0.645 18.506 19.000 0.252 0.000 0.819 159 A HN 0.358 nan 8.150 nan 0.000 0.442 160 L N -0.869 120.290 121.223 -0.106 0.000 2.191 160 L HA -0.128 4.202 4.340 -0.016 0.000 0.212 160 L C 1.985 178.774 176.870 -0.134 0.000 1.103 160 L CA 1.225 55.844 54.840 -0.367 0.000 0.769 160 L CB -0.258 41.542 42.059 -0.431 0.000 0.908 160 L HN 0.296 nan 8.230 nan 0.000 0.438 161 K N -0.051 120.310 120.400 -0.064 0.000 2.476 161 K HA 0.127 4.437 4.320 -0.016 0.000 0.196 161 K C 1.040 177.634 176.600 -0.011 0.000 1.025 161 K CA 0.533 56.794 56.287 -0.042 0.000 1.138 161 K CB 0.255 32.725 32.500 -0.049 0.000 0.860 161 K HN 0.379 nan 8.250 nan 0.000 0.515 162 G N 0.988 109.813 108.800 0.040 0.000 2.141 162 G HA2 -0.290 3.660 3.960 -0.016 0.000 0.242 162 G HA3 -0.290 3.660 3.960 -0.016 0.000 0.242 162 G C 0.181 175.101 174.900 0.035 0.000 0.982 162 G CA -0.022 45.112 45.100 0.057 0.000 0.662 162 G HN 0.426 nan 8.290 nan 0.000 0.527 163 A N 0.239 123.078 122.820 0.031 0.000 2.548 163 A HA 0.465 4.776 4.320 -0.016 0.000 0.247 163 A C 1.290 178.899 177.584 0.041 0.000 1.067 163 A CA 1.010 53.060 52.037 0.022 0.000 0.757 163 A CB 0.262 19.275 19.000 0.021 0.000 0.996 163 A HN 0.295 nan 8.150 nan 0.000 0.504 164 D N 0.969 121.385 120.400 0.026 0.000 2.213 164 D HA 0.072 4.702 4.640 -0.016 0.000 0.205 164 D C 0.191 176.559 176.300 0.113 0.000 0.961 164 D CA 1.344 55.379 54.000 0.058 0.000 0.853 164 D CB 0.178 40.990 40.800 0.019 0.000 0.967 164 D HN 0.300 nan 8.370 nan 0.000 0.496 165 V N 1.304 121.262 119.914 0.074 0.000 2.841 165 V HA 0.345 4.455 4.120 -0.016 0.000 0.310 165 V C -0.292 175.851 176.094 0.080 0.000 1.090 165 V CA -0.793 61.572 62.300 0.108 0.000 0.930 165 V CB 2.916 34.784 31.823 0.074 0.000 1.014 165 V HN -0.112 nan 8.190 nan 0.000 0.425 166 I N 3.440 124.064 120.570 0.090 0.000 2.307 166 I HA 0.566 4.726 4.170 -0.016 0.000 0.289 166 I C 0.717 176.904 176.117 0.115 0.000 1.021 166 I CA -0.356 60.989 61.300 0.076 0.000 1.224 166 I CB 1.501 39.522 38.000 0.035 0.000 1.376 166 I HN 0.771 nan 8.210 nan 0.000 0.470 167 A N 6.515 129.409 122.820 0.125 0.000 2.409 167 A HA 0.177 4.488 4.320 -0.016 0.000 0.267 167 A C -0.138 177.578 177.584 0.220 0.000 1.127 167 A CA 0.009 52.138 52.037 0.153 0.000 0.795 167 A CB -0.153 18.924 19.000 0.128 0.000 1.061 167 A HN 0.868 nan 8.150 nan 0.000 0.502 168 H N 4.248 123.379 119.070 0.102 0.000 2.569 168 H HA 0.330 4.877 4.556 -0.016 0.000 0.247 168 H C -2.961 172.439 175.328 0.121 0.000 1.346 168 H CA -2.032 54.087 56.048 0.118 0.000 1.502 168 H CB 0.832 30.659 29.762 0.107 0.000 1.512 168 H HN 0.398 nan 8.280 nan 0.000 0.502 169 P HA 0.113 nan 4.420 nan 0.000 0.264 169 P C -0.985 176.252 177.300 -0.105 0.000 1.193 169 P CA 0.259 63.368 63.100 0.015 0.000 0.763 169 P CB 1.060 32.843 31.700 0.139 0.000 0.810 170 A N 3.585 126.304 122.820 -0.168 0.000 2.539 170 A HA 0.575 4.885 4.320 -0.016 0.000 0.296 170 A C -0.851 176.660 177.584 -0.122 0.000 1.073 170 A CA -0.659 51.274 52.037 -0.174 0.000 0.700 170 A CB 1.210 19.985 19.000 -0.375 0.000 1.296 170 A HN 0.552 nan 8.150 nan 0.000 0.405 171 N N 1.175 119.813 118.700 -0.103 0.000 2.791 171 N HA 0.362 5.093 4.740 -0.016 0.000 0.265 171 N C -1.265 174.232 175.510 -0.021 0.000 1.580 171 N CA -0.241 52.651 53.050 -0.263 0.000 0.809 171 N CB 0.766 38.943 38.487 -0.518 0.000 1.178 171 N HN 0.548 nan 8.380 nan 0.000 0.499 172 L N 1.224 122.469 121.223 0.036 0.000 2.380 172 L HA 0.216 4.547 4.340 -0.016 0.000 0.273 172 L C 1.582 178.524 176.870 0.120 0.000 1.138 172 L CA -0.298 54.580 54.840 0.062 0.000 0.832 172 L CB 1.030 43.080 42.059 -0.016 0.000 1.124 172 L HN 0.274 nan 8.230 nan 0.000 0.454 173 V N -0.507 119.423 119.914 0.027 0.000 3.484 173 V HA 0.243 4.353 4.120 -0.016 0.000 0.252 173 V C 0.844 176.897 176.094 -0.069 0.000 1.282 173 V CA -0.162 62.098 62.300 -0.066 0.000 1.104 173 V CB 0.124 31.859 31.823 -0.147 0.000 0.868 173 V HN 0.632 nan 8.190 nan 0.000 0.457 174 M N 2.252 121.835 119.600 -0.027 0.000 2.291 174 M HA 0.404 4.875 4.480 -0.016 0.000 0.324 174 M C -1.688 174.499 176.300 -0.189 0.000 1.148 174 M CA -1.402 53.854 55.300 -0.073 0.000 1.104 174 M CB 0.991 33.650 32.600 0.098 0.000 1.483 174 M HN -0.012 nan 8.290 nan 0.000 0.467 175 P HA 0.024 nan 4.420 nan 0.000 0.257 175 P C 0.165 177.228 177.300 -0.394 0.000 1.281 175 P CA 0.842 63.702 63.100 -0.400 0.000 0.826 175 P CB -0.020 31.440 31.700 -0.400 0.000 1.237 176 Y N 0.448 120.749 120.300 0.002 0.000 2.365 176 Y HA 0.191 4.732 4.550 -0.016 0.000 0.293 176 Y C 2.769 178.400 175.900 -0.448 0.000 1.119 176 Y CA 0.641 58.711 58.100 -0.050 0.000 1.203 176 Y CB -1.495 37.132 38.460 0.278 0.000 1.026 176 Y HN -0.046 nan 8.280 nan 0.000 0.549 177 A N 1.016 123.420 122.820 -0.694 0.000 1.908 177 A HA -0.155 4.155 4.320 -0.016 0.000 0.218 177 A C -0.127 177.104 177.584 -0.589 0.000 1.181 177 A CA 1.710 52.993 52.037 -1.256 0.000 0.627 177 A CB -1.796 16.445 19.000 -1.265 0.000 0.818 177 A HN 0.272 nan 8.150 nan 0.000 0.445 178 P HA -0.130 nan 4.420 nan 0.000 0.219 178 P C 1.297 178.504 177.300 -0.155 0.000 1.146 178 P CA 1.231 64.204 63.100 -0.212 0.000 0.808 178 P CB -0.077 31.526 31.700 -0.163 0.000 0.779 179 R N -1.195 119.221 120.500 -0.140 0.000 2.173 179 R HA 0.208 4.539 4.340 -0.016 0.000 0.208 179 R C 2.089 178.347 176.300 -0.071 0.000 1.035 179 R CA 0.966 57.026 56.100 -0.066 0.000 1.004 179 R CB -0.410 29.895 30.300 0.007 0.000 0.917 179 R HN 0.131 nan 8.270 nan 0.000 0.462 180 A N 0.583 123.316 122.820 -0.144 0.000 1.984 180 A HA 0.018 4.328 4.320 -0.016 0.000 0.214 180 A C 1.955 179.495 177.584 -0.072 0.000 1.173 180 A CA 0.450 52.442 52.037 -0.075 0.000 0.673 180 A CB -0.001 19.016 19.000 0.028 0.000 0.830 180 A HN 0.023 nan 8.150 nan 0.000 0.453 181 M N -0.158 119.361 119.600 -0.135 0.000 2.108 181 M HA -0.095 4.375 4.480 -0.016 0.000 0.261 181 M C -0.628 175.642 176.300 -0.049 0.000 1.066 181 M CA 1.541 56.794 55.300 -0.078 0.000 1.107 181 M CB -2.366 30.188 32.600 -0.077 0.000 1.356 181 M HN 0.127 nan 8.290 nan 0.000 0.406 182 P HA -0.080 nan 4.420 nan 0.000 0.220 182 P C 1.652 178.923 177.300 -0.048 0.000 1.148 182 P CA 0.964 64.036 63.100 -0.046 0.000 0.803 182 P CB -0.132 31.544 31.700 -0.041 0.000 0.782 183 I N -0.922 119.624 120.570 -0.040 0.000 2.353 183 I HA -0.124 4.037 4.170 -0.016 0.000 0.248 183 I C 2.226 178.320 176.117 -0.039 0.000 1.119 183 I CA 1.304 62.581 61.300 -0.038 0.000 1.417 183 I CB -1.245 36.737 38.000 -0.030 0.000 1.078 183 I HN 0.007 nan 8.210 nan 0.000 0.421 184 R N 1.207 121.689 120.500 -0.030 0.000 2.081 184 R HA -0.083 4.248 4.340 -0.016 0.000 0.235 184 R C 2.297 178.571 176.300 -0.043 0.000 1.131 184 R CA 1.523 57.604 56.100 -0.031 0.000 0.960 184 R CB -0.844 29.443 30.300 -0.021 0.000 0.856 184 R HN 0.362 nan 8.270 nan 0.000 0.436 185 A N 1.630 124.418 122.820 -0.054 0.000 1.865 185 A HA -0.172 4.138 4.320 -0.016 0.000 0.217 185 A C 2.238 179.759 177.584 -0.105 0.000 1.191 185 A CA 1.291 53.278 52.037 -0.084 0.000 0.623 185 A CB -0.637 18.304 19.000 -0.099 0.000 0.826 185 A HN 0.221 nan 8.150 nan 0.000 0.444 186 L N 0.942 122.110 121.223 -0.091 0.000 1.976 186 L HA -0.210 4.121 4.340 -0.016 0.000 0.209 186 L C 2.585 179.408 