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 1oxv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVRIIVKNVS KVFKKGKVVA LDNVNINIEN GERFGILGPS GAGKTTFMRI DATA SEQUENCE IAGLDVPSTG ELYFDDRLVA SNGKLIVPPE DRKIGMVFQT WALYPNLTAF DATA SEQUENCE ENIAFPLTNM KMSKEEIRKR VEEVAKILDI HHVLNHFPRE LSGGQQQRVA DATA SEQUENCE LARALVKDPS LLLLDEPFSN LDARMRDSAR ALVKEVQSRL GVTLLVVSHD DATA SEQUENCE PADIFAIADR VGVLVKGKLV QVGKPEDLYD NPVSIQVASL IGEINELEGK DATA SEQUENCE VTNEGVVIGS LRFPVSVSSD RAIIGIRPED VKLSKDVIKD DSWILVGKGK DATA SEQUENCE VKVIGYQGGL FRITITPLDS EEEIFTYSDH PIHSGEEVLV YVRKDKIKVF DATA SEQUENCE EKN 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 V N 1.832 121.709 119.914 -0.061 0.000 2.760 2 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 2 V C -1.147 174.853 176.094 -0.158 0.000 1.077 2 V CA -0.479 61.762 62.300 -0.099 0.000 0.910 2 V CB 2.353 34.099 31.823 -0.129 0.000 1.008 2 V HN 0.198 nan 8.190 nan 0.000 0.424 3 R N 6.382 126.801 120.500 -0.135 0.000 2.357 3 R HA 0.556 4.896 4.340 -0.000 0.000 0.296 3 R C -1.016 175.148 176.300 -0.226 0.000 1.052 3 R CA -0.648 55.365 56.100 -0.144 0.000 0.988 3 R CB 1.312 31.565 30.300 -0.078 0.000 1.025 3 R HN 0.533 nan 8.270 nan 0.000 0.469 4 I N 5.216 125.638 120.570 -0.246 0.000 2.355 4 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 4 I C 0.204 176.263 176.117 -0.096 0.000 0.999 4 I CA -0.622 60.518 61.300 -0.266 0.000 1.163 4 I CB 1.242 39.033 38.000 -0.347 0.000 1.316 4 I HN 0.490 nan 8.210 nan 0.000 0.454 5 I N 6.680 127.268 120.570 0.030 0.000 2.328 5 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 5 I C -0.233 175.972 176.117 0.148 0.000 1.012 5 I CA -0.780 60.563 61.300 0.071 0.000 1.195 5 I CB 1.754 39.795 38.000 0.067 0.000 1.350 5 I HN 0.133 nan 8.210 nan 0.000 0.464 6 V N 7.181 127.157 119.914 0.102 0.000 2.333 6 V HA 0.294 4.414 4.120 -0.000 0.000 0.274 6 V C 0.122 176.288 176.094 0.120 0.000 1.028 6 V CA -0.666 61.713 62.300 0.132 0.000 0.851 6 V CB 1.035 32.966 31.823 0.179 0.000 1.000 6 V HN 0.623 nan 8.190 nan 0.000 0.456 7 K N 3.929 124.410 120.400 0.135 0.000 2.449 7 K HA 0.407 4.727 4.320 -0.000 0.000 0.257 7 K C 0.126 176.779 176.600 0.088 0.000 0.989 7 K CA -0.545 55.809 56.287 0.111 0.000 0.916 7 K CB 0.791 33.382 32.500 0.151 0.000 1.136 7 K HN 0.772 nan 8.250 nan 0.000 0.439 8 N N 0.125 118.866 118.700 0.069 0.000 2.714 8 N HA -0.188 4.552 4.740 -0.000 0.000 0.252 8 N C -0.707 174.834 175.510 0.053 0.000 1.014 8 N CA 0.039 53.121 53.050 0.054 0.000 0.735 8 N CB -0.893 37.620 38.487 0.043 0.000 0.924 8 N HN 0.156 nan 8.380 nan 0.000 0.540 9 V N 0.652 120.608 119.914 0.070 0.000 2.488 9 V HA 0.327 4.447 4.120 -0.000 0.000 0.277 9 V C 0.585 176.714 176.094 0.058 0.000 1.046 9 V CA 0.096 62.435 62.300 0.065 0.000 0.986 9 V CB 1.616 33.498 31.823 0.097 0.000 0.989 9 V HN 0.256 nan 8.190 nan 0.000 0.475 10 S N 4.012 119.727 115.700 0.025 0.000 2.568 10 S HA 0.778 5.247 4.470 -0.000 0.000 0.293 10 S C -0.751 173.828 174.600 -0.034 0.000 1.089 10 S CA -0.867 57.337 58.200 0.007 0.000 0.945 10 S CB 2.022 65.219 63.200 -0.004 0.000 1.077 10 S HN 0.690 nan 8.310 nan 0.000 0.485 11 K N 1.804 122.166 120.400 -0.065 0.000 2.535 11 K HA 0.630 4.950 4.320 -0.000 0.000 0.250 11 K C -1.221 175.214 176.600 -0.274 0.000 0.948 11 K CA -0.689 55.486 56.287 -0.187 0.000 0.796 11 K CB 1.231 33.622 32.500 -0.182 0.000 1.216 11 K HN 0.496 nan 8.250 nan 0.000 0.432 12 V N 0.759 120.451 119.914 -0.371 0.000 2.815 12 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 12 V C -0.870 174.904 176.094 -0.533 0.000 1.064 12 V CA -0.624 61.490 62.300 -0.310 0.000 0.952 12 V CB 1.210 32.958 31.823 -0.126 0.000 1.020 12 V HN 0.654 nan 8.190 nan 0.000 0.439 13 F N -0.205 119.757 119.950 0.021 0.000 2.691 13 F HA 0.650 5.177 4.527 -0.000 0.000 0.334 13 F C 0.660 176.469 175.800 0.015 0.000 1.107 13 F CA -1.248 56.763 58.000 0.018 0.000 0.991 13 F CB 1.698 40.711 39.000 0.021 0.000 1.400 13 F HN 0.594 nan 8.300 nan 0.000 0.503 14 K N 1.177 121.719 120.400 0.238 0.000 3.156 14 K HA -0.257 4.063 4.320 -0.000 0.000 0.266 14 K C -0.341 176.307 176.600 0.081 0.000 0.966 14 K CA 0.970 57.331 56.287 0.124 0.000 0.719 14 K CB -1.278 31.284 32.500 0.102 0.000 1.333 14 K HN 0.682 nan 8.250 nan 0.000 0.468 15 K N -2.132 118.309 120.400 0.069 0.000 3.069 15 K HA -0.294 4.025 4.320 -0.000 0.000 0.267 15 K C 0.787 177.402 176.600 0.026 0.000 1.082 15 K CA 0.867 57.176 56.287 0.038 0.000 0.782 15 K CB -1.727 30.792 32.500 0.032 0.000 1.230 15 K HN 0.937 nan 8.250 nan 0.000 0.488 16 G N 0.095 108.911 108.800 0.026 0.000 2.218 16 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.216 16 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.216 16 G C 0.618 175.536 174.900 0.029 0.000 0.994 16 G CA 0.607 45.715 45.100 0.014 0.000 0.637 16 G HN 0.330 nan 8.290 nan 0.000 0.505 17 K N 0.228 120.655 120.400 0.045 0.000 2.155 17 K HA 0.283 4.603 4.320 -0.000 0.000 0.203 17 K C 0.608 177.244 176.600 0.060 0.000 1.052 17 K CA 1.353 57.668 56.287 0.046 0.000 0.948 17 K CB 0.018 32.545 32.500 0.045 0.000 0.728 17 K HN 0.257 nan 8.250 nan 0.000 0.448 18 V N 2.175 122.143 119.914 0.090 0.000 2.370 18 V HA 0.191 4.310 4.120 -0.000 0.000 0.283 18 V C -0.691 175.469 176.094 0.110 0.000 1.023 18 V CA -0.818 61.554 62.300 0.119 0.000 0.857 18 V CB 1.651 33.587 31.823 0.187 0.000 0.985 18 V HN -0.128 nan 8.190 nan 0.000 0.443 19 V N 5.346 125.308 119.914 0.081 0.000 2.288 19 V HA 0.339 4.458 4.120 -0.000 0.000 0.266 19 V C 1.125 177.271 176.094 0.086 0.000 1.048 19 V CA 0.350 62.681 62.300 0.052 0.000 0.842 19 V CB 0.781 32.623 31.823 0.031 0.000 1.064 19 V HN 1.007 nan 8.190 nan 0.000 0.472 20 A N 5.690 128.578 122.820 0.115 0.000 1.929 20 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 20 A C 0.753 178.412 177.584 0.125 0.000 1.176 20 A CA 1.061 53.208 52.037 0.183 0.000 0.628 20 A CB 0.075 19.288 19.000 0.355 0.000 0.816 20 A HN 0.600 nan 8.150 nan 0.000 0.444 21 L N -0.449 120.821 121.223 0.078 0.000 2.436 21 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 21 L C -1.746 175.152 176.870 0.046 0.000 0.974 21 L CA -0.746 54.141 54.840 0.078 0.000 0.826 21 L CB 2.336 44.466 42.059 0.118 0.000 1.291 21 L HN 0.095 nan 8.230 nan 0.000 0.406 22 D N 3.843 124.268 120.400 0.042 0.000 2.469 22 D HA 0.165 4.805 4.640 -0.000 0.000 0.251 22 D C 0.067 176.385 176.300 0.031 0.000 1.173 22 D CA -0.129 53.888 54.000 0.029 0.000 0.882 22 D CB 0.753 41.568 40.800 0.024 0.000 1.129 22 D HN 0.570 nan 8.370 nan 0.000 0.549 23 N N 3.275 121.994 118.700 0.032 0.000 2.696 23 N HA -0.169 4.571 4.740 -0.000 0.000 0.256 23 N C -1.003 174.532 175.510 0.042 0.000 1.031 23 N CA 0.026 53.097 53.050 0.035 0.000 0.730 23 N CB -0.293 38.209 38.487 0.025 0.000 0.894 23 N HN 0.156 nan 8.380 nan 0.000 0.544 24 V N 1.940 121.890 119.914 0.061 0.000 2.488 24 V HA 0.246 4.366 4.120 -0.000 0.000 0.277 24 V C 0.464 176.605 176.094 0.078 0.000 1.046 24 V CA -0.112 62.229 62.300 0.068 0.000 0.986 24 V CB 1.379 33.264 31.823 0.104 0.000 0.989 24 V HN 0.319 nan 8.190 nan 0.000 0.475 25 N N 4.637 123.369 118.700 0.054 0.000 2.399 25 N HA 0.685 5.425 4.740 -0.000 0.000 0.284 25 N C -1.127 174.403 175.510 0.035 0.000 1.025 25 N CA -0.327 52.753 53.050 0.051 0.000 0.885 25 N CB 2.845 41.354 38.487 0.036 0.000 1.339 25 N HN 0.635 nan 8.380 nan 0.000 0.487 26 I N 1.627 122.215 120.570 0.030 0.000 2.787 26 I HA 0.316 4.485 4.170 -0.000 0.000 0.294 26 I C -1.748 174.335 176.117 -0.056 0.000 1.365 26 I CA -0.505 60.779 61.300 -0.027 0.000 1.029 26 I CB 2.058 40.017 38.000 -0.069 0.000 1.313 26 I HN 0.279 nan 8.210 nan 0.000 0.431 27 N N 7.960 126.603 118.700 -0.095 0.000 2.569 27 N HA 0.500 5.240 4.740 -0.000 0.000 0.254 27 N C -1.139 174.267 175.510 -0.175 0.000 1.004 27 N CA -0.228 52.761 53.050 -0.101 0.000 0.904 27 N CB 1.857 40.309 38.487 -0.057 0.000 1.165 27 N HN 0.464 nan 8.380 nan 0.000 0.513 28 I N 1.546 121.971 120.570 -0.243 0.000 2.342 28 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 28 I C 0.749 176.776 176.117 -0.149 0.000 1.010 28 I CA -0.552 60.574 61.300 -0.289 0.000 1.308 28 I CB 0.948 38.707 38.000 -0.401 0.000 1.400 28 I HN 0.105 nan 8.210 nan 0.000 0.488 29 E N 4.798 124.950 120.200 -0.079 0.000 2.373 29 E HA 0.086 4.436 4.350 -0.000 0.000 0.263 29 E C -0.389 176.180 176.600 -0.051 0.000 1.073 29 E CA -0.420 55.950 56.400 -0.050 0.000 0.894 29 E CB 0.582 30.273 29.700 -0.014 0.000 1.008 29 E HN 0.578 nan 8.360 nan 0.000 0.420 30 N N -0.594 118.076 118.700 -0.049 0.000 2.447 30 N HA 0.198 4.938 4.740 -0.000 0.000 0.263 30 N C 0.849 176.344 175.510 -0.025 0.000 1.226 30 N CA 0.367 53.389 53.050 -0.047 0.000 0.906 30 N CB 0.463 38.926 38.487 -0.038 0.000 1.060 30 N HN 0.603 nan 8.380 nan 0.000 0.468 31 G N 0.360 109.146 108.800 -0.024 0.000 2.162 31 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 31 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 31 G C -0.090 174.814 174.900 0.007 0.000 0.976 31 G CA 0.386 45.481 45.100 -0.007 0.000 0.655 31 G HN 0.877 nan 8.290 nan 0.000 0.533 32 E N 0.145 120.353 120.200 0.014 0.000 2.343 32 E HA 0.521 4.871 4.350 -0.000 0.000 0.269 32 E C 0.478 177.121 176.600 0.070 0.000 1.047 32 E CA -0.819 55.609 56.400 0.047 0.000 0.874 32 E CB 0.385 30.129 29.700 0.073 0.000 1.033 32 E HN 0.364 nan 8.360 nan 0.000 0.409 33 R N 3.697 124.240 120.500 0.071 0.000 2.204 33 R HA 0.262 4.602 4.340 -0.000 0.000 0.341 33 R C -1.107 175.254 176.300 0.102 0.000 1.035 33 R CA -0.328 55.814 56.100 0.069 0.000 0.887 33 R CB 0.436 30.753 30.300 0.028 0.000 1.114 33 R HN 0.367 nan 8.270 nan 0.000 0.473 34 F N 1.259 121.199 119.950 -0.016 0.000 2.482 34 F HA 0.615 5.141 4.527 -0.000 0.000 0.331 34 F C 0.157 175.947 175.800 -0.016 0.000 1.115 34 F CA -0.452 57.537 58.000 -0.018 0.000 0.955 34 F CB 1.826 40.824 39.000 -0.004 0.000 1.136 34 F HN 0.484 nan 8.300 nan 0.000 0.452 35 G N 6.020 114.524 108.800 -0.493 0.000 2.448 35 G HA2 0.639 4.599 3.960 -0.000 0.000 0.324 35 G HA3 0.639 4.599 3.960 -0.000 0.000 0.324 35 G C -1.578 173.141 174.900 -0.303 0.000 1.203 35 G CA -0.711 44.230 45.100 -0.265 0.000 0.954 35 G HN 0.640 nan 8.290 nan 0.000 0.480 36 I N 1.562 122.079 120.570 -0.089 0.000 2.418 36 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 36 I C -1.025 175.054 176.117 -0.064 0.000 1.008 36 I CA -0.665 60.592 61.300 -0.071 0.000 1.104 36 I CB 1.958 39.942 38.000 -0.026 0.000 1.264 36 I HN 0.238 nan 8.210 nan 0.000 0.438 37 L N 6.716 127.900 121.223 -0.066 0.000 2.329 37 L HA 0.961 5.301 4.340 -0.000 0.000 0.279 37 L C -0.225 176.644 176.870 -0.002 0.000 1.014 37 L CA 0.222 55.049 54.840 -0.021 0.000 0.814 37 L CB 1.747 43.799 42.059 -0.013 0.000 1.257 37 L HN 0.670 nan 8.230 nan 0.000 0.424 38 G N 3.781 112.602 108.800 0.034 0.000 2.556 38 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 38 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 38 G C -3.365 171.586 174.900 0.086 0.000 1.516 38 G CA -0.810 44.315 45.100 0.043 0.000 0.824 38 G HN 0.437 nan 8.290 nan 0.000 0.535 39 P HA 0.320 nan 4.420 nan 0.000 0.274 39 P C 0.493 177.847 177.300 0.089 0.000 1.260 39 P CA -0.335 62.809 63.100 0.073 0.000 0.793 39 P CB 0.739 32.459 31.700 0.033 0.000 1.048 40 S N -0.173 115.573 115.700 0.078 0.000 2.546 40 S HA 0.310 4.780 4.470 -0.000 0.000 0.290 40 S C 1.379 176.014 174.600 0.059 0.000 1.290 40 S CA 1.101 59.352 58.200 0.085 0.000 1.069 40 S CB -1.605 61.624 63.200 0.049 0.000 0.846 40 S HN 0.877 nan 8.310 nan 0.000 0.495 41 G N 3.240 112.080 108.800 0.067 0.000 2.175 41 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 41 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 41 G C 0.932 175.871 174.900 0.066 0.000 0.982 41 G CA 0.358 45.493 45.100 0.058 0.000 0.641 41 G HN 1.376 nan 8.290 nan 0.000 0.527 42 A N -0.194 122.665 122.820 0.065 0.000 2.067 42 A HA 0.482 4.802 4.320 -0.000 0.000 0.219 42 A C 2.632 180.259 177.584 0.072 0.000 1.158 42 A CA 2.464 54.535 52.037 0.057 0.000 0.661 42 A CB -0.401 18.624 19.000 0.042 0.000 0.801 42 A HN 2.512 nan 8.150 nan 0.000 0.452 43 G N -1.505 107.354 108.800 0.099 0.000 2.164 43 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.154 43 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.154 43 G C 0.782 175.783 174.900 0.169 0.000 1.014 43 G CA 0.488 45.673 45.100 0.143 0.000 0.683 43 G HN 0.426 nan 8.290 nan 0.000 0.500 44 K N -0.089 120.388 120.400 0.129 0.000 1.991 44 K HA -0.081 4.239 4.320 -0.000 0.000 0.212 44 K C 2.518 