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 3c41_1_K DATA FIRST_RESID -1 DATA SEQUENCE LQMIDVHQLK KSFGSLEVLK GINVHIREGE VVVVIGPSGS GKSTFLRCLN DATA SEQUENCE LLEDFDEGEI IIDGINLKAK DTNLNKVREE VGMVFQRFNL FPHMTVLNNI DATA SEQUENCE TLAPMKVRKW PREKAEAKAM ELLDKVGLKD KAHAYPDSLS GGQAQRVAIA DATA SEQUENCE RALAMEPKIM LFDEPTSALD PEMVGEVLSV MKQLANEGMT MVVVTHEMGF DATA SEQUENCE AREVGDRVLF MDGGYIIEEG KPEDLFDRPQ HERTKAFLSK VF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.888 176.870 0.029 0.000 1.165 -1 L CA 0.000 54.852 54.840 0.020 0.000 0.813 -1 L CB 0.000 42.067 42.059 0.014 0.000 0.961 0 Q N -0.024 119.797 119.800 0.036 0.000 2.275 0 Q HA 0.448 4.790 4.340 0.003 0.000 0.266 0 Q C 0.632 176.658 176.000 0.044 0.000 1.002 0 Q CA -0.364 55.469 55.803 0.049 0.000 0.761 0 Q CB 1.814 30.596 28.738 0.073 0.000 1.255 0 Q HN 0.118 nan 8.270 nan 0.000 0.446 1 M N 3.768 123.392 119.600 0.040 0.000 2.067 1 M HA 0.164 4.645 4.480 0.003 0.000 0.260 1 M C -0.306 176.008 176.300 0.025 0.000 1.069 1 M CA 1.831 57.148 55.300 0.029 0.000 1.117 1 M CB 0.451 33.068 32.600 0.027 0.000 1.334 1 M HN 0.642 nan 8.290 nan 0.000 0.407 2 I N 0.335 120.924 120.570 0.031 0.000 2.418 2 I HA 0.257 4.429 4.170 0.003 0.000 0.287 2 I C -1.293 174.839 176.117 0.026 0.000 1.008 2 I CA -0.804 60.506 61.300 0.016 0.000 1.104 2 I CB 1.587 39.589 38.000 0.003 0.000 1.264 2 I HN 0.050 nan 8.210 nan 0.000 0.438 3 D N 6.332 126.742 120.400 0.017 0.000 2.549 3 D HA 0.522 5.163 4.640 0.003 0.000 0.251 3 D C -1.415 174.863 176.300 -0.037 0.000 1.153 3 D CA -0.240 53.773 54.000 0.022 0.000 0.861 3 D CB 1.879 42.744 40.800 0.109 0.000 1.207 3 D HN 0.105 nan 8.370 nan 0.000 0.543 4 V N 4.985 124.800 119.914 -0.166 0.000 2.483 4 V HA 0.377 4.499 4.120 0.003 0.000 0.297 4 V C -0.657 175.383 176.094 -0.090 0.000 1.027 4 V CA -0.819 61.416 62.300 -0.108 0.000 0.855 4 V CB 1.711 33.500 31.823 -0.056 0.000 0.995 4 V HN 0.675 nan 8.190 nan 0.000 0.424 5 H N 5.025 124.049 119.070 -0.077 0.000 2.589 5 H HA 0.332 4.890 4.556 0.003 0.000 0.351 5 H C 0.120 175.440 175.328 -0.013 0.000 1.074 5 H CA -0.309 55.735 56.048 -0.007 0.000 1.203 5 H CB 1.699 31.503 29.762 0.070 0.000 1.558 5 H HN 0.803 nan 8.280 nan 0.000 0.522 6 Q N 2.400 121.878 119.800 -0.538 0.000 2.436 6 Q HA -0.248 4.094 4.340 0.003 0.000 0.264 6 Q C 0.022 175.894 176.000 -0.214 0.000 1.093 6 Q CA 0.557 56.100 55.803 -0.433 0.000 0.994 6 Q CB -0.938 27.425 28.738 -0.626 0.000 1.434 6 Q HN 0.434 nan 8.270 nan 0.000 0.520 7 L N 1.394 122.508 121.223 -0.182 0.000 2.654 7 L HA 0.001 4.343 4.340 0.003 0.000 0.271 7 L C -0.086 176.704 176.870 -0.134 0.000 1.169 7 L CA 1.480 56.215 54.840 -0.175 0.000 0.947 7 L CB 0.271 42.202 42.059 -0.213 0.000 1.232 7 L HN -0.033 nan 8.230 nan 0.000 0.486 8 K N 4.334 124.692 120.400 -0.070 0.000 2.345 8 K HA 0.564 4.885 4.320 0.003 0.000 0.255 8 K C -1.094 175.492 176.600 -0.024 0.000 0.934 8 K CA -1.036 55.213 56.287 -0.063 0.000 0.801 8 K CB 1.926 34.397 32.500 -0.047 0.000 1.137 8 K HN 0.337 nan 8.250 nan 0.000 0.424 9 K N 1.021 121.381 120.400 -0.068 0.000 2.482 9 K HA 0.434 4.756 4.320 0.003 0.000 0.251 9 K C -1.551 174.950 176.600 -0.166 0.000 0.936 9 K CA -0.380 55.845 56.287 -0.104 0.000 0.791 9 K CB 1.882 34.330 32.500 -0.087 0.000 1.213 9 K HN 0.474 nan 8.250 nan 0.000 0.428 10 S N 3.129 118.679 115.700 -0.250 0.000 2.536 10 S HA 0.600 5.071 4.470 0.003 0.000 0.287 10 S C -1.401 172.982 174.600 -0.362 0.000 1.101 10 S CA -0.594 57.486 58.200 -0.200 0.000 0.950 10 S CB 0.551 63.691 63.200 -0.100 0.000 1.056 10 S HN 0.423 nan 8.310 nan 0.000 0.481 11 F N 2.480 122.429 119.950 -0.002 0.000 2.325 11 F HA 0.585 5.115 4.527 0.005 0.000 0.369 11 F C 1.176 176.975 175.800 -0.002 0.000 1.095 11 F CA 0.360 58.360 58.000 0.001 0.000 1.082 11 F CB 0.828 39.828 39.000 0.001 0.000 1.289 11 F HN 0.956 nan 8.300 nan 0.000 0.462 12 G N 2.327 111.201 108.800 0.123 0.000 2.543 12 G HA2 -0.348 3.613 3.960 0.003 0.000 0.286 12 G HA3 -0.348 3.613 3.960 0.003 0.000 0.286 12 G C 1.003 175.930 174.900 0.045 0.000 1.153 12 G CA 0.371 45.517 45.100 0.078 0.000 0.968 12 G HN 0.947 nan 8.290 nan 0.000 0.544 13 S N -0.220 115.507 115.700 0.046 0.000 2.540 13 S HA 0.564 5.035 4.470 0.003 0.000 0.218 13 S C 0.652 175.271 174.600 0.031 0.000 0.977 13 S CA 0.848 59.064 58.200 0.028 0.000 0.918 13 S CB 0.420 63.634 63.200 0.023 0.000 0.806 13 S HN 1.204 nan 8.310 nan 0.000 0.496 14 L N 2.255 123.512 121.223 0.056 0.000 2.272 14 L HA 0.498 4.840 4.340 0.003 0.000 0.289 14 L C -0.270 176.632 176.870 0.053 0.000 1.032 14 L CA -0.417 54.458 54.840 0.058 0.000 0.810 14 L CB 1.410 43.517 42.059 0.081 0.000 1.205 14 L HN 0.164 nan 8.230 nan 0.000 0.422 15 E N 3.528 123.733 120.200 0.008 0.000 2.105 15 E HA 0.142 4.494 4.350 0.003 0.000 0.285 15 E C 0.277 176.856 176.600 -0.034 0.000 1.055 15 E CA -0.355 56.027 56.400 -0.031 0.000 0.843 15 E CB 1.232 30.892 29.700 -0.067 0.000 1.067 15 E HN 0.677 nan 8.360 nan 0.000 0.398 16 V N 5.187 125.106 119.914 0.009 0.000 2.446 16 V HA -0.036 4.085 4.120 0.003 0.000 0.244 16 V C 0.796 176.845 176.094 -0.075 0.000 1.039 16 V CA 0.819 63.136 62.300 0.029 0.000 1.045 16 V CB -0.088 31.853 31.823 0.196 0.000 0.681 16 V HN 0.642 nan 8.190 nan 0.000 0.459 17 L N 0.902 122.062 121.223 -0.104 0.000 2.318 17 L HA 0.379 4.721 4.340 0.003 0.000 0.277 17 L C 0.493 177.220 176.870 -0.239 0.000 1.008 17 L CA -0.233 54.501 54.840 -0.178 0.000 0.846 17 L CB 1.461 43.453 42.059 -0.112 0.000 1.220 17 L HN 0.094 nan 8.230 nan 0.000 0.423 18 K N 2.436 122.583 120.400 -0.422 0.000 2.546 18 K HA 0.276 4.597 4.320 0.003 0.000 0.198 18 K C 0.514 176.956 176.600 -0.263 0.000 1.028 18 K CA 0.057 56.071 56.287 -0.455 0.000 1.150 18 K CB 0.282 32.207 32.500 -0.957 0.000 0.876 18 K HN 0.822 nan 8.250 nan 0.000 0.508 19 G N 2.516 111.197 108.800 -0.197 0.000 2.992 19 G HA2 -0.098 3.864 3.960 0.003 0.000 0.677 19 G HA3 -0.098 3.864 3.960 0.003 0.000 0.677 19 G C -0.511 174.328 174.900 -0.102 0.000 1.191 19 G CA -0.835 44.196 45.100 -0.115 0.000 1.178 19 G HN 0.310 nan 8.290 nan 0.000 0.506 20 I N -0.881 119.589 120.570 -0.166 0.000 2.646 20 I HA 0.778 4.950 4.170 0.003 0.000 0.299 20 I C -0.730 175.274 176.117 -0.187 0.000 1.036 20 I CA -1.466 59.719 61.300 -0.191 0.000 1.074 20 I CB 2.473 40.271 38.000 -0.338 0.000 1.258 20 I HN 0.188 nan 8.210 nan 0.000 0.430 21 N N 4.653 123.263 118.700 -0.151 0.000 2.399 21 N HA 0.584 5.325 4.740 0.003 0.000 0.280 21 N C -1.290 174.105 175.510 -0.192 0.000 1.008 21 N CA -0.354 52.618 53.050 -0.130 0.000 0.894 21 N CB 2.763 41.277 38.487 0.044 0.000 1.273 21 N HN 0.463 nan 8.380 nan 0.000 0.486 22 V N 2.371 122.066 119.914 -0.365 0.000 2.686 22 V HA 0.352 4.473 4.120 0.003 0.000 0.306 22 V C -1.177 174.610 176.094 -0.511 0.000 1.065 22 V CA -0.722 61.417 62.300 -0.268 0.000 0.894 22 V CB 1.790 33.573 31.823 -0.066 0.000 1.004 22 V HN 0.654 nan 8.190 nan 0.000 0.424 23 H N 4.262 123.360 119.070 0.046 0.000 2.991 23 H HA 0.664 5.222 4.556 0.003 0.000 0.304 23 H C -0.707 174.645 175.328 0.040 0.000 1.040 23 H CA -0.300 55.774 56.048 0.044 0.000 1.410 23 H CB 1.253 31.035 29.762 0.033 0.000 1.529 23 H HN 0.543 nan 8.280 nan 0.000 0.509 24 I N 3.004 123.637 120.570 0.104 0.000 2.441 24 I HA 0.475 4.647 4.170 0.003 0.000 0.295 24 I C -0.142 176.018 176.117 0.071 0.000 0.994 24 I CA -1.034 60.314 61.300 0.080 0.000 1.144 24 I CB 1.519 39.556 38.000 0.063 0.000 1.314 24 I HN 0.343 nan 8.210 nan 0.000 0.445 25 R N 3.104 123.640 120.500 0.060 0.000 2.598 25 R HA 0.344 4.685 4.340 0.003 0.000 0.279 25 R C -0.390 175.933 176.300 0.038 0.000 0.984 25 R CA -0.933 55.195 56.100 0.047 0.000 0.999 25 R CB 0.571 30.895 30.300 0.040 0.000 1.114 25 R HN 0.538 nan 8.270 nan 0.000 0.493 26 E N 0.677 120.896 120.200 0.033 0.000 2.534 26 E HA 0.034 4.386 4.350 0.003 0.000 0.264 26 E C 0.477 177.094 176.600 0.029 0.000 0.981 26 E CA 1.344 57.762 56.400 0.029 0.000 0.948 26 E CB 0.157 29.872 29.700 0.025 0.000 0.934 26 E HN 0.730 nan 8.360 nan 0.000 0.459 27 G N 3.085 111.904 108.800 0.031 0.000 2.162 27 G HA2 -0.363 3.599 3.960 0.003 0.000 0.260 27 G HA3 -0.363 3.599 3.960 0.003 0.000 0.260 27 G C 0.150 175.068 174.900 0.030 0.000 0.976 27 G CA 0.566 45.684 45.100 0.030 0.000 0.655 27 G HN 0.654 nan 8.290 nan 0.000 0.533 28 E N -0.442 119.779 120.200 0.035 0.000 2.283 28 E HA 0.587 4.939 4.350 0.003 0.000 0.267 28 E C -0.342 