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 2eka_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL YDERDITVKG LEIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKEIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GKSATVAYPE GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA EKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TMVVVLARAG SLNPTIRAGY VKDLIREDFG DPPHILIVPG KLHIVEAEYL DATA SEQUENCE VEIAGAPREI LRVNV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N -1.174 118.721 119.914 -0.032 0.000 3.102 2 V HA 0.889 5.009 4.120 0.000 0.000 0.312 2 V C -1.570 174.440 176.094 -0.141 0.000 1.135 2 V CA -0.939 61.310 62.300 -0.086 0.000 1.022 2 V CB 2.243 33.950 31.823 -0.194 0.000 1.056 2 V HN 0.299 nan 8.190 nan 0.000 0.436 3 L N 2.570 123.704 121.223 -0.149 0.000 2.341 3 L HA 0.742 5.082 4.340 0.000 0.000 0.278 3 L C -1.569 175.195 176.870 -0.176 0.000 1.005 3 L CA -0.379 54.375 54.840 -0.143 0.000 0.818 3 L CB 1.578 43.556 42.059 -0.134 0.000 1.259 3 L HN 0.734 nan 8.230 nan 0.000 0.418 4 Y N 4.702 125.012 120.300 0.017 0.000 2.335 4 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 4 Y C -0.790 175.107 175.900 -0.005 0.000 0.977 4 Y CA -0.287 57.862 58.100 0.082 0.000 1.114 4 Y CB 1.453 39.953 38.460 0.067 0.000 1.182 4 Y HN 0.426 nan 8.280 nan 0.000 0.463 5 F N 4.816 124.943 119.950 0.294 0.000 2.371 5 F HA 0.485 5.012 4.527 0.000 0.000 0.363 5 F C -0.113 175.741 175.800 0.090 0.000 1.122 5 F CA -0.452 57.663 58.000 0.191 0.000 1.129 5 F CB 0.461 39.539 39.000 0.131 0.000 1.173 5 F HN 0.209 nan 8.300 nan 0.000 0.489 6 I N 3.071 123.729 120.570 0.146 0.000 2.418 6 I HA 0.400 4.570 4.170 0.000 0.000 0.287 6 I C 0.509 176.619 176.117 -0.012 0.000 1.008 6 I CA -0.772 60.561 61.300 0.054 0.000 1.104 6 I CB 1.670 39.682 38.000 0.020 0.000 1.264 6 I HN 0.629 nan 8.210 nan 0.000 0.438 7 G N 5.415 114.217 108.800 0.003 0.000 2.467 7 G HA2 0.437 4.397 3.960 0.000 0.000 0.257 7 G HA3 0.437 4.397 3.960 0.000 0.000 0.257 7 G C 0.491 175.392 174.900 0.001 0.000 1.227 7 G CA -0.384 44.714 45.100 -0.005 0.000 0.835 7 G HN 0.682 nan 8.290 nan 0.000 0.556 8 L N 1.401 122.625 121.223 0.000 0.000 2.590 8 L HA 0.320 4.660 4.340 0.000 0.000 0.227 8 L C 1.523 178.421 176.870 0.047 0.000 1.099 8 L CA 0.667 55.524 54.840 0.028 0.000 0.872 8 L CB -0.538 41.553 42.059 0.053 0.000 1.088 8 L HN 0.980 nan 8.230 nan 0.000 0.479 9 G N -0.041 108.790 108.800 0.050 0.000 2.610 9 G HA2 -0.238 3.722 3.960 0.000 0.000 0.304 9 G HA3 -0.238 3.722 3.960 0.000 0.000 0.304 9 G C 0.186 175.134 174.900 0.080 0.000 1.309 9 G CA -0.272 44.867 45.100 0.066 0.000 0.906 9 G HN -0.011 nan 8.290 nan 0.000 0.521 10 L N -1.669 119.612 121.223 0.097 0.000 2.023 10 L HA 0.123 4.463 4.340 0.000 0.000 0.205 10 L C 2.357 179.343 176.870 0.193 0.000 1.073 10 L CA 2.128 57.042 54.840 0.125 0.000 0.745 10 L CB -0.271 41.854 42.059 0.109 0.000 0.900 10 L HN 0.599 nan 8.230 nan 0.000 0.435 11 Y N -0.302 120.012 120.300 0.022 0.000 2.769 11 Y HA 0.110 4.660 4.550 0.000 0.000 0.266 11 Y C 0.299 176.205 175.900 0.010 0.000 1.091 11 Y CA -0.408 57.700 58.100 0.014 0.000 1.272 11 Y CB 0.476 38.942 38.460 0.011 0.000 1.469 11 Y HN 0.335 nan 8.280 nan 0.000 0.475 12 D N -1.250 119.155 120.400 0.008 0.000 2.614 12 D HA 0.134 4.774 4.640 0.000 0.000 0.264 12 D C 0.684 176.977 176.300 -0.012 0.000 1.092 12 D CA -0.212 53.733 54.000 -0.091 0.000 1.071 12 D CB 0.191 40.946 40.800 -0.074 0.000 1.443 12 D HN 0.055 nan 8.370 nan 0.000 0.528 13 E N 0.423 120.608 120.200 -0.025 0.000 2.333 13 E HA -0.230 4.120 4.350 0.000 0.000 0.198 13 E C 1.059 177.668 176.600 0.014 0.000 1.007 13 E CA 0.910 57.310 56.400 0.001 0.000 0.845 13 E CB -0.254 29.440 29.700 -0.009 0.000 0.766 13 E HN 0.502 nan 8.360 nan 0.000 0.507 14 R N 0.482 120.994 120.500 0.020 0.000 2.299 14 R HA 0.024 4.364 4.340 0.000 0.000 0.197 14 R C 0.688 177.010 176.300 0.038 0.000 0.971 14 R CA 0.698 56.815 56.100 0.027 0.000 1.030 14 R CB 0.141 30.460 30.300 0.031 0.000 0.932 14 R HN 0.159 nan 8.270 nan 0.000 0.477 15 D N 0.868 121.297 120.400 0.049 0.000 2.349 15 D HA -0.003 4.638 4.640 0.000 0.000 0.224 15 D C 0.669 176.997 176.300 0.046 0.000 1.029 15 D CA 0.308 54.341 54.000 0.056 0.000 0.879 15 D CB 0.213 41.059 40.800 0.076 0.000 0.906 15 D HN 0.238 nan 8.370 nan 0.000 0.528 16 I N 1.758 122.349 120.570 0.035 0.000 2.638 16 I HA -0.014 4.156 4.170 0.000 0.000 0.286 16 I C 0.737 176.868 176.117 0.024 0.000 1.088 16 I CA -0.303 61.013 61.300 0.027 0.000 1.397 16 I CB 0.925 38.934 38.000 0.016 0.000 1.414 16 I HN -0.093 nan 8.210 nan 0.000 0.566 17 T N 3.388 117.957 114.554 0.026 0.000 2.860 17 T HA 0.134 4.484 4.350 0.000 0.000 0.299 17 T C 1.237 175.942 174.700 0.007 0.000 1.045 17 T CA -0.789 61.326 62.100 0.024 0.000 1.071 17 T CB 1.505 70.394 68.868 0.036 0.000 0.985 17 T HN 0.443 nan 8.240 nan 0.000 0.537 18 V N 1.889 121.807 119.914 0.006 0.000 2.332 18 V HA -0.170 3.950 4.120 0.000 0.000 0.248 18 V C 2.843 178.926 176.094 -0.018 0.000 1.055 18 V CA 2.304 64.601 62.300 -0.005 0.000 1.038 18 V CB -0.922 30.900 31.823 -0.001 0.000 0.651 18 V HN 1.042 nan 8.190 nan 0.000 0.450 19 K N 0.198 120.590 120.400 -0.013 0.000 2.009 19 K HA -0.179 4.141 4.320 0.000 0.000 0.210 19 K C 2.169 178.731 176.600 -0.063 0.000 1.049 19 K CA 1.863 58.132 56.287 -0.029 0.000 0.929 19 K CB -0.697 31.801 32.500 -0.004 0.000 0.714 19 K HN 0.486 nan 8.250 nan 0.000 0.440 20 G N 1.392 110.166 108.800 -0.044 0.000 2.422 20 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 20 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 20 G C 1.401 176.255 174.900 -0.077 0.000 1.146 20 G CA 0.853 45.914 45.100 -0.065 0.000 0.769 20 G HN 0.318 nan 8.290 nan 0.000 0.547 21 L N 0.620 121.812 121.223 -0.052 0.000 2.005 21 L HA 0.045 4.385 4.340 0.000 0.000 0.207 21 L C 2.669 179.499 176.870 -0.068 0.000 1.072 21 L CA 1.874 56.685 54.840 -0.048 0.000 0.744 21 L CB -0.547 41.495 42.059 -0.029 0.000 0.895 21 L HN 0.144 nan 8.230 nan 0.000 0.433 22 E N 0.211 120.369 120.200 -0.070 0.000 2.049 22 E HA -0.276 4.074 4.350 0.000 0.000 0.198 22 E C 2.355 178.885 176.600 -0.116 0.000 1.007 22 E CA 2.205 58.558 56.400 -0.078 0.000 0.809 22 E CB -0.575 29.083 29.700 -0.070 0.000 0.749 22 E HN 0.606 nan 8.360 nan 0.000 0.450 23 I N 1.193 121.655 120.570 -0.179 0.000 2.179 23 I HA -0.241 3.929 4.170 0.000 0.000 0.242 23 I C 2.597 178.570 176.117 -0.241 0.000 1.088 23 I CA 1.051 62.172 61.300 -0.298 0.000 1.357 23 I CB -0.437 37.227 38.000 -0.559 0.000 1.051 23 I HN 0.012 nan 8.210 nan 0.000 0.409 24 A N 0.748 123.461 122.820 -0.179 0.000 1.948 24 A HA -0.258 4.062 4.320 0.000 0.000 0.220 24 A C 2.294 179.834 177.584 -0.073 0.000 1.177 24 A CA 1.778 53.754 52.037 -0.102 0.000 0.636 24 A CB -0.517 18.444 19.000 -0.065 0.000 0.815 24 A HN 0.347 nan 8.150 nan 0.000 0.449 25 K N -0.750 119.605 120.400 -0.075 0.000 2.147 25 K HA -0.070 4.251 4.320 0.000 0.000 0.205 25 K C 0.992 177.555 176.600 -0.062 0.000 1.049 25 K CA 1.103 57.353 56.287 -0.060 0.000 0.936 25 K CB 0.012 32.479 32.500 -0.054 0.000 0.722 25 K HN 0.148 nan 8.250 nan 0.000 0.446 26 K N 0.158 120.516 120.400 -0.070 0.000 2.410 26 K HA 0.115 4.435 4.320 0.000 0.000 0.200 26 K C -0.088 176.489 176.600 -0.039 0.000 1.023 26 K CA -0.003 56.250 56.287 -0.056 0.000 1.149 26 K CB -0.090 32.377 32.500 -0.055 0.000 0.859 26 K HN 0.068 nan 8.250 nan 0.000 0.514 27 C N 1.721 121.001 119.300 -0.034 0.000 2.463 27 C HA 0.175 4.635 4.460 0.000 0.000 0.380 27 C C 1.830 176.786 174.990 -0.055 0.000 1.264 27 C CA -0.723 58.301 59.018 0.009 0.000 2.161 27 C CB 0.684 28.459 27.740 0.059 0.000 2.515 27 C HN 0.494 nan 8.230 nan 0.000 0.565 28 D N 0.276 120.634 120.400 -0.070 0.000 2.103 28 D HA -0.032 4.608 4.640 0.000 0.000 0.199 28 D C -0.236 175.752 176.300 -0.521 0.000 0.978 28 D CA 1.794 55.625 54.000 -0.282 0.000 0.829 28 D CB 0.088 40.743 40.800 -0.241 0.000 0.981 28 D HN 0.620 nan 8.370 nan 0.000 0.464 29 Y N -0.550 119.747 120.300 -0.006 0.000 2.462 29 Y HA 0.438 4.988 4.550 0.000 0.000 0.346 29 Y C -0.250 175.605 175.900 -0.075 0.000 0.976 29 Y CA -0.929 57.123 58.100 -0.081 0.000 1.044 29 Y CB 2.399 40.839 38.460 -0.034 0.000 1.230 29 Y HN -0.402 nan 8.280 nan 0.000 0.455 30 V N 4.543 124.410 119.914 -0.078 0.000 2.443 30 V HA 0.453 4.573 4.120 0.000 0.000 0.293 30 V C -0.879 175.108 176.094 -0.177 0.000 1.021 30 V CA -0.983 61.298 62.300 -0.033 0.000 0.848 30 V CB 0.818 32.632 31.823 -0.015 0.000 0.998 30 V HN 0.537 nan 8.190 nan 0.000 0.424 31 F N 2.317 122.355 119.950 0.147 0.000 2.557 31 F HA 0.961 5.488 4.527 0.000 0.000 0.336 31 F C 0.499 176.417 175.800 0.198 0.000 1.058 31 F CA -0.439 57.674 58.000 0.189 0.000 0.988 31 F CB 2.046 41.166 39.000 0.200 0.000 1.275 31 F HN 0.636 nan 8.300 nan 0.000 0.488 32 A N 0.859 123.911 122.820 0.387 0.000 2.586 32 A HA 0.688 5.008 4.320 0.000 0.000 0.291 32 A C -1.882 175.671 177.584 -0.050 0.000 1.062 32 A CA -0.889 51.123 52.037 -0.041 0.000 0.666 32 A CB 1.652 20.541 19.000 -0.185 0.000 1.281 32 A HN 0.751 nan 8.150 nan 0.000 0.421 33 E N -0.750 119.154 120.200 -0.494 0.000 2.314 33 E HA 0.748 5.098 4.350 0.000 0.000 0.272 33 E C -1.563 174.587 176.600 -0.750 0.000 