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 1w4b_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTS 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 0.000 176.201 176.300 -0.165 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.176 0.000 1.302 2 I N -0.847 119.595 120.570 -0.214 0.000 2.577 2 I HA 0.652 4.821 4.170 -0.002 0.000 0.300 2 I C -1.030 174.838 176.117 -0.415 0.000 0.990 2 I CA -0.456 60.741 61.300 -0.172 0.000 1.283 2 I CB 1.296 39.245 38.000 -0.085 0.000 1.411 2 I HN 0.545 nan 8.210 nan 0.000 0.515 3 H N 4.974 123.991 119.070 -0.089 0.000 2.637 3 H HA 0.581 5.135 4.556 -0.002 0.000 0.363 3 H C -0.967 174.079 175.328 -0.469 0.000 1.131 3 H CA -0.603 55.277 56.048 -0.280 0.000 1.183 3 H CB 2.525 32.107 29.762 -0.300 0.000 1.637 3 H HN 0.501 nan 8.280 nan 0.000 0.531 4 L N 2.654 123.626 121.223 -0.418 0.000 2.331 4 L HA 0.461 4.800 4.340 -0.002 0.000 0.275 4 L C -1.053 175.502 176.870 -0.526 0.000 1.022 4 L CA -0.788 53.848 54.840 -0.339 0.000 0.812 4 L CB 0.950 42.926 42.059 -0.138 0.000 1.257 4 L HN 0.473 nan 8.230 nan 0.000 0.435 5 Y N -0.570 119.794 120.300 0.106 0.000 2.571 5 Y HA 0.426 4.975 4.550 -0.001 0.000 0.341 5 Y C -0.676 175.273 175.900 0.081 0.000 1.076 5 Y CA -1.459 56.714 58.100 0.122 0.000 1.029 5 Y CB 1.722 40.300 38.460 0.197 0.000 1.308 5 Y HN 0.631 nan 8.280 nan 0.000 0.461 6 D N -0.287 120.276 120.400 0.272 0.000 2.553 6 D HA 0.617 5.256 4.640 -0.002 0.000 0.249 6 D C 0.799 177.209 176.300 0.184 0.000 1.062 6 D CA -0.478 53.619 54.000 0.162 0.000 1.085 6 D CB 0.915 41.780 40.800 0.107 0.000 1.350 6 D HN 0.595 nan 8.370 nan 0.000 0.575 7 A N 0.185 123.078 122.820 0.121 0.000 1.892 7 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 7 A C 1.836 179.517 177.584 0.162 0.000 1.188 7 A CA 1.971 54.087 52.037 0.132 0.000 0.631 7 A CB -0.860 18.187 19.000 0.078 0.000 0.822 7 A HN 0.589 nan 8.150 nan 0.000 0.447 8 K N 0.005 120.478 120.400 0.122 0.000 2.026 8 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 8 K C 2.448 179.116 176.600 0.113 0.000 1.048 8 K CA 1.767 58.113 56.287 0.098 0.000 0.929 8 K CB -0.287 32.257 32.500 0.073 0.000 0.713 8 K HN 0.681 nan 8.250 nan 0.000 0.439 9 S N 0.577 116.376 115.700 0.165 0.000 2.428 9 S HA -0.126 4.343 4.470 -0.002 0.000 0.230 9 S C 1.888 176.601 174.600 0.189 0.000 1.014 9 S CA 0.536 58.854 58.200 0.198 0.000 0.957 9 S CB -0.450 62.917 63.200 0.278 0.000 0.784 9 S HN 0.291 nan 8.310 nan 0.000 0.499 10 F N 3.029 122.999 119.950 0.033 0.000 2.146 10 F HA 0.194 4.720 4.527 -0.002 0.000 0.298 10 F C 2.504 178.233 175.800 -0.118 0.000 1.096 10 F CA 0.708 58.601 58.000 -0.179 0.000 1.275 10 F CB -0.893 38.009 39.000 -0.164 0.000 1.008 10 F HN 0.276 nan 8.300 nan 0.000 0.480 11 A N 0.245 123.036 122.820 -0.048 0.000 1.933 11 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 11 A C 2.265 179.753 177.584 -0.160 0.000 1.175 11 A CA 1.739 53.699 52.037 -0.127 0.000 0.628 11 A CB -0.648 18.349 19.000 -0.004 0.000 0.814 11 A HN 0.451 nan 8.150 nan 0.000 0.444 12 K N -0.926 119.420 120.400 -0.090 0.000 2.057 12 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 12 K C 1.945 178.480 176.600 -0.107 0.000 1.050 12 K CA 1.306 57.554 56.287 -0.065 0.000 0.935 12 K CB -0.385 32.112 32.500 -0.005 0.000 0.715 12 K HN 0.407 nan 8.250 nan 0.000 0.439 13 L N 1.671 122.790 121.223 -0.174 0.000 1.989 13 L HA -0.201 4.138 4.340 -0.002 0.000 0.211 13 L C 2.155 178.876 176.870 -0.249 0.000 1.071 13 L CA 1.747 56.462 54.840 -0.209 0.000 0.749 13 L CB -0.327 41.525 42.059 -0.345 0.000 0.890 13 L HN 0.047 nan 8.230 nan 0.000 0.431 14 R N -0.094 120.152 120.500 -0.424 0.000 2.081 14 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 14 R C 2.209 178.447 176.300 -0.103 0.000 1.131 14 R CA 1.389 57.300 56.100 -0.315 0.000 0.960 14 R CB -1.188 28.845 30.300 -0.446 0.000 0.856 14 R HN 0.587 nan 8.270 nan 0.000 0.436 15 A N 1.113 123.869 122.820 -0.106 0.000 1.877 15 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 15 A C 2.402 180.024 177.584 0.065 0.000 1.186 15 A CA 1.967 53.986 52.037 -0.029 0.000 0.620 15 A CB -0.632 18.335 19.000 -0.055 0.000 0.822 15 A HN 0.361 nan 8.150 nan 0.000 0.443 16 A N -0.827 122.010 122.820 0.028 0.000 1.933 16 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 16 A C 2.117 179.769 177.584 0.115 0.000 1.175 16 A CA 1.702 53.779 52.037 0.066 0.000 0.628 16 A CB -0.553 18.467 19.000 0.034 0.000 0.814 16 A HN 0.664 nan 8.150 nan 0.000 0.444 17 Q N -2.108 117.742 119.800 0.084 0.000 2.079 17 Q HA -0.178 4.161 4.340 -0.002 0.000 0.200 17 Q C 1.989 178.087 176.000 0.164 0.000 0.974 17 Q CA 1.718 57.578 55.803 0.096 0.000 0.840 17 Q CB -0.359 28.395 28.738 0.027 0.000 0.898 17 Q HN 0.822 nan 8.270 nan 0.000 0.430 18 Y N 0.917 121.261 120.300 0.074 0.000 2.145 18 Y HA -0.268 4.281 4.550 -0.002 0.000 0.286 18 Y C 2.250 178.295 175.900 0.242 0.000 1.145 18 Y CA 1.471 59.684 58.100 0.187 0.000 1.148 18 Y CB -0.313 38.219 38.460 0.121 0.000 0.981 18 Y HN 0.105 nan 8.280 nan 0.000 0.507 19 A N 0.324 123.356 122.820 0.353 0.000 1.933 19 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 19 A C 2.378 180.052 177.584 0.150 0.000 1.175 19 A CA 1.716 53.897 52.037 0.239 0.000 0.628 19 A CB -1.466 17.637 19.000 0.172 0.000 0.814 19 A HN 0.595 nan 8.150 nan 0.000 0.444 20 A N -1.736 121.181 122.820 0.161 0.000 2.024 20 A HA -0.025 4.294 4.320 -0.002 0.000 0.220 20 A C 1.944 179.570 177.584 0.070 0.000 1.164 20 A CA 1.727 53.865 52.037 0.168 0.000 0.643 20 A CB -0.505 18.628 19.000 0.221 0.000 0.806 20 A HN 0.739 nan 8.150 nan 0.000 0.451 21 F N -1.416 118.454 119.950 -0.134 0.000 2.419 21 F HA 0.134 4.660 4.527 -0.002 0.000 0.283 21 F C 2.373 177.998 175.800 -0.292 0.000 1.044 21 F CA 1.114 58.949 58.000 -0.274 0.000 1.376 21 F CB -0.072 38.643 39.000 -0.475 0.000 1.131 21 F HN 0.271 nan 8.300 nan 0.000 0.585 22 H N -0.851 118.103 119.070 -0.192 0.000 2.403 22 H HA 0.022 4.577 4.556 -0.002 0.000 0.298 22 H C 1.884 177.122 175.328 -0.150 0.000 1.059 22 H CA 2.047 57.953 56.048 -0.238 0.000 1.363 22 H CB -0.348 29.237 29.762 -0.296 0.000 1.410 22 H HN 0.381 nan 8.280 nan 0.000 0.528 23 T N -2.630 111.959 114.554 0.059 0.000 2.958 23 T HA 0.066 4.415 4.350 -0.002 0.000 0.256 23 T C 0.446 175.156 174.700 0.018 0.000 0.983 23 T CA -0.409 61.718 62.100 0.047 0.000 0.924 23 T CB 0.403 69.329 68.868 0.096 0.000 1.136 23 T HN -0.119 nan 8.240 nan 0.000 0.506 24 D N 2.666 123.076 120.400 0.017 0.000 2.400 24 D HA 0.525 5.164 4.640 -0.002 0.000 0.238 24 D C 0.333 176.633 176.300 0.000 0.000 1.157 24 D CA 0.100 54.116 54.000 0.028 0.000 0.889 24 D CB 0.876 41.720 40.800 0.073 0.000 1.199 24 D HN 0.551 nan 8.370 nan 0.000 0.436 25 A N 2.726 125.556 122.820 0.017 0.000 2.477 25 A HA 0.349 4.668 4.320 -0.002 0.000 0.246 25 A C -2.154 175.441 177.584 0.019 0.000 1.078 25 A CA -1.008 51.036 52.037 0.011 0.000 0.770 25 A CB -0.173 18.841 19.000 0.023 0.000 1.011 25 A HN 0.323 nan 8.150 nan 0.000 0.494 26 P HA 0.212 nan 4.420 nan 0.000 0.262 26 P C 1.061 178.391 177.300 0.049 0.000 1.182 26 P CA 1.923 65.024 63.100 0.002 0.000 0.761 26 P CB 0.583 32.279 31.700 -0.006 0.000 0.795 27 G N 2.668 111.515 108.800 0.079 0.000 2.179 27 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.260 27 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.260 27 G C 1.293 176.324 174.900 0.219 0.000 0.977 27 G CA 0.636 45.821 45.100 0.141 0.000 0.641 27 G HN 0.570 nan 8.290 nan 0.000 0.533 28 S N -1.278 114.529 115.700 0.180 0.000 2.402 28 S HA -0.096 4.373 4.470 -0.002 0.000 0.229 28 S C 1.864 176.607 174.600 0.238 0.000 1.021 28 S CA 1.417 59.718 58.200 0.168 0.000 0.974 28 S CB -0.454 62.809 63.200 0.105 0.000 0.800 28 S HN 0.750 nan 8.310 nan 0.000 0.484 29 W N 1.645 122.998 121.300 0.089 0.000 2.358 29 W HA -0.107 4.553 4.660 -0.000 0.000 0.303 29 W C 1.893 178.491 176.519 0.132 0.000 1.208 29 W CA 0.969 58.373 57.345 0.099 0.000 1.274 29 W CB -0.761 28.743 29.460 0.074 0.000 1.138 29 W HN 0.377 nan 8.180 nan 0.000 0.515 30 F N 2.309 122.453 119.950 0.324 0.000 2.095 30 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 30 F C 2.103 177.949 175.800 0.077 0.000 1.104 30 F CA 2.574 60.681 58.000 0.177 0.000 1.232 30 F CB -0.825 38.241 39.000 0.110 0.000 0.987 30 F HN -0.262 nan 8.300 nan 0.000 0.475 31 D N -1.026 119.438 120.400 0.106 0.000 2.123 31 D HA -0.240 4.399 4.640 -0.002 0.000 0.196 31 D C 2.325 178.550 176.300 -0.125 0.000 0.992 31 D CA 1.623 55.595 54.000 -0.047 0.000 0.833 31 D CB -0.792 40.049 40.800 0.067 0.000 0.954 31 D HN 0.504 nan 8.370 nan 0.000 0.455 32 H N 0.546 119.528 119.070 -0.146 0.000 2.293 32 H HA -0.123 4.432 4.556 -0.002 0.000 0.300 32 H C 1.928 177.090 175.328 -0.278 0.000 1.082 32 H CA 2.448 58.362 56.048 -0.223 0.000 1.308 32 H CB 0.136 29.711 29.762 -0.311 0.000 1.375 32 H HN 0.219 nan 8.280 nan 0.000 0.495 33 T N -1.860 112.448 114.554 -0.411 0.000 2.867 33 T HA -0.061 4.288 4.350 -0.002 0.000 0.268 33 T C 2.313 176.725 174.700 -0.481 0.000 1.057 33 T CA 1.241 63.055 62.100 -0.477 0.000 1.136 33 T CB -0.501 68.185 68.868 -0.302 0.000 0.874 33 T HN 0.165 nan 8.240 nan 0.000 0.466 34 S N 1.295 116.686 115.700 -0.515 0.000 2.382 34 S HA 0.063 4.532 4.470 -0.002 0.000 0.228 34 S C 2.353 176.751 174.600 -0.336 0.000 1.027 34 S CA 1.072 58.988 58.200 -0.474 0.000 0.991 34 S CB -0.998 61.878 63.200 -0.541 0.000 0.823 34 S HN 0.793 nan 8.310 nan 0.000 0.469 35 G N 1.068 109.662 108.800 -0.342 0.000 2.402 35 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.216 35 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.216 35 G C 1.439 176.166 174.900 -0.289 0.000 1.162 35 G CA 0.863 45.796 45.100 -0.279 0.000 0.777 35 G HN 0.424 nan 8.290 nan 0.000 0.539 36 V N 0.881 120.554 119.914 -0.402 0.000 2.343 36 V HA -0.118 4.001 4.120 -0.002 0.000 0.247 36 V C 2.905 178.869 176.094 -0.218 0.000 1.051 36 V CA 1.403 63.509 62.300 -0.324 0.000 1.036 36 V CB -0.384 31.201 31.823 -0.397 0.000 0.654 36 V HN 0.327 nan 8.190 nan 0.000 0.451 37 L N 0.370 121.454 121.223 -0.231 0.000 2.093 37 