179.242 176.600 0.207 0.000 1.049 44 K CA 2.005 58.375 56.287 0.138 0.000 0.932 44 K CB -0.349 32.191 32.500 0.065 0.000 0.717 44 K HN 0.281 nan 8.250 nan 0.000 0.441 45 T N 0.742 115.399 114.554 0.173 0.000 2.821 45 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 45 T C 1.910 176.777 174.700 0.278 0.000 1.046 45 T CA 1.637 63.870 62.100 0.223 0.000 1.139 45 T CB -0.318 68.671 68.868 0.203 0.000 0.871 45 T HN 0.288 nan 8.240 nan 0.000 0.454 46 T N 1.797 116.508 114.554 0.262 0.000 2.720 46 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 46 T C 1.526 176.386 174.700 0.267 0.000 1.037 46 T CA 1.084 63.355 62.100 0.285 0.000 1.144 46 T CB -0.495 68.572 68.868 0.331 0.000 0.864 46 T HN 0.395 nan 8.240 nan 0.000 0.444 47 F N 1.728 121.760 119.950 0.137 0.000 2.102 47 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 47 F C 2.170 178.052 175.800 0.135 0.000 1.105 47 F CA 1.221 59.289 58.000 0.113 0.000 1.239 47 F CB -0.337 38.718 39.000 0.092 0.000 0.991 47 F HN -0.012 nan 8.300 nan 0.000 0.474 48 M N 0.122 119.845 119.600 0.205 0.000 2.159 48 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 48 M C 2.215 178.657 176.300 0.236 0.000 1.063 48 M CA 1.550 56.948 55.300 0.164 0.000 1.110 48 M CB -1.212 31.496 32.600 0.180 0.000 1.374 48 M HN 0.194 nan 8.290 nan 0.000 0.411 49 R N -0.010 120.638 120.500 0.246 0.000 2.115 49 R HA 0.017 4.357 4.340 -0.000 0.000 0.230 49 R C 2.191 178.508 176.300 0.028 0.000 1.111 49 R CA 0.967 57.142 56.100 0.125 0.000 0.976 49 R CB -0.257 30.107 30.300 0.106 0.000 0.870 49 R HN 0.340 nan 8.270 nan 0.000 0.445 50 I N 0.599 121.162 120.570 -0.011 0.000 2.315 50 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 50 I C 1.954 178.009 176.117 -0.102 0.000 1.117 50 I CA 0.865 62.123 61.300 -0.070 0.000 1.404 50 I CB -0.143 37.805 38.000 -0.087 0.000 1.071 50 I HN 0.104 nan 8.210 nan 0.000 0.419 51 I N 1.158 121.630 120.570 -0.164 0.000 2.226 51 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 51 I C 2.806 178.970 176.117 0.078 0.000 1.100 51 I CA 1.614 62.882 61.300 -0.054 0.000 1.374 51 I CB -1.573 36.339 38.000 -0.146 0.000 1.057 51 I HN 0.158 nan 8.210 nan 0.000 0.413 52 A N -0.013 122.845 122.820 0.064 0.000 2.067 52 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 52 A C 2.041 179.612 177.584 -0.022 0.000 1.158 52 A CA 1.491 53.566 52.037 0.063 0.000 0.661 52 A CB -0.715 18.326 19.000 0.068 0.000 0.801 52 A HN 0.617 nan 8.150 nan 0.000 0.452 53 G N -1.839 106.928 108.800 -0.055 0.000 2.157 53 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.239 53 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.239 53 G C 0.707 175.563 174.900 -0.073 0.000 0.982 53 G CA 0.367 45.412 45.100 -0.092 0.000 0.650 53 G HN 0.428 nan 8.290 nan 0.000 0.527 54 L N -0.410 120.774 121.223 -0.065 0.000 2.395 54 L HA 0.297 4.636 4.340 -0.000 0.000 0.218 54 L C 1.040 177.890 176.870 -0.033 0.000 1.130 54 L CA 1.025 55.825 54.840 -0.066 0.000 0.826 54 L CB 0.031 42.023 42.059 -0.112 0.000 0.941 54 L HN 0.296 nan 8.230 nan 0.000 0.451 55 D N -1.417 118.970 120.400 -0.022 0.000 2.610 55 D HA 0.495 5.135 4.640 -0.000 0.000 0.271 55 D C -1.180 175.101 176.300 -0.032 0.000 1.174 55 D CA -0.277 53.722 54.000 -0.003 0.000 0.949 55 D CB 2.729 43.558 40.800 0.049 0.000 1.430 55 D HN -0.223 nan 8.370 nan 0.000 0.467 56 V N -1.812 118.079 119.914 -0.039 0.000 3.001 56 V HA 0.779 4.899 4.120 -0.000 0.000 0.314 56 V C -2.750 173.307 176.094 -0.062 0.000 1.099 56 V CA -2.252 60.013 62.300 -0.059 0.000 0.989 56 V CB 1.526 33.310 31.823 -0.065 0.000 1.040 56 V HN 0.386 nan 8.190 nan 0.000 0.434 57 P HA 0.290 nan 4.420 nan 0.000 0.268 57 P C 0.632 177.892 177.300 -0.067 0.000 1.205 57 P CA 0.207 63.275 63.100 -0.053 0.000 0.771 57 P CB 0.955 32.634 31.700 -0.035 0.000 0.858 58 S N 0.336 115.987 115.700 -0.083 0.000 2.357 58 S HA -0.021 4.449 4.470 -0.000 0.000 0.221 58 S C 0.907 175.476 174.600 -0.052 0.000 1.031 58 S CA 1.411 59.561 58.200 -0.083 0.000 0.982 58 S CB -0.478 62.657 63.200 -0.109 0.000 0.853 58 S HN 0.742 nan 8.310 nan 0.000 0.458 59 T N -1.371 113.160 114.554 -0.038 0.000 2.906 59 T HA 0.703 5.053 4.350 -0.000 0.000 0.295 59 T C -0.011 174.684 174.700 -0.008 0.000 1.061 59 T CA -0.272 61.815 62.100 -0.021 0.000 1.000 59 T CB 1.852 70.712 68.868 -0.013 0.000 1.103 59 T HN 0.704 nan 8.240 nan 0.000 0.486 60 G N 1.076 109.876 108.800 0.001 0.000 2.592 60 G HA2 0.186 4.146 3.960 -0.000 0.000 0.684 60 G HA3 0.186 4.146 3.960 -0.000 0.000 0.684 60 G C -1.394 173.510 174.900 0.007 0.000 1.291 60 G CA -0.768 44.343 45.100 0.018 0.000 0.891 60 G HN 0.963 nan 8.290 nan 0.000 0.544 61 E N -1.240 118.980 120.200 0.033 0.000 2.367 61 E HA 0.634 4.984 4.350 -0.000 0.000 0.273 61 E C -1.323 175.287 176.600 0.017 0.000 0.903 61 E CA -0.977 55.416 56.400 -0.011 0.000 0.764 61 E CB 2.803 32.526 29.700 0.038 0.000 1.252 61 E HN 0.620 nan 8.360 nan 0.000 0.446 62 L N 2.277 123.435 121.223 -0.110 0.000 2.381 62 L HA 0.456 4.796 4.340 -0.000 0.000 0.274 62 L C -1.976 174.822 176.870 -0.120 0.000 0.988 62 L CA -0.467 54.368 54.840 -0.008 0.000 0.824 62 L CB 0.910 42.963 42.059 -0.010 0.000 1.263 62 L HN 0.448 nan 8.230 nan 0.000 0.410 63 Y N 4.281 124.668 120.300 0.146 0.000 2.446 63 Y HA 0.524 5.074 4.550 -0.000 0.000 0.345 63 Y C -0.766 175.367 175.900 0.387 0.000 0.984 63 Y CA -0.463 57.748 58.100 0.185 0.000 1.058 63 Y CB 1.936 40.452 38.460 0.093 0.000 1.220 63 Y HN 0.406 nan 8.280 nan 0.000 0.455 64 F N 3.629 123.645 119.950 0.110 0.000 2.361 64 F HA 0.216 4.743 4.527 -0.000 0.000 0.364 64 F C 0.199 176.042 175.800 0.072 0.000 1.117 64 F CA -0.644 57.391 58.000 0.059 0.000 1.071 64 F CB 0.760 39.770 39.000 0.017 0.000 1.188 64 F HN 0.699 nan 8.300 nan 0.000 0.464 65 D N 1.277 121.755 120.400 0.130 0.000 3.608 65 D HA -0.315 4.325 4.640 -0.000 0.000 0.152 65 D C 0.754 177.128 176.300 0.122 0.000 0.971 65 D CA 1.865 55.917 54.000 0.086 0.000 1.072 65 D CB -0.561 40.285 40.800 0.078 0.000 0.507 65 D HN 0.687 nan 8.370 nan 0.000 0.520 66 D N 1.018 121.485 120.400 0.112 0.000 2.342 66 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 66 D C 0.175 176.613 176.300 0.230 0.000 1.101 66 D CA 0.075 54.145 54.000 0.116 0.000 0.837 66 D CB -0.204 40.626 40.800 0.050 0.000 0.938 66 D HN 0.231 nan 8.370 nan 0.000 0.508 67 R N 0.690 121.338 120.500 0.247 0.000 2.202 67 R HA 0.331 4.671 4.340 -0.000 0.000 0.334 67 R C -0.409 175.975 176.300 0.140 0.000 1.036 67 R CA -1.004 55.204 56.100 0.180 0.000 0.878 67 R CB 1.337 31.702 30.300 0.108 0.000 1.067 67 R HN 0.059 nan 8.270 nan 0.000 0.457 68 L N 4.982 126.200 121.223 -0.008 0.000 2.462 68 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 68 L C 0.852 177.551 176.870 -0.286 0.000 1.166 68 L CA 0.481 55.072 54.840 -0.415 0.000 0.880 68 L CB 1.308 43.148 42.059 -0.366 0.000 1.142 68 L HN 0.654 nan 8.230 nan 0.000 0.473 69 V N 2.093 121.806 119.914 -0.336 0.000 3.572 69 V HA 0.765 4.885 4.120 -0.000 0.000 0.260 69 V C 0.485 176.422 176.094 -0.262 0.000 1.324 69 V CA 0.520 62.633 62.300 -0.312 0.000 1.068 69 V CB -0.259 31.265 31.823 -0.497 0.000 0.837 69 V HN 0.935 nan 8.190 nan 0.000 0.450 70 A N -0.389 122.280 122.820 -0.251 0.000 2.589 70 A HA 0.832 5.152 4.320 -0.000 0.000 0.296 70 A C -0.673 176.806 177.584 -0.175 0.000 1.062 70 A CA 0.234 52.162 52.037 -0.182 0.000 0.686 70 A CB 1.755 20.667 19.000 -0.147 0.000 1.282 70 A HN 0.844 nan 8.150 nan 0.000 0.404 71 S N 1.047 116.672 115.700 -0.126 0.000 2.616 71 S HA 0.465 4.935 4.470 -0.000 0.000 0.276 71 S C -0.685 173.876 174.600 -0.066 0.000 1.159 71 S CA -0.285 57.855 58.200 -0.099 0.000 1.000 71 S CB -0.013 63.122 63.200 -0.108 0.000 1.117 71 S HN 1.290 nan 8.310 nan 0.000 0.464 72 N N 3.411 122.082 118.700 -0.049 0.000 2.678 72 N HA -0.196 4.544 4.740 -0.000 0.000 0.268 72 N C 0.918 176.402 175.510 -0.043 0.000 1.010 72 N CA 1.319 54.346 53.050 -0.038 0.000 0.784 72 N CB -1.055 37.416 38.487 -0.027 0.000 0.905 72 N HN 1.462 nan 8.380 nan 0.000 0.552 73 G N -1.074 107.695 108.800 -0.051 0.000 2.176 73 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.253 73 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.253 73 G C 0.049 174.919 174.900 -0.051 0.000 0.979 73 G CA 0.628 45.698 45.100 -0.050 0.000 0.641 73 G HN 0.627 nan 8.290 nan 0.000 0.530 74 K N 0.104 120.469 120.400 -0.058 0.000 2.292 74 K HA 0.664 4.984 4.320 -0.000 0.000 0.257 74 K C -0.617 175.936 176.600 -0.078 0.000 0.940 74 K CA -1.104 55.146 56.287 -0.061 0.000 0.811 74 K CB 1.144 33.610 32.500 -0.056 0.000 1.120 74 K HN 0.098 nan 8.250 nan 0.000 0.428 75 L N 6.702 127.879 121.223 -0.076 0.000 2.278 75 L HA 0.178 4.518 4.340 -0.000 0.000 0.287 75 L C 0.529 177.340 176.870 -0.098 0.000 1.072 75 L CA 0.163 54.947 54.840 -0.093 0.000 0.819 75 L CB 0.645 42.655 42.059 -0.081 0.000 1.176 75 L HN 0.766 nan 8.230 nan 0.000 0.435 76 I N 4.852 125.348 120.570 -0.124 0.000 2.810 76 I HA 0.119 4.289 4.170 -0.000 0.000 0.262 76 I C 0.313 176.357 176.117 -0.122 0.000 1.131 76 I CA 0.723 61.952 61.300 -0.119 0.000 1.453 76 I CB -0.049 37.866 38.000 -0.140 0.000 1.161 76 I HN 0.255 nan 8.210 nan 0.000 0.444 77 V N 4.496 124.314 119.914 -0.160 0.000 2.376 77 V HA 0.322 4.442 4.120 -0.000 0.000 0.287 77 V C -2.249 173.742 176.094 -0.172 0.000 1.015 77 V CA -1.462 60.739 62.300 -0.164 0.000 0.834 77 V CB 1.801 33.497 31.823 -0.211 0.000 1.001 77 V HN 0.051 nan 8.190 nan 0.000 0.428 78 P HA 0.219 nan 4.420 nan 0.000 0.272 78 P C -2.315 174.915 177.300 -0.116 0.000 1.240 78 P CA -1.468 61.566 63.100 -0.109 0.000 0.791 78 P CB 0.628 32.281 31.700 -0.078 0.000 0.978 79 P HA -0.167 nan 4.420 nan 0.000 0.216 79 P C 1.092 178.356 177.300 -0.060 0.000 1.150 79 P CA 1.647 64.697 63.100 -0.083 0.000 0.837 79 P CB -0.194 31.468 31.700 -0.064 0.000 0.786 80 E N -0.442 119.727 120.200 -0.053 0.000 2.265 80 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 80 E C 1.066 177.641 176.600 -0.041 0.000 0.996 80 E CA 1.053 57.429 56.400 -0.040 0.000 0.832 80 E CB -0.821 28.856 29.700 -0.039 0.000 0.756 80 E HN 0.334 nan 8.360 nan 0.000 0.491 81 D N -0.054 120.311 120.400 -0.059 0.000 2.369 81 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 81 D C -0.047 176.214 176.300 -0.064 0.000 1.077 81 D CA 0.064 54.030 54.000 -0.057 0.000 0.842 81 D CB 0.325 41.085 40.800 -0.067 0.000 0.947 81 D HN 0.074 nan 8.370 nan 0.000 0.509 82 R N 0.936 121.392 120.500 -0.074 0.000 2.368 82 R HA 0.354 4.694 4.340 -0.000 0.000 0.302 82 R C 0.201 176.521 176.300 0.033 0.000 1.002 82 R CA -0.427 55.639 56.100 -0.056 0.000 0.929 82 R CB 1.523 31.734 30.300 -0.147 0.000 1.073 82 R HN -0.211 nan 8.270 nan 0.000 0.464 83 K N 3.911 124.365 120.400 0.091 0.000 2.307 83 K HA 0.278 4.598 4.320 -0.000 0.000 0.240 83 K C -0.258 176.404 176.600 0.103 0.000 1.214 83 K CA 0.192 56.527 56.287 0.079 0.000 1.149 83 K CB -0.068 32.475 32.500 0.071 0.000 1.668 83 K HN 0.383 nan 8.250 nan 0.000 0.314 84 I N 0.235 120.862 120.570 0.095 0.000 2.569 84 I HA 0.351 4.521 4.170 -0.000 0.000 0.296 84 I C 0.392 176.555 176.117 0.076 0.000 1.028 84 I CA -1.049 60.314 61.300 0.104 0.000 1.082 84 I CB 2.180 40.262 38.000 0.138 0.000 1.264 84 I HN 0.331 nan 8.210 nan 0.000 0.429 85 G N 6.423 115.266 108.800 0.072 0.000 2.416 85 G HA2 0.809 4.769 3.960 -0.000 0.000 0.329 85 G HA3 0.809 4.769 3.960 -0.000 0.000 0.329 85 G C -0.790 174.165 174.900 0.091 0.000 1.173 85 G CA -0.647 44.492 45.100 0.064 0.000 0.929 85 G HN 0.570 nan 8.290 nan 0.000 0.475 86 M N 0.749 120.419 119.600 0.117 0.000 2.446 86 M HA 0.680 5.160 4.480 -0.000 0.000 0.294 86 M C -1.558 174.848 176.300 0.177 0.000 1.158 86 M CA -1.144 54.279 55.300 0.205 0.000 0.899 86 M CB 2.631 35.461 32.600 0.382 0.000 1.687 86 M HN 0.123 nan 8.290 nan 0.000 0.455 87 V N 3.070 123.058 119.914 0.125 0.000 2.380 87 V HA 0.496 4.615 4.120 -0.000 0.000 0.286 87 V C -1.056 175.099 176.094 0.101 0.000 1.015 87 V CA -0.239 62.079 62.300 0.029 0.000 0.834 87 V CB 1.105 32.793 31.823 -0.225 0.000 1.009 87 V HN 0.725 nan 8.190 nan 0.000 0.428 88 F N 1.715 121.721 119.950 0.093 0.000 2.410 88 F HA 0.372 4.899 4.527 -0.000 0.000 0.324 88 F C 1.834 177.749 175.800 0.192 0.000 1.093 88 F CA -0.233 57.832 58.000 0.108 0.000 1.028 88 F CB 1.151 40.199 39.000 0.080 0.000 1.309 88 F HN 0.442 nan 8.300 nan 0.000 0.499 89 Q N -0.288 119.641 119.800 0.214 0.000 2.133 89 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 89 Q C 0.973 177.064 176.000 0.152 0.000 0.991 89 Q CA 2.253 58.142 