0.884 33 E CA -0.543 55.684 56.400 -0.288 0.000 0.753 33 E CB 1.296 30.945 29.700 -0.085 0.000 1.213 33 E HN 0.386 nan 8.360 nan 0.000 0.432 34 F N 2.115 122.103 119.950 0.064 0.000 2.749 34 F HA 0.252 4.779 4.527 0.000 0.000 0.380 34 F C -0.257 175.625 175.800 0.136 0.000 1.365 34 F CA -0.637 57.390 58.000 0.045 0.000 1.186 34 F CB 0.255 39.299 39.000 0.074 0.000 1.080 34 F HN 0.617 nan 8.300 nan 0.000 0.513 35 Y N -2.723 117.696 120.300 0.199 0.000 2.483 35 Y HA 0.167 4.717 4.550 0.000 0.000 0.258 35 Y C 1.933 177.915 175.900 0.136 0.000 1.083 35 Y CA 0.535 58.743 58.100 0.179 0.000 1.283 35 Y CB -1.032 37.517 38.460 0.147 0.000 1.178 35 Y HN 0.044 nan 8.280 nan 0.000 0.515 36 T N -2.419 112.002 114.554 -0.221 0.000 3.085 36 T HA 0.246 4.596 4.350 0.000 0.000 0.263 36 T C 0.710 175.403 174.700 -0.013 0.000 1.127 36 T CA 0.697 62.725 62.100 -0.121 0.000 1.103 36 T CB -0.174 68.515 68.868 -0.298 0.000 0.921 36 T HN 0.290 nan 8.240 nan 0.000 0.510 37 S N -0.762 114.968 115.700 0.050 0.000 2.655 37 S HA 0.596 5.066 4.470 0.000 0.000 0.266 37 S C -2.558 172.117 174.600 0.124 0.000 1.149 37 S CA -0.964 57.290 58.200 0.090 0.000 0.818 37 S CB 1.142 64.368 63.200 0.043 0.000 1.130 37 S HN 0.403 nan 8.310 nan 0.000 0.476 38 L N 2.267 123.521 121.223 0.051 0.000 2.349 38 L HA 0.690 5.030 4.340 0.000 0.000 0.278 38 L C -1.056 175.792 176.870 -0.038 0.000 0.996 38 L CA -0.154 54.647 54.840 -0.065 0.000 0.825 38 L CB 1.303 43.107 42.059 -0.424 0.000 1.243 38 L HN 0.789 nan 8.230 nan 0.000 0.412 39 M N 5.453 125.035 119.600 -0.031 0.000 2.495 39 M HA 0.324 4.804 4.480 0.000 0.000 0.346 39 M C 1.170 177.348 176.300 -0.204 0.000 1.251 39 M CA -0.319 54.943 55.300 -0.063 0.000 1.249 39 M CB 1.376 33.961 32.600 -0.025 0.000 1.229 39 M HN 0.867 nan 8.290 nan 0.000 0.450 40 A N 1.901 124.603 122.820 -0.196 0.000 2.125 40 A HA 0.034 4.354 4.320 0.000 0.000 0.219 40 A C 1.775 179.024 177.584 -0.559 0.000 1.156 40 A CA 1.667 53.563 52.037 -0.234 0.000 0.671 40 A CB -0.442 18.610 19.000 0.086 0.000 0.794 40 A HN 0.897 nan 8.150 nan 0.000 0.459 41 G N -2.279 105.776 108.800 -1.242 0.000 3.233 41 G HA2 0.390 4.351 3.960 0.000 0.000 0.234 41 G HA3 0.390 4.351 3.960 0.000 0.000 0.234 41 G C 0.337 174.935 174.900 -0.503 0.000 1.137 41 G CA 0.865 45.254 45.100 -1.186 0.000 0.763 41 G HN 0.429 nan 8.290 nan 0.000 0.549 42 T N -0.622 113.712 114.554 -0.367 0.000 2.778 42 T HA 0.647 4.998 4.350 0.000 0.000 0.293 42 T C -0.675 173.902 174.700 -0.204 0.000 1.144 42 T CA 0.210 62.175 62.100 -0.225 0.000 1.010 42 T CB 1.787 70.550 68.868 -0.176 0.000 1.325 42 T HN 0.254 nan 8.240 nan 0.000 0.515 43 T N 0.177 114.627 114.554 -0.173 0.000 2.901 43 T HA 0.514 4.864 4.350 0.000 0.000 0.293 43 T C 0.957 175.537 174.700 -0.200 0.000 1.084 43 T CA -0.704 61.285 62.100 -0.186 0.000 1.008 43 T CB 1.246 70.039 68.868 -0.125 0.000 1.170 43 T HN 0.397 nan 8.240 nan 0.000 0.509 44 L N 2.077 123.157 121.223 -0.238 0.000 2.042 44 L HA 0.183 4.523 4.340 0.000 0.000 0.210 44 L C 2.511 179.327 176.870 -0.090 0.000 1.076 44 L CA 2.807 57.528 54.840 -0.198 0.000 0.749 44 L CB -1.347 40.611 42.059 -0.169 0.000 0.893 44 L HN 0.997 nan 8.230 nan 0.000 0.432 45 G N -0.791 107.963 108.800 -0.077 0.000 2.446 45 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 45 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 45 G C 1.754 176.627 174.900 -0.044 0.000 1.168 45 G CA 0.864 45.934 45.100 -0.049 0.000 0.771 45 G HN 0.416 nan 8.290 nan 0.000 0.551 46 R N -0.137 120.330 120.500 -0.056 0.000 2.081 46 R HA 0.029 4.369 4.340 0.000 0.000 0.235 46 R C 2.624 178.904 176.300 -0.034 0.000 1.131 46 R CA 1.177 57.249 56.100 -0.046 0.000 0.960 46 R CB -0.418 29.847 30.300 -0.058 0.000 0.856 46 R HN 0.405 nan 8.270 nan 0.000 0.436 47 I N 0.951 121.500 120.570 -0.035 0.000 2.142 47 I HA -0.306 3.864 4.170 0.000 0.000 0.240 47 I C 2.538 178.657 176.117 0.003 0.000 1.078 47 I CA 1.450 62.748 61.300 -0.003 0.000 1.343 47 I CB -0.449 37.569 38.000 0.032 0.000 1.046 47 I HN 0.232 nan 8.210 nan 0.000 0.405 48 Q N 0.798 120.597 119.800 -0.001 0.000 2.077 48 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 48 Q C 2.299 178.291 176.000 -0.013 0.000 0.989 48 Q CA 1.970 57.772 55.803 -0.003 0.000 0.853 48 Q CB -0.278 28.456 28.738 -0.007 0.000 0.907 48 Q HN 0.412 nan 8.270 nan 0.000 0.418 49 K N 0.594 120.983 120.400 -0.017 0.000 2.103 49 K HA -0.200 4.120 4.320 0.000 0.000 0.207 49 K C 2.064 178.654 176.600 -0.017 0.000 1.048 49 K CA 1.034 57.310 56.287 -0.018 0.000 0.930 49 K CB -0.122 32.366 32.500 -0.020 0.000 0.716 49 K HN 0.112 nan 8.250 nan 0.000 0.444 50 L N 0.946 122.160 121.223 -0.015 0.000 2.093 50 L HA -0.045 4.295 4.340 0.000 0.000 0.208 50 L C 1.785 178.646 176.870 -0.015 0.000 1.085 50 L CA 1.508 56.340 54.840 -0.013 0.000 0.755 50 L CB -0.092 41.961 42.059 -0.009 0.000 0.904 50 L HN 0.187 nan 8.230 nan 0.000 0.435 51 I N -0.197 120.364 120.570 -0.015 0.000 3.035 51 I HA 0.218 4.389 4.170 0.000 0.000 0.271 51 I C 1.473 177.574 176.117 -0.027 0.000 1.190 51 I CA 0.890 62.178 61.300 -0.020 0.000 1.472 51 I CB -0.265 37.727 38.000 -0.014 0.000 1.116 51 I HN 0.390 nan 8.210 nan 0.000 0.443 52 G N 1.483 110.268 108.800 -0.025 0.000 2.212 52 G HA2 -0.203 3.757 3.960 0.000 0.000 0.255 52 G HA3 -0.203 3.757 3.960 0.000 0.000 0.255 52 G C 0.078 174.955 174.900 -0.039 0.000 1.062 52 G CA -0.093 44.988 45.100 -0.031 0.000 0.815 52 G HN 0.210 nan 8.290 nan 0.000 0.497 53 K N -0.489 119.890 120.400 -0.036 0.000 2.533 53 K HA 0.424 4.744 4.320 0.000 0.000 0.272 53 K C -0.269 176.309 176.600 -0.037 0.000 0.985 53 K CA -0.857 55.402 56.287 -0.047 0.000 0.876 53 K CB 1.646 34.113 32.500 -0.055 0.000 1.452 53 K HN 0.319 nan 8.250 nan 0.000 0.439 54 E N 1.312 121.485 120.200 -0.046 0.000 2.283 54 E HA 0.361 4.712 4.350 0.000 0.000 0.278 54 E C -0.345 176.231 176.600 -0.041 0.000 1.027 54 E CA -0.367 56.012 56.400 -0.034 0.000 0.843 54 E CB 1.108 30.787 29.700 -0.035 0.000 1.062 54 E HN 0.289 nan 8.360 nan 0.000 0.401 55 I N 2.697 123.260 120.570 -0.011 0.000 2.362 55 I HA 0.257 4.427 4.170 0.000 0.000 0.289 55 I C 0.133 176.262 176.117 0.020 0.000 0.994 55 I CA -0.629 60.674 61.300 0.005 0.000 1.158 55 I CB 1.398 39.448 38.000 0.084 0.000 1.315 55 I HN 0.273 nan 8.210 nan 0.000 0.451 56 R N 6.409 126.879 120.500 -0.050 0.000 2.205 56 R HA 0.408 4.748 4.340 0.000 0.000 0.342 56 R C -1.102 175.314 176.300 0.193 0.000 1.058 56 R CA -0.448 55.667 56.100 0.024 0.000 0.904 56 R CB 0.730 30.975 30.300 -0.092 0.000 1.089 56 R HN 0.448 nan 8.270 nan 0.000 0.471 57 V N 6.955 127.003 119.914 0.224 0.000 2.508 57 V HA 0.147 4.267 4.120 0.000 0.000 0.281 57 V C 0.514 176.785 176.094 0.295 0.000 1.041 57 V CA -0.088 62.393 62.300 0.302 0.000 1.016 57 V CB 1.040 33.069 31.823 0.343 0.000 0.984 57 V HN 0.656 nan 8.190 nan 0.000 0.478 58 L N 4.552 125.978 121.223 0.339 0.000 2.334 58 L HA 0.599 4.939 4.340 0.000 0.000 0.272 58 L C 0.599 177.673 176.870 0.339 0.000 1.020 58 L CA -0.302 54.728 54.840 0.316 0.000 0.812 58 L CB 2.076 44.338 42.059 0.339 0.000 1.264 58 L HN 0.780 nan 8.230 nan 0.000 0.439 59 S N 0.903 116.742 115.700 0.232 0.000 2.707 59 S HA 0.331 4.801 4.470 0.000 0.000 0.276 59 S C 0.909 175.510 174.600 0.001 0.000 1.179 59 S CA -0.633 57.652 58.200 0.142 0.000 0.992 59 S CB 1.536 64.766 63.200 0.051 0.000 1.030 59 S HN 0.716 nan 8.310 nan 0.000 0.554 60 R N 0.389 120.605 120.500 -0.473 0.000 2.091 60 R HA -0.146 4.194 4.340 0.000 0.000 0.238 60 R C 2.236 178.415 176.300 -0.202 0.000 1.136 60 R CA 1.924 57.577 56.100 -0.746 0.000 0.959 60 R CB -0.541 29.212 30.300 -0.912 0.000 0.856 60 R HN 0.924 nan 8.270 nan 0.000 0.437 61 E N 0.093 120.214 120.200 -0.131 0.000 2.077 61 E HA -0.202 4.148 4.350 0.000 0.000 0.193 61 E C 1.321 177.920 176.600 -0.001 0.000 0.989 61 E CA 1.614 57.982 56.400 -0.053 0.000 0.800 61 E CB 0.014 29.688 29.700 -0.043 0.000 0.746 61 E HN 0.368 nan 8.360 nan 0.000 0.452 62 D N 0.100 120.515 120.400 0.025 0.000 2.106 62 D HA -0.172 4.468 4.640 0.000 0.000 0.191 62 D C 2.090 178.437 176.300 0.078 0.000 0.997 62 D CA 1.383 55.412 54.000 0.048 0.000 0.834 62 D CB -0.274 40.573 40.800 0.079 0.000 0.956 62 D HN 0.131 nan 8.370 nan 0.000 0.448 63 V N 1.432 121.433 119.914 0.145 0.000 2.223 63 V HA -0.219 3.901 4.120 0.000 0.000 0.244 63 V C 2.337 178.507 176.094 0.127 0.000 1.045 63 V CA 1.766 64.189 62.300 0.205 0.000 1.000 63 V CB -0.557 31.460 31.823 0.324 0.000 0.635 63 V HN 0.180 nan 8.190 nan 0.000 0.445 64 E N -0.212 120.041 120.200 0.089 0.000 2.204 64 E HA -0.142 4.208 4.350 0.000 0.000 0.195 64 E C 2.042 178.659 176.600 0.028 0.000 0.990 64 E CA 1.142 57.569 56.400 0.046 0.000 0.821 64 E CB -0.054 29.660 29.700 0.023 0.000 0.750 64 E HN 0.533 nan 8.360 nan 0.000 0.477 65 L N -0.810 120.428 121.223 0.026 0.000 2.500 65 L HA 0.119 4.459 4.340 0.000 0.000 0.219 65 L C 0.786 177.666 176.870 0.016 0.000 1.057 65 L CA 0.458 55.306 54.840 0.013 0.000 0.854 65 L CB 0.165 42.222 42.059 -0.002 0.000 1.078 65 L HN -0.029 nan 8.230 nan 0.000 0.480 66 N N -0.989 117.724 118.700 0.023 0.000 2.351 66 N HA 0.080 4.820 4.740 0.000 0.000 0.254 66 N C 0.859 176.349 175.510 -0.033 0.000 1.241 66 N CA -0.209 