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 3ki8_1_B 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 0.000 176.068 176.094 -0.043 0.000 1.182 2 V CA 0.000 62.304 62.300 0.006 0.000 1.235 2 V CB 0.000 31.878 31.823 0.091 0.000 1.184 3 K N 2.036 122.420 120.400 -0.026 0.000 2.182 3 K HA 0.861 5.207 4.320 0.044 0.000 0.262 3 K C -0.729 175.858 176.600 -0.022 0.000 0.957 3 K CA -0.626 55.633 56.287 -0.047 0.000 0.842 3 K CB 2.215 34.685 32.500 -0.049 0.000 1.099 3 K HN 0.695 nan 8.250 nan 0.000 0.438 4 V N -1.207 118.677 119.914 -0.049 0.000 3.001 4 V HA 0.980 5.127 4.120 0.044 0.000 0.314 4 V C -1.078 174.983 176.094 -0.056 0.000 1.099 4 V CA -0.861 61.425 62.300 -0.024 0.000 0.989 4 V CB 1.749 33.561 31.823 -0.018 0.000 1.040 4 V HN 0.837 nan 8.190 nan 0.000 0.434 5 A N 2.213 125.009 122.820 -0.042 0.000 2.572 5 A HA 0.892 5.239 4.320 0.044 0.000 0.295 5 A C -1.225 176.331 177.584 -0.046 0.000 1.072 5 A CA -0.695 51.262 52.037 -0.133 0.000 0.691 5 A CB 1.648 20.565 19.000 -0.138 0.000 1.291 5 A HN 1.856 nan 8.150 nan 0.000 0.404 6 Y N -0.439 119.869 120.300 0.014 0.000 2.419 6 Y HA 0.770 5.347 4.550 0.044 0.000 0.328 6 Y C -0.527 175.371 175.900 -0.002 0.000 1.162 6 Y CA -1.435 56.670 58.100 0.008 0.000 1.174 6 Y CB 1.319 39.785 38.460 0.009 0.000 1.228 6 Y HN 0.294 nan 8.280 nan 0.000 0.473 7 V N 3.646 123.693 119.914 0.222 0.000 2.357 7 V HA 0.235 4.382 4.120 0.044 0.000 0.284 7 V C -0.540 175.655 176.094 0.169 0.000 1.018 7 V CA -0.638 61.754 62.300 0.154 0.000 0.841 7 V CB 1.166 33.015 31.823 0.043 0.000 0.991 7 V HN 0.888 nan 8.190 nan 0.000 0.437 8 Q N 6.686 126.600 119.800 0.189 0.000 2.368 8 Q HA 0.734 5.100 4.340 0.044 0.000 0.256 8 Q C -0.590 175.447 176.000 0.061 0.000 0.980 8 Q CA -0.474 55.378 55.803 0.081 0.000 0.887 8 Q CB 1.180 29.947 28.738 0.048 0.000 1.221 8 Q HN 0.876 nan 8.270 nan 0.000 0.458 9 M N 1.374 120.998 119.600 0.039 0.000 2.719 9 M HA 0.592 5.099 4.480 0.044 0.000 0.291 9 M C -1.109 175.204 176.300 0.021 0.000 1.264 9 M CA -1.162 54.166 55.300 0.047 0.000 0.811 9 M CB 1.677 34.323 32.600 0.076 0.000 1.756 9 M HN 0.319 nan 8.290 nan 0.000 0.464 10 N N 1.759 120.477 118.700 0.030 0.000 2.816 10 N HA 0.517 5.284 4.740 0.044 0.000 0.236 10 N C -2.828 172.693 175.510 0.019 0.000 1.076 10 N CA -1.598 51.459 53.050 0.012 0.000 0.902 10 N CB 0.647 39.151 38.487 0.028 0.000 1.149 10 N HN 0.415 nan 8.380 nan 0.000 0.506 11 P HA 0.031 nan 4.420 nan 0.000 0.264 11 P C -0.620 176.678 177.300 -0.004 0.000 1.193 11 P CA 0.294 63.400 63.100 0.010 0.000 0.763 11 P CB 0.472 32.170 31.700 -0.004 0.000 0.810 12 Q N 2.466 122.260 119.800 -0.011 0.000 2.322 12 Q HA 0.287 4.653 4.340 0.044 0.000 0.256 12 Q C 0.290 176.283 176.000 -0.012 0.000 0.960 12 Q CA -0.664 55.135 55.803 -0.007 0.000 0.934 12 Q CB 0.959 29.687 28.738 -0.016 0.000 1.200 12 Q HN 0.511 nan 8.270 nan 0.000 0.435 13 I N 4.067 124.646 120.570 0.015 0.000 2.752 13 I HA -0.209 3.987 4.170 0.044 0.000 0.289 13 I C 0.391 176.532 176.117 0.040 0.000 1.197 13 I CA 0.539 61.862 61.300 0.038 0.000 1.432 13 I CB 0.213 38.240 38.000 0.045 0.000 1.359 13 I HN 0.840 nan 8.210 nan 0.000 0.571 14 L N 5.965 127.226 121.223 0.063 0.000 4.232 14 L HA -0.225 4.142 4.340 0.044 0.000 0.415 14 L C -0.257 176.581 176.870 -0.053 0.000 1.168 14 L CA 0.413 55.263 54.840 0.017 0.000 0.966 14 L CB -1.830 40.248 42.059 0.031 0.000 2.052 14 L HN 0.705 nan 8.230 nan 0.000 0.887 15 E N -0.617 119.528 120.200 -0.091 0.000 3.568 15 E HA 0.215 4.592 4.350 0.044 0.000 0.213 15 E C -1.714 174.732 176.600 -0.257 0.000 1.197 15 E CA -1.484 54.835 56.400 -0.135 0.000 1.126 15 E CB 1.008 30.654 29.700 -0.090 0.000 1.285 15 E HN 0.158 nan 8.360 nan 0.000 0.418 16 P HA -0.155 nan 4.420 nan 0.000 0.216 16 P C 0.901 177.607 177.300 -0.990 0.000 1.150 16 P CA 1.041 63.705 63.100 -0.727 0.000 0.837 16 P CB 0.401 31.698 31.700 -0.672 0.000 0.786 17 D N -0.279 119.792 120.400 -0.549 0.000 2.144 17 D HA -0.126 4.540 4.640 0.044 0.000 0.199 17 D C 1.794 177.958 176.300 -0.226 0.000 0.984 17 D CA 1.115 54.916 54.000 -0.331 0.000 0.834 17 D CB -0.321 40.412 40.800 -0.112 0.000 0.955 17 D HN 0.248 nan 8.370 nan 0.000 0.465 18 K N 0.336 120.622 120.400 -0.190 0.000 2.097 18 K HA -0.051 4.296 4.320 0.044 0.000 0.205 18 K C 1.707 178.254 176.600 -0.088 0.000 1.050 18 K CA 0.679 56.907 56.287 -0.099 0.000 0.938 18 K CB 0.040 32.498 32.500 -0.069 0.000 0.718 18 K HN 0.048 nan 8.250 nan 0.000 0.442 19 N N 0.210 118.803 118.700 -0.179 0.000 2.270 19 N HA -0.120 4.646 4.740 0.044 0.000 0.181 19 N C 1.676 177.242 175.510 0.094 0.000 1.016 19 N CA 1.126 54.139 53.050 -0.062 0.000 0.870 19 N CB -0.236 38.143 38.487 -0.180 0.000 0.979 19 N HN 0.200 nan 8.380 nan 0.000 0.431 20 Y N 1.269 121.470 120.300 -0.166 0.000 2.181 20 Y HA -0.054 4.522 4.550 0.044 0.000 0.288 20 Y C 2.805 178.577 175.900 -0.213 0.000 1.146 20 Y CA 0.266 58.023 58.100 -0.572 0.000 1.164 20 Y CB -1.122 36.676 38.460 -1.102 0.000 0.982 20 Y HN 0.022 nan 8.280 nan 0.000 0.515 21 S N -0.232 115.505 115.700 0.062 0.000 2.370 21 S HA -0.242 4.255 4.470 0.044 0.000 0.226 21 S C 2.235 176.919 174.600 0.140 0.000 1.033 21 S CA 1.857 60.125 58.200 0.112 0.000 1.011 21 S CB -0.188 63.051 63.200 0.064 0.000 0.852 21 S HN 0.333 nan 8.310 nan 0.000 0.457 22 K N 1.566 122.040 120.400 0.123 0.000 2.025 22 K HA 0.195 4.541 4.320 0.044 0.000 0.207 22 K C 2.048 178.740 176.600 0.154 0.000 1.049 22 K CA 1.598 57.957 56.287 0.120 0.000 0.933 22 K CB -1.063 31.500 32.500 0.105 0.000 0.714 22 K HN 0.295 nan 8.250 nan 0.000 0.438 23 A N 0.906 123.861 122.820 0.226 0.000 1.908 23 A HA -0.224 4.123 4.320 0.044 0.000 0.218 23 A C 2.202 179.915 177.584 0.215 0.000 1.181 23 A CA 2.025 54.177 52.037 0.192 0.000 0.627 23 A CB -0.747 18.377 19.000 0.206 0.000 0.818 23 A HN 0.627 nan 8.150 nan 0.000 0.445 24 E N -0.139 120.285 120.200 0.373 0.000 2.051 24 E HA -0.262 4.114 4.350 0.044 0.000 0.192 24 E C 2.090 178.766 176.600 0.127 0.000 0.991 24 E CA 1.582 58.142 56.400 0.266 0.000 0.799 24 E CB -0.169 29.745 29.700 0.357 0.000 0.748 24 E HN 0.620 nan 8.360 nan 0.000 0.449 25 K N 0.272 120.745 120.400 0.122 0.000 2.032 25 K HA -0.177 4.169 4.320 0.044 0.000 0.209 25 K C 2.227 178.856 176.600 0.048 0.000 1.048 25 K CA 1.598 57.929 56.287 0.073 0.000 0.927 25 K CB -0.115 32.427 32.500 0.069 0.000 0.712 25 K HN 0.201 nan 8.250 nan 0.000 0.441 26 L N 0.477 121.731 121.223 0.052 0.000 2.179 26 L HA -0.083 4.283 4.340 0.044 0.000 0.208 26 L C 2.325 179.200 176.870 0.008 0.000 1.096 26 L CA 0.584 55.442 54.840 0.030 0.000 0.779 26 L CB -0.212 41.870 42.059 0.038 0.000 0.922 26 L HN 0.193 nan 8.230 nan 0.000 0.443 27 I N -0.160 120.413 120.570 0.005 0.000 2.226 27 I HA -0.282 3.915 4.170 0.044 0.000 0.245 27 I C 2.512 178.613 176.117 -0.026 0.000 1.100 27 I CA 1.347 62.633 61.300 -0.024 0.000 1.374 27 I CB -0.235 37.736 38.000 -0.049 0.000 1.057 27 I HN 0.177 nan 8.210 nan 0.000 0.413 28 K N 0.273 120.665 120.400 -0.013 0.000 2.097 28 K HA -0.251 4.095 4.320 0.044 0.000 0.206 28 K C 2.074 178.664 176.600 -0.018 0.000 1.049 28 K CA 1.545 57.822 56.287 -0.017 0.000 0.933 28 K CB -0.138 32.360 32.500 -0.003 0.000 0.717 28 K HN 0.134 nan 8.250 nan 0.000 0.442 29 E N 1.123 121.316 120.200 -0.011 0.000 2.077 29 E HA -0.137 4.239 4.350 0.044 0.000 0.193 29 E C 1.724 178.306 176.600 -0.031 0.000 0.989 29 E CA 1.521 57.911 56.400 -0.016 0.000 0.800 29 E CB -0.170 29.525 29.700 -0.008 0.000 0.746 29 E HN 0.268 nan 8.360 nan 0.000 0.452 30 A N 0.300 123.098 122.820 -0.037 0.000 1.933 30 A HA -0.193 4.154 4.320 0.044 0.000 0.218 30 A C 2.416 179.971 177.584 -0.048 0.000 1.175 30 A CA 2.359 54.364 52.037 -0.054 0.000 0.628 30 A CB -1.059 17.906 19.000 -0.057 0.000 0.814 30 A HN 0.441 nan 8.150 nan 0.000 0.444 31 S N -0.050 115.625 115.700 -0.041 0.000 2.368 31 S HA -0.179 4.318 4.470 0.044 0.000 0.224 31 S C 1.870 176.445 174.600 -0.041 0.000 1.029 31 S CA 1.471 59.646 58.200 -0.042 0.000 0.988 31 S CB -0.412 62.760 63.200 -0.046 0.000 0.838 31 S HN 0.589 nan 8.310 nan 0.000 0.462 32 K N 1.038 121.416 120.400 -0.036 0.000 2.147 32 K HA -0.031 4.315 4.320 0.044 0.000 0.205 32 K C 2.108 178.687 176.600 -0.035 0.000 1.049 32 K CA 1.386 57.654 56.287 -0.032 0.000 0.936 32 K CB -0.223 32.262 32.500 -0.025 0.000 0.722 32 K HN 0.590 nan 8.250 nan 0.000 0.446 33 Q N -0.355 119.421 119.800 -0.040 0.000 2.373 33 Q HA 0.049 4.416 4.340 0.044 0.000 0.206 33 Q C 0.616 176.587 176.000 -0.048 0.000 0.942 33 Q CA 0.408 56.184 55.803 -0.045 0.000 0.953 33 Q CB 0.599 29.305 28.738 -0.054 0.000 1.022 33 Q HN 0.532 nan 8.270 nan 0.000 0.502 34 G N 0.608 109.380 108.800 -0.047 0.000 2.157 34 G HA2 -0.311 3.676 3.960 0.044 0.000 0.248 34 G HA3 -0.311 3.676 3.960 0.044 0.000 0.248 34 G C 0.289 175.160 174.900 -0.049 0.000 0.979 34 G CA -0.057 45.014 45.100 -0.049 0.000 0.650 34 G HN 0.548 nan 8.290 nan 0.000 0.529 35 A N -0.344 122.449 122.820 -0.046 0.000 2.511 35 A HA 0.591 4.938 4.320 0.044 0.000 0.242 35 A C 1.146 178.724 177.584 -0.010 0.000 1.069 35 A CA 1.348 53.366 52.037 -0.032 0.000 0.763 35 A CB 0.273 19.250 19.000 -0.038 0.000 1.001 35 A HN 0.567 nan 8.150 nan 0.000 0.498 36 Q N 0.386 120.201 119.800 0.024 0.000 2.396 36 Q HA 0.235 4.602 4.340 0.044 0.000 0.220 36 Q C -0.246 175.893 176.000 0.232 0.000 0.900 36 Q CA 0.207 56.052 55.803 0.071 0.000 0.925 36 Q CB 0.370 29.092 28.738 -0.026 0.000 1.065 36 Q HN 0.657 nan 8.270 nan 0.000 0.535 37 L N 0.610 121.946 121.223 0.189 0.000 2.362 37 L HA 0.518 4.885 4.340 0.044 0.000 0.275 37 L C -1.443 175.485 176.870 0.096 0.000 0.998 37 L CA -0.824 54.129 54.840 0.188 0.000 0.820 37 L CB 2.075 44.225 42.059 0.153 0.000 1.270 37 L HN -0.277 nan 8.230 nan 0.000 0.415 38 V N 5.453 125.417 119.914 0.083 0.000 2.525 38 V HA 0.555 4.702 4.120 0.044 0.000 0.299 38 V C -0.602 175.520 176.094 0.047 0.000 1.034 38 V CA -0.693 61.630 62.300 0.039 0.000 0.863 38 V CB 1.882 33.707 31.823 0.003 0.000 0.999 38 V HN 0.533 nan 8.190 nan 0.000 0.423 39 V N 6.081 126.035 119.914 0.067 0.000 2.435 39 V HA 0.557 4.704 4.120 0.044 0.000 0.290 39 V C -0.283 175.849 176.094 0.063 0.000 1.030 39 V CA -0.508 61.841 62.300 0.082 0.000 0.881 39 V CB 1.625 33.523 31.823 0.125 0.000 0.983 39 V HN 0.587 nan 8.190 nan 0.000 0.445 40 L N 6.503 127.741 121.223 0.025 0.000 2.331 40 L HA 0.681 5.048 4.340 0.044 0.000 0.268 40 L C -2.334 174.570 176.870 0.056 0.000 1.015 40 L CA -1.914 52.917 54.840 -0.014 0.000 0.807 40 L CB 1.485 43.419 42.059 -0.208 0.000 1.293 40 L HN 0.409 nan 8.230 nan 0.000 0.451 41 P HA 0.090 nan 4.420 nan 0.000 0.274 41 P C -0.978 176.417 177.300 0.159 0.000 1.246 41 P CA -0.605 62.540 63.100 0.075 0.000 0.795 41 P CB 0.365 32.084 31.700 0.032 0.000 1.006 42 E N 1.857 122.130 120.200 0.121 0.000 2.481 42 E HA -0.070 4.307 4.350 0.044 0.000 0.263 42 E C -0.044 176.674 176.600 0.195 0.000 0.992 42 E CA -0.081 56.425 56.400 0.176 0.000 0.938 42 E CB -0.326 29.479 29.700 0.176 0.000 0.933 42 E HN 0.348 nan 8.360 nan 0.000 0.453 43 L N 4.596 125.948 121.223 0.216 0.000 3.739 43 L HA -0.282 4.085 4.340 0.044 0.000 0.442 43 L C 0.827 177.775 176.870 0.130 0.000 1.241 43 L CA 0.398 55.350 54.840 0.186 0.000 0.819 43 L CB -1.896 40.307 42.059 0.240 0.000 1.679 43 L HN 0.657 nan 8.230 nan 0.000 0.889 44 F N 0.097 120.110 119.950 0.106 0.000 2.325 44 F HA -0.082 4.471 4.527 0.044 0.000 0.299 44 F C 1.941 177.778 175.800 0.061 0.000 1.090 44 F CA 1.284 59.328 58.000 0.073 0.000 1.392 44 F CB -0.168 38.893 39.000 0.102 0.000 1.053 44 F HN 0.377 nan 8.300 nan 0.000 0.521 45 D N 0.214 120.032 120.400 -0.970 0.000 2.183 45 D HA -0.106 4.561 4.640 0.044 0.000 0.205 45 D C 1.823 177.895 176.300 -0.380 0.000 0.962 45 D CA 1.761 55.228 54.000 -0.889 0.000 0.849 45 D CB -1.301 39.026 40.800 -0.789 0.000 0.978 45 D HN 0.446 nan 8.370 nan 0.000 0.488 46 T N -3.784 110.687 114.554 -0.138 0.000 3.015 46 T HA 0.452 4.829 4.350 0.044 0.000 0.250 46 T C 1.309 176.093 174.700 0.141 0.000 1.057 46 T CA 0.360 62.489 62.100 0.049 0.000 1.066 46 T CB 0.076 69.079 68.868 0.224 0.000 0.959 46 T HN 0.522 nan 8.240 nan 0.000 0.488 47 G N 0.930 109.771 108.800 0.069 0.000 2.693 47 G HA2 -0.213 3.774 3.960 0.044 0.000 0.226 47 G HA3 -0.213 3.774 3.960 0.044 0.000 0.226 47 G C -0.100 174.762 174.900 -0.064 0.000 1.354 47 G CA 0.217 45.327 45.100 0.016 0.000 0.873 47 G HN 0.525 nan 8.290 nan 0.000 0.562 48 Y N -0.056 119.976 120.300 -0.447 0.000 2.820 48 Y HA 0.378 4.954 4.550 0.044 0.000 0.261 48 Y C 1.564 177.008 175.900 -0.760 0.000 1.123 48 Y CA 0.664 58.486 58.100 -0.465 0.000 1.217 48 Y CB 0.458 38.920 38.460 0.003 0.000 1.432 48 Y HN 0.552 nan 8.280 nan 0.000 0.461 49 N N 1.837 120.444 118.700 -0.154 0.000 3.245 49 N HA 0.108 4.875 4.740 0.044 0.000 0.296 49 N C -1.560 173.859 175.510 -0.150 0.000 1.254 49 N CA -0.113 52.955 53.050 0.030 0.000 1.190 49 N CB -1.005 37.629 38.487 0.244 0.000 1.460 49 N HN 0.053 nan 8.380 nan 0.000 0.538 50 F N 0.109 120.061 119.950 0.003 0.000 2.459 50 F HA 0.168 4.721 4.527 0.044 0.000 0.346 50 F C 1.843 177.625 175.800 -0.030 0.000 1.128 50 F CA -0.391 57.488 58.000 -0.201 0.000 1.268 50 F CB 0.727 39.264 39.000 -0.771 0.000 1.161 50 F HN 0.293 nan 8.300 nan 0.000 0.583 51 E N -0.194 120.108 120.200 0.171 0.000 2.140 51 E HA 0.002 4.379 4.350 0.044 0.000 0.191 51 E C 0.290 176.990 176.600 0.166 0.000 0.973 51 E CA 1.104 57.601 56.400 0.163 0.000 0.829 51 E CB 0.298 30.055 29.700 0.096 0.000 0.781 51 E HN 0.708 nan 8.360 nan 0.000 0.466 52 T N -2.838 111.746 114.554 0.050 0.000 2.903 52 T HA 0.331 4.707 4.350 0.044 0.000 0.299 52 T C 0.313 174.912 174.700 -0.168 0.000 1.093 52 T CA -0.916 61.207 62.100 0.038 0.000 1.002 52 T CB 2.450 71.307 68.868 -0.017 0.000 1.127 52 T HN -0.107 nan 8.240 nan 0.000 0.488 53 R N 0.280 120.766 120.500 -0.022 0.000 2.152 53 R HA -0.101 4.266 4.340 0.044 0.000 0.232 53 R C 1.463 177.616 176.300 -0.245 0.000 1.117 53 R CA 1.610 57.606 56.100 -0.173 0.000 0.981 53 R CB -0.219 30.118 30.300 0.061 0.000 0.870 53 R HN 0.758 nan 8.270 nan 0.000 0.451 54 E N 0.683 120.790 120.200 -0.154 0.000 2.118 54 E HA -0.226 4.151 4.350 0.044 0.000 0.195 54 E C 1.713 178.238 176.600 -0.124 0.000 0.992 54 E CA 1.863 58.200 56.400 -0.104 0.000 0.804 54 E CB -0.048 29.605 29.700 -0.079 0.000 0.741 54 E HN 0.630 nan 8.360 nan 0.000 0.458 55 E N 0.180 120.265 120.200 -0.192 0.000 2.208 55 E HA -0.106 4.270 4.350 0.044 0.000 0.193 55 E C 2.057 178.470 176.600 -0.313 0.000 0.988 55 E CA 1.063 57.356 56.400 -0.178 0.000 0.828 55 E CB -0.083 29.559 29.700 -0.098 0.000 0.763 55 E HN 0.205 nan 8.360 nan 0.000 0.478 56 V N -0.024 119.522 119.914 -0.613 0.000 2.599 56 V HA -0.077 4.070 4.120 0.044 0.000 0.245 56 V C 1.820 177.686 176.094 -0.380 0.000 1.046 56 V CA 0.848 62.682 62.300 -0.776 0.000 1.065 56 V CB -0.439 30.352 31.823 -1.721 0.000 0.703 56 V HN 0.316 nan 8.190 nan 0.000 0.464 57 F N 1.729 121.438 119.950 -0.402 0.000 2.202 57 F HA -0.162 4.391 4.527 0.044 0.000 0.301 57 F C 2.344 178.042 175.800 -0.170 0.000 1.082 57 F CA 2.365 60.219 58.000 -0.244 0.000 1.313 57 F CB -0.194 38.684 39.000 -0.204 0.000 1.024 57 F HN 0.372 nan 8.300 nan 0.000 0.495 58 E N 0.591 120.752 120.200 -0.064 0.000 2.118 58 E HA -0.243 4.133 4.350 0.044 0.000 0.195 58 E C 1.969 178.475 176.600 -0.156 0.000 0.992 58 E CA 1.980 58.332 56.400 -0.081 0.000 0.804 58 E CB -0.337 29.332 29.700 -0.052 0.000 0.741 58 E HN 0.689 nan 8.360 nan 0.000 0.458 59 I N -2.886 117.577 120.570 -0.180 0.000 4.181 59 I HA 0.387 4.584 4.170 0.044 0.000 0.331 59 I C 0.763 176.783 176.117 -0.162 0.000 1.312 59 I CA -0.363 60.846 61.300 -0.151 0.000 1.146 59 I CB 0.386 38.312 38.000 -0.124 0.000 1.074 59 I HN -0.087 nan 8.210 nan 0.000 0.402 60 A N 2.311 124.999 122.820 -0.221 0.000 2.511 60 A HA 0.333 4.680 4.320 0.044 0.000 0.242 60 A C 0.017 177.507 177.584 -0.156 0.000 1.069 60 A CA 0.098 52.033 52.037 -0.170 0.000 0.763 60 A CB 0.196 19.084 19.000 -0.186 0.000 1.001 60 A HN 0.435 nan 8.150 nan 0.000 0.498 61 Q N 1.213 120.974 119.800 -0.064 0.000 2.235 61 Q HA 0.313 4.680 4.340 0.044 0.000 0.256 61 Q C -0.503 175.480 176.000 -0.029 0.000 0.951 61 Q CA -0.401 55.377 55.803 -0.041 0.000 0.890 61 Q CB 1.592 30.340 28.738 0.016 0.000 1.279 61 Q HN 0.712 nan 8.270 nan 0.000 0.444 62 K N 1.211 121.586 120.400 -0.043 0.000 2.258 62 K HA 0.394 4.740 4.320 0.044 0.000 0.264 62 K C -0.115 176.456 176.600 -0.048 0.000 1.007 62 K CA -0.024 56.242 56.287 -0.034 0.000 0.941 62 K CB 0.600 33.072 32.500 -0.046 0.000 0.966 62 K HN 0.422 nan 8.250 nan 0.000 0.480 63 I N 3.793 124.326 120.570 -0.060 0.000 2.406 63 I HA 0.201 4.397 4.170 0.044 0.000 0.290 63 I C -1.648 174.303 176.117 -0.276 0.000 0.999 63 I CA -1.856 59.352 61.300 -0.154 0.000 1.124 63 I CB 2.114 40.081 38.000 -0.054 0.000 1.289 63 I HN 0.540 nan 8.210 nan 0.000 0.441 64 P HA 0.191 nan 4.420 nan 0.000 0.268 64 P C 0.480 177.599 177.300 -0.301 0.000 1.329 64 P CA 0.184 62.902 63.100 -0.637 0.000 0.899 64 P CB 0.505 31.410 31.700 -1.325 0.000 1.378 65 E N 0.487 120.571 120.200 -0.192 0.000 2.208 65 E HA 0.038 4.414 4.350 0.044 0.000 0.193 65 E C 1.553 178.110 176.600 -0.071 0.000 0.988 65 E CA 0.784 57.119 56.400 -0.110 0.000 0.828 65 E CB -0.684 28.969 29.700 -0.079 0.000 0.763 65 E HN 0.274 nan 8.360 nan 0.000 0.478 66 G N 0.243 109.005 108.800 -0.063 0.000 2.588 66 G HA2 0.018 4.005 3.960 0.044 0.000 0.281 66 G HA3 0.018 4.005 3.960 0.044 0.000 0.281 66 G C 0.251 175.149 174.900 -0.004 0.000 1.236 66 G CA -0.452 44.631 45.100 -0.028 0.000 0.969 66 G HN 0.031 nan 8.290 nan 0.000 0.504 67 E N -0.830 119.385 120.200 0.025 0.000 2.150 67 E HA -0.109 4.268 4.350 0.044 0.000 0.193 67 E C 2.597 179.187 176.600 -0.017 0.000 0.985 67 E CA 1.474 57.891 56.400 0.027 0.000 0.814 67 E CB -0.058 29.699 29.700 0.095 0.000 