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 1w4c_1_D 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 HSVLTIHTSK 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 0.000 176.191 176.300 -0.181 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.179 0.000 1.302 2 I N -0.636 119.809 120.570 -0.208 0.000 2.499 2 I HA 0.621 4.791 4.170 -0.000 0.000 0.296 2 I C -1.079 174.823 176.117 -0.359 0.000 0.992 2 I CA -0.397 60.804 61.300 -0.165 0.000 1.297 2 I CB 1.206 39.159 38.000 -0.078 0.000 1.410 2 I HN 0.586 nan 8.210 nan 0.000 0.507 3 H N 5.869 124.884 119.070 -0.090 0.000 2.569 3 H HA 0.582 5.138 4.556 -0.000 0.000 0.357 3 H C -0.816 174.241 175.328 -0.452 0.000 1.153 3 H CA -0.630 55.256 56.048 -0.271 0.000 1.193 3 H CB 2.531 32.113 29.762 -0.299 0.000 1.602 3 H HN 0.519 nan 8.280 nan 0.000 0.523 4 L N 2.573 123.553 121.223 -0.406 0.000 2.331 4 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 4 L C -1.040 175.518 176.870 -0.521 0.000 1.022 4 L CA -0.755 53.886 54.840 -0.331 0.000 0.812 4 L CB 0.935 42.910 42.059 -0.139 0.000 1.257 4 L HN 0.479 nan 8.230 nan 0.000 0.435 5 Y N -0.483 119.874 120.300 0.095 0.000 2.597 5 Y HA 0.462 5.011 4.550 -0.000 0.000 0.340 5 Y C -0.773 175.168 175.900 0.068 0.000 1.097 5 Y CA -1.436 56.729 58.100 0.109 0.000 1.037 5 Y CB 1.800 40.361 38.460 0.169 0.000 1.305 5 Y HN 0.641 nan 8.280 nan 0.000 0.463 6 D N -0.654 119.910 120.400 0.274 0.000 2.566 6 D HA 0.598 5.238 4.640 -0.000 0.000 0.254 6 D C 0.622 177.026 176.300 0.173 0.000 1.090 6 D CA -0.479 53.614 54.000 0.156 0.000 1.034 6 D CB 1.013 41.878 40.800 0.108 0.000 1.434 6 D HN 0.610 nan 8.370 nan 0.000 0.509 7 A N 0.242 123.130 122.820 0.113 0.000 1.927 7 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 7 A C 1.803 179.479 177.584 0.154 0.000 1.185 7 A CA 1.907 54.020 52.037 0.126 0.000 0.639 7 A CB -0.799 18.247 19.000 0.077 0.000 0.820 7 A HN 0.572 nan 8.150 nan 0.000 0.451 8 K N -0.111 120.361 120.400 0.120 0.000 2.001 8 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 8 K C 2.516 179.186 176.600 0.116 0.000 1.048 8 K CA 1.657 58.003 56.287 0.098 0.000 0.932 8 K CB -0.308 32.237 32.500 0.074 0.000 0.715 8 K HN 0.675 nan 8.250 nan 0.000 0.437 9 S N 0.968 116.768 115.700 0.167 0.000 2.382 9 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 9 S C 1.938 176.657 174.600 0.199 0.000 1.027 9 S CA 0.942 59.268 58.200 0.210 0.000 0.991 9 S CB -0.601 62.780 63.200 0.301 0.000 0.823 9 S HN 0.288 nan 8.310 nan 0.000 0.469 10 F N 3.089 123.055 119.950 0.025 0.000 2.146 10 F HA 0.139 4.666 4.527 -0.000 0.000 0.298 10 F C 2.554 178.280 175.800 -0.125 0.000 1.096 10 F CA 0.668 58.552 58.000 -0.193 0.000 1.275 10 F CB -0.968 37.922 39.000 -0.182 0.000 1.008 10 F HN 0.276 nan 8.300 nan 0.000 0.480 11 A N 0.232 123.018 122.820 -0.057 0.000 1.933 11 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 11 A C 2.287 179.774 177.584 -0.162 0.000 1.175 11 A CA 1.835 53.792 52.037 -0.132 0.000 0.628 11 A CB -0.672 18.323 19.000 -0.010 0.000 0.814 11 A HN 0.447 nan 8.150 nan 0.000 0.444 12 K N -0.957 119.390 120.400 -0.089 0.000 2.057 12 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 12 K C 1.960 178.500 176.600 -0.100 0.000 1.050 12 K CA 1.332 57.582 56.287 -0.062 0.000 0.935 12 K CB -0.394 32.104 32.500 -0.003 0.000 0.715 12 K HN 0.416 nan 8.250 nan 0.000 0.439 13 L N 1.622 122.747 121.223 -0.164 0.000 1.989 13 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 13 L C 2.159 178.887 176.870 -0.236 0.000 1.071 13 L CA 1.736 56.459 54.840 -0.193 0.000 0.749 13 L CB -0.322 41.552 42.059 -0.309 0.000 0.890 13 L HN 0.035 nan 8.230 nan 0.000 0.431 14 R N -0.049 120.204 120.500 -0.411 0.000 2.105 14 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 14 R C 2.190 178.429 176.300 -0.101 0.000 1.135 14 R CA 1.368 57.282 56.100 -0.310 0.000 0.967 14 R CB -1.181 28.854 30.300 -0.442 0.000 0.861 14 R HN 0.600 nan 8.270 nan 0.000 0.442 15 A N 0.878 123.640 122.820 -0.097 0.000 1.898 15 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 15 A C 2.382 180.007 177.584 0.069 0.000 1.181 15 A CA 1.680 53.707 52.037 -0.017 0.000 0.620 15 A CB -0.519 18.454 19.000 -0.044 0.000 0.819 15 A HN 0.337 nan 8.150 nan 0.000 0.442 16 A N -0.538 122.301 122.820 0.031 0.000 1.902 16 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 16 A C 2.123 179.773 177.584 0.109 0.000 1.181 16 A CA 1.696 53.772 52.037 0.066 0.000 0.623 16 A CB -0.599 18.423 19.000 0.037 0.000 0.818 16 A HN 0.652 nan 8.150 nan 0.000 0.443 17 Q N -2.051 117.796 119.800 0.079 0.000 2.084 17 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 17 Q C 2.021 178.105 176.000 0.140 0.000 0.978 17 Q CA 1.791 57.643 55.803 0.083 0.000 0.844 17 Q CB -0.388 28.361 28.738 0.018 0.000 0.898 17 Q HN 0.821 nan 8.270 nan 0.000 0.426 18 Y N 0.930 121.272 120.300 0.070 0.000 2.181 18 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 18 Y C 2.228 178.269 175.900 0.235 0.000 1.146 18 Y CA 1.437 59.645 58.100 0.180 0.000 1.164 18 Y CB -0.291 38.241 38.460 0.121 0.000 0.982 18 Y HN 0.099 nan 8.280 nan 0.000 0.515 19 A N 0.262 123.275 122.820 0.322 0.000 1.930 19 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 19 A C 2.376 180.036 177.584 0.126 0.000 1.175 19 A CA 1.501 53.671 52.037 0.221 0.000 0.627 19 A CB -1.421 17.685 19.000 0.175 0.000 0.815 19 A HN 0.576 nan 8.150 nan 0.000 0.443 20 A N -1.712 121.190 122.820 0.137 0.000 2.024 20 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 20 A C 1.910 179.518 177.584 0.041 0.000 1.164 20 A CA 1.739 53.859 52.037 0.138 0.000 0.643 20 A CB -0.508 18.597 19.000 0.174 0.000 0.806 20 A HN 0.738 nan 8.150 nan 0.000 0.451 21 F N -1.617 118.233 119.950 -0.167 0.000 2.419 21 F HA 0.154 4.681 4.527 -0.000 0.000 0.283 21 F C 2.338 177.931 175.800 -0.347 0.000 1.044 21 F CA 0.998 58.811 58.000 -0.312 0.000 1.376 21 F CB -0.014 38.682 39.000 -0.505 0.000 1.131 21 F HN 0.265 nan 8.300 nan 0.000 0.585 22 H N -0.827 118.104 119.070 -0.230 0.000 2.403 22 H HA 0.028 4.584 4.556 -0.000 0.000 0.298 22 H C 1.995 177.227 175.328 -0.161 0.000 1.059 22 H CA 2.071 57.959 56.048 -0.266 0.000 1.363 22 H CB -0.375 29.197 29.762 -0.317 0.000 1.410 22 H HN 0.381 nan 8.280 nan 0.000 0.528 23 T N -2.479 112.102 114.554 0.045 0.000 2.964 23 T HA 0.048 4.398 4.350 -0.000 0.000 0.249 23 T C 0.573 175.280 174.700 0.012 0.000 1.000 23 T CA -0.364 61.760 62.100 0.041 0.000 0.992 23 T CB 0.222 69.145 68.868 0.093 0.000 1.087 23 T HN -0.116 nan 8.240 nan 0.000 0.489 24 D N 2.672 123.081 120.400 0.014 0.000 2.406 24 D HA 0.467 5.107 4.640 -0.000 0.000 0.234 24 D C 0.283 176.584 176.300 0.002 0.000 1.196 24 D CA 0.356 54.372 54.000 0.027 0.000 0.881 24 D CB 0.528 41.368 40.800 0.068 0.000 1.205 24 D HN 0.591 nan 8.370 nan 0.000 0.453 25 A N 2.423 125.256 122.820 0.021 0.000 2.450 25 A HA 0.371 4.691 4.320 -0.000 0.000 0.255 25 A C -2.155 175.444 177.584 0.024 0.000 1.096 25 A CA -1.136 50.910 52.037 0.016 0.000 0.778 25 