52.835 53.050 -0.010 0.000 0.883 66 N CB 0.495 38.962 38.487 -0.032 0.000 1.202 66 N HN -0.003 nan 8.380 nan 0.000 0.512 67 F N 2.991 122.850 119.950 -0.152 0.000 2.069 67 F HA -0.214 4.313 4.527 0.000 0.000 0.298 67 F C 2.534 178.190 175.800 -0.240 0.000 1.113 67 F CA 1.649 59.503 58.000 -0.243 0.000 1.214 67 F CB 0.146 39.008 39.000 -0.230 0.000 0.978 67 F HN 0.182 nan 8.300 nan 0.000 0.474 68 E N -0.302 119.873 120.200 -0.041 0.000 2.401 68 E HA -0.206 4.144 4.350 0.000 0.000 0.199 68 E C 1.158 177.656 176.600 -0.170 0.000 1.023 68 E CA 1.531 57.864 56.400 -0.113 0.000 0.859 68 E CB -1.054 28.634 29.700 -0.019 0.000 0.780 68 E HN 0.635 nan 8.360 nan 0.000 0.523 69 N N -0.023 118.574 118.700 -0.172 0.000 2.454 69 N HA 0.200 4.940 4.740 0.000 0.000 0.177 69 N C 1.824 177.207 175.510 -0.212 0.000 1.049 69 N CA 0.173 53.131 53.050 -0.154 0.000 0.887 69 N CB 0.377 38.805 38.487 -0.098 0.000 1.095 69 N HN 0.077 nan 8.380 nan 0.000 0.446 70 I N -0.158 120.225 120.570 -0.310 0.000 2.729 70 I HA -0.025 4.145 4.170 0.000 0.000 0.256 70 I C 1.662 177.389 176.117 -0.650 0.000 1.115 70 I CA 0.525 61.600 61.300 -0.375 0.000 1.446 70 I CB 0.213 38.011 38.000 -0.337 0.000 1.176 70 I HN -0.079 nan 8.210 nan 0.000 0.446 71 V N 0.831 120.161 119.914 -0.974 0.000 2.403 71 V HA -0.064 4.056 4.120 0.000 0.000 0.239 71 V C 2.293 177.951 176.094 -0.726 0.000 1.041 71 V CA 0.834 62.404 62.300 -1.217 0.000 1.051 71 V CB -0.434 30.304 31.823 -1.809 0.000 0.704 71 V HN 0.253 nan 8.190 nan 0.000 0.472 72 L N 0.290 121.117 121.223 -0.659 0.000 2.051 72 L HA -0.180 4.160 4.340 0.000 0.000 0.214 72 L C 0.027 176.759 176.870 -0.231 0.000 1.076 72 L CA 1.991 56.618 54.840 -0.354 0.000 0.758 72 L CB -2.139 39.780 42.059 -0.235 0.000 0.890 72 L HN 0.356 nan 8.230 nan 0.000 0.433 73 P HA -0.194 nan 4.420 nan 0.000 0.216 73 P C 1.934 179.153 177.300 -0.135 0.000 1.150 73 P CA 1.429 64.436 63.100 -0.155 0.000 0.843 73 P CB 0.066 31.672 31.700 -0.156 0.000 0.787 74 L N -1.478 119.643 121.223 -0.171 0.000 2.156 74 L HA -0.026 4.314 4.340 0.000 0.000 0.208 74 L C 2.082 178.932 176.870 -0.033 0.000 1.095 74 L CA 0.889 55.653 54.840 -0.126 0.000 0.770 74 L CB -0.907 41.026 42.059 -0.209 0.000 0.914 74 L HN -0.084 nan 8.230 nan 0.000 0.439 75 A N -0.671 122.108 122.820 -0.068 0.000 2.258 75 A HA -0.062 4.258 4.320 0.000 0.000 0.206 75 A C 1.928 179.499 177.584 -0.022 0.000 1.222 75 A CA 0.791 52.807 52.037 -0.034 0.000 0.822 75 A CB -0.271 18.679 19.000 -0.084 0.000 0.804 75 A HN 0.163 nan 8.150 nan 0.000 0.483 76 K N -0.473 119.915 120.400 -0.021 0.000 2.244 76 K HA 0.070 4.390 4.320 0.000 0.000 0.200 76 K C 0.897 177.502 176.600 0.008 0.000 1.052 76 K CA 0.738 57.018 56.287 -0.012 0.000 0.980 76 K CB 0.239 32.724 32.500 -0.025 0.000 0.838 76 K HN 0.443 nan 8.250 nan 0.000 0.481 77 E N 0.321 120.536 120.200 0.024 0.000 2.399 77 E HA 0.129 4.479 4.350 0.000 0.000 0.205 77 E C 0.337 176.976 176.600 0.065 0.000 0.906 77 E CA 0.213 56.637 56.400 0.040 0.000 0.998 77 E CB 0.389 30.115 29.700 0.043 0.000 1.002 77 E HN 0.207 nan 8.360 nan 0.000 0.501 78 N N 1.066 119.825 118.700 0.099 0.000 2.531 78 N HA 0.238 4.978 4.740 0.000 0.000 0.290 78 N C -0.927 174.649 175.510 0.110 0.000 1.257 78 N CA -0.532 52.596 53.050 0.130 0.000 0.863 78 N CB 0.995 39.645 38.487 0.272 0.000 1.320 78 N HN -0.210 nan 8.380 nan 0.000 0.538 79 D N 0.416 120.882 120.400 0.110 0.000 2.274 79 D HA 0.399 5.039 4.640 0.000 0.000 0.239 79 D C -0.717 175.687 176.300 0.174 0.000 1.104 79 D CA -0.071 54.000 54.000 0.118 0.000 0.840 79 D CB 1.249 42.131 40.800 0.137 0.000 1.100 79 D HN 0.045 nan 8.370 nan 0.000 0.477 80 V N 1.571 121.587 119.914 0.169 0.000 2.628 80 V HA 0.825 4.945 4.120 0.000 0.000 0.306 80 V C -0.020 176.216 176.094 0.236 0.000 1.045 80 V CA -0.934 61.499 62.300 0.222 0.000 0.905 80 V CB 1.791 33.725 31.823 0.185 0.000 0.997 80 V HN 0.642 nan 8.190 nan 0.000 0.436 81 A N 3.803 126.781 122.820 0.265 0.000 2.350 81 A HA 0.878 5.199 4.320 0.000 0.000 0.324 81 A C -1.369 176.397 177.584 0.303 0.000 1.118 81 A CA -0.401 51.783 52.037 0.246 0.000 0.783 81 A CB 1.205 20.304 19.000 0.165 0.000 1.236 81 A HN 0.799 nan 8.150 nan 0.000 0.457 82 F N 3.571 123.537 119.950 0.027 0.000 2.496 82 F HA 0.618 5.145 4.527 0.000 0.000 0.341 82 F C -1.128 174.674 175.800 0.003 0.000 1.134 82 F CA -1.314 56.698 58.000 0.019 0.000 0.968 82 F CB 0.870 39.814 39.000 -0.093 0.000 1.205 82 F HN 0.469 nan 8.300 nan 0.000 0.436 83 L N 5.080 126.091 121.223 -0.353 0.000 2.360 83 L HA 0.794 5.134 4.340 0.000 0.000 0.271 83 L C 0.151 176.584 176.870 -0.728 0.000 1.057 83 L CA -0.704 53.894 54.840 -0.403 0.000 0.803 83 L CB 1.793 43.739 42.059 -0.189 0.000 1.207 83 L HN 0.722 nan 8.230 nan 0.000 0.445 84 T N -0.720 113.533 114.554 -0.502 0.000 2.868 84 T HA 0.570 4.920 4.350 0.000 0.000 0.306 84 T C -2.941 171.618 174.700 -0.234 0.000 1.224 84 T CA -1.994 59.818 62.100 -0.480 0.000 1.012 84 T CB 2.243 70.891 68.868 -0.366 0.000 1.221 84 T HN 0.183 nan 8.240 nan 0.000 0.499 85 P HA 0.450 nan 4.420 nan 0.000 0.272 85 P C 1.233 178.527 177.300 -0.010 0.000 1.240 85 P CA 1.220 64.309 63.100 -0.017 0.000 0.791 85 P CB 0.036 31.757 31.700 0.034 0.000 0.978 86 G N 1.167 109.987 108.800 0.033 0.000 2.627 86 G HA2 -0.256 3.704 3.960 0.000 0.000 0.312 86 G HA3 -0.256 3.704 3.960 0.000 0.000 0.312 86 G C -0.404 174.521 174.900 0.043 0.000 1.299 86 G CA 0.268 45.396 45.100 0.047 0.000 0.989 86 G HN 0.685 nan 8.290 nan 0.000 0.547 87 D N 1.691 122.123 120.400 0.054 0.000 2.198 87 D HA 0.378 5.018 4.640 0.000 0.000 0.245 87 D C -0.541 175.784 176.300 0.041 0.000 1.079 87 D CA -1.353 52.692 54.000 0.075 0.000 0.854 87 D CB 1.816 42.687 40.800 0.118 0.000 1.148 87 D HN 0.090 nan 8.370 nan 0.000 0.456 88 P HA -0.115 nan 4.420 nan 0.000 0.217 88 P C 1.252 178.599 177.300 0.079 0.000 1.148 88 P CA 0.931 64.077 63.100 0.075 0.000 0.828 88 P CB 0.393 32.147 31.700 0.089 0.000 0.783 89 L N -1.452 119.778 121.223 0.011 0.000 2.640 89 L HA 0.175 4.515 4.340 0.000 0.000 0.230 89 L C 0.601 177.419 176.870 -0.086 0.000 1.123 89 L CA -0.217 54.596 54.840 -0.046 0.000 0.900 89 L CB 0.312 42.338 42.059 -0.055 0.000 1.146 89 L HN -0.291 nan 8.230 nan 0.000 0.484 90 V N 1.546 121.412 119.914 -0.081 0.000 2.385 90 V HA 0.440 4.560 4.120 0.000 0.000 0.269 90 V C 1.054 177.010 176.094 -0.231 0.000 1.043 90 V CA -0.048 62.172 62.300 -0.134 0.000 0.906 90 V CB 0.763 32.551 31.823 -0.059 0.000 0.995 90 V HN 0.415 nan 8.190 nan 0.000 0.467 91 A N 3.731 126.366 122.820 -0.308 0.000 2.822 91 A HA -0.144 4.176 4.320 0.000 0.000 0.287 91 A C 0.651 178.008 177.584 -0.379 0.000 1.479 91 A CA 1.232 52.990 52.037 -0.465 0.000 0.779 91 A CB -2.054 16.350 19.000 -0.993 0.000 1.022 91 A HN 1.457 nan 8.150 nan 0.000 0.532 92 T N -4.603 109.765 114.554 -0.311 0.000 2.838 92 T HA 0.719 5.069 4.350 0.000 0.000 0.292 92 T C 0.536 175.059 174.700 -0.296 0.000 1.113 92 T CA 0.450 62.324 62.100 -0.377 0.000 1.008 92 T CB 1.593 70.105 68.868 -0.594 0.000 1.259 92 T HN 1.375 nan 8.240 nan 0.000 0.520 93 T N -1.663 112.707 114.554 -0.306 0.000 3.186 93 T HA 0.190 4.540 4.350 0.000 0.000 0.257 93 T C 0.895 175.544 174.700 -0.085 0.000 1.029 93 T CA -0.189 61.816 62.100 -0.157 0.000 0.916 93 T CB -0.578 68.237 68.868 -0.087 0.000 1.041 93 T HN 0.671 nan 8.240 nan 0.000 0.562 94 H N 1.589 120.602 119.070 -0.095 0.000 2.489 94 H HA 0.264 4.820 4.556 0.000 0.000 0.293 94 H C 2.444 177.615 175.328 -0.262 0.000 1.066 94 H CA 0.692 56.666 56.048 -0.124 0.000 1.305 94 H CB -0.581 29.158 29.762 -0.039 0.000 1.386 94 H HN 0.604 nan 8.280 nan 0.000 0.551 95 A N 0.928 123.674 122.820 -0.123 0.000 1.940 95 A HA -0.186 4.134 4.320 0.000 0.000 0.219 95 A C 2.336 179.811 177.584 -0.181 0.000 1.176 95 A CA 1.635 53.551 52.037 -0.203 0.000 0.631 95 A CB -0.252 18.662 19.000 -0.142 0.000 0.814 95 A HN 0.360 nan 8.150 nan 0.000 0.446 96 E N 0.367 120.494 120.200 -0.120 0.000 2.268 96 E HA -0.128 4.222 4.350 0.000 0.000 0.195 96 E C 1.764 178.305 176.600 -0.098 0.000 0.995 96 E CA 0.735 57.080 56.400 -0.091 0.000 0.836 96 E CB -0.235 29.426 29.700 -0.065 0.000 0.763 96 E HN 0.697 nan 8.360 nan 0.000 0.491 97 L N 0.041 121.174 121.223 -0.150 0.000 2.275 97 L HA -0.095 4.245 4.340 0.000 0.000 0.215 97 L C 2.663 179.547 176.870 0.024 0.000 1.119 97 L CA 0.761 55.500 54.840 -0.168 0.000 0.790 97 L CB -0.314 41.483 42.059 -0.437 0.000 0.919 97 L HN 0.006 nan 8.230 nan 0.000 0.443 98 R N 0.161 120.617 120.500 -0.073 0.000 2.115 98 R HA -0.061 4.279 4.340 0.000 0.000 0.230 98 R C 2.222 178.535 176.300 0.021 0.000 1.111 98 R CA 1.072 57.174 56.100 0.004 0.000 0.976 98 R CB -0.236 29.974 30.300 -0.151 0.000 0.870 98 R HN 0.371 nan 8.270 nan 0.000 0.445 99 I N 0.533 121.093 120.570 -0.016 0.000 2.252 99 I HA -0.242 3.928 4.170 0.000 0.000 0.245 99 I C 2.337 178.465 176.117 0.018 0.000 1.102 99 I CA 1.276 62.572 61.300 -0.008 0.000 1.385 99 I CB -0.248 37.739 38.000 -0.022 0.000 1.064 99 I HN 0.126 nan 8.210 nan 0.000 0.414 100 R N 0.931 121.453 120.500 0.036 0.000 2.081 100 R HA -0.115 4.225 4.340 0.000 0.000 0.235 100 R C 2.489 178.837 176.300 0.080 0.000 1.131 100 R CA 1.426 57.563 56.100 0.061 0.000 0.960 100 R CB -0.484 