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 37 L C 2.671 179.477 176.870 -0.107 0.000 1.085 37 L CA 1.814 56.565 54.840 -0.149 0.000 0.755 37 L CB -0.648 41.319 42.059 -0.154 0.000 0.904 37 L HN 0.524 nan 8.230 nan 0.000 0.435 38 E N -0.487 119.637 120.200 -0.126 0.000 2.347 38 E HA -0.142 4.207 4.350 -0.002 0.000 0.196 38 E C 1.815 178.371 176.600 -0.074 0.000 1.008 38 E CA 1.172 57.517 56.400 -0.091 0.000 0.852 38 E CB -0.205 29.437 29.700 -0.096 0.000 0.783 38 E HN 0.478 nan 8.360 nan 0.000 0.505 39 S N 0.546 116.194 115.700 -0.086 0.000 2.631 39 S HA 0.117 4.586 4.470 -0.002 0.000 0.217 39 S C 0.713 175.285 174.600 -0.046 0.000 0.958 39 S CA -0.537 57.624 58.200 -0.066 0.000 0.920 39 S CB 0.111 63.263 63.200 -0.079 0.000 0.776 39 S HN 0.036 nan 8.310 nan 0.000 0.517 40 V N 2.825 122.713 119.914 -0.043 0.000 2.555 40 V HA 0.163 4.282 4.120 -0.002 0.000 0.286 40 V C 0.625 176.716 176.094 -0.006 0.000 1.044 40 V CA -0.451 61.837 62.300 -0.020 0.000 1.026 40 V CB 0.812 32.627 31.823 -0.014 0.000 0.981 40 V HN 0.526 nan 8.190 nan 0.000 0.480 41 E N 3.862 124.066 120.200 0.008 0.000 2.608 41 E HA -0.063 4.286 4.350 -0.002 0.000 0.259 41 E C -0.125 176.489 176.600 0.024 0.000 0.951 41 E CA 0.026 56.437 56.400 0.019 0.000 0.945 41 E CB 0.240 29.962 29.700 0.036 0.000 0.916 41 E HN 0.604 nan 8.360 nan 0.000 0.477 42 D N 2.065 122.476 120.400 0.019 0.000 2.525 42 D HA -0.027 4.612 4.640 -0.002 0.000 0.235 42 D C 1.183 177.507 176.300 0.039 0.000 1.137 42 D CA 1.375 55.388 54.000 0.021 0.000 0.868 42 D CB 0.936 41.746 40.800 0.016 0.000 1.180 42 D HN 0.806 nan 8.370 nan 0.000 0.465 43 G N 2.263 111.083 108.800 0.034 0.000 2.234 43 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.260 43 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.260 43 G C 0.583 175.506 174.900 0.037 0.000 0.987 43 G CA 0.480 45.610 45.100 0.051 0.000 0.625 43 G HN 0.584 nan 8.290 nan 0.000 0.532 44 T N 3.514 118.082 114.554 0.024 0.000 2.888 44 T HA 0.443 4.792 4.350 -0.002 0.000 0.301 44 T C -2.129 172.480 174.700 -0.151 0.000 1.001 44 T CA -0.208 61.869 62.100 -0.039 0.000 1.147 44 T CB 1.434 70.309 68.868 0.012 0.000 0.931 44 T HN 0.115 nan 8.240 nan 0.000 0.541 45 P HA 0.115 nan 4.420 nan 0.000 0.271 45 P C 0.708 177.938 177.300 -0.117 0.000 1.220 45 P CA -0.212 62.709 63.100 -0.299 0.000 0.768 45 P CB 0.574 31.975 31.700 -0.499 0.000 0.848 46 V N 1.692 121.594 119.914 -0.020 0.000 3.612 46 V HA 0.416 4.535 4.120 -0.002 0.000 0.268 46 V C 0.047 176.218 176.094 0.128 0.000 1.365 46 V CA 0.269 62.633 62.300 0.108 0.000 1.044 46 V CB 0.028 31.965 31.823 0.189 0.000 0.820 46 V HN 0.280 nan 8.190 nan 0.000 0.444 47 L N 1.237 122.445 121.223 -0.025 0.000 2.513 47 L HA 0.933 5.272 4.340 -0.002 0.000 0.261 47 L C -0.828 175.972 176.870 -0.117 0.000 0.945 47 L CA -0.296 54.417 54.840 -0.211 0.000 0.848 47 L CB 1.831 43.622 42.059 -0.447 0.000 1.334 47 L HN 0.282 nan 8.230 nan 0.000 0.407 48 A N 5.539 128.247 122.820 -0.186 0.000 2.356 48 A HA 0.853 5.172 4.320 -0.002 0.000 0.310 48 A C -1.424 176.097 177.584 -0.105 0.000 1.075 48 A CA -0.430 51.537 52.037 -0.116 0.000 0.746 48 A CB 1.178 20.086 19.000 -0.154 0.000 1.221 48 A HN 0.846 nan 8.150 nan 0.000 0.443 49 I N 1.563 122.117 120.570 -0.026 0.000 2.769 49 I HA 0.691 4.860 4.170 -0.002 0.000 0.298 49 I C 0.385 176.527 176.117 0.041 0.000 1.128 49 I CA -0.724 60.559 61.300 -0.028 0.000 1.031 49 I CB 2.082 40.037 38.000 -0.075 0.000 1.235 49 I HN 0.772 nan 8.210 nan 0.000 0.423 50 G N 5.704 114.546 108.800 0.070 0.000 2.403 50 G HA2 0.487 4.446 3.960 -0.002 0.000 0.259 50 G HA3 0.487 4.446 3.960 -0.002 0.000 0.259 50 G C -0.194 174.853 174.900 0.245 0.000 1.244 50 G CA -0.289 44.897 45.100 0.143 0.000 0.849 50 G HN 0.638 nan 8.290 nan 0.000 0.532 51 V N 0.773 120.849 119.914 0.269 0.000 3.411 51 V HA 0.497 4.616 4.120 -0.002 0.000 0.308 51 V C 1.531 177.830 176.094 0.341 0.000 1.093 51 V CA -0.229 62.298 62.300 0.379 0.000 1.022 51 V CB 1.252 33.266 31.823 0.319 0.000 1.209 51 V HN 0.821 nan 8.190 nan 0.000 0.446 52 E N 0.971 121.375 120.200 0.340 0.000 2.108 52 E HA -0.262 4.087 4.350 -0.002 0.000 0.203 52 E C 2.092 178.685 176.600 -0.011 0.000 1.022 52 E CA 2.578 58.979 56.400 0.002 0.000 0.823 52 E CB -0.265 29.482 29.700 0.078 0.000 0.744 52 E HN 1.021 nan 8.360 nan 0.000 0.456 53 S N -1.696 114.036 115.700 0.054 0.000 2.419 53 S HA -0.032 4.437 4.470 -0.002 0.000 0.233 53 S C 1.701 176.310 174.600 0.015 0.000 1.016 53 S CA 1.129 59.338 58.200 0.015 0.000 0.974 53 S CB 0.174 63.369 63.200 -0.007 0.000 0.786 53 S HN 0.594 nan 8.310 nan 0.000 0.492 54 G N 0.319 109.151 108.800 0.053 0.000 2.255 54 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.196 54 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.196 54 G C -0.321 174.624 174.900 0.074 0.000 0.998 54 G CA -0.003 45.134 45.100 0.060 0.000 0.656 54 G HN 0.504 nan 8.290 nan 0.000 0.490 55 D N 0.834 121.278 120.400 0.075 0.000 2.398 55 D HA 0.671 5.310 4.640 -0.002 0.000 0.247 55 D C 0.647 177.066 176.300 0.198 0.000 1.227 55 D CA 0.997 55.059 54.000 0.104 0.000 0.980 55 D CB 1.310 42.120 40.800 0.017 0.000 1.106 55 D HN 0.802 nan 8.370 nan 0.000 0.493 56 A N 0.345 123.300 122.820 0.226 0.000 2.401 56 A HA 0.676 4.995 4.320 -0.002 0.000 0.310 56 A C -0.289 177.356 177.584 0.103 0.000 1.075 56 A CA -0.762 51.365 52.037 0.150 0.000 0.746 56 A CB 0.774 19.816 19.000 0.070 0.000 1.277 56 A HN 0.521 nan 8.150 nan 0.000 0.425 57 I N -0.612 119.939 120.570 -0.032 0.000 2.707 57 I HA 0.870 5.038 4.170 -0.002 0.000 0.309 57 I C -0.872 175.075 176.117 -0.284 0.000 1.001 57 I CA -1.060 60.079 61.300 -0.269 0.000 1.129 57 I CB 1.831 39.609 38.000 -0.370 0.000 1.308 57 I HN 0.249 nan 8.210 nan 0.000 0.466 58 V N 3.639 123.276 119.914 -0.463 0.000 2.604 58 V HA 0.534 4.653 4.120 -0.002 0.000 0.305 58 V C -0.699 175.036 176.094 -0.599 0.000 1.043 58 V CA -0.358 61.715 62.300 -0.379 0.000 0.888 58 V CB 1.605 33.269 31.823 -0.265 0.000 0.995 58 V HN 0.577 nan 8.190 nan 0.000 0.429 59 F N 1.873 121.721 119.950 -0.170 0.000 2.579 59 F HA 0.659 5.185 4.527 -0.002 0.000 0.324 59 F C 0.214 175.944 175.800 -0.117 0.000 1.058 59 F CA -0.899 57.019 58.000 -0.137 0.000 0.944 59 F CB 1.514 40.435 39.000 -0.131 0.000 1.245 59 F HN 0.681 nan 8.300 nan 0.000 0.477 60 D N -0.172 120.291 120.400 0.104 0.000 2.478 60 D HA 0.198 4.837 4.640 -0.002 0.000 0.263 60 D C 0.705 177.051 176.300 0.076 0.000 1.153 60 D CA -0.759 53.267 54.000 0.043 0.000 1.038 60 D CB 0.550 41.354 40.800 0.007 0.000 1.120 60 D HN 0.618 nan 8.370 nan 0.000 0.564 61 K N -0.298 120.130 120.400 0.048 0.000 2.360 61 K HA -0.172 4.147 4.320 -0.002 0.000 0.201 61 K C 0.278 176.894 176.600 0.025 0.000 1.046 61 K CA 1.290 57.602 56.287 0.041 0.000 0.940 61 K CB -0.640 31.866 32.500 0.009 0.000 0.748 61 K HN 0.349 nan 8.250 nan 0.000 0.465 62 N N 0.494 119.211 118.700 0.029 0.000 2.235 62 N HA 0.223 4.962 4.740 -0.002 0.000 0.209 62 N C -0.429 175.101 175.510 0.034 0.000 1.122 62 N CA 0.393 53.453 53.050 0.018 0.000 0.845 62 N CB 1.042 39.537 38.487 0.014 0.000 1.004 62 N HN 0.360 nan 8.380 nan 0.000 0.499 63 A N 0.002 122.857 122.820 0.058 0.000 2.872 63 A HA -0.205 4.114 4.320 -0.002 0.000 0.273 63 A C -0.074 177.640 177.584 0.216 0.000 1.442 63 A CA 0.764 52.844 52.037 0.072 0.000 0.801 63 A CB -1.412 17.563 19.000 -0.042 0.000 1.031 63 A HN 0.268 nan 8.150 nan 0.000 0.582 64 Q N -0.206 119.708 119.800 0.190 0.000 2.256 64 Q HA 0.439 4.777 4.340 -0.002 0.000 0.257 64 Q C 0.434 176.475 176.000 0.068 0.000 0.936 64 Q CA -0.460 55.423 55.803 0.133 0.000 0.903 64 Q CB 1.209 29.975 28.738 0.046 0.000 1.263 64 Q HN 0.615 nan 8.270 nan 0.000 0.440 65 R N 1.688 122.136 120.500 -0.087 0.000 2.590 65 R HA 0.308 4.647 4.340 -0.002 0.000 0.274 65 R C -0.008 176.125 176.300 -0.280 0.000 1.061 65 R CA 0.056 55.900 56.100 -0.427 0.000 1.081 65 R CB 0.520 30.522 30.300 -0.498 0.000 0.984 65 R HN 0.500 nan 8.270 nan 0.000 0.448 66 I N 3.608 123.980 120.570 -0.330 0.000 2.377 66 I HA 0.071 4.240 4.170 -0.002 0.000 0.293 66 I C 1.222 177.216 176.117 -0.205 0.000 0.987 66 I CA -0.302 60.877 61.300 -0.201 0.000 1.185 66 I CB 1.878 39.765 38.000 -0.188 0.000 1.341 66 I HN 0.531 nan 8.210 nan 0.000 0.455 67 V N 2.566 122.405 119.914 -0.125 0.000 3.455 67 V HA 0.544 4.663 4.120 -0.002 0.000 0.250 67 V C 0.591 176.665 176.094 -0.033 0.000 1.230 67 V CA 0.224 62.458 62.300 -0.110 0.000 1.105 67 V CB 0.451 32.217 31.823 -0.095 0.000 0.850 67 V HN 0.652 nan 8.190 nan 0.000 0.461 68 A N -0.308 122.517 122.820 0.009 0.000 2.381 68 A HA 0.812 5.131 4.320 -0.002 0.000 0.299 68 A C -1.635 176.032 177.584 0.140 0.000 1.049 68 A CA -0.500 51.568 52.037 0.053 0.000 0.715 68 A CB 1.472 20.489 19.000 0.027 0.000 1.222 68 A HN 0.720 nan 8.150 nan 0.000 0.428 69 Y N 2.001 122.285 120.300 -0.025 0.000 2.287 69 Y HA 0.398 4.947 4.550 -0.002 0.000 0.321 69 Y C -0.283 175.611 175.900 -0.011 0.000 1.173 69 Y CA -0.447 57.641 58.100 -0.021 0.000 1.124 69 Y CB 1.271 39.714 38.460 -0.028 0.000 1.201 69 Y HN 0.770 nan 8.280 nan 0.000 0.421 70 K N 4.851 125.046 120.400 -0.343 0.000 2.448 70 K HA 0.010 4.329 4.320 -0.002 0.000 0.278 70 K C 0.160 176.580 176.600 -0.300 0.000 1.009 70 K CA -0.053 56.080 56.287 -0.256 0.000 0.995 70 K CB 0.557 32.920 32.500 -0.228 0.000 0.917 70 K HN 0.864 nan 8.250 nan 0.000 0.481 71 E N 3.661 123.803 120.200 -0.096 0.000 2.708 71 E HA -0.185 4.164 4.350 -0.002 0.000 0.260 71 E C -1.066 175.504 176.600 -0.050 0.000 0.937 71 E CA 0.937 57.325 56.400 -0.019 0.000 0.953 71 E CB 0.473 30.176 29.700 0.004 0.000 0.915 71 E HN 0.424 nan 8.360 nan 0.000 0.487 72 K N 2.718 123.144 120.400 0.044 0.000 2.513 72 K HA 0.306 4.625 4.320 -0.002 0.000 0.251 72 K C -1.560 175.096 176.600 0.094 0.000 0.939 72 K CA -0.633 55.685 56.287 0.052 0.000 0.793 72 K CB 1.749 34.296 32.500 0.079 0.000 1.241 72 K HN 0.424 nan 8.250 nan 0.000 0.431 73 S N 1.393 117.130 115.700 0.062 0.000 2.638 73 S HA 0.673 5.142 4.470 -0.002 0.000 0.298 73 S C -1.178 173.458 174.600 0.060 0.000 1.111 73 S CA -0.718 57.520 58.200 0.063 0.000 