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 2egb_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 GKSATVAYPN GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA EKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 2.933 122.838 119.914 -0.014 0.000 3.236 2 V HA 0.827 4.947 4.120 0.000 0.000 0.287 2 V C -2.434 173.587 176.094 -0.121 0.000 1.491 2 V CA -0.682 61.570 62.300 -0.081 0.000 1.037 2 V CB 2.624 34.323 31.823 -0.207 0.000 1.160 2 V HN 1.193 nan 8.190 nan 0.000 0.453 3 L N 4.775 125.913 121.223 -0.141 0.000 2.356 3 L HA 0.751 5.091 4.340 0.000 0.000 0.277 3 L C -1.761 175.034 176.870 -0.125 0.000 0.996 3 L CA -0.085 54.690 54.840 -0.108 0.000 0.822 3 L CB 1.612 43.626 42.059 -0.075 0.000 1.256 3 L HN 0.655 nan 8.230 nan 0.000 0.413 4 Y N 4.740 125.078 120.300 0.064 0.000 2.341 4 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 4 Y C -0.726 175.191 175.900 0.027 0.000 1.014 4 Y CA -0.230 57.946 58.100 0.126 0.000 1.111 4 Y CB 1.470 39.985 38.460 0.092 0.000 1.194 4 Y HN 0.420 nan 8.280 nan 0.000 0.462 5 F N 4.515 124.639 119.950 0.290 0.000 2.361 5 F HA 0.508 5.035 4.527 0.000 0.000 0.364 5 F C -0.218 175.642 175.800 0.101 0.000 1.120 5 F CA -0.631 57.488 58.000 0.199 0.000 1.102 5 F CB 0.567 39.647 39.000 0.133 0.000 1.183 5 F HN 0.204 nan 8.300 nan 0.000 0.476 6 I N 2.976 123.638 120.570 0.152 0.000 2.418 6 I HA 0.428 4.598 4.170 0.000 0.000 0.287 6 I C 0.502 176.616 176.117 -0.006 0.000 1.008 6 I CA -0.806 60.530 61.300 0.060 0.000 1.104 6 I CB 1.714 39.726 38.000 0.021 0.000 1.264 6 I HN 0.636 nan 8.210 nan 0.000 0.438 7 G N 5.419 114.226 108.800 0.012 0.000 2.444 7 G HA2 0.459 4.419 3.960 0.000 0.000 0.268 7 G HA3 0.459 4.419 3.960 0.000 0.000 0.268 7 G C 0.450 175.355 174.900 0.008 0.000 1.203 7 G CA -0.396 44.707 45.100 0.005 0.000 0.835 7 G HN 0.685 nan 8.290 nan 0.000 0.543 8 L N 1.513 122.740 121.223 0.006 0.000 2.616 8 L HA 0.327 4.667 4.340 0.000 0.000 0.229 8 L C 1.501 178.403 176.870 0.054 0.000 1.110 8 L CA 0.632 55.492 54.840 0.033 0.000 0.884 8 L CB -0.553 41.542 42.059 0.061 0.000 1.115 8 L HN 0.973 nan 8.230 nan 0.000 0.481 9 G N -0.051 108.785 108.800 0.059 0.000 2.685 9 G HA2 -0.238 3.722 3.960 0.000 0.000 0.387 9 G HA3 -0.238 3.722 3.960 0.000 0.000 0.387 9 G C 0.195 175.148 174.900 0.089 0.000 1.324 9 G CA -0.306 44.838 45.100 0.074 0.000 0.878 9 G HN -0.005 nan 8.290 nan 0.000 0.527 10 L N -1.532 119.753 121.223 0.103 0.000 2.072 10 L HA 0.116 4.456 4.340 0.000 0.000 0.205 10 L C 2.280 179.266 176.870 0.193 0.000 1.079 10 L CA 2.240 57.157 54.840 0.128 0.000 0.752 10 L CB -0.236 41.889 42.059 0.111 0.000 0.906 10 L HN 0.627 nan 8.230 nan 0.000 0.436 11 Y N -0.431 119.883 120.300 0.023 0.000 2.912 11 Y HA 0.119 4.669 4.550 0.000 0.000 0.250 11 Y C 0.150 176.054 175.900 0.006 0.000 1.073 11 Y CA -0.409 57.698 58.100 0.012 0.000 1.275 11 Y CB 0.528 38.994 38.460 0.010 0.000 1.470 11 Y HN 0.304 nan 8.280 nan 0.000 0.447 12 D N -0.899 119.505 120.400 0.006 0.000 2.614 12 D HA 0.139 4.779 4.640 0.000 0.000 0.264 12 D C 0.750 177.041 176.300 -0.016 0.000 1.092 12 D CA -0.136 53.801 54.000 -0.104 0.000 1.071 12 D CB 0.208 40.960 40.800 -0.080 0.000 1.443 12 D HN 0.090 nan 8.370 nan 0.000 0.528 13 E N 0.433 120.615 120.200 -0.031 0.000 2.265 13 E HA -0.236 4.114 4.350 0.000 0.000 0.196 13 E C 1.032 177.640 176.600 0.015 0.000 0.996 13 E CA 0.941 57.339 56.400 -0.003 0.000 0.832 13 E CB -0.271 29.419 29.700 -0.016 0.000 0.756 13 E HN 0.505 nan 8.360 nan 0.000 0.491 14 R N 0.529 121.042 120.500 0.022 0.000 2.313 14 R HA 0.049 4.390 4.340 0.000 0.000 0.199 14 R C 0.535 176.860 176.300 0.041 0.000 0.958 14 R CA 0.463 56.581 56.100 0.029 0.000 1.047 14 R CB 0.189 30.508 30.300 0.032 0.000 0.955 14 R HN 0.125 nan 8.270 nan 0.000 0.481 15 D N 0.782 121.213 120.400 0.051 0.000 2.340 15 D HA 0.016 4.657 4.640 0.000 0.000 0.220 15 D C 0.646 176.975 176.300 0.049 0.000 1.039 15 D CA 0.248 54.283 54.000 0.060 0.000 0.866 15 D CB 0.314 41.163 40.800 0.082 0.000 0.913 15 D HN 0.242 nan 8.370 nan 0.000 0.523 16 I N 1.696 122.288 120.570 0.038 0.000 2.638 16 I HA -0.005 4.165 4.170 0.000 0.000 0.286 16 I C 0.691 176.824 176.117 0.027 0.000 1.088 16 I CA -0.271 61.047 61.300 0.030 0.000 1.397 16 I CB 0.934 38.945 38.000 0.018 0.000 1.414 16 I HN -0.083 nan 8.210 nan 0.000 0.566 17 T N 3.264 117.835 114.554 0.028 0.000 2.868 17 T HA 0.157 4.507 4.350 0.000 0.000 0.292 17 T C 1.228 175.933 174.700 0.009 0.000 1.028 17 T CA -0.811 61.305 62.100 0.026 0.000 1.059 17 T CB 1.538 70.429 68.868 0.039 0.000 0.991 17 T HN 0.438 nan 8.240 nan 0.000 0.531 18 V N 1.794 121.713 119.914 0.008 0.000 2.392 18 V HA -0.173 3.947 4.120 0.000 0.000 0.249 18 V C 2.824 178.908 176.094 -0.016 0.000 1.059 18 V CA 2.304 64.602 62.300 -0.004 0.000 1.051 18 V CB -0.957 30.866 31.823 -0.001 0.000 0.658 18 V HN 1.044 nan 8.190 nan 0.000 0.455 19 K N 0.309 120.703 120.400 -0.010 0.000 2.032 19 K HA -0.166 4.154 4.320 0.000 0.000 0.209 19 K C 2.179 178.744 176.600 -0.058 0.000 1.048 19 K CA 1.845 58.116 56.287 -0.026 0.000 0.927 19 K CB -0.674 31.826 32.500 -0.001 0.000 0.712 19 K HN 0.471 nan 8.250 nan 0.000 0.441 20 G N 1.455 110.231 108.800 -0.040 0.000 2.422 20 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 20 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 20 G C 1.410 176.266 174.900 -0.075 0.000 1.146 20 G CA 0.834 45.898 45.100 -0.060 0.000 0.769 20 G HN 0.318 nan 8.290 nan 0.000 0.547 21 L N 0.564 121.757 121.223 -0.049 0.000 2.027 21 L HA 0.095 4.435 4.340 0.000 0.000 0.206 21 L C 2.581 179.411 176.870 -0.067 0.000 1.074 21 L CA 2.191 57.003 54.840 -0.047 0.000 0.745 21 L CB -0.695 41.347 42.059 -0.028 0.000 0.898 21 L HN 0.177 nan 8.230 nan 0.000 0.433 22 E N -0.123 120.036 120.200 -0.069 0.000 2.097 22 E HA -0.224 4.126 4.350 0.000 0.000 0.196 22 E C 2.145 178.673 176.600 -0.119 0.000 1.000 22 E CA 2.063 58.416 56.400 -0.078 0.000 0.804 22 E CB -0.311 29.348 29.700 -0.068 0.000 0.740 22 E HN 0.608 nan 8.360 nan 0.000 0.454 23 I N -0.294 120.168 120.570 -0.180 0.000 2.233 23 I HA -0.213 3.957 4.170 0.000 0.000 0.243 23 I C 2.270 178.233 176.117 -0.256 0.000 1.093 23 I CA 0.876 61.992 61.300 -0.306 0.000 1.380 23 I CB -0.332 37.334 38.000 -0.557 0.000 1.067 23 I HN 0.109 nan 8.210 nan 0.000 0.413 24 A N 0.901 123.611 122.820 -0.184 0.000 1.940 24 A HA -0.239 4.081 4.320 0.000 0.000 0.219 24 A C 2.278 179.816 177.584 -0.077 0.000 1.176 24 A CA 1.663 53.636 52.037 -0.107 0.000 0.631 24 A CB -0.497 18.464 19.000 -0.066 0.000 0.814 24 A HN 0.317 nan 8.150 nan 0.000 0.446 25 K N -0.657 119.696 120.400 -0.077 0.000 2.209 25 K HA -0.097 4.223 4.320 0.000 0.000 0.204 25 K C 1.086 177.648 176.600 -0.063 0.000 1.048 25 K CA 1.170 57.420 56.287 -0.061 0.000 0.940 25 K CB 0.007 32.474 32.500 -0.055 0.000 0.729 25 K HN 0.200 nan 8.250 nan 0.000 0.451 26 K N -0.111 120.246 120.400 -0.073 0.000 2.358 26 K HA 0.111 4.431 4.320 0.000 0.000 0.197 26 K C 0.323 176.897 176.600 -0.044 0.000 1.025 26 K CA 0.025 56.276 56.287 -0.060 0.000 1.104 26 K CB 0.024 32.489 32.500 -0.059 0.000 0.855 26 K HN 0.060 nan 8.250 nan 0.000 0.531 27 C N 2.006 121.283 119.300 -0.039 0.000 2.604 27 C HA 0.132 4.592 4.460 0.000 0.000 0.396 27 C C 1.838 176.791 174.990 -0.061 0.000 1.282 27 C CA -0.558 58.463 59.018 0.005 0.000 2.292 27 C CB 0.559 28.333 27.740 0.056 0.000 2.633 27 C HN 0.476 nan 8.230 nan 0.000 0.620 28 D N -0.324 120.025 120.400 -0.085 0.000 2.162 28 D HA 0.021 4.662 4.640 0.000 0.000 0.203 28 D C -0.343 175.622 176.300 -0.559 0.000 0.967 28 D CA 1.635 55.446 54.000 -0.316 0.000 0.840 28 D CB 0.138 40.748 40.800 -0.316 0.000 0.972 28 D HN 0.612 nan 8.370 nan 0.000 0.482 29 Y N -0.414 119.883 120.300 -0.005 0.000 2.442 29 Y HA 0.426 4.976 4.550 0.000 0.000 0.344 29 Y C -0.344 175.517 175.900 -0.065 0.000 0.976 29 Y CA -0.959 57.094 58.100 -0.077 0.000 1.040 29 Y CB 2.372 40.810 38.460 -0.037 0.000 1.228 29 Y HN -0.412 nan 8.280 nan 0.000 0.451 30 V N 4.493 124.380 119.914 -0.045 0.000 2.483 30 V HA 0.486 4.606 4.120 0.000 0.000 0.297 30 V C -0.886 175.115 176.094 -0.156 0.000 1.027 30 V CA -0.987 61.306 62.300 -0.012 0.000 0.855 30 V CB 1.058 32.876 31.823 -0.009 0.000 0.995 30 V HN 0.547 nan 8.190 nan 0.000 0.424 31 F N 2.205 122.235 119.950 0.134 0.000 2.594 31 F HA 0.957 5.484 4.527 0.000 0.000 0.335 31 F C 0.463 176.330 175.800 0.112 0.000 1.058 31 F CA -0.467 57.636 58.000 0.171 0.000 0.981 31 F CB 2.108 41.255 39.000 0.246 0.000 1.289 31 F HN 0.637 nan 8.300 nan 0.000 0.490 32 A N 0.896 123.883 122.820 0.278 0.000 2.597 32 A HA 0.691 5.011 4.320 0.000 0.000 0.292 32 A C -1.867 175.597 177.584 -0.200 0.000 1.057 32 A CA -0.870 51.032 52.037 -0.225 0.000 0.674 32 A CB 1.669 20.486 19.000 -0.305 0.000 1.278 32 A HN 0.733 nan 8.150 nan 0.000 0.416 33 E N -0.640 119.181 120.200 -0.631 0.000 2.293 33 E HA 0.757 5.107 4.350 0.000 0.000 0.270 33 E C -1.523 174.628 176.600 -0.749 0.000 0.879 33 E CA -0.536 55.655 56.400 -0.348 0.000 0.756 33 E CB 1.296 30.899 29.700 -0.162 0.000 1.208 33 E HN 0.358 nan 8.360 nan 0.000 0.428 34 F N 2.002 121.959 119.950 0.012 0.000 2.790 34 F HA 0.237 4.764 4.527 0.000 0.000 