29.877 30.300 0.101 0.000 0.856 100 R HN 0.352 nan 8.270 nan 0.000 0.436 101 A N 1.818 124.713 122.820 0.123 0.000 1.858 101 A HA -0.230 4.090 4.320 0.000 0.000 0.216 101 A C 2.120 179.735 177.584 0.052 0.000 1.190 101 A CA 1.590 53.696 52.037 0.114 0.000 0.617 101 A CB -0.442 18.670 19.000 0.188 0.000 0.827 101 A HN 0.234 nan 8.150 nan 0.000 0.443 102 K N -0.433 119.990 120.400 0.039 0.000 2.002 102 K HA -0.162 4.158 4.320 0.000 0.000 0.209 102 K C 2.211 178.815 176.600 0.006 0.000 1.048 102 K CA 1.537 57.831 56.287 0.011 0.000 0.930 102 K CB -0.244 32.255 32.500 -0.001 0.000 0.714 102 K HN 0.408 nan 8.250 nan 0.000 0.438 103 R N -0.318 120.186 120.500 0.008 0.000 2.200 103 R HA -0.093 4.247 4.340 0.000 0.000 0.234 103 R C 1.779 178.079 176.300 0.000 0.000 1.127 103 R CA 0.998 57.099 56.100 0.002 0.000 0.989 103 R CB -0.117 30.185 30.300 0.003 0.000 0.869 103 R HN 0.233 nan 8.270 nan 0.000 0.459 104 A N -0.010 122.812 122.820 0.003 0.000 2.307 104 A HA 0.278 4.598 4.320 0.000 0.000 0.218 104 A C 1.139 178.717 177.584 -0.010 0.000 1.228 104 A CA 0.472 52.504 52.037 -0.007 0.000 0.857 104 A CB 0.181 19.173 19.000 -0.012 0.000 0.897 104 A HN 0.361 nan 8.150 nan 0.000 0.495 105 G N -0.873 107.924 108.800 -0.005 0.000 2.225 105 G HA2 -0.143 3.817 3.960 0.000 0.000 0.264 105 G HA3 -0.143 3.817 3.960 0.000 0.000 0.264 105 G C -0.121 174.776 174.900 -0.004 0.000 1.060 105 G CA 0.280 45.377 45.100 -0.005 0.000 0.833 105 G HN 0.924 nan 8.290 nan 0.000 0.498 106 V N 0.173 120.087 119.914 -0.000 0.000 2.487 106 V HA 0.498 4.618 4.120 0.000 0.000 0.298 106 V C 0.136 176.235 176.094 0.008 0.000 1.028 106 V CA -1.349 60.951 62.300 0.001 0.000 0.860 106 V CB 1.935 33.753 31.823 -0.008 0.000 0.991 106 V HN 0.288 nan 8.190 nan 0.000 0.427 107 E N 2.774 122.981 120.200 0.011 0.000 2.338 107 E HA 0.416 4.766 4.350 0.000 0.000 0.272 107 E C -0.011 176.594 176.600 0.008 0.000 1.029 107 E CA 0.068 56.464 56.400 -0.007 0.000 0.872 107 E CB 1.746 31.477 29.700 0.051 0.000 1.015 107 E HN 0.845 nan 8.360 nan 0.000 0.417 108 S N 2.448 118.104 115.700 -0.072 0.000 2.542 108 S HA 0.691 5.162 4.470 0.000 0.000 0.293 108 S C -1.050 173.466 174.600 -0.141 0.000 1.089 108 S CA -0.781 57.453 58.200 0.057 0.000 0.961 108 S CB 0.885 64.267 63.200 0.303 0.000 1.062 108 S HN 0.326 nan 8.310 nan 0.000 0.483 109 Y N 0.109 120.466 120.300 0.095 0.000 2.512 109 Y HA 0.646 5.196 4.550 0.000 0.000 0.348 109 Y C -0.517 175.554 175.900 0.286 0.000 0.990 109 Y CA -1.144 57.050 58.100 0.157 0.000 1.033 109 Y CB 2.179 40.738 38.460 0.166 0.000 1.259 109 Y HN 0.612 nan 8.280 nan 0.000 0.461 110 V N 4.827 124.912 119.914 0.286 0.000 2.409 110 V HA 0.414 4.534 4.120 0.000 0.000 0.291 110 V C -0.667 175.403 176.094 -0.041 0.000 1.020 110 V CA -0.724 61.642 62.300 0.110 0.000 0.848 110 V CB 1.397 33.151 31.823 -0.116 0.000 0.990 110 V HN 0.472 nan 8.190 nan 0.000 0.430 111 I N 4.707 125.268 120.570 -0.016 0.000 2.359 111 I HA 0.414 4.584 4.170 0.000 0.000 0.284 111 I C 0.538 176.592 176.117 -0.106 0.000 1.018 111 I CA -0.465 60.811 61.300 -0.041 0.000 1.173 111 I CB 0.597 38.610 38.000 0.022 0.000 1.326 111 I HN 0.592 nan 8.210 nan 0.000 0.462 112 H N 4.438 123.555 119.070 0.079 0.000 2.660 112 H HA 0.643 5.199 4.556 0.000 0.000 0.374 112 H C 0.109 175.464 175.328 0.046 0.000 1.291 112 H CA -0.217 55.865 56.048 0.058 0.000 1.437 112 H CB 1.417 31.209 29.762 0.050 0.000 1.509 112 H HN 0.735 nan 8.280 nan 0.000 0.614 113 A N 1.255 124.182 122.820 0.178 0.000 2.609 113 A HA 0.396 4.716 4.320 0.000 0.000 0.291 113 A C -2.711 174.932 177.584 0.098 0.000 1.096 113 A CA -1.581 50.520 52.037 0.106 0.000 0.684 113 A CB 1.154 20.197 19.000 0.071 0.000 1.282 113 A HN 0.426 nan 8.150 nan 0.000 0.412 114 P HA 0.166 nan 4.420 nan 0.000 0.264 114 P C -0.172 177.172 177.300 0.074 0.000 1.193 114 P CA 0.623 63.762 63.100 0.065 0.000 0.763 114 P CB 1.011 32.743 31.700 0.053 0.000 0.810 115 S N 2.415 118.164 115.700 0.080 0.000 2.578 115 S HA 0.297 4.767 4.470 0.000 0.000 0.301 115 S C 1.079 175.742 174.600 0.104 0.000 1.091 115 S CA -0.802 57.461 58.200 0.105 0.000 1.032 115 S CB 0.805 64.086 63.200 0.134 0.000 1.064 115 S HN 0.291 nan 8.310 nan 0.000 0.508 116 I N 3.873 124.524 120.570 0.135 0.000 2.454 116 I HA -0.024 4.146 4.170 0.000 0.000 0.254 116 I C 1.604 177.767 176.117 0.077 0.000 1.156 116 I CA 1.579 62.944 61.300 0.109 0.000 1.433 116 I CB -0.614 37.489 38.000 0.171 0.000 1.082 116 I HN 0.886 nan 8.210 nan 0.000 0.432 117 Y N 0.829 121.148 120.300 0.030 0.000 2.207 117 Y HA -0.262 4.288 4.550 0.000 0.000 0.287 117 Y C 2.735 178.546 175.900 -0.148 0.000 1.156 117 Y CA 1.873 59.944 58.100 -0.047 0.000 1.182 117 Y CB -0.401 38.087 38.460 0.046 0.000 0.979 117 Y HN 0.423 nan 8.280 nan 0.000 0.521 118 S N -1.146 114.511 115.700 -0.071 0.000 2.492 118 S HA 0.180 4.650 4.470 0.000 0.000 0.218 118 S C 2.023 176.525 174.600 -0.162 0.000 1.016 118 S CA 0.201 58.306 58.200 -0.158 0.000 0.916 118 S CB -0.411 62.765 63.200 -0.040 0.000 0.791 118 S HN 0.344 nan 8.310 nan 0.000 0.513 119 A N 2.206 124.961 122.820 -0.109 0.000 2.172 119 A HA 0.117 4.437 4.320 0.000 0.000 0.216 119 A C 2.289 179.783 177.584 -0.151 0.000 1.154 119 A CA 1.226 53.205 52.037 -0.096 0.000 0.701 119 A CB -1.148 17.825 19.000 -0.045 0.000 0.789 119 A HN 1.098 nan 8.150 nan 0.000 0.465 120 V N -1.963 117.797 119.914 -0.256 0.000 2.688 120 V HA -0.130 3.990 4.120 0.000 0.000 0.256 120 V C 2.135 178.094 176.094 -0.224 0.000 1.084 120 V CA 1.836 63.959 62.300 -0.295 0.000 1.103 120 V CB -1.791 29.671 31.823 -0.601 0.000 0.688 120 V HN 0.388 nan 8.190 nan 0.000 0.480 121 G N 0.245 108.917 108.800 -0.213 0.000 2.462 121 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 121 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 121 G C 1.514 176.308 174.900 -0.177 0.000 1.121 121 G CA 1.000 46.002 45.100 -0.162 0.000 0.758 121 G HN 0.606 nan 8.290 nan 0.000 0.559 122 I N 1.783 122.273 120.570 -0.133 0.000 2.916 122 I HA -0.101 4.069 4.170 0.000 0.000 0.267 122 I C 2.715 178.769 176.117 -0.104 0.000 1.263 122 I CA 1.570 62.820 61.300 -0.085 0.000 1.471 122 I CB 0.031 38.017 38.000 -0.024 0.000 1.089 122 I HN 0.291 nan 8.210 nan 0.000 0.468 123 T N -2.722 111.735 114.554 -0.162 0.000 3.160 123 T HA 0.175 4.525 4.350 0.000 0.000 0.257 123 T C 1.563 176.047 174.700 -0.360 0.000 1.147 123 T CA 0.539 62.563 62.100 -0.127 0.000 1.064 123 T CB 0.121 68.929 68.868 -0.101 0.000 0.949 123 T HN 0.536 nan 8.240 nan 0.000 0.526 124 G N 1.124 109.442 108.800 -0.804 0.000 2.225 124 G HA2 -0.226 3.735 3.960 0.000 0.000 0.254 124 G HA3 -0.226 3.735 3.960 0.000 0.000 0.254 124 G C -0.021 174.609 174.900 -0.450 0.000 0.988 124 G CA 0.126 44.558 45.100 -1.113 0.000 0.625 124 G HN 0.629 nan 8.290 nan 0.000 0.527 125 L N 2.227 123.272 121.223 -0.296 0.000 2.319 125 L HA 0.375 4.715 4.340 0.000 0.000 0.280 125 L C 0.694 177.562 176.870 -0.003 0.000 1.099 125 L CA -1.212 53.484 54.840 -0.240 0.000 0.828 125 L CB 0.486 42.347 42.059 -0.331 0.000 1.150 125 L HN 0.116 nan 8.230 nan 0.000 0.442 126 H N 4.029 123.067 119.070 -0.053 0.000 3.107 126 H HA -0.057 4.499 4.556 0.000 0.000 0.301 126 H C 0.971 176.289 175.328 -0.015 0.000 0.981 126 H CA 0.261 56.233 56.048 -0.127 0.000 1.443 126 H CB 0.746 30.249 29.762 -0.432 0.000 1.479 126 H HN 0.615 nan 8.280 nan 0.000 0.564 127 I N 4.065 124.734 120.570 0.165 0.000 2.454 127 I HA -0.307 3.863 4.170 0.000 0.000 0.254 127 I C 1.711 177.932 176.117 0.173 0.000 1.156 127 I CA 1.018 62.400 61.300 0.137 0.000 1.433 127 I CB -0.021 37.943 38.000 -0.062 0.000 1.082 127 I HN 0.631 nan 8.210 nan 0.000 0.432 128 Y N 0.028 120.412 120.300 0.139 0.000 2.516 128 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 128 Y C 1.808 177.773 175.900 0.108 0.000 1.131 128 Y CA 0.469 58.625 58.100 0.092 0.000 1.281 128 Y CB -0.856 37.619 38.460 0.024 0.000 1.013 128 Y HN -0.040 nan 8.280 nan 0.000 0.554 129 K N 0.130 120.251 120.400 -0.465 0.000 2.458 129 K HA 0.114 4.434 4.320 0.000 0.000 0.194 129 K C -0.797 175.609 176.600 -0.323 0.000 1.024 129 K CA -0.235 55.774 56.287 -0.462 0.000 1.108 129 K CB -0.077 31.987 32.500 -0.728 0.000 0.846 129 K HN 0.121 nan 8.250 nan 0.000 0.518 130 F N 0.521 120.392 119.950 -0.132 0.000 2.399 130 F HA 0.222 4.749 4.527 0.000 0.000 0.342 130 F C 1.427 177.214 175.800 -0.022 0.000 1.106 130 F CA -0.284 57.684 58.000 -0.053 0.000 1.196 130 F CB 0.992 39.947 39.000 -0.076 0.000 1.163 130 F HN -0.039 nan 8.300 nan 0.000 0.547 131 G N 1.951 110.818 108.800 0.112 0.000 2.849 131 G HA2 0.234 4.194 3.960 0.000 0.000 0.174 131 G HA3 0.234 4.194 3.960 0.000 0.000 0.174 131 G C -0.774 174.218 174.900 0.155 0.000 1.370 131 G CA -0.831 44.328 45.100 0.097 0.000 1.040 131 G HN 0.531 nan 8.290 nan 0.000 0.582 132 K N -0.073 120.397 120.400 0.117 0.000 2.485 132 K HA 0.209 4.529 4.320 0.000 0.000 0.277 132 K C -0.097 176.596 176.600 0.155 0.000 0.990 132 K CA 0.121 56.486 56.287 0.131 0.000 0.994 132 K CB 0.130 32.688 32.500 0.097 0.000 0.906 132 K HN 0.293 nan 8.250 nan 0.000 0.488 133 S N 0.919 116.731 115.700 0.187 0.000 2.690 133 S HA 0.773 5.243 4.470 0.000 0.000 0.291 133 S C -0.879 173.838 174.600 0.194 0.000 1.138 