55.803 0.144 0.000 0.867 89 Q CB -0.355 28.439 28.738 0.093 0.000 0.911 89 Q HN 0.734 nan 8.270 nan 0.000 0.417 90 T N -1.721 112.927 114.554 0.156 0.000 3.258 90 T HA 0.117 4.467 4.350 -0.000 0.000 0.259 90 T C 0.228 174.924 174.700 -0.006 0.000 0.963 90 T CA -0.823 61.281 62.100 0.006 0.000 0.919 90 T CB -0.616 68.255 68.868 0.004 0.000 1.110 90 T HN 0.305 nan 8.240 nan 0.000 0.550 91 W N 1.266 122.585 121.300 0.031 0.000 2.187 91 W HA 0.586 5.246 4.660 -0.000 0.000 0.348 91 W C -0.651 175.845 176.519 -0.038 0.000 1.282 91 W CA -0.919 56.429 57.345 0.005 0.000 1.271 91 W CB -0.084 29.389 29.460 0.021 0.000 1.170 91 W HN 0.393 nan 8.180 nan 0.000 0.583 92 A N 4.346 127.201 122.820 0.059 0.000 2.540 92 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 92 A C -1.222 176.350 177.584 -0.020 0.000 1.056 92 A CA -1.015 50.929 52.037 -0.155 0.000 0.700 92 A CB 0.982 19.830 19.000 -0.254 0.000 1.280 92 A HN 0.678 nan 8.150 nan 0.000 0.398 93 L N 1.492 122.747 121.223 0.053 0.000 2.418 93 L HA 0.307 4.646 4.340 -0.000 0.000 0.265 93 L C -0.571 176.263 176.870 -0.061 0.000 1.143 93 L CA -0.561 54.324 54.840 0.075 0.000 0.809 93 L CB 0.567 42.740 42.059 0.190 0.000 1.124 93 L HN 0.739 nan 8.230 nan 0.000 0.456 94 Y N 2.874 123.176 120.300 0.004 0.000 2.537 94 Y HA 0.059 4.609 4.550 -0.000 0.000 0.339 94 Y C -1.303 174.622 175.900 0.042 0.000 1.066 94 Y CA -1.342 56.742 58.100 -0.027 0.000 1.357 94 Y CB 0.223 38.621 38.460 -0.104 0.000 1.175 94 Y HN 0.448 nan 8.280 nan 0.000 0.525 95 P HA -0.171 nan 4.420 nan 0.000 0.220 95 P C 0.955 178.355 177.300 0.165 0.000 1.148 95 P CA 1.330 64.505 63.100 0.125 0.000 0.803 95 P CB 0.399 32.123 31.700 0.040 0.000 0.782 96 N N -0.564 118.238 118.700 0.170 0.000 2.268 96 N HA 0.042 4.782 4.740 -0.000 0.000 0.204 96 N C -0.485 175.232 175.510 0.345 0.000 1.124 96 N CA 0.055 53.196 53.050 0.151 0.000 0.838 96 N CB -0.129 38.399 38.487 0.068 0.000 0.994 96 N HN -0.012 nan 8.380 nan 0.000 0.489 97 L N 0.928 122.376 121.223 0.375 0.000 2.346 97 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 97 L C 0.872 177.860 176.870 0.197 0.000 1.007 97 L CA -0.595 54.410 54.840 0.275 0.000 0.818 97 L CB 1.590 43.733 42.059 0.140 0.000 1.284 97 L HN 0.013 nan 8.230 nan 0.000 0.424 98 T N -0.765 113.722 114.554 -0.111 0.000 2.701 98 T HA 0.343 4.693 4.350 -0.000 0.000 0.303 98 T C 1.390 176.079 174.700 -0.017 0.000 1.030 98 T CA 0.083 62.000 62.100 -0.304 0.000 1.010 98 T CB 0.523 69.168 68.868 -0.372 0.000 1.007 98 T HN 0.643 nan 8.240 nan 0.000 0.532 99 A N 0.544 123.362 122.820 -0.004 0.000 1.908 99 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 99 A C 1.994 179.617 177.584 0.066 0.000 1.181 99 A CA 1.773 53.836 52.037 0.043 0.000 0.627 99 A CB -1.340 17.667 19.000 0.011 0.000 0.818 99 A HN 0.899 nan 8.150 nan 0.000 0.445 100 F N 0.860 120.776 119.950 -0.057 0.000 2.069 100 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 100 F C 2.279 178.082 175.800 0.005 0.000 1.113 100 F CA 2.397 60.375 58.000 -0.035 0.000 1.214 100 F CB -0.263 38.700 39.000 -0.061 0.000 0.978 100 F HN 0.361 nan 8.300 nan 0.000 0.474 101 E N -0.112 120.241 120.200 0.254 0.000 2.153 101 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 101 E C 1.967 178.625 176.600 0.097 0.000 0.988 101 E CA 1.032 57.539 56.400 0.178 0.000 0.811 101 E CB -0.309 29.497 29.700 0.177 0.000 0.746 101 E HN 0.477 nan 8.360 nan 0.000 0.466 102 N N 0.751 119.506 118.700 0.092 0.000 2.142 102 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 102 N C 1.905 177.476 175.510 0.102 0.000 1.023 102 N CA 0.993 54.119 53.050 0.127 0.000 0.852 102 N CB -0.015 38.558 38.487 0.142 0.000 0.998 102 N HN 0.188 nan 8.380 nan 0.000 0.424 103 I N 0.878 121.444 120.570 -0.006 0.000 2.439 103 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 103 I C 2.215 178.268 176.117 -0.107 0.000 1.139 103 I CA 0.531 61.796 61.300 -0.059 0.000 1.438 103 I CB -0.145 37.782 38.000 -0.122 0.000 1.085 103 I HN 0.019 nan 8.210 nan 0.000 0.427 104 A N 0.348 123.040 122.820 -0.214 0.000 2.066 104 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 104 A C 2.115 179.680 177.584 -0.032 0.000 1.157 104 A CA 0.595 52.505 52.037 -0.211 0.000 0.670 104 A CB -0.771 18.024 19.000 -0.341 0.000 0.804 104 A HN 0.405 nan 8.150 nan 0.000 0.453 105 F N 1.781 121.682 119.950 -0.081 0.000 2.063 105 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 105 F C -0.737 175.046 175.800 -0.028 0.000 1.109 105 F CA 2.340 60.311 58.000 -0.048 0.000 1.212 105 F CB -1.071 37.914 39.000 -0.025 0.000 0.973 105 F HN 0.190 nan 8.300 nan 0.000 0.480 106 P HA -0.135 nan 4.420 nan 0.000 0.223 106 P C 1.480 178.702 177.300 -0.130 0.000 1.144 106 P CA 1.396 64.457 63.100 -0.064 0.000 0.783 106 P CB -0.187 31.535 31.700 0.038 0.000 0.771 107 L N -2.160 118.988 121.223 -0.124 0.000 2.591 107 L HA 0.043 4.383 4.340 -0.000 0.000 0.228 107 L C 1.903 178.695 176.870 -0.130 0.000 1.133 107 L CA 0.492 55.268 54.840 -0.106 0.000 0.880 107 L CB -1.118 40.893 42.059 -0.080 0.000 1.033 107 L HN -0.024 nan 8.230 nan 0.000 0.450 108 T N 0.426 114.853 114.554 -0.212 0.000 2.699 108 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 108 T C 1.495 176.110 174.700 -0.141 0.000 1.036 108 T CA 2.096 64.073 62.100 -0.205 0.000 1.147 108 T CB -0.430 68.223 68.868 -0.358 0.000 0.862 108 T HN 0.661 nan 8.240 nan 0.000 0.446 109 N N 0.036 118.652 118.700 -0.141 0.000 2.480 109 N HA 0.352 5.092 4.740 -0.000 0.000 0.281 109 N C 0.679 176.146 175.510 -0.073 0.000 1.381 109 N CA -0.196 52.797 53.050 -0.096 0.000 0.903 109 N CB -0.117 38.312 38.487 -0.096 0.000 1.274 109 N HN 0.102 nan 8.380 nan 0.000 0.505 110 M N 0.299 119.859 119.600 -0.068 0.000 2.475 110 M HA 0.219 4.699 4.480 -0.000 0.000 0.261 110 M C 1.437 177.716 176.300 -0.036 0.000 1.177 110 M CA 0.243 55.514 55.300 -0.049 0.000 0.979 110 M CB -0.672 31.898 32.600 -0.049 0.000 1.482 110 M HN 0.677 nan 8.290 nan 0.000 0.484 111 K N 0.471 120.850 120.400 -0.035 0.000 3.117 111 K HA -0.187 4.133 4.320 -0.000 0.000 0.269 111 K C -0.205 176.384 176.600 -0.018 0.000 1.098 111 K CA 1.429 57.701 56.287 -0.024 0.000 0.785 111 K CB -2.896 29.592 32.500 -0.021 0.000 1.242 111 K HN 0.572 nan 8.250 nan 0.000 0.491 112 M N 1.398 120.987 119.600 -0.019 0.000 2.383 112 M HA 0.427 4.907 4.480 -0.000 0.000 0.325 112 M C 0.997 177.295 176.300 -0.003 0.000 1.092 112 M CA -0.391 54.903 55.300 -0.010 0.000 0.961 112 M CB 2.288 34.881 32.600 -0.011 0.000 1.672 112 M HN 0.566 nan 8.290 nan 0.000 0.438 113 S N 1.649 117.352 115.700 0.005 0.000 2.596 113 S HA 0.169 4.639 4.470 -0.000 0.000 0.260 113 S C 1.032 175.647 174.600 0.024 0.000 1.336 113 S CA -0.482 57.725 58.200 0.011 0.000 0.993 113 S CB 0.973 64.180 63.200 0.012 0.000 0.923 113 S HN 0.885 nan 8.310 nan 0.000 0.567 114 K N 0.810 121.229 120.400 0.031 0.000 2.044 114 K HA -0.207 4.112 4.320 -0.000 0.000 0.210 114 K C 2.529 179.170 176.600 0.067 0.000 1.049 114 K CA 2.030 58.348 56.287 0.052 0.000 0.927 114 K CB -1.139 31.386 32.500 0.043 0.000 0.713 114 K HN 0.862 nan 8.250 nan 0.000 0.443 115 E N 1.578 121.807 120.200 0.048 0.000 2.051 115 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 115 E C 1.762 178.395 176.600 0.055 0.000 0.991 115 E CA 1.826 58.256 56.400 0.051 0.000 0.799 115 E CB -0.706 29.014 29.700 0.034 0.000 0.748 115 E HN 0.692 nan 8.360 nan 0.000 0.449 116 E N -0.208 120.016 120.200 0.039 0.000 2.118 116 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 116 E C 2.289 178.910 176.600 0.036 0.000 0.992 116 E CA 1.193 57.612 56.400 0.031 0.000 0.804 116 E CB -0.276 29.434 29.700 0.017 0.000 0.741 116 E HN 0.598 nan 8.360 nan 0.000 0.458 117 I N 0.774 121.369 120.570 0.043 0.000 2.202 117 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 117 I C 2.782 178.939 176.117 0.067 0.000 1.091 117 I CA 0.957 62.275 61.300 0.030 0.000 1.368 117 I CB -0.192 37.829 38.000 0.036 0.000 1.058 117 I HN 0.027 nan 8.210 nan 0.000 0.410 118 R N 1.458 122.062 120.500 0.173 0.000 2.083 118 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 118 R C 2.252 178.665 176.300 0.189 0.000 1.137 118 R CA 1.681 57.959 56.100 0.298 0.000 0.951 118 R CB -0.080 30.374 30.300 0.256 0.000 0.851 118 R HN 0.283 nan 8.270 nan 0.000 0.434 119 K N -0.226 120.243 120.400 0.115 0.000 2.032 119 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 119 K C 2.267 178.906 176.600 0.065 0.000 1.048 119 K CA 1.640 57.978 56.287 0.085 0.000 0.927 119 K CB -0.210 32.323 32.500 0.055 0.000 0.712 119 K HN 0.005 nan 8.250 nan 0.000 0.441 120 R N 1.258 121.780 120.500 0.038 0.000 2.073 120 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 120 R C 1.979 178.278 176.300 -0.002 0.000 1.134 120 R CA 1.339 57.445 56.100 0.011 0.000 0.952 120 R CB -0.728 29.566 30.300 -0.010 0.000 0.850 120 R HN -0.019 nan 8.270 nan 0.000 0.433 121 V N 1.145 121.036 119.914 -0.039 0.000 2.343 121 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 121 V C 2.091 178.206 176.094 0.035 0.000 1.051 121 V CA 2.265 64.503 62.300 -0.102 0.000 1.036 121 V CB -0.499 31.075 31.823 -0.415 0.000 0.654 121 V HN 0.432 nan 8.190 nan 0.000 0.451 122 E N 0.014 120.299 120.200 0.142 0.000 2.106 122 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 122 E C 2.453 179.157 176.600 0.173 0.000 0.984 122 E CA 1.299 57.858 56.400 0.265 0.000 0.806 122 E CB -0.216 29.683 29.700 0.330 0.000 0.750 122 E HN 0.796 nan 8.360 nan 0.000 0.458 123 E N 1.153 121.405 120.200 0.087 0.000 2.058 123 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 123 E C 2.084 178.707 176.600 0.038 0.000 0.997 123 E CA 1.487 57.912 56.400 0.041 0.000 0.801 123 E CB -1.192 28.522 29.700 0.025 0.000 0.746 123 E HN 0.136 nan 8.360 nan 0.000 0.450 124 V N 0.208 120.143 119.914 0.034 0.000 2.515 124 V HA 0.058 4.178 4.120 -0.000 0.000 0.250 124 V C 2.726 178.844 176.094 0.040 0.000 1.058 124 V CA 2.118 64.432 62.300 0.023 0.000 1.064 124 V CB -0.533 31.292 31.823 0.003 0.000 0.675 124 V HN 0.671 nan 8.190 nan 0.000 0.461 125 A N -0.412 122.452 122.820 0.074 0.000 1.933 125 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 125 A C 2.238 179.904 177.584 0.137 0.000 1.175 125 A CA 2.050 54.152 52.037 0.108 0.000 0.628 125 A CB -0.479 18.616 19.000 0.158 0.000 0.814 125 A HN 0.595 nan 8.150 nan 0.000 0.444 126 K N -0.465 120.007 120.400 0.120 0.000 2.026 126 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 126 K C 1.803 178.425 176.600 0.037 0.000 1.048 126 K CA 1.490 57.807 56.287 0.051 0.000 0.929 126 K CB -0.367 32.102 32.500 -0.051 0.000 0.713 126 K HN 0.523 nan 8.250 nan 0.000 0.439 127 I N 1.056 121.643 120.570 0.027 0.000 2.208 127 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 127 I C 1.720 177.852 176.117 0.024 0.000 1.097 127 I CA 0.925 62.236 61.300 0.018 0.000 1.363 127 I CB -0.121 37.886 38.000 0.012 0.000 1.051 127 I HN 0.152 nan 8.210 nan 0.000 0.413 128 L N -0.154 121.089 121.223 0.032 0.000 2.591 128 L HA 0.002 4.342 4.340 -0.000 0.000 0.228 128 L C 0.412 177.314 176.870 0.053 0.000 1.133 128 L CA 0.828 55.686 54.840 0.030 0.000 0.880 128 L CB -1.457 40.612 42.059 0.016 0.000 1.033 128 L HN 0.326 nan 8.230 nan 0.000 0.450 129 D N 0.783 121.230 120.400 0.079 0.000 2.723 129 D HA -0.244 4.396 4.640 -0.000 0.000 0.236 129 D C 0.800 177.218 176.300 0.197 0.000 1.138 129 D CA 0.743 54.821 54.000 0.130 0.000 0.676 129 D CB -0.976 39.880 40.800 0.093 0.000 1.069 129 D HN 0.595 nan 8.370 nan 0.000 0.430 130 I N -3.706 116.945 120.570 0.135 0.000 3.817 130 I HA 0.216 4.386 4.170 -0.000 0.000 0.325 130 I C 1.566 177.681 176.117 -0.004 0.000 1.550 130 I CA -0.871 60.419 61.300 -0.017 0.000 1.100 130 I CB 0.189 38.147 38.000 -0.071 0.000 1.216 130 I HN 0.025 nan 8.210 nan 0.000 0.481 131 H N 3.563 122.687 119.070 0.090 0.000 2.422 131 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 131 H C 1.769 177.143 175.328 0.076 0.000 1.098 131 H CA 2.299 58.398 56.048 0.086 0.000 1.315 131 H CB 0.022 29.846 29.762 0.104 0.000 1.382 131 H HN 0.700 nan 8.280 nan 0.000 0.523 132 H N 0.065 119.145 119.070 0.016 0.000 2.556 132 H HA 0.048 4.603 4.556 -0.000 0.000 0.268 132 H C 1.307 176.544 175.328 -0.151 0.000 0.996 132 H CA 1.002 57.025 56.048 -0.042 0.000 1.157 132 H CB -0.561 29.207 29.762 0.010 0.000 1.355 132 H HN 0.313 nan 8.280 nan 0.000 0.597 133 V N -2.043 117.550 119.914 -0.535 0.000 3.078 133 V HA 0.224 4.344 4.120 -0.000 0.000 0.344 133 V C 1.639 177.537 176.094 -0.327 0.000 1.409 133 V CA -0.366 