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 3klc_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 0.000 176.066 176.094 -0.046 0.000 1.182 2 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 2 V CB 0.000 31.867 31.823 0.074 0.000 1.184 3 K N 4.007 124.385 120.400 -0.037 0.000 2.156 3 K HA 0.863 5.182 4.320 -0.003 0.000 0.254 3 K C -0.675 175.906 176.600 -0.033 0.000 0.950 3 K CA -0.594 55.660 56.287 -0.055 0.000 0.849 3 K CB 2.191 34.658 32.500 -0.055 0.000 1.100 3 K HN 0.761 nan 8.250 nan 0.000 0.434 4 V N -1.588 118.290 119.914 -0.060 0.000 2.960 4 V HA 0.967 5.085 4.120 -0.003 0.000 0.315 4 V C -0.934 175.118 176.094 -0.070 0.000 1.087 4 V CA -0.916 61.364 62.300 -0.034 0.000 0.982 4 V CB 1.667 33.468 31.823 -0.036 0.000 1.039 4 V HN 0.853 nan 8.190 nan 0.000 0.437 5 A N 2.080 124.862 122.820 -0.063 0.000 2.539 5 A HA 0.931 5.250 4.320 -0.003 0.000 0.296 5 A C -1.164 176.362 177.584 -0.096 0.000 1.073 5 A CA -0.762 51.173 52.037 -0.169 0.000 0.700 5 A CB 1.684 20.597 19.000 -0.145 0.000 1.296 5 A HN 1.677 nan 8.150 nan 0.000 0.405 6 Y N -0.924 119.386 120.300 0.016 0.000 2.534 6 Y HA 0.788 5.336 4.550 -0.003 0.000 0.329 6 Y C -0.455 175.446 175.900 0.003 0.000 1.154 6 Y CA -1.517 56.590 58.100 0.012 0.000 1.192 6 Y CB 1.221 39.689 38.460 0.013 0.000 1.275 6 Y HN 0.291 nan 8.280 nan 0.000 0.491 7 V N 2.651 122.704 119.914 0.232 0.000 2.350 7 V HA 0.262 4.380 4.120 -0.003 0.000 0.285 7 V C -0.640 175.557 176.094 0.172 0.000 1.014 7 V CA -0.622 61.770 62.300 0.154 0.000 0.831 7 V CB 1.129 32.981 31.823 0.048 0.000 1.000 7 V HN 0.871 nan 8.190 nan 0.000 0.433 8 Q N 6.432 126.349 119.800 0.194 0.000 2.290 8 Q HA 0.818 5.156 4.340 -0.003 0.000 0.259 8 Q C -0.650 175.393 176.000 0.071 0.000 0.941 8 Q CA -0.493 55.366 55.803 0.093 0.000 0.912 8 Q CB 1.448 30.227 28.738 0.068 0.000 1.244 8 Q HN 0.869 nan 8.270 nan 0.000 0.441 9 M N 1.410 121.040 119.600 0.049 0.000 2.683 9 M HA 0.549 5.028 4.480 -0.003 0.000 0.274 9 M C -1.505 174.819 176.300 0.041 0.000 1.272 9 M CA -1.135 54.200 55.300 0.059 0.000 0.833 9 M CB 1.764 34.415 32.600 0.086 0.000 1.708 9 M HN 0.363 nan 8.290 nan 0.000 0.463 10 N N 2.023 120.753 118.700 0.050 0.000 2.816 10 N HA 0.520 5.258 4.740 -0.003 0.000 0.236 10 N C -2.817 172.719 175.510 0.045 0.000 1.076 10 N CA -1.464 51.610 53.050 0.040 0.000 0.902 10 N CB 0.784 39.300 38.487 0.049 0.000 1.149 10 N HN 0.419 nan 8.380 nan 0.000 0.506 11 P HA 0.032 nan 4.420 nan 0.000 0.264 11 P C -0.584 176.729 177.300 0.021 0.000 1.193 11 P CA 0.154 63.274 63.100 0.034 0.000 0.763 11 P CB 0.464 32.176 31.700 0.020 0.000 0.810 12 Q N 2.953 122.758 119.800 0.007 0.000 2.296 12 Q HA 0.295 4.634 4.340 -0.003 0.000 0.257 12 Q C 0.346 176.350 176.000 0.006 0.000 0.942 12 Q CA -0.593 55.216 55.803 0.010 0.000 0.939 12 Q CB 1.240 29.975 28.738 -0.004 0.000 1.198 12 Q HN 0.546 nan 8.270 nan 0.000 0.429 13 I N 3.843 124.435 120.570 0.038 0.000 2.683 13 I HA -0.187 3.982 4.170 -0.003 0.000 0.286 13 I C 0.587 176.738 176.117 0.056 0.000 1.175 13 I CA 0.458 61.798 61.300 0.068 0.000 1.429 13 I CB 0.166 38.215 38.000 0.081 0.000 1.371 13 I HN 0.771 nan 8.210 nan 0.000 0.569 14 L N 5.685 126.952 121.223 0.074 0.000 4.496 14 L HA -0.202 4.136 4.340 -0.003 0.000 0.419 14 L C -0.347 176.488 176.870 -0.059 0.000 1.139 14 L CA 0.319 55.165 54.840 0.010 0.000 0.975 14 L CB -1.669 40.401 42.059 0.017 0.000 2.099 14 L HN 0.670 nan 8.230 nan 0.000 0.818 15 E N -0.698 119.447 120.200 -0.091 0.000 3.406 15 E HA 0.258 4.606 4.350 -0.003 0.000 0.210 15 E C -1.691 174.742 176.600 -0.278 0.000 1.167 15 E CA -1.474 54.839 56.400 -0.144 0.000 1.132 15 E CB 0.939 30.580 29.700 -0.097 0.000 1.309 15 E HN 0.126 nan 8.360 nan 0.000 0.424 16 P HA -0.162 nan 4.420 nan 0.000 0.216 16 P C 0.937 177.542 177.300 -1.159 0.000 1.153 16 P CA 1.143 63.755 63.100 -0.814 0.000 0.858 16 P CB 0.454 31.747 31.700 -0.678 0.000 0.789 17 D N -0.218 119.806 120.400 -0.627 0.000 2.144 17 D HA -0.131 4.508 4.640 -0.003 0.000 0.199 17 D C 1.741 177.892 176.300 -0.248 0.000 0.984 17 D CA 1.137 54.919 54.000 -0.363 0.000 0.834 17 D CB -0.350 40.386 40.800 -0.107 0.000 0.955 17 D HN 0.281 nan 8.370 nan 0.000 0.465 18 K N 0.492 120.767 120.400 -0.207 0.000 2.147 18 K HA -0.056 4.262 4.320 -0.003 0.000 0.205 18 K C 1.685 178.222 176.600 -0.104 0.000 1.049 18 K CA 0.704 56.924 56.287 -0.112 0.000 0.936 18 K CB 0.071 32.524 32.500 -0.079 0.000 0.722 18 K HN 0.062 nan 8.250 nan 0.000 0.446 19 N N -0.004 118.566 118.700 -0.216 0.000 2.333 19 N HA -0.079 4.660 4.740 -0.003 0.000 0.178 19 N C 1.640 177.197 175.510 0.078 0.000 1.018 19 N CA 0.984 53.991 53.050 -0.071 0.000 0.882 19 N CB -0.157 38.238 38.487 -0.154 0.000 0.984 19 N HN 0.176 nan 8.380 nan 0.000 0.434 20 Y N 2.149 122.320 120.300 -0.215 0.000 2.097 20 Y HA -0.097 4.452 4.550 -0.003 0.000 0.282 20 Y C 2.698 178.433 175.900 -0.275 0.000 1.152 20 Y CA 0.510 58.169 58.100 -0.735 0.000 1.136 20 Y CB -1.137 36.654 38.460 -1.115 0.000 0.975 20 Y HN 0.010 nan 8.280 nan 0.000 0.498 21 S N -0.019 115.723 115.700 0.069 0.000 2.370 21 S HA -0.226 4.242 4.470 -0.003 0.000 0.226 21 S C 1.998 176.689 174.600 0.152 0.000 1.033 21 S CA 1.641 59.922 58.200 0.135 0.000 1.011 21 S CB -0.325 62.925 63.200 0.084 0.000 0.852 21 S HN 0.270 nan 8.310 nan 0.000 0.457 22 K N 2.391 122.864 120.400 0.122 0.000 2.057 22 K HA 0.081 4.400 4.320 -0.003 0.000 0.207 22 K C 2.036 178.730 176.600 0.156 0.000 1.049 22 K CA 1.458 57.817 56.287 0.121 0.000 0.931 22 K CB -0.865 31.695 32.500 0.100 0.000 0.714 22 K HN 0.267 nan 8.250 nan 0.000 0.440 23 A N 0.576 123.532 122.820 0.227 0.000 1.898 23 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 23 A C 2.182 179.909 177.584 0.239 0.000 1.181 23 A CA 1.794 53.955 52.037 0.206 0.000 0.620 23 A CB -0.646 18.501 19.000 0.245 0.000 0.819 23 A HN 0.586 nan 8.150 nan 0.000 0.442 24 E N -0.038 120.402 120.200 0.400 0.000 2.051 24 E HA -0.243 4.105 4.350 -0.003 0.000 0.192 24 E C 2.081 178.760 176.600 0.132 0.000 0.991 24 E CA 1.500 58.066 56.400 0.278 0.000 0.799 24 E CB -0.148 29.779 29.700 0.379 0.000 0.748 24 E HN 0.589 nan 8.360 nan 0.000 0.449 25 K N 0.399 120.876 120.400 0.129 0.000 2.001 25 K HA -0.193 4.126 4.320 -0.003 0.000 0.214 25 K C 2.252 178.885 176.600 0.054 0.000 1.050 25 K CA 1.718 58.053 56.287 0.079 0.000 0.934 25 K CB -0.217 32.328 32.500 0.076 0.000 0.718 25 K HN 0.208 nan 8.250 nan 0.000 0.443 26 L N 0.665 121.924 121.223 0.059 0.000 2.141 26 L HA -0.139 4.200 4.340 -0.003 0.000 0.209 26 L C 2.391 179.270 176.870 0.014 0.000 1.094 26 L CA 0.732 55.594 54.840 0.037 0.000 0.763 26 L CB -0.241 41.845 42.059 0.046 0.000 0.908 26 L HN 0.254 nan 8.230 nan 0.000 0.437 27 I N -0.263 120.314 120.570 0.010 0.000 2.286 27 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 27 I C 2.469 178.572 176.117 -0.024 0.000 1.104 27 I CA 1.220 62.508 61.300 -0.020 0.000 1.397 27 I CB -0.182 37.791 38.000 -0.046 0.000 1.072 27 I HN 0.169 nan 8.210 nan 0.000 0.417 28 K N 0.711 121.103 120.400 -0.013 0.000 2.063 28 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 28 K C 1.971 178.562 176.600 -0.015 0.000 1.048 28 K CA 1.523 57.801 56.287 -0.016 0.000 0.928 28 K CB -0.155 32.342 32.500 -0.004 0.000 0.713 28 K HN 0.387 nan 8.250 nan 0.000 0.442 29 E N 0.514 120.710 120.200 -0.007 0.000 2.058 29 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 29 E C 2.164 178.749 176.600 -0.026 0.000 0.997 29 E CA 1.160 57.554 56.400 -0.011 0.000 0.801 29 E CB -0.192 29.506 29.700 -0.002 0.000 0.746 29 E HN 0.343 nan 8.360 nan 0.000 0.450 30 A N 1.222 124.023 122.820 -0.031 0.000 1.908 30 A HA -0.240 4.079 4.320 -0.003 0.000 0.218 30 A C 2.312 179.871 177.584 -0.042 0.000 1.181 30 A CA 2.024 54.032 52.037 -0.049 0.000 0.627 30 A CB -0.696 18.274 19.000 -0.050 0.000 0.818 30 A HN 0.248 nan 8.150 nan 0.000 0.445 31 S N -0.804 114.876 115.700 -0.034 0.000 2.368 31 S HA -0.176 4.292 4.470 -0.003 0.000 0.224 31 S C 2.117 176.697 174.600 -0.034 0.000 1.029 31 S CA 1.753 59.933 58.200 -0.033 0.000 0.988 31 S CB -0.325 62.853 63.200 -0.037 0.000 0.838 31 S HN 0.561 nan 8.310 nan 0.000 0.462 32 K N 0.322 120.704 120.400 -0.030 0.000 2.097 32 K HA -0.050 4.269 4.320 -0.003 0.000 0.206 32 K C 2.071 178.653 176.600 -0.030 0.000 1.049 32 K CA 1.327 57.597 56.287 -0.027 0.000 0.933 32 K CB -0.173 32.314 32.500 -0.021 0.000 0.717 32 K HN 0.501 nan 8.250 nan 0.000 0.442 33 Q N -1.101 118.678 119.800 -0.035 0.000 2.515 33 Q HA -0.009 4.330 4.340 -0.003 0.000 0.212 33 Q C 0.670 176.644 176.000 -0.043 0.000 0.970 33 Q CA 0.593 56.372 55.803 -0.040 0.000 0.941 33 Q CB 0.425 29.133 28.738 -0.050 0.000 0.998 33 Q HN 0.612 nan 8.270 nan 0.000 0.518 34 G N 0.049 108.824 108.800 -0.041 0.000 2.159 34 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.227 34 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.227 34 G C 0.202 175.078 174.900 -0.040 0.000 0.986 34 G CA -0.161 44.914 45.100 -0.041 0.000 0.651 34 G HN 0.513 nan 8.290 nan 