0.371 34 F C -0.253 175.605 175.800 0.096 0.000 1.293 34 F CA -0.659 57.344 58.000 0.006 0.000 1.205 34 F CB 0.277 39.304 39.000 0.045 0.000 1.047 34 F HN 0.618 nan 8.300 nan 0.000 0.510 35 Y N -2.686 117.733 120.300 0.200 0.000 2.462 35 Y HA 0.188 4.738 4.550 0.000 0.000 0.253 35 Y C 1.896 177.882 175.900 0.143 0.000 1.095 35 Y CA 0.520 58.728 58.100 0.181 0.000 1.283 35 Y CB -1.082 37.469 38.460 0.151 0.000 1.138 35 Y HN 0.044 nan 8.280 nan 0.000 0.522 36 T N -2.685 111.763 114.554 -0.176 0.000 3.043 36 T HA 0.238 4.588 4.350 0.000 0.000 0.263 36 T C 0.758 175.471 174.700 0.022 0.000 1.094 36 T CA 0.692 62.746 62.100 -0.076 0.000 1.127 36 T CB -0.149 68.582 68.868 -0.227 0.000 0.905 36 T HN 0.263 nan 8.240 nan 0.000 0.490 37 S N -0.731 115.005 115.700 0.059 0.000 2.661 37 S HA 0.630 5.100 4.470 0.000 0.000 0.268 37 S C -2.494 172.169 174.600 0.106 0.000 1.162 37 S CA -0.954 57.300 58.200 0.090 0.000 0.817 37 S CB 1.318 64.557 63.200 0.065 0.000 1.141 37 S HN 0.390 nan 8.310 nan 0.000 0.477 38 L N 2.288 123.533 121.223 0.037 0.000 2.356 38 L HA 0.686 5.026 4.340 0.000 0.000 0.277 38 L C -1.070 175.774 176.870 -0.044 0.000 0.996 38 L CA -0.168 54.630 54.840 -0.069 0.000 0.822 38 L CB 1.311 43.140 42.059 -0.384 0.000 1.256 38 L HN 0.775 nan 8.230 nan 0.000 0.413 39 M N 5.486 125.059 119.600 -0.045 0.000 2.289 39 M HA 0.341 4.821 4.480 0.000 0.000 0.354 39 M C 1.031 177.208 176.300 -0.204 0.000 1.210 39 M CA -0.322 54.933 55.300 -0.076 0.000 1.174 39 M CB 1.442 34.013 32.600 -0.047 0.000 1.297 39 M HN 0.845 nan 8.290 nan 0.000 0.423 40 A N 2.068 124.770 122.820 -0.196 0.000 2.168 40 A HA 0.142 4.462 4.320 0.000 0.000 0.215 40 A C 1.655 178.936 177.584 -0.505 0.000 1.152 40 A CA 1.238 53.140 52.037 -0.226 0.000 0.716 40 A CB -0.344 18.670 19.000 0.023 0.000 0.794 40 A HN 0.913 nan 8.150 nan 0.000 0.465 41 G N -1.949 106.179 108.800 -1.121 0.000 3.502 41 G HA2 0.407 4.367 3.960 0.000 0.000 0.267 41 G HA3 0.407 4.367 3.960 0.000 0.000 0.267 41 G C 0.250 174.830 174.900 -0.533 0.000 1.090 41 G CA 0.839 45.214 45.100 -1.208 0.000 0.795 41 G HN 0.426 nan 8.290 nan 0.000 0.535 42 T N -0.605 113.726 114.554 -0.373 0.000 2.618 42 T HA 0.692 5.042 4.350 0.000 0.000 0.293 42 T C -0.934 173.640 174.700 -0.210 0.000 1.093 42 T CA 0.395 62.355 62.100 -0.234 0.000 1.061 42 T CB 1.573 70.325 68.868 -0.192 0.000 1.498 42 T HN 0.392 nan 8.240 nan 0.000 0.494 43 T N -0.177 114.266 114.554 -0.185 0.000 2.843 43 T HA 0.493 4.843 4.350 0.000 0.000 0.302 43 T C 0.744 175.321 174.700 -0.205 0.000 1.232 43 T CA -0.529 61.455 62.100 -0.193 0.000 1.009 43 T CB 1.122 69.914 68.868 -0.127 0.000 1.254 43 T HN 0.453 nan 8.240 nan 0.000 0.504 44 L N 2.032 123.116 121.223 -0.233 0.000 2.042 44 L HA 0.176 4.516 4.340 0.000 0.000 0.210 44 L C 2.499 179.317 176.870 -0.086 0.000 1.076 44 L CA 2.873 57.602 54.840 -0.184 0.000 0.749 44 L CB -1.234 40.742 42.059 -0.138 0.000 0.893 44 L HN 1.006 nan 8.230 nan 0.000 0.432 45 G N -0.799 107.956 108.800 -0.076 0.000 2.446 45 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 45 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 45 G C 1.749 176.623 174.900 -0.044 0.000 1.168 45 G CA 0.907 45.978 45.100 -0.049 0.000 0.771 45 G HN 0.424 nan 8.290 nan 0.000 0.551 46 R N -0.199 120.267 120.500 -0.057 0.000 2.092 46 R HA 0.087 4.427 4.340 0.000 0.000 0.231 46 R C 2.589 178.868 176.300 -0.036 0.000 1.119 46 R CA 0.962 57.034 56.100 -0.047 0.000 0.970 46 R CB -0.337 29.927 30.300 -0.059 0.000 0.864 46 R HN 0.401 nan 8.270 nan 0.000 0.440 47 I N 0.793 121.340 120.570 -0.038 0.000 2.252 47 I HA -0.267 3.903 4.170 0.000 0.000 0.245 47 I C 2.427 178.545 176.117 0.002 0.000 1.102 47 I CA 1.328 62.624 61.300 -0.006 0.000 1.385 47 I CB -0.292 37.724 38.000 0.026 0.000 1.064 47 I HN 0.211 nan 8.210 nan 0.000 0.414 48 Q N 0.714 120.512 119.800 -0.003 0.000 2.084 48 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 48 Q C 2.259 178.251 176.000 -0.013 0.000 0.978 48 Q CA 1.632 57.432 55.803 -0.004 0.000 0.844 48 Q CB -0.166 28.568 28.738 -0.007 0.000 0.898 48 Q HN 0.398 nan 8.270 nan 0.000 0.426 49 K N 0.564 120.953 120.400 -0.017 0.000 2.057 49 K HA -0.194 4.127 4.320 0.000 0.000 0.207 49 K C 2.061 178.651 176.600 -0.017 0.000 1.049 49 K CA 0.883 57.159 56.287 -0.018 0.000 0.931 49 K CB -0.093 32.395 32.500 -0.019 0.000 0.714 49 K HN 0.077 nan 8.250 nan 0.000 0.440 50 L N 1.759 122.973 121.223 -0.015 0.000 2.017 50 L HA -0.111 4.229 4.340 0.000 0.000 0.208 50 L C 2.027 178.887 176.870 -0.016 0.000 1.073 50 L CA 1.631 56.463 54.840 -0.013 0.000 0.745 50 L CB -0.340 41.714 42.059 -0.009 0.000 0.894 50 L HN 0.397 nan 8.230 nan 0.000 0.432 51 I N -3.895 116.666 120.570 -0.015 0.000 3.251 51 I HA 0.306 4.476 4.170 0.000 0.000 0.277 51 I C 1.505 177.605 176.117 -0.028 0.000 1.268 51 I CA 0.612 61.899 61.300 -0.022 0.000 1.449 51 I CB -0.842 37.147 38.000 -0.018 0.000 1.083 51 I HN 0.355 nan 8.210 nan 0.000 0.464 52 G N 1.906 110.691 108.800 -0.025 0.000 2.198 52 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 52 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 52 G C -0.085 174.793 174.900 -0.036 0.000 1.025 52 G CA 0.316 45.398 45.100 -0.029 0.000 0.769 52 G HN 0.467 nan 8.290 nan 0.000 0.507 53 K N -0.159 120.221 120.400 -0.034 0.000 2.477 53 K HA 0.467 4.787 4.320 0.000 0.000 0.255 53 K C -0.229 176.351 176.600 -0.034 0.000 0.952 53 K CA -0.942 55.319 56.287 -0.044 0.000 0.826 53 K CB 1.896 34.364 32.500 -0.053 0.000 1.331 53 K HN 0.351 nan 8.250 nan 0.000 0.437 54 E N 2.225 122.401 120.200 -0.041 0.000 2.338 54 E HA 0.203 4.553 4.350 0.000 0.000 0.272 54 E C -0.731 175.844 176.600 -0.041 0.000 1.029 54 E CA -0.265 56.116 56.400 -0.032 0.000 0.872 54 E CB 0.589 30.271 29.700 -0.031 0.000 1.015 54 E HN 0.375 nan 8.360 nan 0.000 0.417 55 I N 4.612 125.174 120.570 -0.014 0.000 2.339 55 I HA 0.252 4.422 4.170 0.000 0.000 0.290 55 I C 0.264 176.384 176.117 0.005 0.000 0.994 55 I CA -0.826 60.473 61.300 -0.002 0.000 1.191 55 I CB 1.352 39.399 38.000 0.077 0.000 1.343 55 I HN 0.315 nan 8.210 nan 0.000 0.458 56 R N 6.393 126.847 120.500 -0.077 0.000 2.205 56 R HA 0.338 4.678 4.340 0.000 0.000 0.342 56 R C -1.128 175.280 176.300 0.179 0.000 1.058 56 R CA -0.476 55.614 56.100 -0.016 0.000 0.904 56 R CB 0.788 30.946 30.300 -0.236 0.000 1.089 56 R HN 0.382 nan 8.270 nan 0.000 0.471 57 V N 6.928 126.966 119.914 0.207 0.000 2.530 57 V HA 0.242 4.362 4.120 0.000 0.000 0.282 57 V C 0.713 176.979 176.094 0.288 0.000 1.048 57 V CA -0.319 62.147 62.300 0.276 0.000 0.997 57 V CB 1.205 33.207 31.823 0.297 0.000 0.987 57 V HN 0.522 nan 8.190 nan 0.000 0.477 58 L N 4.550 125.974 121.223 0.334 0.000 2.325 58 L HA 0.588 4.928 4.340 0.000 0.000 0.278 58 L C 0.576 177.651 176.870 0.340 0.000 1.023 58 L CA -0.325 54.709 54.840 0.322 0.000 0.811 58 L CB 2.089 44.367 42.059 0.365 0.000 1.249 58 L HN 0.781 nan 8.230 nan 0.000 0.431 59 S N 1.375 117.214 115.700 0.232 0.000 2.669 59 S HA 0.297 4.768 4.470 0.000 0.000 0.270 59 S C 0.957 175.562 174.600 0.008 0.000 1.225 59 S CA -0.622 57.665 58.200 0.146 0.000 0.991 59 S CB 1.488 64.723 63.200 0.057 0.000 0.987 59 S HN 0.738 nan 8.310 nan 0.000 0.552 60 R N 0.427 120.656 120.500 -0.452 0.000 2.105 60 R HA -0.166 4.174 4.340 0.000 0.000 0.239 60 R C 2.198 178.359 176.300 -0.232 0.000 1.135 60 R CA 1.946 57.563 56.100 -0.805 0.000 0.967 60 R CB -0.461 29.254 30.300 -0.974 0.000 0.861 60 R HN 0.928 nan 8.270 nan 0.000 0.442 61 E N 0.019 120.136 120.200 -0.138 0.000 2.072 61 E HA -0.190 4.160 4.350 0.000 0.000 0.191 61 E C 1.253 177.852 176.600 -0.003 0.000 0.985 61 E CA 1.507 57.872 56.400 -0.057 0.000 0.801 61 E CB 0.033 29.707 29.700 -0.044 0.000 0.750 61 E HN 0.357 nan 8.360 nan 0.000 0.452 62 D N 0.099 120.516 120.400 0.029 0.000 2.116 62 D HA -0.167 4.473 4.640 0.000 0.000 0.193 62 D C 2.035 178.387 176.300 0.087 0.000 0.998 62 D CA 1.180 55.215 54.000 0.058 0.000 0.836 62 D CB -0.226 40.632 40.800 0.098 0.000 0.951 62 D HN 0.123 nan 8.370 nan 0.000 0.449 63 V N 1.352 121.356 119.914 0.149 0.000 2.239 63 V HA -0.192 3.929 4.120 0.000 0.000 0.242 63 V C 2.347 178.512 176.094 0.118 0.000 1.038 63 V CA 1.642 64.060 62.300 0.197 0.000 1.002 63 V CB -0.547 31.468 31.823 0.320 0.000 0.641 63 V HN 0.170 nan 8.190 nan 0.000 0.449 64 E N 0.098 120.346 120.200 0.080 0.000 2.118 64 E HA -0.192 4.158 4.350 0.000 0.000 0.195 64 E C 2.099 178.713 176.600 0.023 0.000 0.992 64 E CA 1.356 57.778 56.400 0.037 0.000 0.804 64 E CB -0.140 29.564 29.700 0.008 0.000 0.741 64 E HN 0.512 nan 8.360 nan 0.000 0.458 65 L N 0.008 121.242 121.223 0.019 0.000 2.357 65 L HA 0.084 4.424 4.340 0.000 0.000 0.211 65 L C 1.220 178.097 176.870 0.013 0.000 1.075 65 L CA 0.327 55.171 54.840 0.008 0.000 0.830 65 L CB 0.195 42.250 42.059 -0.006 0.000 0.996 65 L HN 0.012 nan 8.230 nan 0.000 0.467 66 N N -1.021 117.692 118.700 0.022 0.000 2.365 66 N HA 0.073 4.813 4.740 0.000 0.000 0.257 66 N C 0.962 176.458 175.510 -0.024 0.000 1.287 66 N CA -0.081 52.966 53.050 -0.006 0.000 0.882 66 N CB 0.702 39.172 38.487 -0.028 0.000 1.250 66 N HN 0.052 nan 8.380 nan 0.000 0.507 67 F N 3.320 123.182 119.950 -0.147 0.000 2.126 67 F