0.752 67 E HN 0.444 nan 8.360 nan 0.000 0.466 68 T N 0.552 115.156 114.554 0.084 0.000 2.737 68 T HA -0.114 4.262 4.350 0.044 0.000 0.265 68 T C 2.055 176.856 174.700 0.168 0.000 1.038 68 T CA 1.620 63.809 62.100 0.148 0.000 1.144 68 T CB -0.359 68.672 68.868 0.272 0.000 0.866 68 T HN 0.165 nan 8.240 nan 0.000 0.434 69 T N 2.233 116.849 114.554 0.103 0.000 2.746 69 T HA -0.133 4.243 4.350 0.044 0.000 0.267 69 T C 2.508 177.224 174.700 0.027 0.000 1.039 69 T CA 1.861 64.005 62.100 0.073 0.000 1.142 69 T CB -0.750 68.107 68.868 -0.017 0.000 0.866 69 T HN 0.688 nan 8.240 nan 0.000 0.444 70 T N 0.850 115.405 114.554 0.002 0.000 2.821 70 T HA -0.083 4.294 4.350 0.044 0.000 0.267 70 T C 1.765 176.450 174.700 -0.026 0.000 1.046 70 T CA 0.908 62.998 62.100 -0.016 0.000 1.139 70 T CB -0.831 68.027 68.868 -0.016 0.000 0.871 70 T HN 0.344 nan 8.240 nan 0.000 0.454 71 F N 2.485 122.325 119.950 -0.183 0.000 2.069 71 F HA 0.038 4.591 4.527 0.044 0.000 0.298 71 F C 1.932 177.657 175.800 -0.125 0.000 1.113 71 F CA 1.151 59.010 58.000 -0.237 0.000 1.214 71 F CB -0.625 38.023 39.000 -0.587 0.000 0.978 71 F HN 0.083 nan 8.300 nan 0.000 0.474 72 L N -0.264 120.717 121.223 -0.403 0.000 2.141 72 L HA -0.232 4.135 4.340 0.044 0.000 0.209 72 L C 2.599 179.279 176.870 -0.318 0.000 1.094 72 L CA 1.375 55.930 54.840 -0.475 0.000 0.763 72 L CB -0.633 41.371 42.059 -0.091 0.000 0.908 72 L HN 0.287 nan 8.230 nan 0.000 0.437 73 M N -0.449 119.046 119.600 -0.175 0.000 2.108 73 M HA -0.242 4.264 4.480 0.044 0.000 0.261 73 M C 1.795 177.994 176.300 -0.167 0.000 1.066 73 M CA 1.680 56.905 55.300 -0.124 0.000 1.107 73 M CB -0.475 32.095 32.600 -0.050 0.000 1.356 73 M HN 0.200 nan 8.290 nan 0.000 0.406 74 D N -0.066 120.216 120.400 -0.196 0.000 2.117 74 D HA -0.118 4.548 4.640 0.044 0.000 0.197 74 D C 2.097 178.264 176.300 -0.222 0.000 0.987 74 D CA 1.274 55.169 54.000 -0.174 0.000 0.829 74 D CB -0.392 40.328 40.800 -0.134 0.000 0.961 74 D HN 0.176 nan 8.370 nan 0.000 0.460 75 V N 1.411 121.104 119.914 -0.369 0.000 2.343 75 V HA -0.210 3.937 4.120 0.044 0.000 0.247 75 V C 2.528 178.483 176.094 -0.232 0.000 1.051 75 V CA 1.746 63.849 62.300 -0.329 0.000 1.036 75 V CB -0.820 30.703 31.823 -0.500 0.000 0.654 75 V HN 0.175 nan 8.190 nan 0.000 0.451 76 A N -0.070 122.608 122.820 -0.237 0.000 1.930 76 A HA -0.223 4.124 4.320 0.044 0.000 0.217 76 A C 2.435 179.905 177.584 -0.191 0.000 1.175 76 A CA 1.896 53.806 52.037 -0.210 0.000 0.627 76 A CB -0.528 18.338 19.000 -0.224 0.000 0.815 76 A HN 0.472 nan 8.150 nan 0.000 0.443 77 R N -0.413 119.988 120.500 -0.164 0.000 2.075 77 R HA -0.170 4.196 4.340 0.044 0.000 0.232 77 R C 1.868 178.103 176.300 -0.110 0.000 1.126 77 R CA 1.822 57.844 56.100 -0.130 0.000 0.963 77 R CB -0.331 29.907 30.300 -0.102 0.000 0.858 77 R HN 0.538 nan 8.270 nan 0.000 0.435 78 D N -0.686 119.649 120.400 -0.108 0.000 2.117 78 D HA -0.122 4.544 4.640 0.044 0.000 0.198 78 D C 1.597 177.849 176.300 -0.081 0.000 0.982 78 D CA 1.999 55.949 54.000 -0.083 0.000 0.828 78 D CB 0.094 40.847 40.800 -0.078 0.000 0.967 78 D HN 0.388 nan 8.370 nan 0.000 0.464 79 T N -4.299 110.197 114.554 -0.098 0.000 3.022 79 T HA 0.300 4.677 4.350 0.044 0.000 0.250 79 T C 1.633 176.277 174.700 -0.094 0.000 1.060 79 T CA 0.443 62.492 62.100 -0.086 0.000 1.013 79 T CB 0.176 68.993 68.868 -0.085 0.000 0.982 79 T HN 0.248 nan 8.240 nan 0.000 0.508 80 G N 1.515 110.243 108.800 -0.120 0.000 2.221 80 G HA2 -0.162 3.825 3.960 0.044 0.000 0.265 80 G HA3 -0.162 3.825 3.960 0.044 0.000 0.265 80 G C 0.109 174.921 174.900 -0.145 0.000 1.041 80 G CA 0.376 45.394 45.100 -0.138 0.000 0.807 80 G HN 1.524 nan 8.290 nan 0.000 0.502 81 V N -3.544 116.277 119.914 -0.155 0.000 2.994 81 V HA 0.890 5.037 4.120 0.044 0.000 0.318 81 V C 0.092 176.063 176.094 -0.206 0.000 1.085 81 V CA -2.290 59.958 62.300 -0.086 0.000 0.998 81 V CB 1.463 33.272 31.823 -0.025 0.000 1.063 81 V HN 0.253 nan 8.190 nan 0.000 0.447 82 Y N 1.771 122.089 120.300 0.030 0.000 2.308 82 Y HA 0.726 5.302 4.550 0.045 0.000 0.329 82 Y C 0.301 176.204 175.900 0.004 0.000 1.111 82 Y CA -0.342 57.779 58.100 0.034 0.000 1.179 82 Y CB 1.472 39.997 38.460 0.109 0.000 1.201 82 Y HN 0.521 nan 8.280 nan 0.000 0.483 83 I N 3.387 124.003 120.570 0.075 0.000 2.509 83 I HA 0.448 4.645 4.170 0.044 0.000 0.293 83 I C -1.145 174.998 176.117 0.043 0.000 1.020 83 I CA -1.040 60.278 61.300 0.029 0.000 1.088 83 I CB 1.863 39.836 38.000 -0.046 0.000 1.267 83 I HN 0.200 nan 8.210 nan 0.000 0.430 84 V N 4.951 124.897 119.914 0.054 0.000 2.409 84 V HA 0.824 4.970 4.120 0.044 0.000 0.291 84 V C -0.146 175.999 176.094 0.085 0.000 1.020 84 V CA -0.375 61.968 62.300 0.072 0.000 0.848 84 V CB 1.457 33.337 31.823 0.096 0.000 0.990 84 V HN 0.851 nan 8.190 nan 0.000 0.430 85 A N 3.505 126.403 122.820 0.129 0.000 2.455 85 A HA 0.842 5.189 4.320 0.044 0.000 0.300 85 A C 0.039 177.803 177.584 0.299 0.000 1.040 85 A CA -0.185 51.950 52.037 0.163 0.000 0.697 85 A CB 1.647 20.699 19.000 0.086 0.000 1.265 85 A HN 1.045 nan 8.150 nan 0.000 0.407 86 G N 0.368 109.371 108.800 0.338 0.000 2.403 86 G HA2 0.531 4.518 3.960 0.044 0.000 0.259 86 G HA3 0.531 4.518 3.960 0.044 0.000 0.259 86 G C -0.110 175.018 174.900 0.380 0.000 1.244 86 G CA 0.550 45.846 45.100 0.327 0.000 0.849 86 G HN 1.183 nan 8.290 nan 0.000 0.532 87 T N -0.302 114.408 114.554 0.260 0.000 2.982 87 T HA 0.572 4.949 4.350 0.044 0.000 0.321 87 T C -0.168 174.630 174.700 0.164 0.000 1.229 87 T CA 0.035 62.250 62.100 0.192 0.000 1.044 87 T CB 1.234 70.236 68.868 0.223 0.000 1.184 87 T HN 1.180 nan 8.240 nan 0.000 0.477 88 A N 3.276 126.196 122.820 0.166 0.000 2.444 88 A HA 0.450 4.797 4.320 0.044 0.000 0.273 88 A C 0.308 178.000 177.584 0.179 0.000 1.136 88 A CA -0.179 52.006 52.037 0.246 0.000 0.799 88 A CB -0.184 18.978 19.000 0.270 0.000 1.081 88 A HN 0.798 nan 8.150 nan 0.000 0.509 89 E N 2.913 123.247 120.200 0.224 0.000 2.146 89 E HA 0.256 4.633 4.350 0.044 0.000 0.282 89 E C -0.352 176.350 176.600 0.171 0.000 0.989 89 E CA -0.521 55.989 56.400 0.182 0.000 0.799 89 E CB 0.586 30.418 29.700 0.219 0.000 1.088 89 E HN 0.592 nan 8.360 nan 0.000 0.397 90 K N 3.996 124.427 120.400 0.051 0.000 2.227 90 K HA 0.106 4.453 4.320 0.044 0.000 0.280 90 K C -1.141 175.496 176.600 0.061 0.000 1.041 90 K CA -0.427 55.847 56.287 -0.021 0.000 0.905 90 K CB 0.819 33.182 32.500 -0.228 0.000 1.068 90 K HN 0.351 nan 8.250 nan 0.000 0.470 91 D N 3.902 124.381 120.400 0.132 0.000 2.375 91 D HA 0.296 4.963 4.640 0.044 0.000 0.259 91 D C 0.471 176.856 176.300 0.141 0.000 1.235 91 D CA 0.667 54.762 54.000 0.159 0.000 0.924 91 D CB 0.726 41.708 40.800 0.303 0.000 1.143 91 D HN 0.834 nan 8.370 nan 0.000 0.529 92 G N 4.234 113.096 108.800 0.103 0.000 2.565 92 G HA2 -0.332 3.654 3.960 0.044 0.000 0.295 92 G HA3 -0.332 3.654 3.960 0.044 0.000 0.295 92 G C 0.635 175.666 174.900 0.219 0.000 1.165 92 G CA 0.438 45.609 45.100 0.119 0.000 0.977 92 G HN 0.503 nan 8.290 nan 0.000 0.546 93 D N 0.429 120.937 120.400 0.179 0.000 2.349 93 D HA 0.335 5.002 4.640 0.044 0.000 0.214 93 D C 0.818 177.188 176.300 0.117 0.000 1.063 93 D CA 0.776 54.868 54.000 0.153 0.000 0.847 93 D CB 0.895 41.692 40.800 -0.004 0.000 0.933 93 D HN 0.407 nan 8.370 nan 0.000 0.513 94 V N 0.816 120.818 119.914 0.146 0.000 2.732 94 V HA 0.437 4.584 4.120 0.044 0.000 0.310 94 V C -0.964 175.162 176.094 0.054 0.000 1.053 94 V CA -0.692 61.606 62.300 -0.004 0.000 0.957 94 V CB 2.139 33.857 31.823 -0.175 0.000 1.018 94 V HN -0.110 nan 8.190 nan 0.000 0.452 95 L N 5.785 126.983 121.223 -0.042 0.000 2.346 95 L HA 0.589 4.956 4.340 0.044 0.000 0.276 95 L C -1.410 175.472 176.870 0.019 0.000 1.006 95 L CA -0.579 54.307 54.840 0.076 0.000 0.817 95 L CB 1.918 44.034 42.059 0.095 0.000 1.272 95 L HN 0.625 nan 8.230 nan 0.000 0.421 96 Y N 0.801 121.302 120.300 0.335 0.000 2.509 96 Y HA 0.306 4.882 4.550 0.044 0.000 0.341 96 Y C 0.359 176.355 175.900 0.160 0.000 1.038 96 Y CA -0.820 57.437 58.100 0.261 0.000 1.089 96 Y CB 1.482 39.993 38.460 0.086 0.000 1.241 96 Y HN 0.436 nan 8.280 nan 0.000 0.468 97 N N 1.537 120.216 118.700 -0.035 0.000 2.558 97 N HA 0.247 5.014 4.740 0.044 0.000 0.233 97 N C -1.354 174.109 175.510 -0.078 0.000 1.038 97 N CA 0.176 52.970 53.050 -0.427 0.000 0.934 97 N CB 0.461 38.466 38.487 -0.804 0.000 1.175 97 N HN 0.615 nan 8.380 nan 0.000 0.512 98 S N 0.841 116.562 115.700 0.035 0.000 2.689 98 S HA 0.894 5.391 4.470 0.044 0.000 0.306 98 S C -0.737 173.970 174.600 0.179 0.000 1.104 98 S CA -0.750 57.500 58.200 0.084 0.000 0.973 98 S CB 1.755 65.016 63.200 0.102 0.000 1.121 98 S HN 0.644 nan 8.310 nan 0.000 0.523 99 A N 0.820 123.781 122.820 0.234 0.000 2.393 99 A HA 0.771 5.117 4.320 0.044 0.000 0.306 99 A C -1.075 176.650 177.584 0.235 0.000 1.050 99 A CA -0.654 51.547 52.037 0.274 0.000 0.724 99 A CB 1.310 20.517 19.000 0.345 0.000 1.248 99 A HN 0.616 nan 8.150 nan 0.000 0.424 100 V