1.027 73 S CB 1.837 65.063 63.200 0.044 0.000 1.064 73 S HN 0.349 nan 8.310 nan 0.000 0.525 74 V N 2.224 122.174 119.914 0.061 0.000 2.733 74 V HA 0.428 4.547 4.120 -0.002 0.000 0.306 74 V C -0.730 175.390 176.094 0.043 0.000 1.084 74 V CA -0.879 61.454 62.300 0.054 0.000 0.905 74 V CB 2.144 34.007 31.823 0.066 0.000 1.010 74 V HN 0.698 nan 8.190 nan 0.000 0.424 75 K N 3.365 123.783 120.400 0.031 0.000 2.227 75 K HA 0.788 5.107 4.320 -0.002 0.000 0.280 75 K C 0.003 176.614 176.600 0.018 0.000 1.041 75 K CA 0.128 56.428 56.287 0.021 0.000 0.905 75 K CB 1.303 33.812 32.500 0.015 0.000 1.068 75 K HN 0.907 nan 8.250 nan 0.000 0.470 76 A N 2.803 125.630 122.820 0.011 0.000 2.252 76 A HA 0.246 4.565 4.320 -0.002 0.000 0.305 76 A C 1.020 178.599 177.584 -0.009 0.000 1.097 76 A CA -0.208 51.831 52.037 0.004 0.000 0.849 76 A CB 0.446 19.443 19.000 -0.005 0.000 1.142 76 A HN 0.977 nan 8.150 nan 0.000 0.499 77 E N -0.456 119.735 120.200 -0.014 0.000 2.153 77 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 77 E C 0.923 177.499 176.600 -0.040 0.000 0.988 77 E CA 1.672 58.060 56.400 -0.020 0.000 0.811 77 E CB -0.084 29.607 29.700 -0.015 0.000 0.746 77 E HN 0.732 nan 8.360 nan 0.000 0.466 78 D N -0.786 119.576 120.400 -0.064 0.000 2.263 78 D HA -0.116 4.523 4.640 -0.002 0.000 0.208 78 D C 1.358 177.627 176.300 -0.052 0.000 0.971 78 D CA 1.783 55.732 54.000 -0.085 0.000 0.867 78 D CB -0.135 40.594 40.800 -0.119 0.000 0.929 78 D HN 0.448 nan 8.370 nan 0.000 0.492 79 G N -0.752 108.029 108.800 -0.033 0.000 2.232 79 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.226 79 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.226 79 G C 0.418 175.309 174.900 -0.014 0.000 0.996 79 G CA 0.572 45.660 45.100 -0.020 0.000 0.626 79 G HN 0.730 nan 8.290 nan 0.000 0.509 80 S N -0.249 115.439 115.700 -0.021 0.000 2.579 80 S HA 0.647 5.116 4.470 -0.002 0.000 0.275 80 S C 0.186 174.788 174.600 0.003 0.000 1.345 80 S CA 0.004 58.197 58.200 -0.012 0.000 1.031 80 S CB 2.393 65.579 63.200 -0.023 0.000 0.892 80 S HN 1.082 nan 8.310 nan 0.000 0.529 81 V N 1.693 121.616 119.914 0.015 0.000 2.581 81 V HA 0.649 4.768 4.120 -0.002 0.000 0.303 81 V C 0.159 176.282 176.094 0.049 0.000 1.041 81 V CA -0.697 61.621 62.300 0.030 0.000 0.907 81 V CB 1.827 33.668 31.823 0.030 0.000 0.994 81 V HN 1.009 nan 8.190 nan 0.000 0.442 82 S N 3.494 119.236 115.700 0.069 0.000 2.449 82 S HA 0.755 5.224 4.470 -0.002 0.000 0.310 82 S C -0.952 173.712 174.600 0.107 0.000 1.096 82 S CA -0.448 57.818 58.200 0.109 0.000 1.095 82 S CB 1.205 64.486 63.200 0.134 0.000 1.007 82 S HN 0.492 nan 8.310 nan 0.000 0.474 83 V N 5.317 125.302 119.914 0.117 0.000 2.604 83 V HA 0.665 4.784 4.120 -0.002 0.000 0.305 83 V C -0.644 175.515 176.094 0.109 0.000 1.043 83 V CA -0.665 61.698 62.300 0.104 0.000 0.888 83 V CB 1.832 33.705 31.823 0.083 0.000 0.995 83 V HN 0.733 nan 8.190 nan 0.000 0.429 84 V N 4.030 124.023 119.914 0.131 0.000 2.656 84 V HA 0.651 4.770 4.120 -0.002 0.000 0.307 84 V C -0.603 175.625 176.094 0.224 0.000 1.051 84 V CA -0.472 61.904 62.300 0.125 0.000 0.893 84 V CB 1.825 33.688 31.823 0.067 0.000 0.999 84 V HN 0.943 nan 8.190 nan 0.000 0.426 85 Q N 2.823 122.728 119.800 0.175 0.000 2.313 85 Q HA 0.601 4.939 4.340 -0.002 0.000 0.255 85 Q C -2.335 173.753 176.000 0.146 0.000 0.944 85 Q CA -0.293 55.632 55.803 0.204 0.000 0.881 85 Q CB 2.650 31.455 28.738 0.112 0.000 1.375 85 Q HN 0.587 nan 8.270 nan 0.000 0.422 86 V N 3.127 123.150 119.914 0.182 0.000 2.513 86 V HA 0.612 4.731 4.120 -0.002 0.000 0.299 86 V C -0.599 175.548 176.094 0.089 0.000 1.035 86 V CA -0.504 61.852 62.300 0.095 0.000 0.889 86 V CB 1.816 33.663 31.823 0.040 0.000 0.988 86 V HN 0.791 nan 8.190 nan 0.000 0.440 87 E N 3.079 123.326 120.200 0.079 0.000 2.321 87 E HA 0.392 4.741 4.350 -0.002 0.000 0.281 87 E C -0.558 176.106 176.600 0.107 0.000 0.910 87 E CA -0.644 55.802 56.400 0.076 0.000 0.770 87 E CB 1.139 30.881 29.700 0.071 0.000 1.225 87 E HN 0.732 nan 8.360 nan 0.000 0.417 88 N N 2.690 121.438 118.700 0.080 0.000 2.735 88 N HA -0.233 4.506 4.740 -0.002 0.000 0.248 88 N C 0.526 176.106 175.510 0.117 0.000 1.083 88 N CA 1.573 54.690 53.050 0.112 0.000 0.703 88 N CB -1.176 37.407 38.487 0.160 0.000 1.005 88 N HN 0.922 nan 8.380 nan 0.000 0.550 89 G N -2.893 105.876 108.800 -0.052 0.000 2.184 89 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.264 89 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.264 89 G C -0.048 174.488 174.900 -0.608 0.000 0.975 89 G CA 0.550 45.452 45.100 -0.329 0.000 0.642 89 G HN 0.431 nan 8.290 nan 0.000 0.536 90 F N -0.596 119.324 119.950 -0.051 0.000 2.563 90 F HA 0.664 5.190 4.527 -0.002 0.000 0.316 90 F C 0.550 176.327 175.800 -0.037 0.000 1.076 90 F CA -1.145 56.827 58.000 -0.047 0.000 0.921 90 F CB 1.692 40.678 39.000 -0.024 0.000 1.209 90 F HN 0.060 nan 8.300 nan 0.000 0.462 91 M N 3.171 122.855 119.600 0.141 0.000 2.303 91 M HA 0.061 4.540 4.480 -0.002 0.000 0.350 91 M C 0.755 177.113 176.300 0.096 0.000 1.518 91 M CA 0.103 55.446 55.300 0.072 0.000 1.070 91 M CB 0.743 33.361 32.600 0.030 0.000 1.910 91 M HN 0.715 nan 8.290 nan 0.000 0.458 92 K N 3.764 124.212 120.400 0.081 0.000 2.202 92 K HA 0.179 4.498 4.320 -0.002 0.000 0.201 92 K C -0.354 176.282 176.600 0.060 0.000 1.051 92 K CA 1.331 57.660 56.287 0.070 0.000 0.977 92 K CB 0.639 33.179 32.500 0.067 0.000 0.792 92 K HN 0.790 nan 8.250 nan 0.000 0.469 93 Q N -1.118 118.720 119.800 0.063 0.000 2.315 93 Q HA 0.556 4.895 4.340 -0.002 0.000 0.273 93 Q C -0.814 175.221 176.000 0.057 0.000 1.053 93 Q CA -0.519 55.322 55.803 0.064 0.000 0.817 93 Q CB 2.429 31.208 28.738 0.068 0.000 1.326 93 Q HN 0.331 nan 8.270 nan 0.000 0.423 94 G N 1.239 110.080 108.800 0.068 0.000 2.320 94 G HA2 0.051 4.010 3.960 -0.002 0.000 0.274 94 G HA3 0.051 4.010 3.960 -0.002 0.000 0.274 94 G C -1.794 173.168 174.900 0.103 0.000 1.324 94 G CA -0.704 44.428 45.100 0.053 0.000 0.957 94 G HN 0.798 nan 8.290 nan 0.000 0.481 95 H N -0.484 118.607 119.070 0.035 0.000 2.980 95 H HA 0.700 5.254 4.556 -0.002 0.000 0.367 95 H C -0.290 175.050 175.328 0.020 0.000 1.206 95 H CA -0.903 55.166 56.048 0.034 0.000 1.126 95 H CB 1.134 30.922 29.762 0.042 0.000 1.838 95 H HN 0.708 nan 8.280 nan 0.000 0.552 96 R N 0.277 120.844 120.500 0.110 0.000 2.694 96 R HA 0.419 4.758 4.340 -0.002 0.000 0.268 96 R C 0.469 176.815 176.300 0.077 0.000 1.061 96 R CA 0.898 57.015 56.100 0.030 0.000 1.133 96 R CB 0.396 30.725 30.300 0.048 0.000 1.020 96 R HN 1.015 nan 8.270 nan 0.000 0.475 97 G N 1.169 109.928 108.800 -0.068 0.000 2.466 97 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.316 97 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.316 97 G C -1.430 173.358 174.900 -0.186 0.000 1.270 97 G CA -0.842 44.203 45.100 -0.092 0.000 0.982 97 G HN 0.574 nan 8.290 nan 0.000 0.506 98 W N 0.315 121.672 121.300 0.095 0.000 2.253 98 W HA 0.537 5.195 4.660 -0.002 0.000 0.322 98 W C 1.587 178.152 176.519 0.077 0.000 1.342 98 W CA -0.399 56.987 57.345 0.068 0.000 1.218 98 W CB 0.489 30.001 29.460 0.087 0.000 1.205 98 W HN 0.421 nan 8.180 nan 0.000 0.551 99 L N 4.286 125.634 121.223 0.207 0.000 2.585 99 L HA 0.125 4.464 4.340 -0.002 0.000 0.226 99 L C 0.395 177.353 176.870 0.147 0.000 1.113 99 L CA -0.073 54.813 54.840 0.076 0.000 0.876 99 L CB -0.628 41.386 42.059 -0.074 0.000 1.072 99 L HN 0.283 nan 8.230 nan 0.000 0.468 100 V N -4.517 115.519 119.914 0.202 0.000 2.864 100 V HA 0.483 4.602 4.120 -0.002 0.000 0.314 100 V C -0.863 175.311 176.094 0.134 0.000 1.073 100 V CA -1.046 61.334 62.300 0.133 0.000 0.956 100 V CB 2.288 34.160 31.823 0.082 0.000 1.023 100 V HN -0.080 nan 8.190 nan 0.000 0.435 101 D N 2.205 122.656 120.400 0.086 0.000 2.339 101 D HA 0.329 4.967 4.640 -0.002 0.000 0.256 101 D C 0.644 176.944 176.300 0.000 0.000 1.214 101 D CA 0.137 54.180 54.000 0.071 0.000 0.877 101 D CB 0.983 41.825 40.800 0.071 0.000 1.111 101 D HN 0.626 nan 8.370 nan 0.000 0.478 102 L N 2.652 123.856 121.223 -0.031 0.000 2.513 102 L HA 0.079 4.418 4.340 -0.002 0.000 0.222 102 L C 1.928 178.785 176.870 -0.022 0.000 1.096 102 L CA 0.597 55.367 54.840 -0.117 0.000 0.857 102 L CB -0.003 41.885 42.059 -0.285 0.000 1.026 102 L HN 0.498 nan 8.230 nan 0.000 0.469 103 T N -4.186 110.405 114.554 0.061 0.000 3.071 103 T HA 0.413 4.762 4.350 -0.002 0.000 0.239 103 T C 1.357 176.092 174.700 0.058 0.000 0.997 103 T CA 0.558 62.721 62.100 0.104 0.000 1.134 103 T CB 0.566 69.577 68.868 0.238 0.000 0.928 103 T HN 0.326 nan 8.240 nan 0.000 0.453 104 G N 1.840 110.695 108.800 0.091 0.000 2.536 104 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.280 104 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.280 104 G C 0.604 175.590 174.900 0.143 0.000 1.152 104 G CA 0.421 45.580 45.100 0.098 0.000 0.970 104 G HN 0.468 nan 8.290 nan 0.000 0.549 105 E N -0.200 120.056 120.200 0.095 0.000 2.285 105 E HA 0.079 4.428 4.350 -0.002 0.000 0.194 105 E C 1.046 177.623 176.600 -0.038 0.000 0.997 105 E CA 0.193 56.617 56.400 0.041 0.000 0.845 105 E CB 0.052 29.787 29.700 0.058 0.000 0.782 105 E HN 0.227 nan 8.360 nan 0.000 0.491 106 L N 2.274 123.512 121.223 0.025 0.000 2.404 106 L HA 0.091 4.430 4.340 -0.002 0.000 0.277 106 L C -0.281 176.699 176.870 0.184 0.000 1.184 106 L CA -0.132 54.759 54.840 0.085 0.000 1.013 106 L CB 0.068 42.167 42.059 0.067 0.000 1.318 106 L HN -0.212 nan 8.230 nan 0.000 0.435 107 V N 0.980 120.952 119.914 0.096 0.000 3.113 107 V HA 0.966 5.085 4.120 -0.002 0.000 0.316 107 V C 0.819 176.959 176.094 0.077 0.000 1.125 107 V CA -0.276 62.095 62.300 0.119 0.000 1.026 107 V CB 1.255 33.131 31.823 0.087 0.000 1.080 107 V HN 0.784 nan 8.190 nan 0.000 0.444 108 G N -0.026 108.811 108.800 0.061 0.000 2.147 108 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.244 108 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.244 108 G C 0.154 175.043 174.900 -0.020 0.000 1.005 108 G CA 0.187 45.301 45.100 0.023 0.000 0.713 108 G HN 1.207 nan 8.290 nan 0.000 0.515 109 C N -0.298 118.967 119.300 -0.060 0.000 2.345 109 C HA 0.832 5.291 4.460 -0.002 0.000 0.370 