176.870 -0.079 0.000 1.071 186 L CA 2.927 57.712 54.840 -0.091 0.000 0.746 186 L CB -0.908 41.108 42.059 -0.071 0.000 0.890 186 L HN 0.691 nan 8.230 nan 0.000 0.432 187 E N -1.540 118.627 120.200 -0.056 0.000 2.267 187 E HA -0.236 4.104 4.350 -0.016 0.000 0.197 187 E C 1.012 177.604 176.600 -0.014 0.000 0.998 187 E CA 1.531 57.909 56.400 -0.036 0.000 0.830 187 E CB -0.517 29.164 29.700 -0.031 0.000 0.751 187 E HN 0.623 nan 8.360 nan 0.000 0.491 188 N N 0.917 119.604 118.700 -0.021 0.000 2.236 188 N HA 0.012 4.743 4.740 -0.016 0.000 0.196 188 N C -0.351 175.090 175.510 -0.115 0.000 1.114 188 N CA 0.128 53.185 53.050 0.011 0.000 0.859 188 N CB 0.487 39.011 38.487 0.061 0.000 0.982 188 N HN 0.128 nan 8.380 nan 0.000 0.493 189 K N 1.018 121.330 120.400 -0.147 0.000 3.490 189 K HA -0.170 4.140 4.320 -0.016 0.000 0.273 189 K C -1.304 175.195 176.600 -0.169 0.000 0.916 189 K CA 0.165 56.339 56.287 -0.188 0.000 0.718 189 K CB -0.963 31.399 32.500 -0.229 0.000 1.477 189 K HN -0.092 nan 8.250 nan 0.000 0.452 190 V N 1.308 121.131 119.914 -0.151 0.000 3.040 190 V HA 0.422 4.533 4.120 -0.016 0.000 0.312 190 V C -0.546 175.446 176.094 -0.169 0.000 1.115 190 V CA -0.974 61.273 62.300 -0.089 0.000 0.998 190 V CB 1.589 33.411 31.823 -0.002 0.000 1.042 190 V HN 0.210 nan 8.190 nan 0.000 0.433 191 Y N 1.240 121.537 120.300 -0.005 0.000 2.301 191 Y HA 0.540 5.081 4.550 -0.016 0.000 0.325 191 Y C 0.851 176.761 175.900 0.017 0.000 1.203 191 Y CA -0.034 58.071 58.100 0.008 0.000 1.255 191 Y CB 1.574 40.042 38.460 0.014 0.000 1.232 191 Y HN 0.695 nan 8.280 nan 0.000 0.501 192 T N -0.924 113.738 114.554 0.179 0.000 2.886 192 T HA 0.694 5.035 4.350 -0.016 0.000 0.292 192 T C -1.380 173.419 174.700 0.164 0.000 1.012 192 T CA -0.886 61.296 62.100 0.135 0.000 0.982 192 T CB 1.180 70.090 68.868 0.071 0.000 1.018 192 T HN 0.304 nan 8.240 nan 0.000 0.451 193 V N 3.254 123.270 119.914 0.170 0.000 2.325 193 V HA 0.398 4.509 4.120 -0.016 0.000 0.280 193 V C 0.162 176.364 176.094 0.180 0.000 1.016 193 V CA -0.681 61.729 62.300 0.184 0.000 0.818 193 V CB 1.172 33.100 31.823 0.175 0.000 1.019 193 V HN 1.116 nan 8.190 nan 0.000 0.434 194 T N 4.719 119.347 114.554 0.124 0.000 2.747 194 T HA 0.517 4.857 4.350 -0.016 0.000 0.301 194 T C 0.410 175.053 174.700 -0.096 0.000 0.952 194 T CA -0.077 62.045 62.100 0.036 0.000 0.983 194 T CB 1.015 69.911 68.868 0.047 0.000 0.930 194 T HN 0.778 nan 8.240 nan 0.000 0.494 195 A N 3.680 126.462 122.820 -0.064 0.000 2.366 195 A HA 0.500 4.810 4.320 -0.016 0.000 0.322 195 A C 0.000 177.514 177.584 -0.117 0.000 1.397 195 A CA -0.691 51.321 52.037 -0.043 0.000 0.984 195 A CB 0.097 19.133 19.000 0.059 0.000 1.149 195 A HN 0.690 nan 8.150 nan 0.000 0.540 196 D N 1.428 121.731 120.400 -0.162 0.000 2.277 196 D HA 0.466 5.096 4.640 -0.016 0.000 0.250 196 D C 0.663 176.895 176.300 -0.113 0.000 1.032 196 D CA -0.455 53.453 54.000 -0.154 0.000 0.947 196 D CB 0.969 41.671 40.800 -0.164 0.000 1.159 196 D HN 0.667 nan 8.370 nan 0.000 0.460 197 R N 0.398 120.807 120.500 -0.150 0.000 2.553 197 R HA 0.670 5.001 4.340 -0.016 0.000 0.263 197 R C -0.176 176.077 176.300 -0.078 0.000 1.066 197 R CA -0.855 55.156 56.100 -0.149 0.000 1.135 197 R CB 0.754 30.865 30.300 -0.314 0.000 1.148 197 R HN 0.207 nan 8.270 nan 0.000 0.558 198 V N -2.882 117.021 119.914 -0.019 0.000 3.181 198 V HA 0.956 5.066 4.120 -0.016 0.000 0.314 198 V C 0.322 176.493 176.094 0.127 0.000 1.173 198 V CA -0.157 62.183 62.300 0.067 0.000 1.052 198 V CB 0.880 32.729 31.823 0.043 0.000 1.123 198 V HN 1.299 nan 8.190 nan 0.000 0.454 199 G N 0.260 109.152 108.800 