61.530 62.300 -0.673 0.000 1.146 133 V CB -0.433 30.820 31.823 -0.951 0.000 1.126 133 V HN 0.127 nan 8.190 nan 0.000 0.513 134 L N 1.925 123.032 121.223 -0.193 0.000 2.265 134 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 134 L C 2.450 179.305 176.870 -0.025 0.000 1.117 134 L CA 2.432 57.232 54.840 -0.067 0.000 0.782 134 L CB -0.361 41.672 42.059 -0.043 0.000 0.914 134 L HN 0.773 nan 8.230 nan 0.000 0.441 135 N N -2.806 115.880 118.700 -0.023 0.000 2.463 135 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 135 N C 0.478 175.969 175.510 -0.031 0.000 1.078 135 N CA 0.017 53.048 53.050 -0.031 0.000 0.902 135 N CB -0.078 38.414 38.487 0.009 0.000 0.970 135 N HN 0.235 nan 8.380 nan 0.000 0.451 136 H N -0.126 118.847 119.070 -0.162 0.000 2.629 136 H HA 0.258 4.813 4.556 -0.000 0.000 0.357 136 H C -0.444 174.778 175.328 -0.177 0.000 1.121 136 H CA -0.887 55.091 56.048 -0.117 0.000 1.406 136 H CB 0.293 30.031 29.762 -0.039 0.000 1.456 136 H HN 0.021 nan 8.280 nan 0.000 0.579 137 F N 2.710 122.722 119.950 0.103 0.000 2.380 137 F HA 0.159 4.686 4.527 -0.000 0.000 0.325 137 F C -0.998 174.861 175.800 0.099 0.000 1.136 137 F CA -1.951 56.099 58.000 0.084 0.000 1.171 137 F CB 0.509 39.534 39.000 0.042 0.000 1.230 137 F HN 0.523 nan 8.300 nan 0.000 0.554 138 P HA -0.211 nan 4.420 nan 0.000 0.216 138 P C 1.517 178.916 177.300 0.165 0.000 1.150 138 P CA 1.632 64.849 63.100 0.196 0.000 0.843 138 P CB 0.045 31.851 31.700 0.176 0.000 0.787 139 R N 0.286 120.880 120.500 0.157 0.000 2.148 139 R HA -0.101 4.239 4.340 -0.000 0.000 0.227 139 R C 1.616 177.981 176.300 0.107 0.000 1.103 139 R CA 1.061 57.222 56.100 0.102 0.000 0.983 139 R CB -0.201 30.135 30.300 0.061 0.000 0.874 139 R HN 0.208 nan 8.270 nan 0.000 0.451 140 E N 0.173 120.459 120.200 0.144 0.000 2.489 140 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 140 E C 0.150 176.870 176.600 0.200 0.000 1.057 140 E CA 0.187 56.667 56.400 0.133 0.000 0.866 140 E CB 0.145 29.882 29.700 0.062 0.000 0.916 140 E HN 0.352 nan 8.360 nan 0.000 0.500 141 L N 1.790 123.119 121.223 0.177 0.000 2.360 141 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 141 L C 0.870 177.805 176.870 0.108 0.000 1.057 141 L CA -0.817 54.108 54.840 0.142 0.000 0.803 141 L CB 1.373 43.499 42.059 0.113 0.000 1.207 141 L HN -0.029 nan 8.230 nan 0.000 0.445 142 S N 0.492 116.244 115.700 0.087 0.000 2.624 142 S HA 0.198 4.668 4.470 -0.000 0.000 0.263 142 S C 1.213 175.866 174.600 0.089 0.000 1.287 142 S CA -0.165 58.082 58.200 0.079 0.000 0.990 142 S CB 1.317 64.557 63.200 0.067 0.000 0.950 142 S HN 0.784 nan 8.310 nan 0.000 0.561 143 G N 0.683 109.538 108.800 0.091 0.000 2.440 143 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.218 143 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.218 143 G C 1.358 176.327 174.900 0.116 0.000 1.154 143 G CA 0.684 45.853 45.100 0.116 0.000 0.767 143 G HN 1.034 nan 8.290 nan 0.000 0.552 144 G N -0.060 108.790 108.800 0.082 0.000 2.408 144 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 144 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 144 G C 1.804 176.735 174.900 0.050 0.000 1.150 144 G CA 1.015 46.153 45.100 0.063 0.000 0.776 144 G HN 0.517 nan 8.290 nan 0.000 0.542 145 Q N -0.338 119.492 119.800 0.049 0.000 2.119 145 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 145 Q C 2.732 178.756 176.000 0.041 0.000 0.972 145 Q CA 1.133 56.950 55.803 0.023 0.000 0.847 145 Q CB -0.107 28.630 28.738 -0.002 0.000 0.903 145 Q HN 0.560 nan 8.270 nan 0.000 0.433 146 Q N 0.386 120.243 119.800 0.095 0.000 2.084 146 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 146 Q C 2.126 178.167 176.000 0.068 0.000 0.978 146 Q CA 1.346 57.245 55.803 0.160 0.000 0.844 146 Q CB -0.078 28.831 28.738 0.284 0.000 0.898 146 Q HN 0.358 nan 8.270 nan 0.000 0.426 147 Q N 0.825 120.636 119.800 0.018 0.000 2.124 147 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 147 Q C 1.923 177.830 176.000 -0.156 0.000 0.977 147 Q CA 1.176 56.877 55.803 -0.171 0.000 0.850 147 Q CB 0.112 28.820 28.738 -0.050 0.000 0.901 147 Q HN 0.296 nan 8.270 nan 0.000 0.429 148 R N -0.480 119.985 120.500 -0.058 0.000 2.096 148 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 148 R C 2.369 178.637 176.300 -0.053 0.000 1.127 148 R CA 1.377 57.450 56.100 -0.044 0.000 0.968 148 R CB -0.154 30.140 30.300 -0.010 0.000 0.861 148 R HN 0.141 nan 8.270 nan 0.000 0.440 149 V N 0.929 120.820 119.914 -0.039 0.000 2.358 149 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 149 V C 2.423 178.490 176.094 -0.045 0.000 1.047 149 V CA 1.905 64.193 62.300 -0.020 0.000 1.035 149 V CB -0.644 31.196 31.823 0.027 0.000 0.658 149 V HN 0.394 nan 8.190 nan 0.000 0.452 150 A N -0.387 122.357 122.820 -0.128 0.000 1.902 150 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 150 A C 2.246 179.720 177.584 -0.183 0.000 1.181 150 A CA 1.767 53.673 52.037 -0.218 0.000 0.623 150 A CB -0.513 18.085 19.000 -0.669 0.000 0.818 150 A HN 0.487 nan 8.150 nan 0.000 0.443 151 L N -0.955 120.160 121.223 -0.180 0.000 2.056 151 L HA -0.180 4.159 4.340 -0.000 0.000 0.207 151 L C 3.131 179.966 176.870 -0.059 0.000 1.078 151 L CA 0.982 55.753 54.840 -0.115 0.000 0.749 151 L CB -0.500 41.503 42.059 -0.093 0.000 0.901 151 L HN 0.458 nan 8.230 nan 0.000 0.433 152 A N 0.023 122.816 122.820 -0.046 0.000 1.883 152 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 152 A C 2.397 179.970 177.584 -0.018 0.000 1.186 152 A CA 1.995 54.017 52.037 -0.024 0.000 0.624 152 A CB -0.638 18.350 19.000 -0.019 0.000 0.822 152 A HN 0.367 nan 8.150 nan 0.000 0.444 153 R N -0.480 120.013 120.500 -0.011 0.000 2.096 153 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 153 R C 2.133 178.448 176.300 0.024 0.000 1.127 153 R CA 1.352 57.463 56.100 0.018 0.000 0.968 153 R CB -0.341 29.990 30.300 0.053 0.000 0.861 153 R HN 0.452 nan 8.270 nan 0.000 0.440 154 A N 0.182 123.005 122.820 0.006 0.000 2.066 154 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 154 A C 1.743 179.335 177.584 0.013 0.000 1.157 154 A CA 0.695 52.742 52.037 0.016 0.000 0.670 154 A CB 0.036 19.034 19.000 -0.003 0.000 0.804 154 A HN 0.339 nan 8.150 nan 0.000 0.453 155 L N -1.156 120.068 121.223 0.001 0.000 2.693 155 L HA 0.137 4.477 4.340 -0.000 0.000 0.235 155 L C 1.897 178.767 176.870 0.000 0.000 1.127 155 L CA -0.055 54.787 54.840 0.002 0.000 0.914 155 L CB 0.623 42.680 42.059 -0.003 0.000 1.193 155 L HN 0.219 nan 8.230 nan 0.000 0.502 156 V N 0.408 120.320 119.914 -0.003 0.000 2.626 156 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 156 V C 1.865 177.952 176.094 -0.011 0.000 1.067 156 V CA 1.643 63.935 62.300 -0.014 0.000 1.081 156 V CB -0.192 31.613 31.823 -0.029 0.000 0.686 156 V HN 0.419 nan 8.190 nan 0.000 0.468 157 K N 0.142 120.540 120.400 -0.003 0.000 2.469 157 K HA 0.082 4.402 4.320 -0.000 0.000 0.201 157 K C 0.405 177.008 176.600 0.004 0.000 1.028 157 K CA 0.540 56.826 56.287 -0.002 0.000 1.170 157 K CB -0.097 32.403 32.500 0.000 0.000 0.874 157 K HN 0.471 nan 8.250 nan 0.000 0.507 158 D N 1.493 121.896 120.400 0.005 0.000 2.746 158 D HA -0.094 4.546 4.640 -0.000 0.000 0.241 158 D C -2.419 173.891 176.300 0.016 0.000 1.140 158 D CA 0.070 54.075 54.000 0.009 0.000 0.707 158 D CB -0.141 40.663 40.800 0.006 0.000 1.034 158 D HN 0.202 nan 8.370 nan 0.000 0.423 159 P HA 0.210 nan 4.420 nan 0.000 0.274 159 P C 0.272 177.589 177.300 0.029 0.000 1.256 159 P CA -0.425 62.694 63.100 0.032 0.000 0.795 159 P CB 1.100 32.822 31.700 0.038 0.000 1.038 160 S N -0.771 114.952 115.700 0.039 0.000 2.503 160 S HA 0.149 4.619 4.470 -0.000 0.000 0.215 160 S C 0.482 175.087 174.600 0.007 0.000 1.003 160 S CA 0.113 58.328 58.200 0.024 0.000 0.910 160 S CB -0.284 62.935 63.200 0.032 0.000 0.790 160 S HN 0.392 nan 8.310 nan 0.000 0.514 161 L N 1.408 122.645 121.223 0.023 0.000 2.436 161 L HA 0.722 5.061 4.340 -0.000 0.000 0.268 161 L C -1.661 175.228 176.870 0.032 0.000 0.974 161 L CA -0.817 54.028 54.840 0.009 0.000 0.826 161 L CB 1.849 43.906 42.059 -0.004 0.000 1.291 161 L HN 0.032 nan 8.230 nan 0.000 0.406 162 L N 5.509 126.745 121.223 0.020 0.000 2.356 162 L HA 0.672 5.012 4.340 -0.000 0.000 0.277 162 L C -1.657 175.224 176.870 0.018 0.000 0.996 162 L CA -0.224 54.629 54.840 0.022 0.000 0.822 162 L CB 1.615 43.678 42.059 0.006 0.000 1.256 162 L HN 0.608 nan 8.230 nan 0.000 0.413 163 L N 6.460 127.701 121.223 0.030 0.000 2.305 163 L HA 0.547 4.886 4.340 -0.000 0.000 0.284 163 L C -0.973 175.839 176.870 -0.097 0.000 1.013 163 L CA -0.539 54.302 54.840 0.001 0.000 0.819 163 L CB 1.509 43.623 42.059 0.092 0.000 1.227 163 L HN 0.497 nan 8.230 nan 0.000 0.417 164 L N 3.170 124.288 121.223 -0.176 0.000 2.343 164 L HA 0.422 4.762 4.340 -0.000 0.000 0.278 164 L C -0.816 175.834 176.870 -0.367 0.000 0.996 164 L CA -0.432 54.243 54.840 -0.275 0.000 0.831 164 L CB 2.013 43.913 42.059 -0.266 0.000 1.232 164 L HN 0.495 nan 8.230 nan 0.000 0.413 165 D N 5.251 125.347 120.400 -0.508 0.000 2.454 165 D HA 0.125 4.764 4.640 -0.000 0.000 0.225 165 D C 0.031 176.147 176.300 -0.307 0.000 1.081 165 D CA -0.081 53.626 54.000 -0.488 0.000 0.864 165 D CB 0.642 40.919 40.800 -0.873 0.000 1.040 165 D HN 0.526 nan 8.370 nan 0.000 0.517 166 E N 2.866 122.893 120.200 -0.289 0.000 2.210 166 E HA -0.170 4.180 4.350 -0.000 0.000 0.201 166 E C -1.670 174.787 176.600 -0.238 0.000 1.339 166 E CA 0.113 56.354 56.400 -0.266 0.000 0.699 166 E CB -0.611 28.954 29.700 -0.225 0.000 1.126 166 E HN 0.551 nan 8.360 nan 0.000 0.355 167 P HA -0.120 nan 4.420 nan 0.000 0.222 167 P C 0.847 177.983 177.300 -0.273 0.000 1.153 167 P CA 1.133 63.955 63.100 -0.463 0.000 0.798 167 P CB -0.017 31.131 31.700 -0.921 0.000 0.796 168 F N -0.538 119.428 119.950 0.027 0.000 2.660 168 F HA 0.331 4.858 4.527 -0.000 0.000 0.302 168 F C 2.605 178.440 175.800 0.059 0.000 1.103 168 F CA 0.094 58.119 58.000 0.042 0.000 1.340 168 F CB -0.533 38.478 39.000 0.018 0.000 1.048 168 F HN -0.090 nan 8.300 nan 0.000 0.551 169 S N 0.743 116.542 115.700 0.165 0.000 2.453 169 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 169 S C 1.513 176.193 174.600 0.134 0.000 1.005 169 S CA 1.182 59.464 58.200 0.137 0.000 0.949 169 S CB -1.039 nan 63.200 nan 0.000 0.774 169 S HN 0.420 nan 8.310 nan 0.000 0.510 170 N N 0.176 118.971 118.700 0.158 0.000 2.455 170 N HA 0.609 5.349 4.740 -0.000 0.000 0.258 170 N C -0.066 175.527 175.510 0.137 0.000 1.158 170 N CA 0.576 53.703 53.050 0.128 0.000 0.893 170 N CB -0.660 nan 38.487 nan 0.000 1.173 170 N HN 1.063 nan 8.380 nan 0.000 0.503 171 L N -2.828 118.475 121.223 0.133 0.000 2.765 171 L HA 0.993 5.333 4.340 -0.000 0.000 0.263 171 L C -0.488 176.433 176.870 0.084 0.000 1.068 171 L CA -0.321 54.585 54.840 0.111 0.000 0.903 171 L CB 1.016 nan 42.059 nan 0.000 1.512 171 L HN 0.623 nan 8.230 nan 0.000 0.404 172 D N -0.964 119.470 120.400 0.056 0.000 2.937 172 D HA 1.027 5.667 4.640 -0.000 0.000 0.215 172 D C 0.242 176.551 176.300 0.015 0.000 1.274 172 D CA 1.055 55.077 54.000 0.036 0.000 0.869 172 D CB 1.137 nan 40.800 nan 0.000 1.675 172 D HN 2.887 nan 8.370 nan 0.000 0.538 173 A N -0.123 122.698 122.820 0.001 0.000 5.108 173 A HA 0.241 4.560 4.320 -0.000 0.000 0.258 173 A C 2.277 179.846 177.584 -0.026 0.000 2.283 173 A CA 2.753 54.781 52.037 -0.014 0.000 0.714 173 A CB -1.969 nan 19.000 nan 0.000 1.031 173 A HN 2.313 nan 8.150 nan 0.000 0.324 174 R N -1.674 118.813 120.500 -0.021 0.000 2.189 174 R HA 0.147 4.487 4.340 -0.000 0.000 0.223 174 R C 2.010 178.292 176.300 -0.030 0.000 1.092 174 R CA 2.681 58.765 56.100 -0.027 0.000 0.989 174 R CB -0.972 nan 30.300 nan 0.000 0.876 174 R HN 0.796 nan 8.270 nan 0.000 0.457 175 M N 0.140 119.730 119.600 -0.017 0.000 2.193 175 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 175 M C 2.929 179.201 176.300 -0.046 0.000 1.071 175 M CA 1.802 57.095 55.300 -0.011 0.000 1.140 175 M CB -1.016 31.598 32.600 0.024 0.000 1.369 175 M HN 0.562 nan 8.290 nan 0.000 0.423 176 R N 0.983 121.447 120.500 -0.060 0.000 2.091 176 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 176 R C 1.904 178.048 176.300 -0.260 0.000 1.136 176 R CA 2.647 58.655 56.100 -0.154 0.000 0.959 176 R CB -2.530 27.711 30.300 -0.097 0.000 0.856 176 R HN 0.625 nan 8.270 nan 0.000 0.437 177 D N 0.115 120.418 120.400 -0.162 0.000 2.104 177 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 177 D C 2.319 178.527 176.300 -0.154 0.000 0.994 177 D CA 1.950 55.859 54.000 -0.152 0.000 0.830 177 D CB -0.545 nan 40.800 