A CB -0.057 18.960 19.000 0.028 0.000 1.031 25 A HN 0.312 nan 8.150 nan 0.000 0.494 26 P HA 0.162 nan 4.420 nan 0.000 0.260 26 P C 1.097 178.428 177.300 0.051 0.000 1.172 26 P CA 2.122 65.226 63.100 0.006 0.000 0.760 26 P CB 0.479 32.178 31.700 -0.002 0.000 0.773 27 G N 2.820 111.669 108.800 0.082 0.000 2.179 27 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 27 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 27 G C 1.300 176.330 174.900 0.216 0.000 0.977 27 G CA 0.582 45.767 45.100 0.142 0.000 0.641 27 G HN 0.556 nan 8.290 nan 0.000 0.533 28 S N -1.200 114.608 115.700 0.179 0.000 2.402 28 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 28 S C 1.856 176.595 174.600 0.232 0.000 1.021 28 S CA 1.390 59.692 58.200 0.169 0.000 0.974 28 S CB -0.442 62.823 63.200 0.108 0.000 0.800 28 S HN 0.753 nan 8.310 nan 0.000 0.484 29 W N 1.778 123.125 121.300 0.079 0.000 2.358 29 W HA -0.112 4.548 4.660 -0.000 0.000 0.303 29 W C 1.884 178.477 176.519 0.122 0.000 1.208 29 W CA 0.970 58.360 57.345 0.075 0.000 1.274 29 W CB -0.792 28.699 29.460 0.050 0.000 1.138 29 W HN 0.374 nan 8.180 nan 0.000 0.515 30 F N 2.334 122.481 119.950 0.328 0.000 2.069 30 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 30 F C 2.089 177.947 175.800 0.096 0.000 1.113 30 F CA 2.620 60.736 58.000 0.193 0.000 1.214 30 F CB -0.821 38.252 39.000 0.123 0.000 0.978 30 F HN -0.266 nan 8.300 nan 0.000 0.474 31 D N -0.984 119.498 120.400 0.136 0.000 2.123 31 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 31 D C 2.321 178.555 176.300 -0.109 0.000 0.992 31 D CA 1.628 55.619 54.000 -0.016 0.000 0.833 31 D CB -0.751 40.102 40.800 0.089 0.000 0.954 31 D HN 0.484 nan 8.370 nan 0.000 0.455 32 H N 0.476 119.459 119.070 -0.145 0.000 2.357 32 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 32 H C 1.848 177.008 175.328 -0.280 0.000 1.082 32 H CA 2.208 58.126 56.048 -0.218 0.000 1.342 32 H CB 0.168 29.760 29.762 -0.284 0.000 1.389 32 H HN 0.224 nan 8.280 nan 0.000 0.511 33 T N -2.066 112.333 114.554 -0.258 0.000 2.951 33 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 33 T C 2.325 176.771 174.700 -0.422 0.000 1.073 33 T CA 1.095 62.988 62.100 -0.344 0.000 1.134 33 T CB -0.401 68.309 68.868 -0.263 0.000 0.884 33 T HN 0.121 nan 8.240 nan 0.000 0.479 34 S N 1.390 116.801 115.700 -0.482 0.000 2.368 34 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 34 S C 2.409 176.819 174.600 -0.315 0.000 1.030 34 S CA 1.160 59.090 58.200 -0.450 0.000 0.999 34 S CB -1.105 61.797 63.200 -0.496 0.000 0.844 34 S HN 0.774 nan 8.310 nan 0.000 0.459 35 G N 1.374 109.982 108.800 -0.319 0.000 2.459 35 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 35 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 35 G C 1.481 176.213 174.900 -0.281 0.000 1.183 35 G CA 1.183 46.116 45.100 -0.278 0.000 0.776 35 G HN 0.419 nan 8.290 nan 0.000 0.552 36 V N 1.000 120.692 119.914 -0.370 0.000 2.287 36 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 36 V C 2.947 178.920 176.094 -0.201 0.000 1.053 36 V CA 1.672 63.797 62.300 -0.291 0.000 1.027 36 V CB -0.518 31.111 31.823 -0.324 0.000 0.646 36 V HN 0.347 nan 8.190 nan 0.000 0.447 37 L N -0.299 120.796 121.223 -0.214 0.000 2.083 37 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 37 L C 2.563 179.370 176.870 -0.105 0.000 1.083 37 L CA 1.685 56.439 54.840 -0.143 0.000 0.752 37 L CB -0.648 41.319 42.059 -0.154 0.000 0.899 37 L HN 0.409 nan 8.230 nan 0.000 0.433 38 E N -0.354 119.769 120.200 -0.127 0.000 2.265 38 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 38 E C 2.139 178.693 176.600 -0.077 0.000 0.996 38 E CA 1.320 57.664 56.400 -0.095 0.000 0.832 38 E CB -0.072 29.566 29.700 -0.104 0.000 0.756 38 E HN 0.520 nan 8.360 nan 0.000 0.491 39 S N 0.240 115.886 115.700 -0.089 0.000 2.561 39 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 39 S C 0.929 175.501 174.600 -0.046 0.000 0.977 39 S CA -0.300 57.859 58.200 -0.069 0.000 0.926 39 S CB -0.077 63.072 63.200 -0.084 0.000 0.769 39 S HN -0.094 nan 8.310 nan 0.000 0.533 40 V N 2.819 122.709 119.914 -0.040 0.000 2.715 40 V HA 0.107 4.227 4.120 -0.000 0.000 0.299 40 V C 1.331 177.422 176.094 -0.006 0.000 1.054 40 V CA -0.140 62.150 62.300 -0.017 0.000 1.077 40 V CB 0.666 32.484 31.823 -0.008 0.000 0.972 40 V HN 0.473 nan 8.190 nan 0.000 0.484 41 E N 1.448 121.653 120.200 0.008 0.000 2.448 41 E HA -0.123 4.227 4.350 -0.000 0.000 0.203 41 E C -0.385 176.228 176.600 0.021 0.000 1.046 41 E CA 0.743 57.153 56.400 0.017 0.000 0.871 41 E CB -0.221 29.499 29.700 0.033 0.000 0.790 41 E HN 0.931 nan 8.360 nan 0.000 0.545 42 D N -2.345 118.065 120.400 0.018 0.000 10.441 42 D HA -0.098 4.542 4.640 -0.000 0.000 0.313 42 D C 0.644 176.966 176.300 0.036 0.000 2.994 42 D CA 1.002 55.014 54.000 0.019 0.000 2.691 42 D CB -0.653 40.156 40.800 0.014 0.000 1.149 42 D HN 0.223 nan 8.370 nan 0.000 0.886 43 G N 1.012 109.830 108.800 0.031 0.000 2.245 43 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 43 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 43 G C 0.525 175.455 174.900 0.051 0.000 0.985 43 G CA 0.648 45.779 45.100 0.051 0.000 0.625 43 G HN 0.812 nan 8.290 nan 0.000 0.536 44 T N 3.545 118.116 114.554 0.029 0.000 2.794 44 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 44 T C -2.195 172.427 174.700 -0.130 0.000 0.949 44 T CA -0.608 61.480 62.100 -0.021 0.000 1.101 44 T CB 1.715 70.601 68.868 0.031 0.000 0.905 44 T HN 0.091 nan 8.240 nan 0.000 0.516 45 P HA 0.082 nan 4.420 nan 0.000 0.267 45 P C 0.713 177.956 177.300 -0.095 0.000 1.205 45 P CA -0.157 62.785 63.100 -0.263 0.000 0.765 45 P CB 0.556 31.984 31.700 -0.453 0.000 0.828 46 V N 1.806 121.719 119.914 -0.001 0.000 3.473 46 V HA 0.362 4.482 4.120 -0.000 0.000 0.253 46 V C 0.245 176.434 176.094 0.158 0.000 1.340 46 V CA 0.461 62.836 62.300 0.125 0.000 1.103 46 V CB 0.051 31.995 31.823 0.202 0.000 0.881 46 V HN 0.314 nan 8.190 nan 0.000 0.451 47 L N 1.409 122.640 121.223 0.012 0.000 2.431 47 L HA 0.891 5.231 4.340 -0.000 0.000 0.266 47 L C -1.130 175.687 176.870 -0.088 0.000 0.978 47 L CA -0.311 54.420 54.840 -0.182 0.000 0.822 47 L CB 2.067 43.898 42.059 -0.381 0.000 1.310 47 L HN 0.315 nan 8.230 nan 0.000 0.409 48 A N 5.784 128.511 122.820 -0.156 0.000 2.343 48 A HA 0.748 5.068 4.320 -0.000 0.000 0.308 48 A C -1.492 176.045 177.584 -0.079 0.000 1.092 48 A CA -0.437 51.548 52.037 -0.087 0.000 0.751 48 A CB 1.632 20.557 19.000 -0.124 0.000 1.203 48 A HN 0.702 nan 8.150 nan 0.000 0.452 49 I N 1.735 122.302 120.570 -0.005 0.000 2.730 49 I HA 0.695 4.865 4.170 -0.000 0.000 0.298 49 I C 0.451 176.600 176.117 0.053 0.000 1.089 49 I CA -0.710 60.583 61.300 -0.011 0.000 1.041 49 I CB 2.081 40.047 38.000 -0.058 0.000 1.235 49 I HN 0.755 nan 8.210 nan 0.000 0.423 50 G N 5.661 114.505 108.800 0.075 0.000 2.415 50 G HA2 0.494 4.454 3.960 -0.000 0.000 0.269 50 G HA3 0.494 4.454 3.960 -0.000 0.000 0.269 50 G C -0.309 174.725 174.900 0.224 0.000 1.209 50 G CA -0.335 44.850 