109 C C 1.055 175.903 174.990 -0.236 0.000 1.209 109 C CA -0.196 58.733 59.018 -0.149 0.000 2.133 109 C CB 1.905 29.505 27.740 -0.233 0.000 2.293 109 C HN 0.468 nan 8.230 nan 0.000 0.544 110 S N 1.558 117.130 115.700 -0.214 0.000 2.128 110 S HA 0.264 4.733 4.470 -0.002 0.000 0.157 110 S C -2.736 171.788 174.600 -0.127 0.000 1.650 110 S CA -0.381 57.714 58.200 -0.175 0.000 1.269 110 S CB 0.010 63.124 63.200 -0.143 0.000 1.227 110 S HN 0.595 nan 8.310 nan 0.000 0.405 111 P HA -0.075 nan 4.420 nan 0.000 0.259 111 P C 0.207 177.444 177.300 -0.106 0.000 1.163 111 P CA 0.172 63.068 63.100 -0.341 0.000 0.760 111 P CB 0.331 31.496 31.700 -0.892 0.000 0.762 112 V N 5.653 125.520 119.914 -0.079 0.000 2.557 112 V HA -0.067 4.052 4.120 -0.002 0.000 0.301 112 V C 1.239 177.312 176.094 -0.035 0.000 1.026 112 V CA 0.723 62.934 62.300 -0.147 0.000 1.137 112 V CB 0.808 32.435 31.823 -0.326 0.000 0.917 112 V HN 0.427 nan 8.190 nan 0.000 0.484 113 V N 6.251 126.163 119.914 -0.004 0.000 3.125 113 V HA 0.665 4.784 4.120 -0.002 0.000 0.249 113 V C 0.715 176.809 176.094 -0.000 0.000 1.113 113 V CA 1.215 63.518 62.300 0.004 0.000 1.106 113 V CB 0.292 32.108 31.823 -0.012 0.000 0.768 113 V HN 1.362 nan 8.190 nan 0.000 0.468 114 A N -0.304 122.534 122.820 0.030 0.000 2.490 114 A HA 0.670 4.989 4.320 -0.002 0.000 0.292 114 A C -1.194 176.466 177.584 0.126 0.000 1.047 114 A CA -0.253 51.812 52.037 0.047 0.000 0.632 114 A CB 1.059 20.060 19.000 0.001 0.000 1.323 114 A HN 0.260 nan 8.150 nan 0.000 0.448 115 E N -0.234 120.053 120.200 0.146 0.000 2.275 115 E HA 0.702 5.051 4.350 -0.002 0.000 0.270 115 E C -1.991 174.788 176.600 0.298 0.000 0.882 115 E CA -0.448 56.069 56.400 0.195 0.000 0.758 115 E CB 1.632 31.365 29.700 0.055 0.000 1.195 115 E HN 1.188 nan 8.360 nan 0.000 0.419 116 F N 2.940 122.995 119.950 0.175 0.000 2.635 116 F HA 0.487 5.013 4.527 -0.002 0.000 0.314 116 F C 0.392 176.287 175.800 0.158 0.000 1.119 116 F CA 0.330 58.401 58.000 0.118 0.000 1.000 116 F CB 1.957 40.986 39.000 0.048 0.000 1.278 116 F HN 0.630 nan 8.300 nan 0.000 0.446 117 G N 2.844 111.248 108.800 -0.661 0.000 2.258 117 G HA2 0.147 4.105 3.960 -0.002 0.000 0.274 117 G HA3 0.147 4.105 3.960 -0.002 0.000 0.274 117 G C 1.156 175.873 174.900 -0.305 0.000 1.021 117 G CA 1.043 45.833 45.100 -0.517 0.000 0.798 117 G HN 2.453 nan 8.290 nan 0.000 0.507 118 G N -1.852 106.774 108.800 -0.290 0.000 2.159 118 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.256 118 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.256 118 G C 0.086 174.607 174.900 -0.632 0.000 0.977 118 G CA 0.848 45.700 45.100 -0.415 0.000 0.652 118 G HN 1.425 nan 8.290 nan 0.000 0.531 119 H N -0.514 118.476 119.070 -0.132 0.000 2.690 119 H HA 0.541 5.096 4.556 -0.002 0.000 0.368 119 H C 0.212 175.442 175.328 -0.163 0.000 1.150 119 H CA -0.690 55.193 56.048 -0.275 0.000 1.174 119 H CB 1.338 30.674 29.762 -0.710 0.000 1.684 119 H HN 0.223 nan 8.280 nan 0.000 0.538 120 R N 1.429 121.861 120.500 -0.113 0.000 2.428 120 R HA 0.364 4.703 4.340 -0.002 0.000 0.294 120 R C -0.941 175.267 176.300 -0.154 0.000 1.000 120 R CA -0.528 55.474 56.100 -0.162 0.000 0.960 120 R CB 1.057 31.044 30.300 -0.521 0.000 1.076 120 R HN 0.462 nan 8.270 nan 0.000 0.475 121 Y N 0.191 120.526 120.300 0.059 0.000 2.393 121 Y HA 0.447 4.996 4.550 -0.002 0.000 0.341 121 Y C 0.300 176.294 175.900 0.157 0.000 0.988 121 Y CA -0.775 57.423 58.100 0.162 0.000 1.078 121 Y CB 2.091 40.603 38.460 0.088 0.000 1.203 121 Y HN 0.634 nan 8.280 nan 0.000 0.453 122 A N 1.796 124.833 122.820 0.361 0.000 2.322 122 A HA 0.555 4.874 4.320 -0.002 0.000 0.269 122 A C 0.301 177.944 177.584 0.098 0.000 1.094 122 A CA -0.328 51.854 52.037 0.242 0.000 0.807 122 A CB 0.097 19.181 19.000 0.140 0.000 1.047 122 A HN 0.801 nan 8.150 nan 0.000 0.487 123 S N 0.726 116.434 115.700 0.013 0.000 2.640 123 S HA 0.758 5.227 4.470 -0.002 0.000 0.262 123 S C 0.770 175.348 174.600 -0.037 0.000 1.232 123 S CA 0.236 58.417 58.200 -0.031 0.000 0.988 123 S CB 0.389 63.536 63.200 -0.089 0.000 1.034 123 S HN 2.716 nan 8.310 nan 0.000 0.569 124 G N -0.172 108.612 108.800 -0.028 0.000 2.500 124 G HA2 0.024 3.983 3.960 -0.002 0.000 0.209 124 G HA3 0.024 3.983 3.960 -0.002 0.000 0.209 124 G C -0.681 174.213 174.900 -0.010 0.000 1.283 124 G CA -0.185 44.904 45.100 -0.018 0.000 0.960 124 G HN 1.358 nan 8.290 nan 0.000 0.528 125 M N 0.205 119.798 119.600 -0.011 0.000 2.238 125 M HA 0.725 5.204 4.480 -0.002 0.000 0.350 125 M C -0.653 175.638 176.300 -0.014 0.000 1.138 125 M CA -0.657 54.635 55.300 -0.013 0.000 1.040 125 M CB 1.950 34.544 32.600 -0.011 0.000 1.639 125 M HN 0.718 nan 8.290 nan 0.000 0.451 126 V N 7.017 126.920 119.914 -0.019 0.000 2.378 126 V HA 0.466 4.585 4.120 -0.002 0.000 0.288 126 V C -0.347 175.733 176.094 -0.023 0.000 1.016 126 V CA -0.529 61.759 62.300 -0.020 0.000 0.840 126 V CB 1.264 33.068 31.823 -0.031 0.000 0.994 126 V HN 0.825 nan 8.190 nan 0.000 0.431 127 I N 5.030 125.595 120.570 -0.007 0.000 2.336 127 I HA 0.383 4.552 4.170 -0.002 0.000 0.292 127 I C -0.369 175.753 176.117 0.008 0.000 0.991 127 I CA -0.632 60.671 61.300 0.006 0.000 1.227 127 I CB 1.954 39.969 38.000 0.025 0.000 1.366 127 I HN 0.286 nan 8.210 nan 0.000 0.466 128 V N 6.121 126.032 119.914 -0.004 0.000 2.333 128 V HA 0.446 4.564 4.120 -0.002 0.000 0.274 128 V C 0.144 176.293 176.094 0.092 0.000 1.028 128 V CA -0.002 62.300 62.300 0.003 0.000 0.851 128 V CB 1.095 32.842 31.823 -0.128 0.000 1.000 128 V HN 0.859 nan 8.190 nan 0.000 0.456 129 T N 2.840 117.494 114.554 0.167 0.000 2.618 129 T HA 0.882 5.231 4.350 -0.002 0.000 0.293 129 T C -0.216 174.597 174.700 0.189 0.000 1.093 129 T CA 0.459 62.656 62.100 0.163 0.000 1.061 129 T CB 1.683 70.609 68.868 0.097 0.000 1.498 129 T HN 1.508 nan 8.240 nan 0.000 0.494 130 G N 1.063 109.926 108.800 0.105 0.000 2.343 130 G HA2 0.102 4.061 3.960 -0.002 0.000 0.562 130 G HA3 0.102 4.061 3.960 -0.002 0.000 0.562 130 G C -0.702 174.207 174.900 0.014 0.000 1.269 130 G CA -0.180 44.947 45.100 0.046 0.000 1.011 130 G HN 0.830 nan 8.290 nan 0.000 0.498 131 K N 0.868 121.248 120.400 -0.034 0.000 2.255 131 K HA 0.100 4.419 4.320 -0.002 0.000 0.245 131 K C 1.327 177.917 176.600 -0.018 0.000 1.352 131 K CA 0.998 57.260 56.287 -0.041 0.000 1.315 131 K CB -1.106 31.343 32.500 -0.085 0.000 0.732 131 K HN 1.806 nan 8.250 nan 0.000 0.526 132 G N 3.833 112.636 108.800 0.005 0.000 3.185 132 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.230 132 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.230 132 G C 0.195 175.108 174.900 0.022 0.000 1.240 132 G CA 0.528 45.640 45.100 0.020 0.000 0.859 132 G HN 1.101 nan 8.290 nan 0.000 0.589 133 N N -1.427 117.293 118.700 0.034 0.000 2.702 133 N HA -0.260 4.479 4.740 -0.002 0.000 0.255 133 N C 0.851 176.391 175.510 0.050 0.000 0.983 133 N CA 0.385 53.456 53.050 0.036 0.000 0.768 133 N CB -0.597 37.900 38.487 0.017 0.000 0.918 133 N HN 0.848 nan 8.380 nan 0.000 0.540 134 S N -1.187 114.563 115.700 0.084 0.000 2.505 134 S HA 0.602 5.071 4.470 -0.002 0.000 0.273 134 S C 0.979 175.705 174.600 0.209 0.000 1.123 134 S CA -0.084 58.184 58.200 0.114 0.000 1.006 134 S CB 1.135 64.373 63.200 0.064 0.000 1.243 134 S HN 0.246 nan 8.310 nan 0.000 0.498 135 G N 0.182 109.188 108.800 0.343 0.000 4.198 135 G HA2 0.300 4.259 3.960 -0.002 0.000 0.282 135 G HA3 0.300 4.259 3.960 -0.002 0.000 0.282 135 G C 0.406 175.538 174.900 0.387 0.000 1.262 135 G CA -0.625 44.715 45.100 0.400 0.000 1.473 135 G HN 0.627 nan 8.290 nan 0.000 0.624 136 K N -0.250 120.335 120.400 0.308 0.000 2.057 136 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 136 K C 2.579 179.194 176.600 0.025 0.000 1.050 136 K CA 1.543 57.917 56.287 0.145 0.000 0.935 136 K CB -0.032 32.562 32.500 0.157 0.000 0.715 136 K HN 0.243 nan 8.250 nan 0.000 0.439 137 T N 1.543 116.158 114.554 0.100 0.000 2.684 137 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 137 T C -1.063 173.730 174.700 0.154 0.000 1.036 137 T CA 1.426 63.602 62.100 0.127 0.000 1.148 137 T CB -0.853 68.118 68.868 0.171 0.000 0.863 137 T HN 0.118 nan 8.240 nan 0.000 0.436 138 P HA -0.011 nan 4.420 nan 0.000 0.218 138 P C 1.672 178.953 177.300 -0.032 0.000 1.149 138 P CA 0.499 63.684 63.100 0.142 0.000 0.817 138 P CB -0.122 31.740 31.700 0.270 0.000 0.785 139 L N 0.444 121.568 121.223 -0.166 0.000 2.027 139 L HA -0.096 4.243 4.340 -0.002 0.000 0.206 139 L C 2.142 178.774 176.870 -0.397 0.000 1.074 139 L CA 2.127 56.712 54.840 -0.425 0.000 0.745 139 L CB -1.254 40.259 42.059 -0.911 0.000 0.898 139 L HN -0.055 nan 8.230 nan 0.000 0.433 140 V N -2.597 117.116 119.914 -0.335 0.000 2.392 140 V HA -0.274 3.845 4.120 -0.002 0.000 0.249 140 V C 2.541 178.350 176.094 -0.475 0.000 1.059 140 V CA 1.597 63.670 62.300 -0.378 0.000 1.051 140 V CB -1.246 30.385 31.823 -0.320 0.000 0.658 140 V HN 0.454 nan 8.190 nan 0.000 0.455 141 H N 1.053 119.973 119.070 -0.251 0.000 2.357 141 H HA 0.096 4.651 4.556 -0.002 0.000 0.301 141 H C 2.559 177.638 175.328 -0.414 0.000 1.082 141 H CA 1.977 57.849 56.048 -0.293 0.000 1.342 141 H CB -0.356 29.373 29.762 -0.055 0.000 1.389 141 H HN 0.574 nan 8.280 nan 0.000 0.511 142 A N 1.188 123.882 122.820 -0.210 0.000 1.902 142 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 142 A C 2.692 180.020 177.584 -0.428 0.000 1.181 142 A CA 0.999 52.877 52.037 -0.264 0.000 0.623 142 A CB -0.924 17.939 19.000 -0.229 0.000 0.818 142 A HN 0.301 nan 8.150 nan 0.000 0.443 143 L N -0.799 120.141 121.223 -0.472 0.000 2.083 143 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 143 L C 2.739 179.242 176.870 -0.611 0.000 1.083 143 L CA 1.156 55.670 54.840 -0.544 0.000 0.752 143 L CB -0.671 41.104 42.059 -0.474 0.000 0.899 143 L HN 0.529 nan 8.230 nan 0.000 0.433 144 G N -0.929 107.432 108.800 -0.731 0.000 2.421 144 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.216 144 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.216 144 G C 1.486 175.875 174.900 -0.852 0.000 1.171 144 G CA 0.500 45.009 45.100 -0.984 0.000 0.775 144 G HN 0.283 nan 8.290 nan 0.000 0.543 145 E N 1.135 