0.000 0.523 35 A N 0.027 122.824 122.820 -0.038 0.000 2.546 35 A HA 0.522 4.841 4.320 -0.003 0.000 0.243 35 A C 1.335 178.924 177.584 0.008 0.000 1.063 35 A CA 1.210 53.233 52.037 -0.022 0.000 0.757 35 A CB 0.304 19.287 19.000 -0.029 0.000 0.991 35 A HN 0.387 nan 8.150 nan 0.000 0.503 36 Q N 0.504 120.330 119.800 0.043 0.000 2.373 36 Q HA 0.138 4.476 4.340 -0.003 0.000 0.210 36 Q C -0.310 175.849 176.000 0.264 0.000 0.913 36 Q CA 0.388 56.262 55.803 0.118 0.000 0.911 36 Q CB 0.300 29.059 28.738 0.036 0.000 1.040 36 Q HN 0.673 nan 8.270 nan 0.000 0.521 37 L N 0.737 122.072 121.223 0.186 0.000 2.341 37 L HA 0.458 4.796 4.340 -0.003 0.000 0.278 37 L C -1.274 175.652 176.870 0.092 0.000 1.005 37 L CA -0.697 54.248 54.840 0.175 0.000 0.818 37 L CB 1.988 44.118 42.059 0.118 0.000 1.259 37 L HN -0.306 nan 8.230 nan 0.000 0.418 38 V N 5.546 125.513 119.914 0.087 0.000 2.531 38 V HA 0.558 4.677 4.120 -0.003 0.000 0.301 38 V C -0.624 175.501 176.094 0.053 0.000 1.034 38 V CA -0.685 61.640 62.300 0.043 0.000 0.865 38 V CB 1.979 33.809 31.823 0.012 0.000 0.995 38 V HN 0.525 nan 8.190 nan 0.000 0.424 39 V N 6.122 126.078 119.914 0.071 0.000 2.459 39 V HA 0.577 4.695 4.120 -0.003 0.000 0.295 39 V C -0.333 175.808 176.094 0.078 0.000 1.029 39 V CA -0.553 61.802 62.300 0.091 0.000 0.874 39 V CB 1.635 33.538 31.823 0.134 0.000 0.985 39 V HN 0.598 nan 8.190 nan 0.000 0.438 40 L N 6.323 127.570 121.223 0.040 0.000 2.313 40 L HA 0.677 5.016 4.340 -0.003 0.000 0.268 40 L C -2.361 174.551 176.870 0.070 0.000 1.010 40 L CA -1.758 53.084 54.840 0.003 0.000 0.814 40 L CB 1.954 43.901 42.059 -0.188 0.000 1.304 40 L HN 0.417 nan 8.230 nan 0.000 0.441 41 P HA 0.065 nan 4.420 nan 0.000 0.273 41 P C -1.128 176.264 177.300 0.153 0.000 1.250 41 P CA -0.563 62.582 63.100 0.075 0.000 0.793 41 P CB 0.351 32.073 31.700 0.037 0.000 1.011 42 E N 1.675 121.934 120.200 0.098 0.000 2.452 42 E HA -0.046 4.302 4.350 -0.003 0.000 0.261 42 E C -0.163 176.539 176.600 0.169 0.000 0.987 42 E CA -0.126 56.364 56.400 0.150 0.000 0.926 42 E CB -0.471 29.312 29.700 0.138 0.000 0.934 42 E HN 0.320 nan 8.360 nan 0.000 0.452 43 L N 4.691 126.035 121.223 0.200 0.000 3.854 43 L HA -0.287 4.051 4.340 -0.003 0.000 0.460 43 L C 0.806 177.740 176.870 0.108 0.000 1.228 43 L CA 0.387 55.328 54.840 0.169 0.000 0.760 43 L CB -1.962 40.240 42.059 0.239 0.000 1.597 43 L HN 0.677 nan 8.230 nan 0.000 0.852 44 F N 0.067 120.077 119.950 0.101 0.000 2.293 44 F HA -0.102 4.424 4.527 -0.003 0.000 0.300 44 F C 1.940 177.777 175.800 0.061 0.000 1.086 44 F CA 1.373 59.415 58.000 0.071 0.000 1.375 44 F CB -0.216 38.843 39.000 0.099 0.000 1.045 44 F HN 0.402 nan 8.300 nan 0.000 0.516 45 D N -0.088 119.740 120.400 -0.955 0.000 2.301 45 D HA -0.060 4.578 4.640 -0.003 0.000 0.206 45 D C 1.763 177.842 176.300 -0.369 0.000 0.979 45 D CA 1.472 54.937 54.000 -0.893 0.000 0.874 45 D CB -1.123 39.162 40.800 -0.859 0.000 0.968 45 D HN 0.456 nan 8.370 nan 0.000 0.510 46 T N -3.727 110.743 114.554 -0.140 0.000 2.990 46 T HA 0.461 4.809 4.350 -0.003 0.000 0.249 46 T C 1.266 176.071 174.700 0.175 0.000 1.039 46 T CA 0.367 62.504 62.100 0.062 0.000 1.036 46 T CB 0.330 69.336 68.868 0.229 0.000 0.994 46 T HN 0.502 nan 8.240 nan 0.000 0.489 47 G N 0.762 109.624 108.800 0.103 0.000 2.725 47 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.220 47 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.220 47 G C -0.184 174.699 174.900 -0.029 0.000 1.357 47 G CA 0.099 45.232 45.100 0.055 0.000 0.866 47 G HN 0.449 nan 8.290 nan 0.000 0.548 48 Y N 0.390 120.475 120.300 -0.357 0.000 2.736 48 Y HA 0.389 4.938 4.550 -0.003 0.000 0.272 48 Y C 1.632 177.045 175.900 -0.811 0.000 1.118 48 Y CA 0.800 58.631 58.100 -0.449 0.000 1.248 48 Y CB 0.427 38.863 38.460 -0.039 0.000 1.437 48 Y HN 0.552 nan 8.280 nan 0.000 0.481 49 N N 1.750 120.309 118.700 -0.234 0.000 3.245 49 N HA 0.099 4.838 4.740 -0.003 0.000 0.296 49 N C -1.630 173.761 175.510 -0.199 0.000 1.254 49 N CA -0.152 52.860 53.050 -0.063 0.000 1.190 49 N CB -1.064 37.585 38.487 0.270 0.000 1.460 49 N HN 0.029 nan 8.380 nan 0.000 0.538 50 F N 0.130 120.024 119.950 -0.094 0.000 2.471 50 F HA 0.152 4.677 4.527 -0.003 0.000 0.353 50 F C 1.851 177.579 175.800 -0.120 0.000 1.113 50 F CA -0.569 57.240 58.000 -0.318 0.000 1.262 50 F CB 0.694 39.135 39.000 -0.931 0.000 1.146 50 F HN 0.253 nan 8.300 nan 0.000 0.578 51 E N 0.278 120.547 120.200 0.115 0.000 2.051 51 E HA -0.036 4.313 4.350 -0.003 0.000 0.189 51 E C 0.564 177.255 176.600 0.153 0.000 0.979 51 E CA 1.257 57.737 56.400 0.133 0.000 0.803 51 E CB 0.168 29.913 29.700 0.075 0.000 0.761 51 E HN 0.711 nan 8.360 nan 0.000 0.451 52 T N -3.478 111.095 114.554 0.032 0.000 2.906 52 T HA 0.386 4.735 4.350 -0.003 0.000 0.295 52 T C 0.549 175.152 174.700 -0.163 0.000 1.075 52 T CA -0.837 61.285 62.100 0.037 0.000 1.005 52 T CB 1.784 70.644 68.868 -0.015 0.000 1.136 52 T HN -0.020 nan 8.240 nan 0.000 0.498 53 R N 0.224 120.730 120.500 0.010 0.000 2.120 53 R HA -0.108 4.231 4.340 -0.003 0.000 0.234 53 R C 1.650 177.825 176.300 -0.208 0.000 1.123 53 R CA 1.749 57.780 56.100 -0.116 0.000 0.975 53 R CB -0.272 30.060 30.300 0.054 0.000 0.866 53 R HN 0.786 nan 8.270 nan 0.000 0.446 54 E N 0.613 120.734 120.200 -0.132 0.000 2.085 54 E HA -0.225 4.124 4.350 -0.003 0.000 0.194 54 E C 1.725 178.253 176.600 -0.120 0.000 0.994 54 E CA 2.026 58.376 56.400 -0.084 0.000 0.801 54 E CB -0.044 29.618 29.700 -0.063 0.000 0.743 54 E HN 0.583 nan 8.360 nan 0.000 0.453 55 E N 0.214 120.299 120.200 -0.191 0.000 2.110 55 E HA -0.161 4.188 4.350 -0.003 0.000 0.193 55 E C 2.182 178.579 176.600 -0.338 0.000 0.988 55 E CA 1.264 57.544 56.400 -0.201 0.000 0.804 55 E CB -0.284 29.336 29.700 -0.133 0.000 0.745 55 E HN 0.195 nan 8.360 nan 0.000 0.458 56 V N 0.394 119.922 119.914 -0.643 0.000 2.446 56 V HA -0.139 3.979 4.120 -0.003 0.000 0.244 56 V C 1.884 177.735 176.094 -0.405 0.000 1.039 56 V CA 1.097 62.897 62.300 -0.833 0.000 1.045 56 V CB -0.357 30.378 31.823 -1.812 0.000 0.681 56 V HN 0.261 nan 8.190 nan 0.000 0.459 57 F N 1.572 121.275 119.950 -0.411 0.000 2.202 57 F HA -0.140 4.386 4.527 -0.003 0.000 0.301 57 F C 2.220 177.915 175.800 -0.176 0.000 1.082 57 F CA 2.322 60.172 58.000 -0.250 0.000 1.313 57 F CB -0.113 38.765 39.000 -0.203 0.000 1.024 57 F HN 0.309 nan 8.300 nan 0.000 0.495 58 E N 0.074 120.190 120.200 -0.140 0.000 2.150 58 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 58 E C 2.212 178.686 176.600 -0.210 0.000 0.985 58 E CA 1.615 57.926 56.400 -0.148 0.000 0.814 58 E CB -0.190 29.464 29.700 -0.077 0.000 0.752 58 E HN 0.690 nan 8.360 nan 0.000 0.466 59 I N -2.421 118.021 120.570 -0.213 0.000 3.526 59 I HA 0.273 4.442 4.170 -0.003 0.000 0.294 59 I C 0.989 177.000 176.117 -0.176 0.000 1.229 59 I CA -0.345 60.851 61.300 -0.175 0.000 1.408 59 I CB 0.078 37.992 38.000 -0.144 0.000 1.127 59 I HN -0.231 nan 8.210 nan 0.000 0.439 60 A N 2.826 125.515 122.820 -0.219 0.000 2.584 60 A HA 0.074 4.393 4.320 -0.003 0.000 0.239 60 A C 0.050 177.547 177.584 -0.146 0.000 1.043 60 A CA 0.468 52.410 52.037 -0.159 0.000 0.756 60 A CB -0.041 18.859 19.000 -0.165 0.000 0.963 60 A HN 0.525 nan 8.150 nan 0.000 0.511 61 Q N 1.506 121.270 119.800 -0.060 0.000 2.245 61 Q HA 0.274 4.613 4.340 -0.003 0.000 0.256 61 Q C -0.261 175.723 176.000 -0.026 0.000 0.942 61 Q CA -0.583 55.196 55.803 -0.041 0.000 0.896 61 Q CB 1.571 30.315 28.738 0.010 0.000 1.272 61 Q HN 0.729 nan 8.270 nan 0.000 0.442 62 K N 1.436 121.810 120.400 -0.044 0.000 2.518 62 K HA 0.107 4.425 4.320 -0.003 0.000 0.276 62 K C -0.256 176.311 176.600 -0.055 0.000 0.974 62 K CA 0.477 56.742 56.287 -0.037 0.000 0.986 62 K CB 0.381 32.851 32.500 -0.051 0.000 0.901 62 K HN 0.455 nan 8.250 nan 0.000 0.497 63 I N 5.676 126.205 120.570 -0.068 0.000 2.433 63 I HA 0.219 4.387 4.170 -0.003 0.000 0.292 63 I C -1.540 174.408 176.117 -0.282 0.000 1.001 63 I CA -1.877 59.315 61.300 -0.179 0.000 1.119 63 I CB 2.107 40.057 38.000 -0.082 0.000 1.289 63 I HN 0.625 nan 8.210 nan 0.000 0.438 64 P HA 0.032 nan 4.420 nan 0.000 0.267 64 P C 0.533 177.630 177.300 -0.339 0.000 1.289 64 P CA 0.373 63.028 63.100 -0.742 0.000 0.866 64 P CB 0.352 31.297 31.700 -1.258 0.000 1.309 65 E N 0.299 120.373 120.200 -0.210 0.000 2.435 65 E HA 0.062 4.410 4.350 -0.003 0.000 0.195 65 E C 1.018 177.569 176.600 -0.082 0.000 1.029 65 E CA 0.133 56.461 56.400 -0.121 0.000 0.865 65 E CB -0.535 29.114 29.700 -0.085 0.000 0.833 65 E HN 0.053 nan 8.360 nan 0.000 0.510 66 G N 1.273 110.025 108.800 -0.081 0.000 2.562 66 G HA2 0.032 3.990 3.960 -0.003 0.000 0.275 66 G HA3 0.032 3.990 3.960 -0.003 0.000 0.275 66 G C 0.468 175.355 174.900 -0.022 0.000 1.196 66 G CA -0.466 44.609 45.100 -0.042 0.000 0.908 66 G HN 0.021 nan 8.290 nan 0.000 0.524 67 E N -0.415 119.790 120.200 0.008 0.000 2.204 67 E HA -0.116 4.232 4.350 -0.003 0.000 0.195 67 E C 2.496 179.061 176.600 -0.058 0.000 0.990 67 E CA 1.440 57.843 56.400 0.004 0.000 0.821 67 E CB -0.044 29.706 29.700 0.084 