45.100 0.141 0.000 0.835 50 G HN 0.623 nan 8.290 nan 0.000 0.534 51 V N 0.518 120.583 119.914 0.251 0.000 3.234 51 V HA 0.492 4.612 4.120 -0.000 0.000 0.317 51 V C 1.480 177.782 176.094 0.347 0.000 1.081 51 V CA -0.366 62.140 62.300 0.343 0.000 1.037 51 V CB 1.497 33.502 31.823 0.302 0.000 1.148 51 V HN 0.868 nan 8.190 nan 0.000 0.453 52 E N 1.117 121.552 120.200 0.392 0.000 2.108 52 E HA -0.288 4.062 4.350 -0.000 0.000 0.203 52 E C 2.049 178.659 176.600 0.016 0.000 1.022 52 E CA 2.606 59.056 56.400 0.084 0.000 0.823 52 E CB -0.175 29.590 29.700 0.109 0.000 0.744 52 E HN 1.038 nan 8.360 nan 0.000 0.456 53 S N -1.779 113.950 115.700 0.047 0.000 2.447 53 S HA 0.010 4.480 4.470 -0.000 0.000 0.233 53 S C 1.625 176.224 174.600 -0.002 0.000 1.006 53 S CA 1.068 59.266 58.200 -0.003 0.000 0.957 53 S CB 0.388 63.562 63.200 -0.043 0.000 0.773 53 S HN 0.587 nan 8.310 nan 0.000 0.507 54 G N 0.347 109.170 108.800 0.038 0.000 2.284 54 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.201 54 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.201 54 G C -0.267 174.663 174.900 0.050 0.000 0.998 54 G CA -0.008 45.122 45.100 0.049 0.000 0.651 54 G HN 0.503 nan 8.290 nan 0.000 0.489 55 D N 0.889 121.300 120.400 0.019 0.000 2.384 55 D HA 0.641 5.281 4.640 -0.000 0.000 0.244 55 D C 0.668 177.051 176.300 0.140 0.000 1.251 55 D CA 1.074 55.086 54.000 0.021 0.000 0.961 55 D CB 1.207 41.903 40.800 -0.173 0.000 1.116 55 D HN 0.863 nan 8.370 nan 0.000 0.484 56 A N 0.315 123.250 122.820 0.191 0.000 2.414 56 A HA 0.664 4.984 4.320 -0.000 0.000 0.306 56 A C -0.327 177.354 177.584 0.160 0.000 1.054 56 A CA -0.767 51.366 52.037 0.161 0.000 0.724 56 A CB 0.851 19.900 19.000 0.082 0.000 1.267 56 A HN 0.506 nan 8.150 nan 0.000 0.418 57 I N -0.483 120.113 120.570 0.043 0.000 2.707 57 I HA 0.875 5.045 4.170 -0.000 0.000 0.309 57 I C -0.866 175.107 176.117 -0.240 0.000 1.001 57 I CA -1.071 60.127 61.300 -0.172 0.000 1.129 57 I CB 1.812 39.648 38.000 -0.273 0.000 1.308 57 I HN 0.255 nan 8.210 nan 0.000 0.466 58 V N 3.668 123.326 119.914 -0.427 0.000 2.680 58 V HA 0.558 4.678 4.120 -0.000 0.000 0.309 58 V C -0.750 174.990 176.094 -0.590 0.000 1.052 58 V CA -0.398 61.690 62.300 -0.352 0.000 0.908 58 V CB 1.730 33.404 31.823 -0.249 0.000 1.001 58 V HN 0.588 nan 8.190 nan 0.000 0.431 59 F N 1.394 121.255 119.950 -0.149 0.000 2.577 59 F HA 0.625 5.152 4.527 -0.000 0.000 0.318 59 F C 0.130 175.870 175.800 -0.101 0.000 1.065 59 F CA -0.964 56.964 58.000 -0.120 0.000 0.929 59 F CB 1.629 40.561 39.000 -0.114 0.000 1.237 59 F HN 0.692 nan 8.300 nan 0.000 0.468 60 D N -0.297 120.174 120.400 0.119 0.000 2.506 60 D HA 0.214 4.854 4.640 -0.000 0.000 0.272 60 D C 0.721 177.071 176.300 0.084 0.000 1.214 60 D CA -0.767 53.266 54.000 0.055 0.000 1.067 60 D CB 0.484 41.295 40.800 0.020 0.000 1.117 60 D HN 0.623 nan 8.370 nan 0.000 0.578 61 K N -0.699 119.733 120.400 0.053 0.000 2.442 61 K HA -0.136 4.184 4.320 -0.000 0.000 0.198 61 K C 0.155 176.771 176.600 0.027 0.000 1.044 61 K CA 1.157 57.472 56.287 0.045 0.000 0.948 61 K CB -0.610 31.898 32.500 0.013 0.000 0.762 61 K HN 0.362 nan 8.250 nan 0.000 0.472 62 N N 0.427 119.146 118.700 0.032 0.000 2.238 62 N HA 0.227 4.967 4.740 -0.000 0.000 0.222 62 N C -0.519 175.010 175.510 0.032 0.000 1.133 62 N CA 0.318 53.379 53.050 0.018 0.000 0.854 62 N CB 1.077 39.572 38.487 0.015 0.000 1.041 62 N HN 0.338 nan 8.380 nan 0.000 0.510 63 A N 0.678 123.532 122.820 0.056 0.000 2.860 63 A HA -0.274 4.046 4.320 -0.000 0.000 0.267 63 A C 0.296 178.014 177.584 0.224 0.000 1.421 63 A CA 0.771 52.848 52.037 0.067 0.000 0.831 63 A CB -1.978 16.989 19.000 -0.055 0.000 1.041 63 A HN 0.553 nan 8.150 nan 0.000 0.623 64 Q N -0.495 119.421 119.800 0.195 0.000 2.257 64 Q HA 0.502 4.842 4.340 -0.000 0.000 0.255 64 Q C 0.291 176.337 176.000 0.075 0.000 0.920 64 Q CA -0.821 55.058 55.803 0.127 0.000 0.927 64 Q CB 0.750 29.516 28.738 0.047 0.000 1.229 64 Q HN 0.576 nan 8.270 nan 0.000 0.433 65 R N 4.107 124.566 120.500 -0.068 0.000 2.442 65 R HA 0.210 4.550 4.340 -0.000 0.000 0.291 65 R C -0.600 175.535 176.300 -0.275 0.000 1.069 65 R CA -0.054 55.800 56.100 -0.410 0.000 1.022 65 R CB 0.416 30.434 30.300 -0.471 0.000 0.976 65 R HN 0.617 nan 8.270 nan 0.000 0.443 66 I N 5.733 126.112 120.570 -0.318 0.000 2.312 66 I HA -0.002 4.168 4.170 -0.000 0.000 0.291 66 I C 1.104 177.103 176.117 -0.197 0.000 1.031 66 I CA -0.186 60.995 61.300 -0.197 0.000 1.293 66 I CB 1.710 39.598 38.000 -0.187 0.000 1.403 66 I HN 0.592 nan 8.210 nan 0.000 0.484 67 V N 6.980 126.814 119.914 -0.135 0.000 2.599 67 V HA 0.272 4.392 4.120 -0.000 0.000 0.245 67 V C 0.824 176.882 176.094 -0.061 0.000 1.046 67 V CA 1.156 63.380 62.300 -0.128 0.000 1.065 67 V CB 0.499 32.261 31.823 -0.102 0.000 0.703 67 V HN 0.762 nan 8.190 nan 0.000 0.464 68 A N -0.846 121.969 122.820 -0.008 0.000 2.398 68 A HA 0.721 5.041 4.320 -0.000 0.000 0.301 68 A C -1.741 175.919 177.584 0.128 0.000 1.041 68 A CA -0.428 51.632 52.037 0.039 0.000 0.711 68 A CB 1.314 20.323 19.000 0.015 0.000 1.240 68 A HN 0.551 nan 8.150 nan 0.000 0.420 69 Y N 1.864 122.144 120.300 -0.034 0.000 2.287 69 Y HA 0.379 4.929 4.550 -0.000 0.000 0.321 69 Y C -0.416 175.474 175.900 -0.016 0.000 1.173 69 Y CA -0.431 57.653 58.100 -0.027 0.000 1.124 69 Y CB 1.316 39.756 38.460 -0.034 0.000 1.201 69 Y HN 0.709 nan 8.280 nan 0.000 0.421 70 K N 4.182 124.403 120.400 -0.297 0.000 2.382 70 K HA 0.020 4.339 4.320 -0.000 0.000 0.275 70 K C 0.040 176.498 176.600 -0.237 0.000 1.009 70 K CA -0.151 56.007 56.287 -0.216 0.000 0.970 70 K CB 0.634 33.013 32.500 -0.202 0.000 0.934 70 K HN 0.751 nan 8.250 nan 0.000 0.479 71 E N 2.622 122.784 120.200 -0.065 0.000 2.696 71 E HA -0.196 4.154 4.350 -0.000 0.000 0.270 71 E C -0.787 175.794 176.600 -0.032 0.000 0.958 71 E CA 0.931 57.331 56.400 0.000 0.000 0.964 71 E CB 0.471 30.177 29.700 0.009 0.000 0.948 71 E HN 0.413 nan 8.360 nan 0.000 0.472 72 K N 2.433 122.867 120.400 0.056 0.000 2.587 72 K HA 0.247 4.567 4.320 -0.000 0.000 0.256 72 K C -1.721 174.934 176.600 0.092 0.000 0.974 72 K CA -0.534 55.788 56.287 0.059 0.000 0.855 72 K CB 1.507 34.057 32.500 0.083 0.000 1.292 72 K HN 0.439 nan 8.250 nan 0.000 0.444 73 S N 1.414 117.150 115.700 0.060 0.000 2.681 73 S HA 0.700 5.170 4.470 -0.000 0.000 0.299 73 S C -1.121 173.513 174.600 0.056 0.000 1.113 73 S CA -0.711 57.525 58.200 0.060 0.000 1.013 73 S CB 1.859 65.085 63.200 0.044 0.000 1.076 73 S HN 0.352 nan 8.310 nan 0.000 0.534 74 V N 1.839 121.787 119.914 0.057 0.000 2.711 74 V HA 0.416 4.535 4.120 -0.000 0.000 0.304 74 V C -0.506 175.613 176.094 0.042 0.000 1.097 74 V CA -0.794 61.536 62.300 0.050 0.000 0.906 74 V CB 1.909 33.768 31.823 0.060 0.000 1.015 74 V HN 0.783 nan 8.190 nan 0.000 0.427 75 K N 3.015 123.434 120.400 0.031 0.000 2.159 75 K HA 0.851 5.171 4.320 -0.000 0.000 0.266 75 K C -0.003 176.608 176.600 0.019 0.000 0.975 75 K CA -0.133 56.167 56.287 0.023 0.000 0.865 75 K CB 1.768 34.278 32.500 0.016 