176.286 176.600 0.048 0.000 1.045 28 E CA -0.706 55.716 56.400 0.036 0.000 0.884 28 E CB 1.369 31.093 29.700 0.039 0.000 1.106 28 E HN 0.209 nan 8.360 nan 0.000 0.408 29 V N 4.155 124.094 119.914 0.042 0.000 2.357 29 V HA 0.240 4.362 4.120 0.003 0.000 0.281 29 V C -0.665 175.467 176.094 0.064 0.000 1.015 29 V CA -0.814 61.522 62.300 0.060 0.000 0.827 29 V CB 1.318 33.159 31.823 0.031 0.000 1.018 29 V HN 0.446 nan 8.190 nan 0.000 0.432 30 V N 5.481 125.448 119.914 0.088 0.000 2.427 30 V HA 0.502 4.624 4.120 0.003 0.000 0.286 30 V C 0.049 176.216 176.094 0.121 0.000 1.034 30 V CA -0.592 61.761 62.300 0.088 0.000 0.893 30 V CB 1.963 33.840 31.823 0.089 0.000 0.982 30 V HN 0.566 nan 8.190 nan 0.000 0.452 31 V N 5.464 125.448 119.914 0.117 0.000 2.483 31 V HA 0.504 4.626 4.120 0.003 0.000 0.295 31 V C -0.134 176.031 176.094 0.118 0.000 1.035 31 V CA -0.507 61.885 62.300 0.153 0.000 0.896 31 V CB 1.938 33.885 31.823 0.207 0.000 0.986 31 V HN 0.615 nan 8.190 nan 0.000 0.447 32 V N 6.221 126.201 119.914 0.110 0.000 2.495 32 V HA 0.621 4.743 4.120 0.003 0.000 0.298 32 V C -0.186 175.953 176.094 0.075 0.000 1.031 32 V CA -0.421 61.923 62.300 0.075 0.000 0.871 32 V CB 1.607 33.474 31.823 0.073 0.000 0.988 32 V HN 0.825 nan 8.190 nan 0.000 0.432 33 I N 1.368 121.993 120.570 0.092 0.000 3.145 33 I HA 1.115 5.286 4.170 0.003 0.000 0.313 33 I C -0.023 176.053 176.117 -0.068 0.000 1.122 33 I CA -0.762 60.647 61.300 0.180 0.000 0.987 33 I CB 2.622 40.891 38.000 0.448 0.000 1.236 33 I HN 0.849 nan 8.210 nan 0.000 0.453 34 G N 1.954 110.630 108.800 -0.207 0.000 2.350 34 G HA2 0.284 4.246 3.960 0.003 0.000 0.305 34 G HA3 0.284 4.246 3.960 0.003 0.000 0.305 34 G C -3.461 171.293 174.900 -0.243 0.000 1.479 34 G CA -0.772 43.859 45.100 -0.782 0.000 0.949 34 G HN 0.589 nan 8.290 nan 0.000 0.651 35 P HA 0.355 nan 4.420 nan 0.000 0.272 35 P C 0.534 177.930 177.300 0.159 0.000 1.240 35 P CA 0.002 63.282 63.100 0.300 0.000 0.791 35 P CB 1.248 33.116 31.700 0.279 0.000 0.978 36 S N 0.141 115.945 115.700 0.174 0.000 2.558 36 S HA 0.271 4.743 4.470 0.003 0.000 0.293 36 S C 1.433 176.073 174.600 0.066 0.000 1.292 36 S CA 1.145 59.416 58.200 0.118 0.000 1.063 36 S CB -1.506 61.756 63.200 0.103 0.000 0.831 36 S HN 0.917 nan 8.310 nan 0.000 0.499 37 G N 3.413 112.239 108.800 0.044 0.000 2.157 37 G HA2 -0.260 3.701 3.960 0.003 0.000 0.248 37 G HA3 -0.260 3.701 3.960 0.003 0.000 0.248 37 G C 0.899 175.793 174.900 -0.009 0.000 0.979 37 G CA 0.543 45.654 45.100 0.018 0.000 0.650 37 G HN 0.864 nan 8.290 nan 0.000 0.529 38 S N -0.372 115.309 115.700 -0.031 0.000 2.447 38 S HA 0.313 4.784 4.470 0.003 0.000 0.233 38 S C 2.219 176.767 174.600 -0.086 0.000 1.006 38 S CA 1.696 59.837 58.200 -0.099 0.000 0.957 38 S CB -0.115 62.981 63.200 -0.174 0.000 0.773 38 S HN 2.268 nan 8.310 nan 0.000 0.507 39 G N 1.037 109.823 108.800 -0.023 0.000 2.148 39 G HA2 -0.214 3.748 3.960 0.003 0.000 0.203 39 G HA3 -0.214 3.748 3.960 0.003 0.000 0.203 39 G C 0.703 175.637 174.900 0.056 0.000 0.993 39 G CA 0.295 45.405 45.100 0.017 0.000 0.661 39 G HN 0.426 nan 8.290 nan 0.000 0.518 40 K N 0.482 120.906 120.400 0.039 0.000 2.009 40 K HA -0.037 4.284 4.320 0.003 0.000 0.210 40 K C 2.602 179.283 176.600 0.136 0.000 1.049 40 K CA 1.714 58.052 56.287 0.085 0.000 0.929 40 K CB -0.302 32.223 32.500 0.042 0.000 0.714 40 K HN 0.276 nan 8.250 nan 0.000 0.440 41 S N 0.400 116.160 115.700 0.101 0.000 2.368 41 S HA -0.104 4.368 4.470 0.003 0.000 0.224 41 S C 2.011 176.680 174.600 0.117 0.000 1.029 41 S CA 1.536 59.796 58.200 0.100 0.000 0.988 41 S CB -0.265 62.994 63.200 0.098 0.000 0.838 41 S HN 0.341 nan 8.310 nan 0.000 0.462 42 T N 1.739 116.379 114.554 0.143 0.000 2.720 42 T HA -0.090 4.262 4.350 0.003 0.000 0.268 42 T C 1.408 176.210 174.700 0.169 0.000 1.037 42 T CA 1.213 63.423 62.100 0.183 0.000 1.144 42 T CB -0.400 68.611 68.868 0.238 0.000 0.864 42 T HN 0.424 nan 8.240 nan 0.000 0.444 43 F N 1.908 121.860 119.950 0.004 0.000 2.075 43 F HA 0.002 4.531 4.527 0.003 0.000 0.297 43 F C 1.929 177.707 175.800 -0.036 0.000 1.113 43 F CA 0.967 58.942 58.000 -0.042 0.000 1.218 43 F CB -0.736 38.225 39.000 -0.066 0.000 0.984 43 F HN 0.054 nan 8.300 nan 0.000 0.472 44 L N -0.049 121.047 121.223 -0.211 0.000 2.042 44 L HA -0.232 4.110 4.340 0.003 0.000 0.210 44 L C 2.701 179.443 176.870 -0.213 0.000 1.076 44 L CA 1.513 56.166 54.840 -0.311 0.000 0.749 44 L CB -0.704 41.264 42.059 -0.153 0.000 0.893 44 L HN 0.086 nan 8.230 nan 0.000 0.432 45 R N -0.988 119.473 120.500 -0.065 0.000 2.152 45 R HA -0.132 4.210 4.340 0.003 0.000 0.232 45 R C 2.350 178.644 176.300 -0.009 0.000 1.117 45 R CA 1.382 57.488 56.100 0.011 0.000 0.981 45 R CB -0.472 29.888 30.300 0.100 0.000 0.870 45 R HN 0.436 nan 8.270 nan 0.000 0.451 46 C N 0.464 119.734 119.300 -0.050 0.000 2.450 46 C HA 0.005 4.466 4.460 0.003 0.000 0.279 46 C C 2.513 177.448 174.990 -0.092 0.000 1.335 46 C CA 0.407 59.414 59.018 -0.018 0.000 1.749 46 C CB -0.748 26.957 27.740 -0.058 0.000 1.963 46 C HN 0.438 nan 8.230 nan 0.000 0.501 47 L N 0.824 121.897 121.223 -0.251 0.000 2.093 47 L HA -0.079 4.262 4.340 0.003 0.000 0.208 47 L C 1.737 178.531 176.870 -0.127 0.000 1.085 47 L CA 1.289 55.984 54.840 -0.243 0.000 0.755 47 L CB -0.625 41.200 42.059 -0.389 0.000 0.904 47 L HN 0.317 nan 8.230 nan 0.000 0.435 48 N N 0.306 118.942 118.700 -0.105 0.000 2.327 48 N HA 0.105 4.846 4.740 0.003 0.000 0.231 48 N C 0.693 176.200 175.510 -0.006 0.000 1.130 48 N CA -0.024 52.990 53.050 -0.060 0.000 0.845 48 N CB -0.101 38.343 38.487 -0.072 0.000 1.073 48 N HN 0.132 nan 8.380 nan 0.000 0.496 49 L N -0.556 120.676 121.223 0.016 0.000 3.970 49 L HA -0.281 4.061 4.340 0.003 0.000 0.425 49 L C 0.493 177.391 176.870 0.047 0.000 1.162 49 L CA 0.258 55.124 54.840 0.043 0.000 0.968 49 L CB -1.212 40.865 42.059 0.030 0.000 1.896 49 L HN 0.352 nan 8.230 nan 0.000 1.006 50 L N -0.848 120.408 121.223 0.055 0.000 2.592 50 L HA 0.176 4.517 4.340 0.003 0.000 0.227 50 L C 0.807 177.726 176.870 0.082 0.000 1.127 50 L CA 0.299 55.181 54.840 0.069 0.000 0.884 50 L CB 0.238 42.356 42.059 0.100 0.000 1.065 50 L HN 0.288 nan 8.230 nan 0.000 0.457 51 E N 0.167 120.423 120.200 0.093 0.000 2.352 51 E HA 0.154 4.506 4.350 0.003 0.000 0.280 51 E C -1.539 175.137 176.600 0.125 0.000 0.930 51 E CA -0.690 55.781 56.400 0.117 0.000 0.765 51 E CB 1.635 31.428 29.700 0.155 0.000 1.219 51 E HN 0.078 nan 8.360 nan 0.000 0.434 52 D N 2.584 123.030 120.400 0.077 0.000 2.332 52 D HA 0.407 5.048 4.640 0.003 0.000 0.252 52 D C -0.594 175.754 176.300 0.080 0.000 1.050 52 D CA -0.368 53.641 54.000 0.017 0.000 0.970 52 D CB 0.831 41.577 40.800 -0.089 0.000 1.141 52 D HN 0.317 nan 8.370 nan 0.000 0.485 53 F N -1.222 118.691 119.950 -0.062 0.000 2.603 53 F HA 0.460 4.988 4.527 0.002 0.000 0.317 53 F C 0.196 175.950 175.800 -0.077 0.000 1.066 53 F CA -0.896 57.054 58.000 -0.083 0.000 0.941 53 F CB 0.976 39.947 39.000 -0.049 0.000 1.291 53 F HN 0.098 nan 8.300 nan 0.000 0.472 54 D N 0.337 120.806 120.400 0.116 0.000 2.129 54 D HA 0.059 4.701 4.640 0.003 0.000 0.220 54 D C 0.064 176.421 176.300 0.095 0.000 0.988 54 D CA 1.143 55.160 54.000 0.029 0.000 0.904 54 D CB -0.024 40.769 40.800 -0.011 0.000 1.018 54 D HN 0.688 nan 8.370 nan 0.000 0.444 55 E N -0.474 119.803 120.200 0.129 0.000 2.601 55 E HA 0.496 4.847 4.350 0.003 0.000 0.250 55 E C 0.472 177.194 176.600 0.203 0.000 1.099 55 E CA -0.586 55.890 56.400 0.127 0.000 0.968 55 E CB 0.888 30.618 29.700 0.051 0.000 1.290 55 E HN 0.307 nan 8.360 nan 0.000 0.505 56 G N 0.279 109.162 108.800 0.138 0.000 2.752 56 G HA2 -0.256 3.705 3.960 0.003 0.000 0.234 56 G HA3 -0.256 3.705 3.960 0.003 0.000 0.234 56 G C -0.777 174.289 174.900 0.277 0.000 1.367 56 G CA -0.264 44.913 45.100 0.128 0.000 0.879 56 G HN 0.488 nan 8.290 nan 0.000 0.563 57 E N -1.313 119.027 120.200 0.233 0.000 2.408 57 E HA 0.679 5.030 4.350 0.003 0.000 0.275 57 E C -0.711 175.935 176.600 0.077 0.000 0.935 57 E CA -0.853 55.699 56.400 0.254 0.000 0.775 57 E CB 2.354 32.191 29.700 0.229 0.000 1.277 57 E HN 0.523 nan 8.360 nan 0.000 0.455 58 I N 2.813 123.452 120.570 0.115 0.000 2.534 58 I HA 0.409 4.580 4.170 0.003 0.000 0.288 58 I C -0.847 175.320 176.117 0.084 0.000 1.077 58 I CA -0.760 60.548 61.300 0.012 0.000 1.051 58 I CB 1.902 39.822 38.000 -0.132 0.000 1.234 58 I HN 0.452 nan 8.210 nan 0.000 0.425 59 I N 6.446 127.045 120.570 