0.000 0.750 67 E HN 0.455 nan 8.360 nan 0.000 0.477 68 T N 0.579 115.167 114.554 0.057 0.000 2.770 68 T HA -0.096 4.253 4.350 -0.003 0.000 0.263 68 T C 2.062 176.867 174.700 0.175 0.000 1.039 68 T CA 1.562 63.743 62.100 0.135 0.000 1.142 68 T CB -0.294 68.716 68.868 0.236 0.000 0.868 68 T HN 0.152 nan 8.240 nan 0.000 0.435 69 T N 1.460 116.072 114.554 0.096 0.000 2.821 69 T HA -0.084 4.265 4.350 -0.003 0.000 0.267 69 T C 2.272 176.987 174.700 0.026 0.000 1.046 69 T CA 1.348 63.488 62.100 0.067 0.000 1.139 69 T CB -0.554 68.272 68.868 -0.069 0.000 0.871 69 T HN 0.325 nan 8.240 nan 0.000 0.454 70 T N 1.651 116.202 114.554 -0.006 0.000 2.737 70 T HA -0.023 4.326 4.350 -0.003 0.000 0.265 70 T C 1.553 176.237 174.700 -0.026 0.000 1.038 70 T CA 1.075 63.161 62.100 -0.023 0.000 1.144 70 T CB -0.424 68.428 68.868 -0.026 0.000 0.866 70 T HN 0.469 nan 8.240 nan 0.000 0.434 71 F N 1.590 121.420 119.950 -0.200 0.000 2.134 71 F HA -0.017 4.508 4.527 -0.003 0.000 0.299 71 F C 1.825 177.552 175.800 -0.122 0.000 1.097 71 F CA 1.223 59.080 58.000 -0.240 0.000 1.264 71 F CB -0.524 38.127 39.000 -0.582 0.000 1.001 71 F HN 0.068 nan 8.300 nan 0.000 0.479 72 L N -0.085 120.952 121.223 -0.309 0.000 2.046 72 L HA -0.242 4.096 4.340 -0.003 0.000 0.208 72 L C 2.626 179.331 176.870 -0.275 0.000 1.077 72 L CA 1.603 56.219 54.840 -0.374 0.000 0.747 72 L CB -0.691 41.359 42.059 -0.015 0.000 0.896 72 L HN 0.249 nan 8.230 nan 0.000 0.432 73 M N -0.506 119.008 119.600 -0.142 0.000 2.106 73 M HA -0.249 4.230 4.480 -0.003 0.000 0.259 73 M C 1.783 177.989 176.300 -0.156 0.000 1.068 73 M CA 1.613 56.849 55.300 -0.106 0.000 1.100 73 M CB -0.536 32.041 32.600 -0.038 0.000 1.351 73 M HN 0.221 nan 8.290 nan 0.000 0.404 74 D N -0.008 120.274 120.400 -0.197 0.000 2.097 74 D HA -0.109 4.529 4.640 -0.003 0.000 0.197 74 D C 2.132 178.299 176.300 -0.222 0.000 0.984 74 D CA 1.272 55.165 54.000 -0.177 0.000 0.826 74 D CB -0.386 40.325 40.800 -0.148 0.000 0.973 74 D HN 0.151 nan 8.370 nan 0.000 0.460 75 V N 1.613 121.306 119.914 -0.368 0.000 2.332 75 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 75 V C 2.554 178.509 176.094 -0.232 0.000 1.055 75 V CA 1.831 63.929 62.300 -0.338 0.000 1.038 75 V CB -0.914 30.601 31.823 -0.513 0.000 0.651 75 V HN 0.174 nan 8.190 nan 0.000 0.450 76 A N 0.035 122.716 122.820 -0.233 0.000 1.865 76 A HA -0.302 4.017 4.320 -0.003 0.000 0.217 76 A C 2.433 179.899 177.584 -0.196 0.000 1.191 76 A CA 2.333 54.246 52.037 -0.208 0.000 0.623 76 A CB -0.662 18.214 19.000 -0.206 0.000 0.826 76 A HN 0.470 nan 8.150 nan 0.000 0.444 77 R N -0.557 119.842 120.500 -0.169 0.000 2.080 77 R HA -0.192 4.147 4.340 -0.003 0.000 0.236 77 R C 1.428 177.661 176.300 -0.113 0.000 1.137 77 R CA 2.079 58.099 56.100 -0.133 0.000 0.943 77 R CB -0.393 29.844 30.300 -0.105 0.000 0.846 77 R HN 0.511 nan 8.270 nan 0.000 0.431 78 D N -1.024 119.310 120.400 -0.109 0.000 2.183 78 D HA -0.087 4.552 4.640 -0.003 0.000 0.203 78 D C 1.731 177.983 176.300 -0.079 0.000 0.969 78 D CA 1.790 55.740 54.000 -0.083 0.000 0.842 78 D CB -0.019 40.736 40.800 -0.075 0.000 0.957 78 D HN 0.464 nan 8.370 nan 0.000 0.484 79 T N -3.374 111.122 114.554 -0.096 0.000 3.037 79 T HA 0.314 4.662 4.350 -0.003 0.000 0.251 79 T C 1.522 176.169 174.700 -0.087 0.000 1.079 79 T CA 0.471 62.522 62.100 -0.082 0.000 1.067 79 T CB 0.416 69.236 68.868 -0.080 0.000 0.948 79 T HN 0.164 nan 8.240 nan 0.000 0.496 80 G N 1.415 110.146 108.800 -0.115 0.000 2.324 80 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.292 80 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.292 80 G C -0.034 174.790 174.900 -0.126 0.000 1.079 80 G CA 0.203 45.225 45.100 -0.130 0.000 1.026 80 G HN 1.587 nan 8.290 nan 0.000 0.506 81 V N -3.252 116.566 119.914 -0.160 0.000 3.102 81 V HA 0.894 5.013 4.120 -0.003 0.000 0.312 81 V C -0.252 175.732 176.094 -0.184 0.000 1.135 81 V CA -2.420 59.837 62.300 -0.071 0.000 1.022 81 V CB 1.582 33.399 31.823 -0.009 0.000 1.056 81 V HN 0.352 nan 8.190 nan 0.000 0.436 82 Y N 1.446 121.770 120.300 0.039 0.000 2.342 82 Y HA 0.781 5.329 4.550 -0.002 0.000 0.334 82 Y C 0.144 176.049 175.900 0.008 0.000 1.067 82 Y CA -0.545 57.579 58.100 0.039 0.000 1.128 82 Y CB 1.735 40.259 38.460 0.107 0.000 1.200 82 Y HN 0.522 nan 8.280 nan 0.000 0.464 83 I N 3.369 123.998 120.570 0.098 0.000 2.465 83 I HA 0.432 4.601 4.170 -0.003 0.000 0.291 83 I C -1.120 175.026 176.117 0.049 0.000 1.014 83 I CA -0.974 60.352 61.300 0.043 0.000 1.093 83 I CB 1.825 39.809 38.000 -0.028 0.000 1.267 83 I HN 0.226 nan 8.210 nan 0.000 0.431 84 V N 5.176 125.126 119.914 0.060 0.000 2.384 84 V HA 0.830 4.948 4.120 -0.003 0.000 0.287 84 V C -0.072 176.076 176.094 0.090 0.000 1.020 84 V CA -0.385 61.962 62.300 0.078 0.000 0.850 84 V CB 1.363 33.249 31.823 0.104 0.000 0.987 84 V HN 0.841 nan 8.190 nan 0.000 0.436 85 A N 3.542 126.443 122.820 0.135 0.000 2.455 85 A HA 0.833 5.151 4.320 -0.003 0.000 0.300 85 A C 0.050 177.832 177.584 0.330 0.000 1.040 85 A CA -0.210 51.934 52.037 0.178 0.000 0.697 85 A CB 1.639 20.681 19.000 0.071 0.000 1.265 85 A HN 1.029 nan 8.150 nan 0.000 0.407 86 G N 0.493 109.516 108.800 0.372 0.000 2.380 86 G HA2 0.526 4.484 3.960 -0.003 0.000 0.262 86 G HA3 0.526 4.484 3.960 -0.003 0.000 0.262 86 G C -0.113 175.016 174.900 0.382 0.000 1.243 86 G CA 0.524 45.826 45.100 0.336 0.000 0.865 86 G HN 1.110 nan 8.290 nan 0.000 0.513 87 T N -0.107 114.599 114.554 0.254 0.000 2.923 87 T HA 0.608 4.957 4.350 -0.003 0.000 0.311 87 T C -0.216 174.571 174.700 0.144 0.000 1.183 87 T CA -0.039 62.159 62.100 0.163 0.000 1.020 87 T CB 1.370 70.353 68.868 0.192 0.000 1.165 87 T HN 1.104 nan 8.240 nan 0.000 0.482 88 A N 2.986 125.893 122.820 0.146 0.000 2.404 88 A HA 0.517 4.835 4.320 -0.003 0.000 0.273 88 A C 0.202 177.896 177.584 0.183 0.000 1.144 88 A CA -0.354 51.826 52.037 0.239 0.000 0.806 88 A CB 0.013 19.197 19.000 0.307 0.000 1.080 88 A HN 0.811 nan 8.150 nan 0.000 0.509 89 E N 2.871 123.210 120.200 0.231 0.000 2.109 89 E HA 0.238 4.586 4.350 -0.003 0.000 0.278 89 E C -0.395 176.319 176.600 0.189 0.000 0.954 89 E CA -0.495 56.022 56.400 0.195 0.000 0.779 89 E CB 0.565 30.402 29.700 0.229 0.000 1.093 89 E HN 0.595 nan 8.360 nan 0.000 0.401 90 K N 3.625 124.068 120.400 0.070 0.000 2.276 90 K HA 0.071 4.390 4.320 -0.003 0.000 0.283 90 K C -1.036 175.616 176.600 0.086 0.000 1.044 90 K CA -0.217 56.081 56.287 0.018 0.000 0.944 90 K CB 0.697 33.093 32.500 -0.175 0.000 1.012 90 K HN 0.339 nan 8.250 nan 0.000 0.472 91 D N 3.672 124.159 120.400 0.144 0.000 2.330 91 D HA 0.286 4.925 4.640 -0.003 0.000 0.249 91 D C 0.378 176.765 176.300 0.144 0.000 1.306 91 D CA 0.710 54.808 54.000 0.163 0.000 0.956 91 D CB 0.667 41.646 40.800 0.299 0.000 1.261 91 D HN 0.780 nan 8.370 nan 0.000 0.544 92 G N 4.040 112.904 108.800 0.106 0.000 2.596 92 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.304 92 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.304 92 G C 0.683 175.705 174.900 0.203 0.000 1.189 92 G CA 0.496 45.665 45.100 0.115 0.000 0.986 92 G HN 0.503 nan 8.290 nan 0.000 0.548 93 D N 0.499 121.001 120.400 0.169 0.000 2.349 93 D HA 0.337 4.976 4.640 -0.003 0.000 0.214 93 D C 1.040 177.399 176.300 0.099 0.000 1.063 93 D CA 0.521 54.617 54.000 0.161 0.000 0.847 93 D CB 0.558 41.348 40.800 -0.017 0.000 0.933 93 D HN 0.328 nan 8.370 nan 0.000 0.513 94 V N 1.113 121.094 119.914 0.112 0.000 2.713 94 V HA 0.388 4.507 4.120 -0.003 0.000 0.307 94 V C 0.249 176.345 176.094 0.002 0.000 1.052 94 V CA -0.731 61.539 62.300 -0.050 0.000 0.967 94 V CB 2.487 34.215 31.823 -0.158 0.000 1.019 94 V HN -0.084 nan 8.190 nan 0.000 0.459 95 L N 2.980 124.139 121.223 -0.106 0.000 2.365 95 L HA 0.586 4.925 4.340 -0.003 0.000 0.273 95 L C -1.426 175.442 176.870 -0.004 0.000 1.000 95 L CA -0.543 54.334 54.840 0.061 0.000 0.819 95 L CB 1.895 44.032 42.059 0.130 0.000 1.284 95 L HN 0.557 nan 8.230 nan 0.000 0.418 96 Y N 1.025 121.540 120.300 0.358 0.000 2.509 96 Y HA 0.304 4.853 4.550 -0.003 0.000 0.341 96 Y C 0.329 176.271 175.900 0.070 0.000 1.038 96 Y CA -0.878 57.366 58.100 0.240 0.000 1.089 96 Y CB 1.544 40.051 38.460 0.080 0.000 1.241 96 Y HN 0.429 nan 8.280 nan 0.000 0.468 97 N N 1.660 120.263 118.700 -0.162 0.000 2.469 97 N HA 0.230 4.968 4.740 -0.003 0.000 0.239 97 N C -1.234 174.211 175.510 -0.109 0.000 1.053 97 N CA 0.232 52.966 53.050 -0.527 0.000 0.937 97 N CB 0.415 38.414 38.487 -0.812 0.000 1.163 97 N HN 0.608 nan 8.380 nan 0.000 0.509 98 S N 0.914 116.620 115.700 0.009 0.000 2.726 98 S HA 0.884 5.353 4.470 -0.003 0.000 0.308 98 S C -0.750 173.956 174.600 0.177 0.000 1.115 98 S CA -0.755 57.489 58.200 0.072 0.000 0.965 98 S CB 1.653 64.914 63.200 0.103 0.000 1.145 98 S HN 0.652 nan 8.310 nan 0.000 0.532 99 A N 1.136 124.101 122.820 0.243 0.000 2.356 99 A HA 0.733 5.051 4.320 -0.003 0.000 0.310 99 A C -0.706 177.027 177.584 0.250 0.000 1.075 99 A CA -0.692 51.520 52.037 0.291 0.000 0.746 99 A CB 0.727 19.956 19.000 0.381 0.000 1.221 99 A HN 0.632 nan 8.150 