0.000 1.087 75 K HN 0.886 nan 8.250 nan 0.000 0.446 76 A N 2.445 125.273 122.820 0.013 0.000 2.452 76 A HA 0.231 4.551 4.320 -0.000 0.000 0.285 76 A C 0.771 178.353 177.584 -0.004 0.000 1.209 76 A CA -0.283 51.758 52.037 0.007 0.000 0.940 76 A CB 0.418 19.420 19.000 0.003 0.000 1.440 76 A HN 0.952 nan 8.150 nan 0.000 0.480 77 E N -0.815 119.379 120.200 -0.011 0.000 2.152 77 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 77 E C 0.695 177.276 176.600 -0.032 0.000 0.983 77 E CA 1.265 57.655 56.400 -0.016 0.000 0.818 77 E CB -0.263 29.429 29.700 -0.014 0.000 0.758 77 E HN 0.567 nan 8.360 nan 0.000 0.467 78 D N 0.555 120.925 120.400 -0.050 0.000 2.315 78 D HA -0.138 4.502 4.640 -0.000 0.000 0.211 78 D C 1.510 177.785 176.300 -0.042 0.000 0.977 78 D CA 1.889 55.848 54.000 -0.069 0.000 0.894 78 D CB -0.204 40.541 40.800 -0.092 0.000 0.910 78 D HN 0.477 nan 8.370 nan 0.000 0.490 79 G N -0.729 108.056 108.800 -0.026 0.000 2.268 79 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.240 79 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.240 79 G C 0.496 175.390 174.900 -0.009 0.000 1.010 79 G CA 0.764 45.855 45.100 -0.015 0.000 0.618 79 G HN 0.738 nan 8.290 nan 0.000 0.516 80 S N -0.190 115.501 115.700 -0.014 0.000 2.600 80 S HA 0.689 5.159 4.470 -0.000 0.000 0.265 80 S C 0.292 174.897 174.600 0.009 0.000 1.325 80 S CA 0.225 58.422 58.200 -0.005 0.000 1.002 80 S CB 2.026 65.218 63.200 -0.013 0.000 0.921 80 S HN 1.975 nan 8.310 nan 0.000 0.554 81 V N -1.131 118.795 119.914 0.020 0.000 2.789 81 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 81 V C -0.343 175.783 176.094 0.054 0.000 1.073 81 V CA -0.553 61.768 62.300 0.034 0.000 0.921 81 V CB 1.509 33.351 31.823 0.031 0.000 1.009 81 V HN 1.247 nan 8.190 nan 0.000 0.426 82 S N 2.933 118.676 115.700 0.072 0.000 2.501 82 S HA 0.928 5.398 4.470 -0.000 0.000 0.301 82 S C -0.640 174.017 174.600 0.094 0.000 1.096 82 S CA -0.682 57.582 58.200 0.107 0.000 1.063 82 S CB 1.618 64.906 63.200 0.146 0.000 1.042 82 S HN 1.343 nan 8.310 nan 0.000 0.494 83 V N 1.911 121.884 119.914 0.098 0.000 2.735 83 V HA 0.718 4.838 4.120 -0.000 0.000 0.310 83 V C -0.819 175.324 176.094 0.082 0.000 1.061 83 V CA -0.724 61.627 62.300 0.086 0.000 0.913 83 V CB 1.899 33.766 31.823 0.073 0.000 1.005 83 V HN 0.876 nan 8.190 nan 0.000 0.428 84 V N 3.429 123.406 119.914 0.105 0.000 2.623 84 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 84 V C -0.696 175.515 176.094 0.195 0.000 1.054 84 V CA -0.417 61.939 62.300 0.094 0.000 0.882 84 V CB 1.728 33.567 31.823 0.027 0.000 1.002 84 V HN 0.954 nan 8.190 nan 0.000 0.424 85 Q N 3.186 123.072 119.800 0.143 0.000 2.263 85 Q HA 0.668 5.007 4.340 -0.000 0.000 0.262 85 Q C -2.220 173.854 176.000 0.124 0.000 0.984 85 Q CA -0.369 55.540 55.803 0.177 0.000 0.813 85 Q CB 2.676 31.476 28.738 0.103 0.000 1.299 85 Q HN 0.593 nan 8.270 nan 0.000 0.428 86 V N 3.315 123.322 119.914 0.154 0.000 2.495 86 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 86 V C -0.640 175.499 176.094 0.074 0.000 1.031 86 V CA -0.559 61.787 62.300 0.077 0.000 0.871 86 V CB 1.702 33.538 31.823 0.022 0.000 0.988 86 V HN 0.780 nan 8.190 nan 0.000 0.432 87 E N 4.021 124.260 120.200 0.065 0.000 2.260 87 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 87 E C -0.044 176.601 176.600 0.076 0.000 0.887 87 E CA -0.541 55.895 56.400 0.061 0.000 0.777 87 E CB 0.963 30.701 29.700 0.063 0.000 1.205 87 E HN 0.737 nan 8.360 nan 0.000 0.414 88 N N 3.414 122.139 118.700 0.041 0.000 2.754 88 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 88 N C 0.477 175.977 175.510 -0.016 0.000 1.093 88 N CA 2.002 55.079 53.050 0.044 0.000 0.699 88 N CB -1.125 37.425 38.487 0.106 0.000 1.016 88 N HN 0.948 nan 8.380 nan 0.000 0.552 89 G N -2.855 105.856 108.800 -0.147 0.000 2.176 89 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 89 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 89 G C 0.041 174.513 174.900 -0.714 0.000 0.979 89 G CA 0.370 45.206 45.100 -0.440 0.000 0.641 89 G HN 0.435 nan 8.290 nan 0.000 0.530 90 F N -0.232 119.689 119.950 -0.048 0.000 2.576 90 F HA 0.685 5.212 4.527 -0.000 0.000 0.313 90 F C 0.544 176.322 175.800 -0.036 0.000 1.078 90 F CA -1.107 56.865 58.000 -0.045 0.000 0.921 90 F CB 1.759 40.745 39.000 -0.023 0.000 1.232 90 F HN 0.072 nan 8.300 nan 0.000 0.459 91 M N 2.795 122.488 119.600 0.155 0.000 2.246 91 M HA 0.106 4.586 4.480 -0.000 0.000 0.350 91 M C 0.239 176.592 176.300 0.088 0.000 1.406 91 M CA 0.225 55.570 55.300 0.075 0.000 1.089 91 M CB 0.824 33.444 32.600 0.034 0.000 1.782 91 M HN 0.687 nan 8.290 nan 0.000 0.457 92 K N 2.609 123.052 120.400 0.072 0.000 2.313 92 K HA 0.231 4.551 4.320 -0.000 0.000 0.197 92 K C -0.353 176.279 176.600 0.053 0.000 1.061 92 K CA 0.968 57.292 56.287 0.063 0.000 0.980 92 K CB 0.708 33.245 32.500 0.062 0.000 0.888 92 K HN 0.722 nan 8.250 nan 0.000 0.502 93 Q N -1.227 118.605 119.800 0.053 0.000 2.345 93 Q HA 0.571 4.911 4.340 -0.000 0.000 0.275 93 Q C -0.711 175.313 176.000 0.040 0.000 1.063 93 Q CA -0.592 55.242 55.803 0.052 0.000 0.819 93 Q CB 2.524 31.297 28.738 0.059 0.000 1.356 93 Q HN 0.246 nan 8.270 nan 0.000 0.418 94 G N 1.215 110.044 108.800 0.047 0.000 2.293 94 G HA2 0.030 3.990 3.960 -0.000 0.000 0.282 94 G HA3 0.030 3.990 3.960 -0.000 0.000 0.282 94 G C -1.723 173.213 174.900 0.060 0.000 1.299 94 G CA -0.640 44.467 45.100 0.012 0.000 1.018 94 G HN 0.834 nan 8.290 nan 0.000 0.478 95 H N -0.729 118.361 119.070 0.034 0.000 2.985 95 H HA 0.718 5.274 4.556 -0.000 0.000 0.360 95 H C -0.389 174.952 175.328 0.022 0.000 1.221 95 H CA -0.927 55.141 56.048 0.034 0.000 1.121 95 H CB 1.189 30.976 29.762 0.041 0.000 1.854 95 H HN 0.701 nan 8.280 nan 0.000 0.551 96 R N 0.208 120.804 120.500 0.161 0.000 2.582 96 R HA 0.455 4.795 4.340 -0.000 0.000 0.271 96 R C 0.363 176.749 176.300 0.143 0.000 1.078 96 R CA 0.637 56.781 56.100 0.073 0.000 1.127 96 R CB 0.743 31.083 30.300 0.067 0.000 1.038 96 R HN 1.007 nan 8.270 nan 0.000 0.500 97 G N 1.177 109.963 108.800 -0.025 0.000 2.466 97 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.316 97 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.316 97 G C -1.421 173.393 174.900 -0.144 0.000 1.270 97 G CA -0.869 44.190 45.100 -0.070 0.000 0.982 97 G HN 0.579 nan 8.290 nan 0.000 0.506 98 W N 0.315 121.686 121.300 0.119 0.000 2.251 98 W HA 0.521 5.181 4.660 -0.000 0.000 0.327 98 W C 1.532 178.112 176.519 0.101 0.000 1.361 98 W CA -0.375 57.022 57.345 0.087 0.000 1.234 98 W CB 0.446 29.963 29.460 0.096 0.000 1.212 98 W HN 0.403 nan 8.180 nan 0.000 0.557 99 L N 3.913 125.274 121.223 0.230 0.000 2.628 99 L HA 0.218 4.558 4.340 -0.000 0.000 0.229 99 L C 0.088 177.047 176.870 0.149 0.000 1.137 99 L CA 0.012 54.903 54.840 0.085 0.000 0.909 99 L CB -0.450 41.571 42.059 -0.063 0.000 1.137 99 L HN 0.163 nan 8.230 nan 0.000 0.470 100 V N -0.820 119.227 119.914 0.221 0.000 2.876 100 V HA 0.227 4.347 4.120 -0.000 0.000 0.312 100 V C -0.999 175.170 176.094 