0.153 0.000 2.462 199 G HA2 0.131 4.081 3.960 -0.016 0.000 0.685 199 G HA3 0.131 4.081 3.960 -0.016 0.000 0.685 199 G C -1.035 173.976 174.900 0.186 0.000 1.295 199 G CA -0.047 45.142 45.100 0.148 0.000 0.941 199 G HN 1.394 nan 8.290 nan 0.000 0.554 200 E N -0.369 119.899 120.200 0.114 0.000 2.210 200 E HA 0.580 4.920 4.350 -0.016 0.000 0.266 200 E C -0.755 175.895 176.600 0.084 0.000 0.883 200 E CA -0.595 55.835 56.400 0.051 0.000 0.761 200 E CB 1.500 31.204 29.700 0.006 0.000 1.156 200 E HN 0.560 nan 8.360 nan 0.000 0.412 201 E N 4.448 124.696 120.200 0.080 0.000 2.235 201 E HA 0.249 4.589 4.350 -0.016 0.000 0.252 201 E C -0.891 175.744 176.600 0.058 0.000 0.886 201 E CA -0.485 55.987 56.400 0.120 0.000 0.767 201 E CB 0.488 30.358 29.700 0.283 0.000 1.205 201 E HN 0.610 nan 8.360 nan 0.000 0.421 202 R N 2.969 123.494 120.500 0.041 0.000 3.416 202 R HA -0.268 4.063 4.340 -0.016 0.000 0.263 202 R C 0.822 177.127 176.300 0.009 0.000 1.053 202 R CA 0.753 56.870 56.100 0.028 0.000 0.705 202 R CB -1.904 28.421 30.300 0.041 0.000 1.124 202 R HN 1.011 nan 8.270 nan 0.000 0.444 203 G N -1.092 107.702 108.800 -0.010 0.000 2.199 203 G HA2 -0.329 3.622 3.960 -0.016 0.000 0.254 203 G HA3 -0.329 3.622 3.960 -0.016 0.000 0.254 203 G C -0.040 174.810 174.900 -0.083 0.000 0.982 203 G CA 0.121 45.201 45.100 -0.034 0.000 0.632 203 G HN 0.313 nan 8.290 nan 0.000 0.529 204 L N 0.949 122.092 121.223 -0.132 0.000 2.276 204 L HA 0.826 5.156 4.340 -0.016 0.000 0.286 204 L C 0.144 176.752 176.870 -0.437 0.000 1.061 204 L CA -1.100 53.570 54.840 -0.283 0.000 0.807 204 L CB 1.181 43.047 42.059 -0.321 0.000 1.177 204 L HN 0.138 nan 8.230 nan 0.000 0.429 205 K N 4.514 124.663 120.400 -0.419 0.000 2.213 205 K HA 0.496 4.807 4.320 -0.016 0.000 0.270 205 K C -1.216 175.081 176.600 -0.505 0.000 1.002 205 K CA -0.136 55.939 56.287 -0.353 0.000 0.868 205 K CB 0.469 32.868 32.500 -0.170 0.000 1.093 205 K HN 0.371 nan 8.250 nan 0.000 0.454 206 F N 4.092 123.996 119.950 -0.076 0.000 2.378 206 F HA 0.283 4.801 4.527 -0.015 0.000 0.325 206 F C 1.455 177.205 175.800 -0.083 0.000 1.097 206 F CA -0.683 57.260 58.000 -0.096 0.000 1.079 206 F CB 0.705 39.643 39.000 -0.102 0.000 1.240 206 F HN 0.511 nan 8.300 nan 0.000 0.519 207 I N -1.149 119.480 120.570 0.100 0.000 4.018 207 I HA 0.514 4.674 4.170 -0.016 0.000 0.337 207 I C 1.117 177.224 176.117 -0.017 0.000 1.327 207 I CA 0.275 61.576 61.300 0.002 0.000 1.100 207 I CB -0.361 37.610 38.000 -0.048 0.000 1.025 207 I HN 0.743 nan 8.210 nan 0.000 0.396 208 G N 2.710 111.507 108.800 -0.005 0.000 2.629 208 G HA2 -0.433 3.517 3.960 -0.016 0.000 0.313 208 G HA3 -0.433 3.517 3.960 -0.016 0.000 0.313 208 G C 0.522 175.359 174.900 -0.105 0.000 1.217 208 G CA 0.782 45.852 45.100 -0.050 0.000 0.994 208 G HN 0.550 nan 8.290 nan 0.000 0.549 209 K N -0.591 119.739 120.400 -0.116 0.000 3.069 209 K HA -0.153 4.158 4.320 -0.016 0.000 0.267 209 K C 0.677 177.134 176.600 -0.238 0.000 1.082 209 K CA 0.596 56.793 56.287 -0.149 0.000 0.782 209 K CB -1.687 30.739 32.500 -0.123 0.000 1.230 209 K HN 0.869 nan 8.250 nan 0.000 0.488 210 S N 0.438 115.929 115.700 -0.348 0.000 2.561 210 S HA 0.192 4.653 4.470 -0.016 0.000 0.294 210 S C 0.333 174.517 174.600 -0.694 0.000 1.294 210 S CA 0.324 58.147 58.200 -0.628 0.000 1.055 210 S CB 0.285 62.870 63.200 -1.025 0.000 0.819 210 S HN 0.408 nan 8.310 nan 0.000 0.503 211 L N 0.188 121.110 121.223 -0.502 0.000 2.518 211 L HA 0.763 5.093 4.340 -0.016 0.000 0.257 211 L C -1.538 175.353 176.870 0.036 0.000 0.980 211 L CA -1.109 53.622 54.840 -0.182 0.000 0.837 211 L CB 1.516 43.517 