HA -0.183 4.344 4.527 0.000 0.000 0.299 67 F C 2.362 178.022 175.800 -0.233 0.000 1.096 67 F CA 1.659 59.516 58.000 -0.239 0.000 1.255 67 F CB 0.297 39.155 39.000 -0.238 0.000 0.997 67 F HN 0.113 nan 8.300 nan 0.000 0.479 68 E N -0.639 119.528 120.200 -0.055 0.000 2.418 68 E HA -0.162 4.188 4.350 0.000 0.000 0.197 68 E C 0.922 177.419 176.600 -0.172 0.000 1.026 68 E CA 1.003 57.331 56.400 -0.120 0.000 0.862 68 E CB -0.655 29.029 29.700 -0.026 0.000 0.799 68 E HN 0.494 nan 8.360 nan 0.000 0.518 69 N N 0.183 118.779 118.700 -0.172 0.000 2.294 69 N HA 0.202 4.942 4.740 0.000 0.000 0.186 69 N C 1.796 177.184 175.510 -0.203 0.000 1.107 69 N CA 0.235 53.194 53.050 -0.152 0.000 0.884 69 N CB 0.554 38.984 38.487 -0.095 0.000 1.030 69 N HN 0.252 nan 8.380 nan 0.000 0.482 70 I N -0.347 120.040 120.570 -0.305 0.000 3.039 70 I HA 0.026 4.196 4.170 0.000 0.000 0.270 70 I C 1.718 177.456 176.117 -0.631 0.000 1.150 70 I CA 0.408 61.490 61.300 -0.362 0.000 1.448 70 I CB 0.363 38.171 38.000 -0.320 0.000 1.197 70 I HN -0.193 nan 8.210 nan 0.000 0.450 71 V N 0.793 120.140 119.914 -0.945 0.000 2.490 71 V HA -0.016 4.104 4.120 0.000 0.000 0.238 71 V C 2.245 177.917 176.094 -0.702 0.000 1.056 71 V CA 0.712 62.306 62.300 -1.176 0.000 1.075 71 V CB -0.283 30.440 31.823 -1.835 0.000 0.746 71 V HN 0.240 nan 8.190 nan 0.000 0.479 72 L N 0.345 121.177 121.223 -0.652 0.000 2.081 72 L HA -0.156 4.184 4.340 0.000 0.000 0.212 72 L C -0.112 176.625 176.870 -0.221 0.000 1.080 72 L CA 1.849 56.479 54.840 -0.350 0.000 0.754 72 L CB -1.975 39.939 42.059 -0.243 0.000 0.893 72 L HN 0.358 nan 8.230 nan 0.000 0.433 73 P HA -0.186 nan 4.420 nan 0.000 0.215 73 P C 1.925 179.153 177.300 -0.120 0.000 1.153 73 P CA 1.399 64.412 63.100 -0.145 0.000 0.853 73 P CB 0.084 31.696 31.700 -0.147 0.000 0.788 74 L N -1.380 119.753 121.223 -0.150 0.000 2.109 74 L HA -0.051 4.289 4.340 0.000 0.000 0.207 74 L C 2.301 179.166 176.870 -0.009 0.000 1.086 74 L CA 1.163 55.944 54.840 -0.098 0.000 0.760 74 L CB -1.052 40.900 42.059 -0.178 0.000 0.910 74 L HN -0.072 nan 8.230 nan 0.000 0.437 75 A N -0.079 122.712 122.820 -0.048 0.000 2.216 75 A HA -0.141 4.179 4.320 0.000 0.000 0.214 75 A C 2.149 179.727 177.584 -0.010 0.000 1.160 75 A CA 1.072 53.098 52.037 -0.017 0.000 0.725 75 A CB -0.311 18.646 19.000 -0.071 0.000 0.784 75 A HN 0.343 nan 8.150 nan 0.000 0.472 76 K N -0.982 119.405 120.400 -0.020 0.000 2.305 76 K HA -0.005 4.315 4.320 0.000 0.000 0.199 76 K C 1.368 177.974 176.600 0.009 0.000 1.047 76 K CA 1.246 57.526 56.287 -0.011 0.000 0.976 76 K CB 0.199 32.684 32.500 -0.025 0.000 0.765 76 K HN 0.594 nan 8.250 nan 0.000 0.474 77 E N 0.255 120.471 120.200 0.027 0.000 2.759 77 E HA 0.096 4.447 4.350 0.000 0.000 0.220 77 E C -0.796 175.847 176.600 0.072 0.000 0.974 77 E CA -0.143 56.282 56.400 0.041 0.000 1.148 77 E CB 0.586 30.308 29.700 0.037 0.000 1.059 77 E HN 0.120 nan 8.360 nan 0.000 0.493 78 N N 0.070 118.825 118.700 0.093 0.000 2.732 78 N HA 0.187 4.927 4.740 0.000 0.000 0.259 78 N C -1.717 173.863 175.510 0.116 0.000 1.402 78 N CA -0.619 52.508 53.050 0.129 0.000 0.829 78 N CB 1.606 40.256 38.487 0.272 0.000 1.495 78 N HN -0.069 nan 8.380 nan 0.000 0.511 79 D N 0.628 121.097 120.400 0.116 0.000 2.317 79 D HA 0.428 5.068 4.640 0.000 0.000 0.234 79 D C -0.621 175.793 176.300 0.189 0.000 1.112 79 D CA 0.031 54.113 54.000 0.137 0.000 0.840 79 D CB 1.225 42.114 40.800 0.149 0.000 1.078 79 D HN 0.057 nan 8.370 nan 0.000 0.486 80 V N 1.431 121.464 119.914 0.198 0.000 2.628 80 V HA 0.853 4.973 4.120 0.000 0.000 0.306 80 V C 0.009 176.262 176.094 0.265 0.000 1.045 80 V CA -0.959 61.488 62.300 0.246 0.000 0.905 80 V CB 1.827 33.779 31.823 0.216 0.000 0.997 80 V HN 0.621 nan 8.190 nan 0.000 0.436 81 A N 3.392 126.378 122.820 0.277 0.000 2.374 81 A HA 0.893 5.213 4.320 0.000 0.000 0.317 81 A C -1.448 176.311 177.584 0.291 0.000 1.094 81 A CA -0.421 51.767 52.037 0.252 0.000 0.765 81 A CB 1.383 20.482 19.000 0.164 0.000 1.268 81 A HN 0.795 nan 8.150 nan 0.000 0.438 82 F N 3.037 122.989 119.950 0.003 0.000 2.496 82 F HA 0.620 5.147 4.527 0.000 0.000 0.341 82 F C -1.093 174.680 175.800 -0.045 0.000 1.134 82 F CA -1.222 56.763 58.000 -0.025 0.000 0.968 82 F CB 0.938 39.825 39.000 -0.188 0.000 1.205 82 F HN 0.468 nan 8.300 nan 0.000 0.436 83 L N 5.148 126.099 121.223 -0.453 0.000 2.343 83 L HA 0.762 5.102 4.340 0.000 0.000 0.275 83 L C 0.126 176.515 176.870 -0.802 0.000 1.056 83 L CA -0.679 53.884 54.840 -0.461 0.000 0.804 83 L CB 1.816 43.728 42.059 -0.244 0.000 1.203 83 L HN 0.727 nan 8.230 nan 0.000 0.440 84 T N -0.401 113.831 114.554 -0.537 0.000 2.868 84 T HA 0.571 4.921 4.350 0.000 0.000 0.306 84 T C -2.929 171.628 174.700 -0.239 0.000 1.224 84 T CA -2.017 59.778 62.100 -0.508 0.000 1.012 84 T CB 2.319 70.969 68.868 -0.363 0.000 1.221 84 T HN 0.168 nan 8.240 nan 0.000 0.499 85 P HA 0.450 nan 4.420 nan 0.000 0.272 85 P C 1.222 178.529 177.300 0.011 0.000 1.240 85 P CA 1.223 64.326 63.100 0.005 0.000 0.791 85 P CB 0.036 31.775 31.700 0.065 0.000 0.978 86 G N 1.138 109.968 108.800 0.051 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 -0.394 174.544 174.900 0.062 0.000 1.299 86 G CA 0.209 45.349 45.100 0.066 0.000 0.989 86 G HN 0.675 nan 8.290 nan 0.000 0.547 87 D N 1.778 122.225 120.400 0.078 0.000 2.232 87 D HA 0.364 5.005 4.640 0.000 0.000 0.242 87 D C -0.523 175.820 176.300 0.072 0.000 1.093 87 D CA -1.334 52.725 54.000 0.099 0.000 0.845 87 D CB 1.732 42.617 40.800 0.143 0.000 1.124 87 D HN 0.096 nan 8.370 nan 0.000 0.467 88 P HA -0.104 nan 4.420 nan 0.000 0.221 88 P C 1.101 178.477 177.300 0.126 0.000 1.145 88 P CA 0.831 63.998 63.100 0.112 0.000 0.795 88 P CB 0.412 32.188 31.700 0.128 0.000 0.775 89 L N -1.134 120.118 121.223 0.048 0.000 2.857 89 L HA 0.224 4.564 4.340 0.000 0.000 0.249 89 L C 0.301 177.136 176.870 -0.058 0.000 1.172 89 L CA -0.302 54.530 54.840 -0.015 0.000 0.980 89 L CB 0.721 42.760 42.059 -0.033 0.000 1.299 89 L HN -0.294 nan 8.230 nan 0.000 0.535 90 V N 1.107 120.987 119.914 -0.056 0.000 2.370 90 V HA 0.503 4.623 4.120 0.000 0.000 0.283 90 V C 0.984 176.949 176.094 -0.215 0.000 1.023 90 V CA -0.257 61.968 62.300 -0.125 0.000 0.857 90 V CB 1.153 32.949 31.823 -0.044 0.000 0.985 90 V HN 0.386 nan 8.190 nan 0.000 0.443 91 A N 3.709 126.330 122.820 -0.331 0.000 2.822 91 A HA -0.141 4.179 4.320 0.000 0.000 0.287 91 A C 0.629 178.000 177.584 -0.354 0.000 1.479 91 A CA 1.317 53.064 52.037 -0.482 0.000 0.779 91 A CB -2.031 16.429 19.000 -0.900 0.000 1.022 91 A HN 1.522 nan 8.150 nan 0.000 0.532 92 T N -4.752 109.624 114.554 -0.297 0.000 2.812 92 T HA 0.731 5.082 4.350 0.000 0.000 0.294 92 T C 0.423 174.934 174.700 -0.314 0.000 1.159 92 T CA 0.439 62.318 62.100 -0.368 0.000 1.008 92 T CB 1.601 70.144 68.868 -0.542 0.000 1.289 92 T HN 1.380 nan 8.240 nan 0.000 0.514 93 T N -1.767 112.574 114.554 -0.354 0.000 3.215 93 T HA 0.216 4.566 4.350 0.000 0.000 0.271 93 T C 0.819 175.436 174.700 -0.139 0.000 1.012 93 T CA -0.310 61.672 62.100 -0.197 0.000 0.899 93 T CB -0.530 68.263 68.868 -0.124 0.000 1.089 93 T HN 0.677 nan 8.240 nan 0.000 0.552 94 H N 1.507 120.523 119.070 -0.089 0.000 2.491 94 H HA 0.262 4.818 4.556 0.000 0.000 0.290 94 H C 2.482 177.657 175.328 -0.254 0.000 1.050 94 H CA 0.832 56.807 56.048 -0.122 0.000 1.309 94 H CB -0.549 29.203 29.762 -0.016 0.000 1.392 94 H HN 0.602 nan 8.280 nan 0.000 0.554 95 A N 1.196 123.940 122.820 -0.126 0.000 1.940 95 A HA -0.204 4.116 4.320 0.000 0.000 0.219 95 A C 2.356 179.830 177.584 -0.183 0.000 1.176 95 A CA 1.678 53.592 52.037 -0.205 0.000 0.631 95 A CB -0.300 18.613 19.000 -0.145 0.000 0.814 95 A HN 0.364 nan 8.150 nan 0.000 0.446 96 E N 0.409 120.535 120.200 -0.123 0.000 2.204 96 E HA -0.162 4.188 4.350 0.000 0.000 0.195 96 E C 1.786 178.328 176.600 -0.096 0.000 0.990 96 E CA 0.983 57.327 56.400 -0.094 0.000 0.821 96 E CB -0.266 29.392 29.700 -0.069 0.000 0.750 96 E HN 0.696 nan 8.360 nan 0.000 0.477 97 L N 0.088 121.227 121.223 -0.140 0.000 2.275 97 L HA -0.100 4.240 4.340 0.000 0.000 0.215 97 L C 2.680 179.564 176.870 0.023 0.000 1.119 97 L CA 0.777 55.534 54.840 -0.138 0.000 0.790 97 L CB -0.297 41.541 42.059 -0.368 0.000 0.919 97 L HN 0.007 nan 8.230 nan 0.000 0.443 98 R N 0.082 120.520 120.500 -0.103 0.000 2.148 98 R HA -0.043 4.297 4.340 0.000 0.000 0.223 98 R C 2.200 178.498 176.300 -0.004 0.000 1.088 98 R CA 1.025 57.098 56.100 -0.044 0.000 0.985 98 R CB -0.204 29.980 30.300 -0.193 0.000 0.880 98 R HN 0.377 nan 8.270 nan 0.000 0.451 99 I N 0.530 121.082 120.570 -0.029 0.000 2.286 99 I HA -0.223 3.947 4.170 0.000 0.000 0.245 99 I C 2.308 178.432 176.117 0.011 0.000 1.104 99 I CA 1.215 62.505 61.300 -0.017 0.000 1.397 99 I CB -0.242 37.740 38.000 -0.029 0.000 1.072 99 I HN 0.111 nan 8.210 nan 0.000 0.417 100 R N 1.010 121.530 120.500 0.032 0.000 2.096 100 R HA -0.115 4.225 4.340 0.000 0.000 0.235 100 R C 2.476 178.820 176.300 0.073 0.000 1.127 100 R CA 1.438 57.573 56.100 0.058 0.000 0.968 100 R CB -0.486 29.876 30.300 0.103 0.000 0.861 100 R HN 0.352 nan 8.270 nan 0.000 0.440 101 A N 1.844 124.731 122.820 0.112 0.000 1.877 101 A HA -0.225 4.095 4.320 0.000 0.000 0.216 101 A C 2.122 179.730 