0.048 0.000 2.439 59 I HA 0.518 4.690 4.170 0.003 0.000 0.285 59 I C -1.307 174.827 176.117 0.028 0.000 1.021 59 I CA -0.506 60.824 61.300 0.050 0.000 1.091 59 I CB 1.205 39.236 38.000 0.052 0.000 1.242 59 I HN 0.320 nan 8.210 nan 0.000 0.439 60 I N 5.936 126.520 120.570 0.023 0.000 2.353 60 I HA 0.232 4.404 4.170 0.003 0.000 0.293 60 I C 0.598 176.723 176.117 0.014 0.000 0.992 60 I CA 0.050 61.355 61.300 0.008 0.000 1.268 60 I CB 0.848 38.846 38.000 -0.004 0.000 1.387 60 I HN 0.840 nan 8.210 nan 0.000 0.478 61 D N 5.026 125.434 120.400 0.013 0.000 2.782 61 D HA -0.209 4.432 4.640 0.003 0.000 0.231 61 D C 1.079 177.391 176.300 0.020 0.000 1.163 61 D CA 1.565 55.574 54.000 0.016 0.000 0.680 61 D CB -0.711 40.096 40.800 0.011 0.000 1.062 61 D HN 1.186 nan 8.370 nan 0.000 0.425 62 G N -1.145 107.669 108.800 0.024 0.000 2.132 62 G HA2 -0.252 3.710 3.960 0.003 0.000 0.228 62 G HA3 -0.252 3.710 3.960 0.003 0.000 0.228 62 G C 0.269 175.184 174.900 0.025 0.000 1.000 62 G CA 0.050 45.165 45.100 0.025 0.000 0.693 62 G HN 0.601 nan 8.290 nan 0.000 0.515 63 I N 0.828 121.414 120.570 0.027 0.000 2.411 63 I HA 0.262 4.434 4.170 0.003 0.000 0.284 63 I C -0.061 176.081 176.117 0.042 0.000 1.012 63 I CA -1.012 60.306 61.300 0.029 0.000 1.119 63 I CB 1.603 39.617 38.000 0.024 0.000 1.261 63 I HN 0.073 nan 8.210 nan 0.000 0.448 64 N N 6.871 125.599 118.700 0.046 0.000 2.420 64 N HA 0.155 4.897 4.740 0.003 0.000 0.262 64 N C 0.867 176.420 175.510 0.072 0.000 1.144 64 N CA 0.083 53.174 53.050 0.068 0.000 0.952 64 N CB 1.166 39.690 38.487 0.061 0.000 1.081 64 N HN 0.660 nan 8.380 nan 0.000 0.480 65 L N 2.809 124.098 121.223 0.110 0.000 2.261 65 L HA -0.117 4.224 4.340 0.003 0.000 0.216 65 L C 1.738 178.631 176.870 0.039 0.000 1.114 65 L CA 0.896 55.795 54.840 0.098 0.000 0.777 65 L CB -0.186 41.983 42.059 0.183 0.000 0.910 65 L HN 0.376 nan 8.230 nan 0.000 0.440 66 K N 0.424 120.849 120.400 0.041 0.000 2.404 66 K HA 0.235 4.557 4.320 0.003 0.000 0.194 66 K C 0.653 177.243 176.600 -0.017 0.000 1.023 66 K CA 0.066 56.329 56.287 -0.041 0.000 1.094 66 K CB 0.152 32.622 32.500 -0.051 0.000 0.841 66 K HN 0.120 nan 8.250 nan 0.000 0.523 67 A N 3.007 125.832 122.820 0.008 0.000 2.492 67 A HA 0.054 4.376 4.320 0.003 0.000 0.254 67 A C 1.410 178.991 177.584 -0.004 0.000 1.091 67 A CA -0.290 51.751 52.037 0.006 0.000 0.768 67 A CB 0.391 19.401 19.000 0.016 0.000 1.028 67 A HN 0.131 nan 8.150 nan 0.000 0.498 68 K N 2.868 123.263 120.400 -0.008 0.000 2.074 68 K HA -0.211 4.110 4.320 0.003 0.000 0.209 68 K C 0.315 176.912 176.600 -0.006 0.000 1.048 68 K CA 2.246 58.526 56.287 -0.011 0.000 0.926 68 K CB -0.650 31.845 32.500 -0.010 0.000 0.713 68 K HN 0.711 nan 8.250 nan 0.000 0.444 69 D N 1.521 121.920 120.400 -0.001 0.000 2.129 69 D HA -0.085 4.556 4.640 0.003 0.000 0.220 69 D C 0.100 176.402 176.300 0.003 0.000 0.988 69 D CA 1.845 55.846 54.000 0.001 0.000 0.904 69 D CB -0.919 39.883 40.800 0.004 0.000 1.018 69 D HN 0.432 nan 8.370 nan 0.000 0.444 70 T N -0.048 114.510 114.554 0.007 0.000 2.540 70 T HA -0.242 4.110 4.350 0.003 0.000 0.212 70 T C 0.068 174.772 174.700 0.008 0.000 1.008 70 T CA -0.068 62.037 62.100 0.009 0.000 1.178 70 T CB -0.128 68.748 68.868 0.014 0.000 1.005 70 T HN 0.106 nan 8.240 nan 0.000 0.432 71 N N 2.933 121.638 118.700 0.009 0.000 2.426 71 N HA 0.307 5.049 4.740 0.003 0.000 0.257 71 N C 1.157 176.672 175.510 0.008 0.000 1.002 71 N CA -0.801 52.253 53.050 0.007 0.000 0.942 71 N CB 0.376 38.867 38.487 0.008 0.000 1.112 71 N HN 0.681 nan 8.380 nan 0.000 0.499 72 L N 2.710 123.937 121.223 0.007 0.000 1.976 72 L HA -0.128 4.213 4.340 0.003 0.000 0.209 72 L C 1.128 178.003 176.870 0.007 0.000 1.071 72 L CA 1.033 55.878 54.840 0.009 0.000 0.746 72 L CB -0.533 41.530 42.059 0.007 0.000 0.890 72 L HN 0.528 nan 8.230 nan 0.000 0.432 73 N N 0.491 119.194 118.700 0.005 0.000 2.659 73 N HA -0.176 4.566 4.740 0.003 0.000 0.194 73 N C 1.477 176.988 175.510 0.002 0.000 1.140 73 N CA 0.751 53.803 53.050 0.003 0.000 0.936 73 N CB -0.174 38.315 38.487 0.004 0.000 0.970 73 N HN 0.410 nan 8.380 nan 0.000 0.449 74 K N -0.427 119.975 120.400 0.004 0.000 2.360 74 K HA 0.130 4.451 4.320 0.003 0.000 0.196 74 K C 0.882 177.482 176.600 0.001 0.000 1.049 74 K CA 0.336 56.625 56.287 0.004 0.000 1.049 74 K CB 0.263 32.768 32.500 0.009 0.000 0.881 74 K HN 0.001 nan 8.250 nan 0.000 0.542 75 V N 1.691 121.606 119.914 0.001 0.000 2.535 75 V HA -0.006 4.116 4.120 0.003 0.000 0.246 75 V C 2.423 178.510 176.094 -0.012 0.000 1.045 75 V CA 1.062 63.360 62.300 -0.002 0.000 1.058 75 V CB -0.441 31.385 31.823 0.004 0.000 0.689 75 V HN 0.265 nan 8.190 nan 0.000 0.461 76 R N 0.447 120.942 120.500 -0.009 0.000 2.083 76 R HA -0.191 4.150 4.340 0.003 0.000 0.237 76 R C 2.254 178.538 176.300 -0.026 0.000 1.137 76 R CA 1.875 57.966 56.100 -0.015 0.000 0.951 76 R CB -0.318 29.979 30.300 -0.005 0.000 0.851 76 R HN 0.616 nan 8.270 nan 0.000 0.434 77 E N 0.335 120.521 120.200 -0.024 0.000 2.204 77 E HA -0.172 4.180 4.350 0.003 0.000 0.194 77 E C 1.511 178.086 176.600 -0.041 0.000 0.989 77 E CA 0.904 57.281 56.400 -0.037 0.000 0.824 77 E CB 0.079 29.760 29.700 -0.032 0.000 0.756 77 E HN 0.460 nan 8.360 nan 0.000 0.477 78 E N 0.212 120.394 120.200 -0.030 0.000 2.442 78 E HA 0.016 4.368 4.350 0.003 0.000 0.195 78 E C -0.278 176.297 176.600 -0.042 0.000 1.030 78 E CA 0.082 56.465 56.400 -0.028 0.000 0.869 78 E CB 0.794 30.486 29.700 -0.014 0.000 0.857 78 E HN -0.047 nan 8.360 nan 0.000 0.505 79 V N 1.374 121.256 119.914 -0.053 0.000 2.357 79 V HA 0.412 4.533 4.120 0.003 0.000 0.284 79 V C 0.412 176.443 176.094 -0.104 0.000 1.018 79 V CA -0.771 61.482 62.300 -0.078 0.000 0.841 79 V CB 1.283 33.059 31.823 -0.079 0.000 0.991 79 V HN 0.097 nan 8.190 nan 0.000 0.437 80 G N 3.957 112.674 108.800 -0.138 0.000 2.437 80 G HA2 0.729 4.691 3.960 0.003 0.000 0.319 80 G HA3 0.729 4.691 3.960 0.003 0.000 0.319 80 G C -0.870 173.855 174.900 -0.292 0.000 1.158 80 G CA -0.615 44.375 45.100 -0.184 0.000 0.899 80 G HN 0.654 nan 8.290 nan 0.000 0.502 81 M N 1.635 121.030 119.600 -0.342 0.000 2.284 81 M HA 0.455 4.936 4.480 0.003 0.000 0.281 81 M C -1.785 174.160 176.300 -0.591 0.000 1.083 81 M CA -0.557 54.419 55.300 -0.540 0.000 0.965 81 M CB 2.204 34.476 32.600 -0.546 0.000 1.717 81 M HN 0.294 nan 8.290 nan 0.000 0.479 82 V N 5.597 125.079 119.914 -0.719 0.000 2.417 82 V HA 0.537 4.659 4.120 0.003 0.000 0.291 82 V C -0.618 175.214 176.094 -0.436 0.000 1.024 82 V CA -0.288 61.746 62.300 -0.444 0.000 0.861 82 V CB 1.460 33.081 31.823 -0.337 0.000 0.985 82 V HN 0.749 nan 8.190 nan 0.000 0.436 83 F N 1.664 121.574 119.950 -0.065 0.000 2.410 83 F HA 0.310 4.844 4.527 0.012 0.000 0.324 83 F C 1.613 177.409 175.800 -0.007 0.000 1.093 83 F CA -0.194 57.794 58.000 -0.020 0.000 1.028 83 F CB 0.796 39.800 39.000 0.006 0.000 1.309 83 F HN 0.492 nan 8.300 nan 0.000 0.499 84 Q N 0.067 120.002 119.800 0.225 0.000 2.119 84 Q HA -0.003 4.339 4.340 0.003 0.000 0.201 84 Q C 0.151 176.159 176.000 0.014 0.000 0.972 84 Q CA 1.487 57.347 55.803 0.096 0.000 0.847 84 Q CB 0.366 29.160 28.738 0.094 0.000 0.903 84 Q HN 0.581 nan 8.270 nan 0.000 0.433 85 R N -2.488 118.018 120.500 0.009 0.000 2.844 85 R HA 0.245 4.586 4.340 0.003 0.000 0.264 85 R C -0.785 175.423 176.300 -0.153 0.000 1.077 85 R CA -0.439 55.492 56.100 -0.282 0.000 0.953 85 R CB 0.832 30.670 30.300 -0.769 0.000 1.272 85 R HN 0.190 nan 8.270 nan 0.000 0.447 86 F N -0.016 119.915 119.950 -0.032 0.000 2.969 86 F HA -0.258 4.262 4.527 -0.011 0.000 0.273 86 F C 0.385 176.119 175.800 -0.110 0.000 0.986 86 F CA 0.348 58.297 58.000 -0.085 0.000 0.926 86 F CB -1.710 37.212 39.000 -0.129 0.000 0.887 86 F HN 0.608 nan 8.300 nan 0.000 0.816 87 N N -0.375 118.337 118.700 0.020 0.000 2.280 87 N HA 0.266 5.007 4.740 0.003 0.000 0.192 87 N C -0.180 175.278 175.510 -0.087 0.000 1.109 87 N CA 0.034 53.090 53.050 0.009 0.000 0.855 87 N CB 0.386 38.894 38.487 0.035 0.000 0.974 87 N HN 0.100 nan 8.380 nan 0.000 0.482 88 L N -0.335 120.826 121.223 -0.102 0.000 2.309 88 L HA 0.470 4.812 4.340 0.003 0.000 0.261 88 L C -0.834 175.939 176.870 -0.162 0.000 1.021 88 L CA -1.028 53.742 54.840 -0.117 0.000 0.823 88 L CB 0.839 42.893 42.059 -0.008 0.000 1.366 88 L HN -0.115 nan 8.230 nan 0.000 0.423 89 F N 3.070 123.049 119.950 0.047 0.000 2.411 89 F HA 0.408 4.930 4.527 -0.007 0.000 0.350 89 F C -1.235 174.611 175.800 