120.870 120.200 -0.775 0.000 2.077 145 E HA -0.068 4.281 4.350 -0.002 0.000 0.193 145 E C 2.828 179.247 176.600 -0.302 0.000 0.989 145 E CA 1.214 57.463 56.400 -0.252 0.000 0.800 145 E CB -0.386 29.260 29.700 -0.090 0.000 0.746 145 E HN 0.270 nan 8.360 nan 0.000 0.452 146 A N 1.211 123.712 122.820 -0.531 0.000 1.898 146 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 146 A C 2.443 179.636 177.584 -0.652 0.000 1.181 146 A CA 1.121 52.654 52.037 -0.839 0.000 0.620 146 A CB -0.592 17.405 19.000 -1.672 0.000 0.819 146 A HN 0.302 nan 8.150 nan 0.000 0.442 147 L N -0.903 119.988 121.223 -0.554 0.000 2.240 147 L HA -0.034 4.305 4.340 -0.002 0.000 0.211 147 L C 2.739 179.479 176.870 -0.217 0.000 1.106 147 L CA 0.760 55.376 54.840 -0.373 0.000 0.793 147 L CB -0.765 41.065 42.059 -0.382 0.000 0.927 147 L HN 0.496 nan 8.230 nan 0.000 0.446 148 G N -0.313 108.373 108.800 -0.189 0.000 2.422 148 G HA2 0.039 3.998 3.960 -0.002 0.000 0.218 148 G HA3 0.039 3.998 3.960 -0.002 0.000 0.218 148 G C 1.281 176.149 174.900 -0.053 0.000 1.146 148 G CA 0.887 45.941 45.100 -0.076 0.000 0.769 148 G HN 0.521 nan 8.290 nan 0.000 0.547 149 G N 0.572 109.333 108.800 -0.066 0.000 2.677 149 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.321 149 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.321 149 G C 1.272 176.179 174.900 0.012 0.000 1.181 149 G CA 1.024 46.117 45.100 -0.012 0.000 0.965 149 G HN 0.531 nan 8.290 nan 0.000 0.548 150 K N 1.507 121.918 120.400 0.019 0.000 2.296 150 K HA 0.109 4.428 4.320 -0.002 0.000 0.200 150 K C 0.205 176.819 176.600 0.024 0.000 1.048 150 K CA 0.962 57.264 56.287 0.025 0.000 0.966 150 K CB 0.008 32.525 32.500 0.029 0.000 0.754 150 K HN 0.499 nan 8.250 nan 0.000 0.466 151 D N 1.068 121.480 120.400 0.020 0.000 2.326 151 D HA 0.169 4.808 4.640 -0.002 0.000 0.251 151 D C -0.219 176.096 176.300 0.025 0.000 1.023 151 D CA -0.354 53.662 54.000 0.026 0.000 0.966 151 D CB 1.246 42.063 40.800 0.029 0.000 1.156 151 D HN -0.146 nan 8.370 nan 0.000 0.494 152 K N 0.274 120.680 120.400 0.009 0.000 2.202 152 K HA 0.239 4.558 4.320 -0.002 0.000 0.264 152 K C -0.359 176.222 176.600 -0.032 0.000 1.010 152 K CA -0.498 55.763 56.287 -0.044 0.000 0.940 152 K CB 0.592 33.018 32.500 -0.122 0.000 0.983 152 K HN 0.420 nan 8.250 nan 0.000 0.475 153 Y N -1.285 118.943 120.300 -0.121 0.000 2.457 153 Y HA 0.631 5.180 4.550 -0.002 0.000 0.333 153 Y C -0.519 175.260 175.900 -0.202 0.000 1.119 153 Y CA -1.470 56.538 58.100 -0.154 0.000 1.143 153 Y CB 0.964 39.338 38.460 -0.144 0.000 1.230 153 Y HN 0.491 nan 8.280 nan 0.000 0.469 154 A N 2.146 124.874 122.820 -0.154 0.000 2.301 154 A HA 0.624 4.943 4.320 -0.002 0.000 0.298 154 A C -0.458 177.093 177.584 -0.055 0.000 1.185 154 A CA -0.593 51.283 52.037 -0.268 0.000 0.830 154 A CB 0.116 18.910 19.000 -0.342 0.000 1.112 154 A HN 0.812 nan 8.150 nan 0.000 0.508 155 T N 2.203 116.705 114.554 -0.086 0.000 2.771 155 T HA 0.477 4.826 4.350 -0.002 0.000 0.281 155 T C -0.459 174.233 174.700 -0.014 0.000 0.982 155 T CA -0.247 61.865 62.100 0.020 0.000 0.978 155 T CB 1.071 69.996 68.868 0.096 0.000 0.930 155 T HN 0.385 nan 8.240 nan 0.000 0.447 156 V N 5.236 125.161 119.914 0.019 0.000 2.370 156 V HA 0.438 4.557 4.120 -0.002 0.000 0.283 156 V C 0.248 176.380 176.094 0.062 0.000 1.023 156 V CA -0.815 61.513 62.300 0.046 0.000 0.857 156 V CB 1.132 33.012 31.823 0.094 0.000 0.985 156 V HN 0.715 nan 8.190 nan 0.000 0.443 157 R N 4.252 124.724 120.500 -0.046 0.000 2.407 157 R HA 0.699 5.038 4.340 -0.002 0.000 0.303 157 R C -1.299 175.002 176.300 0.002 0.000 0.981 157 R CA -0.476 55.486 56.100 -0.231 0.000 0.905 157 R CB 1.889 31.650 30.300 -0.899 0.000 1.099 157 R HN 0.578 nan 8.270 nan 0.000 0.459 158 F N 0.036 119.968 119.950 -0.029 0.000 2.635 158 F HA 0.352 4.878 4.527 -0.001 0.000 0.314 158 F C 0.291 176.114 175.800 0.037 0.000 1.119 158 F CA -0.254 57.692 58.000 -0.089 0.000 1.000 158 F CB 1.889 40.491 39.000 -0.664 0.000 1.278 158 F HN 0.712 nan 8.300 nan 0.000 0.446 159 G N 3.363 111.620 108.800 -0.905 0.000 2.305 159 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.287 159 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.287 159 G C -0.496 174.176 174.900 -0.379 0.000 1.036 159 G CA 0.458 45.076 45.100 -0.804 0.000 0.887 159 G HN 0.562 nan 8.290 nan 0.000 0.505 160 E N -0.372 119.633 120.200 -0.325 0.000 2.238 160 E HA 0.403 4.752 4.350 -0.002 0.000 0.267 160 E C -2.290 174.043 176.600 -0.446 0.000 0.887 160 E CA -2.146 53.971 56.400 -0.471 0.000 0.769 160 E CB 2.226 31.427 29.700 -0.831 0.000 1.187 160 E HN 0.082 nan 8.360 nan 0.000 0.416 161 P HA 0.228 nan 4.420 nan 0.000 0.226 161 P C -0.581 176.592 177.300 -0.210 0.000 1.783 161 P CA 0.147 63.125 63.100 -0.204 0.000 0.980 161 P CB -0.065 31.551 31.700 -0.140 0.000 1.967 162 L N 0.028 121.081 121.223 -0.282 0.000 2.350 162 L HA 0.428 4.767 4.340 -0.002 0.000 0.260 162 L C 0.745 177.630 176.870 0.025 0.000 1.015 162 L CA -1.171 53.562 54.840 -0.179 0.000 0.821 162 L CB 1.974 43.837 42.059 -0.327 0.000 1.370 162 L HN -0.017 nan 8.230 nan 0.000 0.416 163 S N -0.072 115.670 115.700 0.069 0.000 2.558 163 S HA 0.305 4.774 4.470 -0.002 0.000 0.288 163 S C 1.108 175.815 174.600 0.180 0.000 1.318 163 S CA 0.184 58.444 58.200 0.099 0.000 1.056 163 S CB 0.798 64.033 63.200 0.057 0.000 0.853 163 S HN 1.209 nan 8.310 nan 0.000 0.505 164 G N 1.345 110.219 108.800 0.123 0.000 2.175 164 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.265 164 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.265 164 G C -0.160 174.799 174.900 0.100 0.000 0.979 164 G CA 0.538 45.693 45.100 0.091 0.000 0.663 164 G HN 0.856 nan 8.290 nan 0.000 0.533 165 Y N 0.778 121.081 120.300 0.004 0.000 2.365 165 Y HA 0.392 4.941 4.550 -0.001 0.000 0.340 165 Y C 0.902 176.812 175.900 0.016 0.000 1.016 165 Y CA -0.430 57.674 58.100 0.006 0.000 1.196 165 Y CB 0.744 39.183 38.460 -0.034 0.000 1.167 165 Y HN 0.284 nan 8.280 nan 0.000 0.509 166 N N 1.281 120.061 118.700 0.135 0.000 2.492 166 N HA -0.001 4.738 4.740 -0.002 0.000 0.260 166 N C 0.442 176.073 175.510 0.202 0.000 1.215 166 N CA 0.580 53.734 53.050 0.173 0.000 0.923 166 N CB 0.765 39.372 38.487 0.200 0.000 1.092 166 N HN 0.689 nan 8.380 nan 0.000 0.448 167 T N -1.690 112.962 114.554 0.164 0.000 3.144 167 T HA 0.143 4.492 4.350 -0.002 0.000 0.290 167 T C -0.270 174.609 174.700 0.299 0.000 0.966 167 T CA -0.579 61.534 62.100 0.022 0.000 0.907 167 T CB -0.207 68.617 68.868 -0.074 0.000 1.152 167 T HN 0.443 nan 8.240 nan 0.000 0.532 168 D N 0.821 121.455 120.400 0.391 0.000 2.317 168 D HA 0.234 4.873 4.640 -0.002 0.000 0.234 168 D C 0.457 177.014 176.300 0.429 0.000 1.112 168 D CA -0.872 53.344 54.000 0.360 0.000 0.840 168 D CB 0.988 41.921 40.800 0.222 0.000 1.078 168 D HN 0.079 nan 8.370 nan 0.000 0.486 169 F N 4.798 124.928 119.950 0.301 0.000 2.161 169 F HA -0.228 4.298 4.527 -0.002 0.000 0.300 169 F C 1.638 177.504 175.800 0.110 0.000 1.089 169 F CA 1.359 59.453 58.000 0.158 0.000 1.282 169 F CB 0.167 39.280 39.000 0.188 0.000 1.010 169 F HN 0.375 nan 8.300 nan 0.000 0.485 170 N N -0.019 118.824 118.700 0.238 0.000 2.331 170 N HA -0.108 4.631 4.740 -0.002 0.000 0.180 170 N C 1.982 177.501 175.510 0.015 0.000 1.019 170 N CA 1.266 54.389 53.050 0.123 0.000 0.881 170 N CB -0.418 38.182 38.487 0.189 0.000 0.972 170 N HN 0.257 nan 8.380 nan 0.000 0.435 171 V N 0.852 120.794 119.914 0.046 0.000 2.488 171 V HA -0.127 3.992 4.120 -0.002 0.000 0.246 171 V C 1.951 178.033 176.094 -0.020 0.000 1.046 171 V CA 0.778 63.100 62.300 0.037 0.000 1.053 171 V CB -0.580 31.297 31.823 0.089 0.000 0.679 171 V HN 0.105 nan 8.190 nan 0.000 0.458 172 F N 1.964 121.709 119.950 -0.342 0.000 2.065 172 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 172 F C 2.358 177.839 175.800 -0.531 0.000 1.112 172 F CA 2.387 60.039 58.000 -0.581 0.000 1.212 172 F CB -0.781 37.455 39.000 -1.274 0.000 0.975 172 F HN 0.120 nan 8.300 nan 0.000 0.476 173 V N -1.626 117.863 119.914 -0.707 0.000 2.626 173 V HA -0.213 3.906 4.120 -0.002 0.000 0.252 173 V C 2.230 178.097 176.094 -0.379 0.000 1.067 173 V CA 2.207 64.111 62.300 -0.660 0.000 1.081 173 V CB -1.021 30.516 31.823 -0.476 0.000 0.686 173 V HN 0.482 nan 8.190 nan 0.000 0.468 174 D N 0.739 121.018 120.400 -0.202 0.000 2.117 174 D HA -0.219 4.420 4.640 -0.002 0.000 0.198 174 D C 1.733 177.896 176.300 -0.228 0.000 0.982 174 D CA 1.829 55.781 54.000 -0.080 0.000 0.828 174 D CB -0.052 40.776 40.800 0.047 0.000 0.967 174 D HN 0.510 nan 8.370 nan 0.000 0.464 175 D N 0.472 120.751 120.400 -0.200 0.000 2.117 175 D HA -0.122 4.517 4.640 -0.002 0.000 0.198 175 D C 2.207 178.356 176.300 -0.251 0.000 0.982 175 D CA 0.326 54.224 54.000 -0.171 0.000 0.828 175 D CB -0.129 40.626 40.800 -0.076 0.000 0.967 175 D HN 0.302 nan 8.370 nan 0.000 0.464 176 I N 1.397 121.732 120.570 -0.392 0.000 2.179 176 I HA -0.191 3.978 4.170 -0.002 0.000 0.242 176 I C 2.509 178.406 176.117 -0.367 0.000 1.088 176 I CA 0.662 61.720 61.300 -0.405 0.000 1.357 176 I CB -1.425 36.218 38.000 -0.595 0.000 1.051 176 I HN -0.119 nan 8.210 nan 0.000 0.409 177 A N 0.876 123.397 122.820 -0.498 0.000 1.877 177 A HA -0.252 4.067 4.320 -0.002 0.000 0.216 177 A C 2.574 179.833 177.584 -0.541 0.000 1.186 177 A CA 2.019 53.659 52.037 -0.661 0.000 0.620 177 A CB -0.712 17.530 19.000 -1.262 0.000 0.822 177 A HN 0.399 nan 8.150 nan 0.000 0.443 178 R N -0.395 119.821 120.500 -0.473 0.000 2.081 178 R HA -0.057 4.282 4.340 -0.002 0.000 0.235 178 R C 2.272 178.518 176.300 -0.091 0.000 1.131 178 R CA 1.502 57.447 56.100 -0.258 0.000 0.960 178 R CB -0.460 29.740 30.300 -0.165 0.000 0.856 178 R HN 0.408 nan 8.270 nan 0.000 0.436 179 A N 1.074 123.853 122.820 -0.068 0.000 1.883 179 A HA -0.189 4.129 4.320 -0.002 0.000 0.217 179 A C 2.244 179.886 177.584 0.096 0.000 1.186 179 A CA 1.820 53.897 52.037 0.066 0.000 0.624 179 A CB -0.505 18.490 19.000 -0.007 0.000 0.822 179 A HN 0.407 nan 8.150 nan 0.000 0.444 180 M N -0.939 118.676 119.600 0.025 0.000 2.296 180 M HA -0.011 4.468 4.480 -0.002 0.000 0.265 180 M C 1.922 178.362 176.300 