177.584 0.041 0.000 1.186 101 A CA 1.578 53.675 52.037 0.100 0.000 0.620 101 A CB -0.431 18.671 19.000 0.170 0.000 0.822 101 A HN 0.251 nan 8.150 nan 0.000 0.443 102 K N -0.323 120.093 120.400 0.026 0.000 2.009 102 K HA -0.194 4.126 4.320 0.000 0.000 0.210 102 K C 2.193 178.793 176.600 -0.001 0.000 1.049 102 K CA 1.720 58.008 56.287 0.001 0.000 0.929 102 K CB -0.238 32.255 32.500 -0.011 0.000 0.714 102 K HN 0.427 nan 8.250 nan 0.000 0.440 103 R N -0.326 120.175 120.500 0.002 0.000 2.193 103 R HA -0.076 4.264 4.340 0.000 0.000 0.229 103 R C 1.911 178.208 176.300 -0.004 0.000 1.110 103 R CA 0.975 57.074 56.100 -0.002 0.000 0.988 103 R CB -0.135 30.164 30.300 -0.002 0.000 0.871 103 R HN 0.244 nan 8.270 nan 0.000 0.458 104 A N 0.099 122.918 122.820 -0.002 0.000 2.251 104 A HA 0.255 4.575 4.320 0.000 0.000 0.209 104 A C 1.315 178.891 177.584 -0.013 0.000 1.187 104 A CA 0.546 52.575 52.037 -0.012 0.000 0.823 104 A CB 0.030 19.018 19.000 -0.020 0.000 0.846 104 A HN 0.390 nan 8.150 nan 0.000 0.486 105 G N -1.220 107.575 108.800 -0.008 0.000 2.160 105 G HA2 -0.178 3.782 3.960 0.000 0.000 0.251 105 G HA3 -0.178 3.782 3.960 0.000 0.000 0.251 105 G C 0.004 174.901 174.900 -0.005 0.000 1.008 105 G CA 0.280 45.376 45.100 -0.007 0.000 0.724 105 G HN 0.865 nan 8.290 nan 0.000 0.514 106 V N 1.034 120.946 119.914 -0.003 0.000 2.384 106 V HA 0.445 4.565 4.120 0.000 0.000 0.287 106 V C 0.272 176.369 176.094 0.005 0.000 1.020 106 V CA -1.279 61.021 62.300 -0.000 0.000 0.850 106 V CB 1.766 33.584 31.823 -0.008 0.000 0.987 106 V HN 0.295 nan 8.190 nan 0.000 0.436 107 E N 2.916 123.119 120.200 0.005 0.000 2.373 107 E HA 0.356 4.706 4.350 0.000 0.000 0.267 107 E C 0.121 176.713 176.600 -0.014 0.000 1.032 107 E CA 0.046 56.432 56.400 -0.024 0.000 0.889 107 E CB 1.607 31.322 29.700 0.025 0.000 0.984 107 E HN 0.807 nan 8.360 nan 0.000 0.425 108 S N 2.088 117.730 115.700 -0.097 0.000 2.568 108 S HA 0.702 5.172 4.470 0.000 0.000 0.293 108 S C -1.103 173.397 174.600 -0.167 0.000 1.089 108 S CA -0.771 57.450 58.200 0.036 0.000 0.945 108 S CB 0.927 64.287 63.200 0.267 0.000 1.077 108 S HN 0.359 nan 8.310 nan 0.000 0.485 109 Y N -0.122 120.231 120.300 0.088 0.000 2.545 109 Y HA 0.662 5.213 4.550 0.000 0.000 0.348 109 Y C -0.539 175.513 175.900 0.252 0.000 1.002 109 Y CA -1.060 57.121 58.100 0.135 0.000 1.039 109 Y CB 2.233 40.776 38.460 0.138 0.000 1.271 109 Y HN 0.628 nan 8.280 nan 0.000 0.467 110 V N 4.537 124.617 119.914 0.277 0.000 2.448 110 V HA 0.447 4.567 4.120 0.000 0.000 0.295 110 V C -0.758 175.326 176.094 -0.016 0.000 1.025 110 V CA -0.738 61.627 62.300 0.108 0.000 0.859 110 V CB 1.629 33.383 31.823 -0.115 0.000 0.988 110 V HN 0.459 nan 8.190 nan 0.000 0.431 111 I N 4.482 125.044 120.570 -0.014 0.000 2.382 111 I HA 0.431 4.601 4.170 0.000 0.000 0.285 111 I C 0.361 176.414 176.117 -0.107 0.000 1.007 111 I CA -0.510 60.769 61.300 -0.036 0.000 1.142 111 I CB 0.969 38.988 38.000 0.032 0.000 1.289 111 I HN 0.598 nan 8.210 nan 0.000 0.453 112 H N 4.338 123.459 119.070 0.085 0.000 2.597 112 H HA 0.701 5.257 4.556 0.000 0.000 0.370 112 H C 0.029 175.389 175.328 0.054 0.000 1.281 112 H CA -0.296 55.792 56.048 0.067 0.000 1.422 112 H CB 1.654 31.451 29.762 0.059 0.000 1.524 112 H HN 0.736 nan 8.280 nan 0.000 0.607 113 A N 1.280 124.213 122.820 0.188 0.000 2.602 113 A HA 0.468 4.789 4.320 0.000 0.000 0.290 113 A C -2.747 174.901 177.584 0.107 0.000 1.114 113 A CA -1.670 50.436 52.037 0.115 0.000 0.683 113 A CB 0.849 19.897 19.000 0.080 0.000 1.281 113 A HN 0.377 nan 8.150 nan 0.000 0.416 114 P HA 0.219 nan 4.420 nan 0.000 0.264 114 P C -0.362 176.988 177.300 0.083 0.000 1.183 114 P CA 0.532 63.674 63.100 0.070 0.000 0.763 114 P CB 0.790 32.525 31.700 0.058 0.000 0.807 115 S N 2.413 118.165 115.700 0.087 0.000 2.536 115 S HA 0.335 4.805 4.470 0.000 0.000 0.298 115 S C 0.918 175.584 174.600 0.109 0.000 1.083 115 S CA -0.688 57.582 58.200 0.117 0.000 0.995 115 S CB 0.546 63.840 63.200 0.156 0.000 1.058 115 S HN 0.308 nan 8.310 nan 0.000 0.488 116 I N 4.372 125.024 120.570 0.137 0.000 2.454 116 I HA -0.018 4.153 4.170 0.000 0.000 0.254 116 I C 1.629 177.782 176.117 0.060 0.000 1.156 116 I CA 1.531 62.886 61.300 0.091 0.000 1.433 116 I CB -0.601 37.476 38.000 0.129 0.000 1.082 116 I HN 0.900 nan 8.210 nan 0.000 0.432 117 Y N 0.877 121.187 120.300 0.018 0.000 2.256 117 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 117 Y C 2.646 178.448 175.900 -0.165 0.000 1.155 117 Y CA 1.848 59.918 58.100 -0.050 0.000 1.203 117 Y CB -0.445 38.066 38.460 0.084 0.000 0.980 117 Y HN 0.417 nan 8.280 nan 0.000 0.530 118 S N -1.168 114.461 115.700 -0.118 0.000 2.497 118 S HA 0.220 4.690 4.470 0.000 0.000 0.221 118 S C 2.096 176.582 174.600 -0.189 0.000 1.037 118 S CA 0.164 58.230 58.200 -0.223 0.000 0.920 118 S CB -0.541 62.604 63.200 -0.092 0.000 0.800 118 S HN 0.359 nan 8.310 nan 0.000 0.505 119 A N 2.331 125.082 122.820 -0.114 0.000 2.076 119 A HA 0.039 4.359 4.320 0.000 0.000 0.220 119 A C 2.264 179.764 177.584 -0.140 0.000 1.160 119 A CA 1.508 53.489 52.037 -0.093 0.000 0.653 119 A CB -1.224 17.751 19.000 -0.042 0.000 0.801 119 A HN 1.099 nan 8.150 nan 0.000 0.455 120 V N -2.107 117.670 119.914 -0.228 0.000 3.186 120 V HA -0.037 4.083 4.120 0.000 0.000 0.270 120 V C 2.053 178.020 176.094 -0.212 0.000 1.149 120 V CA 1.420 63.570 62.300 -0.250 0.000 1.160 120 V CB -1.768 29.801 31.823 -0.423 0.000 0.758 120 V HN 0.385 nan 8.190 nan 0.000 0.516 121 G N 0.315 108.989 108.800 -0.210 0.000 2.470 121 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 121 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 121 G C 1.444 176.246 174.900 -0.162 0.000 1.121 121 G CA 0.854 45.859 45.100 -0.158 0.000 0.766 121 G HN 0.585 nan 8.290 nan 0.000 0.553 122 I N 1.901 122.400 120.570 -0.119 0.000 2.916 122 I HA -0.113 4.057 4.170 0.000 0.000 0.267 122 I C 2.736 178.821 176.117 -0.053 0.000 1.263 122 I CA 1.536 62.797 61.300 -0.066 0.000 1.471 122 I CB 0.047 38.039 38.000 -0.014 0.000 1.089 122 I HN 0.301 nan 8.210 nan 0.000 0.468 123 T N -2.815 111.674 114.554 -0.109 0.000 3.118 123 T HA 0.159 4.509 4.350 0.000 0.000 0.260 123 T C 1.557 176.098 174.700 -0.264 0.000 1.139 123 T CA 0.598 62.664 62.100 -0.057 0.000 1.085 123 T CB 0.204 69.039 68.868 -0.056 0.000 0.934 123 T HN 0.520 nan 8.240 nan 0.000 0.518 124 G N 1.068 109.455 108.800 -0.689 0.000 2.199 124 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 124 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 124 G C -0.037 174.603 174.900 -0.433 0.000 0.982 124 G CA 0.068 44.534 45.100 -1.057 0.000 0.632 124 G HN 0.624 nan 8.290 nan 0.000 0.529 125 L N 2.120 123.184 121.223 -0.264 0.000 2.367 125 L HA 0.382 4.722 4.340 0.000 0.000 0.275 125 L C 0.705 177.596 176.870 0.034 0.000 1.129 125 L CA -1.195 53.514 54.840 -0.217 0.000 0.839 125 L CB 0.485 42.349 42.059 -0.324 0.000 1.133 125 L HN 0.114 nan 8.230 nan 0.000 0.453 126 H N 4.181 123.256 119.070 0.010 0.000 3.046 126 H HA 0.003 4.559 4.556 0.000 0.000 0.303 126 H C 1.100 176.480 175.328 0.086 0.000 1.002 126 H CA -0.234 55.806 56.048 -0.014 0.000 1.460 126 H CB 0.827 30.472 29.762 -0.195 0.000 1.493 126 H HN 0.468 nan 8.280 nan 0.000 0.559 127 I N 3.404 124.114 120.570 0.233 0.000 2.248 127 I HA -0.328 3.842 4.170 0.000 0.000 0.248 127 I C 2.256 178.490 176.117 0.195 0.000 1.107 127 I CA 1.463 62.859 61.300 0.161 0.000 1.373 127 I CB -0.963 37.021 38.000 -0.027 0.000 1.055 127 I HN 0.697 nan 8.210 nan 0.000 0.418 128 Y N 1.315 121.683 120.300 0.113 0.000 2.497 128 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 128 Y C 2.041 177.996 175.900 0.091 0.000 1.137 128 Y CA 0.811 58.953 58.100 0.070 0.000 1.285 128 Y CB -1.012 37.451 38.460 0.005 0.000 0.991 128 Y HN 0.007 nan 8.280 nan 0.000 0.556 129 K N 0.015 120.066 120.400 -0.582 0.000 2.487 129 K HA 0.076 4.396 4.320 0.000 0.000 0.192 129 K C -0.675 175.712 176.600 -0.355 0.000 1.027 129 K CA -0.144 55.789 56.287 -0.590 0.000 1.054 129 K CB -0.113 31.886 32.500 -0.834 0.000 0.824 129 K HN 0.132 nan 8.250 nan 0.000 0.510 130 F N 0.771 120.630 119.950 -0.152 0.000 2.456 130 F HA 0.159 4.686 4.527 0.000 0.000 0.358 130 F C 1.454 177.237 175.800 -0.028 0.000 1.095 130 F CA -0.279 57.688 58.000 -0.055 0.000 1.216 130 F CB 0.888 39.851 39.000 -0.062 0.000 1.125 130 F HN -0.034 nan 8.300 nan 0.000 0.549 131 G N 2.583 111.450 108.800 0.112 0.000 2.882 131 G HA2 0.199 4.159 3.960 0.000 0.000 0.164 131 G HA3 0.199 4.159 3.960 0.000 0.000 0.164 131 G C -0.593 174.409 174.900 0.171 0.000 1.429 131 G CA -0.768 44.395 45.100 0.103 0.000 1.059 131 G HN 0.540 nan 8.290 nan 0.000 0.581 132 K N -0.219 120.261 120.400 0.133 0.000 2.469 132 K HA 0.234 4.554 4.320 0.000 0.000 0.274 132 K C -0.207 176.509 176.600 0.193 0.000 0.983 132 K CA 0.102 56.480 56.287 0.152 0.000 0.974 132 K CB 0.167 32.734 32.500 0.110 0.000 0.913 132 K HN 0.304 nan 8.250 nan 0.000 0.493 133 S N 0.696 116.536 115.700 0.234 0.000 2.718 133 S HA 0.815 5.285 4.470 0.000 0.000 0.300 133 S C -1.039 173.720 174.600 0.266 0.000 1.117 133 S CA -0.720 57.648 58.200 0.280 0.000 1.002 133 S CB 1.837 65.296 63.200 0.432 0.000 1.092 133 S HN 0.787 nan 