0.078 0.000 1.114 89 F CA -1.428 56.610 58.000 0.065 0.000 1.135 89 F CB 1.006 39.937 39.000 -0.114 0.000 1.120 89 F HN 0.395 nan 8.300 nan 0.000 0.495 90 P HA -0.147 nan 4.420 nan 0.000 0.224 90 P C 0.933 178.435 177.300 0.337 0.000 1.157 90 P CA 1.431 64.715 63.100 0.307 0.000 0.799 90 P CB -0.084 31.765 31.700 0.249 0.000 0.809 91 H N -1.903 117.294 119.070 0.211 0.000 2.543 91 H HA 0.360 4.920 4.556 0.007 0.000 0.269 91 H C 0.613 176.112 175.328 0.285 0.000 1.005 91 H CA -0.084 56.064 56.048 0.167 0.000 1.146 91 H CB -0.734 29.084 29.762 0.093 0.000 1.353 91 H HN 0.170 nan 8.280 nan 0.000 0.595 92 M N 1.136 120.778 119.600 0.070 0.000 2.716 92 M HA 0.277 4.758 4.480 0.003 0.000 0.307 92 M C 0.079 176.382 176.300 0.004 0.000 1.223 92 M CA -0.899 54.419 55.300 0.031 0.000 0.871 92 M CB 2.541 35.040 32.600 -0.168 0.000 1.739 92 M HN 0.103 nan 8.290 nan 0.000 0.475 93 T N -1.395 113.012 114.554 -0.246 0.000 2.828 93 T HA 0.262 4.614 4.350 0.003 0.000 0.290 93 T C 1.081 175.664 174.700 -0.195 0.000 1.019 93 T CA -0.943 60.880 62.100 -0.463 0.000 1.031 93 T CB 0.826 69.487 68.868 -0.346 0.000 1.001 93 T HN 0.394 nan 8.240 nan 0.000 0.531 94 V N 1.524 121.331 119.914 -0.177 0.000 2.231 94 V HA -0.158 3.963 4.120 0.003 0.000 0.248 94 V C 2.592 178.631 176.094 -0.092 0.000 1.054 94 V CA 2.150 64.391 62.300 -0.099 0.000 1.015 94 V CB -1.081 30.683 31.823 -0.100 0.000 0.638 94 V HN 0.850 nan 8.190 nan 0.000 0.444 95 L N 0.821 121.961 121.223 -0.138 0.000 1.997 95 L HA -0.289 4.053 4.340 0.003 0.000 0.216 95 L C 2.067 178.900 176.870 -0.061 0.000 1.074 95 L CA 2.620 57.389 54.840 -0.119 0.000 0.763 95 L CB -1.118 40.829 42.059 -0.186 0.000 0.890 95 L HN 0.440 nan 8.230 nan 0.000 0.434 96 N N -0.850 117.816 118.700 -0.058 0.000 2.289 96 N HA -0.190 4.552 4.740 0.003 0.000 0.184 96 N C 1.595 177.092 175.510 -0.022 0.000 1.016 96 N CA 1.007 54.033 53.050 -0.039 0.000 0.872 96 N CB -0.222 38.233 38.487 -0.053 0.000 0.973 96 N HN 0.467 nan 8.380 nan 0.000 0.433 97 N N 0.936 119.636 118.700 -0.000 0.000 2.120 97 N HA -0.084 4.658 4.740 0.003 0.000 0.188 97 N C 1.614 177.158 175.510 0.057 0.000 1.024 97 N CA 0.964 54.062 53.050 0.079 0.000 0.852 97 N CB 0.030 38.559 38.487 0.070 0.000 1.003 97 N HN 0.308 nan 8.380 nan 0.000 0.424 98 I N 0.468 121.042 120.570 0.006 0.000 2.406 98 I HA -0.168 4.003 4.170 0.003 0.000 0.249 98 I C 2.449 178.548 176.117 -0.030 0.000 1.122 98 I CA 1.162 62.455 61.300 -0.013 0.000 1.431 98 I CB -0.467 37.518 38.000 -0.025 0.000 1.087 98 I HN 0.189 nan 8.210 nan 0.000 0.424 99 T N -0.492 114.050 114.554 -0.021 0.000 3.023 99 T HA -0.062 4.289 4.350 0.003 0.000 0.266 99 T C 1.864 176.543 174.700 -0.034 0.000 1.093 99 T CA 0.273 62.360 62.100 -0.022 0.000 1.129 99 T CB -0.389 68.487 68.868 0.013 0.000 0.899 99 T HN 0.130 nan 8.240 nan 0.000 0.491 100 L N 2.387 123.596 121.223 -0.023 0.000 1.987 100 L HA -0.122 4.220 4.340 0.003 0.000 0.230 100 L C 2.910 179.757 176.870 -0.037 0.000 1.089 100 L CA 2.471 57.293 54.840 -0.030 0.000 0.802 100 L CB -1.413 40.633 42.059 -0.021 0.000 0.905 100 L HN 0.382 nan 8.230 nan 0.000 0.441 101 A N -0.783 122.017 122.820 -0.033 0.000 1.865 101 A HA -0.124 4.198 4.320 0.003 0.000 0.217 101 A C 0.205 177.705 177.584 -0.140 0.000 1.191 101 A CA 2.012 54.013 52.037 -0.061 0.000 0.623 101 A CB -2.121 16.849 19.000 -0.051 0.000 0.826 101 A HN 0.472 nan 8.150 nan 0.000 0.444 102 P HA -0.217 nan 4.420 nan 0.000 0.215 102 P C 1.737 178.880 177.300 -0.261 0.000 1.163 102 P CA 1.769 64.591 63.100 -0.463 0.000 0.894 102 P CB -0.216 31.110 31.700 -0.625 0.000 0.791 103 M N -1.124 118.425 119.600 -0.085 0.000 2.059 103 M HA -0.195 4.286 4.480 0.003 0.000 0.259 103 M C 2.357 178.664 176.300 0.012 0.000 1.072 103 M CA 1.920 57.239 55.300 0.031 0.000 1.117 103 M CB -0.848 31.779 32.600 0.044 0.000 1.320 103 M HN -0.162 nan 8.290 nan 0.000 0.408 104 K N 0.347 120.737 120.400 -0.015 0.000 2.032 104 K HA -0.152 4.170 4.320 0.003 0.000 0.209 104 K C 1.651 178.245 176.600 -0.010 0.000 1.048 104 K CA 1.679 57.960 56.287 -0.010 0.000 0.927 104 K CB 0.037 32.526 32.500 -0.018 0.000 0.712 104 K HN 0.178 nan 8.250 nan 0.000 0.441 105 V N 1.075 120.968 119.914 -0.035 0.000 2.283 105 V HA -0.100 4.022 4.120 0.003 0.000 0.239 105 V C 2.278 178.360 176.094 -0.020 0.000 1.035 105 V CA 1.205 63.486 62.300 -0.033 0.000 1.018 105 V CB -0.479 31.311 31.823 -0.055 0.000 0.658 105 V HN 0.244 nan 8.190 nan 0.000 0.459 106 R N 0.563 121.026 120.500 -0.061 0.000 2.189 106 R HA 0.010 4.351 4.340 0.003 0.000 0.218 106 R C 0.733 177.122 176.300 0.147 0.000 1.074 106 R CA 0.343 56.451 56.100 0.013 0.000 0.991 106 R CB -0.483 29.728 30.300 -0.148 0.000 0.883 106 R HN 0.569 nan 8.270 nan 0.000 0.457 107 K N -1.226 119.244 120.400 0.117 0.000 3.299 107 K HA -0.131 4.190 4.320 0.003 0.000 0.284 107 K C -0.866 175.888 176.600 0.256 0.000 1.235 107 K CA 0.368 56.742 56.287 0.146 0.000 0.833 107 K CB -1.483 31.082 32.500 0.109 0.000 1.330 107 K HN 0.067 nan 8.250 nan 0.000 0.510 108 W N 2.324 123.626 121.300 0.003 0.000 2.137 108 W HA 0.147 4.810 4.660 0.005 0.000 0.344 108 W C -1.487 175.033 176.519 0.002 0.000 1.286 108 W CA -1.379 55.968 57.345 0.003 0.000 1.240 108 W CB -0.373 29.089 29.460 0.003 0.000 1.141 108 W HN 0.002 nan 8.180 nan 0.000 0.579 109 P HA 0.177 nan 4.420 nan 0.000 0.281 109 P C 0.539 177.912 177.300 0.122 0.000 1.249 109 P CA -0.330 62.828 63.100 0.098 0.000 0.810 109 P CB 1.173 32.886 31.700 0.023 0.000 1.008 110 R N 2.279 122.831 120.500 0.088 0.000 2.112 110 R HA -0.221 4.121 4.340 0.003 0.000 0.242 110 R C 1.859 178.208 176.300 0.081 0.000 1.137 110 R CA 2.248 58.398 56.100 0.083 0.000 0.944 110 R CB -0.552 29.781 30.300 0.054 0.000 0.857 110 R HN 0.479 nan 8.270 nan 0.000 0.435 111 E N 0.245 120.477 120.200 0.052 0.000 2.070 111 E HA -0.276 4.076 4.350 0.003 0.000 0.197 111 E C 2.026 178.654 176.600 0.046 0.000 1.004 111 E CA 1.684 58.107 56.400 0.038 0.000 0.805 111 E CB -0.166 29.542 29.700 0.012 0.000 0.744 111 E HN 0.390 nan 8.360 nan 0.000 0.451 112 K N 0.832 121.252 120.400 0.033 0.000 2.002 112 K HA -0.179 4.142 4.320 0.003 0.000 0.209 112 K C 2.241 178.971 176.600 0.216 0.000 1.048 112 K CA 1.326 57.614 56.287 0.001 0.000 0.930 112 K CB -0.186 32.198 32.500 -0.194 0.000 0.714 112 K HN 0.091 nan 8.250 nan 0.000 0.438 113 A N 1.513 124.566 122.820 0.387 0.000 1.883 113 A HA -0.223 4.098 4.320 0.003 0.000 0.217 113 A C 1.884 179.600 177.584 0.220 0.000 1.186 113 A CA 1.952 54.251 52.037 0.438 0.000 0.624 113 A CB -0.658 18.507 19.000 0.274 0.000 0.822 113 A HN 0.532 nan 8.150 nan 0.000 0.444 114 E N -0.493 119.790 120.200 0.137 0.000 2.265 114 E HA -0.104 4.247 4.350 0.003 0.000 0.196 114 E C 2.192 178.837 176.600 0.074 0.000 0.996 114 E CA 0.666 57.114 56.400 0.080 0.000 0.832 114 E CB -0.230 29.508 29.700 0.062 0.000 0.756 114 E HN 0.660 nan 8.360 nan 0.000 0.491 115 A N 1.675 124.554 122.820 0.098 0.000 1.840 115 A HA -0.180 4.141 4.320 0.003 0.000 0.214 115 A C 2.074 179.718 177.584 0.100 0.000 1.198 115 A CA 1.522 53.605 52.037 0.077 0.000 0.608 115 A CB -0.335 18.699 19.000 0.056 0.000 0.839 115 A HN 0.007 nan 8.150 nan 0.000 0.443 116 K N 0.443 120.953 120.400 0.185 0.000 2.160 116 K HA -0.112 4.209 4.320 0.003 0.000 0.206 116 K C 1.849 178.510 176.600 0.102 0.000 1.047 116 K CA 1.886 58.295 56.287 0.203 0.000 0.930 116 K CB -0.583 32.164 32.500 0.411 0.000 0.720 116 K HN 0.371 nan 8.250 nan 0.000 0.450 117 A N 0.097 122.964 122.820 0.077 0.000 1.873 117 A HA -0.094 4.227 4.320 0.003 0.000 0.215 117 A C 2.066 179.652 177.584 0.004 0.000 1.186 117 A CA 1.680 53.731 52.037 0.023 0.000 0.616 117 A CB -0.407 18.598 19.000 0.008 0.000 0.823 117 A HN 0.281 nan 8.150 nan 0.000 0.442 118 M N -0.249 119.353 119.600 0.004 0.000 2.213 118 M HA -0.120 4.362 4.480 0.003 0.000 0.263 118 M C 1.819 178.119 176.300 0.000 0.000 1.062 118 M CA 1.357 56.648 55.300 -0.013 0.000 1.105 118 M CB -1.406 31.188 32.600 -0.010 0.000 1.385 118 M HN 0.543 nan 8.290 nan 0.000 0.417 119 E N 0.329 120.540 120.200 0.019 0.000 2.015 119 E HA -0.115 4.237 4.350 0.003 0.000 0.191 119 E C 2.143 178.754 176.600 0.018 0.000 0.991 119 E CA 1.011 57.424 56.400 0.023 0.000 0.802 119 E CB -0.162 29.562 29.700 0.038 0.000 0.759 119 E HN 0.390 nan 8.360 nan 0.000 0.447 120 L N 0.854 122.090 121.223 0.022 0.000 2.081 120 L HA -0.248 4.094 4.340 0.003 0.000 0.212 120 