nan 0.000 0.443 100 V N 0.825 120.881 119.914 0.236 0.000 2.617 100 V HA 0.713 4.831 4.120 -0.003 0.000 0.298 100 V C -0.117 176.023 176.094 0.076 0.000 1.048 100 V CA -0.744 61.688 62.300 0.221 0.000 0.964 100 V CB 1.304 33.306 31.823 0.298 0.000 1.004 100 V HN 0.588 nan 8.190 nan 0.000 0.466 101 V N 4.359 124.204 119.914 -0.114 0.000 2.443 101 V HA 0.676 4.794 4.120 -0.003 0.000 0.293 101 V C -0.197 175.760 176.094 -0.227 0.000 1.021 101 V CA -0.422 61.724 62.300 -0.257 0.000 0.848 101 V CB 1.530 32.947 31.823 -0.677 0.000 0.998 101 V HN 0.946 nan 8.190 nan 0.000 0.424 102 V N 2.039 121.915 119.914 -0.063 0.000 2.962 102 V HA 1.119 5.238 4.120 -0.003 0.000 0.313 102 V C 0.048 176.113 176.094 -0.048 0.000 1.099 102 V CA -0.095 62.187 62.300 -0.030 0.000 0.971 102 V CB 1.840 33.682 31.823 0.032 0.000 1.028 102 V HN 0.933 nan 8.190 nan 0.000 0.430 103 G N 1.560 110.289 108.800 -0.119 0.000 3.015 103 G HA2 0.722 4.680 3.960 -0.003 0.000 0.281 103 G HA3 0.722 4.680 3.960 -0.003 0.000 0.281 103 G C -2.549 172.115 174.900 -0.394 0.000 1.386 103 G CA -1.383 43.452 45.100 -0.441 0.000 0.959 103 G HN 0.524 nan 8.290 nan 0.000 0.522 104 P HA -0.012 nan 4.420 nan 0.000 0.223 104 P C 1.482 178.682 177.300 -0.167 0.000 1.144 104 P CA 0.837 63.757 63.100 -0.301 0.000 0.783 104 P CB 0.252 31.776 31.700 -0.294 0.000 0.771 105 R N -1.660 118.762 120.500 -0.130 0.000 2.290 105 R HA 0.395 4.733 4.340 -0.003 0.000 0.197 105 R C 1.143 177.429 176.300 -0.024 0.000 0.913 105 R CA 0.667 56.736 56.100 -0.053 0.000 1.040 105 R CB 0.374 30.666 30.300 -0.013 0.000 0.992 105 R HN 0.223 nan 8.270 nan 0.000 0.500 106 G N 0.771 109.553 108.800 -0.029 0.000 2.334 106 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.249 106 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.249 106 G C -1.748 173.193 174.900 0.069 0.000 1.327 106 G CA -0.913 44.204 45.100 0.028 0.000 0.979 106 G HN 0.059 nan 8.290 nan 0.000 0.471 107 F N 1.502 121.435 119.950 -0.028 0.000 2.438 107 F HA 0.670 5.195 4.527 -0.003 0.000 0.356 107 F C 1.259 177.046 175.800 -0.021 0.000 1.099 107 F CA -0.612 57.370 58.000 -0.029 0.000 1.185 107 F CB 0.577 39.567 39.000 -0.018 0.000 1.115 107 F HN 0.352 nan 8.300 nan 0.000 0.526 108 I N 3.702 123.829 120.570 -0.737 0.000 2.556 108 I HA 0.342 4.510 4.170 -0.003 0.000 0.251 108 I C 1.257 176.771 176.117 -1.006 0.000 1.105 108 I CA 0.793 61.708 61.300 -0.642 0.000 1.436 108 I CB -0.364 37.417 38.000 -0.365 0.000 1.139 108 I HN 0.760 nan 8.210 nan 0.000 0.438 109 G N 0.716 108.574 108.800 -1.570 0.000 2.322 109 G HA2 0.391 4.349 3.960 -0.003 0.000 0.295 109 G HA3 0.391 4.349 3.960 -0.003 0.000 0.295 109 G C -1.861 172.696 174.900 -0.573 0.000 1.369 109 G CA -0.715 43.779 45.100 -1.010 0.000 0.821 109 G HN 0.127 nan 8.290 nan 0.000 0.536 110 K N -1.431 118.967 120.400 -0.003 0.000 2.532 110 K HA 0.741 5.060 4.320 -0.003 0.000 0.265 110 K C -2.088 174.752 176.600 0.400 0.000 0.948 110 K CA -1.114 55.302 56.287 0.215 0.000 0.842 110 K CB 2.765 35.445 32.500 0.300 0.000 1.392 110 K HN 0.863 nan 8.250 nan 0.000 0.436 111 Y N 1.026 121.467 120.300 0.234 0.000 2.462 111 Y HA 0.518 5.067 4.550 -0.003 0.000 0.346 111 Y C -1.403 174.562 175.900 0.108 0.000 0.976 111 Y CA -0.916 57.309 58.100 0.208 0.000 1.044 111 Y CB 2.288 40.918 38.460 0.283 0.000 1.230 111 Y HN 0.683 nan 8.280 nan 0.000 0.455 112 R N 4.440 124.368 120.500 -0.953 0.000 2.393 112 R HA 0.292 4.630 4.340 -0.003 0.000 0.315 112 R C -0.936 174.725 176.300 -1.065 0.000 0.952 112 R CA -1.088 54.563 56.100 -0.749 0.000 0.842 112 R CB 1.485 31.459 30.300 -0.543 0.000 1.163 112 R HN 0.638 nan 8.270 nan 0.000 0.450 113 K N 4.189 124.261 120.400 -0.546 0.000 2.405 113 K HA -0.067 4.251 4.320 -0.003 0.000 0.276 113 K C 0.954 177.482 176.600 -0.121 0.000 1.099 113 K CA 0.013 56.209 56.287 -0.151 0.000 1.120 113 K CB 0.408 32.974 32.500 0.111 0.000 0.877 113 K HN 0.528 nan 8.250 nan 0.000 0.472 114 I N 3.323 123.828 120.570 -0.107 0.000 2.252 114 I HA -0.170 3.998 4.170 -0.003 0.000 0.245 114 I C 0.447 176.399 176.117 -0.275 0.000 1.102 114 I CA 1.222 62.331 61.300 -0.317 0.000 1.385 114 I CB -0.760 36.846 38.000 -0.656 0.000 1.064 114 I HN 0.616 nan 8.210 nan 0.000 0.414 115 H N 1.197 120.350 119.070 0.138 0.000 2.673 115 H HA 0.459 5.014 4.556 -0.003 0.000 0.293 115 H C -0.180 175.426 175.328 0.464 0.000 1.065 115 H CA -0.452 55.698 56.048 0.169 0.000 1.236 115 H CB 0.677 30.425 29.762 -0.023 0.000 1.389 115 H HN 0.001 nan 8.280 nan 0.000 0.481 116 L N 3.027 124.514 121.223 0.440 0.000 2.397 116 L HA 0.201 4.539 4.340 -0.003 0.000 0.271 116 L C -0.178 176.958 176.870 0.442 0.000 1.148 116 L CA -0.294 54.788 54.840 0.405 0.000 0.825 116 L CB 0.632 42.834 42.059 0.239 0.000 1.117 116 L HN 0.499 nan 8.230 nan 0.000 0.456 117 F N 2.891 122.952 119.950 0.185 0.000 2.427 117 F HA 0.314 4.839 4.527 -0.003 0.000 0.346 117 F C 0.478 176.306 175.800 0.048 0.000 1.120 117 F CA -0.049 57.898 58.000 -0.088 0.000 1.033 117 F CB 0.545 39.436 39.000 -0.181 0.000 1.126 117 F HN 0.453 nan 8.300 nan 0.000 0.462 118 Y N 3.595 123.349 120.300 -0.910 0.000 2.864 118 Y HA -0.471 4.077 4.550 -0.003 0.000 0.468 118 Y C 1.746 177.318 175.900 -0.547 0.000 1.175 118 Y CA 1.784 59.407 58.100 -0.794 0.000 2.601 118 Y CB -0.644 37.241 38.460 -0.958 0.000 1.207 118 Y HN 0.686 nan 8.280 nan 0.000 0.627 119 R N 0.911 120.974 120.500 -0.729 0.000 2.285 119 R HA -0.096 4.242 4.340 -0.003 0.000 0.213 119 R C 1.812 177.715 176.300 -0.662 0.000 1.068 119 R CA 1.141 56.712 56.100 -0.882 0.000 1.004 119 R CB -0.301 29.772 30.300 -0.378 0.000 0.873 119 R HN 0.620 nan 8.270 nan 0.000 0.467 120 E N 0.566 120.665 120.200 -0.168 0.000 2.209 120 E HA -0.216 4.132 4.350 -0.003 0.000 0.196 120 E C 1.407 178.013 176.600 0.010 0.000 0.993 120 E CA 1.111 57.630 56.400 0.199 0.000 0.819 120 E CB 0.075 30.024 29.700 0.416 0.000 0.745 120 E HN 0.288 nan 8.360 nan 0.000 0.477 121 K N -0.127 120.109 120.400 -0.274 0.000 2.283 121 K HA -0.085 4.234 4.320 -0.003 0.000 0.202 121 K C 1.431 177.848 176.600 -0.305 0.000 1.048 121 K CA 0.729 56.859 56.287 -0.262 0.000 0.948 121 K CB 0.014 32.312 32.500 -0.335 0.000 0.742 121 K HN 0.088 nan 8.250 nan 0.000 0.458 122 F N -0.613 118.994 119.950 -0.572 0.000 2.456 122 F HA -0.010 4.516 4.527 -0.002 0.000 0.298 122 F C 1.382 176.810 175.800 -0.621 0.000 1.104 122 F CA 0.667 58.252 58.000 -0.693 0.000 1.435 122 F CB -0.214 38.215 39.000 -0.952 0.000 1.078 122 F HN -0.057 nan 8.300 nan 0.000 0.546 123 F N -2.670 117.244 119.950 -0.060 0.000 2.592 123 F HA 0.273 4.798 4.527 -0.003 0.000 0.280 123 F C 0.396 175.903 175.800 -0.488 0.000 1.083 123 F CA -0.899 56.869 58.000 -0.387 0.000 1.365 123 F CB -0.723 37.845 39.000 -0.719 0.000 1.100 123 F HN -0.373 nan 8.300 nan 0.000 0.633 124 F N 0.826 120.867 119.950 0.152 0.000 2.470 124 F HA 0.438 4.963 4.527 -0.003 0.000 0.329 124 F C 0.617 176.398 175.800 -0.031 0.000 1.072 124 F CA -1.488 56.551 58.000 0.064 0.000 0.989 124 F CB 0.652 39.735 39.000 0.139 0.000 1.193 124 F HN -0.297 nan 8.300 nan 0.000 0.481 125 E N 2.418 122.651 120.200 0.055 0.000 2.331 125 E HA 0.232 4.580 4.350 -0.003 0.000 0.272 125 E C -2.360 174.343 176.600 0.172 0.000 1.036 125 E CA -1.711 54.688 56.400 -0.001 0.000 0.864 125 E CB 0.851 30.410 29.700 -0.235 0.000 1.035 125 E HN 0.171 nan 8.360 nan 0.000 0.408 126 P HA -0.018 nan 4.420 nan 0.000 0.266 126 P C -0.011 177.381 177.300 0.152 0.000 1.195 126 P CA 0.119 63.287 63.100 0.114 0.000 0.768 126 P CB 0.453 32.178 31.700 0.043 0.000 0.838 127 G N 1.819 110.631 108.800 0.020 0.000 2.594 127 G HA2 0.258 4.216 3.960 -0.003 0.000 0.243 127 G HA3 0.258 4.216 3.960 -0.003 0.000 0.243 127 G C 0.006 174.805 174.900 -0.169 0.000 1.229 127 G CA -0.351 44.673 45.100 -0.125 0.000 0.843 127 G HN 0.587 nan 8.290 nan 0.000 0.578 128 D N -0.180 120.073 120.400 -0.244 0.000 2.562 128 D HA -0.001 4.638 4.640 -0.003 0.000 0.246 128 D C 1.245 177.439 176.300 -0.175 0.000 1.347 128 D CA -0.160 53.739 54.000 -0.168 0.000 0.800 128 D CB -0.271 40.479 40.800 -0.083 0.000 1.111 128 D HN 0.347 nan 8.370 nan 0.000 0.508 129 L N 0.079 121.175 121.223 -0.212 0.000 2.693 129 L HA 0.473 4.812 4.340 -0.003 0.000 0.235 129 L C 1.239 178.056 176.870 -0.089 0.000 1.127 129 L CA 0.170 54.936 54.840 -0.124 0.000 0.914 129 L CB 0.017 42.022 42.059 -0.090 0.000 1.193 129 L HN 0.260 nan 8.230 nan 0.000 0.502 130 G N 0.922 109.623 108.800 -0.165 0.000 2.645 130 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.239 130 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.239 130 G C -0.549 174.267 174.900 -0.140 0.000 1.331 130 G CA -0.538 44.441 45.100 -0.201 0.000 0.890 130 G HN 0.057 nan 8.290 nan 0.000 0.572 131 F N 1.601 121.603 119.950 0.087 0.000 2.391 131 F HA 0.596 5.121 4.527 -0.002 0.000 0.359 131 F C 1.307 177.056 175.800 -0.084 0.000 1.122 131 F CA -0.500 57.509 58.000 0.015 0.000 1.120 131 F CB 1.325 40.297 39.000 -0.047 0.000 1.142 131 F HN 0.352 nan 8.300 nan 0.000 