8.310 nan 0.000 0.542 134 A N 0.634 123.630 122.820 0.293 0.000 2.602 134 A HA 0.811 5.131 4.320 0.000 0.000 0.290 134 A C -1.074 176.695 177.584 0.308 0.000 1.114 134 A CA -0.723 51.479 52.037 0.275 0.000 0.683 134 A CB 1.311 20.461 19.000 0.250 0.000 1.281 134 A HN 0.576 nan 8.150 nan 0.000 0.416 135 T N 0.846 115.532 114.554 0.220 0.000 2.824 135 T HA 0.509 4.859 4.350 0.000 0.000 0.282 135 T C -0.796 173.866 174.700 -0.065 0.000 0.993 135 T CA -0.292 61.885 62.100 0.128 0.000 0.967 135 T CB 1.330 70.254 68.868 0.094 0.000 0.960 135 T HN 0.603 nan 8.240 nan 0.000 0.441 136 V N 3.375 123.117 119.914 -0.288 0.000 2.356 136 V HA 0.544 4.664 4.120 0.000 0.000 0.258 136 V C 0.603 176.446 176.094 -0.419 0.000 1.065 136 V CA -0.668 61.192 62.300 -0.733 0.000 0.935 136 V CB 0.093 31.486 31.823 -0.716 0.000 1.061 136 V HN 1.055 nan 8.190 nan 0.000 0.484 137 A N 5.004 127.677 122.820 -0.245 0.000 2.310 137 A HA 0.693 5.013 4.320 0.000 0.000 0.299 137 A C -0.605 176.921 177.584 -0.097 0.000 1.147 137 A CA -0.478 51.497 52.037 -0.104 0.000 0.818 137 A CB 0.238 19.278 19.000 0.066 0.000 1.096 137 A HN 0.647 nan 8.150 nan 0.000 0.495 138 Y N 2.935 123.198 120.300 -0.062 0.000 2.620 138 Y HA 0.182 4.733 4.550 0.000 0.000 0.330 138 Y C -1.348 174.486 175.900 -0.110 0.000 1.186 138 Y CA -1.005 57.037 58.100 -0.097 0.000 1.467 138 Y CB -0.072 38.352 38.460 -0.061 0.000 1.262 138 Y HN 0.494 nan 8.280 nan 0.000 0.550 139 P HA 0.018 nan 4.420 nan 0.000 0.271 139 P C -0.789 176.527 177.300 0.027 0.000 1.218 139 P CA -0.251 62.756 63.100 -0.156 0.000 0.780 139 P CB 0.857 32.218 31.700 -0.565 0.000 0.901 140 N N 0.536 119.312 118.700 0.126 0.000 2.483 140 N HA 0.441 5.182 4.740 0.000 0.000 0.267 140 N C 0.674 176.270 175.510 0.144 0.000 0.998 140 N CA 0.547 53.665 53.050 0.114 0.000 0.918 140 N CB 0.864 39.417 38.487 0.109 0.000 1.215 140 N HN 0.729 nan 8.380 nan 0.000 0.500 141 G N 3.573 112.428 108.800 0.092 0.000 2.596 141 G HA2 -0.396 3.564 3.960 0.000 0.000 0.304 141 G HA3 -0.396 3.564 3.960 0.000 0.000 0.304 141 G C 0.581 175.564 174.900 0.137 0.000 1.189 141 G CA 0.408 45.567 45.100 0.099 0.000 0.986 141 G HN 0.630 nan 8.290 nan 0.000 0.548 142 N N 0.255 119.052 118.700 0.163 0.000 2.412 142 N HA 0.029 4.769 4.740 0.000 0.000 0.184 142 N C 0.400 176.042 175.510 0.220 0.000 1.101 142 N CA 0.433 53.583 53.050 0.166 0.000 0.881 142 N CB 0.176 38.744 38.487 0.135 0.000 0.969 142 N HN 0.533 nan 8.380 nan 0.000 0.459 143 W N 1.202 122.553 121.300 0.086 0.000 2.387 143 W HA 0.241 4.901 4.660 0.000 0.000 0.310 143 W C -1.275 175.330 176.519 0.143 0.000 1.181 143 W CA -0.543 56.864 57.345 0.102 0.000 1.333 143 W CB 0.019 29.517 29.460 0.063 0.000 1.286 143 W HN -0.173 nan 8.180 nan 0.000 0.455 144 F N 9.134 128.881 119.950 -0.338 0.000 2.359 144 F HA 0.391 4.918 4.527 0.000 0.000 0.369 144 F C -1.933 173.698 175.800 -0.282 0.000 1.084 144 F CA -2.933 54.961 58.000 -0.176 0.000 1.096 144 F CB 0.515 39.435 39.000 -0.133 0.000 1.335 144 F HN 0.127 nan 8.300 nan 0.000 0.457 145 P HA 0.184 nan 4.420 nan 0.000 0.268 145 P C 0.167 177.599 177.300 0.219 0.000 1.205 145 P CA 0.294 63.513 63.100 0.200 0.000 0.771 145 P CB 0.765 32.677 31.700 0.353 0.000 0.858 146 T N -3.627 110.899 114.554 -0.046 0.000 3.186 146 T HA 0.028 4.378 4.350 0.000 0.000 0.292 146 T C 1.385 175.825 174.700 -0.432 0.000 0.915 146 T CA 0.356 62.212 62.100 -0.407 0.000 0.902 146 T CB -0.772 67.924 68.868 -0.287 0.000 1.192 146 T HN 0.285 nan 8.240 nan 0.000 0.563 147 S N 2.043 117.657 115.700 -0.143 0.000 2.400 147 S HA -0.237 4.233 4.470 0.000 0.000 0.232 147 S C 1.941 176.551 174.600 0.017 0.000 1.025 147 S CA 1.326 59.520 58.200 -0.010 0.000 0.993 147 S CB -1.269 61.993 63.200 0.102 0.000 0.808 147 S HN 0.822 nan 8.310 nan 0.000 0.478 148 Y N -0.133 120.244 120.300 0.129 0.000 2.333 148 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 148 Y C 2.288 178.260 175.900 0.120 0.000 1.144 148 Y CA 0.436 58.603 58.100 0.110 0.000 1.228 148 Y CB -1.161 37.352 38.460 0.087 0.000 0.985 148 Y HN 0.310 nan 8.280 nan 0.000 0.542 149 Y N 1.907 122.024 120.300 -0.304 0.000 2.200 149 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 149 Y C 1.768 177.642 175.900 -0.043 0.000 1.137 149 Y CA 1.798 59.811 58.100 -0.144 0.000 1.163 149 Y CB -0.335 37.972 38.460 -0.255 0.000 0.988 149 Y HN 0.109 nan 8.280 nan 0.000 0.518 150 D N -0.520 119.944 120.400 0.107 0.000 2.178 150 D HA -0.161 4.479 4.640 0.000 0.000 0.202 150 D C 2.379 178.685 176.300 0.010 0.000 0.974 150 D CA 1.380 55.413 54.000 0.057 0.000 0.841 150 D CB -0.312 40.532 40.800 0.075 0.000 0.953 150 D HN 0.324 nan 8.370 nan 0.000 0.478 151 V N 1.530 121.471 119.914 0.044 0.000 2.295 151 V HA -0.223 3.897 4.120 0.000 0.000 0.246 151 V C 2.567 178.674 176.094 0.022 0.000 1.049 151 V CA 1.118 63.452 62.300 0.057 0.000 1.024 151 V CB -0.364 31.526 31.823 0.112 0.000 0.648 151 V HN 0.168 nan 8.190 nan 0.000 0.447 152 I N -0.139 120.430 120.570 -0.002 0.000 2.163 152 I HA -0.315 3.855 4.170 0.000 0.000 0.243 152 I C 2.578 178.646 176.117 -0.081 0.000 1.085 152 I CA 2.048 63.330 61.300 -0.031 0.000 1.347 152 I CB -0.489 37.482 38.000 -0.048 0.000 1.044 152 I HN 0.287 nan 8.210 nan 0.000 0.408 153 K N 1.156 121.463 120.400 -0.156 0.000 2.009 153 K HA -0.280 4.040 4.320 0.000 0.000 0.210 153 K C 2.162 178.726 176.600 -0.061 0.000 1.049 153 K CA 1.998 58.203 56.287 -0.137 0.000 0.929 153 K CB -0.157 32.247 32.500 -0.161 0.000 0.714 153 K HN 0.293 nan 8.250 nan 0.000 0.440 154 E N 0.096 120.276 120.200 -0.034 0.000 2.085 154 E HA -0.235 4.115 4.350 0.000 0.000 0.194 154 E C 1.689 178.281 176.600 -0.014 0.000 0.994 154 E CA 1.409 57.802 56.400 -0.012 0.000 0.801 154 E CB 0.025 29.730 29.700 0.008 0.000 0.743 154 E HN 0.333 nan 8.360 nan 0.000 0.453 155 N N 0.505 119.197 118.700 -0.014 0.000 2.080 155 N HA -0.126 4.614 4.740 0.000 0.000 0.189 155 N C 1.757 177.238 175.510 -0.048 0.000 1.036 155 N CA 1.433 54.467 53.050 -0.025 0.000 0.846 155 N CB -0.630 37.846 38.487 -0.018 0.000 1.015 155 N HN 0.252 nan 8.380 nan 0.000 0.423 156 A N 1.231 124.024 122.820 -0.046 0.000 1.940 156 A HA -0.180 4.140 4.320 0.000 0.000 0.219 156 A C 2.084 179.641 177.584 -0.046 0.000 1.176 156 A CA 1.550 53.558 52.037 -0.048 0.000 0.631 156 A CB -0.629 18.346 19.000 -0.041 0.000 0.814 156 A HN 0.372 nan 8.150 nan 0.000 0.446 157 E N -0.802 119.375 120.200 -0.038 0.000 2.204 157 E HA -0.152 4.198 4.350 0.000 0.000 0.195 157 E C 1.815 178.397 176.600 -0.030 0.000 0.990 157 E CA 0.941 57.323 56.400 -0.030 0.000 0.821 157 E CB -0.034 29.653 29.700 -0.022 0.000 0.750 157 E HN 0.587 nan 8.360 nan 0.000 0.477 158 R N -1.170 119.309 120.500 -0.036 0.000 2.334 158 R HA 0.144 4.484 4.340 0.000 0.000 0.216 158 R C 0.946 177.211 176.300 -0.059 0.000 0.905 158 R CA 0.474 56.552 56.100 -0.036 0.000 1.064 158 R CB 0.876 31.159 30.300 -0.028 0.000 1.046 158 R HN 0.164 nan 8.270 nan 0.000 0.508 159 G N 1.375 110.129 108.800 -0.076 0.000 2.143 159 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 159 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 159 G C 0.007 174.784 174.900 -0.206 0.000 0.991 159 G CA -0.061 44.973 45.100 -0.109 0.000 0.689 159 G HN 0.157 nan 8.290 nan 0.000 0.522 160 L N 0.669 121.770 121.223 -0.204 0.000 2.360 160 L HA 0.577 4.917 4.340 0.000 0.000 0.271 160 L C 0.766 177.438 176.870 -0.331 0.000 1.057 160 L CA -1.461 53.181 54.840 -0.329 0.000 0.803 160 L CB 0.874 42.823 42.059 -0.182 0.000 1.207 160 L HN 0.101 nan 8.230 nan 0.000 0.445 161 H N 0.295 119.136 119.070 -0.382 0.000 2.551 161 H HA 0.308 4.864 4.556 0.000 0.000 0.358 161 H C -0.585 174.524 175.328 -0.364 0.000 1.151 161 H CA -0.351 55.367 56.048 -0.549 0.000 1.374 161 H CB 1.135 30.153 29.762 -1.240 0.000 1.473 161 H HN 0.420 nan 8.280 nan 0.000 0.574 162 T N 3.248 117.758 114.554 -0.074 0.000 2.809 162 T HA 0.231 4.581 4.350 0.000 0.000 0.284 162 T C -0.037 174.741 174.700 0.131 0.000 0.992 162 T CA -0.687 61.450 62.100 0.061 0.000 0.957 162 T CB 1.062 69.964 68.868 0.057 0.000 0.942 162 T HN 0.211 nan 8.240 nan 0.000 0.439 163 L N 5.024 126.387 121.223 0.234 0.000 2.276 163 L HA 0.581 4.921 4.340 0.000 0.000 0.286 163 L C -1.179 175.654 176.870 -0.061 0.000 1.061 163 L CA -0.304 54.592 54.840 0.094 0.000 0.807 163 L CB 0.279 42.324 42.059 -0.023 0.000 1.177 163 L HN 0.599 nan 8.230 nan 0.000 0.429 164 L N 6.414 127.567 121.223 -0.117 0.000 2.318 164 L HA 0.409 4.750 4.340 0.000 0.000 0.277 164 L C -0.697 176.095 176.870 -0.130 0.000 1.008 164 L CA -0.442 54.352 54.840 -0.078 0.000 0.846 164 L CB 0.708 42.740 42.059 -0.045 0.000 1.220 164 L HN 0.457 nan 8.230 nan 0.000 0.423 165 F N 3.329 123.285 119.950 0.009 0.000 2.518 165 F HA 0.256 4.783 4.527 0.000 0.000 0.359 165 F C 0.520 176.284 175.800 -0.059 0.000 1.118 165 F CA 0.058 58.055 58.000 -0.005 0.000 1.287 165 F CB 0.499 39.501 39.000 0.004 0.000 1.132 165 F HN 0.218 nan 8.300 nan 0.000 0.587 166 L N 2.123 123.415 121.223 0.115 0.000 2.331 166 L HA 0.336 4.676 4.340 0.000 0.000 0.275 166 L C 0.001 176.851 176.870 -0.033 0.000 1.022 166 L CA -1.153 53.673 54.840 -0.024 0.000 0.812 166 L CB 1.175 43.215 42.059 -0.031 