L C 2.506 179.380 176.870 0.006 0.000 1.080 120 L CA 0.879 55.728 54.840 0.016 0.000 0.754 120 L CB -0.510 41.556 42.059 0.012 0.000 0.893 120 L HN 0.220 nan 8.230 nan 0.000 0.433 121 L N -0.173 121.047 121.223 -0.004 0.000 1.994 121 L HA -0.261 4.081 4.340 0.003 0.000 0.208 121 L C 2.287 179.151 176.870 -0.009 0.000 1.071 121 L CA 1.770 56.601 54.840 -0.015 0.000 0.745 121 L CB -0.473 41.564 42.059 -0.035 0.000 0.892 121 L HN 0.308 nan 8.230 nan 0.000 0.431 122 D N -0.178 120.219 120.400 -0.006 0.000 2.264 122 D HA -0.210 4.432 4.640 0.003 0.000 0.208 122 D C 2.105 178.408 176.300 0.004 0.000 0.966 122 D CA 0.995 54.994 54.000 -0.002 0.000 0.864 122 D CB 0.141 40.941 40.800 0.001 0.000 0.933 122 D HN 0.005 nan 8.370 nan 0.000 0.499 123 K N -0.592 119.813 120.400 0.008 0.000 2.288 123 K HA -0.032 4.290 4.320 0.003 0.000 0.201 123 K C 1.376 177.984 176.600 0.014 0.000 1.048 123 K CA 1.050 57.345 56.287 0.014 0.000 0.956 123 K CB 0.293 32.805 32.500 0.019 0.000 0.746 123 K HN 0.214 nan 8.250 nan 0.000 0.461 124 V N -4.360 115.560 119.914 0.010 0.000 3.427 124 V HA 0.422 4.543 4.120 0.003 0.000 0.305 124 V C 0.692 176.789 176.094 0.005 0.000 1.412 124 V CA 0.086 62.392 62.300 0.010 0.000 1.086 124 V CB 0.173 32.003 31.823 0.011 0.000 0.964 124 V HN 0.227 nan 8.190 nan 0.000 0.439 125 G N 1.414 110.216 108.800 0.002 0.000 2.147 125 G HA2 -0.222 3.740 3.960 0.003 0.000 0.244 125 G HA3 -0.222 3.740 3.960 0.003 0.000 0.244 125 G C -0.104 174.794 174.900 -0.004 0.000 1.005 125 G CA 0.466 45.566 45.100 0.000 0.000 0.713 125 G HN 0.663 nan 8.290 nan 0.000 0.515 126 L N -0.348 120.869 121.223 -0.009 0.000 2.551 126 L HA 0.427 4.769 4.340 0.003 0.000 0.248 126 L C 1.291 178.144 176.870 -0.029 0.000 1.509 126 L CA -0.343 54.487 54.840 -0.017 0.000 0.842 126 L CB 1.069 43.118 42.059 -0.017 0.000 1.087 126 L HN 0.160 nan 8.230 nan 0.000 0.512 127 K N 0.768 121.153 120.400 -0.025 0.000 2.276 127 K HA -0.051 4.270 4.320 0.003 0.000 0.198 127 K C 1.478 178.053 176.600 -0.042 0.000 1.052 127 K CA 0.909 57.174 56.287 -0.036 0.000 0.984 127 K CB 0.463 32.951 32.500 -0.020 0.000 0.836 127 K HN 0.548 nan 8.250 nan 0.000 0.490 128 D N 0.762 121.148 120.400 -0.022 0.000 2.371 128 D HA -0.131 4.510 4.640 0.003 0.000 0.221 128 D C 0.426 176.717 176.300 -0.015 0.000 0.986 128 D CA 0.734 54.728 54.000 -0.010 0.000 0.899 128 D CB 0.177 40.978 40.800 0.002 0.000 0.902 128 D HN 0.148 nan 8.370 nan 0.000 0.530 129 K N -0.073 120.304 120.400 -0.038 0.000 2.537 129 K HA 0.393 4.714 4.320 0.003 0.000 0.206 129 K C 1.310 177.852 176.600 -0.097 0.000 1.041 129 K CA 0.093 56.355 56.287 -0.042 0.000 1.090 129 K CB 1.177 33.662 32.500 -0.024 0.000 0.833 129 K HN 0.037 nan 8.250 nan 0.000 0.493 130 A N 0.868 123.585 122.820 -0.171 0.000 2.019 130 A HA -0.161 4.160 4.320 0.003 0.000 0.219 130 A C 1.346 178.680 177.584 -0.417 0.000 1.164 130 A CA 1.235 53.087 52.037 -0.310 0.000 0.644 130 A CB -0.360 18.385 19.000 -0.426 0.000 0.805 130 A HN 0.306 nan 8.150 nan 0.000 0.449 131 H N -1.337 117.678 119.070 -0.091 0.000 2.652 131 H HA 0.490 5.047 4.556 0.001 0.000 0.274 131 H C 0.971 176.174 175.328 -0.210 0.000 1.021 131 H CA 0.243 56.206 56.048 -0.141 0.000 1.187 131 H CB -0.223 29.488 29.762 -0.085 0.000 1.505 131 H HN 0.518 nan 8.280 nan 0.000 0.530 132 A N 0.446 123.222 122.820 -0.073 0.000 2.272 132 A HA 0.416 4.738 4.320 0.003 0.000 0.275 132 A C -0.812 176.661 177.584 -0.185 0.000 1.096 132 A CA -0.256 51.744 52.037 -0.061 0.000 0.822 132 A CB 0.376 19.384 19.000 0.014 0.000 1.088 132 A HN 0.152 nan 8.150 nan 0.000 0.495 133 Y N -0.058 120.267 120.300 0.041 0.000 2.376 133 Y HA 0.363 4.916 4.550 0.006 0.000 0.325 133 Y C -1.458 174.461 175.900 0.032 0.000 1.199 133 Y CA -1.548 56.575 58.100 0.039 0.000 1.206 133 Y CB 1.085 39.572 38.460 0.044 0.000 1.229 133 Y HN 0.498 nan 8.280 nan 0.000 0.480 134 P HA -0.248 nan 4.420 nan 0.000 0.216 134 P C 1.090 178.446 177.300 0.094 0.000 1.154 134 P CA 2.278 65.444 63.100 0.109 0.000 0.865 134 P CB 0.142 31.910 31.700 0.112 0.000 0.789 135 D N -0.616 119.854 120.400 0.117 0.000 2.265 135 D HA -0.147 4.494 4.640 0.003 0.000 0.208 135 D C 1.455 177.794 176.300 0.064 0.000 0.977 135 D CA 1.718 55.764 54.000 0.077 0.000 0.871 135 D CB -0.577 40.264 40.800 0.069 0.000 0.925 135 D HN 0.298 nan 8.370 nan 0.000 0.485 136 S N -0.169 115.581 115.700 0.083 0.000 2.528 136 S HA 0.092 4.564 4.470 0.003 0.000 0.219 136 S C 1.172 175.797 174.600 0.041 0.000 0.985 136 S CA -0.499 57.739 58.200 0.064 0.000 0.914 136 S CB -0.332 62.918 63.200 0.083 0.000 0.776 136 S HN 0.181 nan 8.310 nan 0.000 0.526 137 L N 2.982 124.226 121.223 0.036 0.000 2.375 137 L HA 0.435 4.777 4.340 0.003 0.000 0.271 137 L C 0.781 177.656 176.870 0.008 0.000 1.107 137 L CA -0.704 54.147 54.840 0.018 0.000 0.806 137 L CB 1.174 43.241 42.059 0.013 0.000 1.146 137 L HN 0.267 nan 8.230 nan 0.000 0.447 138 S N 0.729 116.430 115.700 0.002 0.000 2.645 138 S HA 0.255 4.727 4.470 0.003 0.000 0.266 138 S C 1.223 175.815 174.600 -0.013 0.000 1.258 138 S CA -0.256 57.941 58.200 -0.005 0.000 0.990 138 S CB 1.384 64.581 63.200 -0.004 0.000 0.967 138 S HN 0.783 nan 8.310 nan 0.000 0.556 139 G N 0.870 109.657 108.800 -0.021 0.000 2.476 139 G HA2 -0.106 3.855 3.960 0.003 0.000 0.218 139 G HA3 -0.106 3.855 3.960 0.003 0.000 0.218 139 G C 1.377 176.261 174.900 -0.026 0.000 1.164 139 G CA 0.785 45.865 45.100 -0.032 0.000 0.768 139 G HN 1.033 nan 8.290 nan 0.000 0.560 140 G N 0.119 108.907 108.800 -0.020 0.000 2.446 140 G HA2 -0.200 3.762 3.960 0.003 0.000 0.217 140 G HA3 -0.200 3.762 3.960 0.003 0.000 0.217 140 G C 1.836 176.729 174.900 -0.012 0.000 1.168 140 G CA 1.206 46.295 45.100 -0.017 0.000 0.771 140 G HN 0.531 nan 8.290 nan 0.000 0.551 141 Q N 0.217 120.011 119.800 -0.009 0.000 2.050 141 Q HA 0.006 4.347 4.340 0.003 0.000 0.202 141 Q C 3.035 179.031 176.000 -0.007 0.000 0.980 141 Q CA 1.271 57.070 55.803 -0.006 0.000 0.840 141 Q CB -0.308 28.428 28.738 -0.004 0.000 0.898 141 Q HN 0.469 nan 8.270 nan 0.000 0.424 142 A N 0.844 123.658 122.820 -0.010 0.000 1.940 142 A HA -0.229 4.092 4.320 0.003 0.000 0.219 142 A C 2.073 179.650 177.584 -0.011 0.000 1.176 142 A CA 1.304 53.334 52.037 -0.012 0.000 0.631 142 A CB -0.345 18.642 19.000 -0.022 0.000 0.814 142 A HN 0.228 nan 8.150 nan 0.000 0.446 143 Q N -0.455 119.338 119.800 -0.011 0.000 2.123 143 Q HA -0.064 4.278 4.340 0.003 0.000 0.199 143 Q C 2.243 178.252 176.000 0.015 0.000 0.966 143 Q CA 1.185 56.989 55.803 0.001 0.000 0.845 143 Q CB -0.335 28.401 28.738 -0.003 0.000 0.907 143 Q HN 0.704 nan 8.270 nan 0.000 0.439 144 R N -0.282 120.223 120.500 0.008 0.000 2.073 144 R HA -0.071 4.270 4.340 0.003 0.000 0.234 144 R C 2.381 178.688 176.300 0.012 0.000 1.134 144 R CA 1.269 57.378 56.100 0.015 0.000 0.952 144 R CB -0.371 29.933 30.300 0.006 0.000 0.850 144 R HN 0.055 nan 8.270 nan 0.000 0.433 145 V N 1.235 121.149 119.914 0.001 0.000 2.332 145 V HA -0.276 3.845 4.120 0.003 0.000 0.248 145 V C 2.479 178.570 176.094 -0.004 0.000 1.055 145 V CA 1.952 64.249 62.300 -0.005 0.000 1.038 145 V CB -0.797 31.019 31.823 -0.010 0.000 0.651 145 V HN 0.423 nan 8.190 nan 0.000 0.450 146 A N -0.066 122.753 122.820 -0.001 0.000 1.948 146 A HA -0.221 4.101 4.320 0.003 0.000 0.220 146 A C 2.177 179.752 177.584 -0.014 0.000 1.177 146 A CA 2.179 54.212 52.037 -0.006 0.000 0.636 146 A CB -0.544 18.457 19.000 0.002 0.000 0.815 146 A HN 0.546 nan 8.150 nan 0.000 0.449 147 I N -0.535 120.043 120.570 0.013 0.000 2.202 147 I HA -0.230 3.941 4.170 0.003 0.000 0.242 147 I C 3.002 179.119 176.117 -0.000 0.000 1.091 147 I CA 0.950 62.263 61.300 0.023 0.000 1.368 147 I CB -0.457 37.602 38.000 0.099 0.000 1.058 147 I HN 0.343 nan 8.210 nan 0.000 0.410 148 A N 0.973 123.795 122.820 0.005 0.000 1.917 148 A HA -0.298 4.024 4.320 0.003 0.000 0.219 148 A C 2.414 179.985 177.584 -0.022 0.000 1.182 148 A CA 2.219 54.254 52.037 -0.005 0.000 0.633 148 A CB -0.782 18.215 19.000 -0.006 0.000 0.819 148 A HN 0.394 nan 8.150 nan 0.000 0.448 149 R N -0.513 119.973 120.500 -0.024 0.000 2.096 149 R HA -0.078 4.263 4.340 0.003 0.000 0.235 149 R C 2.126 178.397 176.300 -0.049 0.000 1.127 149 R CA 1.533 57.615 56.100 -0.029 0.000 0.968 149 R CB -0.361 29.930 30.300 -0.015 0.000 0.861 149 R HN 0.445 nan 8.270 nan 0.000 0.440 150 A N 0.367 123.148 122.820 -0.063 0.000 2.021 150 A HA 0.041 4.362 4.320 0.003 0.000 