0.483 132 R N 2.055 122.553 120.500 -0.004 0.000 2.668 132 R HA 0.790 5.129 4.340 -0.003 0.000 0.279 132 R C -1.367 174.636 176.300 -0.494 0.000 0.976 132 R CA -1.163 54.746 56.100 -0.319 0.000 0.978 132 R CB 2.323 32.297 30.300 -0.544 0.000 1.133 132 R HN 0.324 nan 8.270 nan 0.000 0.484 133 V N 3.113 122.703 119.914 -0.540 0.000 2.487 133 V HA 0.409 4.528 4.120 -0.003 0.000 0.298 133 V C -1.089 174.704 176.094 -0.502 0.000 1.028 133 V CA -0.656 61.414 62.300 -0.383 0.000 0.860 133 V CB 1.302 33.024 31.823 -0.169 0.000 0.991 133 V HN 0.505 nan 8.190 nan 0.000 0.427 134 F N 2.546 122.472 119.950 -0.039 0.000 2.420 134 F HA 0.460 4.986 4.527 -0.002 0.000 0.342 134 F C 0.326 176.063 175.800 -0.105 0.000 1.113 134 F CA -0.800 57.163 58.000 -0.062 0.000 1.059 134 F CB 1.268 40.232 39.000 -0.060 0.000 1.128 134 F HN 0.400 nan 8.300 nan 0.000 0.475 135 D N 4.137 124.569 120.400 0.053 0.000 2.396 135 D HA 0.245 4.884 4.640 -0.003 0.000 0.225 135 D C 0.361 176.617 176.300 -0.072 0.000 1.121 135 D CA -0.114 53.859 54.000 -0.045 0.000 0.853 135 D CB 0.836 41.620 40.800 -0.027 0.000 1.043 135 D HN 0.540 nan 8.370 nan 0.000 0.500 136 L N 2.980 124.061 121.223 -0.236 0.000 2.612 136 L HA 0.277 4.615 4.340 -0.003 0.000 0.230 136 L C 1.877 178.655 176.870 -0.154 0.000 1.140 136 L CA 0.228 54.880 54.840 -0.313 0.000 0.896 136 L CB -0.281 41.262 42.059 -0.860 0.000 1.065 136 L HN 0.714 nan 8.230 nan 0.000 0.447 137 G N 1.672 110.411 108.800 -0.102 0.000 2.812 137 G HA2 -0.423 3.535 3.960 -0.003 0.000 0.219 137 G HA3 -0.423 3.535 3.960 -0.003 0.000 0.219 137 G C 0.696 175.622 174.900 0.044 0.000 1.275 137 G CA 0.614 45.729 45.100 0.024 0.000 0.769 137 G HN 0.417 nan 8.290 nan 0.000 0.527 138 F N 1.690 121.586 119.950 -0.090 0.000 2.789 138 F HA 0.725 5.250 4.527 -0.003 0.000 0.300 138 F C 0.718 176.464 175.800 -0.091 0.000 1.132 138 F CA 0.543 58.492 58.000 -0.086 0.000 1.404 138 F CB 0.066 39.008 39.000 -0.098 0.000 1.114 138 F HN 0.658 nan 8.300 nan 0.000 0.584 139 M N -0.761 118.475 119.600 -0.606 0.000 2.918 139 M HA 0.432 4.910 4.480 -0.003 0.000 0.272 139 M C -2.064 173.997 176.300 -0.399 0.000 1.082 139 M CA -0.934 54.100 55.300 -0.442 0.000 0.799 139 M CB 1.775 34.086 32.600 -0.482 0.000 1.659 139 M HN -0.168 nan 8.290 nan 0.000 0.533 140 K N 1.533 121.802 120.400 -0.219 0.000 2.274 140 K HA 0.729 5.047 4.320 -0.003 0.000 0.262 140 K C -1.457 175.080 176.600 -0.105 0.000 0.961 140 K CA -0.848 55.353 56.287 -0.142 0.000 0.833 140 K CB 2.627 35.078 32.500 -0.081 0.000 1.102 140 K HN 0.496 nan 8.250 nan 0.000 0.436 141 V N 2.513 122.391 119.914 -0.060 0.000 2.357 141 V HA 0.378 4.497 4.120 -0.003 0.000 0.284 141 V C 0.433 176.576 176.094 0.081 0.000 1.018 141 V CA -0.872 61.434 62.300 0.011 0.000 0.841 141 V CB 1.448 33.289 31.823 0.031 0.000 0.991 141 V HN 0.925 nan 8.190 nan 0.000 0.437 142 G N 3.513 112.339 108.800 0.043 0.000 2.448 142 G HA2 0.602 4.561 3.960 -0.003 0.000 0.285 142 G HA3 0.602 4.561 3.960 -0.003 0.000 0.285 142 G C -0.894 174.052 174.900 0.075 0.000 1.176 142 G CA -0.373 44.738 45.100 0.019 0.000 0.852 142 G HN 0.584 nan 8.290 nan 0.000 0.530 143 V N 2.438 122.380 119.914 0.047 0.000 2.638 143 V HA 0.698 4.816 4.120 -0.003 0.000 0.306 143 V C 0.173 176.109 176.094 -0.263 0.000 1.052 143 V CA -0.610 61.709 62.300 0.032 0.000 0.885 143 V CB 1.256 33.216 31.823 0.228 0.000 0.999 143 V HN 1.015 nan 8.190 nan 0.000 0.424 144 M N 4.119 123.665 119.600 -0.090 0.000 2.664 144 M HA 0.830 5.309 4.480 -0.003 0.000 0.279 144 M C -1.788 174.759 176.300 0.412 0.000 1.275 144 M CA -0.663 54.608 55.300 -0.049 0.000 0.829 144 M CB 2.695 35.334 32.600 0.066 0.000 1.727 144 M HN 0.394 nan 8.290 nan 0.000 0.459 148 D N 1.845 122.530 120.400 0.474 0.000 2.239 148 D HA -0.220 4.418 4.640 -0.003 0.000 0.202 148 D C 2.261 178.655 176.300 0.158 0.000 0.993 148 D CA 1.972 56.240 54.000 0.447 0.000 0.874 148 D CB -0.588 40.577 40.800 0.609 0.000 0.922 148 D HN 0.695 nan 8.370 nan 0.000 0.464 149 W N 0.023 121.400 121.300 0.129 0.000 2.425 149 W HA -0.142 4.516 4.660 -0.003 0.000 0.277 149 W C 1.718 178.178 176.519 -0.099 0.000 1.231 149 W CA -0.077 57.229 57.345 -0.065 0.000 1.248 149 W CB -1.329 28.127 29.460 -0.008 0.000 1.117 149 W HN -0.110 nan 8.180 nan 0.000 0.568 150 F N 1.554 120.669 119.950 -1.392 0.000 2.216 150 F HA 0.043 4.568 4.527 -0.002 0.000 0.300 150 F C 0.545 175.607 175.800 -1.231 0.000 1.085 150 F CA 0.699 57.593 58.000 -1.843 0.000 1.326 150 F CB -0.561 37.187 39.000 -2.087 0.000 1.027 150 F HN -0.353 nan 8.300 nan 0.000 0.497 151 F N 2.324 121.889 119.950 -0.642 0.000 2.421 151 F HA 0.275 4.800 4.527 -0.003 0.000 0.358 151 F C -1.300 174.287 175.800 -0.356 0.000 1.115 151 F CA -2.564 55.137 58.000 -0.498 0.000 1.160 151 F CB 0.095 38.724 39.000 -0.619 0.000 1.123 151 F HN -0.167 nan 8.300 nan 0.000 0.508 152 P HA -0.158 nan 4.420 nan 0.000 0.225 152 P C 0.767 178.008 177.300 -0.099 0.000 1.148 152 P CA 1.229 64.248 63.100 -0.135 0.000 0.779 152 P CB 0.272 31.895 31.700 -0.128 0.000 0.780 153 E N -0.041 120.121 120.200 -0.062 0.000 2.153 153 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 153 E C 2.225 178.703 176.600 -0.204 0.000 0.988 153 E CA 1.233 57.594 56.400 -0.066 0.000 0.811 153 E CB -0.674 29.012 29.700 -0.025 0.000 0.746 153 E HN 0.231 nan 8.360 nan 0.000 0.466 154 S N 0.769 116.293 115.700 -0.293 0.000 2.354 154 S HA -0.241 4.227 4.470 -0.003 0.000 0.219 154 S C 2.182 176.348 174.600 -0.723 0.000 1.035 154 S CA 1.246 58.913 58.200 -0.888 0.000 1.037 154 S CB -0.594 62.302 63.200 -0.507 0.000 0.956 154 S HN 0.446 nan 8.310 nan 0.000 0.428 155 A N 1.752 124.351 122.820 -0.369 0.000 1.933 155 A HA -0.143 4.176 4.320 -0.003 0.000 0.218 155 A C 2.068 179.544 177.584 -0.180 0.000 1.175 155 A CA 2.019 53.911 52.037 -0.243 0.000 0.628 155 A CB -0.598 18.315 19.000 -0.145 0.000 0.814 155 A HN 0.367 nan 8.150 nan 0.000 0.444 156 R N -0.171 120.236 120.500 -0.155 0.000 2.083 156 R HA -0.104 4.234 4.340 -0.003 0.000 0.237 156 R C 2.110 178.336 176.300 -0.123 0.000 1.137 156 R CA 2.655 58.698 56.100 -0.095 0.000 0.951 156 R CB -1.425 28.833 30.300 -0.071 0.000 0.851 156 R HN 0.426 nan 8.270 nan 0.000 0.434 157 T N 1.292 115.747 114.554 -0.166 0.000 2.635 157 T HA -0.141 4.207 4.350 -0.003 0.000 0.267 157 T C 1.764 176.407 174.700 -0.095 0.000 1.040 157 T CA 1.799 63.831 62.100 -0.113 0.000 1.156 157 T CB -0.276 68.561 68.868 -0.052 0.000 0.863 157 T HN 0.162 nan 8.240 nan 0.000 0.430 158 L N 0.579 121.712 121.223 -0.150 0.000 2.046 158 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 158 L C 3.045 179.900 176.870 -0.025 0.000 1.077 158 L CA 1.242 56.029 54.840 -0.087 0.000 0.747 158 L CB -0.675 41.306 42.059 -0.129 0.000 0.896 158 L HN 0.255 nan 8.230 nan 0.000 0.432 159 A N 0.007 122.831 122.820 0.006 0.000 1.898 159 A HA -0.143 4.176 4.320 -0.003 0.000 0.216 159 A C 2.239 179.965 177.584 0.236 0.000 1.181 159 A CA 1.281 53.408 52.037 0.149 0.000 0.620 159 A CB -0.667 18.471 19.000 0.230 0.000 0.819 159 A HN 0.350 nan 8.150 nan 0.000 0.442 160 L N -0.899 120.313 121.223 -0.020 0.000 2.191 160 L HA -0.127 4.211 4.340 -0.003 0.000 0.212 160 L C 2.063 178.901 176.870 -0.052 0.000 1.103 160 L CA 1.228 55.913 54.840 -0.259 0.000 0.769 160 L CB -0.252 41.577 42.059 -0.384 0.000 0.908 160 L HN 0.324 nan 8.230 nan 0.000 0.438 161 K N -0.129 120.259 120.400 -0.020 0.000 2.505 161 K HA 0.087 4.405 4.320 -0.003 0.000 0.192 161 K C 1.050 177.656 176.600 0.010 0.000 1.025 161 K CA 0.547 56.826 56.287 -0.013 0.000 1.086 161 K CB 0.192 32.672 32.500 -0.033 0.000 0.840 161 K HN 0.400 nan 8.250 nan 0.000 0.514 162 G N 0.867 109.706 108.800 0.066 0.000 2.141 162 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.231 162 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.231 162 G C 0.184 175.100 174.900 0.028 0.000 0.984 162 G CA -0.062 45.077 45.100 0.065 0.000 0.660 162 G HN 0.431 nan 8.290 nan 0.000 0.525 163 A N -0.041 122.792 122.820 0.021 0.000 2.565 163 A HA 0.462 4.781 4.320 -0.003 0.000 0.237 163 A C 1.260 178.857 177.584 0.022 0.000 1.053 163 A CA 1.147 53.188 52.037 0.007 0.000 0.755 163 A CB 0.300 19.302 19.000 0.005 0.000 0.980 163 A HN 0.244 nan 8.150 nan 0.000 0.506 164 D N 0.599 121.004 120.400 0.009 0.000 2.201 164 D HA 0.110 4.748 4.640 -0.003 0.000 0.209 164 D C 0.225 176.585 176.300 0.099 0.000 0.961 164 D CA 1.347 55.371 54.000 0.040 0.000 0.861 164 D CB 0.221 41.019 40.800 -0.004 0.000 0.997 164 D HN 0.285 nan 8.370 nan 0.000 0.486 165 V N 1.411 121.360 119.914 0.059 0.000 2.735 165 V HA 0.369 4.488 4.120 -0.003 0.000 0.310 165 V C -0.128 176.005 176.094 0.065 0.000 1.061 165 V CA -0.774 61.581 62.300 0.092 0.000 0.913 165 V CB 2.762 34.618 31.823 0.054 0.000 1.005 165 V HN -0.093 nan 8.190 nan 0.000 0.428 166 I N 3.481 124.097 120.570 0.077 0.000 2.307 166 I HA 0.562 4.730 4.170 -0.003 0.000 0.289 166 I C 0.629 176.815 176.117 0.115 0.000 1.021 166 I CA -0.308 61.031 61.300 0.064 0.000 1.224 166 I CB 1.441 