nan 0.000 0.959 177 D HN 0.554 nan 8.370 nan 0.000 0.452 178 S N 0.098 115.730 115.700 -0.112 0.000 2.383 178 S HA 0.164 4.633 4.470 -0.000 0.000 0.227 178 S C 2.684 177.222 174.600 -0.102 0.000 1.026 178 S CA 1.148 59.298 58.200 -0.082 0.000 0.981 178 S CB -0.224 62.952 63.200 -0.041 0.000 0.818 178 S HN 0.802 nan 8.310 nan 0.000 0.472 179 A N 2.206 124.938 122.820 -0.146 0.000 1.902 179 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 179 A C 2.186 179.611 177.584 -0.265 0.000 1.181 179 A CA 1.278 53.235 52.037 -0.133 0.000 0.623 179 A CB -0.455 18.502 19.000 -0.072 0.000 0.818 179 A HN 0.424 nan 8.150 nan 0.000 0.443 180 R N -0.465 119.697 120.500 -0.565 0.000 2.081 180 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 180 R C 2.474 178.686 176.300 -0.147 0.000 1.131 180 R CA 1.190 57.009 56.100 -0.468 0.000 0.960 180 R CB -0.482 29.538 30.300 -0.466 0.000 0.856 180 R HN 0.502 nan 8.270 nan 0.000 0.436 181 A N 1.341 124.086 122.820 -0.125 0.000 1.902 181 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 181 A C 2.098 179.666 177.584 -0.027 0.000 1.181 181 A CA 1.107 53.108 52.037 -0.061 0.000 0.623 181 A CB -0.468 18.499 19.000 -0.056 0.000 0.818 181 A HN 0.243 nan 8.150 nan 0.000 0.443 182 L N -0.048 121.162 121.223 -0.022 0.000 2.017 182 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 182 L C 2.372 179.256 176.870 0.024 0.000 1.073 182 L CA 1.949 56.791 54.840 0.004 0.000 0.745 182 L CB -0.592 41.474 42.059 0.011 0.000 0.894 182 L HN 0.144 nan 8.230 nan 0.000 0.432 183 V N -0.101 119.847 119.914 0.058 0.000 2.332 183 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 183 V C 2.632 178.755 176.094 0.048 0.000 1.055 183 V CA 2.138 64.487 62.300 0.081 0.000 1.038 183 V CB -0.686 31.248 31.823 0.186 0.000 0.651 183 V HN 0.479 nan 8.190 nan 0.000 0.450 184 K N -0.218 120.203 120.400 0.036 0.000 2.026 184 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 184 K C 2.250 178.857 176.600 0.012 0.000 1.048 184 K CA 1.749 58.048 56.287 0.021 0.000 0.929 184 K CB -0.238 32.267 32.500 0.009 0.000 0.713 184 K HN 0.608 nan 8.250 nan 0.000 0.439 185 E N 1.086 121.290 120.200 0.007 0.000 2.077 185 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 185 E C 1.935 178.539 176.600 0.006 0.000 0.989 185 E CA 1.204 57.607 56.400 0.004 0.000 0.800 185 E CB 0.105 29.806 29.700 0.001 0.000 0.746 185 E HN 0.019 nan 8.360 nan 0.000 0.452 186 V N 1.668 121.587 119.914 0.009 0.000 2.427 186 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 186 V C 2.650 178.749 176.094 0.008 0.000 1.051 186 V CA 1.911 64.216 62.300 0.008 0.000 1.048 186 V CB -0.517 31.310 31.823 0.007 0.000 0.666 186 V HN 0.388 nan 8.190 nan 0.000 0.456 187 Q N 0.057 119.864 119.800 0.011 0.000 2.124 187 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 187 Q C 2.374 178.379 176.000 0.008 0.000 0.977 187 Q CA 2.243 58.053 55.803 0.011 0.000 0.850 187 Q CB -0.188 28.559 28.738 0.016 0.000 0.901 187 Q HN 0.636 nan 8.270 nan 0.000 0.429 188 S N 0.588 116.292 115.700 0.007 0.000 2.355 188 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 188 S C 1.859 176.460 174.600 0.003 0.000 1.031 188 S CA 1.337 59.539 58.200 0.004 0.000 0.993 188 S CB -0.246 62.955 63.200 0.003 0.000 0.859 188 S HN 0.302 nan 8.310 nan 0.000 0.453 189 R N 1.306 121.807 120.500 0.003 0.000 2.127 189 R HA 0.074 4.414 4.340 -0.000 0.000 0.238 189 R C 1.579 177.881 176.300 0.002 0.000 1.134 189 R CA 1.425 57.526 56.100 0.002 0.000 0.975 189 R CB -0.443 29.858 30.300 0.002 0.000 0.865 189 R HN 0.420 nan 8.270 nan 0.000 0.447 190 L N -2.184 119.041 121.223 0.003 0.000 2.609 190 L HA 0.362 4.702 4.340 -0.000 0.000 0.230 190 L C 1.163 178.035 176.870 0.003 0.000 1.087 190 L CA 0.319 55.161 54.840 0.003 0.000 0.874 190 L CB 0.335 42.396 42.059 0.004 0.000 1.114 190 L HN 0.478 nan 8.230 nan 0.000 0.488 191 G N 1.348 110.150 108.800 0.003 0.000 2.148 191 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 191 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 191 G C 0.417 175.317 174.900 0.000 0.000 0.981 191 G CA 0.297 45.398 45.100 0.002 0.000 0.670 191 G HN 0.243 nan 8.290 nan 0.000 0.528 192 V N -1.569 118.346 119.914 0.002 0.000 2.963 192 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 192 V C 0.960 177.052 176.094 -0.004 0.000 1.077 192 V CA 0.244 62.544 62.300 -0.001 0.000 1.124 192 V CB 0.851 32.677 31.823 0.004 0.000 0.987 192 V HN 0.355 nan 8.190 nan 0.000 0.487 193 T N 5.199 119.743 114.554 -0.017 0.000 2.919 193 T HA 0.474 4.824 4.350 -0.000 0.000 0.302 193 T C -0.371 174.327 174.700 -0.004 0.000 1.031 193 T CA 0.202 62.289 62.100 -0.022 0.000 1.127 193 T CB 0.742 69.569 68.868 -0.069 0.000 0.952 193 T HN 0.821 nan 8.240 nan 0.000 0.540 194 L N 4.230 125.466 121.223 0.022 0.000 2.381 194 L HA 0.668 5.008 4.340 -0.000 0.000 0.274 194 L C -1.465 175.451 176.870 0.075 0.000 0.988 194 L CA -0.551 54.310 54.840 0.035 0.000 0.824 194 L CB 1.449 43.528 42.059 0.034 0.000 1.263 194 L HN 0.608 nan 8.230 nan 0.000 0.410 195 L N 5.775 127.038 121.223 0.067 0.000 2.343 195 L HA 0.666 5.006 4.340 -0.000 0.000 0.278 195 L C -1.290 175.611 176.870 0.051 0.000 0.996 195 L CA -0.646 54.267 54.840 0.122 0.000 0.831 195 L CB 1.949 44.090 42.059 0.136 0.000 1.232 195 L HN 0.481 nan 8.230 nan 0.000 0.413 196 V N 5.233 125.174 119.914 0.046 0.000 2.495 196 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 196 V C -0.425 175.648 176.094 -0.036 0.000 1.031 196 V CA -0.499 61.776 62.300 -0.041 0.000 0.871 196 V CB 2.442 34.235 31.823 -0.050 0.000 0.988 196 V HN 0.489 nan 8.190 nan 0.000 0.432 197 V N 3.001 122.861 119.914 -0.089 0.000 2.715 197 V HA 1.030 5.150 4.120 -0.000 0.000 0.310 197 V C -0.449 175.568 176.094 -0.128 0.000 1.054 197 V CA -0.300 61.959 62.300 -0.069 0.000 0.928 197 V CB 1.791 33.599 31.823 -0.025 0.000 1.007 197 V HN 0.938 nan 8.190 nan 0.000 0.437 198 S N 0.654 116.291 115.700 -0.105 0.000 2.611 198 S HA 0.422 4.892 4.470 -0.000 0.000 0.270 198 S C -0.105 174.446 174.600 -0.083 0.000 1.131 198 S CA -0.022 58.076 58.200 -0.170 0.000 0.826 198 S CB 1.381 64.507 63.200 -0.124 0.000 1.095 198 S HN 1.260 nan 8.310 nan 0.000 0.461 199 H N 0.390 119.473 119.070 0.023 0.000 2.551 199 H HA 0.333 4.889 4.556 0.000 0.000 0.271 199 H C -0.476 174.879 175.328 0.044 0.000 0.984 199 H CA -0.366 55.699 56.048 0.029 0.000 1.164 199 H CB 0.189 29.967 29.762 0.026 0.000 1.437 199 H HN 0.333 nan 8.280 nan 0.000 0.550 200 D N 2.155 122.689 120.400 0.223 0.000 2.392 200 D HA 0.168 4.808 4.640 -0.000 0.000 0.228 200 D C -1.784 174.610 176.300 0.157 0.000 1.074 200 D CA -2.723 51.409 54.000 0.220 0.000 0.838 200 D CB 2.185 43.115 40.800 0.217 0.000 1.067 200 D HN 0.005 nan 8.370 nan 0.000 0.511 201 P HA -0.090 nan 4.420 nan 0.000 0.218 201 P C 0.963 178.403 177.300 0.233 0.000 1.148 201 P CA 1.030 64.251 63.100 0.202 0.000 0.822 201 P CB 0.294 32.125 31.700 0.218 0.000 0.784 202 A N 0.094 123.010 122.820 0.159 0.000 1.877 202 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 202 A C 1.997 179.663 177.584 0.137 0.000 1.186 202 A CA 2.054 54.162 52.037 0.120 0.000 0.620 202 A CB -1.454 17.580 19.000 0.058 0.000 0.822 202 A HN 0.078 nan 8.150 nan 0.000 0.443 203 D N -0.312 120.181 120.400 0.156 0.000 2.149 203 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 203 D C 1.684 178.087 176.300 0.172 0.000 0.990 203 D CA 1.089 55.217 54.000 0.213 0.000 0.839 203 D CB -0.302 40.688 40.800 0.315 0.000 0.948 203 D HN 0.372 nan 8.370 nan 0.000 0.460 204 I N -0.259 120.387 120.570 0.127 0.000 2.163 204 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 204 I C 2.038 178.160 176.117 0.007 0.000 1.081 204 I CA 0.828 62.151 61.300 0.037 0.000 1.353 204 I CB -0.328 37.664 38.000 -0.013 0.000 1.054 204 I HN -0.087 nan 8.210 nan 0.000 0.407 205 F N 0.271 120.209 119.950 -0.020 0.000 2.269 205 F HA -0.224 4.303 4.527 -0.000 0.000 0.301 205 F C 2.371 178.146 175.800 -0.043 0.000 1.082 205 F CA 1.233 59.206 58.000 -0.044 0.000 1.360 205 F CB -0.377 38.589 39.000 -0.057 0.000 1.041 205 F HN 0.060 nan 8.300 nan 0.000 0.512 206 A N -0.569 122.338 122.820 0.145 0.000 1.970 206 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 206 A C 2.027 179.632 177.584 0.035 0.000 1.170 206 A CA 1.449 53.523 52.037 0.062 0.000 0.645 206 A CB -0.458 18.546 19.000 0.007 0.000 0.816 206 A HN 0.418 nan 8.150 nan 0.000 0.447 207 I N -1.706 118.889 120.570 0.041 0.000 4.124 207 I HA 0.211 4.381 4.170 -0.000 0.000 0.311 207 I C 1.142 177.256 176.117 -0.006 0.000 1.259 207 I CA 0.297 61.618 61.300 0.035 0.000 1.315 207 I CB 0.325 38.381 38.000 0.094 0.000 1.223 207 I HN 0.206 nan 8.210 nan 0.000 0.441 208 A N 0.821 123.608 122.820 -0.054 0.000 2.327 208 A HA 0.214 4.534 4.320 -0.000 0.000 0.283 208 A C 0.175 177.681 177.584 -0.130 0.000 1.127 208 A CA -0.202 51.768 52.037 -0.113 0.000 0.810 208 A CB 0.298 19.174 19.000 -0.208 0.000 1.066 208 A HN 0.150 nan 8.150 nan 0.000 0.492 209 D N 0.111 120.451 120.400 -0.100 0.000 2.355 209 D HA 0.113 4.753 4.640 -0.000 0.000 0.206 209 D C 0.621 176.850 176.300 -0.117 0.000 1.010 209 D CA 0.911 54.861 54.000 -0.083 0.000 0.875 209 D CB 0.361 41.144 40.800 -0.028 0.000 0.966 209 D HN 0.573 nan 8.370 nan 0.000 0.512 210 R N 0.008 120.399 120.500 -0.182 0.000 2.668 210 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 210 R C -1.944 173.952 176.300 -0.672 0.000 1.019 210 R CA -0.643 55.302 56.100 -0.258 0.000 0.894 210 R CB 2.744 33.032 30.300 -0.019 0.000 1.228 210 R HN -0.135 nan 8.270 nan 0.000 0.460 211 V N 1.947 121.491 119.914 -0.618 0.000 2.971 211 V HA 0.875 4.995 4.120 -0.000 0.000 0.309 211 V C -1.031 174.787 176.094 -0.459 0.000 1.130 211 V CA -0.277 61.592 62.300 -0.719 0.000 0.964 211 V CB 2.068 33.635 31.823 -0.426 0.000 1.029 211 V HN 0.858 nan 8.190 nan 0.000 0.427 212 G N 4.009 112.583 108.800 -0.378 0.000 2.415 212 G HA2 0.617 4.577 3.960 -0.000 0.000 0.327 212 G HA3 0.617 4.577 3.960 -0.000 0.000 0.327 212 G C -1.271 173.576 174.900 -0.088 0.000 1.182 212 G CA -0.554 44.502 45.100 -0.073 0.000 0.924 212 G HN 0.941 nan 8.290 nan 0.000 0.470 213 V N 2.772 122.653 119.914 -0.056 0.000 2.370 213 V HA 0.393 4.513 4.120 -0.000 0.000 0.283 213 V C -0.368 175.701 176.094 -0.040 0.000 1.023 213 V CA -0.765 61.509 62.300 -0.044 0.000 0.857 213 V CB 1.218 33.025 31.823 -0.027 0.000 0.985 213 V HN 0.590 nan 8.190 nan 0.000 0.443 214 L N 6.613 127.811 121.223 -0.042 0.000 2.296 214 L HA 0.716 5.055 4.340 -0.000 0.000 0.286 214 L C -0.503 176.360 176.870 -0.012 0.000 1.023 214 L CA 0.105 54.921 54.840 -0.040 0.000 0.812 214 L CB 1.711 43.733 42.059 -0.062 0.000 1.223 214 L HN 0.473 nan 8.230 nan 0.000 0.421 215 V N 5.668 125.578 119.914 -0.007 0.000 2.524 215 V HA 0.412 4.532 4.120 -0.000 0.000 0.297 215 V C -0.261 175.839 176.094 0.010 0.000 1.035 215 V CA -1.041 61.260 62.300 0.002 0.000 0.867 215 V CB 1.470 33.288 31.823 -0.007 0.000 1.004 215 V HN 0.636 nan 8.190 nan 0.000 0.426 216 K N 3.732 124.144 120.400 0.020 0.000 3.156 216 K HA -0.237 4.083 4.320 -0.000 0.000 0.266 216 K C 1.177 177.797 176.600 0.034 0.000 0.966 216 K CA 1.140 57.444 56.287 0.029 0.000 0.719 216 K CB -1.643 30.869 32.500 0.021 0.000 1.333 216 K HN 1.820 nan 8.250 nan 0.000 0.468 217 G N -1.177 107.646 108.800 0.039 0.000 2.199 217 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.254 217 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.254 217 G C -0.034 174.882 174.900 0.026 0.000 0.982 217 G CA 0.686 45.813 45.100 0.045 0.000 0.632 217 G HN 0.378 nan 8.290 nan 0.000 0.529 218 K N -0.129 120.278 120.400 0.012 0.000 2.182 218 K HA 0.621 4.940 4.320 -0.000 0.000 0.262 218 K C -0.644 175.948 176.600 -0.013 0.000 0.957 218 K CA -1.053 55.236 56.287 0.004 0.000 0.842 218 K CB 2.261 34.765 32.500 0.006 0.000 1.099 218 K HN 0.060 nan 8.250 nan 0.000 0.438 219 L N 5.128 126.340 121.223 -0.019 0.000 2.334 219 L HA 0.032 4.372 4.340 -0.000 0.000 0.286 219 L C 0.779 177.643 176.870 -0.010 0.000 1.108 219 L CA 0.177 54.999 54.840 -0.029 0.000 0.875 219 L CB 0.685 42.721 42.059 -0.039 0.000 1.246 219 L HN 0.632 nan 8.230 nan 0.000 0.439 220 V N 1.635 121.543 119.914 -0.011 0.000 2.951 220 V HA 0.154 4.274 4.120 -0.000 0.000 0.255 220 V C 0.624 176.719 176.094 0.002 0.000 1.088 220 V CA 0.557 62.854 62.300 -0.005 0.000 1.109 220 V CB -0.711 31.105 31.823 -0.012 0.000 0.724 220 V HN 0.840 nan 8.190 nan 0.000 0.471 221 Q N -0.737 119.063 119.800 0.001 0.000 2.438 221 Q HA 0.632 4.972 