0.216 150 A C 2.053 179.585 177.584 -0.087 0.000 1.163 150 A CA 0.588 52.569 52.037 -0.093 0.000 0.676 150 A CB -0.195 18.714 19.000 -0.151 0.000 0.818 150 A HN 0.317 nan 8.150 nan 0.000 0.453 151 L N -0.744 120.442 121.223 -0.061 0.000 2.109 151 L HA -0.106 4.236 4.340 0.003 0.000 0.207 151 L C 2.993 179.828 176.870 -0.059 0.000 1.086 151 L CA 0.812 55.627 54.840 -0.042 0.000 0.760 151 L CB -0.606 41.448 42.059 -0.008 0.000 0.910 151 L HN 0.393 nan 8.230 nan 0.000 0.437 152 A N -0.109 122.665 122.820 -0.077 0.000 1.997 152 A HA -0.241 4.081 4.320 0.003 0.000 0.221 152 A C 2.210 179.656 177.584 -0.230 0.000 1.172 152 A CA 1.659 53.619 52.037 -0.128 0.000 0.645 152 A CB -0.410 18.512 19.000 -0.130 0.000 0.813 152 A HN 0.325 nan 8.150 nan 0.000 0.454 153 M N -0.951 118.537 119.600 -0.187 0.000 2.659 153 M HA 0.039 4.521 4.480 0.003 0.000 0.243 153 M C 0.034 176.249 176.300 -0.143 0.000 1.111 153 M CA 0.471 55.645 55.300 -0.210 0.000 1.070 153 M CB -1.249 31.262 32.600 -0.148 0.000 1.525 153 M HN 0.546 nan 8.290 nan 0.000 0.517 154 E N 0.945 121.091 120.200 -0.089 0.000 2.240 154 E HA -0.153 4.199 4.350 0.003 0.000 0.194 154 E C -2.224 174.362 176.600 -0.022 0.000 1.385 154 E CA -0.175 56.210 56.400 -0.024 0.000 0.686 154 E CB -1.164 28.549 29.700 0.023 0.000 1.125 154 E HN 0.357 nan 8.360 nan 0.000 0.359 155 P HA 0.053 nan 4.420 nan 0.000 0.281 155 P C -0.017 177.275 177.300 -0.014 0.000 1.249 155 P CA -0.226 62.853 63.100 -0.034 0.000 0.810 155 P CB 1.353 33.016 31.700 -0.060 0.000 1.008 156 K N 1.157 121.550 120.400 -0.012 0.000 2.379 156 K HA 0.214 4.535 4.320 0.003 0.000 0.194 156 K C 0.320 176.919 176.600 -0.001 0.000 1.031 156 K CA 0.309 56.597 56.287 0.001 0.000 1.037 156 K CB 0.128 32.630 32.500 0.004 0.000 0.824 156 K HN 0.476 nan 8.250 nan 0.000 0.516 157 I N 1.388 121.947 120.570 -0.019 0.000 2.722 157 I HA 0.274 4.446 4.170 0.003 0.000 0.295 157 I C -0.997 175.085 176.117 -0.058 0.000 1.161 157 I CA -0.925 60.360 61.300 -0.024 0.000 1.032 157 I CB 2.163 40.141 38.000 -0.037 0.000 1.244 157 I HN -0.083 nan 8.210 nan 0.000 0.421 158 M N 6.598 126.175 119.600 -0.039 0.000 2.134 158 M HA 0.511 4.992 4.480 0.003 0.000 0.310 158 M C -0.999 175.202 176.300 -0.165 0.000 0.966 158 M CA -0.433 54.785 55.300 -0.137 0.000 0.922 158 M CB 1.705 34.297 32.600 -0.014 0.000 1.537 158 M HN 0.357 nan 8.290 nan 0.000 0.424 159 L N 3.902 124.909 121.223 -0.360 0.000 2.295 159 L HA 0.604 4.946 4.340 0.003 0.000 0.285 159 L C -1.105 175.449 176.870 -0.527 0.000 1.035 159 L CA -0.418 54.243 54.840 -0.298 0.000 0.806 159 L CB 1.065 42.947 42.059 -0.295 0.000 1.214 159 L HN 0.487 nan 8.230 nan 0.000 0.426 160 F N 1.056 120.897 119.950 -0.181 0.000 2.493 160 F HA 0.293 4.822 4.527 0.002 0.000 0.329 160 F C -0.022 175.668 175.800 -0.183 0.000 1.126 160 F CA -0.671 57.209 58.000 -0.199 0.000 0.937 160 F CB 1.844 40.742 39.000 -0.170 0.000 1.146 160 F HN 0.341 nan 8.300 nan 0.000 0.442 161 D N 4.214 124.582 120.400 -0.054 0.000 2.462 161 D HA 0.157 4.798 4.640 0.003 0.000 0.249 161 D C -0.298 176.011 176.300 0.015 0.000 1.117 161 D CA -0.076 53.908 54.000 -0.028 0.000 0.900 161 D CB 0.318 41.089 40.800 -0.048 0.000 1.039 161 D HN 0.663 nan 8.370 nan 0.000 0.516 162 E N 2.282 122.478 120.200 -0.008 0.000 2.210 162 E HA -0.173 4.179 4.350 0.003 0.000 0.201 162 E C -1.651 174.946 176.600 -0.005 0.000 1.339 162 E CA 0.063 56.449 56.400 -0.024 0.000 0.699 162 E CB -0.482 29.219 29.700 0.002 0.000 1.126 162 E HN 0.517 nan 8.360 nan 0.000 0.355 163 P HA -0.169 nan 4.420 nan 0.000 0.228 163 P C 1.048 178.328 177.300 -0.034 0.000 1.151 163 P CA 1.676 64.783 63.100 0.011 0.000 0.770 163 P CB 0.153 31.899 31.700 0.077 0.000 0.786 164 T N -6.705 107.813 114.554 -0.061 0.000 3.004 164 T HA 0.203 4.555 4.350 0.003 0.000 0.266 164 T C 1.753 176.435 174.700 -0.030 0.000 0.986 164 T CA 0.078 62.144 62.100 -0.056 0.000 0.902 164 T CB -0.734 68.083 68.868 -0.085 0.000 1.118 164 T HN -0.164 nan 8.240 nan 0.000 0.522 165 S N 1.998 117.689 115.700 -0.014 0.000 2.392 165 S HA -0.026 4.446 4.470 0.003 0.000 0.232 165 S C 2.042 176.647 174.600 0.008 0.000 1.041 165 S CA 1.452 59.660 58.200 0.014 0.000 1.026 165 S CB -0.491 62.731 63.200 0.037 0.000 0.845 165 S HN 0.832 nan 8.310 nan 0.000 0.465 166 A N 0.074 122.888 122.820 -0.010 0.000 2.379 166 A HA 0.459 4.781 4.320 0.003 0.000 0.236 166 A C 0.403 177.969 177.584 -0.030 0.000 1.272 166 A CA -0.226 51.797 52.037 -0.022 0.000 0.886 166 A CB -0.010 18.962 19.000 -0.047 0.000 0.962 166 A HN 0.357 nan 8.150 nan 0.000 0.504 167 L N 0.393 121.600 121.223 -0.026 0.000 2.343 167 L HA 0.340 4.681 4.340 0.003 0.000 0.275 167 L C -0.597 176.261 176.870 -0.020 0.000 1.056 167 L CA -1.094 53.730 54.840 -0.027 0.000 0.804 167 L CB 0.817 42.858 42.059 -0.030 0.000 1.203 167 L HN 0.070 nan 8.230 nan 0.000 0.440 168 D N 2.373 122.762 120.400 -0.018 0.000 2.399 168 D HA 0.071 4.712 4.640 0.003 0.000 0.241 168 D C -1.469 174.823 176.300 -0.014 0.000 1.133 168 D CA -1.349 52.643 54.000 -0.014 0.000 0.890 168 D CB 0.851 41.643 40.800 -0.012 0.000 1.201 168 D HN 0.251 nan 8.370 nan 0.000 0.432 169 P HA -0.182 nan 4.420 nan 0.000 0.217 169 P C 0.668 177.960 177.300 -0.013 0.000 1.151 169 P CA 1.346 64.438 63.100 -0.013 0.000 0.849 169 P CB 0.282 31.975 31.700 -0.011 0.000 0.787 170 E N -1.262 118.931 120.200 -0.011 0.000 2.204 170 E HA -0.101 4.251 4.350 0.003 0.000 0.195 170 E C 1.704 178.297 176.600 -0.011 0.000 0.990 170 E CA 1.155 57.549 56.400 -0.010 0.000 0.821 170 E CB -0.838 28.857 29.700 -0.008 0.000 0.750 170 E HN 0.401 nan 8.360 nan 0.000 0.477 171 M N -0.598 118.994 119.600 -0.014 0.000 2.428 171 M HA 0.126 4.608 4.480 0.003 0.000 0.239 171 M C 1.459 177.746 176.300 -0.022 0.000 1.121 171 M CA 0.126 55.416 55.300 -0.017 0.000 1.019 171 M CB 0.533 33.123 32.600 -0.017 0.000 1.485 171 M HN -0.061 nan 8.290 nan 0.000 0.484 172 V N 1.171 121.070 119.914 -0.024 0.000 2.270 172 V HA -0.130 3.991 4.120 0.003 0.000 0.245 172 V C 2.681 178.756 176.094 -0.032 0.000 1.043 172 V CA 2.399 64.678 62.300 -0.034 0.000 1.014 172 V CB -1.421 30.383 31.823 -0.031 0.000 0.645 172 V HN 0.601 nan 8.190 nan 0.000 0.447 173 G N 1.108 109.897 108.800 -0.019 0.000 2.599 173 G HA2 -0.374 3.588 3.960 0.003 0.000 0.219 173 G HA3 -0.374 3.588 3.960 0.003 0.000 0.219 173 G C 1.384 176.279 174.900 -0.009 0.000 1.193 173 G CA 1.353 46.448 45.100 -0.009 0.000 0.778 173 G HN 0.734 nan 8.290 nan 0.000 0.589 174 E N 0.117 120.311 120.200 -0.011 0.000 2.209 174 E HA -0.097 4.255 4.350 0.003 0.000 0.196 174 E C 2.322 178.913 176.600 -0.014 0.000 0.993 174 E CA 1.416 57.812 56.400 -0.008 0.000 0.819 174 E CB -0.311 29.384 29.700 -0.007 0.000 0.745 174 E HN 0.373 nan 8.360 nan 0.000 0.477 175 V N 1.389 121.285 119.914 -0.030 0.000 2.500 175 V HA -0.139 3.983 4.120 0.003 0.000 0.243 175 V C 2.441 178.482 176.094 -0.088 0.000 1.039 175 V CA 0.964 63.234 62.300 -0.050 0.000 1.053 175 V CB -0.382 31.405 31.823 -0.059 0.000 0.695 175 V HN 0.233 nan 8.190 nan 0.000 0.463 176 L N 0.176 121.344 121.223 -0.092 0.000 2.042 176 L HA -0.194 4.147 4.340 0.003 0.000 0.210 176 L C 2.664 179.549 176.870 0.025 0.000 1.076 176 L CA 1.744 56.527 54.840 -0.094 0.000 0.749 176 L CB -0.806 41.259 42.059 0.010 0.000 0.893 176 L HN 0.317 nan 8.230 nan 0.000 0.432 177 S N -0.236 115.480 115.700 0.028 0.000 2.365 177 S HA -0.186 4.285 4.470 0.003 0.000 0.225 177 S C 2.017 176.637 174.600 0.033 0.000 1.039 177 S CA 1.609 59.832 58.200 0.038 0.000 1.033 177 S CB -0.476 62.736 63.200 0.020 0.000 0.887 177 S HN 0.220 nan 8.310 nan 0.000 0.447 178 V N 1.948 121.870 119.914 0.013 0.000 2.490 178 V HA -0.183 3.939 4.120 0.003 0.000 0.250 178 V C 2.133 178.242 176.094 0.025 0.000 1.061 178 V CA 1.662 63.975 62.300 0.022 0.000 1.064 178 V CB -0.780 31.057 31.823 0.023 0.000 0.670 178 V HN 0.487 nan 8.190 nan 0.000 0.461 179 M N -0.761 118.824 119.600 -0.025 0.000 2.254 179 M HA -0.111 4.371 4.480 0.003 0.000 0.265 179 M C 2.273 178.646 176.300 0.121 0.000 1.066 179 M CA 1.474 56.728 55.300 -0.078 0.000 1.123 179 M CB -0.337 32.008 32.600 -0.425 0.000 1.388 179 M HN 0.116 nan 8.290 nan 0.000 0.425 180 K N 0.535 121.038 120.400 0.172 0.000 2.057 180 K HA -0.125 4.197 4.320 0.003 0.000 0.206 180 K C 2.002 178.630 176.600 0.047 0.000 1.050 180 K CA 1.422 57.772 56.287 0.105 0.000 0.935 180 K CB -0.030 32.510 32.500 0.066 