0.000 1.257 166 L HN 0.484 nan 8.230 nan 0.000 0.435 167 D N 1.861 122.149 120.400 -0.186 0.000 2.378 167 D HA 0.323 4.963 4.640 0.000 0.000 0.238 167 D C -0.732 175.562 176.300 -0.011 0.000 1.180 167 D CA 0.404 54.307 54.000 -0.161 0.000 0.895 167 D CB 1.122 41.686 40.800 -0.393 0.000 1.192 167 D HN 0.397 nan 8.370 nan 0.000 0.438 168 I N 0.826 121.470 120.570 0.122 0.000 2.692 168 I HA 0.252 4.422 4.170 0.000 0.000 0.293 168 I C -1.493 174.740 176.117 0.194 0.000 1.200 168 I CA -0.741 60.693 61.300 0.224 0.000 1.036 168 I CB 1.437 39.607 38.000 0.284 0.000 1.258 168 I HN 0.072 nan 8.210 nan 0.000 0.421 169 K N 6.882 127.353 120.400 0.117 0.000 2.624 169 K HA 0.433 4.754 4.320 0.000 0.000 0.200 169 K C 0.440 177.036 176.600 -0.006 0.000 1.036 169 K CA -0.237 56.080 56.287 0.050 0.000 1.029 169 K CB 1.454 33.945 32.500 -0.014 0.000 1.317 169 K HN 0.743 nan 8.250 nan 0.000 0.555 170 A N 2.237 125.128 122.820 0.118 0.000 1.859 170 A HA -0.231 4.089 4.320 0.000 0.000 0.217 170 A C 1.798 179.438 177.584 0.094 0.000 1.198 170 A CA 1.706 53.850 52.037 0.178 0.000 0.629 170 A CB -0.265 18.918 19.000 0.305 0.000 0.830 170 A HN 0.703 nan 8.150 nan 0.000 0.446 171 E N -0.567 119.674 120.200 0.069 0.000 2.265 171 E HA -0.154 4.196 4.350 0.000 0.000 0.196 171 E C 1.373 177.970 176.600 -0.005 0.000 0.996 171 E CA 1.183 57.606 56.400 0.039 0.000 0.832 171 E CB -0.082 29.630 29.700 0.021 0.000 0.756 171 E HN 0.600 nan 8.360 nan 0.000 0.491 172 K N -0.054 120.318 120.400 -0.048 0.000 2.358 172 K HA 0.198 4.518 4.320 0.000 0.000 0.197 172 K C -0.139 176.374 176.600 -0.145 0.000 1.025 172 K CA -0.163 56.073 56.287 -0.086 0.000 1.104 172 K CB 0.586 33.023 32.500 -0.106 0.000 0.855 172 K HN -0.045 nan 8.250 nan 0.000 0.531 173 R N 0.760 121.150 120.500 -0.183 0.000 3.516 173 R HA -0.165 4.175 4.340 0.000 0.000 0.271 173 R C -0.690 175.198 176.300 -0.687 0.000 1.098 173 R CA 0.645 56.540 56.100 -0.342 0.000 0.732 173 R CB -1.833 28.415 30.300 -0.087 0.000 1.152 173 R HN 0.254 nan 8.270 nan 0.000 0.455 174 M N 0.881 120.070 119.600 -0.685 0.000 2.149 174 M HA 0.334 4.814 4.480 0.000 0.000 0.342 174 M C -0.906 175.068 176.300 -0.543 0.000 1.068 174 M CA -0.308 54.698 55.300 -0.491 0.000 0.991 174 M CB 1.218 33.668 32.600 -0.251 0.000 1.596 174 M HN -0.052 nan 8.290 nan 0.000 0.439 175 Y N 2.670 123.054 120.300 0.140 0.000 2.332 175 Y HA 0.415 4.965 4.550 0.000 0.000 0.326 175 Y C 0.037 175.982 175.900 0.075 0.000 0.978 175 Y CA -1.023 57.136 58.100 0.099 0.000 1.205 175 Y CB 1.263 39.742 38.460 0.031 0.000 1.131 175 Y HN 0.661 nan 8.280 nan 0.000 0.462 176 M N 4.427 124.113 119.600 0.142 0.000 2.260 176 M HA 0.107 4.588 4.480 0.000 0.000 0.348 176 M C 0.191 176.482 176.300 -0.015 0.000 1.342 176 M CA 0.444 55.733 55.300 -0.019 0.000 1.040 176 M CB 0.408 32.771 32.600 -0.395 0.000 1.810 176 M HN 0.885 nan 8.290 nan 0.000 0.453 177 T N 2.345 116.911 114.554 0.020 0.000 2.902 177 T HA 0.570 4.920 4.350 0.000 0.000 0.280 177 T C 1.029 175.842 174.700 0.188 0.000 0.992 177 T CA -0.438 61.694 62.100 0.053 0.000 1.015 177 T CB 1.424 70.374 68.868 0.137 0.000 1.044 177 T HN 0.741 nan 8.240 nan 0.000 0.520 178 A N 1.587 124.638 122.820 0.385 0.000 1.972 178 A HA -0.095 4.225 4.320 0.000 0.000 0.219 178 A C 2.088 179.799 177.584 0.212 0.000 1.169 178 A CA 1.709 53.855 52.037 0.182 0.000 0.635 178 A CB -1.275 17.704 19.000 -0.035 0.000 0.810 178 A HN 0.906 nan 8.150 nan 0.000 0.446 179 N N 0.359 119.253 118.700 0.324 0.000 2.084 179 N HA -0.146 4.594 4.740 0.000 0.000 0.190 179 N C 1.603 177.225 175.510 0.188 0.000 1.030 179 N CA 1.728 54.946 53.050 0.280 0.000 0.849 179 N CB -0.345 38.302 38.487 0.267 0.000 1.012 179 N HN 0.657 nan 8.380 nan 0.000 0.423 180 E N 0.391 120.683 120.200 0.153 0.000 2.110 180 E HA -0.111 4.239 4.350 0.000 0.000 0.193 180 E C 1.982 178.616 176.600 0.058 0.000 0.988 180 E CA 0.988 57.455 56.400 0.112 0.000 0.804 180 E CB -0.152 29.616 29.700 0.113 0.000 0.745 180 E HN 0.443 nan 8.360 nan 0.000 0.458 181 A N 1.179 124.008 122.820 0.015 0.000 1.898 181 A HA -0.174 4.146 4.320 0.000 0.000 0.216 181 A C 2.168 179.726 177.584 -0.043 0.000 1.181 181 A CA 1.270 53.263 52.037 -0.073 0.000 0.620 181 A CB -0.408 18.530 19.000 -0.102 0.000 0.819 181 A HN 0.126 nan 8.150 nan 0.000 0.442 182 M N -0.775 118.865 119.600 0.066 0.000 2.117 182 M HA -0.143 4.338 4.480 0.000 0.000 0.262 182 M C 2.061 178.481 176.300 0.200 0.000 1.065 182 M CA 1.315 56.720 55.300 0.174 0.000 1.114 182 M CB -0.413 32.390 32.600 0.337 0.000 1.361 182 M HN 0.368 nan 8.290 nan 0.000 0.408 183 E N 0.647 120.951 120.200 0.174 0.000 2.051 183 E HA -0.159 4.191 4.350 0.000 0.000 0.192 183 E C 2.088 178.796 176.600 0.179 0.000 0.991 183 E CA 1.272 57.778 56.400 0.177 0.000 0.799 183 E CB -0.495 29.296 29.700 0.153 0.000 0.748 183 E HN 0.542 nan 8.360 nan 0.000 0.449 184 L N 0.440 121.757 121.223 0.157 0.000 2.046 184 L HA -0.191 4.149 4.340 0.000 0.000 0.208 184 L C 2.685 179.710 176.870 0.258 0.000 1.077 184 L CA 0.849 55.836 54.840 0.245 0.000 0.747 184 L CB -0.462 41.699 42.059 0.171 0.000 0.896 184 L HN 0.103 nan 8.230 nan 0.000 0.432 185 L N -0.613 120.672 121.223 0.103 0.000 2.046 185 L HA -0.243 4.097 4.340 0.000 0.000 0.208 185 L C 2.507 179.480 176.870 0.172 0.000 1.077 185 L CA 1.176 56.016 54.840 0.000 0.000 0.747 185 L CB -0.355 41.202 42.059 -0.837 0.000 0.896 185 L HN 0.258 nan 8.230 nan 0.000 0.432 186 L N -0.561 120.827 121.223 0.275 0.000 2.131 186 L HA -0.238 4.102 4.340 0.000 0.000 0.210 186 L C 2.582 179.551 176.870 0.165 0.000 1.092 186 L CA 1.324 56.356 54.840 0.320 0.000 0.759 186 L CB -0.414 41.821 42.059 0.293 0.000 0.903 186 L HN 0.252 nan 8.230 nan 0.000 0.435 187 K N -0.551 119.925 120.400 0.126 0.000 2.103 187 K HA -0.094 4.227 4.320 0.000 0.000 0.204 187 K C 2.019 178.550 176.600 -0.114 0.000 1.052 187 K CA 0.990 57.293 56.287 0.027 0.000 0.945 187 K CB -0.077 32.472 32.500 0.083 0.000 0.722 187 K HN 0.121 nan 8.250 nan 0.000 0.443 188 V N 1.504 121.351 119.914 -0.112 0.000 2.427 188 V HA -0.215 3.905 4.120 0.000 0.000 0.248 188 V C 2.285 178.114 176.094 -0.442 0.000 1.051 188 V CA 1.884 63.975 62.300 -0.348 0.000 1.048 188 V CB -0.408 31.201 31.823 -0.357 0.000 0.666 188 V HN 0.327 nan 8.190 nan 0.000 0.456 189 E N 0.913 121.015 120.200 -0.164 0.000 2.077 189 E HA -0.236 4.114 4.350 0.000 0.000 0.193 189 E C 1.838 178.409 176.600 -0.048 0.000 0.989 189 E CA 1.743 58.142 56.400 -0.003 0.000 0.800 189 E CB -0.398 29.468 29.700 0.276 0.000 0.746 189 E HN 0.591 nan 8.360 nan 0.000 0.452 190 D N -0.499 119.874 120.400 -0.044 0.000 2.178 190 D HA -0.154 4.486 4.640 0.000 0.000 0.201 190 D C 1.795 178.033 176.300 -0.104 0.000 0.980 190 D CA 1.175 55.146 54.000 -0.049 0.000 0.842 190 D CB -0.134 40.644 40.800 -0.036 0.000 0.948 190 D HN 0.277 nan 8.370 nan 0.000 0.472 191 M N 0.672 120.163 119.600 -0.181 0.000 2.193 191 M HA -0.031 4.449 4.480 0.000 0.000 0.265 191 M C 1.637 177.814 176.300 -0.205 0.000 1.071 191 M CA 1.558 56.729 55.300 -0.214 0.000 1.140 191 M CB 0.195 32.609 32.600 -0.310 0.000 1.369 191 M HN -0.247 nan 8.290 nan 0.000 0.423 192 K N -0.461 119.780 120.400 -0.266 0.000 2.242 192 K HA 0.127 4.447 4.320 0.000 0.000 0.200 192 K C 0.023 176.581 176.600 -0.070 0.000 1.050 192 K CA 0.191 56.354 56.287 -0.206 0.000 0.981 192 K CB 0.275 32.558 32.500 -0.361 0.000 0.795 192 K HN 0.173 nan 8.250 nan 0.000 0.477 193 K N 0.009 120.387 120.400 -0.036 0.000 3.150 193 K HA -0.170 4.150 4.320 0.000 0.000 0.267 193 K C 0.563 177.219 176.600 0.093 0.000 1.028 193 K CA 0.160 56.471 56.287 0.039 0.000 0.753 193 K CB -1.742 30.761 32.500 0.006 0.000 1.288 193 K HN 0.510 nan 8.250 nan 0.000 0.473 194 G N -0.173 108.749 108.800 0.203 0.000 3.042 194 G HA2 0.300 4.260 3.960 0.000 0.000 0.212 194 G HA3 0.300 4.260 3.960 0.000 0.000 0.212 194 G C 1.070 176.047 174.900 0.129 0.000 1.166 194 G CA 0.454 45.664 45.100 0.182 0.000 0.767 194 G HN 0.789 nan 8.290 nan 0.000 0.546 195 G N -0.512 108.374 108.800 0.143 0.000 2.160 195 G HA2 -0.308 3.652 3.960 0.000 0.000 0.251 195 G HA3 -0.308 3.652 3.960 0.000 0.000 0.251 195 G C 1.046 175.985 174.900 0.065 0.000 1.008 195 G CA 0.540 45.692 45.100 0.086 0.000 0.724 195 G HN 0.472 nan 8.290 nan 0.000 0.514 196 V N -1.457 118.508 119.914 0.086 0.000 2.446 196 V HA 0.349 4.469 4.120 0.000 0.000 0.244 196 V C 0.961 177.112 176.094 0.095 0.000 1.039 196 V CA 1.890 64.165 62.300 -0.043 0.000 1.045 196 V CB -0.066 31.467 31.823 -0.483 0.000 0.681 196 V HN 0.461 nan 8.190 nan 0.000 0.459 197 F N 1.244 121.231 119.950 0.062 0.000 2.659 197 F HA 0.561 5.088 4.527 0.000 0.000 0.342 197 F C 0.047 175.921 175.800 0.123 0.000 1.168 197 F CA -0.388 57.673 58.000 0.102 0.000 1.003 197 F CB 1.339 40.439 39.000 0.166 0.000 1.267 197 F HN 0.093 nan 8.300 nan 0.000 0.463 198 T N 0.125 114.561 114.554 -0.196 0.000 2.742 198 T HA 0.306 4.656 4.350 0.000 0.000 0.282 198 T C 0.525 175.102 174.700 -0.204 0.000 1.025 198 T CA -0.689 61.354 62.100 -0.095 0.000 1.020 198 T CB 1.428 70.273 68.868 -0.039 0.000 1.317 198 T HN 0.316 nan 8.240 nan 0.000 0.538 199 D N 0.442 120.792 120.400 -0.083 0.000 2.309 199 D HA -0.048 4.592 