0.125 0.000 1.085 100 V CA -0.838 61.546 62.300 0.139 0.000 0.945 100 V CB 2.912 34.792 31.823 0.095 0.000 1.017 100 V HN -0.049 nan 8.190 nan 0.000 0.428 101 D N 2.746 123.191 120.400 0.075 0.000 2.339 101 D HA 0.326 4.966 4.640 -0.000 0.000 0.256 101 D C 0.569 176.861 176.300 -0.012 0.000 1.214 101 D CA 0.289 54.323 54.000 0.056 0.000 0.877 101 D CB 0.985 41.819 40.800 0.057 0.000 1.111 101 D HN 0.404 nan 8.370 nan 0.000 0.478 102 L N 2.381 123.579 121.223 -0.041 0.000 2.445 102 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 102 L C 2.331 179.168 176.870 -0.055 0.000 1.053 102 L CA 0.499 55.272 54.840 -0.111 0.000 0.841 102 L CB -0.366 41.541 42.059 -0.254 0.000 1.074 102 L HN 0.486 nan 8.230 nan 0.000 0.479 103 T N -2.393 112.178 114.554 0.027 0.000 3.055 103 T HA 0.254 4.604 4.350 -0.000 0.000 0.265 103 T C 1.325 176.030 174.700 0.009 0.000 1.111 103 T CA 0.493 62.634 62.100 0.068 0.000 1.118 103 T CB -0.101 68.909 68.868 0.237 0.000 0.909 103 T HN 0.460 nan 8.240 nan 0.000 0.501 104 G N 2.868 111.685 108.800 0.028 0.000 2.547 104 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.271 104 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.271 104 G C 0.426 175.381 174.900 0.092 0.000 1.209 104 G CA 0.337 45.458 45.100 0.035 0.000 0.959 104 G HN 0.837 nan 8.290 nan 0.000 0.563 105 E N -0.243 120.005 120.200 0.081 0.000 2.465 105 E HA 0.421 4.770 4.350 -0.000 0.000 0.195 105 E C 0.943 177.536 176.600 -0.012 0.000 1.028 105 E CA -0.369 56.088 56.400 0.095 0.000 0.899 105 E CB 0.282 30.066 29.700 0.141 0.000 1.032 105 E HN 0.427 nan 8.360 nan 0.000 0.468 106 L N 3.083 124.328 121.223 0.037 0.000 2.328 106 L HA 0.256 4.596 4.340 -0.000 0.000 0.280 106 L C -0.405 176.563 176.870 0.163 0.000 1.111 106 L CA -0.720 54.169 54.840 0.083 0.000 0.909 106 L CB 0.761 42.876 42.059 0.093 0.000 1.277 106 L HN 0.140 nan 8.230 nan 0.000 0.433 107 V N 0.329 120.289 119.914 0.077 0.000 3.019 107 V HA 0.884 5.004 4.120 -0.000 0.000 0.317 107 V C 0.744 176.876 176.094 0.064 0.000 1.094 107 V CA 0.011 62.370 62.300 0.098 0.000 1.000 107 V CB 1.445 33.311 31.823 0.071 0.000 1.060 107 V HN 0.789 nan 8.190 nan 0.000 0.443 108 G N 0.147 108.980 108.800 0.054 0.000 2.160 108 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 108 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 108 G C 0.115 174.999 174.900 -0.027 0.000 1.022 108 G CA 0.128 45.238 45.100 0.016 0.000 0.741 108 G HN 1.148 nan 8.290 nan 0.000 0.508 109 C N -0.177 119.084 119.300 -0.064 0.000 2.345 109 C HA 0.830 5.290 4.460 -0.000 0.000 0.370 109 C C 0.981 175.830 174.990 -0.234 0.000 1.209 109 C CA -0.214 58.712 59.018 -0.153 0.000 2.133 109 C CB 1.914 29.511 27.740 -0.238 0.000 2.293 109 C HN 0.488 nan 8.230 nan 0.000 0.544 110 S N 1.736 117.302 115.700 -0.223 0.000 2.060 110 S HA 0.273 4.743 4.470 -0.000 0.000 0.156 110 S C -2.730 171.777 174.600 -0.154 0.000 1.690 110 S CA -0.412 57.674 58.200 -0.191 0.000 1.238 110 S CB 0.074 63.171 63.200 -0.172 0.000 1.150 110 S HN 0.585 nan 8.310 nan 0.000 0.437 111 P HA -0.051 nan 4.420 nan 0.000 0.260 111 P C 0.176 177.398 177.300 -0.129 0.000 1.172 111 P CA 0.082 62.941 63.100 -0.403 0.000 0.760 111 P CB 0.388 31.486 31.700 -1.003 0.000 0.773 112 V N 5.590 125.454 119.914 -0.083 0.000 2.599 112 V HA -0.043 4.076 4.120 -0.000 0.000 0.300 112 V C 1.156 177.232 176.094 -0.031 0.000 1.034 112 V CA 0.690 62.916 62.300 -0.123 0.000 1.115 112 V CB 0.919 32.557 31.823 -0.310 0.000 0.934 112 V HN 0.420 nan 8.190 nan 0.000 0.485 113 V N 6.138 126.052 119.914 0.001 0.000 3.431 113 V HA 0.697 4.817 4.120 -0.000 0.000 0.253 113 V C 0.658 176.755 176.094 0.006 0.000 1.184 113 V CA 1.109 63.414 62.300 0.009 0.000 1.104 113 V CB 0.308 32.126 31.823 -0.008 0.000 0.799 113 V HN 1.329 nan 8.190 nan 0.000 0.462 114 A N -0.321 122.522 122.820 0.037 0.000 2.544 114 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 114 A C -1.221 176.440 177.584 0.128 0.000 1.055 114 A CA -0.397 51.672 52.037 0.054 0.000 0.651 114 A CB 1.148 20.155 19.000 0.012 0.000 1.296 114 A HN 0.224 nan 8.150 nan 0.000 0.431 115 E N -0.156 120.128 120.200 0.141 0.000 2.256 115 E HA 0.692 5.042 4.350 -0.000 0.000 0.268 115 E C -2.051 174.721 176.600 0.286 0.000 0.877 115 E CA -0.401 56.109 56.400 0.183 0.000 0.757 115 E CB 1.547 31.284 29.700 0.062 0.000 1.183 115 E HN 0.879 nan 8.360 nan 0.000 0.418 116 F N 2.429 122.479 119.950 0.167 0.000 2.641 116 F HA 0.467 4.993 4.527 -0.000 0.000 0.308 116 F C 0.554 176.440 175.800 0.144 0.000 1.105 116 F CA 0.260 58.326 58.000 0.110 0.000 0.964 116 F CB 1.968 40.986 39.000 0.029 0.000 1.294 116 F HN 0.607 nan 8.300 nan 0.000 0.442 117 G N 2.545 110.857 108.800 -0.814 0.000 2.337 117 G HA2 0.107 4.067 3.960 -0.000 0.000 0.290 117 G HA3 0.107 4.067 3.960 -0.000 0.000 0.290 117 G C 1.150 175.866 174.900 -0.306 0.000 1.003 117 G CA 1.205 45.963 45.100 -0.569 0.000 0.825 117 G HN 2.391 nan 8.290 nan 0.000 0.509 118 G N -2.120 106.514 108.800 -0.277 0.000 2.157 118 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.239 118 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.239 118 G C 0.039 174.614 174.900 -0.542 0.000 0.982 118 G CA 0.670 45.546 45.100 -0.373 0.000 0.650 118 G HN 1.318 nan 8.290 nan 0.000 0.527 119 H N -0.293 118.705 119.070 -0.119 0.000 2.690 119 H HA 0.502 5.058 4.556 -0.000 0.000 0.368 119 H C 0.203 175.454 175.328 -0.129 0.000 1.150 119 H CA -0.683 55.225 56.048 -0.234 0.000 1.174 119 H CB 1.300 30.689 29.762 -0.622 0.000 1.684 119 H HN 0.204 nan 8.280 nan 0.000 0.538 120 R N 1.866 122.322 120.500 -0.075 0.000 2.349 120 R HA 0.305 4.645 4.340 -0.000 0.000 0.299 120 R C -0.854 175.361 176.300 -0.142 0.000 1.027 120 R CA -0.418 55.604 56.100 -0.129 0.000 0.958 120 R CB 0.866 30.903 30.300 -0.439 0.000 1.047 120 R HN 0.464 nan 8.270 nan 0.000 0.468 121 Y N 0.261 120.595 120.300 0.056 0.000 2.409 121 Y HA 0.447 4.997 4.550 -0.000 0.000 0.339 121 Y C 0.409 176.390 175.900 0.135 0.000 1.033 121 Y CA -0.746 57.437 58.100 0.139 0.000 1.094 121 Y CB 1.983 40.492 38.460 0.081 0.000 1.210 121 Y HN 0.617 nan 8.280 nan 0.000 0.456 122 A N 1.626 124.636 122.820 0.317 0.000 2.302 122 A HA 0.598 4.918 4.320 -0.000 0.000 0.285 122 A C 0.124 177.763 177.584 0.092 0.000 1.105 122 A CA -0.427 51.741 52.037 0.218 0.000 0.816 122 A CB 0.164 19.242 19.000 0.130 0.000 1.067 122 A HN 0.780 nan 8.150 nan 0.000 0.489 123 S N 0.529 116.238 115.700 0.015 0.000 2.652 123 S HA 0.820 5.290 4.470 -0.000 0.000 0.267 123 S C 0.736 175.317 174.600 -0.031 0.000 1.201 123 S CA 0.182 58.368 58.200 -0.022 0.000 0.996 123 S CB 0.634 63.795 63.200 -0.065 0.000 1.054 123 S HN 2.699 nan 8.310 nan 0.000 0.561 124 G N 0.007 108.796 108.800 -0.018 0.000 2.472 124 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.205 124 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.205 124 G C -0.690 174.208 174.900 -0.003 0.000 1.270 124 G CA -0.195 44.898 45.100 -0.011 0.000 0.974 124 G HN 1.127 nan 8.290 