0.000 0.715 180 K HN 0.347 nan 8.250 nan 0.000 0.439 181 Q N -0.097 119.730 119.800 0.046 0.000 2.050 181 Q HA -0.184 4.157 4.340 0.003 0.000 0.202 181 Q C 2.039 178.065 176.000 0.045 0.000 0.980 181 Q CA 1.348 57.172 55.803 0.036 0.000 0.840 181 Q CB -0.265 28.493 28.738 0.035 0.000 0.898 181 Q HN 0.180 nan 8.270 nan 0.000 0.424 182 L N 0.842 122.103 121.223 0.064 0.000 2.079 182 L HA -0.183 4.159 4.340 0.003 0.000 0.210 182 L C 2.159 179.074 176.870 0.075 0.000 1.081 182 L CA 2.015 56.904 54.840 0.082 0.000 0.752 182 L CB -0.707 41.431 42.059 0.130 0.000 0.896 182 L HN 0.160 nan 8.230 nan 0.000 0.433 183 A N -0.661 122.198 122.820 0.066 0.000 1.872 183 A HA -0.166 4.156 4.320 0.003 0.000 0.214 183 A C 2.005 179.602 177.584 0.021 0.000 1.187 183 A CA 1.563 53.627 52.037 0.045 0.000 0.614 183 A CB -0.666 18.343 19.000 0.016 0.000 0.826 183 A HN 0.589 nan 8.150 nan 0.000 0.442 184 N N 0.487 119.195 118.700 0.012 0.000 2.289 184 N HA -0.127 4.614 4.740 0.003 0.000 0.184 184 N C 0.942 176.461 175.510 0.015 0.000 1.016 184 N CA 1.157 54.210 53.050 0.005 0.000 0.872 184 N CB -0.378 38.110 38.487 0.002 0.000 0.973 184 N HN 0.654 nan 8.380 nan 0.000 0.433 185 E N 0.230 120.445 120.200 0.025 0.000 2.416 185 E HA 0.134 4.485 4.350 0.003 0.000 0.189 185 E C 0.344 176.961 176.600 0.030 0.000 1.091 185 E CA -0.209 56.207 56.400 0.028 0.000 0.889 185 E CB -0.255 29.466 29.700 0.034 0.000 1.015 185 E HN 0.326 nan 8.360 nan 0.000 0.479 186 G N 2.350 111.166 108.800 0.028 0.000 2.295 186 G HA2 -0.311 3.651 3.960 0.003 0.000 0.287 186 G HA3 -0.311 3.651 3.960 0.003 0.000 0.287 186 G C -0.062 174.860 174.900 0.037 0.000 1.055 186 G CA 0.477 45.593 45.100 0.028 0.000 0.922 186 G HN 0.182 nan 8.290 nan 0.000 0.503 187 M N 1.569 121.199 119.600 0.049 0.000 2.144 187 M HA 0.580 5.062 4.480 0.003 0.000 0.356 187 M C 0.724 177.064 176.300 0.067 0.000 1.217 187 M CA -0.350 54.986 55.300 0.061 0.000 1.087 187 M CB 0.777 33.427 32.600 0.085 0.000 1.609 187 M HN 0.108 nan 8.290 nan 0.000 0.467 188 T N 7.683 122.269 114.554 0.055 0.000 2.817 188 T HA 0.381 4.733 4.350 0.003 0.000 0.295 188 T C -0.188 174.558 174.700 0.077 0.000 0.958 188 T CA 0.310 62.443 62.100 0.054 0.000 1.157 188 T CB -0.383 68.507 68.868 0.036 0.000 0.898 188 T HN 0.683 nan 8.240 nan 0.000 0.536 189 M N 2.984 122.644 119.600 0.100 0.000 2.457 189 M HA 0.547 5.028 4.480 0.003 0.000 0.300 189 M C -1.111 175.274 176.300 0.141 0.000 1.141 189 M CA -0.998 54.394 55.300 0.154 0.000 0.901 189 M CB 2.679 35.408 32.600 0.215 0.000 1.687 189 M HN 0.202 nan 8.290 nan 0.000 0.449 190 V N 2.990 122.996 119.914 0.154 0.000 2.483 190 V HA 0.586 4.707 4.120 0.003 0.000 0.297 190 V C -0.919 175.281 176.094 0.177 0.000 1.027 190 V CA -0.729 61.648 62.300 0.128 0.000 0.855 190 V CB 1.981 33.836 31.823 0.054 0.000 0.995 190 V HN 0.645 nan 8.190 nan 0.000 0.424 191 V N 5.423 125.435 119.914 0.163 0.000 2.409 191 V HA 0.377 4.498 4.120 0.003 0.000 0.290 191 V C -0.175 175.964 176.094 0.075 0.000 1.017 191 V CA -0.674 61.703 62.300 0.129 0.000 0.841 191 V CB 1.938 33.806 31.823 0.074 0.000 1.003 191 V HN 0.584 nan 8.190 nan 0.000 0.426 192 V N 4.485 124.422 119.914 0.039 0.000 2.389 192 V HA 0.597 4.718 4.120 0.003 0.000 0.264 192 V C 0.373 176.411 176.094 -0.093 0.000 1.049 192 V CA 0.430 62.721 62.300 -0.015 0.000 0.932 192 V CB 1.132 32.947 31.823 -0.013 0.000 1.011 192 V HN 0.989 nan 8.190 nan 0.000 0.475 193 T N 3.420 117.896 114.554 -0.130 0.000 3.012 193 T HA 0.338 4.690 4.350 0.003 0.000 0.330 193 T C -0.162 174.463 174.700 -0.124 0.000 1.321 193 T CA -0.560 61.441 62.100 -0.165 0.000 1.067 193 T CB 1.072 69.867 68.868 -0.121 0.000 1.235 193 T HN 0.667 nan 8.240 nan 0.000 0.479 194 H N 2.343 121.482 119.070 0.114 0.000 2.519 194 H HA 0.298 4.856 4.556 0.002 0.000 0.289 194 H C 0.116 175.473 175.328 0.048 0.000 1.040 194 H CA -0.134 55.994 56.048 0.134 0.000 1.165 194 H CB 0.578 30.419 29.762 0.133 0.000 1.462 194 H HN 0.480 nan 8.280 nan 0.000 0.555 195 E N 1.920 122.182 120.200 0.103 0.000 1.856 195 E HA 0.043 4.395 4.350 0.003 0.000 0.263 195 E C 1.179 177.815 176.600 0.060 0.000 1.137 195 E CA -0.251 56.179 56.400 0.050 0.000 1.007 195 E CB 0.509 30.218 29.700 0.016 0.000 1.117 195 E HN 0.230 nan 8.360 nan 0.000 0.438 196 M N 0.238 119.803 119.600 -0.058 0.000 2.143 196 M HA -0.156 4.325 4.480 0.003 0.000 0.258 196 M C 1.926 178.120 176.300 -0.177 0.000 1.071 196 M CA 1.490 56.630 55.300 -0.267 0.000 1.088 196 M CB -1.443 30.809 32.600 -0.581 0.000 1.360 196 M HN 0.418 nan 8.290 nan 0.000 0.404 197 G N -0.330 108.413 108.800 -0.095 0.000 2.459 197 G HA2 -0.270 3.692 3.960 0.003 0.000 0.217 197 G HA3 -0.270 3.692 3.960 0.003 0.000 0.217 197 G C 1.468 176.382 174.900 0.023 0.000 1.183 197 G CA 0.768 45.840 45.100 -0.046 0.000 0.776 197 G HN 0.437 nan 8.290 nan 0.000 0.552 198 F N 2.557 122.480 119.950 -0.046 0.000 2.120 198 F HA -0.101 4.429 4.527 0.005 0.000 0.300 198 F C 2.784 178.589 175.800 0.008 0.000 1.095 198 F CA 1.687 59.668 58.000 -0.032 0.000 1.249 198 F CB -0.309 38.659 39.000 -0.053 0.000 0.995 198 F HN 0.242 nan 8.300 nan 0.000 0.480 199 A N 0.879 123.780 122.820 0.135 0.000 1.858 199 A HA -0.207 4.115 4.320 0.003 0.000 0.216 199 A C 2.308 179.924 177.584 0.054 0.000 1.190 199 A CA 1.885 54.004 52.037 0.138 0.000 0.617 199 A CB -0.792 18.470 19.000 0.438 0.000 0.827 199 A HN 0.504 nan 8.150 nan 0.000 0.443 200 R N -0.271 120.296 120.500 0.113 0.000 2.120 200 R HA -0.125 4.217 4.340 0.003 0.000 0.234 200 R C 2.004 178.281 176.300 -0.039 0.000 1.123 200 R CA 1.518 57.668 56.100 0.083 0.000 0.975 200 R CB -0.323 30.017 30.300 0.067 0.000 0.866 200 R HN 0.679 nan 8.270 nan 0.000 0.446 201 E N -0.134 119.992 120.200 -0.123 0.000 2.112 201 E HA -0.075 4.276 4.350 0.003 0.000 0.190 201 E C 1.337 177.795 176.600 -0.236 0.000 0.979 201 E CA 0.980 57.279 56.400 -0.169 0.000 0.814 201 E CB 0.388 29.985 29.700 -0.172 0.000 0.762 201 E HN 0.048 nan 8.360 nan 0.000 0.460 202 V N -0.171 119.508 119.914 -0.391 0.000 3.392 202 V HA 0.258 4.379 4.120 0.003 0.000 0.294 202 V C 0.156 176.089 176.094 -0.269 0.000 1.561 202 V CA 0.131 62.219 62.300 -0.353 0.000 1.056 202 V CB 1.171 32.709 31.823 -0.475 0.000 0.882 202 V HN 0.154 nan 8.190 nan 0.000 0.440 203 G N 0.046 108.712 108.800 -0.224 0.000 2.355 203 G HA2 0.303 4.264 3.960 0.003 0.000 0.276 203 G HA3 0.303 4.264 3.960 0.003 0.000 0.276 203 G C 0.254 175.127 174.900 -0.045 0.000 1.198 203 G CA 0.025 45.070 45.100 -0.092 0.000 0.876 203 G HN 0.286 nan 8.290 nan 0.000 0.478 204 D N 1.508 121.894 120.400 -0.023 0.000 2.194 204 D HA 0.017 4.659 4.640 0.003 0.000 0.204 204 D C 1.087 177.381 176.300 -0.011 0.000 0.964 204 D CA 0.993 54.984 54.000 -0.014 0.000 0.846 204 D CB 0.547 41.346 40.800 -0.001 0.000 0.962 204 D HN 0.388 nan 8.370 nan 0.000 0.490 205 R N -0.663 119.834 120.500 -0.004 0.000 2.739 205 R HA 0.609 4.951 4.340 0.003 0.000 0.271 205 R C -1.362 174.929 176.300 -0.014 0.000 1.010 205 R CA -0.675 55.417 56.100 -0.014 0.000 0.897 205 R CB 2.913 33.215 30.300 0.003 0.000 1.236 205 R HN -0.243 nan 8.270 nan 0.000 0.466 206 V N 2.815 122.696 119.914 -0.054 0.000 2.638 206 V HA 0.474 4.596 4.120 0.003 0.000 0.306 206 V C -0.875 175.197 176.094 -0.037 0.000 1.052 206 V CA -0.760 61.504 62.300 -0.060 0.000 0.885 206 V CB 1.961 33.645 31.823 -0.233 0.000 0.999 206 V HN 0.466 nan 8.190 nan 0.000 0.424 207 L N 4.896 126.122 121.223 0.004 0.000 2.305 207 L HA 0.538 4.879 4.340 0.003 0.000 0.284 207 L C -0.925 175.963 176.870 0.029 0.000 1.013 207 L CA -0.407 54.430 54.840 -0.005 0.000 0.819 207 L CB 1.628 43.660 42.059 -0.045 0.000 1.227 207 L HN 0.597 nan 8.230 nan 0.000 0.417 208 F N 5.114 124.997 119.950 -0.113 0.000 2.371 208 F HA 0.494 5.023 4.527 0.003 0.000 0.363 208 F C -0.184 175.518 175.800 -0.162 0.000 1.122 208 F CA -0.605 57.309 58.000 -0.143 0.000 1.129 208 F CB 0.790 39.715 39.000 -0.125 0.000 1.173 208 F HN 0.376 nan 8.300 nan 0.000 0.489 209 M N 5.661 124.797 119.600 -0.773 0.000 2.300 209 M HA 0.274 4.755 4.480 0.003 0.000 0.348 209 M C -1.207 174.539 176.300 -0.923 0.000 1.151 209 M CA -0.389 54.507 55.300 -0.673 0.000 1.046 209 M CB 1.425 33.794 32.600 -0.385 0.000 1.647 209 M HN 0.483 nan 8.290 nan 0.000 0.451 210 D N 1.786 121.812 120.400 -0.623 0.000 2.763 210 D HA 0.291 4.933 4.640 0.003 0.000 0.235 210 D C 0.050 176.241 176.300 -0.182 0.000 1.334 210 