4.340 -0.000 0.000 0.272 221 Q C -2.276 173.729 176.000 0.009 0.000 0.994 221 Q CA -0.456 55.352 55.803 0.009 0.000 0.887 221 Q CB 2.971 31.714 28.738 0.009 0.000 1.432 221 Q HN 0.164 nan 8.270 nan 0.000 0.392 222 V N 1.710 121.638 119.914 0.023 0.000 2.709 222 V HA 0.999 5.119 4.120 -0.000 0.000 0.308 222 V C 0.040 176.145 176.094 0.018 0.000 1.062 222 V CA 0.202 62.525 62.300 0.037 0.000 0.901 222 V CB 1.722 33.611 31.823 0.110 0.000 1.003 222 V HN 0.944 nan 8.190 nan 0.000 0.425 223 G N 2.951 111.739 108.800 -0.021 0.000 2.322 223 G HA2 0.341 4.301 3.960 -0.000 0.000 0.295 223 G HA3 0.341 4.301 3.960 -0.000 0.000 0.295 223 G C -1.534 173.318 174.900 -0.080 0.000 1.369 223 G CA -1.040 44.045 45.100 -0.025 0.000 0.821 223 G HN 0.553 nan 8.290 nan 0.000 0.536 224 K N 0.914 121.276 120.400 -0.064 0.000 2.414 224 K HA 0.183 4.503 4.320 -0.000 0.000 0.272 224 K C -1.540 174.973 176.600 -0.146 0.000 0.993 224 K CA -1.024 55.202 56.287 -0.101 0.000 0.964 224 K CB 1.318 33.785 32.500 -0.056 0.000 0.925 224 K HN 0.058 nan 8.250 nan 0.000 0.487 225 P HA -0.282 nan 4.420 nan 0.000 0.216 225 P C 0.944 178.146 177.300 -0.164 0.000 1.157 225 P CA 1.451 64.274 63.100 -0.461 0.000 0.880 225 P CB 0.098 31.226 31.700 -0.954 0.000 0.791 226 E N -0.316 119.863 120.200 -0.035 0.000 2.153 226 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 226 E C 1.424 178.106 176.600 0.137 0.000 0.988 226 E CA 1.317 57.790 56.400 0.122 0.000 0.811 226 E CB -1.264 28.483 29.700 0.078 0.000 0.746 226 E HN 0.353 nan 8.360 nan 0.000 0.466 227 D N 1.109 121.544 120.400 0.059 0.000 2.123 227 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 227 D C 2.328 178.672 176.300 0.073 0.000 0.976 227 D CA 0.795 54.828 54.000 0.056 0.000 0.831 227 D CB 0.082 40.895 40.800 0.020 0.000 0.974 227 D HN 0.222 nan 8.370 nan 0.000 0.469 228 L N -0.034 121.226 121.223 0.062 0.000 2.056 228 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 228 L C 2.566 179.527 176.870 0.152 0.000 1.078 228 L CA 0.946 55.831 54.840 0.075 0.000 0.749 228 L CB -0.573 41.503 42.059 0.028 0.000 0.901 228 L HN 0.062 nan 8.230 nan 0.000 0.433 229 Y N 1.155 121.513 120.300 0.098 0.000 2.145 229 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 229 Y C 2.311 178.271 175.900 0.101 0.000 1.145 229 Y CA 1.899 60.090 58.100 0.151 0.000 1.148 229 Y CB -0.004 38.613 38.460 0.261 0.000 0.981 229 Y HN 0.212 nan 8.280 nan 0.000 0.507 230 D N -1.036 119.486 120.400 0.203 0.000 2.271 230 D HA -0.016 4.624 4.640 -0.000 0.000 0.206 230 D C 0.098 176.424 176.300 0.044 0.000 0.967 230 D CA 0.870 54.928 54.000 0.096 0.000 0.867 230 D CB -0.215 40.663 40.800 0.129 0.000 0.960 230 D HN 0.428 nan 8.370 nan 0.000 0.509 231 N N 1.263 120.000 118.700 0.061 0.000 2.660 231 N HA 0.169 4.909 4.740 -0.000 0.000 0.316 231 N C -2.646 172.910 175.510 0.076 0.000 1.774 231 N CA -0.878 52.201 53.050 0.049 0.000 0.946 231 N CB 1.607 40.117 38.487 0.038 0.000 1.322 231 N HN 0.054 nan 8.380 nan 0.000 0.492 232 P HA -0.043 nan 4.420 nan 0.000 0.271 232 P C 0.907 178.334 177.300 0.211 0.000 1.216 232 P CA -0.086 63.089 63.100 0.125 0.000 0.776 232 P CB 2.040 33.809 31.700 0.115 0.000 0.881 233 V N 1.874 121.868 119.914 0.133 0.000 3.041 233 V HA -0.037 4.083 4.120 -0.000 0.000 0.260 233 V C 0.805 176.987 176.094 0.146 0.000 1.105 233 V CA 1.963 64.354 62.300 0.153 0.000 1.125 233 V CB -0.412 31.451 31.823 0.067 0.000 0.730 233 V HN 0.893 nan 8.190 nan 0.000 0.479 234 S N -2.025 113.625 115.700 -0.083 0.000 2.596 234 S HA 0.363 4.833 4.470 -0.000 0.000 0.270 234 S C 0.076 174.168 174.600 -0.847 0.000 1.155 234 S CA -0.080 57.760 58.200 -0.599 0.000 0.827 234 S CB 1.314 64.329 63.200 -0.308 0.000 1.130 234 S HN -0.021 nan 8.310 nan 0.000 0.467 235 I N 1.450 121.331 120.570 -1.148 0.000 2.493 235 I HA -0.050 4.119 4.170 -0.000 0.000 0.254 235 I C 2.582 178.532 176.117 -0.279 0.000 1.160 235 I CA 1.660 62.589 61.300 -0.619 0.000 1.445 235 I CB -0.441 37.291 38.000 -0.447 0.000 1.086 235 I HN 0.925 nan 8.210 nan 0.000 0.433 236 Q N -0.297 119.355 119.800 -0.247 0.000 2.050 236 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 236 Q C 2.186 178.133 176.000 -0.088 0.000 0.980 236 Q CA 2.366 58.093 55.803 -0.128 0.000 0.840 236 Q CB -0.106 28.571 28.738 -0.101 0.000 0.898 236 Q HN 0.385 nan 8.270 nan 0.000 0.424 237 V N 1.184 121.039 119.914 -0.099 0.000 2.343 237 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 237 V C 2.426 178.506 176.094 -0.022 0.000 1.051 237 V CA 1.744 64.018 62.300 -0.044 0.000 1.036 237 V CB -1.182 30.622 31.823 -0.032 0.000 0.654 237 V HN 0.565 nan 8.190 nan 0.000 0.451 238 A N 0.836 123.628 122.820 -0.047 0.000 1.892 238 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 238 A C 2.504 180.075 177.584 -0.022 0.000 1.188 238 A CA 2.684 54.705 52.037 -0.027 0.000 0.631 238 A CB -0.796 18.201 19.000 -0.006 0.000 0.822 238 A HN 0.716 nan 8.150 nan 0.000 0.447 239 S N -0.730 114.960 115.700 -0.017 0.000 2.461 239 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 239 S C 1.740 176.366 174.600 0.043 0.000 1.005 239 S CA 0.942 59.152 58.200 0.016 0.000 0.942 239 S CB -0.461 62.747 63.200 0.013 0.000 0.776 239 S HN 0.428 nan 8.310 nan 0.000 0.514 240 L N 0.074 121.320 121.223 0.038 0.000 2.156 240 L HA 0.211 4.551 4.340 -0.000 0.000 0.208 240 L C 2.356 179.291 176.870 0.108 0.000 1.095 240 L CA 0.813 55.689 54.840 0.060 0.000 0.770 240 L CB -0.280 41.803 42.059 0.040 0.000 0.914 240 L HN 0.331 nan 8.230 nan 0.000 0.439 241 I N -0.842 119.807 120.570 0.132 0.000 3.419 241 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 241 I C 0.766 177.087 176.117 0.340 0.000 1.268 241 I CA 0.241 61.693 61.300 0.253 0.000 1.414 241 I CB 0.267 38.434 38.000 0.278 0.000 1.074 241 I HN 0.077 nan 8.210 nan 0.000 0.457 242 G N -0.365 108.562 108.800 0.210 0.000 2.368 242 G HA2 0.197 4.157 3.960 -0.000 0.000 0.293 242 G HA3 0.197 4.157 3.960 -0.000 0.000 0.293 242 G C -1.414 173.562 174.900 0.127 0.000 1.467 242 G CA -0.857 44.376 45.100 0.223 0.000 0.804 242 G HN 0.061 nan 8.290 nan 0.000 0.535 243 E N -0.573 119.726 120.200 0.165 0.000 2.414 243 E HA 0.407 4.757 4.350 -0.000 0.000 0.263 243 E C -0.420 176.245 176.600 0.109 0.000 1.000 243 E CA 0.443 56.962 56.400 0.198 0.000 0.914 243 E CB 1.549 31.449 29.700 0.333 0.000 0.948 243 E HN 0.447 nan 8.360 nan 0.000 0.444 244 I N 2.041 122.671 120.570 0.100 0.000 2.842 244 I HA 0.164 4.334 4.170 -0.000 0.000 0.297 244 I C -1.403 174.706 176.117 -0.012 0.000 1.380 244 I CA -0.795 60.497 61.300 -0.013 0.000 1.018 244 I CB 2.023 40.001 38.000 -0.037 0.000 1.311 244 I HN 0.401 nan 8.210 nan 0.000 0.439 245 N N 5.357 123.980 118.700 -0.128 0.000 2.444 245 N HA 0.183 4.923 4.740 -0.000 0.000 0.271 245 N C -1.100 174.382 175.510 -0.047 0.000 1.069 245 N CA -0.128 52.862 53.050 -0.100 0.000 0.965 245 N CB 1.420 39.791 38.487 -0.195 0.000 1.092 245 N HN 0.529 nan 8.380 nan 0.000 0.476 246 E N 4.059 124.257 120.200 -0.004 0.000 2.145 246 E HA 0.433 4.783 4.350 -0.000 0.000 0.270 246 E C -1.302 175.289 176.600 -0.014 0.000 0.906 246 E CA -0.591 55.804 56.400 -0.009 0.000 0.761 246 E CB 0.683 30.385 29.700 0.004 0.000 1.116 246 E HN 0.408 nan 8.360 nan 0.000 0.408 247 L N 2.533 123.728 121.223 -0.047 0.000 2.388 247 L HA 0.659 4.999 4.340 -0.000 0.000 0.264 247 L C -0.160 176.688 176.870 -0.038 0.000 0.998 247 L CA -0.925 53.889 54.840 -0.042 0.000 0.817 247 L CB 1.898 43.909 42.059 -0.080 0.000 1.338 247 L HN 0.660 nan 8.230 nan 0.000 0.414 248 E N 0.881 121.078 120.200 -0.006 0.000 2.171 248 E HA 0.805 5.155 4.350 -0.000 0.000 0.271 248 E C -0.392 176.219 176.600 0.019 0.000 0.916 248 E CA -0.186 56.217 56.400 0.005 0.000 0.774 248 E CB 2.141 31.849 29.700 0.013 0.000 1.128 248 E HN 0.903 nan 8.360 nan 0.000 0.403 249 G N -0.657 108.157 108.800 0.023 0.000 2.708 249 G HA2 0.755 4.715 3.960 -0.000 0.000 0.289 249 G HA3 0.755 4.715 3.960 -0.000 0.000 0.289 249 G C -0.562 174.361 174.900 0.039 0.000 1.416 249 G CA 0.054 45.181 45.100 0.045 0.000 0.829 249 G HN 0.888 nan 8.290 nan 0.000 0.480 250 K N -0.139 120.287 120.400 0.043 0.000 2.201 250 K HA 0.689 5.009 4.320 -0.000 0.000 0.278 250 K C -0.064 176.557 176.600 0.035 0.000 1.027 250 K CA -0.600 55.707 56.287 0.033 0.000 0.909 250 K CB 1.381 33.898 32.500 0.028 0.000 1.062 250 K HN 0.811 nan 8.250 nan 0.000 0.465 251 V N 3.055 122.985 119.914 0.027 0.000 2.470 251 V HA 0.396 4.516 4.120 -0.000 0.000 0.276 251 V C 0.765 176.871 176.094 0.021 0.000 1.040 251 V CA 0.564 62.879 62.300 0.025 0.000 1.008 251 V CB 0.747 32.581 31.823 0.018 0.000 0.990 251 V HN 1.025 nan 8.190 nan 0.000 0.477 252 T N 1.737 116.304 114.554 0.022 0.000 3.176 252 T HA 0.441 4.791 4.350 -0.000 0.000 0.337 252 T C 0.687 175.394 174.700 0.012 0.000 0.957 252 T CA 0.435 62.544 62.100 0.015 0.000 1.092 252 T CB 0.758 69.635 68.868 0.015 0.000 1.018 252 T HN 1.183 nan 8.240 nan 0.000 0.473 253 N N 2.085 120.790 118.700 0.009 0.000 2.775 253 N HA -0.419 4.321 4.740 -0.000 0.000 0.161 253 N C 1.324 176.838 175.510 0.006 0.000 0.174 253 N CA 3.511 56.564 53.050 0.006 0.000 2.080 253 N CB -2.026 nan 38.487 nan 0.000 1.102 253 N HN 1.681 nan 8.380 nan 0.000 0.476 254 E N 0.825 121.028 120.200 0.005 0.000 2.359 254 E HA 0.511 4.861 4.350 -0.000 0.000 0.187 254 E C 1.837 178.441 176.600 0.008 0.000 1.081 254 E CA 0.998 57.399 56.400 0.002 0.000 0.929 254 E CB -1.102 nan 29.700 nan 0.000 1.086 254 E HN 2.549 nan 8.360 nan 0.000 0.462 255 G N -1.535 107.277 108.800 0.019 0.000 2.353 255 G HA2 0.092 4.052 3.960 -0.000 0.000 0.615 255 G HA3 0.092 4.052 3.960 -0.000 0.000 0.615 255 G C -0.650 174.284 174.900 0.058 0.000 1.280 255 G CA -0.377 44.747 45.100 0.040 0.000 1.000 255 G HN 0.714 nan 8.290 nan 0.000 0.516 256 V N 0.164 120.142 119.914 0.107 0.000 2.432 256 V HA 0.545 4.665 4.120 -0.000 0.000 0.275 256 V C 0.577 176.775 176.094 0.174 0.000 1.043 256 V CA -0.566 61.808 62.300 0.124 0.000 0.925 256 V CB 1.272 33.166 31.823 0.119 0.000 0.985 256 V HN 0.810 nan 8.190 nan 0.000 0.466 257 V N 6.816 126.798 119.914 0.113 0.000 2.398 257 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 257 V C -0.088 176.071 176.094 0.109 0.000 1.026 257 V CA -0.331 62.025 62.300 0.093 0.000 0.868 257 V CB 1.605 33.453 31.823 0.042 0.000 0.982 257 V HN 0.676 nan 8.190 nan 0.000 0.443 258 I N 4.666 125.314 120.570 0.130 0.000 2.521 258 I HA 0.526 4.696 4.170 -0.000 0.000 0.277 258 I C 1.017 177.177 176.117 0.072 0.000 1.054 258 I CA -0.112 61.261 61.300 0.121 0.000 1.117 258 I CB 1.102 39.226 38.000 0.206 0.000 1.217 258 I HN 0.842 nan 8.210 nan 0.000 0.469 259 G N 4.997 113.822 108.800 0.042 0.000 2.622 259 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.307 259 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.307 259 G C 0.873 175.772 174.900 -0.001 0.000 1.226 259 G CA 0.777 45.888 45.100 0.020 0.000 0.997 259 G HN 0.750 nan 8.290 nan 0.000 0.551 260 S N -0.207 115.483 115.700 -0.016 0.000 2.603 260 S HA 0.455 4.925 4.470 -0.000 0.000 0.220 260 S C 0.684 175.232 174.600 -0.086 0.000 0.967 260 S CA 0.868 59.041 58.200 -0.044 0.000 0.920 260 S CB 0.164 63.338 63.200 -0.043 0.000 0.773 260 S HN 0.610 nan 8.310 nan 0.000 0.529 261 L N 2.120 123.289 121.223 -0.089 0.000 2.325 261 L HA 0.732 5.072 4.340 -0.000 0.000 0.279 261 L C 0.446 177.176 176.870 -0.233 0.000 1.054 261 L CA -0.347 54.360 54.840 -0.221 0.000 0.804 261 L CB 1.115 43.043 42.059 -0.217 0.000 1.200 261 L HN 0.311 nan 8.230 nan 0.000 0.436 262 R N 3.233 123.503 120.500 -0.384 0.000 2.473 262 R HA 0.632 4.971 4.340 -0.000 0.000 0.303 262 R C -1.445 174.645 176.300 -0.350 0.000 1.002 262 R CA -0.465 55.494 56.100 -0.235 0.000 0.884 262 R CB 0.363 30.584 30.300 -0.131 0.000 1.173 262 R HN 0.398 nan 8.270 nan 0.000 0.464 263 F N 3.312 123.249 119.950 -0.021 0.000 2.405 263 F HA 0.417 4.944 4.527 -0.000 0.000 0.355 263 F C -1.528 174.260 175.800 -0.021 0.000 1.121 263 F CA -2.623 55.365 58.000 -0.020 0.000 1.112 263 F CB 2.518 41.507 39.000 -0.019 0.000 1.126 263 F HN 0.401 nan 8.300 nan 0.000 0.481 264 P HA 0.012 nan 4.420 nan 0.000 0.249 264 P C -0.512 176.821 177.300 0.054 0.000 1.686 264 P CA 0.363 63.497 63.100 0.057 0.000 0.873 264 P CB -0.310 31.410 31.700 0.033 0.000 1.828 265 V N -3.919 116.033 119.914 0.065 0.000 3.156 265 V HA 0.940 5.060 4.120 -0.000 0.000 0.310 265 V C -0.711 175.392 176.094 0.014 0.000 1.234 265 V CA -1.268 61.045 62.300 0.022 0.000 1.065 265 V CB 2.205 34.025 31.823 -0.004 0.000 