42.059 -0.097 0.000 1.410 211 L HN 0.486 nan 8.230 nan 0.000 0.410 212 I N 2.180 122.853 120.570 0.171 0.000 2.389 212 I HA 0.787 4.947 4.170 -0.016 0.000 0.288 212 I C 0.145 176.348 176.117 0.144 0.000 0.999 212 I CA -0.430 60.986 61.300 0.194 0.000 1.129 212 I CB 1.831 39.971 38.000 0.233 0.000 1.288 212 I HN 0.862 nan 8.210 nan 0.000 0.444 213 A N 4.563 127.458 122.820 0.125 0.000 2.330 213 A HA 0.873 5.184 4.320 -0.016 0.000 0.329 213 A C -0.204 177.407 177.584 0.045 0.000 1.135 213 A CA -0.478 51.598 52.037 0.064 0.000 0.817 213 A CB 1.553 20.558 19.000 0.008 0.000 1.269 213 A HN 0.690 nan 8.150 nan 0.000 0.469 214 S N 0.220 115.867 115.700 -0.088 0.000 2.648 214 S HA 0.664 5.125 4.470 -0.016 0.000 0.305 214 S C -2.487 171.871 174.600 -0.403 0.000 1.094 214 S CA -1.366 56.593 58.200 -0.401 0.000 0.983 214 S CB 1.534 64.612 63.200 -0.203 0.000 1.101 214 S HN 0.266 nan 8.310 nan 0.000 0.514 215 P HA 0.051 nan 4.420 nan 0.000 0.228 215 P C 0.155 177.331 177.300 -0.208 0.000 1.151 215 P CA 0.992 63.882 63.100 -0.350 0.000 0.770 215 P CB -0.070 31.405 31.700 -0.376 0.000 0.786 216 K N -1.212 119.082 120.400 -0.177 0.000 2.397 216 K HA 0.458 4.769 4.320 -0.016 0.000 0.202 216 K C 0.817 177.367 176.600 -0.083 0.000 1.022 216 K CA 0.370 56.593 56.287 -0.107 0.000 1.141 216 K CB 0.070 32.523 32.500 -0.078 0.000 0.857 216 K HN -0.130 nan 8.250 nan 0.000 0.514 217 A N 0.624 123.387 122.820 -0.094 0.000 3.021 217 A HA -0.180 4.131 4.320 -0.016 0.000 0.257 217 A C -0.154 177.403 177.584 -0.045 0.000 1.277 217 A CA 0.807 52.805 52.037 -0.066 0.000 1.012 217 A CB -1.370 17.599 19.000 -0.053 0.000 1.147 217 A HN 0.282 nan 8.150 nan 0.000 0.861 218 E N 0.101 120.275 120.200 -0.044 0.000 2.316 218 E HA 0.394 4.734 4.350 -0.016 0.000 0.275 218 E C -0.014 176.587 176.600 0.002 0.000 1.029 218 E CA -0.142 56.248 56.400 -0.016 0.000 0.871 218 E CB 1.218 30.915 29.700 -0.005 0.000 1.022 218 E HN 0.408 nan 8.360 nan 0.000 0.418 219 V N 5.747 125.668 119.914 0.011 0.000 2.408 219 V HA 0.063 4.173 4.120 -0.016 0.000 0.267 219 V C 1.484 177.610 176.094 0.052 0.000 1.047 219 V CA -0.034 62.284 62.300 0.029 0.000 0.937 219 V CB 0.628 32.459 31.823 0.014 0.000 0.999 219 V HN 0.609 nan 8.190 nan 0.000 0.472 220 L N 3.093 124.367 121.223 0.084 0.000 2.416 220 L HA 0.251 4.581 4.340 -0.016 0.000 0.216 220 L C 0.967 177.893 176.870 0.092 0.000 1.098 220 L CA 0.758 55.652 54.840 0.091 0.000 0.840 220 L CB 0.337 42.468 42.059 0.121 0.000 0.981 220 L HN 0.691 nan 8.230 nan 0.000 0.462 221 S N -0.291 115.486 115.700 0.128 0.000 2.537 221 S HA 0.641 5.101 4.470 -0.016 0.000 0.271 221 S C -1.251 173.474 174.600 0.209 0.000 1.148 221 S CA -0.589 57.714 58.200 0.173 0.000 0.868 221 S CB 1.801 65.122 63.200 0.202 0.000 1.115 221 S HN 0.094 nan 8.310 nan 0.000 0.461 222 M N 3.669 123.377 119.600 0.180 0.000 2.413 222 M HA 0.739 5.209 4.480 -0.016 0.000 0.287 222 M C -1.240 175.111 176.300 0.085 0.000 1.186 222 M CA -0.424 54.915 55.300 0.065 0.000 0.927 222 M CB 1.824 34.426 32.600 0.003 0.000 1.715 222 M HN 0.867 nan 8.290 nan 0.000 0.478 223 A N 1.746 124.548 122.820 -0.030 0.000 2.282 223 A HA 0.874 5.184 4.320 -0.016 0.000 0.324 223 A C -0.162 177.414 177.584 -0.013 0.000 1.119 223 A CA -0.252 51.802 52.037 0.028 0.000 0.880 223 A CB 0.978 19.986 19.000 0.014 0.000 1.294 223 A HN 0.938 nan 8.150 nan 0.000 0.493 224 S N -1.004 114.702 115.700 0.009 0.000 2.634 224 S HA 0.172 4.632 4.470 -0.016 0.000 0.261 224 S C 0.775 175.364 174.600 -0.019 0.000 1.271 224 S CA 0.630 58.828 58.200 -0.003 0.000 0.985 224 S CB 0.721 63.927 63.200 0.011 0.000 