N 2.909 122.951 119.914 0.214 0.000 2.547 100 V HA 0.670 4.816 4.120 0.044 0.000 0.299 100 V C -0.782 175.357 176.094 0.074 0.000 1.040 100 V CA -0.348 62.069 62.300 0.195 0.000 0.913 100 V CB 1.800 33.782 31.823 0.264 0.000 0.992 100 V HN 0.746 nan 8.190 nan 0.000 0.449 101 V N 7.047 126.908 119.914 -0.088 0.000 2.409 101 V HA 0.641 4.787 4.120 0.044 0.000 0.291 101 V C -0.267 175.722 176.094 -0.175 0.000 1.020 101 V CA -0.390 61.780 62.300 -0.218 0.000 0.848 101 V CB 1.481 32.947 31.823 -0.595 0.000 0.990 101 V HN 0.869 nan 8.190 nan 0.000 0.430 102 V N 2.033 121.916 119.914 -0.052 0.000 2.962 102 V HA 1.122 5.269 4.120 0.044 0.000 0.313 102 V C 0.058 176.106 176.094 -0.076 0.000 1.099 102 V CA -0.127 62.149 62.300 -0.039 0.000 0.971 102 V CB 1.785 33.611 31.823 0.005 0.000 1.028 102 V HN 0.944 nan 8.190 nan 0.000 0.430 103 G N 1.237 109.940 108.800 -0.161 0.000 3.022 103 G HA2 0.713 4.699 3.960 0.044 0.000 0.284 103 G HA3 0.713 4.699 3.960 0.044 0.000 0.284 103 G C -2.644 172.018 174.900 -0.396 0.000 1.375 103 G CA -1.295 43.492 45.100 -0.521 0.000 0.902 103 G HN 0.506 nan 8.290 nan 0.000 0.538 104 P HA 0.036 nan 4.420 nan 0.000 0.225 104 P C 1.570 178.780 177.300 -0.149 0.000 1.148 104 P CA 0.754 63.692 63.100 -0.270 0.000 0.779 104 P CB 0.259 31.806 31.700 -0.255 0.000 0.780 105 R N -1.515 118.919 120.500 -0.111 0.000 2.280 105 R HA 0.349 4.715 4.340 0.044 0.000 0.195 105 R C 1.077 177.365 176.300 -0.019 0.000 0.935 105 R CA 0.614 56.689 56.100 -0.041 0.000 1.033 105 R CB 0.166 30.466 30.300 -0.000 0.000 0.964 105 R HN 0.214 nan 8.270 nan 0.000 0.489 106 G N 0.506 109.287 108.800 -0.030 0.000 2.278 106 G HA2 -0.163 3.824 3.960 0.044 0.000 0.265 106 G HA3 -0.163 3.824 3.960 0.044 0.000 0.265 106 G C -1.463 173.476 174.900 0.065 0.000 1.329 106 G CA -0.896 44.219 45.100 0.026 0.000 1.017 106 G HN 0.074 nan 8.290 nan 0.000 0.472 107 F N 1.137 121.071 119.950 -0.027 0.000 2.538 107 F HA 0.604 5.157 4.527 0.044 0.000 0.371 107 F C 1.324 177.119 175.800 -0.009 0.000 1.087 107 F CA 0.122 58.109 58.000 -0.022 0.000 1.250 107 F CB 0.374 39.368 39.000 -0.010 0.000 1.110 107 F HN 0.380 nan 8.300 nan 0.000 0.570 108 I N 3.256 123.344 120.570 -0.804 0.000 3.194 108 I HA 0.375 4.572 4.170 0.044 0.000 0.271 108 I C 1.133 176.675 176.117 -0.959 0.000 1.150 108 I CA 0.584 61.497 61.300 -0.645 0.000 1.440 108 I CB 0.111 37.905 38.000 -0.343 0.000 1.276 108 I HN 0.761 nan 8.210 nan 0.000 0.457 109 G N 0.960 108.937 108.800 -1.372 0.000 2.321 109 G HA2 0.371 4.358 3.960 0.044 0.000 0.296 109 G HA3 0.371 4.358 3.960 0.044 0.000 0.296 109 G C -1.872 172.795 174.900 -0.388 0.000 1.287 109 G CA -0.641 43.971 45.100 -0.813 0.000 0.846 109 G HN 0.088 nan 8.290 nan 0.000 0.508 110 K N -1.617 118.848 120.400 0.107 0.000 2.509 110 K HA 0.759 5.105 4.320 0.044 0.000 0.266 110 K C -2.060 174.768 176.600 0.380 0.000 0.987 110 K CA -1.105 55.323 56.287 0.233 0.000 0.868 110 K CB 2.783 35.453 32.500 0.284 0.000 1.421 110 K HN 0.864 nan 8.250 nan 0.000 0.444 111 Y N 0.672 121.092 120.300 0.200 0.000 2.477 111 Y HA 0.492 5.068 4.550 0.044 0.000 0.347 111 Y C -1.464 174.485 175.900 0.082 0.000 0.981 111 Y CA -0.866 57.335 58.100 0.168 0.000 1.033 111 Y CB 2.287 40.894 38.460 0.245 0.000 1.245 111 Y HN 0.647 nan 8.280 nan 0.000 0.455 112 R N 4.610 124.513 120.500 -0.995 0.000 2.343 112 R HA 0.298 4.664 4.340 0.044 0.000 0.320 112 R C -0.906 174.756 176.300 -1.063 0.000 0.956 112 R CA -1.126 54.519 56.100 -0.760 0.000 0.836 112 R CB 1.605 31.581 30.300 -0.541 0.000 1.151 112 R HN 0.635 nan 8.270 nan 0.000 0.450 113 K N 3.408 123.489 120.400 -0.532 0.000 2.466 113 K HA -0.067 4.279 4.320 0.044 0.000 0.278 113 K C 0.681 177.205 176.600 -0.126 0.000 1.048 113 K CA 0.299 56.493 56.287 -0.155 0.000 1.088 113 K CB 0.434 32.993 32.500 0.099 0.000 0.884 113 K HN 0.609 nan 8.250 nan 0.000 0.478 114 I N 3.227 123.738 120.570 -0.098 0.000 2.500 114 I HA -0.137 4.059 4.170 0.044 0.000 0.252 114 I C 0.157 176.091 176.117 -0.305 0.000 1.142 114 I CA 0.631 61.746 61.300 -0.308 0.000 1.451 114 I CB -0.008 37.643 38.000 -0.583 0.000 1.093 114 I HN 0.607 nan 8.210 nan 0.000 0.430 115 H N 1.044 120.168 119.070 0.090 0.000 2.725 115 H HA 0.434 5.016 4.556 0.044 0.000 0.283 115 H C -0.574 174.989 175.328 0.392 0.000 1.110 115 H CA -0.505 55.599 56.048 0.094 0.000 1.289 115 H CB 0.500 30.149 29.762 -0.189 0.000 1.400 115 H HN -0.001 nan 8.280 nan 0.000 0.493 116 L N 2.549 124.001 121.223 0.382 0.000 2.426 116 L HA 0.135 4.502 4.340 0.044 0.000 0.271 116 L C -0.109 177.017 176.870 0.426 0.000 1.169 116 L CA -0.078 54.983 54.840 0.367 0.000 0.836 116 L CB 0.457 42.638 42.059 0.203 0.000 1.112 116 L HN 0.475 nan 8.230 nan 0.000 0.465 117 F N 2.983 123.035 119.950 0.171 0.000 2.427 117 F HA 0.334 4.887 4.527 0.043 0.000 0.346 117 F C 0.435 176.242 175.800 0.012 0.000 1.120 117 F CA -0.181 57.749 58.000 -0.117 0.000 1.033 117 F CB 0.564 39.459 39.000 -0.176 0.000 1.126 117 F HN 0.459 nan 8.300 nan 0.000 0.462 118 Y N 3.740 123.464 120.300 -0.960 0.000 2.845 118 Y HA -0.463 4.113 4.550 0.044 0.000 0.468 118 Y C 1.607 177.206 175.900 -0.503 0.000 1.163 118 Y CA 1.806 59.428 58.100 -0.796 0.000 2.636 118 Y CB -0.613 37.267 38.460 -0.967 0.000 1.194 118 Y HN 0.695 nan 8.280 nan 0.000 0.626 119 R N 0.950 121.037 120.500 -0.689 0.000 2.316 119 R HA -0.055 4.312 4.340 0.044 0.000 0.202 119 R C 1.800 177.777 176.300 -0.539 0.000 1.029 119 R CA 0.976 56.623 56.100 -0.754 0.000 1.018 119 R CB -0.290 29.793 30.300 -0.361 0.000 0.888 119 R HN 0.617 nan 8.270 nan 0.000 0.471 120 E N 0.850 120.976 120.200 -0.123 0.000 2.209 120 E HA -0.216 4.160 4.350 0.044 0.000 0.196 120 E C 1.359 177.966 176.600 0.012 0.000 0.993 120 E CA 1.063 57.588 56.400 0.209 0.000 0.819 120 E CB 0.053 29.971 29.700 0.363 0.000 0.745 120 E HN 0.288 nan 8.360 nan 0.000 0.477 121 K N -0.115 120.113 120.400 -0.286 0.000 2.360 121 K HA -0.101 4.246 4.320 0.044 0.000 0.201 121 K C 1.326 177.729 176.600 -0.328 0.000 1.046 121 K CA 0.707 56.813 56.287 -0.300 0.000 0.945 121 K CB 0.010 32.255 32.500 -0.426 0.000 0.750 121 K HN 0.105 nan 8.250 nan 0.000 0.464 122 F N -0.944 118.687 119.950 -0.532 0.000 2.615 122 F HA 0.051 4.606 4.527 0.045 0.000 0.297 122 F C 1.300 176.765 175.800 -0.559 0.000 1.124 122 F CA 0.435 58.051 58.000 -0.641 0.000 1.451 122 F CB 0.008 38.461 39.000 -0.912 0.000 1.103 122 F HN -0.077 nan 8.300 nan 0.000 0.569 123 F N -2.368 117.552 119.950 -0.049 0.000 2.577 123 F HA 0.282 4.836 4.527 0.045 0.000 0.276 123 F C 0.367 175.856 175.800 -0.520 0.000 1.032 123 F CA -0.810 56.955 58.000 -0.392 0.000 1.297 123 F CB -0.648 37.934 39.000 -0.696 0.000 1.061 123 F HN -0.389 nan 8.300 nan 0.000 0.680 124 F N 0.894 120.931 119.950 0.144 0.000 2.507 124 F HA 0.474 5.028 4.527 0.044 0.000 0.327 124 F C 0.402 176.179 175.800 -0.039 0.000 1.068 124 F CA -1.388 56.643 58.000 0.052 0.000 0.965 124 F CB 0.716 39.786 39.000 0.116 0.000 1.192 124 F HN -0.311 nan 8.300 nan 0.000 0.476 125 E N 2.174 122.396 120.200 0.037 0.000 2.331 125 E HA 0.268 4.644 4.350 0.044 0.000 0.272 125 E C -2.455 174.215 176.600 0.117 0.000 1.036 125 E CA -2.249 54.123 56.400 -0.047 0.000 0.864 125 E CB 0.365 29.868 29.700 -0.328 0.000 1.035 125 E HN 0.180 nan 8.360 nan 0.000 0.408 126 P HA 0.014 nan 4.420 nan 0.000 0.266 126 P C 0.201 177.581 177.300 0.134 0.000 1.195 126 P CA 0.114 63.268 63.100 0.091 0.000 0.768 126 P CB 0.482 32.196 31.700 0.023 0.000 0.838 127 G N 2.202 111.015 108.800 0.023 0.000 2.484 127 G HA2 0.177 4.164 3.960 0.044 0.000 0.235 127 G HA3 0.177 4.164 3.960 0.044 0.000 0.235 127 G C 0.157 174.970 174.900 -0.145 0.000 1.282 127 G CA -0.300 44.733 45.100 -0.112 0.000 0.857 127 G HN 0.619 nan 8.290 nan 0.000 0.571 128 D N 0.520 120.804 120.400 -0.192 0.000 2.582 128 D HA 0.010 4.677 4.640 0.044 0.000 0.246 128 D C 1.196 177.408 176.300 -0.147 0.000 1.334 128 D CA -0.177 53.745 54.000 -0.130 0.000 0.805 128 D CB -0.256 40.518 40.800 -0.042 0.000 1.087 128 D HN 0.362 nan 8.370 nan 0.000 0.499 129 L N 0.003 121.111 121.223 -0.192 0.000 2.693 129 L HA 0.452 4.818 4.340 0.044 0.000 0.235 129 L C 1.209 178.037 176.870 -0.070 0.000 1.127 129 L CA 0.175 54.947 54.840 -0.113 0.000 0.914 129 L CB 0.148 42.151 42.059 -0.094 0.000 1.193 129 L HN 0.263 nan 8.230 nan 0.000 0.502 130 G N 0.581 109.300 108.800 -0.134 0.000 2.750 130 G HA2 -0.284 3.703 3.960 0.044 0.000 0.228 130 G HA3 -0.284 3.703 3.960 0.044 0.000 0.228 130 G C -0.665 174.190 174.900 -0.076 0.000 1.367 130 G CA -0.673 44.352 45.100 -0.126 0.000 0.871 130 G HN -0.026 nan 8.290 nan 0.000 0.560 131 F N 1.724 121.754 119.950 0.133 0.000 2.404 131 F HA 0.577 5.131 4.527 0.044 0.000 0.358 131 F C 1.426 177.204 175.800 -0.038 0.000 1.120 131 F CA -0.170 57.868 58.000 0.064 0.000 1.144 131 F CB 1.261 40.262 39.000 0.002 0.000 1.133 131 F HN 0.349 nan 8.300 nan 0.000 0.495 132 R N 2.310 122.853 120.500 0.072 