nan 0.000 0.542 125 M N 0.292 119.888 119.600 -0.006 0.000 2.300 125 M HA 0.687 5.167 4.480 -0.000 0.000 0.348 125 M C -0.706 175.588 176.300 -0.009 0.000 1.151 125 M CA -0.820 54.475 55.300 -0.007 0.000 1.046 125 M CB 1.728 34.326 32.600 -0.003 0.000 1.647 125 M HN 0.604 nan 8.290 nan 0.000 0.451 126 V N 6.741 126.647 119.914 -0.013 0.000 2.407 126 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 126 V C -0.287 175.798 176.094 -0.015 0.000 1.018 126 V CA -0.579 61.712 62.300 -0.014 0.000 0.842 126 V CB 1.407 33.217 31.823 -0.022 0.000 0.996 126 V HN 0.794 nan 8.190 nan 0.000 0.426 127 I N 4.922 125.491 120.570 -0.002 0.000 2.353 127 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 127 I C -0.444 175.682 176.117 0.015 0.000 0.992 127 I CA -0.644 60.663 61.300 0.011 0.000 1.268 127 I CB 1.965 39.980 38.000 0.026 0.000 1.387 127 I HN 0.280 nan 8.210 nan 0.000 0.478 128 V N 5.986 125.907 119.914 0.012 0.000 2.328 128 V HA 0.472 4.592 4.120 -0.000 0.000 0.278 128 V C 0.080 176.236 176.094 0.103 0.000 1.021 128 V CA -0.070 62.247 62.300 0.028 0.000 0.838 128 V CB 1.262 33.035 31.823 -0.084 0.000 0.999 128 V HN 0.889 nan 8.190 nan 0.000 0.447 129 T N 2.815 117.472 114.554 0.171 0.000 2.598 129 T HA 0.884 5.234 4.350 -0.000 0.000 0.289 129 T C -0.274 174.529 174.700 0.172 0.000 1.056 129 T CA 0.390 62.585 62.100 0.159 0.000 1.088 129 T CB 1.614 70.537 68.868 0.092 0.000 1.519 129 T HN 1.628 nan 8.240 nan 0.000 0.488 130 G N 0.910 109.764 108.800 0.091 0.000 2.381 130 G HA2 0.261 4.221 3.960 -0.000 0.000 0.672 130 G HA3 0.261 4.221 3.960 -0.000 0.000 0.672 130 G C -1.576 173.332 174.900 0.013 0.000 1.324 130 G CA -0.221 44.899 45.100 0.033 0.000 0.975 130 G HN 0.675 nan 8.290 nan 0.000 0.593 131 K N -0.107 120.279 120.400 -0.023 0.000 2.259 131 K HA 0.762 5.082 4.320 -0.000 0.000 0.252 131 K C 0.408 176.975 176.600 -0.054 0.000 0.936 131 K CA 0.292 56.565 56.287 -0.022 0.000 0.810 131 K CB 1.702 34.191 32.500 -0.018 0.000 1.143 131 K HN 2.398 nan 8.250 nan 0.000 0.427 132 G N 1.783 110.559 108.800 -0.041 0.000 2.357 132 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.289 132 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.289 132 G C -0.450 174.429 174.900 -0.036 0.000 1.302 132 G CA -0.719 44.345 45.100 -0.060 0.000 0.936 132 G HN 0.567 nan 8.290 nan 0.000 0.513 133 N N -0.019 118.657 118.700 -0.040 0.000 2.300 133 N HA 0.029 4.769 4.740 -0.000 0.000 0.179 133 N C 1.234 176.768 175.510 0.041 0.000 1.016 133 N CA 1.030 54.081 53.050 0.000 0.000 0.876 133 N CB -0.113 38.375 38.487 0.002 0.000 0.979 133 N HN 0.460 nan 8.380 nan 0.000 0.432 134 S N 0.742 116.436 115.700 -0.010 0.000 2.546 134 S HA 0.191 4.661 4.470 -0.000 0.000 0.290 134 S C 0.832 175.604 174.600 0.288 0.000 1.262 134 S CA -0.431 57.831 58.200 0.103 0.000 1.083 134 S CB 0.419 63.470 63.200 -0.248 0.000 0.859 134 S HN 0.286 nan 8.310 nan 0.000 0.495 135 G N 2.781 111.805 108.800 0.372 0.000 2.380 135 G HA2 0.262 4.222 3.960 -0.000 0.000 0.262 135 G HA3 0.262 4.222 3.960 -0.000 0.000 0.262 135 G C 0.527 175.638 174.900 0.353 0.000 1.243 135 G CA -0.617 44.674 45.100 0.318 0.000 0.865 135 G HN 0.603 nan 8.290 nan 0.000 0.513 136 K N 1.258 121.818 120.400 0.266 0.000 2.103 136 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 136 K C 2.758 179.382 176.600 0.039 0.000 1.052 136 K CA 1.423 57.795 56.287 0.142 0.000 0.945 136 K CB -0.271 32.309 32.500 0.135 0.000 0.722 136 K HN 0.477 nan 8.250 nan 0.000 0.443 137 T N 1.436 116.053 114.554 0.104 0.000 2.684 137 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 137 T C -1.028 173.775 174.700 0.171 0.000 1.036 137 T CA 1.490 63.673 62.100 0.138 0.000 1.148 137 T CB -0.883 68.093 68.868 0.180 0.000 0.863 137 T HN 0.131 nan 8.240 nan 0.000 0.436 138 P HA 0.002 nan 4.420 nan 0.000 0.218 138 P C 1.656 178.944 177.300 -0.020 0.000 1.149 138 P CA 0.464 63.653 63.100 0.149 0.000 0.817 138 P CB -0.117 31.750 31.700 0.278 0.000 0.785 139 L N 0.398 121.528 121.223 -0.154 0.000 2.056 139 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 139 L C 2.095 178.739 176.870 -0.376 0.000 1.078 139 L CA 2.062 56.655 54.840 -0.412 0.000 0.749 139 L CB -1.194 40.343 42.059 -0.870 0.000 0.901 139 L HN -0.054 nan 8.230 nan 0.000 0.433 140 V N -2.775 116.957 119.914 -0.303 0.000 2.427 140 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 140 V C 2.528 178.365 176.094 -0.429 0.000 1.051 140 V CA 1.421 63.512 62.300 -0.349 0.000 1.048 140 V CB -1.197 30.444 31.823 -0.303 0.000 0.666 140 V HN 0.442 nan 8.190 nan 0.000 0.456 141 H N 0.992 119.918 119.070 -0.240 0.000 2.389 141 H HA 0.129 4.685 4.556 -0.000 0.000 0.299 141 H C 2.518 177.609 175.328 -0.396 0.000 1.081 141 H CA 1.876 57.752 56.048 -0.287 0.000 1.345 141 H CB -0.192 29.536 29.762 -0.057 0.000 1.393 141 H HN 0.585 nan 8.280 nan 0.000 0.520 142 A N 0.941 123.642 122.820 -0.199 0.000 1.930 142 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 142 A C 2.444 179.788 177.584 -0.399 0.000 1.175 142 A CA 0.973 52.860 52.037 -0.250 0.000 0.627 142 A CB -0.590 18.278 19.000 -0.220 0.000 0.815 142 A HN 0.257 nan 8.150 nan 0.000 0.443 143 L N -0.003 120.952 121.223 -0.446 0.000 2.156 143 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 143 L C 2.371 178.895 176.870 -0.577 0.000 1.095 143 L CA 1.913 56.444 54.840 -0.515 0.000 0.770 143 L CB -0.974 40.816 42.059 -0.449 0.000 0.914 143 L HN 0.308 nan 8.230 nan 0.000 0.439 144 G N -1.236 107.154 108.800 -0.682 0.000 2.421 144 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 144 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 144 G C 1.507 175.954 174.900 -0.756 0.000 1.171 144 G CA 0.634 45.207 45.100 -0.879 0.000 0.775 144 G HN 0.394 nan 8.290 nan 0.000 0.543 145 E N 1.138 120.914 120.200 -0.705 0.000 2.077 145 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 145 E C 2.812 179.231 176.600 -0.301 0.000 0.989 145 E CA 1.207 57.461 56.400 -0.243 0.000 0.800 145 E CB -0.363 29.282 29.700 -0.091 0.000 0.746 145 E HN 0.277 nan 8.360 nan 0.000 0.452 146 A N 1.108 123.612 122.820 -0.527 0.000 1.898 146 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 146 A C 2.438 179.630 177.584 -0.653 0.000 1.181 146 A CA 1.111 52.637 52.037 -0.853 0.000 0.620 146 A CB -0.582 17.420 19.000 -1.665 0.000 0.819 146 A HN 0.295 nan 8.150 nan 0.000 0.442 147 L N -0.897 120.000 121.223 -0.544 0.000 2.240 147 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 147 L C 2.741 179.484 176.870 -0.210 0.000 1.106 147 L CA 0.734 55.359 54.840 -0.357 0.000 0.793 147 L CB -0.756 41.083 42.059 -0.366 0.000 0.927 147 L HN 0.490 nan 8.230 nan 0.000 0.446 148 G N -0.298 108.388 108.800 -0.189 0.000 2.418 148 G HA2 0.056 4.016 3.960 -0.000 0.000 0.217 148 G HA3 0.056 4.016 3.960 -0.000 0.000 0.217 148 G C 1.270 176.136 174.900 -0.057 0.000 1.158 148 G CA 0.908 45.959 45.100 -0.082 0.000 0.771 148 G HN 0.524 nan 8.290 nan 0.000 0.545 149 G N 0.455 109.215 108.800 -0.066 0.000 2.675 149 