4.640 0.000 0.000 0.212 199 D C 0.809 177.059 176.300 -0.083 0.000 0.968 199 D CA 0.973 54.936 54.000 -0.062 0.000 0.882 199 D CB 0.001 40.790 40.800 -0.019 0.000 0.918 199 D HN 0.543 nan 8.370 nan 0.000 0.503 200 D N 0.171 120.498 120.400 -0.122 0.000 2.349 200 D HA 0.003 4.643 4.640 0.000 0.000 0.214 200 D C 0.248 176.511 176.300 -0.062 0.000 1.063 200 D CA 0.225 54.128 54.000 -0.162 0.000 0.847 200 D CB 0.391 41.076 40.800 -0.191 0.000 0.933 200 D HN 0.013 nan 8.370 nan 0.000 0.513 201 T N 1.708 116.188 114.554 -0.124 0.000 2.901 201 T HA 0.153 4.503 4.350 0.000 0.000 0.301 201 T C 0.212 174.907 174.700 -0.007 0.000 1.012 201 T CA -0.440 61.578 62.100 -0.136 0.000 1.135 201 T CB 1.289 69.898 68.868 -0.431 0.000 0.936 201 T HN -0.044 nan 8.240 nan 0.000 0.539 202 L N 6.073 127.318 121.223 0.037 0.000 2.305 202 L HA 0.619 4.959 4.340 0.000 0.000 0.281 202 L C -0.310 176.527 176.870 -0.055 0.000 1.085 202 L CA -0.158 54.672 54.840 -0.017 0.000 0.813 202 L CB 0.441 42.477 42.059 -0.038 0.000 1.157 202 L HN 0.523 nan 8.230 nan 0.000 0.436 203 V N 3.042 122.916 119.914 -0.067 0.000 3.102 203 V HA 0.845 4.965 4.120 0.000 0.000 0.312 203 V C -0.932 175.115 176.094 -0.078 0.000 1.135 203 V CA -0.786 61.496 62.300 -0.030 0.000 1.022 203 V CB 1.958 33.815 31.823 0.057 0.000 1.056 203 V HN 0.516 nan 8.190 nan 0.000 0.436 204 V N 1.397 121.259 119.914 -0.087 0.000 2.709 204 V HA 0.693 4.813 4.120 0.000 0.000 0.308 204 V C -0.561 175.431 176.094 -0.171 0.000 1.062 204 V CA -0.491 61.735 62.300 -0.123 0.000 0.901 204 V CB 1.898 33.652 31.823 -0.116 0.000 1.003 204 V HN 0.845 nan 8.190 nan 0.000 0.425 205 V N 5.224 124.978 119.914 -0.266 0.000 2.540 205 V HA 0.584 4.704 4.120 0.000 0.000 0.302 205 V C -0.824 175.080 176.094 -0.317 0.000 1.035 205 V CA -0.640 61.411 62.300 -0.416 0.000 0.873 205 V CB 1.852 33.094 31.823 -0.968 0.000 0.992 205 V HN 0.650 nan 8.190 nan 0.000 0.428 206 L N 4.690 125.761 121.223 -0.252 0.000 2.372 206 L HA 0.919 5.259 4.340 0.000 0.000 0.274 206 L C -0.114 176.656 176.870 -0.167 0.000 0.988 206 L CA -0.370 54.368 54.840 -0.170 0.000 0.833 206 L CB 1.230 43.222 42.059 -0.111 0.000 1.236 206 L HN 0.774 nan 8.230 nan 0.000 0.410 207 A N 4.541 127.262 122.820 -0.164 0.000 2.331 207 A HA 0.785 5.105 4.320 0.000 0.000 0.320 207 A C 0.092 177.663 177.584 -0.022 0.000 1.138 207 A CA -0.598 51.379 52.037 -0.100 0.000 0.790 207 A CB 0.620 19.470 19.000 -0.250 0.000 1.206 207 A HN 0.792 nan 8.150 nan 0.000 0.470 208 R N -0.287 120.244 120.500 0.051 0.000 3.267 208 R HA -0.180 4.160 4.340 0.000 0.000 0.254 208 R C 0.464 176.693 176.300 -0.118 0.000 0.993 208 R CA 0.496 56.599 56.100 0.005 0.000 0.670 208 R CB -2.242 28.037 30.300 -0.036 0.000 1.125 208 R HN 1.389 nan 8.270 nan 0.000 0.434 209 A N 0.146 122.940 122.820 -0.044 0.000 2.483 209 A HA 0.468 4.788 4.320 0.000 0.000 0.238 209 A C 1.707 179.260 177.584 -0.052 0.000 1.070 209 A CA 0.998 53.001 52.037 -0.058 0.000 0.770 209 A CB 0.275 19.262 19.000 -0.023 0.000 1.008 209 A HN 1.051 nan 8.150 nan 0.000 0.497 210 G N 0.461 109.219 108.800 -0.070 0.000 2.345 210 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 210 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 210 G C 0.848 175.672 174.900 -0.127 0.000 1.058 210 G CA 0.778 45.868 45.100 -0.017 0.000 0.632 210 G HN 2.160 nan 8.290 nan 0.000 0.508 211 S N 0.659 116.064 115.700 -0.491 0.000 2.608 211 S HA 0.578 5.049 4.470 0.000 0.000 0.261 211 S C 1.426 175.869 174.600 -0.261 0.000 1.314 211 S CA 0.246 58.040 58.200 -0.678 0.000 0.992 211 S CB 1.222 63.684 63.200 -1.231 0.000 0.935 211 S HN 0.489 nan 8.310 nan 0.000 0.564 212 L N 0.837 121.966 121.223 -0.157 0.000 2.217 212 L HA 0.176 4.516 4.340 0.000 0.000 0.211 212 L C 0.429 177.249 176.870 -0.082 0.000 1.107 212 L CA 1.300 56.094 54.840 -0.078 0.000 0.783 212 L CB -1.174 40.866 42.059 -0.032 0.000 0.919 212 L HN 0.676 nan 8.230 nan 0.000 0.442 213 N N -0.438 118.195 118.700 -0.110 0.000 2.813 213 N HA 0.217 4.957 4.740 0.000 0.000 0.282 213 N C -2.490 172.958 175.510 -0.103 0.000 1.748 213 N CA -0.946 52.054 53.050 -0.082 0.000 0.860 213 N CB 0.558 39.014 38.487 -0.052 0.000 1.204 213 N HN 0.064 nan 8.380 nan 0.000 0.490 214 P HA 0.109 nan 4.420 nan 0.000 0.272 214 P C -0.427 176.836 177.300 -0.062 0.000 1.240 214 P CA -0.136 62.897 63.100 -0.112 0.000 0.791 214 P CB 0.822 32.455 31.700 -0.111 0.000 0.978 215 T N 2.155 116.679 114.554 -0.049 0.000 2.728 215 T HA 0.441 4.791 4.350 0.000 0.000 0.296 215 T C 0.293 174.967 174.700 -0.044 0.000 0.940 215 T CA -0.085 62.004 62.100 -0.018 0.000 1.013 215 T CB -0.348 68.536 68.868 0.026 0.000 0.912 215 T HN 0.208 nan 8.240 nan 0.000 0.484 216 I N 4.609 125.164 120.570 -0.025 0.000 2.411 216 I HA 0.477 4.647 4.170 0.000 0.000 0.284 216 I C 0.043 176.149 176.117 -0.018 0.000 1.012 216 I CA -0.839 60.441 61.300 -0.034 0.000 1.119 216 I CB 0.956 38.956 38.000 0.000 0.000 1.261 216 I HN 0.237 nan 8.210 nan 0.000 0.448 217 R N 4.562 125.036 120.500 -0.044 0.000 2.686 217 R HA 0.858 5.198 4.340 0.000 0.000 0.283 217 R C -1.204 175.066 176.300 -0.049 0.000 0.978 217 R CA -0.932 55.168 56.100 0.001 0.000 0.897 217 R CB 2.635 33.029 30.300 0.158 0.000 1.192 217 R HN 0.689 nan 8.270 nan 0.000 0.457 218 A N 0.674 123.467 122.820 -0.045 0.000 2.414 218 A HA 0.926 5.246 4.320 0.000 0.000 0.306 218 A C -0.431 177.078 177.584 -0.125 0.000 1.054 218 A CA -0.216 51.767 52.037 -0.090 0.000 0.724 218 A CB 2.203 21.144 19.000 -0.099 0.000 1.267 218 A HN 0.815 nan 8.150 nan 0.000 0.418 219 G N -0.325 108.363 108.800 -0.187 0.000 2.315 219 G HA2 0.470 4.430 3.960 0.000 0.000 0.294 219 G HA3 0.470 4.430 3.960 0.000 0.000 0.294 219 G C -1.746 172.966 174.900 -0.313 0.000 1.300 219 G CA -0.757 44.150 45.100 -0.322 0.000 0.843 219 G HN 0.638 nan 8.290 nan 0.000 0.527 220 Y N -0.035 120.259 120.300 -0.010 0.000 2.336 220 Y HA 0.359 4.909 4.550 0.000 0.000 0.331 220 Y C 2.034 177.922 175.900 -0.020 0.000 1.211 220 Y CA -0.216 57.862 58.100 -0.037 0.000 1.346 220 Y CB 1.158 39.594 38.460 -0.039 0.000 1.271 220 Y HN 0.220 nan 8.280 nan 0.000 0.538 221 V N 2.673 122.641 119.914 0.089 0.000 2.324 221 V HA -0.384 3.736 4.120 0.000 0.000 0.250 221 V C 2.192 178.349 176.094 0.105 0.000 1.060 221 V CA 2.527 64.862 62.300 0.058 0.000 1.042 221 V CB -0.636 31.125 31.823 -0.102 0.000 0.650 221 V HN 0.920 nan 8.190 nan 0.000 0.450 222 K N 0.024 120.478 120.400 0.090 0.000 2.160 222 K HA -0.247 4.073 4.320 0.000 0.000 0.206 222 K C 1.459 178.116 176.600 0.094 0.000 1.047 222 K CA 2.195 58.530 56.287 0.081 0.000 0.930 222 K CB -0.403 32.126 32.500 0.049 0.000 0.720 222 K HN 0.453 nan 8.250 nan 0.000 0.450 223 D N 0.828 121.301 120.400 0.121 0.000 2.277 223 D HA 0.044 4.684 4.640 0.000 0.000 0.209 223 D C 2.048 178.405 176.300 0.095 0.000 0.970 223 D CA 0.718 54.778 54.000 0.100 0.000 0.874 223 D CB 0.179 41.045 40.800 0.111 0.000 0.982 223 D HN 0.235 nan 8.370 nan 0.000 0.504 224 L N 0.682 121.990 121.223 0.142 0.000 2.477 224 L HA 0.192 4.532 4.340 0.000 0.000 0.220 224 L C 2.381 179.403 176.870 0.253 0.000 1.106 224 L CA 0.040 55.017 54.840 0.229 0.000 0.851 224 L CB 0.149 42.419 42.059 0.352 0.000 0.994 224 L HN -0.079 nan 8.230 nan 0.000 0.462 225 I N 0.446 121.136 120.570 0.201 0.000 2.423 225 I HA -0.283 3.887 4.170 0.000 0.000 0.254 225 I C 2.024 178.230 176.117 0.148 0.000 1.151 225 I CA 1.539 62.962 61.300 0.206 0.000 1.421 225 I CB 0.089 38.196 38.000 0.179 0.000 1.079 225 I HN 0.240 nan 8.210 nan 0.000 0.431 226 R N 0.018 120.563 120.500 0.074 0.000 2.509 226 R HA 0.185 4.525 4.340 0.000 0.000 0.300 226 R C 0.191 176.444 176.300 -0.078 0.000 0.985 226 R CA -0.195 55.917 56.100 0.021 0.000 1.092 226 R CB 0.294 30.609 30.300 0.025 0.000 1.237 226 R HN 0.328 nan 8.270 nan 0.000 0.546 227 E N 1.491 121.577 120.200 -0.191 0.000 2.343 227 E HA -0.022 4.328 4.350 0.000 0.000 0.269 227 E C -0.853 175.314 176.600 -0.720 0.000 1.047 227 E CA -0.362 55.768 56.400 -0.450 0.000 0.874 227 E CB 0.838 30.194 29.700 -0.572 0.000 1.033 227 E HN -0.113 nan 8.360 nan 0.000 0.409 228 D N 3.458 123.546 120.400 -0.519 0.000 2.339 228 D HA 0.063 4.703 4.640 0.000 0.000 0.241 228 D C -0.507 175.535 176.300 -0.431 0.000 1.183 228 D CA -0.196 53.593 54.000 -0.351 0.000 0.859 228 D CB 0.224 40.940 40.800 -0.140 0.000 1.067 228 D HN 0.343 nan 8.370 nan 0.000 0.484 229 F N 2.213 122.189 119.950 0.044 0.000 2.693 229 F HA 0.357 4.884 4.527 0.000 0.000 0.303 229 F C 1.683 177.479 175.800 -0.007 0.000 1.097 229 F CA 0.324 58.286 58.000 -0.063 0.000 1.330 229 F CB -0.033 38.799 39.000 -0.281 0.000 1.067 229 F HN 0.580 nan 8.300 nan 0.000 0.565 230 G N 0.224 109.149 108.800 0.208 0.000 2.728 230 G HA2 -0.204 3.756 3.960 0.000 0.000 0.294 230 G HA3 -0.204 3.756 3.960 0.000 0.000 0.294 230 G C -0.834 174.269 174.900 0.339 0.000 1.342 230 G CA -1.048 44.178 45.100 0.209 0.000 0.866 230 G HN 0.036 nan 8.290 nan 0.000 0.534 231 D N 2.204 122.745 120.400 0.236 0.000 2.378 231 D HA 0.391 5.031 4.640 0.000 0.000 0.238 231 D C -1.209 175.234 176.300 0.239 0.000 1.180 231 D CA 0.123 54.241 54.000 0.197 0.000 0.895 231 D CB 0.501 41.382 40.800 0.134 0.000 1.192 231 