0.232 0.000 1.064 180 M CA 1.004 56.387 55.300 0.138 0.000 1.109 180 M CB -0.335 32.332 32.600 0.111 0.000 1.396 180 M HN 0.341 nan 8.290 nan 0.000 0.430 181 L N -0.531 120.760 121.223 0.113 0.000 2.291 181 L HA -0.156 4.183 4.340 -0.002 0.000 0.214 181 L C 2.036 178.935 176.870 0.048 0.000 1.120 181 L CA 1.096 56.016 54.840 0.135 0.000 0.799 181 L CB -0.160 41.915 42.059 0.027 0.000 0.925 181 L HN 0.374 nan 8.230 nan 0.000 0.446 182 Q N -2.219 117.572 119.800 -0.015 0.000 2.245 182 Q HA 0.204 4.543 4.340 -0.002 0.000 0.236 182 Q C -0.286 175.415 176.000 -0.498 0.000 0.842 182 Q CA 0.075 55.725 55.803 -0.255 0.000 0.945 182 Q CB 1.080 29.586 28.738 -0.386 0.000 1.122 182 Q HN 0.436 nan 8.270 nan 0.000 0.506 183 H N -0.754 118.455 119.070 0.231 0.000 2.851 183 H HA 0.274 4.830 4.556 -0.001 0.000 0.372 183 H C 0.011 175.238 175.328 -0.167 0.000 1.158 183 H CA -0.467 55.646 56.048 0.109 0.000 1.159 183 H CB 1.943 31.708 29.762 0.004 0.000 1.757 183 H HN -0.046 nan 8.280 nan 0.000 0.546 184 R N 1.236 121.347 120.500 -0.648 0.000 2.153 184 R HA 0.102 4.441 4.340 -0.002 0.000 0.218 184 R C -0.378 175.680 176.300 -0.403 0.000 1.072 184 R CA 0.631 56.036 56.100 -1.158 0.000 0.990 184 R CB 0.458 29.895 30.300 -1.439 0.000 0.889 184 R HN 0.231 nan 8.270 nan 0.000 0.452 185 V N 2.273 122.072 119.914 -0.192 0.000 2.444 185 V HA 0.398 4.517 4.120 -0.002 0.000 0.294 185 V C -0.554 175.525 176.094 -0.024 0.000 1.022 185 V CA -0.669 61.565 62.300 -0.110 0.000 0.850 185 V CB 1.763 33.522 31.823 -0.108 0.000 0.992 185 V HN 0.096 nan 8.190 nan 0.000 0.426 186 I N 4.711 125.257 120.570 -0.039 0.000 2.545 186 I HA 0.601 4.770 4.170 -0.002 0.000 0.292 186 I C -0.785 175.307 176.117 -0.043 0.000 1.040 186 I CA -0.983 60.310 61.300 -0.011 0.000 1.068 186 I CB 2.412 40.407 38.000 -0.010 0.000 1.251 186 I HN 0.246 nan 8.210 nan 0.000 0.424 187 V N 6.732 126.637 119.914 -0.015 0.000 2.495 187 V HA 0.480 4.599 4.120 -0.002 0.000 0.298 187 V C -0.200 175.879 176.094 -0.024 0.000 1.031 187 V CA -0.458 61.794 62.300 -0.081 0.000 0.871 187 V CB 2.188 33.912 31.823 -0.164 0.000 0.988 187 V HN 0.477 nan 8.190 nan 0.000 0.432 188 I N 3.814 124.381 120.570 -0.006 0.000 2.382 188 I HA 0.332 4.501 4.170 -0.002 0.000 0.285 188 I C -0.652 175.520 176.117 0.092 0.000 1.007 188 I CA -0.327 61.032 61.300 0.098 0.000 1.142 188 I CB 1.586 39.689 38.000 0.171 0.000 1.289 188 I HN 0.526 nan 8.210 nan 0.000 0.453 189 D N 6.071 126.543 120.400 0.121 0.000 2.411 189 D HA 0.226 4.865 4.640 -0.002 0.000 0.225 189 D C -0.303 176.116 176.300 0.199 0.000 1.156 189 D CA 0.560 54.648 54.000 0.148 0.000 0.874 189 D CB 0.770 41.701 40.800 0.220 0.000 1.034 189 D HN 0.509 nan 8.370 nan 0.000 0.502 190 S N 3.095 118.882 115.700 0.144 0.000 2.862 190 S HA -0.184 4.285 4.470 -0.002 0.000 0.843 190 S C 0.052 174.746 174.600 0.157 0.000 0.808 190 S CA -0.539 57.732 58.200 0.118 0.000 1.515 190 S CB -0.811 62.427 63.200 0.064 0.000 1.082 190 S HN 0.477 nan 8.310 nan 0.000 0.447 191 L N 5.553 126.874 121.223 0.163 0.000 2.685 191 L HA 0.354 4.693 4.340 -0.002 0.000 0.233 191 L C 1.787 178.762 176.870 0.175 0.000 1.173 191 L CA 1.099 56.071 54.840 0.220 0.000 0.961 191 L CB -0.340 41.832 42.059 0.188 0.000 1.217 191 L HN 0.730 nan 8.230 nan 0.000 0.478 192 K N -0.198 120.264 120.400 0.103 0.000 1.969 192 K HA -0.232 4.087 4.320 -0.002 0.000 0.216 192 K C 1.599 178.236 176.600 0.062 0.000 1.048 192 K CA 2.044 58.361 56.287 0.050 0.000 0.948 192 K CB -0.024 32.464 32.500 -0.020 0.000 0.726 192 K HN 0.209 nan 8.250 nan 0.000 0.442 193 N N 0.691 119.396 118.700 0.008 0.000 2.272 193 N HA -0.151 4.588 4.740 -0.002 0.000 0.185 193 N C 1.622 177.286 175.510 0.257 0.000 1.014 193 N CA 1.243 54.324 53.050 0.052 0.000 0.870 193 N CB -0.294 38.079 38.487 -0.190 0.000 0.975 193 N HN 0.380 nan 8.380 nan 0.000 0.433 194 V N -0.965 119.168 119.914 0.365 0.000 2.229 194 V HA -0.017 4.102 4.120 -0.002 0.000 0.243 194 V C 1.273 177.501 176.094 0.223 0.000 1.042 194 V CA 0.934 63.461 62.300 0.378 0.000 1.000 194 V CB -0.417 31.689 31.823 0.471 0.000 0.637 194 V HN 0.026 nan 8.190 nan 0.000 0.446 208 S N 4.861 120.528 115.700 -0.054 0.000 2.589 208 S HA 0.340 4.809 4.470 -0.002 0.000 0.265 208 S C 0.989 175.555 174.600 -0.057 0.000 1.342 208 S CA -0.259 57.879 58.200 -0.104 0.000 1.005 208 S CB 1.389 64.445 63.200 -0.240 0.000 0.909 208 S HN 0.730 nan 8.310 nan 0.000 0.555 209 R N 1.276 121.751 120.500 -0.041 0.000 2.092 209 R HA -0.012 4.327 4.340 -0.002 0.000 0.231 209 R C 2.556 178.890 176.300 0.056 0.000 1.119 209 R CA 1.282 57.408 56.100 0.043 0.000 0.970 209 R CB -1.117 29.200 30.300 0.028 0.000 0.864 209 R HN 0.873 nan 8.270 nan 0.000 0.440 210 G N 0.792 109.546 108.800 -0.077 0.000 2.418 210 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.217 210 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.217 210 G C 1.543 176.431 174.900 -0.020 0.000 1.158 210 G CA 0.822 45.899 45.100 -0.038 0.000 0.771 210 G HN 0.406 nan 8.290 nan 0.000 0.545 211 A N 0.295 122.902 122.820 -0.355 0.000 1.902 211 A HA 0.077 4.396 4.320 -0.002 0.000 0.217 211 A C 2.186 179.853 177.584 0.139 0.000 1.181 211 A CA 1.571 53.582 52.037 -0.043 0.000 0.623 211 A CB -0.556 18.378 19.000 -0.110 0.000 0.818 211 A HN 0.383 nan 8.150 nan 0.000 0.443 212 F N 1.187 121.139 119.950 0.002 0.000 2.186 212 F HA -0.142 4.384 4.527 -0.002 0.000 0.299 212 F C 1.730 177.563 175.800 0.054 0.000 1.090 212 F CA 1.850 59.869 58.000 0.031 0.000 1.307 212 F CB -0.208 38.797 39.000 0.009 0.000 1.019 212 F HN 0.226 nan 8.300 nan 0.000 0.489 213 D N 0.361 120.796 120.400 0.058 0.000 2.104 213 D HA -0.195 4.444 4.640 -0.002 0.000 0.194 213 D C 2.271 178.539 176.300 -0.054 0.000 0.994 213 D CA 1.348 55.348 54.000 0.000 0.000 0.830 213 D CB -0.660 40.197 40.800 0.095 0.000 0.959 213 D HN 0.304 nan 8.370 nan 0.000 0.452 214 L N 0.542 121.789 121.223 0.039 0.000 2.012 214 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 214 L C 2.127 178.971 176.870 -0.042 0.000 1.073 214 L CA 1.334 56.189 54.840 0.025 0.000 0.748 214 L CB -0.522 41.627 42.059 0.150 0.000 0.891 214 L HN 0.049 nan 8.230 nan 0.000 0.431 215 L N -1.013 120.169 121.223 -0.068 0.000 2.079 215 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 215 L C 2.499 179.268 176.870 -0.168 0.000 1.081 215 L CA 1.828 56.607 54.840 -0.103 0.000 0.752 215 L CB -1.430 40.551 42.059 -0.129 0.000 0.896 215 L HN 0.347 nan 8.230 nan 0.000 0.433 216 S N -0.611 114.920 115.700 -0.282 0.000 2.436 216 S HA -0.085 4.384 4.470 -0.002 0.000 0.228 216 S C 1.305 175.839 174.600 -0.112 0.000 1.014 216 S CA 0.864 58.919 58.200 -0.242 0.000 0.950 216 S CB 0.102 63.089 63.200 -0.354 0.000 0.784 216 S HN 0.477 nan 8.310 nan 0.000 0.504 217 D N 0.777 121.124 120.400 -0.089 0.000 2.379 217 D HA 0.201 4.840 4.640 -0.002 0.000 0.218 217 D C 1.735 178.010 176.300 -0.041 0.000 1.006 217 D CA 0.034 54.005 54.000 -0.048 0.000 0.893 217 D CB -0.318 40.453 40.800 -0.048 0.000 1.019 217 D HN 0.250 nan 8.370 nan 0.000 0.503 218 I N 1.654 122.190 120.570 -0.058 0.000 2.151 218 I HA -0.243 3.926 4.170 -0.002 0.000 0.243 218 I C 2.194 178.304 176.117 -0.011 0.000 1.080 218 I CA 1.789 63.057 61.300 -0.054 0.000 1.339 218 I CB -0.115 37.843 38.000 -0.070 0.000 1.039 218 I HN 0.018 nan 8.210 nan 0.000 0.409 219 G N -0.196 108.599 108.800 -0.008 0.000 2.446 219 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 219 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 219 G C 1.722 176.641 174.900 0.031 0.000 1.168 219 G CA 0.808 45.911 45.100 0.004 0.000 0.771 219 G HN 0.580 nan 8.290 nan 0.000 0.551 220 A N 0.477 123.324 122.820 0.045 0.000 1.902 220 A HA 0.050 4.369 4.320 -0.002 0.000 0.217 220 A C 2.491 180.184 177.584 0.182 0.000 1.181 220 A CA 1.857 53.948 52.037 0.089 0.000 0.623 220 A CB -0.368 18.685 19.000 0.088 0.000 0.818 220 A HN 0.387 nan 8.150 nan 0.000 0.443 221 M N -0.414 119.293 119.600 0.179 0.000 2.080 221 M HA -0.180 4.299 4.480 -0.002 0.000 0.260 221 M C 2.534 179.126 176.300 0.487 0.000 1.068 221 M CA 1.663 57.174 55.300 0.352 0.000 1.109 221 M CB -0.436 32.171 32.600 0.012 0.000 1.342 221 M HN 0.476 nan 8.290 nan 0.000 0.405 222 A N 0.244 123.202 122.820 0.231 0.000 1.873 222 A HA -0.023 4.296 4.320 -0.002 0.000 0.215 222 A C 2.383 180.037 177.584 0.117 0.000 1.186 222 A CA 1.838 53.984 52.037 0.182 0.000 0.616 222 A CB -1.052 17.995 19.000 0.078 0.000 0.823 222 A HN 0.493 nan 8.150 nan 0.000 0.442 223 A N -0.437 122.411 122.820 0.047 0.000 1.940 223 A HA -0.101 4.217 4.320 -0.002 0.000 0.219 223 A C 2.426 179.936 177.584 -0.123 0.000 1.176 223 A CA 2.188 54.176 52.037 -0.082 0.000 0.631 223 A CB -0.845 18.108 19.000 -0.077 0.000 0.814 223 A HN 0.461 nan 8.150 nan 0.000 0.446 224 S N -0.929 114.811 115.700 0.067 0.000 2.383 224 S HA -0.117 4.352 4.470 -0.002 0.000 0.227 224 S C 2.066 176.737 174.600 0.117 0.000 1.026 224 S CA 1.521 59.793 58.200 0.120 0.000 0.981 224 S CB -0.241 63.049 63.200 0.150 0.000 0.818 224 S HN 0.639 nan 8.310 nan 0.000 0.472 225 R N 1.098 121.626 120.500 0.048 0.000 2.119 225 R HA 0.106 4.445 4.340 -0.002 0.000 0.222 225 R C 1.280 177.755 176.300 0.292 0.000 1.088 225 R CA 1.252 57.366 56.100 0.023 0.000 0.984 225 R CB -0.562 29.840 30.300 0.170 0.000 0.884 225 R HN 0.390 nan 8.270 nan 0.000 0.447 226 G N -1.090 107.801 108.800 0.152 0.000 2.132 226 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.228 226 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.228 226 G C 0.892 175.917 174.900 0.209 0.000 1.000 226 G CA 0.445 45.608 45.100 0.104 0.000 0.693 226 G HN 0.529 nan 8.290 nan 0.000 0.515 227 C N -2.123 117.286 119.300 0.182 0.000 2.518 227 C HA 0.645 5.104 4.460 -0.002 0.000 0.283 227 C C 1.475 176.439 174.990 -0.043 0.000 1.351 227 C CA 0.015 59.059 59.018 0.044 0.000 1.745 227 C CB -0.201 27.619 27.740 0.133 0.000 2.107 227 C HN 2.038 nan 8.230 nan 0.000 0.502 228 V N 1.016 120.924 119.914 -0.011 0.000 3.346 228 V HA -0.023 4.096 4.120 -0.002 0.000 0.477 228 V C -0.804 175.261 176.094 -0.047 0.000 0.682 228 V CA 0.576 62.855 62.300 -0.035 