0.000 2.664 132 R HA 0.770 5.136 4.340 0.044 0.000 0.286 132 R C -1.375 174.680 176.300 -0.409 0.000 0.967 132 R CA -1.105 54.858 56.100 -0.227 0.000 0.933 132 R CB 2.497 32.568 30.300 -0.381 0.000 1.146 132 R HN 0.320 nan 8.270 nan 0.000 0.468 133 V N 3.421 123.029 119.914 -0.509 0.000 2.448 133 V HA 0.432 4.578 4.120 0.044 0.000 0.295 133 V C -0.961 174.793 176.094 -0.566 0.000 1.025 133 V CA -0.670 61.395 62.300 -0.392 0.000 0.859 133 V CB 1.375 33.096 31.823 -0.170 0.000 0.988 133 V HN 0.512 nan 8.190 nan 0.000 0.431 134 F N 2.339 122.267 119.950 -0.038 0.000 2.426 134 F HA 0.450 5.004 4.527 0.045 0.000 0.348 134 F C 0.259 175.997 175.800 -0.104 0.000 1.124 134 F CA -0.781 57.183 58.000 -0.060 0.000 1.008 134 F CB 1.306 40.272 39.000 -0.056 0.000 1.139 134 F HN 0.401 nan 8.300 nan 0.000 0.452 135 D N 4.025 124.450 120.400 0.041 0.000 2.316 135 D HA 0.255 4.922 4.640 0.044 0.000 0.245 135 D C 0.362 176.615 176.300 -0.078 0.000 1.171 135 D CA 0.021 53.992 54.000 -0.049 0.000 0.856 135 D CB 0.964 41.741 40.800 -0.038 0.000 1.090 135 D HN 0.551 nan 8.370 nan 0.000 0.476 136 L N 2.992 124.073 121.223 -0.237 0.000 2.640 136 L HA 0.306 4.672 4.340 0.044 0.000 0.230 136 L C 1.801 178.552 176.870 -0.198 0.000 1.123 136 L CA 0.129 54.770 54.840 -0.331 0.000 0.900 136 L CB -0.161 41.404 42.059 -0.823 0.000 1.146 136 L HN 0.727 nan 8.230 nan 0.000 0.484 137 G N 1.958 110.672 108.800 -0.144 0.000 4.365 137 G HA2 -0.440 3.546 3.960 0.044 0.000 0.214 137 G HA3 -0.440 3.546 3.960 0.044 0.000 0.214 137 G C 0.718 175.608 174.900 -0.016 0.000 1.450 137 G CA 0.616 45.706 45.100 -0.017 0.000 0.937 137 G HN 0.353 nan 8.290 nan 0.000 0.625 138 F N 2.122 122.021 119.950 -0.085 0.000 2.502 138 F HA 0.600 5.154 4.527 0.045 0.000 0.298 138 F C 0.987 176.739 175.800 -0.080 0.000 1.111 138 F CA 1.119 59.074 58.000 -0.074 0.000 1.445 138 F CB -0.118 38.837 39.000 -0.075 0.000 1.081 138 F HN 0.715 nan 8.300 nan 0.000 0.558 139 M N -0.849 118.285 119.600 -0.777 0.000 2.643 139 M HA 0.474 4.980 4.480 0.044 0.000 0.276 139 M C -1.861 174.166 176.300 -0.455 0.000 1.200 139 M CA -0.939 54.017 55.300 -0.573 0.000 0.863 139 M CB 2.148 34.344 32.600 -0.673 0.000 1.711 139 M HN -0.215 nan 8.290 nan 0.000 0.492 140 K N 1.607 121.859 120.400 -0.247 0.000 2.235 140 K HA 0.661 5.007 4.320 0.044 0.000 0.266 140 K C -1.499 175.037 176.600 -0.106 0.000 0.980 140 K CA -0.884 55.310 56.287 -0.155 0.000 0.849 140 K CB 2.749 35.196 32.500 -0.089 0.000 1.098 140 K HN 0.551 nan 8.250 nan 0.000 0.445 141 V N 2.859 122.743 119.914 -0.050 0.000 2.384 141 V HA 0.574 4.721 4.120 0.044 0.000 0.287 141 V C -0.169 175.987 176.094 0.103 0.000 1.020 141 V CA -0.256 62.059 62.300 0.025 0.000 0.850 141 V CB 1.137 32.983 31.823 0.038 0.000 0.987 141 V HN 0.855 nan 8.190 nan 0.000 0.436 142 G N 5.102 113.941 108.800 0.065 0.000 2.425 142 G HA2 0.606 4.592 3.960 0.044 0.000 0.302 142 G HA3 0.606 4.592 3.960 0.044 0.000 0.302 142 G C -1.119 173.839 174.900 0.096 0.000 1.159 142 G CA -0.495 44.636 45.100 0.051 0.000 0.865 142 G HN 0.901 nan 8.290 nan 0.000 0.515 143 V N 2.292 122.248 119.914 0.071 0.000 2.588 143 V HA 0.682 4.829 4.120 0.044 0.000 0.304 143 V C 0.161 176.112 176.094 -0.238 0.000 1.042 143 V CA -0.574 61.751 62.300 0.042 0.000 0.877 143 V CB 1.266 33.207 31.823 0.197 0.000 0.996 143 V HN 0.995 nan 8.190 nan 0.000 0.425 144 M N 4.374 123.941 119.600 -0.055 0.000 2.631 144 M HA 0.828 5.334 4.480 0.044 0.000 0.288 144 M C -1.781 174.764 176.300 0.410 0.000 1.260 144 M CA -0.612 54.693 55.300 0.009 0.000 0.842 144 M CB 2.659 35.329 32.600 0.116 0.000 1.743 144 M HN 0.385 nan 8.290 nan 0.000 0.461 148 D N 2.343 123.023 120.400 0.465 0.000 2.228 148 D HA -0.224 4.443 4.640 0.044 0.000 0.203 148 D C 2.095 178.477 176.300 0.137 0.000 0.988 148 D CA 1.936 56.175 54.000 0.398 0.000 0.864 148 D CB -0.594 40.551 40.800 0.575 0.000 0.928 148 D HN 0.703 nan 8.370 nan 0.000 0.469 149 W N 0.404 121.781 121.300 0.128 0.000 2.350 149 W HA -0.196 4.491 4.660 0.045 0.000 0.289 149 W C 1.711 178.182 176.519 -0.081 0.000 1.215 149 W CA 0.050 57.366 57.345 -0.048 0.000 1.236 149 W CB -1.345 28.118 29.460 0.005 0.000 1.130 149 W HN -0.090 nan 8.180 nan 0.000 0.541 150 F N 1.308 120.350 119.950 -1.514 0.000 2.269 150 F HA 0.053 4.608 4.527 0.046 0.000 0.301 150 F C 0.437 175.470 175.800 -1.278 0.000 1.082 150 F CA 0.758 57.599 58.000 -1.931 0.000 1.360 150 F CB -0.481 37.235 39.000 -2.141 0.000 1.041 150 F HN -0.340 nan 8.300 nan 0.000 0.512 151 F N 2.190 121.740 119.950 -0.665 0.000 2.371 151 F HA 0.300 4.852 4.527 0.041 0.000 0.363 151 F C -1.374 174.212 175.800 -0.357 0.000 1.122 151 F CA -2.560 55.127 58.000 -0.520 0.000 1.129 151 F CB 0.281 38.876 39.000 -0.675 0.000 1.173 151 F HN -0.191 nan 8.300 nan 0.000 0.489 152 P HA -0.170 nan 4.420 nan 0.000 0.221 152 P C 0.832 178.083 177.300 -0.083 0.000 1.145 152 P CA 1.270 64.291 63.100 -0.133 0.000 0.795 152 P CB 0.269 31.891 31.700 -0.130 0.000 0.775 153 E N -0.103 120.080 120.200 -0.027 0.000 2.209 153 E HA -0.118 4.259 4.350 0.044 0.000 0.196 153 E C 2.133 178.626 176.600 -0.178 0.000 0.993 153 E CA 1.276 57.672 56.400 -0.006 0.000 0.819 153 E CB -0.718 29.042 29.700 0.101 0.000 0.745 153 E HN 0.271 nan 8.360 nan 0.000 0.477 154 S N 0.750 116.292 115.700 -0.264 0.000 2.344 154 S HA -0.183 4.313 4.470 0.044 0.000 0.217 154 S C 2.199 176.392 174.600 -0.678 0.000 1.033 154 S CA 1.058 58.772 58.200 -0.810 0.000 1.017 154 S CB -0.589 62.389 63.200 -0.371 0.000 0.941 154 S HN 0.440 nan 8.310 nan 0.000 0.430 155 A N 1.932 124.553 122.820 -0.331 0.000 1.940 155 A HA -0.173 4.173 4.320 0.044 0.000 0.219 155 A C 2.088 179.573 177.584 -0.166 0.000 1.176 155 A CA 2.080 53.989 52.037 -0.213 0.000 0.631 155 A CB -0.608 18.321 19.000 -0.118 0.000 0.814 155 A HN 0.350 nan 8.150 nan 0.000 0.446 156 R N -0.223 120.187 120.500 -0.150 0.000 2.081 156 R HA -0.086 4.281 4.340 0.044 0.000 0.235 156 R C 2.062 178.278 176.300 -0.141 0.000 1.131 156 R CA 2.557 58.596 56.100 -0.101 0.000 0.960 156 R CB -1.375 28.878 30.300 -0.078 0.000 0.856 156 R HN 0.438 nan 8.270 nan 0.000 0.436 157 T N 1.075 115.510 114.554 -0.197 0.000 2.746 157 T HA -0.059 4.318 4.350 0.044 0.000 0.267 157 T C 1.728 176.352 174.700 -0.126 0.000 1.039 157 T CA 1.522 63.531 62.100 -0.153 0.000 1.142 157 T CB -0.168 68.621 68.868 -0.132 0.000 0.866 157 T HN 0.141 nan 8.240 nan 0.000 0.444 158 L N 0.668 121.786 121.223 -0.175 0.000 2.056 158 L HA -0.046 4.321 4.340 0.044 0.000 0.207 158 L C 3.053 179.905 176.870 -0.029 0.000 1.078 158 L CA 1.181 55.966 54.840 -0.091 0.000 0.749 158 L CB -0.653 41.339 42.059 -0.111 0.000 0.901 158 L HN 0.237 nan 8.230 nan 0.000 0.433 159 A N 0.109 122.931 122.820 0.003 0.000 1.898 159 A HA -0.141 4.206 4.320 0.044 0.000 0.216 159 A C 2.228 179.939 177.584 0.211 0.000 1.181 159 A CA 1.275 53.407 52.037 0.158 0.000 0.620 159 A CB -0.679 18.484 19.000 0.271 0.000 0.819 159 A HN 0.358 nan 8.150 nan 0.000 0.442 160 L N -0.932 120.239 121.223 -0.085 0.000 2.191 160 L HA -0.140 4.227 4.340 0.044 0.000 0.212 160 L C 1.916 178.739 176.870 -0.079 0.000 1.103 160 L CA 1.293 55.946 54.840 -0.313 0.000 0.769 160 L CB -0.270 41.552 42.059 -0.394 0.000 0.908 160 L HN 0.305 nan 8.230 nan 0.000 0.438 161 K N -0.104 120.276 120.400 -0.034 0.000 2.476 161 K HA 0.164 4.511 4.320 0.044 0.000 0.196 161 K C 1.018 177.620 176.600 0.004 0.000 1.025 161 K CA 0.525 56.799 56.287 -0.022 0.000 1.138 161 K CB 0.350 32.826 32.500 -0.041 0.000 0.860 161 K HN 0.359 nan 8.250 nan 0.000 0.515 162 G N 0.942 109.779 108.800 0.062 0.000 2.141 162 G HA2 -0.272 3.714 3.960 0.044 0.000 0.231 162 G HA3 -0.272 3.714 3.960 0.044 0.000 0.231 162 G C 0.169 175.086 174.900 0.028 0.000 0.984 162 G CA -0.113 45.023 45.100 0.060 0.000 0.660 162 G HN 0.417 nan 8.290 nan 0.000 0.525 163 A N 0.231 123.067 122.820 0.028 0.000 2.548 163 A HA 0.483 4.829 4.320 0.044 0.000 0.247 163 A C 1.271 178.871 177.584 0.026 0.000 1.067 163 A CA 0.997 53.041 52.037 0.013 0.000 0.757 163 A CB 0.277 19.287 19.000 0.015 0.000 0.996 163 A HN 0.251 nan 8.150 nan 0.000 0.504 164 D N 0.852 121.258 120.400 0.010 0.000 2.183 164 D HA 0.039 4.705 4.640 0.044 0.000 0.205 164 D C 0.456 176.819 176.300 0.105 0.000 0.962 164 D CA 1.387 55.413 54.000 0.043 0.000 0.849 164 D CB 0.316 41.117 40.800 0.001 0.000 0.978 164 D HN 0.337 nan 8.370 nan 0.000 0.488 165 V N 0.968 120.922 119.914 0.068 0.000 2.709 165 V HA 0.372 4.519 4.120 0.044 0.000 0.308 165 V C -1.319 174.822 176.094 0.078 0.000 1.062 165 V CA -0.814 61.548 62.300 0.103 0.000 0.901 165 V CB 2.216 34.078 31.823 0.066 0.000 1.003 165 V HN -0.127 nan 8.190 nan 0.000 0.425 166 I N 6.549 127.173 120.570 0.091 0.000 2.307 166 I HA 0.557 4.753 4.170 0.044 0.000 0.289 166 I C 0.701 176.894 176.117 0.126 0.000 1.021 166 I CA -0.303 61.044 61.300 0.079 0.000 1.224 166 I CB 1.546 39.568 38.000 0.037 0.000 1.376 166 I