D HN 0.375 nan 8.370 nan 0.000 0.438 232 P HA 0.195 nan 4.420 nan 0.000 0.275 232 P C -2.582 174.736 177.300 0.030 0.000 1.266 232 P CA -1.042 62.023 63.100 -0.058 0.000 0.793 232 P CB -0.135 31.493 31.700 -0.120 0.000 1.074 233 P HA 0.261 nan 4.420 nan 0.000 0.276 233 P C -0.720 176.740 177.300 0.266 0.000 1.244 233 P CA 0.075 63.210 63.100 0.059 0.000 0.801 233 P CB 0.948 32.673 31.700 0.041 0.000 1.006 234 H N -0.267 118.828 119.070 0.041 0.000 2.797 234 H HA 0.684 5.240 4.556 0.000 0.000 0.372 234 H C -0.647 174.669 175.328 -0.020 0.000 1.168 234 H CA -0.993 55.057 56.048 0.003 0.000 1.163 234 H CB 2.597 32.363 29.762 0.007 0.000 1.778 234 H HN 0.301 nan 8.280 nan 0.000 0.551 235 I N 2.074 122.674 120.570 0.049 0.000 2.722 235 I HA 0.220 4.390 4.170 0.000 0.000 0.295 235 I C -1.781 174.285 176.117 -0.086 0.000 1.161 235 I CA -0.932 60.351 61.300 -0.030 0.000 1.032 235 I CB 2.255 40.209 38.000 -0.076 0.000 1.244 235 I HN 0.318 nan 8.210 nan 0.000 0.421 236 L N 7.948 129.122 121.223 -0.082 0.000 2.346 236 L HA 0.690 5.030 4.340 0.000 0.000 0.274 236 L C -1.431 175.411 176.870 -0.048 0.000 1.007 236 L CA -0.182 54.612 54.840 -0.077 0.000 0.818 236 L CB 1.614 43.645 42.059 -0.047 0.000 1.284 236 L HN 0.425 nan 8.230 nan 0.000 0.424 237 I N 4.889 125.440 120.570 -0.031 0.000 2.498 237 I HA 0.409 4.579 4.170 0.000 0.000 0.290 237 I C -0.996 175.122 176.117 0.000 0.000 1.032 237 I CA -0.911 60.389 61.300 0.001 0.000 1.073 237 I CB 2.196 40.202 38.000 0.009 0.000 1.251 237 I HN 0.201 nan 8.210 nan 0.000 0.426 238 V N 7.757 127.683 119.914 0.020 0.000 2.293 238 V HA 0.294 4.414 4.120 0.000 0.000 0.275 238 V C -2.229 173.846 176.094 -0.031 0.000 1.021 238 V CA -1.736 60.590 62.300 0.043 0.000 0.815 238 V CB 0.958 32.860 31.823 0.132 0.000 1.025 238 V HN 0.536 nan 8.190 nan 0.000 0.448 239 P HA 0.229 nan 4.420 nan 0.000 0.269 239 P C 0.537 177.888 177.300 0.085 0.000 1.215 239 P CA 0.376 63.424 63.100 -0.087 0.000 0.780 239 P CB 0.866 32.426 31.700 -0.234 0.000 0.898 240 G N 1.410 110.373 108.800 0.271 0.000 2.630 240 G HA2 0.231 4.191 3.960 0.000 0.000 0.223 240 G HA3 0.231 4.191 3.960 0.000 0.000 0.223 240 G C -0.568 174.345 174.900 0.022 0.000 1.434 240 G CA -0.535 44.574 45.100 0.015 0.000 1.057 240 G HN 0.447 nan 8.290 nan 0.000 0.570 241 K N 0.027 120.402 120.400 -0.041 0.000 2.412 241 K HA 0.206 4.526 4.320 0.000 0.000 0.281 241 K C -0.158 176.444 176.600 0.003 0.000 1.027 241 K CA -0.054 56.215 56.287 -0.031 0.000 0.989 241 K CB 0.045 32.508 32.500 -0.062 0.000 0.935 241 K HN 0.198 nan 8.250 nan 0.000 0.475 242 L N 4.233 125.463 121.223 0.011 0.000 2.350 242 L HA 0.222 4.563 4.340 0.000 0.000 0.275 242 L C 0.265 177.136 176.870 0.003 0.000 1.099 242 L CA -0.777 54.084 54.840 0.034 0.000 0.808 242 L CB 0.739 42.798 42.059 0.000 0.000 1.149 242 L HN 0.659 nan 8.230 nan 0.000 0.442 243 H N 1.167 120.210 119.070 -0.044 0.000 2.547 243 H HA 0.203 4.759 4.556 0.000 0.000 0.362 243 H C 1.057 176.377 175.328 -0.013 0.000 1.181 243 H CA -0.023 56.023 56.048 -0.003 0.000 1.376 243 H CB 1.210 30.998 29.762 0.043 0.000 1.488 243 H HN 0.488 nan 8.280 nan 0.000 0.583 244 I N 1.075 121.713 120.570 0.115 0.000 2.286 244 I HA -0.257 3.913 4.170 0.000 0.000 0.248 244 I C 2.283 178.448 176.117 0.080 0.000 1.115 244 I CA 1.103 62.447 61.300 0.072 0.000 1.392 244 I CB -0.134 37.902 38.000 0.061 0.000 1.065 244 I HN 0.416 nan 8.210 nan 0.000 0.418 245 V N 0.855 120.840 119.914 0.119 0.000 2.515 245 V HA -0.237 3.883 4.120 0.000 0.000 0.250 245 V C 2.227 178.352 176.094 0.053 0.000 1.058 245 V CA 1.923 64.286 62.300 0.104 0.000 1.064 245 V CB -0.293 31.624 31.823 0.157 0.000 0.675 245 V HN 0.430 nan 8.190 nan 0.000 0.461 246 E N 0.316 120.491 120.200 -0.042 0.000 2.047 246 E HA -0.142 4.209 4.350 0.000 0.000 0.191 246 E C 2.331 178.920 176.600 -0.019 0.000 0.987 246 E CA 1.273 57.598 56.400 -0.124 0.000 0.799 246 E CB -0.390 29.168 29.700 -0.238 0.000 0.752 246 E HN 0.682 nan 8.360 nan 0.000 0.449 247 A N 1.644 124.461 122.820 -0.005 0.000 1.908 247 A HA -0.263 4.057 4.320 0.000 0.000 0.218 247 A C 1.938 179.536 177.584 0.023 0.000 1.181 247 A CA 1.615 53.652 52.037 -0.000 0.000 0.627 247 A CB -0.483 18.517 19.000 0.000 0.000 0.818 247 A HN 0.185 nan 8.150 nan 0.000 0.445 248 E N -1.783 118.444 120.200 0.045 0.000 2.077 248 E HA -0.228 4.123 4.350 0.000 0.000 0.193 248 E C 1.904 178.541 176.600 0.061 0.000 0.989 248 E CA 1.537 57.964 56.400 0.045 0.000 0.800 248 E CB -0.324 29.410 29.700 0.056 0.000 0.746 248 E HN 0.797 nan 8.360 nan 0.000 0.452 249 Y N 1.465 121.746 120.300 -0.031 0.000 2.163 249 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 249 Y C 1.996 177.866 175.900 -0.050 0.000 1.136 249 Y CA 1.268 59.347 58.100 -0.035 0.000 1.147 249 Y CB -0.143 38.296 38.460 -0.034 0.000 0.987 249 Y HN -0.063 nan 8.280 nan 0.000 0.509 250 L N -1.242 120.087 121.223 0.175 0.000 2.079 250 L HA -0.252 4.089 4.340 0.000 0.000 0.210 250 L C 2.274 179.125 176.870 -0.033 0.000 1.081 250 L CA 1.240 56.118 54.840 0.063 0.000 0.752 250 L CB -0.792 41.267 42.059 -0.000 0.000 0.896 250 L HN 0.141 nan 8.230 nan 0.000 0.433 251 V N -0.747 119.143 119.914 -0.039 0.000 2.323 251 V HA -0.175 3.945 4.120 0.000 0.000 0.244 251 V C 2.483 178.527 176.094 -0.084 0.000 1.041 251 V CA 1.484 63.750 62.300 -0.057 0.000 1.025 251 V CB -0.363 31.436 31.823 -0.039 0.000 0.656 251 V HN 0.386 nan 8.190 nan 0.000 0.451 252 E N -0.178 119.955 120.200 -0.111 0.000 2.107 252 E HA -0.079 4.271 4.350 0.000 0.000 0.191 252 E C 2.050 178.519 176.600 -0.218 0.000 0.982 252 E CA 1.129 57.440 56.400 -0.148 0.000 0.809 252 E CB 0.012 29.621 29.700 -0.151 0.000 0.756 252 E HN 0.456 nan 8.360 nan 0.000 0.459 253 I N -0.595 119.769 120.570 -0.342 0.000 3.445 253 I HA 0.099 4.269 4.170 0.000 0.000 0.288 253 I C 1.778 177.774 176.117 -0.201 0.000 1.198 253 I CA 0.462 61.528 61.300 -0.390 0.000 1.417 253 I CB -0.784 36.672 38.000 -0.907 0.000 1.205 253 I HN -0.143 nan 8.210 nan 0.000 0.448 254 A N 0.372 123.114 122.820 -0.131 0.000 2.387 254 A HA 0.491 4.811 4.320 0.000 0.000 0.234 254 A C 1.638 179.192 177.584 -0.050 0.000 1.253 254 A CA 0.481 52.486 52.037 -0.054 0.000 0.894 254 A CB -0.629 18.366 19.000 -0.009 0.000 0.963 254 A HN 0.509 nan 8.150 nan 0.000 0.508 255 G N -0.697 108.064 108.800 -0.066 0.000 2.249 255 G HA2 0.033 3.993 3.960 0.000 0.000 0.273 255 G HA3 0.033 3.993 3.960 0.000 0.000 0.273 255 G C 0.501 175.366 174.900 -0.058 0.000 1.036 255 G CA 0.563 45.631 45.100 -0.053 0.000 0.824 255 G HN 1.555 nan 8.290 nan 0.000 0.504 256 A N -0.122 122.653 122.820 -0.074 0.000 2.366 256 A HA 0.689 5.009 4.320 0.000 0.000 0.249 256 A C -1.362 176.163 177.584 -0.098 0.000 1.084 256 A CA -0.886 51.085 52.037 -0.110 0.000 0.794 256 A CB 0.336 19.263 19.000 -0.121 0.000 1.034 256 A HN 0.221 nan 8.150 nan 0.000 0.491 257 P HA 0.133 nan 4.420 nan 0.000 0.267 257 P C 0.436 177.716 177.300 -0.032 0.000 1.205 257 P CA -0.022 63.042 63.100 -0.060 0.000 0.765 257 P CB 0.437 32.111 31.700 -0.044 0.000 0.828 258 R N 2.829 123.323 120.500 -0.010 0.000 2.211 258 R HA -0.209 4.131 4.340 0.000 0.000 0.240 258 R C 1.844 178.151 176.300 0.011 0.000 1.144 258 R CA 1.511 57.608 56.100 -0.004 0.000 0.992 258 R CB -0.253 30.047 30.300 -0.000 0.000 0.869 258 R HN 0.670 nan 8.270 nan 0.000 0.462 259 E N 1.499 121.719 120.200 0.033 0.000 2.268 259 E HA -0.184 4.166 4.350 0.000 0.000 0.195 259 E C 1.833 178.463 176.600 0.050 0.000 0.995 259 E CA 1.174 57.605 56.400 0.051 0.000 0.836 259 E CB -0.467 29.287 29.700 0.090 0.000 0.763 259 E HN 0.615 nan 8.360 nan 0.000 0.491 260 I N -1.414 119.176 120.570 0.032 0.000 3.001 260 I HA -0.071 4.099 4.170 0.000 0.000 0.268 260 I C 1.995 178.116 176.117 0.007 0.000 1.267 260 I CA 0.448 61.759 61.300 0.019 0.000 1.472 260 I CB -0.208 37.775 38.000 -0.029 0.000 1.089 260 I HN 0.010 nan 8.210 nan 0.000 0.468 261 L N 0.802 122.029 121.223 0.006 0.000 2.191 261 L HA -0.017 4.323 4.340 0.000 0.000 0.212 261 L C 1.183 178.058 176.870 0.009 0.000 1.103 261 L CA 0.717 55.561 54.840 0.006 0.000 0.769 261 L CB -0.441 41.622 42.059 0.006 0.000 0.908 261 L HN 0.215 nan 8.230 nan 0.000 0.438 262 R N 1.175 121.682 120.500 0.012 0.000 2.891 262 R HA 0.224 4.564 4.340 0.000 0.000 0.248 262 R C -0.648 175.656 176.300 0.007 0.000 1.439 262 R CA -0.237 55.869 56.100 0.009 0.000 1.288 262 R CB -0.138 30.168 30.300 0.011 0.000 1.212 262 R HN -0.066 nan 8.270 nan 0.000 0.605 263 V N 3.002 122.916 119.914 0.000 0.000 2.715 263 V HA 0.028 4.148 4.120 0.000 0.000 0.299 263 V C 0.925 177.011 176.094 -0.013 0.000 1.054 263 V CA -0.252 62.042 62.300 -0.008 0.000 1.077 263 V CB 0.738 32.549 31.823 -0.019 0.000 0.972 263 V HN 0.491 nan 8.190 nan 0.000 0.484 264 N N 3.741 122.432 118.700 -0.015 0.000 2.767 264 N HA 0.226 4.966 4.740 0.000 0.000 0.238 264 N C 0.004 175.498 175.510 -0.027 0.000 1.083 264 N CA -0.158 52.881 53.050 -0.017 0.000 0.964 264 N CB 1.297 39.776 38.487 -0.014 0.000 1.252 264 N HN 0.644 nan 8.380 nan 0.000 0.512 265 V N 0.000 119.896 119.914 -0.031 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 265 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556