0.968 224 S HN 0.779 nan 8.310 nan 0.000 0.568 225 E N -0.077 120.112 120.200 -0.018 0.000 2.204 225 E HA -0.088 4.252 4.350 -0.016 0.000 0.194 225 E C 1.493 178.091 176.600 -0.003 0.000 0.989 225 E CA 1.711 58.100 56.400 -0.020 0.000 0.824 225 E CB -0.137 29.550 29.700 -0.023 0.000 0.756 225 E HN 0.914 nan 8.360 nan 0.000 0.477 226 T N -2.860 111.697 114.554 0.005 0.000 3.010 226 T HA 0.173 4.513 4.350 -0.016 0.000 0.252 226 T C 0.364 175.077 174.700 0.022 0.000 0.963 226 T CA -0.540 61.569 62.100 0.015 0.000 0.952 226 T CB 0.230 69.104 68.868 0.011 0.000 1.182 226 T HN -0.149 nan 8.240 nan 0.000 0.495 227 E N 2.232 122.446 120.200 0.022 0.000 2.277 227 E HA 0.416 4.756 4.350 -0.016 0.000 0.274 227 E C -0.490 176.133 176.600 0.039 0.000 1.022 227 E CA -0.418 56.000 56.400 0.029 0.000 0.853 227 E CB 1.160 30.877 29.700 0.029 0.000 1.086 227 E HN 0.501 nan 8.360 nan 0.000 0.397 228 E N 2.132 122.356 120.200 0.041 0.000 2.324 228 E HA 0.140 4.481 4.350 -0.016 0.000 0.271 228 E C -0.008 176.627 176.600 0.058 0.000 1.028 228 E CA 0.146 56.576 56.400 0.050 0.000 0.890 228 E CB 0.610 30.338 29.700 0.046 0.000 1.004 228 E HN 0.421 nan 8.360 nan 0.000 0.431 229 E N 0.162 120.410 120.200 0.081 0.000 2.439 229 E HA 0.512 4.853 4.350 -0.016 0.000 0.279 229 E C -1.224 175.436 176.600 0.100 0.000 1.077 229 E CA -1.021 55.429 56.400 0.084 0.000 0.849 229 E CB 1.166 30.926 29.700 0.099 0.000 1.408 229 E HN 0.227 nan 8.360 nan 0.000 0.457 230 V N -2.270 117.658 119.914 0.023 0.000 2.864 230 V HA 0.966 5.077 4.120 -0.016 0.000 0.314 230 V C -0.129 175.791 176.094 -0.289 0.000 1.073 230 V CA -0.023 62.206 62.300 -0.118 0.000 0.956 230 V CB 1.490 33.244 31.823 -0.115 0.000 1.023 230 V HN 0.889 nan 8.190 nan 0.000 0.435 231 G N 1.880 110.166 108.800 -0.857 0.000 2.643 231 G HA2 0.663 4.613 3.960 -0.016 0.000 0.305 231 G HA3 0.663 4.613 3.960 -0.016 0.000 0.305 231 G C -1.467 173.026 174.900 -0.677 0.000 1.387 231 G CA -0.662 43.918 45.100 -0.867 0.000 0.982 231 G HN 1.101 nan 8.290 nan 0.000 0.501 232 V N 0.599 120.329 119.914 -0.307 0.000 2.656 232 V HA 0.907 5.017 4.120 -0.016 0.000 0.307 232 V C 0.119 176.153 176.094 -0.100 0.000 1.051 232 V CA -0.659 61.527 62.300 -0.190 0.000 0.893 232 V CB 1.464 33.206 31.823 -0.135 0.000 0.999 232 V HN 1.296 nan 8.190 nan 0.000 0.426 233 A N 2.726 125.505 122.820 -0.068 0.000 2.515 233 A HA 0.794 5.104 4.320 -0.016 0.000 0.298 233 A C -0.852 176.698 177.584 -0.057 0.000 1.059 233 A CA -0.680 51.338 52.037 -0.032 0.000 0.698 233 A CB 1.611 20.622 19.000 0.019 0.000 1.289 233 A HN 0.696 nan 8.150 nan 0.000 0.404 234 E N 1.222 121.392 120.200 -0.051 0.000 2.259 234 E HA 0.425 4.766 4.350 -0.016 0.000 0.281 234 E C -0.603 175.916 176.600 -0.135 0.000 1.027 234 E CA -0.111 56.242 56.400 -0.078 0.000 0.838 234 E CB 1.473 31.146 29.700 -0.044 0.000 1.066 234 E HN 0.624 nan 8.360 nan 0.000 0.401 235 I N -0.473 119.939 120.570 -0.263 0.000 2.562 235 I HA 0.454 4.615 4.170 -0.016 0.000 0.301 235 I C -0.422 175.528 176.117 -0.278 0.000 1.003 235 I CA -0.864 60.096 61.300 -0.567 0.000 1.127 235 I CB 2.025 39.284 38.000 -1.234 0.000 1.304 235 I HN 0.105 nan 8.210 nan 0.000 0.446 236 D N 5.291 125.630 120.400 -0.102 0.000 2.441 236 D HA 0.343 4.973 4.640 -0.016 0.000 0.231 236 D C 0.516 176.895 176.300 0.132 0.000 1.073 236 D CA -0.415 53.623 54.000 0.063 0.000 0.850 236 D CB 1.506 42.382 40.800 0.128 0.000 1.062 236 D HN 0.727 nan 8.370 nan 0.000 0.524 237 L N 2.502 123.760 121.223 0.059 0.000 2.217 237 L HA -0.070 4.261 4.340 -0.016 0.000 0.211 237 L C 2.280 179.193 176.870 0.071 0.000 1.107 