HN 0.773 nan 8.210 nan 0.000 0.470 167 A N 6.491 129.392 122.820 0.136 0.000 2.362 167 A HA 0.219 4.566 4.320 0.044 0.000 0.276 167 A C -0.192 177.537 177.584 0.243 0.000 1.153 167 A CA -0.039 52.101 52.037 0.172 0.000 0.813 167 A CB -0.080 19.009 19.000 0.148 0.000 1.081 167 A HN 0.868 nan 8.150 nan 0.000 0.507 168 H N 4.086 123.231 119.070 0.125 0.000 2.607 168 H HA 0.325 4.908 4.556 0.045 0.000 0.248 168 H C -2.974 172.443 175.328 0.149 0.000 1.355 168 H CA -2.001 54.134 56.048 0.145 0.000 1.524 168 H CB 0.894 30.737 29.762 0.135 0.000 1.563 168 H HN 0.399 nan 8.280 nan 0.000 0.509 169 P HA 0.111 nan 4.420 nan 0.000 0.264 169 P C -0.954 176.310 177.300 -0.060 0.000 1.193 169 P CA 0.285 63.416 63.100 0.050 0.000 0.763 169 P CB 1.059 32.859 31.700 0.166 0.000 0.810 170 A N 3.616 126.362 122.820 -0.124 0.000 2.556 170 A HA 0.598 4.944 4.320 0.044 0.000 0.294 170 A C -0.789 176.759 177.584 -0.061 0.000 1.091 170 A CA -0.616 51.349 52.037 -0.120 0.000 0.704 170 A CB 1.252 20.061 19.000 -0.318 0.000 1.300 170 A HN 0.553 nan 8.150 nan 0.000 0.406 171 N N 1.091 119.783 118.700 -0.012 0.000 2.752 171 N HA 0.312 5.078 4.740 0.044 0.000 0.260 171 N C -1.254 174.279 175.510 0.038 0.000 1.562 171 N CA -0.248 52.723 53.050 -0.131 0.000 0.788 171 N CB 0.676 39.013 38.487 -0.251 0.000 1.192 171 N HN 0.562 nan 8.380 nan 0.000 0.503 172 L N 1.247 122.503 121.223 0.055 0.000 2.453 172 L HA 0.126 4.492 4.340 0.044 0.000 0.272 172 L C 1.610 178.511 176.870 0.052 0.000 1.182 172 L CA -0.104 54.761 54.840 0.042 0.000 0.858 172 L CB 0.826 42.875 42.059 -0.017 0.000 1.120 172 L HN 0.265 nan 8.230 nan 0.000 0.474 173 V N -0.594 119.283 119.914 -0.063 0.000 3.548 173 V HA 0.286 4.433 4.120 0.044 0.000 0.279 173 V C 0.651 176.684 176.094 -0.102 0.000 1.446 173 V CA -0.181 62.044 62.300 -0.125 0.000 1.023 173 V CB 0.153 31.885 31.823 -0.151 0.000 0.820 173 V HN 0.645 nan 8.190 nan 0.000 0.438 174 M N 2.007 121.567 119.600 -0.067 0.000 2.528 174 M HA 0.492 4.998 4.480 0.044 0.000 0.318 174 M C -1.957 174.228 176.300 -0.193 0.000 1.195 174 M CA -1.620 53.623 55.300 -0.096 0.000 1.000 174 M CB 2.029 34.699 32.600 0.116 0.000 1.615 174 M HN -0.108 nan 8.290 nan 0.000 0.469 175 P HA 0.045 nan 4.420 nan 0.000 0.262 175 P C 0.211 177.322 177.300 -0.315 0.000 1.304 175 P CA 0.741 63.635 63.100 -0.344 0.000 0.859 175 P CB 0.047 31.541 31.700 -0.343 0.000 1.310 176 Y N 0.848 121.140 120.300 -0.013 0.000 2.337 176 Y HA 0.110 4.689 4.550 0.048 0.000 0.293 176 Y C 2.808 178.471 175.900 -0.394 0.000 1.123 176 Y CA 0.893 58.958 58.100 -0.058 0.000 1.201 176 Y CB -1.552 37.047 38.460 0.232 0.000 1.011 176 Y HN -0.034 nan 8.280 nan 0.000 0.545 177 A N 0.631 123.113 122.820 -0.564 0.000 1.933 177 A HA -0.111 4.235 4.320 0.044 0.000 0.218 177 A C -0.204 177.065 177.584 -0.526 0.000 1.175 177 A CA 1.399 52.757 52.037 -1.132 0.000 0.628 177 A CB -1.720 16.462 19.000 -1.363 0.000 0.814 177 A HN 0.278 nan 8.150 nan 0.000 0.444 178 P HA -0.128 nan 4.420 nan 0.000 0.218 178 P C 1.356 178.574 177.300 -0.137 0.000 1.149 178 P CA 1.140 64.128 63.100 -0.188 0.000 0.817 178 P CB -0.080 31.533 31.700 -0.145 0.000 0.785 179 R N -0.690 119.736 120.500 -0.124 0.000 2.119 179 R HA 0.092 4.458 4.340 0.044 0.000 0.222 179 R C 2.205 178.463 176.300 -0.071 0.000 1.088 179 R CA 1.317 57.379 56.100 -0.065 0.000 0.984 179 R CB -0.748 29.548 30.300 -0.007 0.000 0.884 179 R HN 0.143 nan 8.270 nan 0.000 0.447 180 A N 0.622 123.360 122.820 -0.136 0.000 1.975 180 A HA -0.018 4.328 4.320 0.044 0.000 0.215 180 A C 2.001 179.546 177.584 -0.064 0.000 1.170 180 A CA 0.647 52.635 52.037 -0.081 0.000 0.656 180 A CB -0.078 18.892 19.000 -0.049 0.000 0.821 180 A HN 0.049 nan 8.150 nan 0.000 0.449 181 M N -0.330 119.201 119.600 -0.116 0.000 2.149 181 M HA -0.081 4.426 4.480 0.044 0.000 0.261 181 M C -0.635 175.648 176.300 -0.029 0.000 1.064 181 M CA 1.390 56.657 55.300 -0.054 0.000 1.102 181 M CB -2.318 30.254 32.600 -0.046 0.000 1.369 181 M HN 0.131 nan 8.290 nan 0.000 0.408 182 P HA -0.087 nan 4.420 nan 0.000 0.220 182 P C 1.617 178.895 177.300 -0.037 0.000 1.148 182 P CA 0.971 64.053 63.100 -0.031 0.000 0.803 182 P CB -0.087 31.596 31.700 -0.028 0.000 0.782 183 I N -1.059 119.492 120.570 -0.032 0.000 2.406 183 I HA -0.097 4.100 4.170 0.044 0.000 0.249 183 I C 2.246 178.344 176.117 -0.032 0.000 1.122 183 I CA 1.247 62.528 61.300 -0.032 0.000 1.431 183 I CB -1.288 36.696 38.000 -0.027 0.000 1.087 183 I HN -0.026 nan 8.210 nan 0.000 0.424 184 R N 1.143 121.630 120.500 -0.021 0.000 2.081 184 R HA -0.073 4.294 4.340 0.044 0.000 0.235 184 R C 2.263 178.543 176.300 -0.034 0.000 1.131 184 R CA 1.523 57.609 56.100 -0.023 0.000 0.960 184 R CB -0.814 29.480 30.300 -0.010 0.000 0.856 184 R HN 0.369 nan 8.270 nan 0.000 0.436 185 A N 1.243 124.039 122.820 -0.041 0.000 1.902 185 A HA -0.148 4.199 4.320 0.044 0.000 0.217 185 A C 2.228 179.756 177.584 -0.093 0.000 1.181 185 A CA 1.142 53.138 52.037 -0.069 0.000 0.623 185 A CB -0.527 18.427 19.000 -0.076 0.000 0.818 185 A HN 0.231 nan 8.150 nan 0.000 0.443 186 L N 0.877 122.053 121.223 -0.079 0.000 2.017 186 L HA -0.174 4.192 4.340 0.044 0.000 0.208 186 L C 2.494 179.325 176.870 -0.065 0.000 1.073 186 L CA 2.743 57.535 54.840 -0.081 0.000 0.745 186 L CB -0.654 41.368 42.059 -0.062 0.000 0.894 186 L HN 0.669 nan 8.230 nan 0.000 0.432 187 E N -1.814 118.359 120.200 -0.044 0.000 2.347 187 E HA -0.173 4.204 4.350 0.044 0.000 0.196 187 E C 0.905 177.509 176.600 0.007 0.000 1.008 187 E CA 1.139 57.525 56.400 -0.024 0.000 0.852 187 E CB -0.391 29.293 29.700 -0.026 0.000 0.783 187 E HN 0.604 nan 8.360 nan 0.000 0.505 188 N N 1.029 119.728 118.700 -0.001 0.000 2.205 188 N HA 0.019 4.785 4.740 0.044 0.000 0.201 188 N C -0.413 175.058 175.510 -0.066 0.000 1.128 188 N CA 0.033 53.114 53.050 0.051 0.000 0.867 188 N CB 0.541 39.069 38.487 0.069 0.000 0.996 188 N HN 0.109 nan 8.380 nan 0.000 0.503 189 K N 1.287 121.618 120.400 -0.115 0.000 3.689 189 K HA -0.173 4.173 4.320 0.044 0.000 0.276 189 K C -0.764 175.731 176.600 -0.175 0.000 0.932 189 K CA 0.178 56.360 56.287 -0.176 0.000 0.758 189 K CB -1.233 31.140 32.500 -0.212 0.000 1.500 189 K HN 0.150 nan 8.250 nan 0.000 0.448 190 V N -2.019 117.799 119.914 -0.160 0.000 3.160 190 V HA 0.634 4.781 4.120 0.044 0.000 0.310 190 V C -0.452 175.518 176.094 -0.207 0.000 1.181 190 V CA -1.222 61.009 62.300 -0.114 0.000 1.047 190 V CB 1.321 33.139 31.823 -0.010 0.000 1.068 190 V HN 0.158 nan 8.190 nan 0.000 0.441 191 Y N 0.907 121.204 120.300 -0.005 0.000 2.320 191 Y HA 0.680 5.257 4.550 0.046 0.000 0.324 191 Y C 1.044 176.958 175.900 0.023 0.000 1.190 191 Y CA 0.343 58.449 58.100 0.011 0.000 1.215 191 Y CB 1.776 40.245 38.460 0.015 0.000 1.221 191 Y HN 0.948 nan 8.280 nan 0.000 0.486 192 T N -0.770 113.900 114.554 0.194 0.000 2.876 192 T HA 0.731 5.107 4.350 0.044 0.000 0.289 192 T C -1.302 173.509 174.700 0.184 0.000 1.014 192 T CA -0.864 61.327 62.100 0.153 0.000 0.986 192 T CB 1.271 70.194 68.868 0.092 0.000 1.021 192 T HN 0.312 nan 8.240 nan 0.000 0.458 193 V N 3.104 123.133 119.914 0.192 0.000 2.349 193 V HA 0.426 4.572 4.120 0.044 0.000 0.284 193 V C 0.038 176.259 176.094 0.212 0.000 1.014 193 V CA -0.661 61.766 62.300 0.211 0.000 0.826 193 V CB 1.435 33.373 31.823 0.192 0.000 1.009 193 V HN 1.128 nan 8.190 nan 0.000 0.431 194 T N 4.729 119.379 114.554 0.159 0.000 2.753 194 T HA 0.561 4.938 4.350 0.044 0.000 0.297 194 T C 0.306 174.954 174.700 -0.088 0.000 0.981 194 T CA -0.127 62.004 62.100 0.053 0.000 0.956 194 T CB 1.162 70.058 68.868 0.046 0.000 0.936 194 T HN 0.787 nan 8.240 nan 0.000 0.463 195 A N 3.645 126.428 122.820 -0.061 0.000 2.341 195 A HA 0.518 4.864 4.320 0.044 0.000 0.326 195 A C -0.055 177.457 177.584 -0.119 0.000 1.402 195 A CA -0.692 51.313 52.037 -0.053 0.000 0.957 195 A CB 0.129 19.172 19.000 0.073 0.000 1.151 195 A HN 0.687 nan 8.150 nan 0.000 0.533 196 D N 1.443 121.735 120.400 -0.180 0.000 2.294 196 D HA 0.429 5.096 4.640 0.044 0.000 0.250 196 D C 0.743 176.972 176.300 -0.119 0.000 1.058 196 D CA -0.437 53.471 54.000 -0.154 0.000 0.950 196 D CB 0.944 41.646 40.800 -0.163 0.000 1.158 196 D HN 0.671 nan 8.370 nan 0.000 0.453 197 R N 0.303 120.714 120.500 -0.148 0.000 2.546 197 R HA 0.625 4.992 4.340 0.044 0.000 0.266 197 R C -0.142 176.102 176.300 -0.094 0.000 1.086 197 R CA -0.828 55.175 56.100 -0.163 0.000 1.160 197 R CB 0.602 30.700 30.300 -0.337 0.000 1.138 197 R HN 0.202 nan 8.270 nan 0.000 0.567 198 V N -3.022 116.864 119.914 -0.046 0.000 3.181 198 V HA 0.954 5.100 4.120 0.044 0.000 0.314 198 V C 0.290 176.447 176.094 0.105 0.000 1.173 198 V CA -0.199 62.128 62.300 0.045 0.000 1.052 198 V CB 0.941 32.782 31.823 0.030 0.000 1.123 198 V HN 1.294 nan 8.190 nan 0.000 0.454 199 G N 0.349 109.241 108.800 0.153 0.000 2.497 199 G HA2 0.166 4.153 3.960 0.044 0.000 0.686 199 G HA3 0.166 4.153 3.960 0.044 0.000 0.686 199 G C -1.148 173.875 