0.000 2.016 228 V CB -0.762 31.028 31.823 -0.056 0.000 2.468 228 V HN 0.572 nan 8.190 nan 0.000 0.500 229 V N 8.562 128.454 119.914 -0.037 0.000 2.384 229 V HA 0.543 4.662 4.120 -0.002 0.000 0.287 229 V C 0.313 176.373 176.094 -0.057 0.000 1.020 229 V CA -0.354 61.920 62.300 -0.043 0.000 0.850 229 V CB 1.912 33.716 31.823 -0.031 0.000 0.987 229 V HN 0.649 nan 8.190 nan 0.000 0.436 230 I N 4.857 125.374 120.570 -0.087 0.000 2.307 230 I HA 0.615 4.784 4.170 -0.002 0.000 0.287 230 I C 0.460 176.523 176.117 -0.090 0.000 1.054 230 I CA -0.183 61.047 61.300 -0.117 0.000 1.218 230 I CB 1.173 39.053 38.000 -0.201 0.000 1.398 230 I HN 0.646 nan 8.210 nan 0.000 0.475 231 A N 4.565 127.358 122.820 -0.046 0.000 2.303 231 A HA 0.573 4.892 4.320 -0.002 0.000 0.320 231 A C -0.049 177.537 177.584 0.003 0.000 1.192 231 A CA -0.445 51.594 52.037 0.003 0.000 0.821 231 A CB 1.344 20.375 19.000 0.052 0.000 1.188 231 A HN 0.567 nan 8.150 nan 0.000 0.492 232 S N 1.266 116.975 115.700 0.015 0.000 2.548 232 S HA 0.476 4.945 4.470 -0.002 0.000 0.277 232 S C -0.641 173.997 174.600 0.063 0.000 1.315 232 S CA -0.204 58.011 58.200 0.026 0.000 1.050 232 S CB 0.239 63.459 63.200 0.033 0.000 0.918 232 S HN 1.094 nan 8.310 nan 0.000 0.497 233 L N 5.722 126.986 121.223 0.068 0.000 2.492 233 L HA 0.539 4.878 4.340 -0.002 0.000 0.258 233 L C -1.007 175.909 176.870 0.076 0.000 1.028 233 L CA -0.287 54.598 54.840 0.075 0.000 0.900 233 L CB 1.073 43.177 42.059 0.075 0.000 1.191 233 L HN 0.630 nan 8.230 nan 0.000 0.459 234 N N 5.835 124.575 118.700 0.067 0.000 2.420 234 N HA 0.415 5.154 4.740 -0.002 0.000 0.249 234 N C -2.434 173.105 175.510 0.048 0.000 1.033 234 N CA -1.650 51.437 53.050 0.063 0.000 0.944 234 N CB 1.097 39.615 38.487 0.052 0.000 1.113 234 N HN 0.358 nan 8.380 nan 0.000 0.502 235 P HA 0.000 nan 4.420 nan 0.000 0.264 235 P C 0.510 177.825 177.300 0.025 0.000 1.236 235 P CA 0.041 63.163 63.100 0.037 0.000 0.811 235 P CB 0.714 32.435 31.700 0.035 0.000 0.840 236 T N 1.541 116.108 114.554 0.021 0.000 2.995 236 T HA -0.021 4.328 4.350 -0.002 0.000 0.269 236 T C 0.900 175.605 174.700 0.009 0.000 1.091 236 T CA 0.655 62.761 62.100 0.010 0.000 1.128 236 T CB -0.141 68.729 68.868 0.004 0.000 0.891 236 T HN 0.365 nan 8.240 nan 0.000 0.492 237 S N 1.713 117.422 115.700 0.015 0.000 2.611 237 S HA 0.106 4.575 4.470 -0.002 0.000 0.252 237 S C 0.543 175.149 174.600 0.009 0.000 1.369 237 S CA -0.517 57.690 58.200 0.013 0.000 0.975 237 S CB -0.048 63.162 63.200 0.018 0.000 0.937 237 S HN 0.691 nan 8.310 nan 0.000 0.584 238 N N 0.588 119.292 118.700 0.007 0.000 2.174 238 N HA -0.072 4.667 4.740 -0.002 0.000 0.215 238 N C -0.457 175.056 175.510 0.005 0.000 1.322 238 N CA 0.161 53.214 53.050 0.004 0.000 0.880 238 N CB 0.097 38.586 38.487 0.004 0.000 1.090 238 N HN 0.550 nan 8.380 nan 0.000 0.436 239 D N -0.673 119.728 120.400 0.001 0.000 2.894 239 D HA 0.120 4.759 4.640 -0.002 0.000 0.273 239 D C -0.277 176.022 176.300 -0.002 0.000 1.328 239 D CA -0.030 53.970 54.000 -0.000 0.000 0.845 239 D CB 0.006 40.804 40.800 -0.003 0.000 1.072 239 D HN 0.361 nan 8.370 nan 0.000 0.484 240 D N -0.267 120.134 120.400 0.000 0.000 2.562 240 D HA 0.114 4.753 4.640 -0.002 0.000 0.271 240 D C 0.262 176.562 176.300 -0.000 0.000 1.198 240 D CA -0.058 53.941 54.000 -0.000 0.000 1.071 240 D CB 0.721 41.522 40.800 0.001 0.000 1.011 240 D HN -0.178 nan 8.370 nan 0.000 0.327 241 K N -0.368 120.033 120.400 0.002 0.000 2.564 241 K HA 0.273 4.591 4.320 -0.002 0.000 0.205 241 K C 0.751 177.355 176.600 0.007 0.000 1.053 241 K CA -0.091 56.198 56.287 0.003 0.000 1.072 241 K CB 0.507 33.008 32.500 0.002 0.000 0.822 241 K HN 0.137 nan 8.250 nan 0.000 0.497 242 I N 0.142 120.717 120.570 0.009 0.000 2.876 242 I HA -0.132 4.037 4.170 -0.002 0.000 0.264 242 I C 1.693 177.819 176.117 0.016 0.000 1.204 242 I CA 0.605 61.913 61.300 0.013 0.000 1.485 242 I CB -0.082 37.926 38.000 0.013 0.000 1.103 242 I HN 0.016 nan 8.210 nan 0.000 0.446 243 V N -1.513 118.409 119.914 0.013 0.000 2.759 243 V HA -0.137 3.982 4.120 -0.002 0.000 0.256 243 V C 2.260 178.363 176.094 0.016 0.000 1.080 243 V CA 1.576 63.886 62.300 0.016 0.000 1.101 243 V CB -0.753 31.076 31.823 0.010 0.000 0.698 243 V HN 0.326 nan 8.190 nan 0.000 0.477 244 E N 1.047 121.254 120.200 0.013 0.000 2.112 244 E HA -0.060 4.289 4.350 -0.002 0.000 0.190 244 E C 1.767 178.378 176.600 0.018 0.000 0.979 244 E CA 1.283 57.690 56.400 0.012 0.000 0.814 244 E CB -0.415 29.290 29.700 0.008 0.000 0.762 244 E HN 0.569 nan 8.360 nan 0.000 0.460 245 L N -0.507 120.728 121.223 0.020 0.000 2.109 245 L HA -0.087 4.252 4.340 -0.002 0.000 0.207 245 L C 2.389 179.278 176.870 0.032 0.000 1.086 245 L CA 0.827 55.682 54.840 0.025 0.000 0.760 245 L CB -0.697 41.378 42.059 0.026 0.000 0.910 245 L HN 0.041 nan 8.230 nan 0.000 0.437 246 V N -0.165 119.769 119.914 0.033 0.000 2.261 246 V HA -0.332 3.787 4.120 -0.002 0.000 0.246 246 V C 2.601 178.718 176.094 0.038 0.000 1.047 246 V CA 1.969 64.293 62.300 0.039 0.000 1.015 246 V CB -0.609 31.238 31.823 0.040 0.000 0.642 246 V HN 0.479 nan 8.190 nan 0.000 0.446 247 K N -0.148 120.272 120.400 0.033 0.000 2.074 247 K HA -0.293 4.026 4.320 -0.002 0.000 0.209 247 K C 2.142 178.758 176.600 0.026 0.000 1.048 247 K CA 2.131 58.436 56.287 0.030 0.000 0.926 247 K CB -0.110 32.404 32.500 0.023 0.000 0.713 247 K HN 0.406 nan 8.250 nan 0.000 0.444 248 E N 0.203 120.418 120.200 0.025 0.000 2.038 248 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 248 E C 1.775 178.392 176.600 0.029 0.000 1.000 248 E CA 1.682 58.097 56.400 0.024 0.000 0.803 248 E CB -0.299 29.415 29.700 0.025 0.000 0.750 248 E HN 0.439 nan 8.360 nan 0.000 0.448 249 A N -0.165 122.677 122.820 0.037 0.000 1.933 249 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 249 A C 2.362 179.967 177.584 0.035 0.000 1.175 249 A CA 1.972 54.035 52.037 0.044 0.000 0.628 249 A CB -0.622 18.412 19.000 0.057 0.000 0.814 249 A HN 0.229 nan 8.150 nan 0.000 0.444 250 S N -0.582 115.138 115.700 0.034 0.000 2.355 250 S HA -0.136 4.333 4.470 -0.002 0.000 0.222 250 S C 2.066 176.676 174.600 0.017 0.000 1.031 250 S CA 1.307 59.524 58.200 0.029 0.000 0.993 250 S CB -0.309 62.912 63.200 0.035 0.000 0.859 250 S HN 0.616 nan 8.310 nan 0.000 0.453 251 R N 0.975 121.484 120.500 0.015 0.000 2.103 251 R HA -0.098 4.241 4.340 -0.002 0.000 0.242 251 R C 2.719 179.020 176.300 0.003 0.000 1.142 251 R CA 1.568 57.671 56.100 0.006 0.000 0.960 251 R CB -0.605 29.698 30.300 0.005 0.000 0.858 251 R HN 0.365 nan 8.270 nan 0.000 0.439 252 S N 0.522 116.228 115.700 0.010 0.000 2.382 252 S HA -0.117 4.352 4.470 -0.002 0.000 0.228 252 S C 1.026 175.626 174.600 0.001 0.000 1.027 252 S CA 1.597 59.803 58.200 0.009 0.000 0.991 252 S CB -0.089 63.123 63.200 0.020 0.000 0.823 252 S HN 0.370 nan 8.310 nan 0.000 0.469 253 N N 0.411 119.110 118.700 -0.002 0.000 2.214 253 N HA 0.303 5.042 4.740 -0.002 0.000 0.214 253 N C -0.947 174.556 175.510 -0.012 0.000 1.132 253 N CA -0.141 52.900 53.050 -0.015 0.000 0.856 253 N CB 1.024 39.493 38.487 -0.029 0.000 1.020 253 N HN 0.074 nan 8.380 nan 0.000 0.509 254 S N -1.133 114.562 115.700 -0.009 0.000 2.537 254 S HA 0.282 4.751 4.470 -0.002 0.000 0.301 254 S C 0.914 175.501 174.600 -0.022 0.000 1.092 254 S CA -0.685 57.508 58.200 -0.012 0.000 1.048 254 S CB 1.890 65.086 63.200 -0.006 0.000 1.053 254 S HN 0.091 nan 8.310 nan 0.000 0.501 255 T N 1.660 116.198 114.554 -0.027 0.000 2.937 255 T HA 0.110 4.459 4.350 -0.002 0.000 0.260 255 T C 0.479 175.149 174.700 -0.050 0.000 1.051 255 T CA 0.704 62.778 62.100 -0.044 0.000 1.141 255 T CB 0.096 68.938 68.868 -0.043 0.000 0.879 255 T HN 0.479 nan 8.240 nan 0.000 0.459 256 S N -0.000 115.682 115.700 -0.029 0.000 2.569 256 S HA 0.690 5.159 4.470 -0.002 0.000 0.280 256 S C -1.337 173.254 174.600 -0.014 0.000 1.111 256 S CA -0.781 57.404 58.200 -0.026 0.000 0.887 256 S CB 2.186 65.390 63.200 0.006 0.000 1.095 256 S HN 0.186 nan 8.310 nan 0.000 0.476 257 L N 2.281 123.495 121.223 -0.016 0.000 2.362 257 L HA 0.740 5.079 4.340 -0.002 0.000 0.271 257 L C -1.544 175.329 176.870 0.006 0.000 1.002 257 L CA -0.750 54.090 54.840 -0.000 0.000 0.818 257 L CB 1.863 43.923 42.059 0.001 0.000 1.298 257 L HN 0.437 nan 8.230 nan 0.000 0.420 258 V N 5.252 125.186 119.914 0.034 0.000 2.482 258 V HA 0.447 4.566 4.120 -0.002 0.000 0.295 258 V C -0.236 175.981 176.094 0.204 0.000 1.026 258 V CA -0.489 61.856 62.300 0.074 0.000 0.856 258 V CB 1.803 33.620 31.823 -0.009 0.000 1.001 258 V HN 0.577 nan 8.190 nan 0.000 0.424 259 I N 2.277 122.992 120.570 0.242 0.000 2.569 259 I HA 0.821 4.990 4.170 -0.002 0.000 0.296 259 I C 0.377 176.599 176.117 0.175 0.000 1.028 259 I CA -0.460 60.978 61.300 0.230 0.000 1.082 259 I CB 2.477 40.525 38.000 0.081 0.000 1.264 259 I HN 0.585 nan 8.210 nan 0.000 0.429 260 S N 3.486 119.119 115.700 -0.112 0.000 2.593 260 S HA 0.537 5.006 4.470 -0.002 0.000 0.269 260 S C 0.309 174.685 174.600 -0.374 0.000 1.334 260 S CA 0.048 57.809 58.200 -0.731 0.000 1.015 260 S CB 1.158 63.834 63.200 -0.874 0.000 0.912 260 S HN 0.926 nan 8.310 nan 0.000 0.541 261 T N -2.178 112.132 114.554 -0.406 0.000 2.807 261 T HA 0.484 4.833 4.350 -0.002 0.000 0.277 261 T C -0.066 174.514 174.700 -0.199 0.000 1.006 261 T CA -0.326 61.642 62.100 -0.220 0.000 1.006 261 T CB 0.712 69.488 68.868 -0.154 0.000 1.274 261 T HN 0.524 nan 8.240 nan 0.000 0.569 262 D N -0.284 120.041 120.400 -0.125 0.000 2.363 262 D HA 0.110 4.749 4.640 -0.002 0.000 0.220 262 D C 0.444 176.690 176.300 -0.090 0.000 0.994 262 D CA 0.042 53.984 54.000 -0.096 0.000 0.890 262 D CB -0.416 40.347 40.800 -0.063 0.000 0.906 262 D HN 0.314 nan 8.370 nan 0.000 0.530 263 V N 1.777 121.629 119.914 -0.103 0.000 2.383 263 V HA 0.105 4.224 4.120 -0.002 0.000 0.275 263 V C -0.141 175.892 176.094 -0.101 0.000 1.036 263 V CA -0.978 61.276 62.300 -0.076 0.000 0.889 263 V CB 1.065 32.859 31.823 -0.049 0.000 0.985 263 V HN -0.033 nan 8.190 nan 0.000 0.459 264 D N 4.103 124.466 120.400 -0.061 0.000 2.583 264 D HA 0.289 4.928 4.640 -0.002 0.000 0.232 264 D C 1.318 177.602 176.300 -0.026 