39.450 38.000 0.015 0.000 1.376 166 I HN 0.728 nan 8.210 nan 0.000 0.470 167 A N 6.347 129.245 122.820 0.129 0.000 2.362 167 A HA 0.238 4.557 4.320 -0.003 0.000 0.276 167 A C -0.180 177.545 177.584 0.235 0.000 1.153 167 A CA -0.085 52.053 52.037 0.168 0.000 0.813 167 A CB -0.080 19.009 19.000 0.149 0.000 1.081 167 A HN 0.874 nan 8.150 nan 0.000 0.507 168 H N 4.034 123.174 119.070 0.116 0.000 2.448 168 H HA 0.310 4.865 4.556 -0.002 0.000 0.237 168 H C -2.932 172.480 175.328 0.139 0.000 1.391 168 H CA -2.014 54.112 56.048 0.130 0.000 1.477 168 H CB 0.736 30.566 29.762 0.113 0.000 1.520 168 H HN 0.393 nan 8.280 nan 0.000 0.502 169 P HA 0.057 nan 4.420 nan 0.000 0.261 169 P C -0.947 176.303 177.300 -0.084 0.000 1.183 169 P CA 0.417 63.542 63.100 0.041 0.000 0.761 169 P CB 0.874 32.675 31.700 0.168 0.000 0.785 170 A N 3.938 126.664 122.820 -0.156 0.000 2.498 170 A HA 0.584 4.902 4.320 -0.003 0.000 0.298 170 A C -0.829 176.682 177.584 -0.122 0.000 1.075 170 A CA -0.685 51.253 52.037 -0.164 0.000 0.714 170 A CB 1.270 20.069 19.000 -0.334 0.000 1.299 170 A HN 0.538 nan 8.150 nan 0.000 0.407 171 N N 1.208 119.838 118.700 -0.116 0.000 2.804 171 N HA 0.388 5.127 4.740 -0.003 0.000 0.251 171 N C -1.306 174.182 175.510 -0.036 0.000 1.250 171 N CA -0.284 52.597 53.050 -0.282 0.000 0.820 171 N CB 0.928 39.018 38.487 -0.662 0.000 1.156 171 N HN 0.545 nan 8.380 nan 0.000 0.512 172 L N 1.389 122.625 121.223 0.022 0.000 2.380 172 L HA 0.222 4.561 4.340 -0.003 0.000 0.273 172 L C 1.502 178.414 176.870 0.069 0.000 1.138 172 L CA -0.313 54.551 54.840 0.040 0.000 0.832 172 L CB 0.915 42.965 42.059 -0.015 0.000 1.124 172 L HN 0.324 nan 8.230 nan 0.000 0.454 173 V N -0.670 119.228 119.914 -0.027 0.000 3.473 173 V HA 0.253 4.371 4.120 -0.003 0.000 0.253 173 V C 0.836 176.870 176.094 -0.101 0.000 1.340 173 V CA -0.212 62.031 62.300 -0.096 0.000 1.103 173 V CB 0.060 31.804 31.823 -0.132 0.000 0.881 173 V HN 0.631 nan 8.190 nan 0.000 0.451 174 M N 2.130 121.683 119.600 -0.079 0.000 2.247 174 M HA 0.374 4.852 4.480 -0.003 0.000 0.326 174 M C -1.441 174.747 176.300 -0.188 0.000 1.134 174 M CA -1.401 53.834 55.300 -0.108 0.000 1.136 174 M CB 0.904 33.548 32.600 0.073 0.000 1.454 174 M HN -0.027 nan 8.290 nan 0.000 0.467 175 P HA -0.059 nan 4.420 nan 0.000 0.236 175 P C 0.551 177.694 177.300 -0.261 0.000 1.177 175 P CA 1.302 64.187 63.100 -0.358 0.000 0.773 175 P CB 0.052 31.492 31.700 -0.434 0.000 0.878 176 Y N 0.787 121.111 120.300 0.040 0.000 2.365 176 Y HA 0.154 4.703 4.550 -0.002 0.000 0.293 176 Y C 2.836 178.506 175.900 -0.384 0.000 1.119 176 Y CA 0.634 58.732 58.100 -0.003 0.000 1.203 176 Y CB -1.607 37.076 38.460 0.372 0.000 1.026 176 Y HN -0.061 nan 8.280 nan 0.000 0.549 177 A N 0.724 123.209 122.820 -0.559 0.000 1.902 177 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 177 A C -0.116 177.111 177.584 -0.595 0.000 1.181 177 A CA 1.442 52.752 52.037 -1.212 0.000 0.623 177 A CB -1.774 16.406 19.000 -1.366 0.000 0.818 177 A HN 0.260 nan 8.150 nan 0.000 0.443 178 P HA -0.164 nan 4.420 nan 0.000 0.216 178 P C 1.510 178.716 177.300 -0.156 0.000 1.150 178 P CA 1.331 64.310 63.100 -0.202 0.000 0.843 178 P CB -0.126 31.487 31.700 -0.146 0.000 0.787 179 R N -1.081 119.336 120.500 -0.139 0.000 2.153 179 R HA 0.120 4.459 4.340 -0.003 0.000 0.218 179 R C 2.146 178.390 176.300 -0.092 0.000 1.072 179 R CA 1.120 57.172 56.100 -0.081 0.000 0.990 179 R CB -0.552 29.734 30.300 -0.023 0.000 0.889 179 R HN 0.142 nan 8.270 nan 0.000 0.452 180 A N 0.683 123.401 122.820 -0.169 0.000 1.970 180 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 180 A C 2.042 179.562 177.584 -0.107 0.000 1.170 180 A CA 0.730 52.693 52.037 -0.124 0.000 0.645 180 A CB -0.090 18.811 19.000 -0.164 0.000 0.816 180 A HN 0.053 nan 8.150 nan 0.000 0.447 181 M N -0.366 119.135 119.600 -0.164 0.000 2.117 181 M HA -0.069 4.409 4.480 -0.003 0.000 0.262 181 M C -0.570 175.695 176.300 -0.057 0.000 1.065 181 M CA 1.405 56.647 55.300 -0.096 0.000 1.114 181 M CB -2.381 30.166 32.600 -0.088 0.000 1.361 181 M HN 0.129 nan 8.290 nan 0.000 0.408 182 P HA -0.109 nan 4.420 nan 0.000 0.218 182 P C 1.698 178.968 177.300 -0.050 0.000 1.148 182 P CA 1.058 64.131 63.100 -0.046 0.000 0.822 182 P CB -0.163 31.512 31.700 -0.041 0.000 0.784 183 I N -1.021 119.520 120.570 -0.047 0.000 2.286 183 I HA -0.122 4.046 4.170 -0.003 0.000 0.245 183 I C 2.282 178.372 176.117 -0.044 0.000 1.104 183 I CA 1.309 62.583 61.300 -0.044 0.000 1.397 183 I CB -1.204 36.773 38.000 -0.039 0.000 1.072 183 I HN -0.021 nan 8.210 nan 0.000 0.417 184 R N 0.976 121.454 120.500 -0.038 0.000 2.096 184 R HA -0.063 4.275 4.340 -0.003 0.000 0.235 184 R C 2.253 178.525 176.300 -0.046 0.000 1.127 184 R CA 1.433 57.510 56.100 -0.038 0.000 0.968 184 R CB -0.725 29.556 30.300 -0.032 0.000 0.861 184 R HN 0.363 nan 8.270 nan 0.000 0.440 185 A N 1.231 124.019 122.820 -0.054 0.000 1.877 185 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 185 A C 2.227 179.753 177.584 -0.097 0.000 1.186 185 A CA 1.181 53.172 52.037 -0.077 0.000 0.620 185 A CB -0.557 18.391 19.000 -0.087 0.000 0.822 185 A HN 0.240 nan 8.150 nan 0.000 0.443 186 L N 0.847 122.019 121.223 -0.085 0.000 1.994 186 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 186 L C 2.543 179.374 176.870 -0.065 0.000 1.071 186 L CA 2.801 57.591 54.840 -0.084 0.000 0.745 186 L CB -0.680 41.339 42.059 -0.066 0.000 0.892 186 L HN 0.667 nan 8.230 nan 0.000 0.431 187 E N -1.641 118.533 120.200 -0.043 0.000 2.268 187 E HA -0.190 4.158 4.350 -0.003 0.000 0.195 187 E C 0.928 177.538 176.600 0.017 0.000 0.995 187 E CA 1.271 57.659 56.400 -0.019 0.000 0.836 187 E CB -0.434 29.251 29.700 -0.024 0.000 0.763 187 E HN 0.615 nan 8.360 nan 0.000 0.491 188 N N 1.038 119.741 118.700 0.006 0.000 2.220 188 N HA 0.010 4.749 4.740 -0.003 0.000 0.195 188 N C -0.262 175.213 175.510 -0.059 0.000 1.123 188 N CA 0.073 53.156 53.050 0.054 0.000 0.874 188 N CB 0.504 39.029 38.487 0.063 0.000 0.995 188 N HN 0.131 nan 8.380 nan 0.000 0.498 189 K N 1.272 121.604 120.400 -0.113 0.000 3.278 189 K HA -0.173 4.146 4.320 -0.003 0.000 0.270 189 K C -0.536 175.961 176.600 -0.171 0.000 0.955 189 K CA 0.162 56.343 56.287 -0.176 0.000 0.723 189 K CB -1.303 31.068 32.500 -0.215 0.000 1.382 189 K HN 0.144 nan 8.250 nan 0.000 0.461 190 V N -2.373 117.455 119.914 -0.143 0.000 3.158 190 V HA 0.644 4.763 4.120 -0.003 0.000 0.315 190 V C -0.125 175.865 176.094 -0.173 0.000 1.148 190 V CA -1.149 61.095 62.300 -0.092 0.000 1.042 190 V CB 1.238 33.058 31.823 -0.005 0.000 1.101 190 V HN 0.148 nan 8.190 nan 0.000 0.448 191 Y N 0.416 120.708 120.300 -0.013 0.000 2.376 191 Y HA 0.691 5.239 4.550 -0.002 0.000 0.325 191 Y C 0.939 176.846 175.900 0.012 0.000 1.199 191 Y CA 0.106 58.207 58.100 0.002 0.000 1.206 191 Y CB 1.936 40.401 38.460 0.009 0.000 1.229 191 Y HN 0.929 nan 8.280 nan 0.000 0.480 192 T N -1.169 113.495 114.554 0.183 0.000 2.876 192 T HA 0.715 5.064 4.350 -0.003 0.000 0.289 192 T C -1.344 173.459 174.700 0.172 0.000 1.014 192 T CA -0.866 61.316 62.100 0.136 0.000 0.986 192 T CB 1.348 70.258 68.868 0.069 0.000 1.021 192 T HN 0.317 nan 8.240 nan 0.000 0.458 193 V N 2.916 122.939 119.914 0.182 0.000 2.357 193 V HA 0.386 4.505 4.120 -0.003 0.000 0.281 193 V C 0.074 176.296 176.094 0.213 0.000 1.015 193 V CA -0.664 61.763 62.300 0.212 0.000 0.827 193 V CB 1.324 33.262 31.823 0.192 0.000 1.018 193 V HN 1.130 nan 8.190 nan 0.000 0.432 194 T N 4.733 119.384 114.554 0.161 0.000 2.727 194 T HA 0.542 4.891 4.350 -0.003 0.000 0.298 194 T C 0.348 174.999 174.700 -0.082 0.000 0.942 194 T CA -0.055 62.084 62.100 0.065 0.000 0.997 194 T CB 1.047 69.946 68.868 0.051 0.000 0.917 194 T HN 0.775 nan 8.240 nan 0.000 0.487 195 A N 3.710 126.496 122.820 -0.056 0.000 2.322 195 A HA 0.524 4.842 4.320 -0.003 0.000 0.327 195 A C -0.092 177.422 177.584 -0.117 0.000 1.394 195 A CA -0.749 51.259 52.037 -0.047 0.000 0.921 195 A CB 0.237 19.284 19.000 0.079 0.000 1.153 195 A HN 0.698 nan 8.150 nan 0.000 0.523 196 D N 1.565 121.858 120.400 -0.179 0.000 2.277 196 D HA 0.441 5.079 4.640 -0.003 0.000 0.250 196 D C 0.765 176.996 176.300 -0.116 0.000 1.032 196 D CA -0.483 53.422 54.000 -0.157 0.000 0.947 196 D CB 0.967 41.668 40.800 -0.166 0.000 1.159 196 D HN 0.670 nan 8.370 nan 0.000 0.460 197 R N 0.307 120.719 120.500 -0.147 0.000 2.531 197 R HA 0.629 4.967 4.340 -0.003 0.000 0.260 197 R C -0.119 176.140 176.300 -0.069 0.000 1.144 197 R CA -0.807 55.210 56.100 -0.138 0.000 1.171 197 R CB 0.448 30.576 30.300 -0.286 0.000 1.199 197 R HN 0.217 nan 8.270 nan 0.000 0.594 198 V N -3.599 116.305 119.914 -0.017 0.000 3.181 198 V HA 0.948 5.066 4.120 -0.003 0.000 0.314 198 V C 0.276 176.453 176.094 0.137 0.000 1.173 198 V CA -0.256 62.083 62.300 0.065 0.000 1.052 198 V CB 0.901 32.751 31.823 0.045 0.000 1.123 198 V HN 1.289 nan 8.190 nan 0.000 0.454 199 G N 0.084 108.991 108.800 0.178 0.000 2.459 199 G HA2 0.126 4.085 3.960 -0.003 0.000 0.685 199 G HA3 0.126 4.085 3.960 -0.003 0.000 