237 L CA 0.420 55.304 54.840 0.074 0.000 0.783 237 L CB -0.270 41.810 42.059 0.035 0.000 0.919 237 L HN 0.352 nan 8.230 nan 0.000 0.442 238 S N 0.554 116.287 115.700 0.055 0.000 2.370 238 S HA -0.198 4.263 4.470 -0.016 0.000 0.226 238 S C 1.920 176.539 174.600 0.032 0.000 1.033 238 S CA 1.217 59.437 58.200 0.033 0.000 1.011 238 S CB -0.170 63.044 63.200 0.024 0.000 0.852 238 S HN 0.305 nan 8.310 nan 0.000 0.457 239 L N 1.975 123.236 121.223 0.062 0.000 2.275 239 L HA 0.027 4.357 4.340 -0.016 0.000 0.215 239 L C 2.155 179.022 176.870 -0.005 0.000 1.119 239 L CA 1.622 56.481 54.840 0.033 0.000 0.790 239 L CB -0.389 41.710 42.059 0.066 0.000 0.919 239 L HN 0.434 nan 8.230 nan 0.000 0.443 240 V N -4.105 115.839 119.914 0.050 0.000 2.575 240 V HA 0.016 4.127 4.120 -0.016 0.000 0.242 240 V C 2.473 178.543 176.094 -0.040 0.000 1.045 240 V CA 0.793 63.093 62.300 0.000 0.000 1.065 240 V CB -0.744 31.134 31.823 0.092 0.000 0.717 240 V HN 0.280 nan 8.190 nan 0.000 0.467 241 R N 1.563 122.057 120.500 -0.010 0.000 2.115 241 R HA 0.038 4.369 4.340 -0.016 0.000 0.226 241 R C 0.995 177.265 176.300 -0.050 0.000 1.100 241 R CA 1.115 57.202 56.100 -0.021 0.000 0.980 241 R CB -0.325 29.977 30.300 0.003 0.000 0.875 241 R HN 0.645 nan 8.270 nan 0.000 0.445 242 N N 1.559 120.226 118.700 -0.054 0.000 2.406 242 N HA -0.015 4.716 4.740 -0.016 0.000 0.251 242 N C -0.071 175.369 175.510 -0.117 0.000 1.069 242 N CA 0.050 53.061 53.050 -0.066 0.000 0.947 242 N CB 0.805 39.266 38.487 -0.043 0.000 1.111 242 N HN -0.192 nan 8.380 nan 0.000 0.497 243 K N 2.623 122.928 120.400 -0.159 0.000 2.476 243 K HA 0.106 4.417 4.320 -0.016 0.000 0.196 243 K C -0.040 176.460 176.600 -0.166 0.000 1.025 243 K CA 0.084 56.219 56.287 -0.252 0.000 1.138 243 K CB -0.013 32.221 32.500 -0.442 0.000 0.860 243 K HN 0.511 nan 8.250 nan 0.000 0.515 244 R N 1.303 121.740 120.500 -0.105 0.000 2.298 244 R HA 0.206 4.536 4.340 -0.016 0.000 0.310 244 R C 1.480 177.739 176.300 -0.069 0.000 1.068 244 R CA -0.078 55.979 56.100 -0.071 0.000 0.957 244 R CB 0.527 30.799 30.300 -0.047 0.000 1.003 244 R HN 0.138 nan 8.270 nan 0.000 0.454 245 I N -0.941 119.593 120.570 -0.061 0.000 3.462 245 I HA 0.141 4.301 4.170 -0.016 0.000 0.290 245 I C -0.009 176.085 176.117 -0.038 0.000 1.236 245 I CA -0.109 61.159 61.300 -0.054 0.000 1.418 245 I CB 0.010 37.978 38.000 -0.054 0.000 1.102 245 I HN 0.495 nan 8.210 nan 0.000 0.441 246 N N -0.364 118.318 118.700 -0.031 0.000 3.277 246 N HA 0.139 4.869 4.740 -0.016 0.000 0.278 246 N C -0.233 175.265 175.510 -0.020 0.000 1.544 246 N CA -0.273 52.763 53.050 -0.023 0.000 0.869 246 N CB 0.259 38.734 38.487 -0.019 0.000 1.584 246 N HN -0.134 nan 8.380 nan 0.000 0.564 247 D N -0.281 120.110 120.400 -0.015 0.000 2.218 247 D HA -0.087 4.543 4.640 -0.016 0.000 0.204 247 D C 1.178 177.472 176.300 -0.010 0.000 0.976 247 D CA 1.243 55.236 54.000 -0.012 0.000 0.853 247 D CB 0.074 40.868 40.800 -0.010 0.000 0.939 247 D HN 0.473 nan 8.370 nan 0.000 0.481 248 L N -0.830 120.387 121.223 -0.010 0.000 2.731 248 L HA 0.202 4.533 4.340 -0.016 0.000 0.240 248 L C -0.254 176.613 176.870 -0.005 0.000 1.120 248 L CA -0.067 54.769 54.840 -0.006 0.000 0.913 248 L CB 0.143 42.200 42.059 -0.004 0.000 1.213 248 L HN -0.208 nan 8.230 nan 0.000 0.515 249 N N 0.469 119.164 118.700 -0.009 0.000 2.442 249 N HA 0.190 4.921 4.740 -0.016 0.000 0.274 249 N C -1.290 174.210 175.510 -0.018 0.000 1.002 249 N CA -0.396 52.649 53.050 -0.008 0.000 0.910 249 N CB 1.596 40.078 38.487 -0.009 0.000 1.244 249 N HN -0.050 nan 8.380 nan 0.000 0.492 250 D N 3.142 123.536 120.400 -0.010 0.000 