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.312 149 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.312 149 G C 1.227 176.132 174.900 0.008 0.000 1.186 149 G CA 0.983 46.074 45.100 -0.015 0.000 0.965 149 G HN 0.537 nan 8.290 nan 0.000 0.548 150 K N 1.450 121.858 120.400 0.014 0.000 2.365 150 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 150 K C -0.007 176.603 176.600 0.017 0.000 1.042 150 K CA 0.810 57.108 56.287 0.020 0.000 0.987 150 K CB 0.063 32.578 32.500 0.024 0.000 0.779 150 K HN 0.453 nan 8.250 nan 0.000 0.484 151 D N 1.125 121.532 120.400 0.012 0.000 2.217 151 D HA 0.172 4.812 4.640 -0.000 0.000 0.248 151 D C -0.217 176.089 176.300 0.010 0.000 1.008 151 D CA -0.306 53.702 54.000 0.014 0.000 0.914 151 D CB 1.259 42.065 40.800 0.011 0.000 1.182 151 D HN -0.158 nan 8.370 nan 0.000 0.451 152 K N 0.404 120.797 120.400 -0.012 0.000 2.168 152 K HA 0.249 4.569 4.320 -0.000 0.000 0.258 152 K C -0.370 176.190 176.600 -0.068 0.000 1.010 152 K CA -0.518 55.729 56.287 -0.066 0.000 0.929 152 K CB 0.634 33.048 32.500 -0.143 0.000 0.998 152 K HN 0.440 nan 8.250 nan 0.000 0.479 153 Y N -1.418 118.796 120.300 -0.143 0.000 2.457 153 Y HA 0.644 5.194 4.550 -0.000 0.000 0.333 153 Y C -0.582 175.181 175.900 -0.228 0.000 1.119 153 Y CA -1.447 56.545 58.100 -0.179 0.000 1.143 153 Y CB 1.015 39.384 38.460 -0.152 0.000 1.230 153 Y HN 0.479 nan 8.280 nan 0.000 0.469 154 A N 2.009 124.721 122.820 -0.179 0.000 2.309 154 A HA 0.659 4.979 4.320 -0.000 0.000 0.298 154 A C -0.511 177.048 177.584 -0.042 0.000 1.165 154 A CA -0.590 51.289 52.037 -0.264 0.000 0.821 154 A CB 0.221 19.024 19.000 -0.328 0.000 1.102 154 A HN 0.810 nan 8.150 nan 0.000 0.500 155 T N 2.137 116.652 114.554 -0.065 0.000 2.786 155 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 155 T C -0.544 174.156 174.700 0.001 0.000 0.992 155 T CA -0.261 61.856 62.100 0.028 0.000 0.954 155 T CB 1.056 69.984 68.868 0.101 0.000 0.934 155 T HN 0.393 nan 8.240 nan 0.000 0.440 156 V N 5.136 125.068 119.914 0.030 0.000 2.370 156 V HA 0.448 4.568 4.120 -0.000 0.000 0.279 156 V C 0.318 176.476 176.094 0.107 0.000 1.029 156 V CA -0.769 61.568 62.300 0.062 0.000 0.870 156 V CB 1.076 32.948 31.823 0.081 0.000 0.984 156 V HN 0.699 nan 8.190 nan 0.000 0.451 157 R N 4.095 124.613 120.500 0.030 0.000 2.460 157 R HA 0.683 5.023 4.340 -0.000 0.000 0.303 157 R C -1.342 175.045 176.300 0.145 0.000 0.968 157 R CA -0.488 55.560 56.100 -0.086 0.000 0.889 157 R CB 1.941 31.833 30.300 -0.679 0.000 1.123 157 R HN 0.590 nan 8.270 nan 0.000 0.455 158 F N 0.066 120.073 119.950 0.095 0.000 2.635 158 F HA 0.361 4.888 4.527 -0.000 0.000 0.314 158 F C 0.404 176.259 175.800 0.093 0.000 1.119 158 F CA -0.205 57.803 58.000 0.013 0.000 1.000 158 F CB 1.927 40.627 39.000 -0.499 0.000 1.278 158 F HN 0.710 nan 8.300 nan 0.000 0.446 159 G N 3.017 111.384 108.800 -0.720 0.000 2.225 159 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.267 159 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.267 159 G C -0.346 174.332 174.900 -0.370 0.000 1.024 159 G CA 0.611 45.285 45.100 -0.709 0.000 0.784 159 G HN 0.728 nan 8.290 nan 0.000 0.507 160 E N -0.055 119.925 120.200 -0.367 0.000 2.207 160 E HA 0.578 4.928 4.350 -0.000 0.000 0.270 160 E C -1.886 174.428 176.600 -0.477 0.000 0.927 160 E CA -2.353 53.718 56.400 -0.549 0.000 0.799 160 E CB 1.622 30.733 29.700 -0.981 0.000 1.172 160 E HN 0.016 nan 8.360 nan 0.000 0.404 161 P HA 0.132 nan 4.420 nan 0.000 0.220 161 P C -0.960 176.229 177.300 -0.185 0.000 1.778 161 P CA -0.055 62.926 63.100 -0.199 0.000 0.912 161 P CB -0.083 31.535 31.700 -0.137 0.000 1.861 162 L N 0.257 121.330 121.223 -0.250 0.000 2.301 162 L HA 0.397 4.737 4.340 -0.000 0.000 0.264 162 L C 0.917 177.828 176.870 0.069 0.000 1.016 162 L CA -1.133 53.638 54.840 -0.116 0.000 0.821 162 L CB 1.423 43.371 42.059 -0.184 0.000 1.346 162 L HN 0.042 nan 8.230 nan 0.000 0.429 163 S N -0.524 115.236 115.700 0.100 0.000 2.560 163 S HA 0.389 4.859 4.470 -0.000 0.000 0.284 163 S C 1.039 175.748 174.600 0.181 0.000 1.327 163 S CA 0.201 58.469 58.200 0.113 0.000 1.055 163 S CB 0.545 63.785 63.200 0.067 0.000 0.868 163 S HN 1.439 nan 8.310 nan 0.000 0.506 164 G N 1.143 110.018 108.800 0.125 0.000 2.166 164 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 164 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 164 G C -0.182 174.770 174.900 0.086 0.000 0.986 164 G CA 0.518 45.670 45.100 0.086 0.000 0.683 164 G HN 0.842 nan 8.290 nan 0.000 0.527 165 Y N 0.684 120.997 120.300 0.021 0.000 2.336 165 Y HA 0.416 4.966 4.550 -0.000 0.000 0.335 165 Y C 0.836 176.760 175.900 0.040 0.000 1.046 165 Y CA -0.317 57.799 58.100 0.027 0.000 1.198 165 Y CB 0.861 39.316 38.460 -0.009 0.000 1.182 165 Y HN 0.301 nan 8.280 nan 0.000 0.502 166 N N 0.969 119.773 118.700 0.172 0.000 2.530 166 N HA 0.074 4.814 4.740 -0.000 0.000 0.273 166 N C 0.320 175.976 175.510 0.243 0.000 1.173 166 N CA 0.244 53.416 53.050 0.203 0.000 0.967 166 N CB 0.861 39.480 38.487 0.221 0.000 1.109 166 N HN 0.669 nan 8.380 nan 0.000 0.453 167 T N -1.620 113.049 114.554 0.192 0.000 3.170 167 T HA 0.159 4.509 4.350 -0.000 0.000 0.288 167 T C -0.291 174.593 174.700 0.307 0.000 0.992 167 T CA -0.553 61.592 62.100 0.074 0.000 0.909 167 T CB -0.223 68.624 68.868 -0.035 0.000 1.133 167 T HN 0.451 nan 8.240 nan 0.000 0.530 168 D N 0.768 121.404 120.400 0.394 0.000 2.317 168 D HA 0.241 4.881 4.640 -0.000 0.000 0.234 168 D C 0.435 176.997 176.300 0.436 0.000 1.112 168 D CA -0.843 53.374 54.000 0.362 0.000 0.840 168 D CB 1.007 41.943 40.800 0.227 0.000 1.078 168 D HN 0.064 nan 8.370 nan 0.000 0.486 169 F N 4.819 124.949 119.950 0.302 0.000 2.154 169 F HA -0.253 4.274 4.527 -0.000 0.000 0.301 169 F C 1.629 177.501 175.800 0.120 0.000 1.087 169 F CA 1.465 59.553 58.000 0.148 0.000 1.274 169 F CB 0.120 39.224 39.000 0.174 0.000 1.009 169 F HN 0.376 nan 8.300 nan 0.000 0.485 170 N N 0.009 118.849 118.700 0.235 0.000 2.309 170 N HA -0.119 4.621 4.740 -0.000 0.000 0.182 170 N C 1.991 177.515 175.510 0.022 0.000 1.018 170 N CA 1.376 54.497 53.050 0.119 0.000 0.876 170 N CB -0.531 38.069 38.487 0.188 0.000 0.972 170 N HN 0.249 nan 8.380 nan 0.000 0.434 171 V N 0.790 120.740 119.914 0.061 0.000 2.548 171 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 171 V C 1.935 178.022 176.094 -0.013 0.000 1.055 171 V CA 0.845 63.174 62.300 0.048 0.000 1.065 171 V CB -0.604 31.280 31.823 0.102 0.000 0.681 171 V HN 0.123 nan 8.190 nan 0.000 0.462 172 F N 1.890 121.657 119.950 -0.303 0.000 2.069 172 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 172 F C 2.363 177.870 175.800 -0.488 0.000 1.113 172 F CA 2.271 59.957 58.000 -0.523 0.000 1.214 172 F CB -0.688 37.630 39.000 -1.138 0.000 0.978 172 F HN 0.115 nan 8.300 nan 0.000 0.474 173 V N -1.707 117.797 119.914 -0.683 0.000 2.594 173 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 173 V C 2.208 178.076 176.094 -0.375 0.000 1.069 173 V CA 2.237 64.157 62.300 -0.634 