133 S CA -0.697 57.613 58.200 0.183 0.000 1.013 133 S CB 1.784 65.133 63.200 0.249 0.000 1.053 133 S HN 0.772 nan 8.310 nan 0.000 0.539 134 A N 0.715 123.645 122.820 0.183 0.000 2.583 134 A HA 0.829 5.149 4.320 0.000 0.000 0.289 134 A C -1.081 176.657 177.584 0.258 0.000 1.151 134 A CA -0.719 51.452 52.037 0.224 0.000 0.695 134 A CB 1.350 20.473 19.000 0.205 0.000 1.290 134 A HN 0.583 nan 8.150 nan 0.000 0.419 135 T N 0.792 115.480 114.554 0.223 0.000 2.841 135 T HA 0.504 4.854 4.350 0.000 0.000 0.285 135 T C -0.915 173.761 174.700 -0.039 0.000 0.991 135 T CA -0.287 61.902 62.100 0.149 0.000 0.966 135 T CB 1.322 70.283 68.868 0.155 0.000 0.962 135 T HN 0.615 nan 8.240 nan 0.000 0.438 136 V N 3.334 123.082 119.914 -0.276 0.000 2.372 136 V HA 0.560 4.680 4.120 0.000 0.000 0.261 136 V C 0.618 176.487 176.094 -0.374 0.000 1.055 136 V CA -0.655 61.223 62.300 -0.704 0.000 0.930 136 V CB 0.127 31.509 31.823 -0.734 0.000 1.031 136 V HN 1.053 nan 8.190 nan 0.000 0.479 137 A N 4.998 127.714 122.820 -0.173 0.000 2.310 137 A HA 0.700 5.020 4.320 0.000 0.000 0.299 137 A C -0.614 176.930 177.584 -0.067 0.000 1.147 137 A CA -0.480 51.521 52.037 -0.059 0.000 0.818 137 A CB 0.257 19.319 19.000 0.102 0.000 1.096 137 A HN 0.646 nan 8.150 nan 0.000 0.495 138 Y N 1.981 122.254 120.300 -0.045 0.000 2.610 138 Y HA 0.231 4.781 4.550 0.000 0.000 0.332 138 Y C -1.761 174.084 175.900 -0.090 0.000 1.201 138 Y CA -0.651 57.401 58.100 -0.080 0.000 1.465 138 Y CB -0.116 38.316 38.460 -0.048 0.000 1.283 138 Y HN 0.480 nan 8.280 nan 0.000 0.563 139 P HA 0.142 nan 4.420 nan 0.000 0.274 139 P C -1.176 176.155 177.300 0.051 0.000 1.231 139 P CA -0.484 62.543 63.100 -0.122 0.000 0.790 139 P CB 0.592 32.027 31.700 -0.442 0.000 0.951 140 E N 1.254 121.537 120.200 0.138 0.000 2.274 140 E HA 0.530 4.880 4.350 0.000 0.000 0.269 140 E C 0.175 176.867 176.600 0.153 0.000 0.891 140 E CA -0.962 55.510 56.400 0.120 0.000 0.784 140 E CB 1.065 30.830 29.700 0.109 0.000 1.225 140 E HN 0.587 nan 8.360 nan 0.000 0.412 141 G N 4.453 113.316 108.800 0.105 0.000 2.527 141 G HA2 -0.408 3.552 3.960 0.000 0.000 0.268 141 G HA3 -0.408 3.552 3.960 0.000 0.000 0.268 141 G C 0.305 175.294 174.900 0.147 0.000 1.175 141 G CA 0.408 45.575 45.100 0.112 0.000 0.962 141 G HN 0.695 nan 8.290 nan 0.000 0.560 142 N N -0.284 118.519 118.700 0.171 0.000 2.412 142 N HA 0.085 4.825 4.740 0.000 0.000 0.184 142 N C 0.557 176.213 175.510 0.244 0.000 1.101 142 N CA 0.060 53.217 53.050 0.178 0.000 0.881 142 N CB 0.305 38.878 38.487 0.144 0.000 0.969 142 N HN 0.490 nan 8.380 nan 0.000 0.459 143 W N 1.464 122.818 121.300 0.090 0.000 2.388 143 W HA 0.203 4.863 4.660 0.000 0.000 0.308 143 W C -1.376 175.230 176.519 0.146 0.000 1.263 143 W CA -0.210 57.196 57.345 0.101 0.000 1.286 143 W CB 0.167 29.663 29.460 0.060 0.000 1.294 143 W HN -0.084 nan 8.180 nan 0.000 0.493 144 F N 9.226 128.873 119.950 -0.505 0.000 2.434 144 F HA 0.378 4.905 4.527 0.000 0.000 0.367 144 F C -1.956 173.529 175.800 -0.526 0.000 1.093 144 F CA -2.827 54.962 58.000 -0.350 0.000 1.085 144 F CB 0.587 39.460 39.000 -0.212 0.000 1.322 144 F HN 0.132 nan 8.300 nan 0.000 0.452 145 P HA 0.172 nan 4.420 nan 0.000 0.265 145 P C 0.236 177.475 177.300 -0.100 0.000 1.193 145 P CA 0.337 63.361 63.100 -0.127 0.000 0.765 145 P CB 0.822 32.599 31.700 0.128 0.000 0.823 146 T N -3.524 110.868 114.554 -0.271 0.000 3.131 146 T HA 0.004 4.354 4.350 0.000 0.000 0.283 146 T C 1.537 175.934 174.700 -0.506 0.000 0.906 146 T CA 0.437 62.226 62.100 -0.518 0.000 0.882 146 T CB -0.734 67.950 68.868 -0.307 0.000 1.208 146 T HN 0.292 nan 8.240 nan 0.000 0.561 147 S N 2.509 118.065 115.700 -0.240 0.000 2.392 147 S HA -0.286 4.185 4.470 0.000 0.000 0.232 147 S C 1.978 176.566 174.600 -0.020 0.000 1.041 147 S CA 1.584 59.746 58.200 -0.064 0.000 1.026 147 S CB -1.408 61.822 63.200 0.050 0.000 0.845 147 S HN 0.820 nan 8.310 nan 0.000 0.465 148 Y N 0.199 120.563 120.300 0.105 0.000 2.315 148 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 148 Y C 2.270 178.226 175.900 0.094 0.000 1.154 148 Y CA 0.520 58.672 58.100 0.086 0.000 1.229 148 Y CB -1.329 37.165 38.460 0.057 0.000 0.980 148 Y HN 0.320 nan 8.280 nan 0.000 0.540 149 Y N 1.916 122.102 120.300 -0.191 0.000 2.145 149 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 149 Y C 1.869 177.767 175.900 -0.003 0.000 1.145 149 Y CA 2.020 60.080 58.100 -0.067 0.000 1.148 149 Y CB -0.392 37.954 38.460 -0.191 0.000 0.981 149 Y HN 0.127 nan 8.280 nan 0.000 0.507 150 D N -0.611 119.865 120.400 0.127 0.000 2.178 150 D HA -0.152 4.488 4.640 0.000 0.000 0.202 150 D C 2.370 178.680 176.300 0.016 0.000 0.974 150 D CA 1.317 55.356 54.000 0.065 0.000 0.841 150 D CB -0.268 40.586 40.800 0.090 0.000 0.953 150 D HN 0.325 nan 8.370 nan 0.000 0.478 151 V N 1.453 121.395 119.914 0.046 0.000 2.343 151 V HA -0.224 3.896 4.120 0.000 0.000 0.247 151 V C 2.540 178.644 176.094 0.017 0.000 1.051 151 V CA 1.110 63.441 62.300 0.052 0.000 1.036 151 V CB -0.356 31.526 31.823 0.098 0.000 0.654 151 V HN 0.174 nan 8.190 nan 0.000 0.451 152 I N -0.179 120.385 120.570 -0.009 0.000 2.179 152 I HA -0.288 3.882 4.170 0.000 0.000 0.242 152 I C 2.578 178.650 176.117 -0.075 0.000 1.088 152 I CA 1.930 63.208 61.300 -0.038 0.000 1.357 152 I CB -0.464 37.502 38.000 -0.057 0.000 1.051 152 I HN 0.271 nan 8.210 nan 0.000 0.409 153 K N 1.157 121.475 120.400 -0.135 0.000 2.009 153 K HA -0.279 4.042 4.320 0.000 0.000 0.210 153 K C 2.159 178.730 176.600 -0.048 0.000 1.049 153 K CA 1.976 58.196 56.287 -0.112 0.000 0.929 153 K CB -0.146 32.279 32.500 -0.124 0.000 0.714 153 K HN 0.279 nan 8.250 nan 0.000 0.440 154 E N 0.090 120.275 120.200 -0.026 0.000 2.085 154 E HA -0.231 4.119 4.350 0.000 0.000 0.194 154 E C 1.663 178.256 176.600 -0.012 0.000 0.994 154 E CA 1.370 57.766 56.400 -0.007 0.000 0.801 154 E CB 0.051 29.757 29.700 0.011 0.000 0.743 154 E HN 0.332 nan 8.360 nan 0.000 0.453 155 N N 0.414 119.105 118.700 -0.015 0.000 2.109 155 N HA -0.109 4.631 4.740 0.000 0.000 0.188 155 N C 1.763 177.245 175.510 -0.047 0.000 1.034 155 N CA 1.352 54.386 53.050 -0.027 0.000 0.846 155 N CB -0.565 37.909 38.487 -0.022 0.000 1.010 155 N HN 0.240 nan 8.380 nan 0.000 0.425 156 A N 1.383 124.177 122.820 -0.044 0.000 1.948 156 A HA -0.184 4.136 4.320 0.000 0.000 0.220 156 A C 2.088 179.646 177.584 -0.043 0.000 1.177 156 A CA 1.549 53.558 52.037 -0.046 0.000 0.636 156 A CB -0.593 18.384 19.000 -0.039 0.000 0.815 156 A HN 0.369 nan 8.150 nan 0.000 0.449 157 E N -0.723 119.456 120.200 -0.035 0.000 2.153 157 E HA -0.138 4.213 4.350 0.000 0.000 0.194 157 E C 1.851 178.434 176.600 -0.029 0.000 0.988 157 E CA 0.853 57.237 56.400 -0.027 0.000 0.811 157 E CB -0.074 29.616 29.700 -0.018 0.000 0.746 157 E HN 0.515 nan 8.360 nan 0.000 0.466 158 R N -0.601 119.878 120.500 -0.034 0.000 2.320 158 R HA 0.085 4.425 4.340 0.000 0.000 0.211 158 R C 0.998 177.262 176.300 -0.060 0.000 0.931 158 R CA 0.555 56.633 56.100 -0.036 0.000 1.071 158 R CB 0.618 30.901 30.300 -0.027 0.000 1.025 158 R HN 0.218 nan 8.270 nan 0.000 0.495 159 G N 1.603 110.358 108.800 -0.075 0.000 2.155 159 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 159 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 159 G C 0.126 174.906 174.900 -0.201 0.000 0.983 159 G CA 0.132 45.167 45.100 -0.109 0.000 0.676 159 G HN 0.198 nan 8.290 nan 0.000 0.528 160 L N 0.810 121.916 121.223 -0.195 0.000 2.379 160 L HA 0.531 4.871 4.340 0.000 0.000 0.269 160 L C 0.869 177.552 176.870 -0.311 0.000 1.084 160 L CA -1.413 53.241 54.840 -0.309 0.000 0.802 160 L CB 0.732 42.691 42.059 -0.167 0.000 1.175 160 L HN 0.108 nan 8.230 nan 0.000 0.448 161 H N 0.442 119.277 119.070 -0.391 0.000 2.551 161 H HA 0.288 4.844 4.556 0.000 0.000 0.358 161 H C -0.543 174.555 175.328 -0.384 0.000 1.151 161 H CA -0.334 55.370 56.048 -0.573 0.000 1.374 161 H CB 1.016 30.003 29.762 -1.292 0.000 1.473 161 H HN 0.428 nan 8.280 nan 0.000 0.574 162 T N 3.222 117.721 114.554 -0.092 0.000 2.809 162 T HA 0.240 4.590 4.350 0.000 0.000 0.284 162 T C -0.002 174.763 174.700 0.107 0.000 0.992 162 T CA -0.702 61.423 62.100 0.040 0.000 0.957 162 T CB 1.046 69.932 68.868 0.031 0.000 0.942 162 T HN 0.232 nan 8.240 nan 0.000 0.439 163 L N 5.025 126.361 121.223 0.187 0.000 2.276 163 L HA 0.562 4.902 4.340 0.000 0.000 0.286 163 L C -1.115 175.668 176.870 -0.145 0.000 1.061 163 L CA -0.271 54.587 54.840 0.030 0.000 0.807 163 L CB 0.245 42.231 42.059 -0.122 0.000 1.177 163 L HN 0.604 nan 8.230 nan 0.000 0.429 164 L N 6.492 127.616 121.223 -0.165 0.000 2.301 164 L HA 0.390 4.730 4.340 0.000 0.000 0.278 164 L C -0.632 176.149 176.870 -0.149 0.000 1.022 164 L CA -0.492 54.264 54.840 -0.139 0.000 0.854 164 L CB 0.482 42.484 42.059 -0.095 0.000 1.226 164 L HN 0.459 nan 8.230 nan 0.000 0.429 165 F N 3.262 123.214 119.950 0.004 0.000 2.506 165 F HA 0.207 4.734 4.527 0.000 0.000 0.351 165 F C 0.564 176.329 175.800 -0.059 0.000 1.136 165 F CA 0.162 58.160 58.000 -0.005 0.000 1.298 165 F CB 0.413 39.419 39.000 0.011 0.000 1.145 165 F HN 0.217 nan 8.300 nan 0.000 0.593 166 L N 2.055 123.360 121.223 0.138 0.000 2.331 166 L HA 0.340 4.680 4.340 0.000 0.000 0.275 166 L C -0.010 176.848 176.870 -0.020 0.000 1.022 166 L