1.088 265 V HN 0.124 nan 8.190 nan 0.000 0.451 266 S N -0.402 115.292 115.700 -0.011 0.000 2.552 266 S HA 0.878 5.348 4.470 -0.000 0.000 0.272 266 S C -0.973 173.613 174.600 -0.023 0.000 1.150 266 S CA -0.160 58.035 58.200 -0.008 0.000 0.849 266 S CB 1.030 64.229 63.200 -0.001 0.000 1.113 266 S HN 2.361 nan 8.310 nan 0.000 0.458 267 V N -1.416 118.490 119.914 -0.013 0.000 3.007 267 V HA 0.740 4.860 4.120 -0.000 0.000 0.311 267 V C 0.328 176.422 176.094 0.001 0.000 1.120 267 V CA -0.860 61.432 62.300 -0.012 0.000 0.980 267 V CB 1.620 33.436 31.823 -0.012 0.000 1.033 267 V HN 0.908 nan 8.190 nan 0.000 0.429 268 S N 1.987 117.689 115.700 0.003 0.000 2.954 268 S HA 0.190 4.660 4.470 -0.000 0.000 0.234 268 S C 0.652 175.259 174.600 0.011 0.000 0.978 268 S CA 0.521 58.725 58.200 0.007 0.000 1.045 268 S CB -1.025 62.179 63.200 0.007 0.000 0.807 268 S HN 1.167 nan 8.310 nan 0.000 0.508 269 S N -1.164 114.544 115.700 0.014 0.000 2.634 269 S HA 0.649 5.119 4.470 -0.000 0.000 0.296 269 S C 0.587 175.196 174.600 0.015 0.000 1.104 269 S CA -0.320 57.889 58.200 0.016 0.000 0.920 269 S CB 1.220 64.433 63.200 0.021 0.000 1.111 269 S HN 0.204 nan 8.310 nan 0.000 0.493 270 D N -0.131 120.278 120.400 0.015 0.000 2.219 270 D HA 0.130 4.770 4.640 -0.000 0.000 0.205 270 D C 0.760 177.070 176.300 0.018 0.000 0.970 270 D CA 1.000 55.009 54.000 0.015 0.000 0.851 270 D CB -0.116 nan 40.800 nan 0.000 0.943 270 D HN 0.499 nan 8.370 nan 0.000 0.488 271 R N -1.347 119.164 120.500 0.019 0.000 2.686 271 R HA 0.726 5.066 4.340 -0.000 0.000 0.286 271 R C -1.223 175.093 176.300 0.026 0.000 0.969 271 R CA 0.105 56.218 56.100 0.022 0.000 0.898 271 R CB 2.375 32.687 30.300 0.021 0.000 1.183 271 R HN 0.347 nan 8.270 nan 0.000 0.456 272 A N 3.304 126.140 122.820 0.025 0.000 2.454 272 A HA 0.659 4.979 4.320 -0.000 0.000 0.302 272 A C -1.129 176.473 177.584 0.030 0.000 1.079 272 A CA -0.687 51.367 52.037 0.029 0.000 0.731 272 A CB 1.219 20.225 19.000 0.010 0.000 1.299 272 A HN 0.631 nan 8.150 nan 0.000 0.413 273 I N 2.480 123.092 120.570 0.069 0.000 2.354 273 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 273 I C -0.775 175.380 176.117 0.064 0.000 0.989 273 I CA -0.526 60.821 61.300 0.078 0.000 1.188 273 I CB 1.249 39.329 38.000 0.133 0.000 1.342 273 I HN 0.415 nan 8.210 nan 0.000 0.457 274 I N 5.300 125.834 120.570 -0.060 0.000 2.359 274 I HA 0.393 4.563 4.170 -0.000 0.000 0.294 274 I C 0.601 176.649 176.117 -0.115 0.000 0.987 274 I CA -0.205 60.982 61.300 -0.188 0.000 1.225 274 I CB 1.476 39.174 38.000 -0.503 0.000 1.366 274 I HN 0.550 nan 8.210 nan 0.000 0.466 275 G N 6.261 115.018 108.800 -0.071 0.000 2.478 275 G HA2 0.653 4.613 3.960 -0.000 0.000 0.317 275 G HA3 0.653 4.613 3.960 -0.000 0.000 0.317 275 G C -1.415 173.429 174.900 -0.092 0.000 1.259 275 G CA -0.263 44.825 45.100 -0.019 0.000 0.933 275 G HN 0.423 nan 8.290 nan 0.000 0.478 276 I N 1.533 122.041 120.570 -0.103 0.000 2.534 276 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 276 I C 0.105 176.161 176.117 -0.101 0.000 1.094 276 I CA -0.818 60.431 61.300 -0.086 0.000 1.055 276 I CB 1.446 39.407 38.000 -0.063 0.000 1.225 276 I HN 0.475 nan 8.210 nan 0.000 0.435 277 R N 7.932 128.385 120.500 -0.079 0.000 2.594 277 R HA 0.271 4.611 4.340 -0.000 0.000 0.272 277 R C -1.631 174.634 176.300 -0.057 0.000 1.074 277 R CA -1.264 54.789 56.100 -0.077 0.000 1.105 277 R CB 0.144 30.409 30.300 -0.057 0.000 1.008 277 R HN 0.418 nan 8.270 nan 0.000 0.472 278 P HA -0.236 nan 4.420 nan 0.000 0.217 278 P C 0.851 178.227 177.300 0.127 0.000 1.148 278 P CA 1.421 64.483 63.100 -0.063 0.000 0.828 278 P CB 0.049 31.803 31.700 0.091 0.000 0.783 279 E N -0.214 120.090 120.200 0.174 0.000 2.347 279 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 279 E C 0.294 177.047 176.600 0.255 0.000 1.008 279 E CA 0.966 57.494 56.400 0.213 0.000 0.852 279 E CB -0.766 29.042 29.700 0.180 0.000 0.783 279 E HN 0.246 nan 8.360 nan 0.000 0.505 280 D N 1.173 121.696 120.400 0.204 0.000 2.427 280 D HA 0.170 4.810 4.640 -0.000 0.000 0.224 280 D C -0.381 176.157 176.300 0.397 0.000 1.157 280 D CA -0.018 54.121 54.000 0.232 0.000 0.828 280 D CB 0.967 41.825 40.800 0.097 0.000 0.974 280 D HN -0.027 nan 8.370 nan 0.000 0.498 281 V N 0.562 120.696 119.914 0.367 0.000 2.656 281 V HA 0.401 4.521 4.120 -0.000 0.000 0.307 281 V C -0.125 176.026 176.094 0.095 0.000 1.051 281 V CA -0.916 61.541 62.300 0.262 0.000 0.893 281 V CB 3.079 34.961 31.823 0.099 0.000 0.999 281 V HN -0.170 nan 8.190 nan 0.000 0.426 282 K N 3.897 124.221 120.400 -0.127 0.000 2.468 282 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 282 K C -1.815 174.678 176.600 -0.178 0.000 0.932 282 K CA -0.653 55.412 56.287 -0.370 0.000 0.794 282 K CB 1.966 33.786 32.500 -1.133 0.000 1.241 282 K HN 0.631 nan 8.250 nan 0.000 0.428 283 L N 1.656 122.804 121.223 -0.125 0.000 2.334 283 L HA 0.648 4.988 4.340 -0.000 0.000 0.272 283 L C -0.171 176.654 176.870 -0.075 0.000 1.020 283 L CA -0.841 53.966 54.840 -0.054 0.000 0.812 283 L CB 1.908 43.944 42.059 -0.039 0.000 1.264 283 L HN 0.651 nan 8.230 nan 0.000 0.439 284 S N -0.174 115.512 115.700 -0.023 0.000 2.547 284 S HA 0.372 4.842 4.470 -0.000 0.000 0.270 284 S C -0.196 174.395 174.600 -0.016 0.000 1.150 284 S CA -0.680 57.493 58.200 -0.045 0.000 0.850 284 S CB 1.797 64.953 63.200 -0.074 0.000 1.118 284 S HN 0.603 nan 8.310 nan 0.000 0.461 285 K N 1.191 121.568 120.400 -0.037 0.000 2.379 285 K HA 0.232 4.552 4.320 -0.000 0.000 0.194 285 K C 0.590 177.182 176.600 -0.013 0.000 1.031 285 K CA 0.963 57.233 56.287 -0.029 0.000 1.037 285 K CB -0.198 32.275 32.500 -0.045 0.000 0.824 285 K HN 0.823 nan 8.250 nan 0.000 0.516 286 D N 0.359 120.752 120.400 -0.011 0.000 2.523 286 D HA 0.423 5.063 4.640 -0.000 0.000 0.236 286 D C -0.140 176.181 176.300 0.034 0.000 1.094 286 D CA -0.596 53.404 54.000 0.001 0.000 0.942 286 D CB 1.623 42.408 40.800 -0.024 0.000 1.447 286 D HN -0.100 nan 8.370 nan 0.000 0.479 287 V N -1.520 118.428 119.914 0.056 0.000 2.872 287 V HA 0.506 4.626 4.120 -0.000 0.000 0.307 287 V C 0.425 176.507 176.094 -0.020 0.000 1.072 287 V CA -0.352 62.022 62.300 0.124 0.000 1.148 287 V CB 0.254 32.145 31.823 0.113 0.000 0.954 287 V HN 0.620 nan 8.190 nan 0.000 0.490 288 I N 3.742 124.209 120.570 -0.172 0.000 2.312 288 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 288 I C 0.855 176.887 176.117 -0.142 0.000 1.008 288 I CA -0.389 60.696 61.300 -0.358 0.000 1.226 288 I CB 1.370 38.824 38.000 -0.910 0.000 1.371 288 I HN 0.909 nan 8.210 nan 0.000 0.468 289 K N 4.410 124.772 120.400 -0.064 0.000 2.187 289 K HA 0.219 4.539 4.320 -0.000 0.000 0.242 289 K C -0.553 176.055 176.600 0.013 0.000 1.179 289 K CA -0.233 56.053 56.287 -0.003 0.000 1.097 289 K CB -0.193 32.307 32.500 0.001 0.000 1.634 289 K HN 0.593 nan 8.250 nan 0.000 0.335 290 D N 0.400 120.826 120.400 0.043 0.000 2.470 290 D HA 0.234 4.874 4.640 -0.000 0.000 0.233 290 D C 0.833 177.204 176.300 0.119 0.000 1.372 290 D CA 0.399 54.454 54.000 0.092 0.000 0.994 290 D CB 0.993 41.892 40.800 0.166 0.000 1.377 290 D HN 0.339 nan 8.370 nan 0.000 0.586 291 D N 1.206 121.650 120.400 0.074 0.000 2.311 291 D HA -0.170 4.470 4.640 -0.000 0.000 0.212 291 D C 1.599 177.921 176.300 0.037 0.000 0.972 291 D CA 1.727 55.764 54.000 0.061 0.000 0.887 291 D CB -0.091 nan 40.800 nan 0.000 0.915 291 D HN 0.370 nan 8.370 nan 0.000 0.497 292 S N -2.226 113.474 115.700 0.000 0.000 2.461 292 S HA 0.127 4.596 4.470 -0.000 0.000 0.228 292 S C 0.376 174.837 174.600 -0.231 0.000 1.005 292 S CA -0.150 57.962 58.200 -0.147 0.000 0.942 292 S CB -0.339 62.720 63.200 -0.234 0.000 0.776 292 S HN 0.670 nan 8.310 nan 0.000 0.514 293 W N 0.700 122.026 121.300 0.042 0.000 2.520 293 W HA 0.703 5.363 4.660 0.000 0.000 0.323 293 W C -0.440 176.213 176.519 0.223 0.000 1.062 293 W CA -0.986 56.422 57.345 0.106 0.000 1.215 293 W CB 0.978 30.443 29.460 0.008 0.000 1.340 293 W HN 0.001 nan 8.180 nan 0.000 0.516 294 I N 4.056 124.930 120.570 0.506 0.000 2.433 294 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 294 I C -0.634 175.578 176.117 0.159 0.000 1.001 294 I CA -1.300 60.190 61.300 0.316 0.000 1.119 294 I CB 1.546 39.636 38.000 0.149 0.000 1.289 294 I HN 0.120 nan 8.210 nan 0.000 0.438 295 L N 8.202 129.348 121.223 -0.129 0.000 2.360 295 L HA 0.174 4.514 4.340 -0.000 0.000 0.276 295 L C 0.661 177.310 176.870 -0.369 0.000 1.121 295 L CA 0.380 54.824 54.840 -0.661 0.000 0.845 295 L CB 1.243 42.925 42.059 -0.628 0.000 1.143 295 L HN 0.536 nan 8.230 nan 0.000 0.452 296 V N 2.239 121.907 119.914 -0.409 0.000 3.643 296 V HA 0.822 4.942 4.120 -0.000 0.000 0.280 296 V C 0.757 176.618 176.094 -0.388 0.000 1.351 296 V CA 0.460 62.503 62.300 -0.430 0.000 1.073 296 V CB -0.729 30.687 31.823 -0.678 0.000 0.863 296 V HN 1.188 nan 8.190 nan 0.000 0.436 297 G N 1.071 109.674 108.800 -0.328 0.000 2.359 297 G HA2 0.155 4.115 3.960 -0.000 0.000 0.303 297 G HA3 0.155 4.115 3.960 -0.000 0.000 0.303 297 G C -1.005 173.782 174.900 -0.187 0.000 1.293 297 G CA -0.514 44.446 45.100 -0.233 0.000 0.964 297 G HN 0.654 nan 8.290 nan 0.000 0.531 298 K N -0.310 120.015 120.400 -0.126 0.000 2.098 298 K HA 0.785 5.105 4.320 -0.000 0.000 0.261 298 K C 0.291 176.851 176.600 -0.065 0.000 0.987 298 K CA -0.187 56.048 56.287 -0.088 0.000 0.916 298 K CB 2.065 34.527 32.500 -0.063 0.000 1.039 298 K HN 1.358 nan 8.250 nan 0.000 0.455 299 G N -0.531 108.242 108.800 -0.046 0.000 2.766 299 G HA2 0.645 4.605 3.960 -0.000 0.000 0.288 299 G HA3 0.645 4.605 3.960 -0.000 0.000 0.288 299 G C -1.709 173.181 174.900 -0.016 0.000 1.408 299 G CA -0.886 44.200 45.100 -0.025 0.000 0.852 299 G HN 0.718 nan 8.290 nan 0.000 0.487 300 K N -0.265 120.133 120.400 -0.004 0.000 2.443 300 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 300 K C -0.445 176.158 176.600 0.006 0.000 0.933 300 K CA -0.667 55.619 56.287 -0.001 0.000 0.792 300 K CB 1.670 34.171 32.500 0.002 0.000 1.185 300 K HN 1.003 nan 8.250 nan 0.000 0.425 301 V N 2.712 122.628 119.914 0.004 0.000 2.585 301 V HA 0.363 4.483 4.120 -0.000 0.000 0.296 301 V C 1.804 177.911 176.094 0.020 0.000 1.035 301 V CA 0.962 63.268 62.300 0.010 0.000 1.084 301 V CB 0.427 32.251 31.823 0.001 0.000 0.953 301 V HN 1.137 nan 8.190 nan 0.000 0.483 302 K N 4.013 124.430 120.400 0.028 0.000 2.190 302 K HA 0.563 4.882 4.320 -0.000 0.000 0.202 302 K C 0.464 177.083 176.600 0.032 0.000 1.045 302 K CA 1.276 57.581 56.287 0.029 0.000 0.976 302 K CB 0.511 33.030 32.500 0.032 0.000 0.849 302 K HN 0.655 nan 8.250 nan 0.000 0.468 303 V N -0.555 119.382 119.914 0.038 0.000 3.225 303 V HA 0.632 4.752 4.120 -0.000 0.000 0.293 303 V C -1.944 174.183 176.094 0.055 0.000 1.405 303 V CA -0.825 61.501 62.300 0.044 0.000 1.038 303 V CB 1.947 33.791 31.823 0.035 0.000 1.123 303 V HN 0.485 nan 8.190 nan 0.000 0.447 304 I N 3.203 123.819 120.570 0.077 0.000 2.545 304 I HA 0.908 5.078 4.170 -0.000 0.000 0.292 304 I C 0.101 176.310 176.117 0.154 0.000 1.040 304 I CA 0.005 61.375 61.300 0.117 0.000 1.068 304 I CB 1.871 39.945 38.000 0.123 0.000 1.251 304 I HN 0.883 nan 8.210 nan 0.000 0.424 305 G N 4.793 113.706 108.800 0.188 0.000 2.685 305 G HA2 0.536 4.496 3.960 -0.000 0.000 0.298 305 G HA3 0.536 4.496 3.960 -0.000 0.000 0.298 305 G C -2.372 172.720 174.900 0.320 0.000 1.277 305 G CA -0.409 44.807 45.100 0.194 0.000 0.986 305 G HN 0.534 nan 8.290 nan 0.000 0.487 306 Y N 0.905 121.250 120.300 0.074 0.000 2.361 306 Y HA 0.544 5.094 4.550 -0.000 0.000 0.328 306 Y C -0.651 175.220 175.900 -0.048 0.000 1.044 306 Y CA -0.786 57.291 58.100 -0.037 0.000 1.085 306 Y CB 1.510 39.918 38.460 -0.087 0.000 1.194 306 Y HN 0.753 nan 8.280 nan 0.000 0.438 307 Q N 3.786 123.286 119.800 -0.501 0.000 2.479 307 Q HA 0.492 4.832 4.340 -0.000 0.000 0.276 307 Q C 0.046 175.799 176.000 -0.412 0.000 0.989 307 Q CA -0.699 54.856 55.803 -0.413 0.000 0.864 307 Q CB 1.602 30.257 28.738 -0.139 0.000 1.444 307 Q HN 1.321 nan 8.270 nan 0.000 0.388 308 G N 0.440 109.027 108.800 -0.356 0.000 2.283 308 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.280 308 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.280 308 G C 0.981 175.699 174.900 -0.303 0.000 1.029 308 G CA 1.122 46.057 45.100 -0.276 0.000 0.840 308 G HN 2.073 nan 8.290 nan 0.000 0.505 309 G N -2.121 106.401 108.800 -0.463 0.000 2.212 309 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.266 309 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.266 309 G C 0.446 175.183 174.900 -0.271 0.000 0.978 