0.685 199 G C -1.244 173.785 174.900 0.216 0.000 1.303 199 G CA -0.531 44.683 45.100 0.190 0.000 0.907 199 G HN 0.998 nan 8.290 nan 0.000 0.632 200 E N 0.188 120.462 120.200 0.123 0.000 2.165 200 E HA 0.450 4.798 4.350 -0.003 0.000 0.266 200 E C -0.620 176.033 176.600 0.089 0.000 0.889 200 E CA -0.508 55.918 56.400 0.043 0.000 0.756 200 E CB 2.246 31.953 29.700 0.011 0.000 1.131 200 E HN 0.541 nan 8.360 nan 0.000 0.411 201 E N 3.703 123.956 120.200 0.088 0.000 2.255 201 E HA 0.201 4.549 4.350 -0.003 0.000 0.256 201 E C -0.769 175.888 176.600 0.096 0.000 0.887 201 E CA -0.575 55.916 56.400 0.152 0.000 0.782 201 E CB 0.581 30.484 29.700 0.339 0.000 1.214 201 E HN 0.441 nan 8.360 nan 0.000 0.417 202 R N 3.129 123.673 120.500 0.073 0.000 3.301 202 R HA -0.288 4.050 4.340 -0.003 0.000 0.249 202 R C 0.842 177.167 176.300 0.042 0.000 0.964 202 R CA 0.906 57.041 56.100 0.059 0.000 0.653 202 R CB -1.754 28.591 30.300 0.075 0.000 1.043 202 R HN 1.036 nan 8.270 nan 0.000 0.454 203 G N -1.302 107.506 108.800 0.014 0.000 2.217 203 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.246 203 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.246 203 G C -0.112 174.750 174.900 -0.063 0.000 0.990 203 G CA 0.062 45.155 45.100 -0.012 0.000 0.627 203 G HN 0.302 nan 8.290 nan 0.000 0.522 204 L N 1.159 122.318 121.223 -0.106 0.000 2.275 204 L HA 0.832 5.170 4.340 -0.003 0.000 0.288 204 L C 0.092 176.657 176.870 -0.508 0.000 1.046 204 L CA -1.316 53.359 54.840 -0.275 0.000 0.805 204 L CB 1.316 43.224 42.059 -0.251 0.000 1.193 204 L HN 0.210 nan 8.230 nan 0.000 0.426 205 K N 4.983 125.101 120.400 -0.471 0.000 2.263 205 K HA 0.473 4.792 4.320 -0.003 0.000 0.272 205 K C -1.293 175.016 176.600 -0.486 0.000 1.033 205 K CA -0.100 55.954 56.287 -0.388 0.000 0.884 205 K CB 0.311 32.702 32.500 -0.181 0.000 1.107 205 K HN 0.340 nan 8.250 nan 0.000 0.460 206 F N 4.196 124.104 119.950 -0.071 0.000 2.380 206 F HA 0.244 4.769 4.527 -0.003 0.000 0.325 206 F C 1.543 177.291 175.800 -0.086 0.000 1.136 206 F CA -0.692 57.249 58.000 -0.100 0.000 1.171 206 F CB 0.635 39.568 39.000 -0.112 0.000 1.230 206 F HN 0.545 nan 8.300 nan 0.000 0.554 207 I N -0.857 119.758 120.570 0.076 0.000 3.860 207 I HA 0.451 4.619 4.170 -0.003 0.000 0.319 207 I C 1.164 177.270 176.117 -0.019 0.000 1.279 207 I CA 0.463 61.758 61.300 -0.008 0.000 1.220 207 I CB -0.563 37.404 38.000 -0.055 0.000 1.027 207 I HN 0.751 nan 8.210 nan 0.000 0.428 208 G N 2.676 111.471 108.800 -0.008 0.000 2.583 208 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.292 208 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.292 208 G C 0.413 175.248 174.900 -0.107 0.000 1.203 208 G CA 0.557 45.626 45.100 -0.052 0.000 0.987 208 G HN 0.561 nan 8.290 nan 0.000 0.554 209 K N -0.578 119.753 120.400 -0.115 0.000 3.012 209 K HA -0.159 4.159 4.320 -0.003 0.000 0.259 209 K C 0.658 177.117 176.600 -0.235 0.000 0.989 209 K CA 0.570 56.771 56.287 -0.143 0.000 0.728 209 K CB -1.826 30.607 32.500 -0.113 0.000 1.260 209 K HN 0.882 nan 8.250 nan 0.000 0.480 210 S N 0.416 115.897 115.700 -0.366 0.000 2.599 210 S HA 0.146 4.614 4.470 -0.003 0.000 0.303 210 S C 0.407 174.591 174.600 -0.694 0.000 1.267 210 S CA 0.280 58.076 58.200 -0.674 0.000 1.055 210 S CB 0.212 62.679 63.200 -1.222 0.000 0.790 210 S HN 0.421 nan 8.310 nan 0.000 0.500 211 L N 0.440 121.393 121.223 -0.449 0.000 2.540 211 L HA 0.769 5.108 4.340 -0.003 0.000 0.256 211 L C -1.489 175.462 176.870 0.135 0.000 1.001 211 L CA -1.131 53.660 54.840 -0.081 0.000 0.843 211 L CB 1.599 43.629 42.059 -0.048 0.000 1.436 211 L HN 0.478 nan 8.230 nan 0.000 0.410 212 I N 1.991 122.701 120.570 0.234 0.000 2.389 212 I HA 0.754 4.923 4.170 -0.003 0.000 0.288 212 I C -0.032 176.184 176.117 0.164 0.000 0.999 212 I CA -0.540 60.895 61.300 0.225 0.000 1.129 212 I CB 1.884 40.018 38.000 0.224 0.000 1.288 212 I HN 0.843 nan 8.210 nan 0.000 0.444 213 A N 4.602 127.509 122.820 0.144 0.000 2.337 213 A HA 0.763 5.081 4.320 -0.003 0.000 0.329 213 A C 0.001 177.635 177.584 0.084 0.000 1.146 213 A CA -0.499 51.589 52.037 0.084 0.000 0.800 213 A CB 1.392 20.405 19.000 0.021 0.000 1.220 213 A HN 0.715 nan 8.150 nan 0.000 0.472 214 S N 1.991 117.691 115.700 0.001 0.000 2.672 214 S HA 0.562 5.030 4.470 -0.003 0.000 0.276 214 S C -1.853 172.537 174.600 -0.351 0.000 1.207 214 S CA -1.064 56.991 58.200 -0.241 0.000 1.002 214 S CB 1.077 64.224 63.200 -0.089 0.000 0.998 214 S HN 0.484 nan 8.310 nan 0.000 0.542 215 P HA 0.058 nan 4.420 nan 0.000 0.242 215 P C 0.045 177.221 177.300 -0.206 0.000 1.197 215 P CA 0.661 63.551 63.100 -0.350 0.000 0.765 215 P CB -0.161 31.296 31.700 -0.404 0.000 0.936 216 K N 0.014 120.313 120.400 -0.169 0.000 2.493 216 K HA 0.431 4.750 4.320 -0.003 0.000 0.207 216 K C 0.703 177.257 176.600 -0.076 0.000 1.033 216 K CA 0.041 56.268 56.287 -0.100 0.000 1.161 216 K CB 0.020 32.476 32.500 -0.073 0.000 0.873 216 K HN -0.102 nan 8.250 nan 0.000 0.491 217 A N 1.727 124.496 122.820 -0.085 0.000 2.832 217 A HA -0.243 4.075 4.320 -0.003 0.000 0.280 217 A C -0.416 177.145 177.584 -0.038 0.000 1.464 217 A CA 1.096 53.097 52.037 -0.059 0.000 0.804 217 A CB -2.004 16.966 19.000 -0.050 0.000 1.020 217 A HN 0.594 nan 8.150 nan 0.000 0.563 218 E N -0.572 119.609 120.200 -0.032 0.000 2.216 218 E HA 0.521 4.869 4.350 -0.003 0.000 0.279 218 E C -0.215 176.394 176.600 0.014 0.000 0.997 218 E CA -0.885 55.512 56.400 -0.005 0.000 0.817 218 E CB 1.837 31.541 29.700 0.006 0.000 1.096 218 E HN 0.245 nan 8.360 nan 0.000 0.393 219 V N 4.705 124.631 119.914 0.019 0.000 2.405 219 V HA -0.005 4.114 4.120 -0.003 0.000 0.264 219 V C 1.045 177.173 176.094 0.057 0.000 1.048 219 V CA 0.128 62.450 62.300 0.037 0.000 0.966 219 V CB 0.216 32.052 31.823 0.023 0.000 1.015 219 V HN 0.746 nan 8.190 nan 0.000 0.477 220 L N 3.199 124.474 121.223 0.087 0.000 2.270 220 L HA 0.156 4.494 4.340 -0.003 0.000 0.210 220 L C 1.015 177.937 176.870 0.086 0.000 1.104 220 L CA 0.950 55.844 54.840 0.090 0.000 0.804 220 L CB 0.222 42.354 42.059 0.122 0.000 0.937 220 L HN 0.678 nan 8.230 nan 0.000 0.450 221 S N -0.280 115.495 115.700 0.125 0.000 2.592 221 S HA 0.523 4.992 4.470 -0.003 0.000 0.275 221 S C -1.108 173.627 174.600 0.226 0.000 1.169 221 S CA -0.601 57.697 58.200 0.164 0.000 0.958 221 S CB 1.485 64.782 63.200 0.161 0.000 1.095 221 S HN 0.107 nan 8.310 nan 0.000 0.471 222 M N 4.791 124.492 119.600 0.168 0.000 2.393 222 M HA 0.781 5.259 4.480 -0.003 0.000 0.299 222 M C -0.552 175.808 176.300 0.100 0.000 1.103 222 M CA -0.503 54.852 55.300 0.092 0.000 0.910 222 M CB 1.786 34.396 32.600 0.018 0.000 1.659 222 M HN 0.801 nan 8.290 nan 0.000 0.445 223 A N 2.370 125.191 122.820 0.003 0.000 2.257 223 A HA 0.701 5.020 4.320 -0.003 0.000 0.289 223 A C 0.125 177.704 177.584 -0.007 0.000 1.095 223 A CA -0.222 51.834 52.037 0.032 0.000 0.836 223 A CB 0.501 19.453 19.000 -0.081 0.000 1.111 223 A HN 0.964 nan 8.150 nan 0.000 0.497 224 S N -0.346 115.363 115.700 0.015 0.000 2.580 224 S HA 0.035 4.504 4.470 -0.003 0.000 0.261 224 S C 0.531 175.120 174.600 -0.018 0.000 1.366 224 S CA 0.702 58.903 58.200 0.002 0.000 0.996 224 S CB 0.164 63.374 63.200 0.016 0.000 0.902 224 S HN 0.670 nan 8.310 nan 0.000 0.566 225 E N 0.241 120.432 120.200 -0.015 0.000 2.285 225 E HA -0.032 4.317 4.350 -0.003 0.000 0.194 225 E C 1.470 178.069 176.600 -0.002 0.000 0.997 225 E CA 1.317 57.706 56.400 -0.018 0.000 0.845 225 E CB -0.127 29.561 29.700 -0.020 0.000 0.782 225 E HN 0.955 nan 8.360 nan 0.000 0.491 226 T N -2.400 112.158 114.554 0.007 0.000 2.969 226 T HA 0.133 4.481 4.350 -0.003 0.000 0.258 226 T C 0.598 175.313 174.700 0.026 0.000 0.962 226 T CA -0.387 61.724 62.100 0.019 0.000 0.903 226 T CB 0.522 69.399 68.868 0.015 0.000 1.177 226 T HN -0.180 nan 8.240 nan 0.000 0.511 227 E N 1.933 122.148 120.200 0.025 0.000 2.202 227 E HA 0.423 4.771 4.350 -0.003 0.000 0.272 227 E C -0.636 175.988 176.600 0.041 0.000 0.951 227 E CA -0.417 56.003 56.400 0.033 0.000 0.813 227 E CB 1.733 31.453 29.700 0.033 0.000 1.151 227 E HN 0.489 nan 8.360 nan 0.000 0.398 228 E N 1.999 122.227 120.200 0.046 0.000 2.313 228 E HA 0.205 4.554 4.350 -0.003 0.000 0.276 228 E C 0.074 176.713 176.600 0.065 0.000 1.031 228 E CA -0.076 56.358 56.400 0.055 0.000 0.857 228 E CB 0.899 30.631 29.700 0.053 0.000 1.040 228 E HN 0.447 nan 8.360 nan 0.000 0.408 229 E N -0.107 120.146 120.200 0.089 0.000 2.417 229 E HA 0.391 4.740 4.350 -0.003 0.000 0.280 229 E C -1.402 175.279 176.600 0.135 0.000 1.112 229 E CA -0.942 55.517 56.400 0.098 0.000 0.863 229 E CB 1.051 30.815 29.700 0.107 0.000 1.346 229 E HN 0.253 nan 8.360 nan 0.000 0.443 230 V N -1.759 118.197 119.914 0.069 0.000 2.769 230 V HA 0.974 5.092 4.120 -0.003 0.000 0.312 230 V C -0.149 175.831 176.094 -0.190 0.000 1.061 230 V CA 0.240 62.519 62.300 -0.035 0.000 0.931 230 V CB 1.419 33.200 31.823 -0.069 0.000 1.010 230 V HN 0.922 nan 8.190 nan 0.000 0.433 231 G N 2.181 110.554 108.800 -0.712 0.000 2.662 231 G HA2 0.673 4.632 3.960 -0.003 0.000 