CA -1.218 53.614 54.840 -0.014 0.000 0.812 166 L CB 1.286 43.329 42.059 -0.026 0.000 1.257 166 L HN 0.455 nan 8.230 nan 0.000 0.435 167 D N 1.618 121.923 120.400 -0.159 0.000 2.390 167 D HA 0.337 4.977 4.640 0.000 0.000 0.236 167 D C -0.600 175.713 176.300 0.022 0.000 1.189 167 D CA 0.591 54.519 54.000 -0.119 0.000 0.887 167 D CB 0.779 41.391 40.800 -0.312 0.000 1.198 167 D HN 0.215 nan 8.370 nan 0.000 0.444 168 I N 1.886 122.523 120.570 0.112 0.000 2.656 168 I HA 0.231 4.401 4.170 0.000 0.000 0.292 168 I C -0.200 175.989 176.117 0.119 0.000 1.144 168 I CA -0.774 60.621 61.300 0.158 0.000 1.038 168 I CB 2.075 40.206 38.000 0.218 0.000 1.244 168 I HN -0.043 nan 8.210 nan 0.000 0.420 169 K N 4.538 124.945 120.400 0.012 0.000 3.029 169 K HA 0.417 4.737 4.320 0.000 0.000 0.169 169 K C 0.529 177.064 176.600 -0.109 0.000 1.090 169 K CA -0.293 55.980 56.287 -0.023 0.000 0.883 169 K CB 1.485 33.956 32.500 -0.050 0.000 1.080 169 K HN 0.788 nan 8.250 nan 0.000 0.613 170 A N 1.294 124.112 122.820 -0.002 0.000 1.903 170 A HA -0.226 4.094 4.320 0.000 0.000 0.219 170 A C 1.875 179.481 177.584 0.037 0.000 1.191 170 A CA 1.731 53.805 52.037 0.060 0.000 0.638 170 A CB -0.185 18.969 19.000 0.257 0.000 0.823 170 A HN 0.620 nan 8.150 nan 0.000 0.451 171 E N -0.500 119.721 120.200 0.036 0.000 2.209 171 E HA -0.182 4.168 4.350 0.000 0.000 0.196 171 E C 1.392 177.985 176.600 -0.011 0.000 0.993 171 E CA 1.353 57.767 56.400 0.025 0.000 0.819 171 E CB -0.100 29.606 29.700 0.009 0.000 0.745 171 E HN 0.636 nan 8.360 nan 0.000 0.477 172 K N 0.011 120.378 120.400 -0.055 0.000 2.387 172 K HA 0.186 4.506 4.320 0.000 0.000 0.198 172 K C -0.121 176.408 176.600 -0.118 0.000 1.022 172 K CA -0.155 56.084 56.287 -0.080 0.000 1.128 172 K CB 0.473 32.911 32.500 -0.104 0.000 0.853 172 K HN -0.032 nan 8.250 nan 0.000 0.523 173 R N 0.816 121.228 120.500 -0.147 0.000 3.405 173 R HA -0.173 4.168 4.340 0.000 0.000 0.258 173 R C -0.551 175.478 176.300 -0.452 0.000 1.030 173 R CA 0.499 56.470 56.100 -0.216 0.000 0.691 173 R CB -1.603 28.699 30.300 0.004 0.000 1.093 173 R HN 0.315 nan 8.270 nan 0.000 0.448 174 M N 1.082 120.318 119.600 -0.606 0.000 2.167 174 M HA 0.323 4.803 4.480 0.000 0.000 0.333 174 M C -1.221 174.733 176.300 -0.577 0.000 1.030 174 M CA -0.581 54.459 55.300 -0.433 0.000 0.963 174 M CB 1.011 33.472 32.600 -0.232 0.000 1.589 174 M HN 0.049 nan 8.290 nan 0.000 0.431 175 Y N 4.515 124.894 120.300 0.132 0.000 2.332 175 Y HA 0.354 4.905 4.550 0.000 0.000 0.326 175 Y C 0.056 175.993 175.900 0.062 0.000 0.978 175 Y CA -0.828 57.328 58.100 0.092 0.000 1.205 175 Y CB 1.314 39.790 38.460 0.026 0.000 1.131 175 Y HN 0.640 nan 8.280 nan 0.000 0.462 176 M N 4.268 123.943 119.600 0.126 0.000 2.261 176 M HA 0.067 4.547 4.480 0.000 0.000 0.350 176 M C 0.214 176.483 176.300 -0.052 0.000 1.343 176 M CA 0.588 55.858 55.300 -0.051 0.000 1.003 176 M CB 0.417 32.751 32.600 -0.443 0.000 1.848 176 M HN 0.870 nan 8.290 nan 0.000 0.456 177 T N 2.337 116.884 114.554 -0.012 0.000 2.881 177 T HA 0.604 4.954 4.350 0.000 0.000 0.278 177 T C 1.002 175.799 174.700 0.162 0.000 0.982 177 T CA -0.453 61.651 62.100 0.006 0.000 0.989 177 T CB 1.404 70.351 68.868 0.132 0.000 1.058 177 T HN 0.741 nan 8.240 nan 0.000 0.529 178 A N 1.415 124.467 122.820 0.387 0.000 1.933 178 A HA -0.094 4.226 4.320 0.000 0.000 0.218 178 A C 2.116 179.838 177.584 0.230 0.000 1.175 178 A CA 1.764 53.929 52.037 0.214 0.000 0.628 178 A CB -1.379 17.655 19.000 0.057 0.000 0.814 178 A HN 0.910 nan 8.150 nan 0.000 0.444 179 N N 0.425 119.327 118.700 0.336 0.000 2.069 179 N HA -0.175 4.565 4.740 0.000 0.000 0.191 179 N C 1.598 177.215 175.510 0.179 0.000 1.031 179 N CA 1.814 55.028 53.050 0.273 0.000 0.852 179 N CB -0.347 38.285 38.487 0.241 0.000 1.018 179 N HN 0.671 nan 8.380 nan 0.000 0.423 180 E N 0.320 120.605 120.200 0.141 0.000 2.110 180 E HA -0.105 4.245 4.350 0.000 0.000 0.193 180 E C 2.000 178.620 176.600 0.034 0.000 0.988 180 E CA 0.954 57.413 56.400 0.098 0.000 0.804 180 E CB -0.149 29.612 29.700 0.102 0.000 0.745 180 E HN 0.452 nan 8.360 nan 0.000 0.458 181 A N 1.270 124.084 122.820 -0.010 0.000 1.898 181 A HA -0.171 4.150 4.320 0.000 0.000 0.216 181 A C 2.179 179.720 177.584 -0.072 0.000 1.181 181 A CA 1.259 53.231 52.037 -0.108 0.000 0.620 181 A CB -0.413 18.509 19.000 -0.131 0.000 0.819 181 A HN 0.121 nan 8.150 nan 0.000 0.442 182 M N -0.735 118.905 119.600 0.066 0.000 2.117 182 M HA -0.147 4.333 4.480 0.000 0.000 0.262 182 M C 2.075 178.506 176.300 0.218 0.000 1.065 182 M CA 1.356 56.779 55.300 0.206 0.000 1.114 182 M CB -0.435 32.379 32.600 0.357 0.000 1.361 182 M HN 0.386 nan 8.290 nan 0.000 0.408 183 E N 0.631 120.935 120.200 0.174 0.000 2.051 183 E HA -0.163 4.187 4.350 0.000 0.000 0.192 183 E C 2.104 178.810 176.600 0.176 0.000 0.991 183 E CA 1.272 57.778 56.400 0.175 0.000 0.799 183 E CB -0.495 29.294 29.700 0.149 0.000 0.748 183 E HN 0.537 nan 8.360 nan 0.000 0.449 184 L N 0.558 121.864 121.223 0.139 0.000 2.042 184 L HA -0.197 4.143 4.340 0.000 0.000 0.210 184 L C 2.675 179.697 176.870 0.254 0.000 1.076 184 L CA 0.843 55.808 54.840 0.209 0.000 0.749 184 L CB -0.400 41.712 42.059 0.090 0.000 0.893 184 L HN 0.111 nan 8.230 nan 0.000 0.432 185 L N -0.735 120.543 121.223 0.092 0.000 2.083 185 L HA -0.239 4.101 4.340 0.000 0.000 0.209 185 L C 2.480 179.471 176.870 0.202 0.000 1.083 185 L CA 1.097 55.945 54.840 0.014 0.000 0.752 185 L CB -0.308 41.245 42.059 -0.844 0.000 0.899 185 L HN 0.267 nan 8.230 nan 0.000 0.433 186 L N -0.540 120.858 121.223 0.293 0.000 2.083 186 L HA -0.240 4.100 4.340 0.000 0.000 0.209 186 L C 2.592 179.571 176.870 0.182 0.000 1.083 186 L CA 1.367 56.402 54.840 0.325 0.000 0.752 186 L CB -0.412 41.817 42.059 0.284 0.000 0.899 186 L HN 0.222 nan 8.230 nan 0.000 0.433 187 K N -0.477 120.015 120.400 0.153 0.000 2.057 187 K HA -0.122 4.198 4.320 0.000 0.000 0.206 187 K C 1.995 178.550 176.600 -0.076 0.000 1.050 187 K CA 1.197 57.515 56.287 0.052 0.000 0.935 187 K CB -0.161 32.410 32.500 0.119 0.000 0.715 187 K HN 0.123 nan 8.250 nan 0.000 0.439 188 V N 1.418 121.313 119.914 -0.031 0.000 2.427 188 V HA -0.217 3.904 4.120 0.000 0.000 0.248 188 V C 2.300 178.172 176.094 -0.370 0.000 1.051 188 V CA 1.905 64.055 62.300 -0.251 0.000 1.048 188 V CB -0.451 31.239 31.823 -0.222 0.000 0.666 188 V HN 0.335 nan 8.190 nan 0.000 0.456 189 E N 1.099 121.248 120.200 -0.085 0.000 2.031 189 E HA -0.276 4.074 4.350 0.000 0.000 0.193 189 E C 2.052 178.638 176.600 -0.023 0.000 0.994 189 E CA 1.834 58.270 56.400 0.059 0.000 0.800 189 E CB -0.656 29.233 29.700 0.315 0.000 0.752 189 E HN 0.576 nan 8.360 nan 0.000 0.447 190 D N -0.993 119.401 120.400 -0.010 0.000 2.265 190 D HA -0.167 4.473 4.640 0.000 0.000 0.208 190 D C 1.574 177.819 176.300 -0.091 0.000 0.977 190 D CA 0.891 54.872 54.000 -0.031 0.000 0.871 190 D CB 0.099 40.887 40.800 -0.020 0.000 0.925 190 D HN 0.249 nan 8.370 nan 0.000 0.485 191 M N -0.025 119.475 119.600 -0.167 0.000 2.325 191 M HA 0.005 4.485 4.480 0.000 0.000 0.265 191 M C 1.887 178.071 176.300 -0.194 0.000 1.094 191 M CA 0.990 56.166 55.300 -0.206 0.000 1.161 191 M CB -0.043 32.374 32.600 -0.304 0.000 1.358 191 M HN -0.073 nan 8.290 nan 0.000 0.446 192 K N 0.022 120.274 120.400 -0.247 0.000 2.308 192 K HA 0.083 4.403 4.320 0.000 0.000 0.197 192 K C 0.003 176.567 176.600 -0.060 0.000 1.049 192 K CA -0.007 56.165 56.287 -0.192 0.000 0.991 192 K CB 0.349 32.642 32.500 -0.345 0.000 0.836 192 K HN 0.193 nan 8.250 nan 0.000 0.500 193 K N 0.407 120.793 120.400 -0.023 0.000 3.311 193 K HA -0.196 4.124 4.320 0.000 0.000 0.270 193 K C 0.565 177.221 176.600 0.093 0.000 0.927 193 K CA 0.224 56.539 56.287 0.048 0.000 0.706 193 K CB -1.864 30.644 32.500 0.014 0.000 1.418 193 K HN 0.478 nan 8.250 nan 0.000 0.459 194 G N -0.255 108.663 108.800 0.197 0.000 3.088 194 G HA2 0.353 4.313 3.960 0.000 0.000 0.217 194 G HA3 0.353 4.313 3.960 0.000 0.000 0.217 194 G C 1.088 176.068 174.900 0.134 0.000 1.159 194 G CA 0.380 45.589 45.100 0.182 0.000 0.760 194 G HN 0.852 nan 8.290 nan 0.000 0.550 195 G N -0.804 108.081 108.800 0.142 0.000 2.176 195 G HA2 -0.321 3.640 3.960 0.000 0.000 0.253 195 G HA3 -0.321 3.640 3.960 0.000 0.000 0.253 195 G C 1.121 176.061 174.900 0.068 0.000 0.979 195 G CA 0.522 45.672 45.100 0.083 0.000 0.641 195 G HN 0.466 nan 8.290 nan 0.000 0.530 196 V N -0.996 118.972 119.914 0.090 0.000 2.331 196 V HA 0.380 4.500 4.120 0.000 0.000 0.242 196 V C 1.040 177.194 176.094 0.100 0.000 1.034 196 V CA 1.881 64.158 62.300 -0.038 0.000 1.027 196 V CB -0.159 31.385 31.823 -0.466 0.000 0.667 196 V HN 0.393 nan 8.190 nan 0.000 0.457 197 F N 1.381 121.362 119.950 0.050 0.000 2.496 197 F HA 0.582 5.109 4.527 0.000 0.000 0.341 197 F C 0.071 175.943 175.800 0.121 0.000 1.134 197 F CA -0.311 57.746 58.000 0.095 0.000 0.968 197 F CB 1.346 40.441 39.000 0.158 0.000 1.205 197 F HN 0.147 nan 8.300 nan 0.000 0.436 198 T N 0.302 114.750 114.554 -0.178 0.000 2.716 198 T HA 0.278 4.628 4.350 0.000 0.000 0.286 198 T C 0.535 175.128 174.700 -0.179 0.000 1.052 198 T CA -0.726 61.327 62.100 -0.078 0.000 1.024 198 T CB 1.432 70.286 68.868 -0.023 0.000 1.349 198 T HN 0.326 nan 8.240 nan 0.000 0.525 199 D N 0.440 120.798 120.400 -0.070 0.000 2.265 199 D HA -0.073 4.567 4.640 0.000 0.000 0.208 199 D C 0.861 177.118 176.300 -0.072 0.000 0.977 199 D CA 1.136 55.103 54.000 -0.055 0.000 0.871 199 D CB 0.025 40.811 40.800 -0.022 0.000 0.925 199 D HN 0.538 nan 8.370 nan 0.000 0.485 200 D N -0.053 120.285 120.400 -0.103 0.000 2.349 200 D HA -0.004 4.636 4.640 0.000 0.000 0.214 200 D C 0.188 176.491 176.300 0.005 0.000 1.063 200 D CA 0.220 54.146 54.000 -0.124 0.000 0.847 200 D CB 0.335 41.035 40.800 -0.168 0.000 0.933 200 D HN 0.009 nan 8.370 nan 0.000 0.513 201 T N 2.097 116.592 114.554 -0.097 0.000 2.834 201 T HA 0.040 4.390 4.350 0.000 0.000 0.298 201 T C 0.483 175.160 174.700 -0.039 0.000 0.966 201 T CA -0.149 61.870 62.100 -0.135 0.000 1.141 201 T CB 1.061 69.664 68.868 -0.441 0.000 0.905 201 T HN -0.075 nan 8.240 nan 0.000 0.535 202 M N 5.674 125.281 119.600 0.011 0.000 2.162 202 M HA 0.396 4.876 4.480 0.000 0.000 0.356 202 M C -0.502 175.732 176.300 -0.110 0.000 1.303 202 M CA -0.463 54.777 55.300 -0.101 0.000 1.116 202 M CB 0.149 32.653 32.600 -0.159 0.000 1.632 202 M HN 0.552 nan 8.290 nan 0.000 0.469 203 V N 3.984 123.831 119.914 -0.113 0.000 3.141 203 V HA 0.879 4.999 4.120 0.000 0.000 0.312 203 V C -1.044 174.988 176.094 -0.104 0.000 1.157 203 V CA -0.871 61.390 62.300 -0.065 0.000 1.041 203 V CB 2.058 33.898 31.823 0.029 0.000 1.071 203 V HN 0.562 nan 8.190 nan 0.000 0.441 204 V N 1.452 121.300 119.914 -0.109 0.000 2.656 204 V HA 0.654 4.774 4.120 0.000 0.000 0.307 204 V C -0.485 175.498 176.094 -0.185 0.000 1.051 204 V CA -0.492 61.721 62.300 -0.144 0.000 0.893 204 V CB 1.872 33.611 31.823 -0.139 0.000 0.999 204 V HN 0.812 nan 8.190 nan 0.000 0.426 205 V N 5.551 125.296 119.914 -0.282 0.000 2.448 205 V HA 0.548 4.668 4.120 0.000 0.000 0.295 205 V C -0.717 175.177 176.094 -0.334 0.000 1.025 205 V CA -0.593 61.449 62.300 -0.430 0.000 0.859 205 V CB 1.736 32.963 31.823 -0.994 0.000 0.988 205 V HN 0.650 nan 8.190 nan 0.000 0.431 206 L N 5.144 126.212 121.223 -0.259 0.000 2.343 206 L HA 0.930 5.270 4.340 0.000 0.000 0.278 206 L C -0.125 176.637 176.870 -0.181 0.000 0.996 206 L CA -0.286 54.445 54.840 -0.182 0.000 0.831 206 L CB 1.334 43.322 42.059 -0.119 0.000 1.232 206 L HN 0.736 nan 8.230 nan 0.000 0.413 207 A N 4.559 127.264 122.820 -0.192 0.000 2.343 207 A HA 0.776 5.097 4.320 0.000 0.000 0.316 207 A C 0.048 177.600 177.584 -0.053 0.000 1.104 207 A CA -0.612 51.332 52.037 -0.155 0.000 0.768 207 A CB 0.667 19.434 19.000 -0.389 0.000 1.213 207 A HN 0.800 nan 8.150 nan 0.000 0.456 208 R N -0.260 120.264 120.500 0.039 0.000 3.267 208 R HA -0.181 4.159 4.340 0.000 0.000 0.254 208 R C 0.497 176.715 176.300 -0.137 0.000 0.993 208 R CA 0.501 56.595 56.100 -0.010 0.000 0.670 208 R CB -2.229 28.031 30.300 -0.067 0.000 1.125 208 R HN 1.413 nan 8.270 nan 0.000 0.434 209 A N 0.109 122.899 122.820 -0.051 0.000 2.466 209 A HA 0.458 4.778 4.320 0.000 0.000 0.238 209 A C 1.738 179.291 177.584 -0.053 0.000 1.074 209 A CA 0.951 52.952 52.037 -0.061 0.000 0.774 209 A CB 0.185 19.172 19.000 -0.021 0.000 1.015 209 A HN 1.104 nan 8.150 nan 0.000 0.498 210 G N 0.076 108.839 108.800 -0.061 0.000 2.258 210 G HA2 -0.191 3.769 3.960 0.000 0.000 0.233 210 G HA3 -0.191 3.769 3.960 0.000 0.000 0.233 210 G C 0.777 175.628 174.900 -0.082 0.000 1.006 210 G CA 0.991 46.091 45.100 -0.001 0.000 0.620 210 G HN 2.180 nan 8.290 nan 0.000 0.511 211 S N 0.362 115.810 115.700 -0.419 0.000 2.655 211 S HA 0.698 5.168 4.470 0.000 0.000 0.265 211 S C 1.421 175.875 174.600 -0.244 0.000 1.240 211 S CA -0.246 57.586 58.200 -0.614 0.000 0.986 211 S CB 1.271 63.695 63.200 -1.293 0.000 0.985 211 S HN 0.263 nan 8.310 nan 0.000 0.562 212 L N 0.655 121.790 121.223 -0.147 0.000 2.217 212 L HA 0.184 4.524 4.340 0.000 0.000 0.211 212 L C 0.489 177.310 176.870 -0.080 0.000 1.107 212 L CA 1.328 56.124 54.840 -0.073 0.000 0.783 212 L CB -1.340 40.703 42.059 -0.027 0.000 0.919 212 L HN 0.695 nan 8.230 nan 0.000 0.442 213 N N 0.474 119.108 118.700 -0.111 0.000 2.757 213 N HA 0.221 4.961 4.740 0.000 0.000 0.296 213 N C -2.342 173.104 175.510 -0.108 0.000 1.874 213 N CA -0.783 52.217 53.050 -0.084 0.000 0.885 213 N CB 1.255 39.710 38.487 -0.053 0.000 1.242 213 N HN 0.183 nan 8.380 nan 0.000 0.488 214 P HA 0.078 nan 4.420 nan 0.000 0.272 214 P C -0.173 177.080 177.300 -0.077 0.000 1.240 214 P CA 0.097 63.120 63.100 -0.128 0.000 0.791 214 P CB 0.886 32.511 31.700 -0.125 0.000 0.978 215 T N 2.124 116.634 114.554 -0.072 0.000 2.728 215 T HA 0.448 4.798 4.350 0.000 0.000 0.296 215 T C 0.299 174.954 174.700 -0.075 0.000 0.940 215 T CA -0.125 61.949 62.100 -0.042 0.000 1.013 215 T CB -0.317 68.549 68.868 -0.004 0.000 0.912 215 T HN 0.210 nan 8.240 nan 0.000 0.484 216 I N 4.633 125.175 120.570 -0.047 0.000 2.420 216 I HA 0.448 4.618 4.170 0.000 0.000 0.282 216 I C 0.127 176.220 176.117 -0.041 0.000 1.019 216 I CA -0.796 60.471 61.300 -0.055 0.000 1.130 216 I CB 0.737 38.731 38.000 -0.009 0.000 1.262 216 I HN 0.227 nan 8.210 nan 0.000 0.454 217 R N 4.460 124.909 120.500 -0.084 0.000 2.750 217 R HA 0.891 5.231 4.340 0.000 0.000 0.281 217 R C -1.097 175.153 176.300 -0.083 0.000 0.972 217 R CA -0.993 55.086 56.100 -0.034 0.000 0.912 217 R CB 2.648 33.015 30.300 0.112 0.000 1.187 217 R HN 0.662 nan 8.270 nan 0.000 0.464 218 A N 0.486 123.270 122.820 -0.059 0.000 2.449 218 A HA 0.891 5.211 4.320 0.000 0.000 0.302 218 A C -0.486 177.018 177.584 -0.132 0.000 1.048 218 A CA -0.138 51.837 52.037 -0.105 0.000 0.708 218 A CB 2.229 21.163 19.000 -0.110 0.000 1.274 218 A HN 0.821 nan 8.150 nan 0.000 0.410 219 G N -0.231 108.451 108.800 -0.197 0.000 2.317 219 G HA2 0.464 4.424 3.960 0.000 0.000 0.293 219 G HA3 0.464 4.424 3.960 0.000 0.000 0.293 219 G C -1.740 172.958 174.900 -0.337 0.000 1.287 219 G CA -0.753 44.150 45.100 -0.328 0.000 0.850 219 G HN 0.681 nan 8.290 nan 0.000 0.515 220 Y N 0.113 120.402 120.300 -0.020 0.000 2.346 220 Y HA 0.363 4.913 4.550 0.000 0.000 0.330 220 Y C 2.064 177.946 175.900 -0.030 0.000 1.178 220 Y CA -0.091 57.981 58.100 -0.047 0.000 1.331 220 Y CB 1.125 39.558 38.460 -0.045 0.000 1.253 220 Y HN 0.246 nan 8.280 nan 0.000 0.529 221 V N 2.950 122.908 119.914 0.075 0.000 2.250 221 V HA -0.410 3.710 4.120 0.000 0.000 0.250 221 V C 2.226 178.377 176.094 0.095 0.000 1.060 221 V CA 2.613 64.939 62.300 0.043 0.000 1.030 221 V CB -0.666 31.093 31.823 -0.107 0.000 0.643 221 V HN 0.947 nan 8.190 nan 0.000 0.445 222 K N 0.072 120.519 120.400 0.078 0.000 2.173 222 K HA -0.282 4.038 4.320 0.000 0.000 0.207 222 K C 1.498 178.148 176.600 0.083 0.000 1.046 222 K CA 2.360 58.689 56.287 0.070 0.000 0.929 222 K CB -0.481 32.042 32.500 0.038 0.000 0.720 222 K HN 0.483 nan 8.250 nan 0.000 0.453 223 D N 0.206 120.673 120.400 0.111 0.000 2.301 223 D HA 0.019 4.660 4.640 0.000 0.000 0.206 223 D C 1.741 178.095 176.300 0.089 0.000 0.979 223 D CA 0.622 54.678 54.000 0.094 0.000 0.874 223 D CB 0.215 41.083 40.800 0.113 0.000 0.968 223 D HN 0.157 nan 8.370 nan 0.000 0.510 224 L N 0.756 122.059 121.223 0.133 0.000 2.463 224 L HA 0.184 4.525 4.340 0.000 0.000 0.219 224 L C 2.142 179.146 176.870 0.224 0.000 1.088 224 L CA 0.259 55.227 54.840 0.213 0.000 0.849 224 L CB -0.112 42.142 42.059 0.325 0.000 1.012 224 L HN -0.067 nan 8.230 nan 0.000 0.468 225 I N -0.393 120.288 120.570 0.184 0.000 2.502 225 I HA -0.331 3.840 4.170 0.000 0.000 0.258 225 I C 1.949 178.141 176.117 0.126 0.000 1.172 225 I CA 1.502 62.915 61.300 0.188 0.000 1.430 225 I CB 0.076 38.176 38.000 0.165 0.000 1.086 225 I HN 0.257 nan 8.210 nan 0.000 0.440 226 R N -0.174 120.356 120.500 0.051 0.000 2.476 226 R HA 0.175 4.515 4.340 0.000 0.000 0.276 226 R C 0.388 176.623 176.300 -0.109 0.000 0.941 226 R CA -0.228 55.871 56.100 -0.003 0.000 1.088 226 R CB 0.332 30.637 30.300 0.009 0.000 1.216 226 R HN 0.338 nan 8.270 nan 0.000 0.533 227 E N 1.586 121.648 120.200 -0.229 0.000 2.390 227 E HA -0.058 4.292 4.350 0.000 0.000 0.261 227 E C -0.889 175.284 176.600 -0.710 0.000 1.076 227 E CA -0.156 55.968 56.400 -0.460 0.000 0.905 227 E CB 0.744 30.101 29.700 -0.572 0.000 0.984 227 E HN -0.112 nan 8.360 nan 0.000 0.427 228 D N 3.008 123.100 120.400 -0.514 0.000 2.347 228 D HA 0.090 4.730 4.640 0.000 0.000 0.235 228 D C -0.567 175.502 176.300 -0.385 0.000 1.149 228 D CA -0.262 53.527 54.000 -0.353 0.000 0.850 228 D CB 0.209 40.927 40.800 -0.137 0.000 1.061 228 D HN 0.322 nan 8.370 nan 0.000 0.487 229 F N 2.648 122.615 119.950 0.028 0.000 2.765 229 F HA 0.390 4.917 4.527 0.000 0.000 0.302 229 F C 1.689 177.461 175.800 -0.046 0.000 1.111 229 F CA 0.428 58.387 58.000 -0.069 0.000 1.359 229 F CB -0.132 38.731 39.000 -0.228 0.000 1.097 229 F HN 0.605 nan 8.300 nan 0.000 0.577 230 G N 0.152 109.061 108.800 0.183 0.000 2.728 230 G HA2 -0.190 3.770 3.960 0.000 0.000 0.294 230 G HA3 -0.190 3.770 3.960 0.000 0.000 0.294 230 G C -0.838 174.258 174.900 0.327 0.000 1.342 230 G CA -1.045 44.166 45.100 0.185 0.000 0.866 230 G HN 0.028 nan 8.290 nan 0.000 0.534 231 D N 1.994 122.543 120.400 0.248 0.000 2.378 231 D HA 0.370 5.010 4.640 0.000 0.000 0.238 231 D C -1.376 175.108 176.300 0.308 0.000 1.180 231 D CA 0.180 54.318 54.000 0.230 0.000 0.895 231 D CB 0.632 41.519 40.800 0.145 0.000 1.192 231 D HN 0.366 