0.000 1.128 264 D CA 1.907 55.882 54.000 -0.042 0.000 0.859 264 D CB 0.658 41.466 40.800 0.012 0.000 1.169 264 D HN 0.977 nan 8.370 nan 0.000 0.481 265 G N 2.149 110.929 108.800 -0.034 0.000 2.189 265 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.267 265 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.267 265 G C 0.364 175.296 174.900 0.053 0.000 0.975 265 G CA 0.528 45.653 45.100 0.043 0.000 0.644 265 G HN 0.609 nan 8.290 nan 0.000 0.537 266 E N -0.626 119.502 120.200 -0.120 0.000 2.204 266 E HA 0.596 4.945 4.350 -0.002 0.000 0.276 266 E C -0.698 175.739 176.600 -0.271 0.000 0.974 266 E CA -1.109 55.257 56.400 -0.057 0.000 0.815 266 E CB 0.814 30.486 29.700 -0.046 0.000 1.119 266 E HN 0.270 nan 8.360 nan 0.000 0.393 267 W N 1.593 122.873 121.300 -0.032 0.000 3.033 267 W HA 0.332 4.991 4.660 -0.001 0.000 0.336 267 W C -0.632 175.848 176.519 -0.066 0.000 1.173 267 W CA -0.620 56.698 57.345 -0.044 0.000 1.185 267 W CB 1.624 31.054 29.460 -0.050 0.000 1.425 267 W HN 0.394 nan 8.180 nan 0.000 0.536 268 Q N 1.206 121.095 119.800 0.147 0.000 2.316 268 Q HA 0.647 4.986 4.340 -0.002 0.000 0.264 268 Q C -1.247 174.731 176.000 -0.036 0.000 0.987 268 Q CA -0.630 55.181 55.803 0.013 0.000 0.852 268 Q CB 1.983 30.717 28.738 -0.007 0.000 1.287 268 Q HN 0.370 nan 8.270 nan 0.000 0.448 269 V N 5.249 125.033 119.914 -0.216 0.000 2.347 269 V HA 0.376 4.495 4.120 -0.002 0.000 0.280 269 V C -0.790 175.167 176.094 -0.228 0.000 1.021 269 V CA -0.668 61.466 62.300 -0.277 0.000 0.847 269 V CB 1.086 32.539 31.823 -0.618 0.000 0.990 269 V HN 0.619 nan 8.190 nan 0.000 0.444 270 L N 4.835 125.988 121.223 -0.116 0.000 2.305 270 L HA 0.645 4.984 4.340 -0.002 0.000 0.284 270 L C 0.276 177.093 176.870 -0.087 0.000 1.013 270 L CA 0.174 54.961 54.840 -0.089 0.000 0.819 270 L CB 1.957 43.983 42.059 -0.055 0.000 1.227 270 L HN 0.591 nan 8.230 nan 0.000 0.417 271 T N 2.378 116.865 114.554 -0.112 0.000 2.807 271 T HA 0.517 4.866 4.350 -0.002 0.000 0.279 271 T C -0.065 174.507 174.700 -0.214 0.000 0.993 271 T CA -0.773 61.234 62.100 -0.155 0.000 0.970 271 T CB 1.264 70.014 68.868 -0.197 0.000 0.950 271 T HN 0.355 nan 8.240 nan 0.000 0.441 272 R N 1.767 122.145 120.500 -0.205 0.000 2.202 272 R HA 0.312 4.651 4.340 -0.002 0.000 0.334 272 R C 1.413 177.494 176.300 -0.366 0.000 1.036 272 R CA -0.311 55.661 56.100 -0.214 0.000 0.878 272 R CB 0.482 30.702 30.300 -0.134 0.000 1.067 272 R HN 0.797 nan 8.270 nan 0.000 0.457 273 T N -0.908 113.354 114.554 -0.486 0.000 3.100 273 T HA 0.244 4.593 4.350 -0.002 0.000 0.253 273 T C 0.862 175.317 174.700 -0.409 0.000 1.118 273 T CA 0.221 61.842 62.100 -0.799 0.000 1.058 273 T CB 0.392 68.643 68.868 -1.028 0.000 0.953 273 T HN 0.713 nan 8.240 nan 0.000 0.515 274 G N 0.574 109.237 108.800 -0.229 0.000 2.352 274 G HA2 0.229 4.188 3.960 -0.002 0.000 0.302 274 G HA3 0.229 4.188 3.960 -0.002 0.000 0.302 274 G C -1.570 173.290 174.900 -0.066 0.000 1.370 274 G CA -0.965 44.062 45.100 -0.121 0.000 0.918 274 G HN 0.310 nan 8.290 nan 0.000 0.610 275 E N 0.148 120.327 120.200 -0.035 0.000 2.614 275 E HA 0.344 4.693 4.350 -0.002 0.000 0.245 275 E C 1.533 178.142 176.600 0.015 0.000 1.039 275 E CA 1.407 57.805 56.400 -0.003 0.000 0.948 275 E CB -0.365 29.342 29.700 0.012 0.000 0.937 275 E HN 2.251 nan 8.360 nan 0.000 0.498 276 G N 3.945 112.760 108.800 0.024 0.000 2.196 276 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.268 276 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.268 276 G C 0.315 175.238 174.900 0.038 0.000 0.975 276 G CA 0.625 45.752 45.100 0.045 0.000 0.648 276 G HN 0.479 nan 8.290 nan 0.000 0.538 277 L N -0.554 120.680 121.223 0.018 0.000 2.469 277 L HA 0.433 4.772 4.340 -0.002 0.000 0.253 277 L C 1.250 178.124 176.870 0.007 0.000 1.143 277 L CA -0.876 53.985 54.840 0.036 0.000 0.804 277 L CB 0.391 42.470 42.059 0.034 0.000 1.214 277 L HN 0.164 nan 8.230 nan 0.000 0.476 278 Q N 0.563 120.383 119.800 0.034 0.000 2.330 278 Q HA 0.096 4.435 4.340 -0.002 0.000 0.279 278 Q C -0.720 175.245 176.000 -0.058 0.000 1.024 278 Q CA 0.179 55.989 55.803 0.010 0.000 0.900 278 Q CB 0.687 29.459 28.738 0.056 0.000 1.221 278 Q HN 0.337 nan 8.270 nan 0.000 0.396 279 R N 2.912 123.380 120.500 -0.054 0.000 2.308 279 R HA 0.371 4.710 4.340 -0.002 0.000 0.305 279 R C -0.496 175.762 176.300 -0.069 0.000 1.053 279 R CA -0.272 55.777 56.100 -0.086 0.000 0.957 279 R CB 0.592 30.856 30.300 -0.060 0.000 1.022 279 R HN 0.485 nan 8.270 nan 0.000 0.461 280 L N 0.851 122.014 121.223 -0.101 0.000 2.332 280 L HA 0.576 4.915 4.340 -0.002 0.000 0.269 280 L C 0.353 177.202 176.870 -0.036 0.000 1.016 280 L CA -0.738 54.074 54.840 -0.047 0.000 0.809 280 L CB 2.073 44.106 42.059 -0.043 0.000 1.280 280 L HN 0.540 nan 8.230 nan 0.000 0.447 281 T N 0.383 114.939 114.554 0.003 0.000 2.933 281 T HA 0.547 4.896 4.350 -0.002 0.000 0.305 281 T C -1.353 173.365 174.700 0.031 0.000 1.092 281 T CA -0.484 61.602 62.100 -0.023 0.000 1.008 281 T CB 0.903 69.756 68.868 -0.026 0.000 1.102 281 T HN 0.860 nan 8.240 nan 0.000 0.469 282 H N 0.536 119.526 119.070 -0.135 0.000 3.017 282 H HA 0.623 5.178 4.556 -0.002 0.000 0.346 282 H C -1.562 173.699 175.328 -0.112 0.000 1.286 282 H CA -0.655 55.280 56.048 -0.189 0.000 1.120 282 H CB 1.575 30.992 29.762 -0.575 0.000 1.860 282 H HN 0.573 nan 8.280 nan 0.000 0.542 283 T N 1.356 115.938 114.554 0.047 0.000 2.888 283 T HA 0.488 4.837 4.350 -0.002 0.000 0.284 283 T C -1.029 173.758 174.700 0.145 0.000 1.017 283 T CA -0.625 61.505 62.100 0.050 0.000 1.022 283 T CB 0.710 69.622 68.868 0.073 0.000 1.013 283 T HN 0.309 nan 8.240 nan 0.000 0.465 284 L N 4.569 125.881 121.223 0.148 0.000 2.341 284 L HA 0.542 4.881 4.340 -0.002 0.000 0.278 284 L C -0.457 176.524 176.870 0.185 0.000 1.005 284 L CA -0.450 54.509 54.840 0.197 0.000 0.818 284 L CB 1.901 44.069 42.059 0.183 0.000 1.259 284 L HN 0.570 nan 8.230 nan 0.000 0.418 285 Q N 2.266 122.152 119.800 0.143 0.000 2.282 285 Q HA 0.749 5.088 4.340 -0.002 0.000 0.260 285 Q C -0.168 175.742 176.000 -0.150 0.000 0.964 285 Q CA -0.422 55.434 55.803 0.088 0.000 0.880 285 Q CB 2.148 31.004 28.738 0.197 0.000 1.286 285 Q HN 0.746 nan 8.270 nan 0.000 0.445 286 T N -1.943 112.487 114.554 -0.207 0.000 2.865 286 T HA 0.871 5.220 4.350 -0.002 0.000 0.294 286 T C -0.521 173.960 174.700 -0.365 0.000 1.119 286 T CA -0.740 61.109 62.100 -0.418 0.000 1.007 286 T CB 1.791 70.549 68.868 -0.184 0.000 1.225 286 T HN 0.571 nan 8.240 nan 0.000 0.515 287 S N 0.001 115.492 115.700 -0.348 0.000 2.550 287 S HA 0.643 5.112 4.470 -0.002 0.000 0.270 287 S C -1.773 172.739 174.600 -0.147 0.000 1.145 287 S CA -1.016 57.116 58.200 -0.113 0.000 0.852 287 S CB 0.698 63.990 63.200 0.154 0.000 1.119 287 S HN 0.722 nan 8.310 nan 0.000 0.465 288 Y N 0.760 121.098 120.300 0.063 0.000 2.307 288 Y HA 0.696 5.245 4.550 -0.002 0.000 0.324 288 Y C 1.266 177.194 175.900 0.046 0.000 1.238 288 Y CA 0.770 58.901 58.100 0.052 0.000 1.280 288 Y CB 1.407 39.895 38.460 0.048 0.000 1.248 288 Y HN 1.119 nan 8.280 nan 0.000 0.508 289 G N 0.408 109.338 108.800 0.217 0.000 3.122 289 G HA2 0.289 4.248 3.960 -0.002 0.000 0.180 289 G HA3 0.289 4.248 3.960 -0.002 0.000 0.180 289 G C -1.122 173.818 174.900 0.066 0.000 1.279 289 G CA -0.807 44.361 45.100 0.112 0.000 0.987 289 G HN 0.540 nan 8.290 nan 0.000 0.589 290 E N -0.196 119.989 120.200 -0.025 0.000 2.398 290 E HA 0.141 4.490 4.350 -0.002 0.000 0.263 290 E C -0.182 176.346 176.600 -0.121 0.000 1.046 290 E CA -0.280 56.006 56.400 -0.190 0.000 0.908 290 E CB 0.108 29.595 29.700 -0.354 0.000 0.963 290 E HN 0.552 nan 8.360 nan 0.000 0.431 291 H N 2.027 121.117 119.070 0.033 0.000 2.741 291 H HA -0.171 4.384 4.556 -0.002 0.000 0.305 291 H C 0.228 175.581 175.328 0.041 0.000 1.169 291 H CA 0.857 56.919 56.048 0.023 0.000 1.144 291 H CB -2.136 27.636 29.762 0.017 0.000 1.397 291 H HN 0.582 nan 8.280 nan 0.000 0.409 292 S N -2.976 112.805 115.700 0.134 0.000 3.476 292 S HA -0.184 4.285 4.470 -0.002 0.000 0.309 292 S C 0.802 175.594 174.600 0.319 0.000 1.222 292 S CA 0.695 59.005 58.200 0.184 0.000 0.922 292 S CB -1.284 61.957 63.200 0.068 0.000 1.023 292 S HN 0.389 nan 8.310 nan 0.000 0.591 293 V N 1.791 121.840 119.914 0.226 0.000 2.521 293 V HA 0.286 4.405 4.120 -0.002 0.000 0.286 293 V C 0.348 176.528 176.094 0.142 0.000 1.034 293 V CA -0.091 62.304 62.300 0.158 0.000 1.045 293 V CB 1.134 33.023 31.823 0.109 0.000 0.974 293 V HN 0.429 nan 8.190 nan 0.000 0.480 294 L N 5.949 127.198 121.223 0.044 0.000 2.307 294 L HA 0.574 4.913 4.340 -0.002 0.000 0.282 294 L C 0.287 177.095 176.870 -0.103 0.000 1.051 294 L CA 0.732 55.486 54.840 -0.145 0.000 0.804 294 L CB 1.814 43.697 42.059 -0.293 0.000 1.197 294 L HN 0.700 nan 8.230 nan 0.000 0.431 295 T N 5.803 120.289 114.554 -0.113 0.000 2.807 295 T HA 0.542 4.891 4.350 -0.002 0.000 0.279 295 T C -0.183 174.442 174.700 -0.126 0.000 0.993 295 T CA -0.209 61.863 62.100 -0.047 0.000 0.970 295 T CB 0.894 69.799 68.868 0.060 0.000 0.950 295 T HN 0.381 nan 8.240 nan 0.000 0.441 296 I N 4.326 124.880 120.570 -0.028 0.000 2.312 296 I HA 0.206 4.375 4.170 -0.002 0.000 0.291 296 I C 0.335 176.538 176.117 0.144 0.000 1.031 296 I CA -0.851 60.452 61.300 0.004 0.000 1.293 296 I CB 0.479 38.569 38.000 0.149 0.000 1.403 296 I HN 0.533 nan 8.210 nan 0.000 0.484 297 H N 5.090 124.228 119.070 0.114 0.000 2.815 297 H HA 0.165 4.720 4.556 -0.002 0.000 0.350 297 H C 0.582 175.932 175.328 0.038 0.000 1.080 297 H CA -0.048 56.044 56.048 0.072 0.000 1.433 297 H CB 0.832 30.628 29.762 0.057 0.000 1.432 297 H HN 0.581 nan 8.280 nan 0.000 0.592 298 T N 0.854 115.462 114.554 0.089 0.000 3.422 298 T HA 0.057 4.406 4.350 -0.002 0.000 0.192 298 T C 1.038 175.711 174.700 -0.046 0.000 0.857 298 T CA 0.127 62.173 62.100 -0.090 0.000 1.400 298 T CB 0.268 68.972 68.868 -0.273 0.000 1.864 298 T HN 0.482 nan 8.240 nan 0.000 0.415 299 S N 0.000 115.660 115.700 -0.066 0.000 2.498 299 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 299 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 299 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517