174.900 0.205 0.000 1.288 199 G CA -0.127 45.067 45.100 0.156 0.000 0.899 199 G HN 1.359 nan 8.290 nan 0.000 0.608 200 E N -0.375 119.899 120.200 0.123 0.000 2.171 200 E HA 0.593 4.970 4.350 0.044 0.000 0.271 200 E C -0.527 176.135 176.600 0.104 0.000 0.916 200 E CA -0.642 55.801 56.400 0.072 0.000 0.774 200 E CB 1.354 31.067 29.700 0.022 0.000 1.128 200 E HN 0.568 nan 8.360 nan 0.000 0.403 201 E N 4.581 124.847 120.200 0.109 0.000 2.279 201 E HA 0.244 4.620 4.350 0.044 0.000 0.252 201 E C -0.897 175.755 176.600 0.088 0.000 0.894 201 E CA -0.534 55.952 56.400 0.142 0.000 0.785 201 E CB 0.521 30.397 29.700 0.293 0.000 1.237 201 E HN 0.622 nan 8.360 nan 0.000 0.418 202 R N 2.959 123.498 120.500 0.064 0.000 3.322 202 R HA -0.271 4.095 4.340 0.044 0.000 0.253 202 R C 0.779 177.102 176.300 0.038 0.000 0.987 202 R CA 0.814 56.946 56.100 0.054 0.000 0.666 202 R CB -1.850 28.491 30.300 0.069 0.000 1.072 202 R HN 1.020 nan 8.270 nan 0.000 0.447 203 G N -1.215 107.595 108.800 0.016 0.000 2.195 203 G HA2 -0.313 3.674 3.960 0.044 0.000 0.246 203 G HA3 -0.313 3.674 3.960 0.044 0.000 0.246 203 G C -0.143 174.728 174.900 -0.048 0.000 0.984 203 G CA 0.085 45.182 45.100 -0.006 0.000 0.633 203 G HN 0.307 nan 8.290 nan 0.000 0.525 204 L N 1.066 122.237 121.223 -0.085 0.000 2.282 204 L HA 0.821 5.187 4.340 0.044 0.000 0.288 204 L C 0.100 176.738 176.870 -0.388 0.000 1.033 204 L CA -1.145 53.556 54.840 -0.232 0.000 0.807 204 L CB 1.316 43.221 42.059 -0.256 0.000 1.209 204 L HN 0.186 nan 8.230 nan 0.000 0.423 205 K N 4.296 124.468 120.400 -0.380 0.000 2.185 205 K HA 0.493 4.840 4.320 0.044 0.000 0.269 205 K C -1.118 175.192 176.600 -0.483 0.000 0.987 205 K CA -0.417 55.684 56.287 -0.310 0.000 0.865 205 K CB 0.683 33.091 32.500 -0.153 0.000 1.090 205 K HN 0.436 nan 8.250 nan 0.000 0.450 206 F N 3.516 123.414 119.950 -0.087 0.000 2.380 206 F HA 0.243 4.796 4.527 0.044 0.000 0.321 206 F C 1.478 177.218 175.800 -0.099 0.000 1.103 206 F CA -0.808 57.122 58.000 -0.116 0.000 1.067 206 F CB 0.559 39.480 39.000 -0.131 0.000 1.265 206 F HN 0.397 nan 8.300 nan 0.000 0.517 207 I N 0.724 121.341 120.570 0.078 0.000 2.716 207 I HA 0.070 4.266 4.170 0.044 0.000 0.259 207 I C 1.677 177.780 176.117 -0.023 0.000 1.172 207 I CA 1.196 62.487 61.300 -0.015 0.000 1.478 207 I CB -1.571 36.395 38.000 -0.058 0.000 1.104 207 I HN 0.859 nan 8.210 nan 0.000 0.439 208 G N 1.846 110.641 108.800 -0.009 0.000 2.574 208 G HA2 -0.389 3.597 3.960 0.044 0.000 0.286 208 G HA3 -0.389 3.597 3.960 0.044 0.000 0.286 208 G C 0.574 175.409 174.900 -0.109 0.000 1.212 208 G CA 0.370 45.437 45.100 -0.054 0.000 0.979 208 G HN 0.340 nan 8.290 nan 0.000 0.557 209 K N -0.901 119.427 120.400 -0.120 0.000 3.096 209 K HA -0.146 4.201 4.320 0.044 0.000 0.266 209 K C 0.640 177.100 176.600 -0.233 0.000 1.043 209 K CA 0.567 56.766 56.287 -0.147 0.000 0.758 209 K CB -1.774 30.655 32.500 -0.117 0.000 1.260 209 K HN 0.825 nan 8.250 nan 0.000 0.481 210 S N 0.388 115.870 115.700 -0.363 0.000 2.558 210 S HA 0.281 4.778 4.470 0.044 0.000 0.287 210 S C 0.364 174.580 174.600 -0.641 0.000 1.321 210 S CA 0.085 57.905 58.200 -0.633 0.000 1.048 210 S CB 0.405 62.885 63.200 -1.200 0.000 0.844 210 S HN 0.420 nan 8.310 nan 0.000 0.512 211 L N 0.028 120.997 121.223 -0.423 0.000 2.582 211 L HA 0.729 5.096 4.340 0.044 0.000 0.257 211 L C -1.622 175.327 176.870 0.131 0.000 0.974 211 L CA -1.057 53.736 54.840 -0.078 0.000 0.851 211 L CB 1.476 43.508 42.059 -0.045 0.000 1.424 211 L HN 0.488 nan 8.230 nan 0.000 0.412 212 I N 2.130 122.844 120.570 0.241 0.000 2.406 212 I HA 0.785 4.981 4.170 0.044 0.000 0.290 212 I C 0.055 176.270 176.117 0.165 0.000 0.999 212 I CA -0.511 60.921 61.300 0.220 0.000 1.124 212 I CB 1.893 40.024 38.000 0.218 0.000 1.289 212 I HN 0.847 nan 8.210 nan 0.000 0.441 213 A N 4.539 127.451 122.820 0.152 0.000 2.355 213 A HA 0.780 5.127 4.320 0.044 0.000 0.324 213 A C -0.106 177.538 177.584 0.101 0.000 1.117 213 A CA -0.516 51.580 52.037 0.098 0.000 0.785 213 A CB 1.515 20.537 19.000 0.038 0.000 1.254 213 A HN 0.712 nan 8.150 nan 0.000 0.453 214 S N 1.676 117.383 115.700 0.011 0.000 2.693 214 S HA 0.594 5.090 4.470 0.044 0.000 0.276 214 S C -1.882 172.517 174.600 -0.335 0.000 1.192 214 S CA -1.089 56.984 58.200 -0.213 0.000 0.994 214 S CB 1.139 64.303 63.200 -0.060 0.000 1.012 214 S HN 0.477 nan 8.310 nan 0.000 0.550 215 P HA 0.051 nan 4.420 nan 0.000 0.239 215 P C 0.167 177.346 177.300 -0.201 0.000 1.184 215 P CA 0.753 63.643 63.100 -0.349 0.000 0.760 215 P CB -0.103 31.352 31.700 -0.407 0.000 0.884 216 K N -0.133 120.170 120.400 -0.162 0.000 2.437 216 K HA 0.398 4.745 4.320 0.044 0.000 0.205 216 K C 0.740 177.299 176.600 -0.068 0.000 1.026 216 K CA 0.195 56.426 56.287 -0.093 0.000 1.153 216 K CB 0.000 32.461 32.500 -0.066 0.000 0.863 216 K HN -0.091 nan 8.250 nan 0.000 0.502 217 A N 1.462 124.236 122.820 -0.076 0.000 2.860 217 A HA -0.238 4.108 4.320 0.044 0.000 0.267 217 A C -0.380 177.186 177.584 -0.029 0.000 1.421 217 A CA 1.058 53.065 52.037 -0.050 0.000 0.831 217 A CB -1.954 17.020 19.000 -0.043 0.000 1.041 217 A HN 0.527 nan 8.150 nan 0.000 0.623 218 E N -0.643 119.543 120.200 -0.023 0.000 2.266 218 E HA 0.486 4.863 4.350 0.044 0.000 0.277 218 E C -0.127 176.486 176.600 0.022 0.000 1.018 218 E CA -0.672 55.729 56.400 0.002 0.000 0.840 218 E CB 1.691 31.398 29.700 0.013 0.000 1.082 218 E HN 0.281 nan 8.360 nan 0.000 0.395 219 V N 4.751 124.681 119.914 0.026 0.000 2.389 219 V HA 0.023 4.169 4.120 0.044 0.000 0.264 219 V C 0.957 177.088 176.094 0.061 0.000 1.049 219 V CA 0.091 62.416 62.300 0.043 0.000 0.932 219 V CB 0.355 32.195 31.823 0.028 0.000 1.011 219 V HN 0.706 nan 8.190 nan 0.000 0.475 220 L N 3.080 124.356 121.223 0.089 0.000 2.307 220 L HA 0.211 4.577 4.340 0.044 0.000 0.211 220 L C 0.994 177.913 176.870 0.083 0.000 1.099 220 L CA 0.839 55.731 54.840 0.087 0.000 0.816 220 L CB 0.292 42.417 42.059 0.110 0.000 0.952 220 L HN 0.674 nan 8.230 nan 0.000 0.455 221 S N 0.212 115.984 115.700 0.120 0.000 2.543 221 S HA 0.660 5.157 4.470 0.044 0.000 0.273 221 S C -0.988 173.743 174.600 0.218 0.000 1.152 221 S CA -0.751 57.543 58.200 0.157 0.000 0.910 221 S CB 1.361 64.648 63.200 0.145 0.000 1.105 221 S HN 0.190 nan 8.310 nan 0.000 0.465 222 M N 3.285 122.994 119.600 0.182 0.000 2.421 222 M HA 0.910 5.417 4.480 0.044 0.000 0.287 222 M C -0.732 175.632 176.300 0.107 0.000 1.183 222 M CA -0.908 54.455 55.300 0.104 0.000 0.916 222 M CB 1.630 34.249 32.600 0.033 0.000 1.701 222 M HN 0.589 nan 8.290 nan 0.000 0.470 223 A N 1.569 124.394 122.820 0.008 0.000 2.269 223 A HA 0.882 5.228 4.320 0.044 0.000 0.327 223 A C 0.201 177.779 177.584 -0.010 0.000 1.112 223 A CA -0.297 51.758 52.037 0.030 0.000 0.865 223 A CB 0.901 19.877 19.000 -0.042 0.000 1.227 223 A HN 1.067 nan 8.150 nan 0.000 0.498 224 S N -0.546 115.160 115.700 0.009 0.000 2.606 224 S HA 0.112 4.609 4.470 0.044 0.000 0.257 224 S C 0.469 175.056 174.600 -0.022 0.000 1.327 224 S CA 0.464 58.662 58.200 -0.003 0.000 0.984 224 S CB 0.229 63.435 63.200 0.011 0.000 0.941 224 S HN 0.666 nan 8.310 nan 0.000 0.576 225 E N 0.096 120.284 120.200 -0.019 0.000 2.299 225 E HA -0.024 4.352 4.350 0.044 0.000 0.193 225 E C 1.426 178.022 176.600 -0.007 0.000 0.998 225 E CA 1.275 57.662 56.400 -0.023 0.000 0.851 225 E CB -0.129 29.555 29.700 -0.025 0.000 0.795 225 E HN 0.942 nan 8.360 nan 0.000 0.492 226 T N -2.236 112.319 114.554 0.002 0.000 2.986 226 T HA 0.109 4.485 4.350 0.044 0.000 0.264 226 T C 0.504 175.216 174.700 0.019 0.000 0.964 226 T CA -0.401 61.707 62.100 0.014 0.000 0.895 226 T CB 0.477 69.352 68.868 0.012 0.000 1.163 226 T HN -0.192 nan 8.240 nan 0.000 0.517 227 E N 2.072 122.284 120.200 0.019 0.000 2.242 227 E HA 0.432 4.808 4.350 0.044 0.000 0.275 227 E C -0.478 176.143 176.600 0.034 0.000 1.002 227 E CA -0.469 55.947 56.400 0.027 0.000 0.841 227 E CB 1.349 31.066 29.700 0.028 0.000 1.109 227 E HN 0.524 nan 8.360 nan 0.000 0.394 228 E N 1.878 122.101 120.200 0.038 0.000 2.289 228 E HA 0.206 4.582 4.350 0.044 0.000 0.278 228 E C -0.027 176.609 176.600 0.059 0.000 1.032 228 E CA -0.063 56.366 56.400 0.049 0.000 0.854 228 E CB 0.777 30.504 29.700 0.046 0.000 1.046 228 E HN 0.418 nan 8.360 nan 0.000 0.409 229 E N -0.013 120.238 120.200 0.085 0.000 2.409 229 E HA 0.457 4.833 4.350 0.044 0.000 0.280 229 E C -1.485 175.196 176.600 0.134 0.000 1.079 229 E CA -0.857 55.602 56.400 0.099 0.000 0.840 229 E CB 1.163 30.929 29.700 0.109 0.000 1.309 229 E HN 0.160 nan 8.360 nan 0.000 0.447 230 V N 0.418 120.368 119.914 0.060 0.000 2.555 230 V HA 0.771 4.917 4.120 0.044 0.000 0.302 230 V C 0.049 176.011 176.094 -0.219 0.000 1.038 230 V CA 0.010 62.280 62.300 -0.050 0.000 0.887 230 V CB 1.732 33.517 31.823 -0.063 0.000 0.991 230 V HN 0.778 nan 8.190 nan 0.000 0.434 231 G N 2.981 111.322 108.800 -0.766 0.000 2.566 231 G HA2 0.678 4.664 3.960 0.044 0.000 0.311 231 G HA3 0.678 4.664 3.960 