nan 8.370 nan 0.000 0.438 232 P HA 0.181 nan 4.420 nan 0.000 0.274 232 P C -2.582 174.743 177.300 0.042 0.000 1.256 232 P CA -1.031 62.039 63.100 -0.050 0.000 0.795 232 P CB -0.066 31.558 31.700 -0.128 0.000 1.038 233 P HA 0.283 nan 4.420 nan 0.000 0.279 233 P C -0.755 176.733 177.300 0.313 0.000 1.252 233 P CA 0.027 63.176 63.100 0.083 0.000 0.811 233 P CB 1.016 32.752 31.700 0.060 0.000 1.035 234 H N -0.189 118.912 119.070 0.051 0.000 2.894 234 H HA 0.673 5.229 4.556 0.000 0.000 0.368 234 H C -0.171 175.155 175.328 -0.002 0.000 1.181 234 H CA -1.126 54.929 56.048 0.012 0.000 1.146 234 H CB 2.330 32.099 29.762 0.011 0.000 1.839 234 H HN 0.375 nan 8.280 nan 0.000 0.557 235 I N -0.230 120.385 120.570 0.076 0.000 2.769 235 I HA 0.485 4.656 4.170 0.000 0.000 0.298 235 I C -1.786 174.295 176.117 -0.060 0.000 1.128 235 I CA -1.204 60.096 61.300 -0.000 0.000 1.031 235 I CB 2.344 40.315 38.000 -0.048 0.000 1.235 235 I HN 0.243 nan 8.210 nan 0.000 0.423 236 L N 5.790 126.972 121.223 -0.067 0.000 2.346 236 L HA 0.711 5.051 4.340 0.000 0.000 0.276 236 L C -1.229 175.610 176.870 -0.052 0.000 1.006 236 L CA -0.342 54.457 54.840 -0.068 0.000 0.817 236 L CB 1.618 43.651 42.059 -0.044 0.000 1.272 236 L HN 0.616 nan 8.230 nan 0.000 0.421 237 I N 5.120 125.665 120.570 -0.042 0.000 2.465 237 I HA 0.398 4.569 4.170 0.000 0.000 0.291 237 I C -0.901 175.204 176.117 -0.019 0.000 1.014 237 I CA -0.900 60.390 61.300 -0.017 0.000 1.093 237 I CB 2.156 40.150 38.000 -0.010 0.000 1.267 237 I HN 0.208 nan 8.210 nan 0.000 0.431 238 V N 8.002 127.917 119.914 0.001 0.000 2.277 238 V HA 0.283 4.404 4.120 0.000 0.000 0.269 238 V C -2.190 173.869 176.094 -0.059 0.000 1.036 238 V CA -1.710 60.600 62.300 0.017 0.000 0.821 238 V CB 0.772 32.656 31.823 0.101 0.000 1.052 238 V HN 0.533 nan 8.190 nan 0.000 0.462 239 P HA 0.220 nan 4.420 nan 0.000 0.269 239 P C 0.575 177.910 177.300 0.058 0.000 1.215 239 P CA 0.370 63.385 63.100 -0.142 0.000 0.780 239 P CB 0.918 32.449 31.700 -0.282 0.000 0.898 240 G N 1.461 110.423 108.800 0.269 0.000 3.022 240 G HA2 0.210 4.170 3.960 0.000 0.000 0.157 240 G HA3 0.210 4.170 3.960 0.000 0.000 0.157 240 G C -0.537 174.367 174.900 0.007 0.000 1.468 240 G CA -0.379 44.728 45.100 0.012 0.000 1.058 240 G HN 0.451 nan 8.290 nan 0.000 0.581 241 K N 0.196 120.558 120.400 -0.063 0.000 2.339 241 K HA 0.333 4.653 4.320 0.000 0.000 0.286 241 K C -0.218 176.367 176.600 -0.026 0.000 1.050 241 K CA -0.144 56.110 56.287 -0.054 0.000 0.956 241 K CB 0.163 32.611 32.500 -0.086 0.000 0.990 241 K HN 0.202 nan 8.250 nan 0.000 0.475 242 L N 3.739 124.955 121.223 -0.012 0.000 2.399 242 L HA 0.276 4.616 4.340 0.000 0.000 0.266 242 L C 0.222 177.069 176.870 -0.038 0.000 1.114 242 L CA -0.858 53.988 54.840 0.010 0.000 0.804 242 L CB 0.794 42.840 42.059 -0.022 0.000 1.146 242 L HN 0.663 nan 8.230 nan 0.000 0.451 243 H N 0.358 119.382 119.070 -0.076 0.000 2.508 243 H HA 0.260 4.816 4.556 0.000 0.000 0.358 243 H C 0.952 176.262 175.328 -0.030 0.000 1.212 243 H CA -0.115 55.917 56.048 -0.027 0.000 1.356 243 H CB 1.306 31.076 29.762 0.013 0.000 1.525 243 H HN 0.472 nan 8.280 nan 0.000 0.578 244 I N 0.850 121.487 120.570 0.112 0.000 2.286 244 I HA -0.254 3.916 4.170 0.000 0.000 0.248 244 I C 2.264 178.427 176.117 0.076 0.000 1.115 244 I CA 1.110 62.452 61.300 0.069 0.000 1.392 244 I CB -0.094 37.944 38.000 0.063 0.000 1.065 244 I HN 0.405 nan 8.210 nan 0.000 0.418 245 V N 0.690 120.674 119.914 0.115 0.000 2.626 245 V HA -0.234 3.886 4.120 0.000 0.000 0.252 245 V C 2.210 178.344 176.094 0.066 0.000 1.067 245 V CA 1.895 64.259 62.300 0.108 0.000 1.081 245 V CB -0.306 31.611 31.823 0.157 0.000 0.686 245 V HN 0.432 nan 8.190 nan 0.000 0.468 246 E N 0.315 120.498 120.200 -0.029 0.000 2.047 246 E HA -0.145 4.205 4.350 0.000 0.000 0.191 246 E C 2.329 178.918 176.600 -0.019 0.000 0.987 246 E CA 1.302 57.634 56.400 -0.114 0.000 0.799 246 E CB -0.387 29.168 29.700 -0.242 0.000 0.752 246 E HN 0.677 nan 8.360 nan 0.000 0.449 247 A N 1.501 124.313 122.820 -0.012 0.000 1.902 247 A HA -0.256 4.064 4.320 0.000 0.000 0.217 247 A C 1.929 179.524 177.584 0.018 0.000 1.181 247 A CA 1.573 53.605 52.037 -0.008 0.000 0.623 247 A CB -0.458 18.536 19.000 -0.011 0.000 0.818 247 A HN 0.176 nan 8.150 nan 0.000 0.443 248 E N -1.817 118.407 120.200 0.041 0.000 2.077 248 E HA -0.214 4.136 4.350 0.000 0.000 0.193 248 E C 1.883 178.513 176.600 0.051 0.000 0.989 248 E CA 1.494 57.917 56.400 0.039 0.000 0.800 248 E CB -0.295 29.435 29.700 0.050 0.000 0.746 248 E HN 0.789 nan 8.360 nan 0.000 0.452 249 Y N 1.305 121.585 120.300 -0.034 0.000 2.163 249 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 249 Y C 1.978 177.846 175.900 -0.054 0.000 1.136 249 Y CA 1.274 59.351 58.100 -0.037 0.000 1.147 249 Y CB -0.200 38.238 38.460 -0.036 0.000 0.987 249 Y HN -0.058 nan 8.280 nan 0.000 0.509 250 L N -1.112 120.235 121.223 0.207 0.000 2.127 250 L HA -0.247 4.093 4.340 0.000 0.000 0.211 250 L C 2.196 179.056 176.870 -0.017 0.000 1.089 250 L CA 1.163 56.054 54.840 0.085 0.000 0.757 250 L CB -0.639 41.419 42.059 -0.002 0.000 0.899 250 L HN 0.179 nan 8.230 nan 0.000 0.434 251 V N -1.005 118.890 119.914 -0.032 0.000 2.331 251 V HA -0.138 3.982 4.120 0.000 0.000 0.242 251 V C 2.365 178.411 176.094 -0.079 0.000 1.034 251 V CA 1.322 63.590 62.300 -0.053 0.000 1.027 251 V CB -0.283 31.517 31.823 -0.038 0.000 0.667 251 V HN 0.352 nan 8.190 nan 0.000 0.457 252 E N -0.243 119.893 120.200 -0.107 0.000 2.208 252 E HA -0.048 4.302 4.350 0.000 0.000 0.193 252 E C 1.953 178.431 176.600 -0.204 0.000 0.988 252 E CA 0.991 57.307 56.400 -0.139 0.000 0.828 252 E CB 0.148 29.763 29.700 -0.143 0.000 0.763 252 E HN 0.448 nan 8.360 nan 0.000 0.478 253 I N -0.750 119.639 120.570 -0.301 0.000 3.718 253 I HA 0.098 4.268 4.170 0.000 0.000 0.297 253 I C 1.732 177.749 176.117 -0.167 0.000 1.220 253 I CA 0.432 61.527 61.300 -0.341 0.000 1.381 253 I CB -0.658 36.863 38.000 -0.798 0.000 1.238 253 I HN -0.159 nan 8.210 nan 0.000 0.448 254 A N 0.384 123.144 122.820 -0.100 0.000 2.345 254 A HA 0.489 4.809 4.320 0.000 0.000 0.225 254 A C 1.573 179.133 177.584 -0.040 0.000 1.243 254 A CA 0.473 52.486 52.037 -0.039 0.000 0.875 254 A CB -0.645 18.355 19.000 -0.001 0.000 0.929 254 A HN 0.515 nan 8.150 nan 0.000 0.502 255 G N -0.699 108.069 108.800 -0.053 0.000 2.273 255 G HA2 0.064 4.024 3.960 0.000 0.000 0.280 255 G HA3 0.064 4.024 3.960 0.000 0.000 0.280 255 G C 0.424 175.296 174.900 -0.047 0.000 1.047 255 G CA 0.527 45.602 45.100 -0.041 0.000 0.869 255 G HN 1.528 nan 8.290 nan 0.000 0.502 256 A N -0.164 122.617 122.820 -0.064 0.000 2.304 256 A HA 0.779 5.099 4.320 0.000 0.000 0.271 256 A C -1.689 175.846 177.584 -0.082 0.000 1.091 256 A CA -1.267 50.713 52.037 -0.096 0.000 0.812 256 A CB 0.587 19.520 19.000 -0.111 0.000 1.056 256 A HN 0.194 nan 8.150 nan 0.000 0.489 257 P HA 0.175 nan 4.420 nan 0.000 0.271 257 P C 0.431 177.719 177.300 -0.020 0.000 1.233 257 P CA -0.164 62.912 63.100 -0.040 0.000 0.764 257 P CB 0.510 32.203 31.700 -0.010 0.000 0.825 258 R N 3.194 123.692 120.500 -0.003 0.000 2.204 258 R HA -0.226 4.114 4.340 0.000 0.000 0.253 258 R C 1.621 177.928 176.300 0.013 0.000 1.172 258 R CA 1.534 57.634 56.100 -0.000 0.000 0.994 258 R CB -0.389 29.913 30.300 0.003 0.000 0.874 258 R HN 0.646 nan 8.270 nan 0.000 0.462 259 E N 1.485 121.708 120.200 0.038 0.000 2.409 259 E HA -0.167 4.183 4.350 0.000 0.000 0.198 259 E C 1.879 178.510 176.600 0.053 0.000 1.024 259 E CA 1.109 57.542 56.400 0.055 0.000 0.861 259 E CB -0.410 29.347 29.700 0.094 0.000 0.788 259 E HN 0.639 nan 8.360 nan 0.000 0.521 260 I N -1.600 118.984 120.570 0.023 0.000 2.830 260 I HA -0.109 4.061 4.170 0.000 0.000 0.263 260 I C 2.168 178.281 176.117 -0.006 0.000 1.230 260 I CA 0.419 61.718 61.300 -0.001 0.000 1.480 260 I CB -0.318 37.642 38.000 -0.066 0.000 1.095 260 I HN -0.066 nan 8.210 nan 0.000 0.455 261 L N 1.051 122.272 121.223 -0.002 0.000 2.129 261 L HA -0.112 4.228 4.340 0.000 0.000 0.212 261 L C 1.439 178.310 176.870 0.001 0.000 1.087 261 L CA 0.959 55.799 54.840 -0.000 0.000 0.757 261 L CB -0.704 41.357 42.059 0.003 0.000 0.896 261 L HN 0.242 nan 8.230 nan 0.000 0.434 262 R N 0.929 121.432 120.500 0.006 0.000 3.641 262 R HA 0.041 4.381 4.340 0.000 0.000 0.189 262 R C 1.172 177.471 176.300 -0.002 0.000 1.706 262 R CA -0.047 56.056 56.100 0.004 0.000 1.311 262 R CB -0.046 30.260 30.300 0.010 0.000 1.330 262 R HN 0.137 nan 8.270 nan 0.000 0.727 263 V N 1.238 121.145 119.914 -0.012 0.000 2.909 263 V HA -0.307 3.814 4.120 0.000 0.000 0.265 263 V C 0.970 177.048 176.094 -0.026 0.000 1.128 263 V CA 1.500 63.785 62.300 -0.025 0.000 1.149 263 V CB -0.968 30.830 31.823 -0.042 0.000 0.725 263 V HN 0.750 nan 8.190 nan 0.000 0.511 264 N N -1.803 116.887 118.700 -0.017 0.000 2.690 264 N HA -0.194 4.547 4.740 0.000 0.000 0.249 264 N C 0.320 175.815 175.510 -0.026 0.000 1.125 264 N CA 1.048 54.088 53.050 -0.017 0.000 0.794 264 N CB -1.224 37.255 38.487 -0.012 0.000 1.152 264 N HN 0.422 nan 8.380 nan 0.000 0.571 265 V N 0.000 119.892 119.914 -0.036 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 265 V CB 0.000 31.786 31.823 -0.061 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556