309 G CA 0.921 45.823 45.100 -0.330 0.000 0.632 309 G HN 1.357 nan 8.290 nan 0.000 0.537 310 L N -0.406 120.636 121.223 -0.301 0.000 2.322 310 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 310 L C 0.166 176.995 176.870 -0.069 0.000 1.012 310 L CA -1.325 53.458 54.840 -0.096 0.000 0.815 310 L CB 1.314 43.408 42.059 0.059 0.000 1.295 310 L HN 0.007 nan 8.230 nan 0.000 0.438 311 F N 0.882 120.990 119.950 0.264 0.000 2.396 311 F HA 0.378 4.905 4.527 -0.000 0.000 0.343 311 F C 0.598 176.514 175.800 0.194 0.000 1.104 311 F CA -0.314 57.839 58.000 0.254 0.000 1.161 311 F CB 0.839 39.949 39.000 0.184 0.000 1.146 311 F HN 0.310 nan 8.300 nan 0.000 0.522 312 R N 4.865 125.542 120.500 0.294 0.000 2.215 312 R HA 0.510 4.850 4.340 -0.000 0.000 0.336 312 R C -1.190 175.150 176.300 0.067 0.000 0.996 312 R CA -0.364 55.752 56.100 0.027 0.000 0.847 312 R CB 0.285 30.549 30.300 -0.060 0.000 1.127 312 R HN 0.693 nan 8.270 nan 0.000 0.465 313 I N 3.753 124.348 120.570 0.043 0.000 2.321 313 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 313 I C -0.126 176.031 176.117 0.066 0.000 0.998 313 I CA -0.452 60.882 61.300 0.056 0.000 1.227 313 I CB 2.097 40.122 38.000 0.041 0.000 1.368 313 I HN 0.481 nan 8.210 nan 0.000 0.466 314 T N 7.461 122.056 114.554 0.069 0.000 2.771 314 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 314 T C -0.155 174.582 174.700 0.062 0.000 0.982 314 T CA -0.381 61.775 62.100 0.093 0.000 0.978 314 T CB 0.979 69.892 68.868 0.076 0.000 0.930 314 T HN 0.476 nan 8.240 nan 0.000 0.447 315 I N 0.429 121.036 120.570 0.062 0.000 3.067 315 I HA 0.920 5.090 4.170 -0.000 0.000 0.312 315 I C -0.056 176.090 176.117 0.048 0.000 1.073 315 I CA -0.982 60.343 61.300 0.042 0.000 1.016 315 I CB 2.496 40.512 38.000 0.027 0.000 1.227 315 I HN 0.585 nan 8.210 nan 0.000 0.456 316 T N 0.186 114.762 114.554 0.037 0.000 2.907 316 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 316 T C -2.879 171.839 174.700 0.029 0.000 1.043 316 T CA -2.108 60.016 62.100 0.039 0.000 1.003 316 T CB 1.749 70.638 68.868 0.035 0.000 1.084 316 T HN 0.470 nan 8.240 nan 0.000 0.483 317 P HA 0.253 nan 4.420 nan 0.000 0.271 317 P C -0.140 177.165 177.300 0.009 0.000 1.233 317 P CA -0.665 62.446 63.100 0.018 0.000 0.789 317 P CB 0.373 32.093 31.700 0.033 0.000 0.951 318 L N 1.530 122.751 121.223 -0.004 0.000 2.439 318 L HA 0.068 4.408 4.340 -0.000 0.000 0.269 318 L C 0.502 177.374 176.870 0.002 0.000 1.179 318 L CA 0.318 55.156 54.840 -0.003 0.000 0.828 318 L CB -0.338 41.714 42.059 -0.012 0.000 1.106 318 L HN 0.505 nan 8.230 nan 0.000 0.467 319 D N 0.527 120.930 120.400 0.005 0.000 2.870 319 D HA -0.166 4.474 4.640 -0.000 0.000 0.228 319 D C -0.218 176.090 176.300 0.014 0.000 1.147 319 D CA 1.184 55.188 54.000 0.008 0.000 0.757 319 D CB -0.721 40.082 40.800 0.004 0.000 1.091 319 D HN 0.537 nan 8.370 nan 0.000 0.429 320 S N -1.325 114.386 115.700 0.019 0.000 2.570 320 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 320 S C 0.023 174.639 174.600 0.027 0.000 1.149 320 S CA -0.547 57.668 58.200 0.026 0.000 0.837 320 S CB 1.682 64.904 63.200 0.037 0.000 1.124 320 S HN -0.074 nan 8.310 nan 0.000 0.465 321 E N 0.840 121.057 120.200 0.028 0.000 2.498 321 E HA 0.194 4.544 4.350 -0.000 0.000 0.203 321 E C -0.379 176.243 176.600 0.036 0.000 1.013 321 E CA 0.050 56.467 56.400 0.028 0.000 0.927 321 E CB 0.322 30.036 29.700 0.023 0.000 1.012 321 E HN 0.541 nan 8.360 nan 0.000 0.482 322 E N 1.564 121.788 120.200 0.041 0.000 2.413 322 E HA 0.048 4.398 4.350 -0.000 0.000 0.263 322 E C 0.004 176.638 176.600 0.058 0.000 1.015 322 E CA 0.511 56.941 56.400 0.049 0.000 0.916 322 E CB 0.754 30.486 29.700 0.054 0.000 0.947 322 E HN 0.140 nan 8.360 nan 0.000 0.440 323 E N 1.774 122.014 120.200 0.067 0.000 2.212 323 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 323 E C -0.213 176.444 176.600 0.096 0.000 0.956 323 E CA -0.620 55.831 56.400 0.086 0.000 0.825 323 E CB 1.645 31.407 29.700 0.103 0.000 1.167 323 E HN 0.308 nan 8.360 nan 0.000 0.400 324 I N 2.921 123.550 120.570 0.098 0.000 2.571 324 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 324 I C -0.970 175.197 176.117 0.083 0.000 1.115 324 I CA -0.898 60.430 61.300 0.047 0.000 1.045 324 I CB 1.045 39.064 38.000 0.033 0.000 1.238 324 I HN 0.461 nan 8.210 nan 0.000 0.424 325 F N 3.395 123.330 119.950 -0.026 0.000 2.579 325 F HA 0.927 5.454 4.527 0.000 0.000 0.324 325 F C -0.329 175.401 175.800 -0.117 0.000 1.058 325 F CA -0.706 57.239 58.000 -0.091 0.000 0.944 325 F CB 1.993 40.909 39.000 -0.141 0.000 1.245 325 F HN 0.367 nan 8.300 nan 0.000 0.477 326 T N 0.309 114.837 114.554 -0.043 0.000 2.762 326 T HA 0.549 4.899 4.350 -0.000 0.000 0.301 326 T C -2.175 172.432 174.700 -0.155 0.000 1.299 326 T CA -0.635 61.408 62.100 -0.094 0.000 1.005 326 T CB 0.958 69.823 68.868 -0.006 0.000 1.377 326 T HN 0.582 nan 8.240 nan 0.000 0.504 327 Y N 0.811 121.216 120.300 0.175 0.000 2.429 327 Y HA 0.711 5.261 4.550 -0.000 0.000 0.342 327 Y C 0.473 176.460 175.900 0.145 0.000 1.004 327 Y CA -0.526 57.676 58.100 0.170 0.000 1.075 327 Y CB 2.250 40.794 38.460 0.141 0.000 1.214 327 Y HN 0.563 nan 8.280 nan 0.000 0.455 328 S N 0.528 116.422 115.700 0.324 0.000 2.564 328 S HA 0.296 4.766 4.470 -0.000 0.000 0.274 328 S C -0.186 174.597 174.600 0.305 0.000 1.124 328 S CA -0.748 57.606 58.200 0.258 0.000 0.869 328 S CB 1.236 64.553 63.200 0.195 0.000 1.105 328 S HN 0.734 nan 8.310 nan 0.000 0.472 329 D N 1.089 121.607 120.400 0.196 0.000 2.269 329 D HA 0.080 4.720 4.640 -0.000 0.000 0.208 329 D C -0.108 176.200 176.300 0.015 0.000 0.963 329 D CA 1.295 55.334 54.000 0.064 0.000 0.864 329 D CB 0.007 40.744 40.800 -0.104 0.000 0.936 329 D HN 0.593 nan 8.370 nan 0.000 0.505 330 H N -0.941 118.279 119.070 0.249 0.000 2.622 330 H HA 0.358 4.914 4.556 -0.000 0.000 0.363 330 H C -2.181 172.998 175.328 -0.248 0.000 1.151 330 H CA -1.741 54.339 56.048 0.053 0.000 1.184 330 H CB 2.126 31.875 29.762 -0.020 0.000 1.643 330 H HN -0.141 nan 8.280 nan 0.000 0.531 331 P HA 0.305 nan 4.420 nan 0.000 0.284 331 P C -0.749 176.216 177.300 -0.560 0.000 1.258 331 P CA -0.355 62.260 63.100 -0.807 0.000 0.824 331 P CB 1.587 32.620 31.700 -1.111 0.000 1.038 332 I N 2.216 122.498 120.570 -0.481 0.000 2.498 332 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 332 I C 0.529 176.393 176.117 -0.421 0.000 1.032 332 I CA -0.916 60.097 61.300 -0.477 0.000 1.073 332 I CB 1.553 39.419 38.000 -0.224 0.000 1.251 332 I HN 0.306 nan 8.210 nan 0.000 0.426 333 H N 3.030 122.054 119.070 -0.077 0.000 2.488 333 H HA 0.218 4.774 4.556 0.000 0.000 0.347 333 H C 0.217 175.526 175.328 -0.033 0.000 1.174 333 H CA -0.691 55.322 56.048 -0.058 0.000 1.307 333 H CB 1.518 31.246 29.762 -0.056 0.000 1.517 333 H HN 0.502 nan 8.280 nan 0.000 0.554 334 S N 0.290 116.058 115.700 0.114 0.000 2.593 334 S HA 0.126 4.596 4.470 -0.000 0.000 0.300 334 S C 1.413 176.042 174.600 0.048 0.000 1.267 334 S CA 1.003 59.238 58.200 0.059 0.000 1.065 334 S CB -0.469 62.759 63.200 0.047 0.000 0.807 334 S HN 0.974 nan 8.310 nan 0.000 0.499 335 G N 3.583 112.400 108.800 0.028 0.000 2.241 335 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 335 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 335 G C -0.109 174.798 174.900 0.013 0.000 0.998 335 G CA 0.225 45.337 45.100 0.019 0.000 0.621 335 G HN 0.735 nan 8.290 nan 0.000 0.519 336 E N 1.254 121.462 120.200 0.013 0.000 2.373 336 E HA 0.371 4.721 4.350 -0.000 0.000 0.267 336 E C 0.074 176.667 176.600 -0.012 0.000 1.032 336 E CA -0.032 56.366 56.400 -0.003 0.000 0.889 336 E CB 0.815 30.503 29.700 -0.021 0.000 0.984 336 E HN 0.526 nan 8.360 nan 0.000 0.425 337 E N 1.201 121.392 120.200 -0.014 0.000 2.301 337 E HA 0.313 4.662 4.350 -0.000 0.000 0.275 337 E C -0.587 175.999 176.600 -0.024 0.000 1.030 337 E CA -0.539 55.850 56.400 -0.018 0.000 0.852 337 E CB 1.482 31.172 29.700 -0.017 0.000 1.060 337 E HN 0.282 nan 8.360 nan 0.000 0.401 338 V N -0.001 119.897 119.914 -0.026 0.000 3.159 338 V HA 0.519 4.639 4.120 -0.000 0.000 0.308 338 V C -0.819 175.258 176.094 -0.029 0.000 1.190 338 V CA -1.173 61.111 62.300 -0.026 0.000 1.037 338 V CB 1.321 33.127 31.823 -0.028 0.000 1.060 338 V HN 0.502 nan 8.190 nan 0.000 0.437 339 L N 1.864 123.079 121.223 -0.013 0.000 2.350 339 L HA 0.653 4.993 4.340 -0.000 0.000 0.275 339 L C -0.474 176.372 176.870 -0.039 0.000 1.099 339 L CA -0.783 54.031 54.840 -0.043 0.000 0.808 339 L CB 1.661 43.734 42.059 0.024 0.000 1.149 339 L HN 0.551 nan 8.230 nan 0.000 0.442 340 V N 3.074 122.901 119.914 -0.145 0.000 2.347 340 V HA 0.328 4.448 4.120 -0.000 0.000 0.280 340 V C -0.687 175.286 176.094 -0.202 0.000 1.021 340 V CA -0.545 61.695 62.300 -0.099 0.000 0.847 340 V CB 0.859 32.632 31.823 -0.083 0.000 0.990 340 V HN 0.396 nan 8.190 nan 0.000 0.444 341 Y N 3.504 123.776 120.300 -0.046 0.000 2.446 341 Y HA 0.732 5.282 4.550 -0.000 0.000 0.338 341 Y C 0.258 176.295 175.900 0.228 0.000 1.055 341 Y CA -0.717 57.416 58.100 0.054 0.000 1.101 341 Y CB 2.231 40.672 38.460 -0.031 0.000 1.221 341 Y HN 0.553 nan 8.280 nan 0.000 0.460 342 V N 0.071 120.282 119.914 0.495 0.000 3.040 342 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 342 V C -0.653 175.690 176.094 0.415 0.000 1.115 342 V CA -1.561 61.040 62.300 0.502 0.000 0.998 342 V CB 2.029 34.048 31.823 0.327 0.000 1.042 342 V HN 0.617 nan 8.190 nan 0.000 0.433 343 R N 1.929 122.517 120.500 0.146 0.000 2.288 343 R HA 0.358 4.698 4.340 -0.000 0.000 0.330 343 R C 1.410 177.696 176.300 -0.023 0.000 1.069 343 R CA 0.569 56.579 56.100 -0.151 0.000 0.941 343 R CB 0.947 31.079 30.300 -0.280 0.000 0.998 343 R HN 1.064 nan 8.270 nan 0.000 0.452 344 K N 3.292 123.684 120.400 -0.013 0.000 2.020 344 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 344 K C 1.157 177.753 176.600 -0.006 0.000 1.050 344 K CA 2.201 58.499 56.287 0.017 0.000 0.929 344 K CB -0.638 31.871 32.500 0.014 0.000 0.714 344 K HN 0.750 nan 8.250 nan 0.000 0.443 345 D N -0.065 120.313 120.400 -0.036 0.000 2.371 345 D HA -0.091 4.549 4.640 -0.000 0.000 0.221 345 D C 0.919 177.197 176.300 -0.037 0.000 0.986 345 D CA 0.629 54.607 54.000 -0.037 0.000 0.899 345 D CB 0.228 41.001 40.800 -0.045 0.000 0.902 345 D HN 0.392 nan 8.370 nan 0.000 0.530 346 K N 0.293 120.672 120.400 -0.035 0.000 2.372 346 K HA 0.250 4.570 4.320 -0.000 0.000 0.200 346 K C 0.606 177.186 176.600 -0.034 0.000 1.022 346 K CA -0.381 55.887 56.287 -0.031 0.000 1.125 346 K CB 1.016 33.499 32.500 -0.027 0.000 0.855 346 K HN 0.282 nan 8.250 nan 0.000 0.524 347 I N 2.404 122.956 120.570 -0.029 0.000 2.471 347 I HA 0.003 4.173 4.170 -0.000 0.000 0.286 347 I C 0.088 176.131 176.117 -0.123 0.000 1.079 347 I CA 0.034 61.302 61.300 -0.054 0.000 1.398 347 I CB 0.371 38.368 38.000 -0.005 0.000 1.403 347 I HN -0.236 nan 8.210 nan 0.000 0.530 348 K N 5.478 125.778 120.400 -0.165 0.000 2.159 348 K HA 0.665 4.985 4.320 -0.000 0.000 0.266 348 K C -0.988 175.349 176.600 -0.439 0.000 0.975 348 K CA -0.606 55.505 56.287 -0.293 0.000 0.865 348 K CB 2.539 34.941 32.500 -0.163 0.000 1.087 348 K HN 0.323 nan 8.250 nan 0.000 0.446 349 V N 4.781 124.269 119.914 -0.711 0.000 2.760 349 V HA 0.642 4.762 4.120 -0.000 0.000 0.309 349 V C -1.874 173.713 176.094 -0.844 0.000 1.077 349 V CA -0.612 61.347 62.300 -0.569 0.000 0.910 349 V CB 0.930 32.589 31.823 -0.274 0.000 1.008 349 V HN 0.650 nan 8.190 nan 0.000 0.424 350 F N 2.298 122.221 119.950 -0.045 0.000 2.613 350 F HA 0.773 5.300 4.527 -0.000 0.000 0.314 350 F C 0.551 176.335 175.800 -0.026 0.000 1.075 350 F CA -0.314 57.667 58.000 -0.032 0.000 0.945 350 F CB 1.420 40.401 39.000 -0.032 0.000 1.310 350 F HN 0.608 nan 8.300 nan 0.000 0.467 351 E N 1.007 121.309 120.200 0.170 0.000 2.366 351 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 351 E C -0.386 176.266 176.600 0.086 0.000 1.051 351 E CA -0.561 55.894 56.400 0.092 0.000 0.884 351 E CB 1.231 nan 29.700 nan 0.000 1.006 351 E HN 0.656 nan 8.360 nan 0.000 0.417 352 K N 0.561 120.993 120.400 0.054 0.000 2.443 352 K HA 0.753 5.073 4.320 -0.000 0.000 0.284 352 K C 0.542 177.157 176.600 0.025 0.000 0.992 352 K CA 0.979 57.288 56.287 0.036 0.000 1.292 352 K CB 0.587 33.105 32.500 0.030 0.000 1.705 352 K HN 1.500 nan 8.250 nan 0.000 0.778 353 N N 0.000 118.710 118.700 0.017 0.000 1.763 353 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 353 N CA 0.000 53.058 53.050 0.013 0.000 0.885 353 N CB 0.000 38.495 38.487 0.014 0.000 1.341 353 N HN 0.000 nan 8.380 nan 0.000 0.667