0.302 231 G HA3 0.673 4.632 3.960 -0.003 0.000 0.302 231 G C -1.527 172.946 174.900 -0.711 0.000 1.389 231 G CA -0.690 43.942 45.100 -0.780 0.000 0.998 231 G HN 1.136 nan 8.290 nan 0.000 0.502 232 V N 0.388 120.100 119.914 -0.337 0.000 2.735 232 V HA 0.905 5.023 4.120 -0.003 0.000 0.310 232 V C 0.081 176.097 176.094 -0.129 0.000 1.061 232 V CA -0.651 61.522 62.300 -0.213 0.000 0.913 232 V CB 1.521 33.259 31.823 -0.141 0.000 1.005 232 V HN 1.335 nan 8.190 nan 0.000 0.428 233 A N 2.912 125.671 122.820 -0.101 0.000 2.515 233 A HA 0.784 5.102 4.320 -0.003 0.000 0.298 233 A C -0.761 176.769 177.584 -0.089 0.000 1.059 233 A CA -0.756 51.243 52.037 -0.064 0.000 0.698 233 A CB 1.313 20.302 19.000 -0.019 0.000 1.289 233 A HN 0.830 nan 8.150 nan 0.000 0.404 234 E N 1.354 121.507 120.200 -0.077 0.000 2.316 234 E HA 0.441 4.789 4.350 -0.003 0.000 0.275 234 E C -0.329 176.158 176.600 -0.189 0.000 1.029 234 E CA -0.110 56.228 56.400 -0.103 0.000 0.871 234 E CB 1.149 30.814 29.700 -0.059 0.000 1.022 234 E HN 0.606 nan 8.360 nan 0.000 0.418 235 I N -0.877 119.505 120.570 -0.312 0.000 2.530 235 I HA 0.410 4.579 4.170 -0.003 0.000 0.297 235 I C -0.538 175.407 176.117 -0.287 0.000 1.011 235 I CA -1.030 59.866 61.300 -0.673 0.000 1.107 235 I CB 1.829 39.090 38.000 -1.232 0.000 1.285 235 I HN 0.247 nan 8.210 nan 0.000 0.436 236 D N 6.205 126.577 120.400 -0.047 0.000 2.456 236 D HA 0.277 4.916 4.640 -0.003 0.000 0.219 236 D C 0.905 177.296 176.300 0.150 0.000 1.126 236 D CA -0.256 53.799 54.000 0.093 0.000 0.890 236 D CB 1.086 41.974 40.800 0.148 0.000 1.025 236 D HN 0.724 nan 8.370 nan 0.000 0.511 237 L N 2.543 123.803 121.223 0.062 0.000 2.127 237 L HA -0.212 4.127 4.340 -0.003 0.000 0.211 237 L C 2.467 179.376 176.870 0.065 0.000 1.089 237 L CA 1.269 56.150 54.840 0.069 0.000 0.757 237 L CB -0.542 41.534 42.059 0.029 0.000 0.899 237 L HN 0.387 nan 8.230 nan 0.000 0.434 238 S N 0.103 115.833 115.700 0.049 0.000 2.402 238 S HA -0.191 4.278 4.470 -0.003 0.000 0.229 238 S C 1.935 176.546 174.600 0.017 0.000 1.021 238 S CA 0.800 59.014 58.200 0.024 0.000 0.974 238 S CB -0.559 62.651 63.200 0.017 0.000 0.800 238 S HN 0.285 nan 8.310 nan 0.000 0.484 239 L N 2.122 123.371 121.223 0.043 0.000 2.201 239 L HA 0.081 4.419 4.340 -0.003 0.000 0.212 239 L C 2.368 179.220 176.870 -0.030 0.000 1.105 239 L CA 1.575 56.423 54.840 0.014 0.000 0.775 239 L CB -0.376 41.712 42.059 0.049 0.000 0.913 239 L HN 0.497 nan 8.230 nan 0.000 0.440 240 V N -5.153 114.763 119.914 0.005 0.000 3.431 240 V HA 0.139 4.258 4.120 -0.003 0.000 0.253 240 V C 2.254 178.302 176.094 -0.077 0.000 1.184 240 V CA 0.364 62.634 62.300 -0.051 0.000 1.104 240 V CB -0.487 31.344 31.823 0.014 0.000 0.799 240 V HN 0.247 nan 8.190 nan 0.000 0.462 241 R N 1.639 122.114 120.500 -0.041 0.000 2.276 241 R HA 0.158 4.496 4.340 -0.003 0.000 0.203 241 R C 0.776 177.028 176.300 -0.080 0.000 1.017 241 R CA 0.662 56.731 56.100 -0.051 0.000 1.010 241 R CB -0.179 30.110 30.300 -0.019 0.000 0.900 241 R HN 0.577 nan 8.270 nan 0.000 0.469 242 N N 1.012 119.660 118.700 -0.088 0.000 2.546 242 N HA 0.040 4.779 4.740 -0.003 0.000 0.238 242 N C -0.106 175.315 175.510 -0.149 0.000 0.984 242 N CA -0.194 52.798 53.050 -0.096 0.000 0.935 242 N CB 0.889 39.339 38.487 -0.061 0.000 1.122 242 N HN -0.242 nan 8.380 nan 0.000 0.510 243 K N 1.792 122.068 120.400 -0.206 0.000 2.525 243 K HA 0.095 4.414 4.320 -0.003 0.000 0.192 243 K C -0.044 176.454 176.600 -0.169 0.000 1.029 243 K CA 0.037 56.150 56.287 -0.289 0.000 1.029 243 K CB -0.130 32.058 32.500 -0.519 0.000 0.814 243 K HN 0.377 nan 8.250 nan 0.000 0.503 244 R N 1.187 121.622 120.500 -0.109 0.000 2.522 244 R HA 0.005 4.344 4.340 -0.003 0.000 0.284 244 R C 1.608 177.866 176.300 -0.070 0.000 1.032 244 R CA 0.083 56.142 56.100 -0.069 0.000 1.049 244 R CB -0.202 30.068 30.300 -0.050 0.000 0.956 244 R HN 0.222 nan 8.270 nan 0.000 0.422 245 I N -1.345 119.192 120.570 -0.054 0.000 3.854 245 I HA 0.281 4.449 4.170 -0.003 0.000 0.312 245 I C -0.216 175.880 176.117 -0.036 0.000 1.273 245 I CA -0.232 61.039 61.300 -0.049 0.000 1.298 245 I CB 0.002 37.974 38.000 -0.045 0.000 1.071 245 I HN 0.553 nan 8.210 nan 0.000 0.428 246 N N -0.854 117.828 118.700 -0.029 0.000 3.364 246 N HA 0.184 4.922 4.740 -0.003 0.000 0.294 246 N C -0.498 175.000 175.510 -0.020 0.000 1.562 246 N CA -0.584 52.453 53.050 -0.022 0.000 0.862 246 N CB 0.279 38.755 38.487 -0.018 0.000 1.691 246 N HN -0.237 nan 8.380 nan 0.000 0.572 247 D N -1.042 119.349 120.400 -0.015 0.000 2.355 247 D HA 0.238 4.876 4.640 -0.003 0.000 0.218 247 D C 0.613 176.907 176.300 -0.009 0.000 1.004 247 D CA 0.625 54.618 54.000 -0.013 0.000 0.880 247 D CB 0.085 40.878 40.800 -0.011 0.000 0.911 247 D HN 0.472 nan 8.370 nan 0.000 0.528 248 L N -0.917 120.301 121.223 -0.009 0.000 2.858 248 L HA 0.301 4.640 4.340 -0.003 0.000 0.251 248 L C -0.332 176.537 176.870 -0.002 0.000 1.149 248 L CA 0.001 54.838 54.840 -0.005 0.000 0.955 248 L CB 0.382 42.438 42.059 -0.005 0.000 1.289 248 L HN -0.209 nan 8.230 nan 0.000 0.542 249 N N 0.139 118.835 118.700 -0.006 0.000 2.295 249 N HA 0.272 5.011 4.740 -0.003 0.000 0.293 249 N C -1.494 174.011 175.510 -0.008 0.000 1.040 249 N CA -0.515 52.534 53.050 -0.002 0.000 0.840 249 N CB 2.037 40.522 38.487 -0.003 0.000 1.468 249 N HN -0.089 nan 8.380 nan 0.000 0.478 250 D N 2.572 122.973 120.400 0.003 0.000 2.696 250 D HA 0.209 4.848 4.640 -0.003 0.000 0.251 250 D C 1.235 177.549 176.300 0.024 0.000 1.188 250 D CA -0.581 53.413 54.000 -0.009 0.000 0.876 250 D CB 1.319 42.120 40.800 0.000 0.000 1.334 250 D HN 0.588 nan 8.370 nan 0.000 0.540 251 I N 0.542 121.106 120.570 -0.010 0.000 2.194 251 I HA -0.202 3.966 4.170 -0.003 0.000 0.246 251 I C 1.238 177.526 176.117 0.285 0.000 1.093 251 I CA 1.049 62.395 61.300 0.078 0.000 1.355 251 I CB -0.437 37.571 38.000 0.012 0.000 1.046 251 I HN 0.161 nan 8.210 nan 0.000 0.413 252 F N 1.790 121.745 119.950 0.009 0.000 2.234 252 F HA 0.069 4.594 4.527 -0.003 0.000 0.296 252 F C 2.521 178.332 175.800 0.020 0.000 1.089 252 F CA 0.796 58.807 58.000 0.018 0.000 1.343 252 F CB -0.884 38.121 39.000 0.009 0.000 1.040 252 F HN 0.047 nan 8.300 nan 0.000 0.498 253 K N -0.039 120.485 120.400 0.207 0.000 2.097 253 K HA -0.159 4.159 4.320 -0.003 0.000 0.206 253 K C 1.281 177.934 176.600 0.088 0.000 1.049 253 K CA 1.530 57.884 56.287 0.112 0.000 0.933 253 K CB -0.178 32.364 32.500 0.070 0.000 0.717 253 K HN 0.087 nan 8.250 nan 0.000 0.442 254 D N 0.386 120.847 120.400 0.102 0.000 2.347 254 D HA -0.015 4.623 4.640 -0.003 0.000 0.213 254 D C 0.208 176.568 176.300 0.101 0.000 0.985 254 D CA 0.445 54.494 54.000 0.083 0.000 0.879 254 D CB 0.111 40.956 40.800 0.074 0.000 0.919 254 D HN 0.051 nan 8.370 nan 0.000 0.526 255 R N 0.878 121.460 120.500 0.136 0.000 2.570 255 R HA 0.223 4.561 4.340 -0.003 0.000 0.277 255 R C 0.322 176.633 176.300 0.019 0.000 1.039 255 R CA 0.310 56.522 56.100 0.188 0.000 1.065 255 R CB 0.735 31.167 30.300 0.219 0.000 0.964 255 R HN -0.115 nan 8.270 nan 0.000 0.428 256 R N 2.873 123.278 120.500 -0.159 0.000 2.664 256 R HA 0.053 4.392 4.340 -0.003 0.000 0.281 256 R C -0.043 175.697 176.300 -0.935 0.000 1.383 256 R CA -0.272 55.632 56.100 -0.326 0.000 1.563 256 R CB 0.935 31.215 30.300 -0.034 0.000 1.131 256 R HN 0.633 nan 8.270 nan 0.000 0.599 257 E N 1.410 121.179 120.200 -0.719 0.000 2.204 257 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 257 E C 1.524 177.795 176.600 -0.547 0.000 0.989 257 E CA 1.199 57.189 56.400 -0.683 0.000 0.824 257 E CB 0.175 29.750 29.700 -0.207 0.000 0.756 257 E HN 0.577 nan 8.360 nan 0.000 0.477 258 E N 0.010 119.892 120.200 -0.531 0.000 2.331 258 E HA -0.224 4.125 4.350 -0.003 0.000 0.199 258 E C 0.712 176.915 176.600 -0.662 0.000 1.008 258 E CA 0.998 57.062 56.400 -0.560 0.000 0.843 258 E CB -0.206 29.093 29.700 -0.668 0.000 0.761 258 E HN 0.436 nan 8.360 nan 0.000 0.507 259 Y N -0.483 119.587 120.300 -0.384 0.000 2.458 259 Y HA 0.192 4.741 4.550 -0.002 0.000 0.256 259 Y C 0.008 175.826 175.900 -0.137 0.000 1.159 259 Y CA -0.424 57.533 58.100 -0.238 0.000 1.261 259 Y CB 0.267 38.601 38.460 -0.211 0.000 1.119 259 Y HN -0.058 nan 8.280 nan 0.000 0.524 260 Y N -0.129 120.055 120.300 -0.193 0.000 2.308 260 Y HA 0.298 4.846 4.550 -0.003 0.000 0.329 260 Y C 0.239 175.880 175.900 -0.432 0.000 1.111 260 Y CA -2.276 55.487 58.100 -0.561 0.000 1.179 260 Y CB -0.137 37.741 38.460 -0.970 0.000 1.201 260 Y HN 0.091 nan 8.280 nan 0.000 0.483 261 F N -0.206 119.867 119.950 0.205 0.000 3.093 261 F HA -0.294 4.232 4.527 -0.002 0.000 0.287 261 F C 0.521 176.375 175.800 0.090 0.000 0.882 261 F CA 0.817 58.885 58.000 0.113 0.000 1.063 261 F CB -1.984 37.071 39.000 0.092 0.000 1.097 261 F HN 0.571 nan 8.300 nan 0.000 0.604 262 R N 0.000 120.608 120.500 0.180 0.000 2.786 262 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 262 R CA 0.000 56.174 56.100 0.123 0.000 0.921 262 R CB 0.000 30.349 30.300 0.082 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535