2.425 250 D HA 0.174 4.805 4.640 -0.016 0.000 0.240 250 D C 1.267 177.564 176.300 -0.005 0.000 1.080 250 D CA -0.587 53.399 54.000 -0.024 0.000 0.836 250 D CB 1.214 42.009 40.800 -0.009 0.000 1.125 250 D HN 0.572 nan 8.370 nan 0.000 0.525 251 I N 0.669 121.206 120.570 -0.055 0.000 2.361 251 I HA -0.145 4.015 4.170 -0.016 0.000 0.251 251 I C 1.116 177.339 176.117 0.176 0.000 1.133 251 I CA 0.765 62.065 61.300 -0.000 0.000 1.413 251 I CB -0.331 37.624 38.000 -0.075 0.000 1.073 251 I HN 0.145 nan 8.210 nan 0.000 0.424 252 F N 1.991 121.940 119.950 -0.002 0.000 2.234 252 F HA 0.092 4.609 4.527 -0.016 0.000 0.296 252 F C 2.470 178.270 175.800 0.000 0.000 1.089 252 F CA 0.725 58.726 58.000 0.002 0.000 1.343 252 F CB -0.831 38.166 39.000 -0.005 0.000 1.040 252 F HN 0.026 nan 8.300 nan 0.000 0.498 253 K N -0.051 120.458 120.400 0.182 0.000 2.148 253 K HA -0.142 4.168 4.320 -0.016 0.000 0.204 253 K C 1.223 177.864 176.600 0.067 0.000 1.050 253 K CA 1.338 57.680 56.287 0.091 0.000 0.942 253 K CB -0.155 32.378 32.500 0.055 0.000 0.724 253 K HN 0.125 nan 8.250 nan 0.000 0.446 254 D N 0.522 120.971 120.400 0.083 0.000 2.323 254 D HA -0.022 4.609 4.640 -0.016 0.000 0.209 254 D C 0.326 176.679 176.300 0.089 0.000 0.973 254 D CA 0.425 54.467 54.000 0.069 0.000 0.874 254 D CB 0.112 40.948 40.800 0.061 0.000 0.930 254 D HN 0.062 nan 8.370 nan 0.000 0.521 255 R N 0.873 121.446 120.500 0.123 0.000 2.585 255 R HA 0.175 4.506 4.340 -0.016 0.000 0.275 255 R C 0.375 176.656 176.300 -0.031 0.000 1.018 255 R CA 0.448 56.641 56.100 0.156 0.000 1.072 255 R CB 0.653 31.067 30.300 0.191 0.000 0.953 255 R HN -0.107 nan 8.270 nan 0.000 0.419 256 R N 2.671 123.036 120.500 -0.225 0.000 2.724 256 R HA 0.065 4.396 4.340 -0.016 0.000 0.284 256 R C 0.198 175.835 176.300 -1.104 0.000 1.481 256 R CA -0.257 55.563 56.100 -0.466 0.000 1.652 256 R CB 0.827 31.028 30.300 -0.166 0.000 1.175 256 R HN 0.693 nan 8.270 nan 0.000 0.613 257 E N 1.833 121.488 120.200 -0.909 0.000 2.219 257 E HA -0.252 4.089 4.350 -0.016 0.000 0.198 257 E C 1.509 177.735 176.600 -0.624 0.000 0.998 257 E CA 1.387 57.301 56.400 -0.810 0.000 0.818 257 E CB 0.313 29.822 29.700 -0.319 0.000 0.741 257 E HN 0.527 nan 8.360 nan 0.000 0.477 258 E N 0.353 120.183 120.200 -0.616 0.000 2.219 258 E HA -0.226 4.114 4.350 -0.016 0.000 0.198 258 E C 0.848 177.095 176.600 -0.587 0.000 0.998 258 E CA 1.338 57.368 56.400 -0.616 0.000 0.818 258 E CB -0.353 28.878 29.700 -0.782 0.000 0.741 258 E HN 0.487 nan 8.360 nan 0.000 0.477 259 Y N -0.580 119.523 120.300 -0.328 0.000 2.507 259 Y HA 0.230 4.770 4.550 -0.016 0.000 0.254 259 Y C -0.044 175.851 175.900 -0.008 0.000 1.171 259 Y CA -0.757 57.255 58.100 -0.147 0.000 1.238 259 Y CB 0.113 38.513 38.460 -0.099 0.000 1.148 259 Y HN -0.121 nan 8.280 nan 0.000 0.525 260 Y N 0.125 120.349 120.300 -0.127 0.000 2.313 260 Y HA 0.297 4.837 4.550 -0.016 0.000 0.332 260 Y C 0.288 176.003 175.900 -0.309 0.000 1.071 260 Y CA -2.049 55.811 58.100 -0.399 0.000 1.169 260 Y CB -0.087 37.922 38.460 -0.752 0.000 1.192 260 Y HN 0.120 nan 8.280 nan 0.000 0.487 261 F N -0.108 119.963 119.950 0.201 0.000 3.006 261 F HA -0.303 4.215 4.527 -0.016 0.000 0.289 261 F C 0.623 176.480 175.800 0.094 0.000 0.772 261 F CA 0.716 58.784 58.000 0.114 0.000 1.162 261 F CB -1.894 37.162 39.000 0.094 0.000 1.382 261 F HN 0.585 nan 8.300 nan 0.000 0.406 262 R N 0.000 120.637 120.500 0.229 0.000 2.786 262 R HA 0.000 4.331 4.340 -0.016 0.000 0.208 262 R CA 0.000 56.194 56.100 0.156 0.000 0.921 262 R CB 0.000 30.369 30.300 0.115 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535