D CA 0.196 53.933 54.000 -0.438 0.000 0.950 210 D CB 1.719 42.264 40.800 -0.424 0.000 1.433 210 D HN 0.889 nan 8.370 nan 0.000 0.580 211 G N 2.549 111.271 108.800 -0.130 0.000 2.386 211 G HA2 0.030 3.991 3.960 0.003 0.000 0.295 211 G HA3 0.030 3.991 3.960 0.003 0.000 0.295 211 G C 1.137 175.946 174.900 -0.152 0.000 0.979 211 G CA 1.105 46.156 45.100 -0.081 0.000 1.193 211 G HN 1.450 nan 8.290 nan 0.000 0.508 212 G N -1.714 106.958 108.800 -0.214 0.000 2.267 212 G HA2 -0.273 3.688 3.960 0.003 0.000 0.257 212 G HA3 -0.273 3.688 3.960 0.003 0.000 0.257 212 G C 0.359 174.973 174.900 -0.477 0.000 0.998 212 G CA 1.059 45.944 45.100 -0.358 0.000 0.620 212 G HN 1.384 nan 8.290 nan 0.000 0.529 213 Y N -0.382 119.813 120.300 -0.175 0.000 2.549 213 Y HA 0.713 5.265 4.550 0.003 0.000 0.339 213 Y C 0.798 176.548 175.900 -0.249 0.000 1.053 213 Y CA -1.363 56.623 58.100 -0.189 0.000 1.105 213 Y CB 1.251 39.622 38.460 -0.149 0.000 1.258 213 Y HN 0.047 nan 8.280 nan 0.000 0.478 214 I N 3.561 124.111 120.570 -0.033 0.000 2.282 214 I HA 0.046 4.218 4.170 0.003 0.000 0.290 214 I C 0.458 176.526 176.117 -0.082 0.000 1.090 214 I CA -0.081 61.141 61.300 -0.130 0.000 1.231 214 I CB 0.427 38.344 38.000 -0.137 0.000 1.434 214 I HN 0.676 nan 8.210 nan 0.000 0.487 215 I N 3.656 124.156 120.570 -0.117 0.000 2.226 215 I HA -0.084 4.088 4.170 0.003 0.000 0.245 215 I C 1.113 177.230 176.117 -0.002 0.000 1.100 215 I CA 1.511 62.752 61.300 -0.097 0.000 1.374 215 I CB -0.527 37.397 38.000 -0.127 0.000 1.057 215 I HN 0.628 nan 8.210 nan 0.000 0.413 216 E N -0.106 120.163 120.200 0.115 0.000 2.413 216 E HA 0.428 4.779 4.350 0.003 0.000 0.277 216 E C -1.314 175.329 176.600 0.072 0.000 0.958 216 E CA -0.543 55.916 56.400 0.098 0.000 0.779 216 E CB 2.427 32.198 29.700 0.119 0.000 1.278 216 E HN 0.305 nan 8.360 nan 0.000 0.456 217 E N 0.928 121.140 120.200 0.021 0.000 2.416 217 E HA 0.774 5.126 4.350 0.003 0.000 0.280 217 E C -0.550 176.032 176.600 -0.031 0.000 1.055 217 E CA -0.993 55.400 56.400 -0.010 0.000 0.825 217 E CB 1.843 31.537 29.700 -0.010 0.000 1.312 217 E HN 0.729 nan 8.360 nan 0.000 0.452 218 G N 0.457 109.224 108.800 -0.055 0.000 2.341 218 G HA2 0.155 4.117 3.960 0.003 0.000 0.293 218 G HA3 0.155 4.117 3.960 0.003 0.000 0.293 218 G C -1.412 173.438 174.900 -0.082 0.000 1.298 218 G CA -1.076 43.991 45.100 -0.054 0.000 0.868 218 G HN 0.452 nan 8.290 nan 0.000 0.540 219 K N 0.870 121.233 120.400 -0.062 0.000 2.440 219 K HA 0.146 4.467 4.320 0.003 0.000 0.270 219 K C -1.527 175.004 176.600 -0.114 0.000 0.980 219 K CA -0.555 55.695 56.287 -0.062 0.000 0.953 219 K CB 0.963 33.444 32.500 -0.031 0.000 0.925 219 K HN 0.098 nan 8.250 nan 0.000 0.497 220 P HA -0.234 nan 4.420 nan 0.000 0.213 220 P C 0.908 178.196 177.300 -0.021 0.000 1.170 220 P CA 1.361 64.380 63.100 -0.133 0.000 0.902 220 P CB 0.176 31.932 31.700 0.093 0.000 0.789 221 E N -0.837 119.405 120.200 0.069 0.000 2.114 221 E HA -0.240 4.111 4.350 0.003 0.000 0.199 221 E C 1.612 178.249 176.600 0.062 0.000 1.008 221 E CA 1.507 57.965 56.400 0.098 0.000 0.810 221 E CB -0.324 29.409 29.700 0.056 0.000 0.739 221 E HN 0.240 nan 8.360 nan 0.000 0.456 222 D N 0.342 120.741 120.400 -0.002 0.000 2.075 222 D HA -0.167 4.475 4.640 0.003 0.000 0.196 222 D C 2.086 178.366 176.300 -0.032 0.000 0.985 222 D CA 0.662 54.655 54.000 -0.011 0.000 0.834 222 D CB -0.549 40.236 40.800 -0.026 0.000 0.987 222 D HN 0.173 nan 8.370 nan 0.000 0.452 223 L N -0.190 120.953 121.223 -0.134 0.000 2.127 223 L HA -0.203 4.138 4.340 0.003 0.000 0.211 223 L C 2.132 178.937 176.870 -0.109 0.000 1.089 223 L CA 1.218 55.946 54.840 -0.187 0.000 0.757 223 L CB -0.075 41.777 42.059 -0.345 0.000 0.899 223 L HN -0.116 nan 8.230 nan 0.000 0.434 224 F N -0.112 119.854 119.950 0.028 0.000 2.147 224 F HA -0.105 4.424 4.527 0.002 0.000 0.291 224 F C 2.419 178.245 175.800 0.044 0.000 1.093 224 F CA 0.888 58.904 58.000 0.026 0.000 1.263 224 F CB -0.833 38.169 39.000 0.004 0.000 1.036 224 F HN 0.104 nan 8.300 nan 0.000 0.481 225 D N 0.233 120.773 120.400 0.232 0.000 2.149 225 D HA -0.060 4.582 4.640 0.003 0.000 0.201 225 D C 0.731 177.105 176.300 0.123 0.000 0.972 225 D CA 0.946 55.042 54.000 0.160 0.000 0.835 225 D CB -0.087 40.782 40.800 0.114 0.000 0.966 225 D HN 0.307 nan 8.370 nan 0.000 0.476 226 R N 1.058 121.611 120.500 0.088 0.000 2.639 226 R HA 0.330 4.672 4.340 0.003 0.000 0.273 226 R C -2.978 173.345 176.300 0.039 0.000 1.732 226 R CA -1.456 54.679 56.100 0.059 0.000 1.586 226 R CB 1.044 31.367 30.300 0.039 0.000 1.263 226 R HN -0.082 nan 8.270 nan 0.000 0.615 227 P HA 0.078 nan 4.420 nan 0.000 0.276 227 P C -0.022 177.289 177.300 0.019 0.000 1.243 227 P CA -0.137 62.974 63.100 0.018 0.000 0.768 227 P CB 1.484 33.195 31.700 0.018 0.000 0.856 228 Q N 1.080 120.895 119.800 0.024 0.000 2.269 228 Q HA -0.061 4.281 4.340 0.003 0.000 0.201 228 Q C 0.573 176.597 176.000 0.039 0.000 0.946 228 Q CA 1.132 56.952 55.803 0.028 0.000 0.877 228 Q CB -0.213 28.544 28.738 0.033 0.000 0.963 228 Q HN 0.688 nan 8.270 nan 0.000 0.472 229 H N 0.177 119.236 119.070 -0.018 0.000 2.467 229 H HA 0.078 4.636 4.556 0.003 0.000 0.331 229 H C 0.775 176.097 175.328 -0.010 0.000 1.120 229 H CA -0.195 55.853 56.048 -0.001 0.000 1.270 229 H CB 1.475 31.256 29.762 0.033 0.000 1.466 229 H HN -0.178 nan 8.280 nan 0.000 0.504 230 E N 2.720 122.829 120.200 -0.151 0.000 2.097 230 E HA -0.182 4.170 4.350 0.003 0.000 0.196 230 E C 1.746 178.452 176.600 0.177 0.000 1.000 230 E CA 1.534 57.933 56.400 -0.002 0.000 0.804 230 E CB 0.159 29.812 29.700 -0.078 0.000 0.740 230 E HN 0.618 nan 8.360 nan 0.000 0.454 231 R N -0.763 120.026 120.500 0.483 0.000 2.075 231 R HA -0.070 4.272 4.340 0.003 0.000 0.232 231 R C 2.390 178.733 176.300 0.071 0.000 1.126 231 R CA 1.724 58.040 56.100 0.360 0.000 0.963 231 R CB -0.552 30.015 30.300 0.444 0.000 0.858 231 R HN 0.223 nan 8.270 nan 0.000 0.435 232 T N 1.229 115.640 114.554 -0.237 0.000 2.674 232 T HA -0.164 4.188 4.350 0.003 0.000 0.265 232 T C 1.763 176.310 174.700 -0.255 0.000 1.039 232 T CA 1.203 62.775 62.100 -0.879 0.000 1.150 232 T CB -0.118 68.404 68.868 -0.577 0.000 0.864 232 T HN 0.252 nan 8.240 nan 0.000 0.427 233 K N 1.020 121.384 120.400 -0.059 0.000 2.074 233 K HA -0.111 4.211 4.320 0.003 0.000 0.209 233 K C 2.484 179.120 176.600 0.059 0.000 1.048 233 K CA 1.371 57.673 56.287 0.026 0.000 0.926 233 K CB -0.314 32.200 32.500 0.024 0.000 0.713 233 K HN 0.319 nan 8.250 nan 0.000 0.444 234 A N 0.343 123.209 122.820 0.077 0.000 1.929 234 A HA -0.125 4.196 4.320 0.003 0.000 0.216 234 A C 1.949 179.621 177.584 0.147 0.000 1.176 234 A CA 1.052 53.152 52.037 0.104 0.000 0.628 234 A CB -0.646 18.431 19.000 0.129 0.000 0.816 234 A HN 0.492 nan 8.150 nan 0.000 0.444 235 F N 0.768 120.737 119.950 0.031 0.000 2.084 235 F HA -0.123 4.404 4.527 0.001 0.000 0.296 235 F C 1.903 177.747 175.800 0.072 0.000 1.111 235 F CA 1.736 59.787 58.000 0.084 0.000 1.224 235 F CB -0.220 38.889 39.000 0.181 0.000 0.991 235 F HN 0.127 nan 8.300 nan 0.000 0.471 236 L N 0.331 121.657 121.223 0.171 0.000 2.081 236 L HA -0.269 4.073 4.340 0.003 0.000 0.212 236 L C 2.757 179.742 176.870 0.191 0.000 1.080 236 L CA 1.536 56.460 54.840 0.140 0.000 0.754 236 L CB -1.211 41.006 42.059 0.264 0.000 0.893 236 L HN 0.376 nan 8.230 nan 0.000 0.433 237 S N 0.118 115.931 115.700 0.189 0.000 2.383 237 S HA -0.220 4.252 4.470 0.003 0.000 0.229 237 S C 1.818 176.475 174.600 0.094 0.000 1.030 237 S CA 1.086 59.390 58.200 0.174 0.000 1.002 237 S CB -0.342 62.864 63.200 0.009 0.000 0.829 237 S HN 0.444 nan 8.310 nan 0.000 0.467 238 K N 0.474 120.847 120.400 -0.046 0.000 2.486 238 K HA 0.196 4.518 4.320 0.003 0.000 0.194 238 K C 0.381 176.883 176.600 -0.163 0.000 1.033 238 K CA 0.509 56.730 56.287 -0.109 0.000 1.004 238 K CB 0.124 32.526 32.500 -0.164 0.000 0.798 238 K HN 0.276 nan 8.250 nan 0.000 0.495 239 V N 1.368 121.166 119.914 -0.192 0.000 2.988 239 V HA 0.158 4.280 4.120 0.003 0.000 0.356 239 V C -0.233 175.767 176.094 -0.158 0.000 1.380 239 V CA -0.379 61.787 62.300 -0.223 0.000 1.184 239 V CB -0.595 31.002 31.823 -0.377 0.000 1.204 239 V HN 0.086 nan 8.190 nan 0.000 0.530 240 F N 0.000 119.873 119.950 -0.128 0.000 2.286 240 F HA 0.000 4.529 4.527 0.003 0.000 0.279 240 F CA 0.000 57.945 58.000 -0.092 0.000 1.383 240 F CB 0.000 38.958 39.000 -0.071 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574