0.044 0.000 0.311 231 G C -1.521 172.942 174.900 -0.729 0.000 1.322 231 G CA -0.462 44.101 45.100 -0.896 0.000 0.969 231 G HN 0.564 nan 8.290 nan 0.000 0.490 232 V N 0.503 120.209 119.914 -0.347 0.000 2.735 232 V HA 0.897 5.043 4.120 0.044 0.000 0.310 232 V C 0.081 176.098 176.094 -0.128 0.000 1.061 232 V CA -0.692 61.480 62.300 -0.214 0.000 0.913 232 V CB 1.572 33.309 31.823 -0.143 0.000 1.005 232 V HN 1.272 nan 8.190 nan 0.000 0.428 233 A N 2.619 125.382 122.820 -0.095 0.000 2.515 233 A HA 0.787 5.134 4.320 0.044 0.000 0.298 233 A C -0.854 176.681 177.584 -0.081 0.000 1.059 233 A CA -0.624 51.377 52.037 -0.059 0.000 0.698 233 A CB 1.677 20.667 19.000 -0.017 0.000 1.289 233 A HN 0.845 nan 8.150 nan 0.000 0.404 234 E N 0.588 120.747 120.200 -0.069 0.000 2.283 234 E HA 0.506 4.882 4.350 0.044 0.000 0.278 234 E C -0.809 175.701 176.600 -0.150 0.000 1.027 234 E CA -0.447 55.899 56.400 -0.091 0.000 0.843 234 E CB 0.638 30.307 29.700 -0.053 0.000 1.062 234 E HN 0.610 nan 8.360 nan 0.000 0.401 235 I N 0.695 121.110 120.570 -0.258 0.000 2.785 235 I HA 0.462 4.658 4.170 0.044 0.000 0.302 235 I C -0.985 174.979 176.117 -0.256 0.000 1.069 235 I CA -0.905 60.073 61.300 -0.537 0.000 1.045 235 I CB 1.943 39.178 38.000 -1.274 0.000 1.236 235 I HN 0.244 nan 8.210 nan 0.000 0.429 236 D N 4.658 125.023 120.400 -0.059 0.000 2.441 236 D HA 0.353 5.019 4.640 0.044 0.000 0.231 236 D C 0.495 176.885 176.300 0.148 0.000 1.073 236 D CA -0.340 53.705 54.000 0.075 0.000 0.850 236 D CB 1.254 42.130 40.800 0.127 0.000 1.062 236 D HN 0.731 nan 8.370 nan 0.000 0.524 237 L N 2.604 123.868 121.223 0.069 0.000 2.217 237 L HA -0.118 4.249 4.340 0.044 0.000 0.211 237 L C 2.356 179.266 176.870 0.068 0.000 1.107 237 L CA 0.844 55.733 54.840 0.082 0.000 0.783 237 L CB -0.443 41.634 42.059 0.031 0.000 0.919 237 L HN 0.403 nan 8.230 nan 0.000 0.442 238 S N 0.340 116.069 115.700 0.048 0.000 2.382 238 S HA -0.174 4.322 4.470 0.044 0.000 0.228 238 S C 1.948 176.558 174.600 0.018 0.000 1.027 238 S CA 0.828 59.042 58.200 0.024 0.000 0.991 238 S CB -0.623 62.587 63.200 0.017 0.000 0.823 238 S HN 0.379 nan 8.310 nan 0.000 0.469 239 L N 1.529 122.778 121.223 0.044 0.000 2.079 239 L HA -0.073 4.293 4.340 0.044 0.000 0.210 239 L C 2.790 179.640 176.870 -0.033 0.000 1.081 239 L CA 1.670 56.516 54.840 0.011 0.000 0.752 239 L CB -0.785 41.293 42.059 0.032 0.000 0.896 239 L HN 0.510 nan 8.230 nan 0.000 0.433 240 V N -3.923 115.994 119.914 0.005 0.000 3.174 240 V HA -0.009 4.138 4.120 0.044 0.000 0.254 240 V C 2.230 178.279 176.094 -0.074 0.000 1.120 240 V CA 0.557 62.828 62.300 -0.048 0.000 1.114 240 V CB -0.364 31.472 31.823 0.022 0.000 0.756 240 V HN 0.299 nan 8.190 nan 0.000 0.467 241 R N 1.167 121.641 120.500 -0.043 0.000 2.161 241 R HA 0.144 4.510 4.340 0.044 0.000 0.213 241 R C 0.896 177.145 176.300 -0.084 0.000 1.055 241 R CA 0.598 56.664 56.100 -0.055 0.000 0.996 241 R CB -0.180 30.106 30.300 -0.023 0.000 0.901 241 R HN 0.500 nan 8.270 nan 0.000 0.456 242 N N 1.659 120.311 118.700 -0.080 0.000 2.415 242 N HA -0.000 4.766 4.740 0.044 0.000 0.246 242 N C -0.031 175.395 175.510 -0.140 0.000 1.078 242 N CA 0.111 53.108 53.050 -0.089 0.000 0.942 242 N CB 0.884 39.336 38.487 -0.058 0.000 1.140 242 N HN -0.158 nan 8.380 nan 0.000 0.501 243 K N 2.454 122.741 120.400 -0.189 0.000 2.505 243 K HA 0.100 4.446 4.320 0.044 0.000 0.192 243 K C 0.099 176.595 176.600 -0.172 0.000 1.025 243 K CA 0.040 56.160 56.287 -0.278 0.000 1.086 243 K CB 0.058 32.256 32.500 -0.503 0.000 0.840 243 K HN 0.447 nan 8.250 nan 0.000 0.514 244 R N 1.249 121.683 120.500 -0.111 0.000 2.401 244 R HA 0.103 4.469 4.340 0.044 0.000 0.299 244 R C 1.578 177.834 176.300 -0.074 0.000 1.064 244 R CA -0.013 56.042 56.100 -0.074 0.000 1.000 244 R CB 0.304 30.573 30.300 -0.051 0.000 0.973 244 R HN 0.171 nan 8.270 nan 0.000 0.438 245 I N -0.913 119.620 120.570 -0.062 0.000 3.783 245 I HA 0.158 4.354 4.170 0.044 0.000 0.310 245 I C -0.217 175.876 176.117 -0.041 0.000 1.274 245 I CA -0.166 61.101 61.300 -0.056 0.000 1.294 245 I CB -0.056 37.912 38.000 -0.053 0.000 1.051 245 I HN 0.555 nan 8.210 nan 0.000 0.435 246 N N -1.208 117.472 118.700 -0.034 0.000 3.179 246 N HA 0.148 4.915 4.740 0.044 0.000 0.250 246 N C -0.615 174.881 175.510 -0.023 0.000 1.507 246 N CA -0.634 52.400 53.050 -0.026 0.000 0.883 246 N CB 0.159 38.633 38.487 -0.022 0.000 1.435 246 N HN -0.182 nan 8.380 nan 0.000 0.532 247 D N -0.461 119.928 120.400 -0.018 0.000 2.363 247 D HA 0.121 4.787 4.640 0.044 0.000 0.226 247 D C 0.762 177.054 176.300 -0.013 0.000 1.020 247 D CA 0.719 54.709 54.000 -0.016 0.000 0.892 247 D CB 0.212 41.005 40.800 -0.013 0.000 0.900 247 D HN 0.432 nan 8.370 nan 0.000 0.531 248 L N -0.580 120.636 121.223 -0.012 0.000 2.817 248 L HA 0.189 4.556 4.340 0.044 0.000 0.248 248 L C -0.224 176.642 176.870 -0.007 0.000 1.133 248 L CA 0.040 54.875 54.840 -0.009 0.000 0.935 248 L CB 0.371 42.425 42.059 -0.008 0.000 1.266 248 L HN -0.249 nan 8.230 nan 0.000 0.535 249 N N 0.496 119.189 118.700 -0.011 0.000 2.448 249 N HA 0.191 4.957 4.740 0.044 0.000 0.279 249 N C -1.325 174.175 175.510 -0.016 0.000 1.025 249 N CA -0.409 52.636 53.050 -0.008 0.000 0.898 249 N CB 1.693 40.174 38.487 -0.009 0.000 1.303 249 N HN -0.058 nan 8.380 nan 0.000 0.495 250 D N 3.376 123.772 120.400 -0.007 0.000 2.349 250 D HA 0.255 4.921 4.640 0.044 0.000 0.232 250 D C 1.137 177.442 176.300 0.009 0.000 1.071 250 D CA -0.451 53.536 54.000 -0.021 0.000 0.832 250 D CB 1.104 41.899 40.800 -0.009 0.000 1.086 250 D HN 0.444 nan 8.370 nan 0.000 0.504 251 I N 2.921 123.476 120.570 -0.026 0.000 2.145 251 I HA -0.311 3.885 4.170 0.044 0.000 0.244 251 I C 1.752 178.019 176.117 0.250 0.000 1.075 251 I CA 1.121 62.455 61.300 0.056 0.000 1.332 251 I CB -0.232 37.755 38.000 -0.022 0.000 1.033 251 I HN 0.426 nan 8.210 nan 0.000 0.410 252 F N 1.139 121.089 119.950 -0.000 0.000 2.234 252 F HA -0.044 4.509 4.527 0.043 0.000 0.296 252 F C 2.414 178.220 175.800 0.010 0.000 1.089 252 F CA 0.979 58.983 58.000 0.007 0.000 1.343 252 F CB -0.906 38.093 39.000 -0.002 0.000 1.040 252 F HN -0.005 nan 8.300 nan 0.000 0.498 253 K N -0.099 120.420 120.400 0.198 0.000 2.211 253 K HA -0.141 4.206 4.320 0.044 0.000 0.203 253 K C 1.212 177.861 176.600 0.081 0.000 1.050 253 K CA 1.295 57.645 56.287 0.105 0.000 0.945 253 K CB -0.124 32.416 32.500 0.066 0.000 0.732 253 K HN 0.067 nan 8.250 nan 0.000 0.451 254 D N 0.479 120.935 120.400 0.095 0.000 2.347 254 D HA -0.014 4.653 4.640 0.044 0.000 0.213 254 D C 0.231 176.592 176.300 0.101 0.000 0.985 254 D CA 0.449 54.496 54.000 0.079 0.000 0.879 254 D CB 0.157 40.998 40.800 0.068 0.000 0.919 254 D HN 0.064 nan 8.370 nan 0.000 0.526 255 R N 0.660 121.240 120.500 0.132 0.000 2.590 255 R HA 0.292 4.659 4.340 0.044 0.000 0.274 255 R C 0.243 176.566 176.300 0.038 0.000 1.061 255 R CA 0.290 56.495 56.100 0.175 0.000 1.081 255 R CB 0.741 31.152 30.300 0.185 0.000 0.984 255 R HN -0.120 nan 8.270 nan 0.000 0.448 256 R N 2.246 122.693 120.500 -0.088 0.000 2.547 256 R HA 0.083 4.450 4.340 0.044 0.000 0.280 256 R C 0.165 176.029 176.300 -0.727 0.000 1.630 256 R CA -0.285 55.684 56.100 -0.217 0.000 1.470 256 R CB 1.035 31.363 30.300 0.048 0.000 1.178 256 R HN 0.678 nan 8.270 nan 0.000 0.591 257 E N 1.873 121.677 120.200 -0.659 0.000 2.204 257 E HA -0.217 4.159 4.350 0.044 0.000 0.195 257 E C 1.449 177.650 176.600 -0.665 0.000 0.990 257 E CA 1.175 57.095 56.400 -0.800 0.000 0.821 257 E CB 0.367 29.875 29.700 -0.319 0.000 0.750 257 E HN 0.531 nan 8.360 nan 0.000 0.477 258 E N 0.397 120.278 120.200 -0.533 0.000 2.333 258 E HA -0.206 4.170 4.350 0.044 0.000 0.198 258 E C 0.932 177.175 176.600 -0.597 0.000 1.007 258 E CA 1.074 57.165 56.400 -0.516 0.000 0.845 258 E CB -0.304 29.075 29.700 -0.535 0.000 0.766 258 E HN 0.470 nan 8.360 nan 0.000 0.507 259 Y N -0.143 119.925 120.300 -0.385 0.000 2.482 259 Y HA 0.124 4.694 4.550 0.033 0.000 0.270 259 Y C 0.204 176.070 175.900 -0.057 0.000 1.152 259 Y CA -0.256 57.729 58.100 -0.193 0.000 1.292 259 Y CB 0.113 38.489 38.460 -0.139 0.000 1.070 259 Y HN -0.105 nan 8.280 nan 0.000 0.528 260 Y N 0.049 120.262 120.300 -0.144 0.000 2.336 260 Y HA 0.265 4.829 4.550 0.023 0.000 0.335 260 Y C 0.081 175.783 175.900 -0.330 0.000 1.046 260 Y CA -2.026 55.834 58.100 -0.399 0.000 1.198 260 Y CB -0.285 37.654 38.460 -0.869 0.000 1.182 260 Y HN 0.106 nan 8.280 nan 0.000 0.502 261 F N -0.345 119.727 119.950 0.202 0.000 2.926 261 F HA -0.283 4.261 4.527 0.029 0.000 0.288 261 F C 0.291 176.142 175.800 0.085 0.000 0.756 261 F CA 0.152 58.221 58.000 0.114 0.000 1.292 261 F CB -2.251 36.807 39.000 0.097 0.000 1.482 261 F HN 0.528 nan 8.300 nan 0.000 0.400 262 R N 0.000 120.630 120.500 0.217 0.000 2.786 262 R HA 0.000 4.367 4.340 0.044 0.000 0.208 262 R CA 0.000 56.181 56.100 0.136 0.000 0.921 262 R CB 0.000 30.346 30.300 0.077 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535