0.000 1.082 173 V CB -0.979 30.581 31.823 -0.439 0.000 0.680 173 V HN 0.465 nan 8.190 nan 0.000 0.469 174 D N 0.699 120.975 120.400 -0.207 0.000 2.097 174 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 174 D C 1.781 177.947 176.300 -0.225 0.000 0.984 174 D CA 1.856 55.807 54.000 -0.082 0.000 0.826 174 D CB -0.062 40.763 40.800 0.041 0.000 0.973 174 D HN 0.500 nan 8.370 nan 0.000 0.460 175 D N 0.485 120.758 120.400 -0.211 0.000 2.117 175 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 175 D C 2.301 178.436 176.300 -0.274 0.000 0.987 175 D CA 0.502 54.388 54.000 -0.189 0.000 0.829 175 D CB -0.281 40.452 40.800 -0.111 0.000 0.961 175 D HN 0.392 nan 8.370 nan 0.000 0.460 176 I N 1.097 121.410 120.570 -0.428 0.000 2.179 176 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 176 I C 2.502 178.399 176.117 -0.367 0.000 1.088 176 I CA 0.996 62.039 61.300 -0.428 0.000 1.357 176 I CB -0.250 37.375 38.000 -0.626 0.000 1.051 176 I HN -0.076 nan 8.210 nan 0.000 0.409 177 A N 0.951 123.487 122.820 -0.473 0.000 1.877 177 A HA -0.258 4.061 4.320 -0.000 0.000 0.216 177 A C 2.446 179.713 177.584 -0.528 0.000 1.186 177 A CA 1.936 53.616 52.037 -0.595 0.000 0.620 177 A CB -0.692 17.700 19.000 -1.014 0.000 0.822 177 A HN 0.380 nan 8.150 nan 0.000 0.443 178 R N -0.308 119.892 120.500 -0.500 0.000 2.081 178 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 178 R C 2.261 178.482 176.300 -0.131 0.000 1.131 178 R CA 1.583 57.503 56.100 -0.301 0.000 0.960 178 R CB -0.468 29.710 30.300 -0.203 0.000 0.856 178 R HN 0.411 nan 8.270 nan 0.000 0.436 179 A N 1.039 123.804 122.820 -0.090 0.000 1.883 179 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 179 A C 2.236 179.868 177.584 0.079 0.000 1.186 179 A CA 1.769 53.836 52.037 0.051 0.000 0.624 179 A CB -0.470 18.530 19.000 -0.000 0.000 0.822 179 A HN 0.406 nan 8.150 nan 0.000 0.444 180 M N -0.925 118.687 119.600 0.020 0.000 2.394 180 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 180 M C 1.878 178.318 176.300 0.233 0.000 1.073 180 M CA 0.901 56.284 55.300 0.139 0.000 1.111 180 M CB -0.321 32.347 32.600 0.114 0.000 1.401 180 M HN 0.351 nan 8.290 nan 0.000 0.448 181 L N -0.529 120.761 121.223 0.111 0.000 2.240 181 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 181 L C 1.968 178.861 176.870 0.038 0.000 1.106 181 L CA 1.115 56.031 54.840 0.127 0.000 0.793 181 L CB -0.102 41.967 42.059 0.016 0.000 0.927 181 L HN 0.364 nan 8.230 nan 0.000 0.446 182 Q N -2.136 117.637 119.800 -0.046 0.000 2.246 182 Q HA 0.197 4.537 4.340 -0.000 0.000 0.222 182 Q C -0.372 175.357 176.000 -0.453 0.000 0.851 182 Q CA 0.055 55.697 55.803 -0.269 0.000 0.945 182 Q CB 1.058 29.525 28.738 -0.452 0.000 1.122 182 Q HN 0.412 nan 8.270 nan 0.000 0.508 183 H N -1.044 118.154 119.070 0.213 0.000 2.895 183 H HA 0.302 4.858 4.556 -0.000 0.000 0.373 183 H C 0.001 175.266 175.328 -0.106 0.000 1.174 183 H CA -0.538 55.571 56.048 0.101 0.000 1.144 183 H CB 1.831 31.596 29.762 0.006 0.000 1.793 183 H HN -0.076 nan 8.280 nan 0.000 0.551 184 R N 0.855 121.079 120.500 -0.460 0.000 2.127 184 R HA 0.138 4.478 4.340 -0.000 0.000 0.217 184 R C -0.277 175.815 176.300 -0.346 0.000 1.074 184 R CA 0.594 56.124 56.100 -0.950 0.000 0.991 184 R CB 0.530 30.099 30.300 -1.218 0.000 0.895 184 R HN 0.223 nan 8.270 nan 0.000 0.450 185 V N 2.333 122.142 119.914 -0.175 0.000 2.407 185 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 185 V C -0.543 175.534 176.094 -0.029 0.000 1.018 185 V CA -0.592 61.645 62.300 -0.105 0.000 0.842 185 V CB 1.694 33.453 31.823 -0.106 0.000 0.996 185 V HN 0.096 nan 8.190 nan 0.000 0.426 186 I N 4.721 125.269 120.570 -0.037 0.000 2.569 186 I HA 0.614 4.784 4.170 -0.000 0.000 0.296 186 I C -0.740 175.352 176.117 -0.042 0.000 1.028 186 I CA -1.026 60.267 61.300 -0.012 0.000 1.082 186 I CB 2.432 40.429 38.000 -0.006 0.000 1.264 186 I HN 0.237 nan 8.210 nan 0.000 0.429 187 V N 6.642 126.545 119.914 -0.018 0.000 2.448 187 V HA 0.472 4.591 4.120 -0.000 0.000 0.295 187 V C -0.211 175.869 176.094 -0.023 0.000 1.025 187 V CA -0.446 61.806 62.300 -0.080 0.000 0.859 187 V CB 2.106 33.827 31.823 -0.171 0.000 0.988 187 V HN 0.468 nan 8.190 nan 0.000 0.431 188 I N 3.899 124.469 120.570 -0.000 0.000 2.355 188 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 188 I C -0.635 175.541 176.117 0.099 0.000 0.999 188 I CA -0.340 61.022 61.300 0.104 0.000 1.163 188 I CB 1.611 39.715 38.000 0.172 0.000 1.316 188 I HN 0.516 nan 8.210 nan 0.000 0.454 189 D N 5.989 126.470 120.400 0.134 0.000 2.396 189 D HA 0.250 4.890 4.640 -0.000 0.000 0.225 189 D C -0.301 176.120 176.300 0.203 0.000 1.121 189 D CA 0.501 54.590 54.000 0.150 0.000 0.853 189 D CB 0.794 41.717 40.800 0.205 0.000 1.043 189 D HN 0.513 nan 8.370 nan 0.000 0.500 190 S N 3.368 119.154 115.700 0.144 0.000 2.972 190 S HA -0.148 4.322 4.470 -0.000 0.000 0.824 190 S C -0.188 174.500 174.600 0.148 0.000 0.724 190 S CA -0.518 57.750 58.200 0.113 0.000 1.535 190 S CB -1.092 62.145 63.200 0.062 0.000 1.078 190 S HN 0.580 nan 8.310 nan 0.000 0.653 191 L N 4.184 125.493 121.223 0.144 0.000 2.998 191 L HA 0.242 4.582 4.340 -0.000 0.000 0.234 191 L C 1.178 178.144 176.870 0.160 0.000 1.350 191 L CA -0.140 54.814 54.840 0.189 0.000 1.202 191 L CB -0.160 42.001 42.059 0.170 0.000 1.583 191 L HN 0.530 nan 8.230 nan 0.000 0.456 192 K N 0.108 120.576 120.400 0.114 0.000 2.132 192 K HA 0.078 4.398 4.320 -0.000 0.000 0.240 192 K C 0.846 177.528 176.600 0.136 0.000 1.036 192 K CA -0.259 56.058 56.287 0.049 0.000 0.888 192 K CB 0.510 32.951 32.500 -0.098 0.000 1.071 192 K HN 0.280 nan 8.250 nan 0.000 0.502 193 N N -1.425 117.322 118.700 0.078 0.000 2.782 193 N HA -0.274 4.466 4.740 -0.000 0.000 0.218 193 N C 0.155 175.745 175.510 0.135 0.000 0.208 193 N CA 1.653 54.770 53.050 0.112 0.000 3.966 193 N CB -1.352 37.256 38.487 0.201 0.000 0.926 193 N HN 0.395 nan 8.380 nan 0.000 0.246 194 V N 3.599 123.644 119.914 0.218 0.000 2.673 194 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 194 V C 1.231 177.413 176.094 0.146 0.000 1.046 194 V CA 0.310 62.729 62.300 0.199 0.000 1.126 194 V CB -0.634 31.370 31.823 0.302 0.000 0.934 194 V HN 0.353 nan 8.190 nan 0.000 0.487 208 S N 5.300 120.955 115.700 -0.075 0.000 2.593 208 S HA 0.369 4.839 4.470 -0.000 0.000 0.269 208 S C 1.147 175.711 174.600 -0.059 0.000 1.334 208 S CA -0.277 57.858 58.200 -0.108 0.000 1.015 208 S CB 1.347 64.416 63.200 -0.218 0.000 0.912 208 S HN 0.680 nan 8.310 nan 0.000 0.541 209 R N 1.340 121.818 120.500 -0.037 0.000 2.096 209 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 209 R C 2.518 178.871 176.300 0.089 0.000 1.127 209 R CA 1.372 57.498 56.100 0.043 0.000 0.968 209 R CB -1.131 29.185 30.300 0.026 0.000 0.861 209 R HN 0.879 nan 8.270 nan 0.000 0.440 210 G N 0.762 109.554 108.800 -0.013 0.000 2.421 210 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 210 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 210 G C 1.545 176.497 174.900 0.086 0.000 1.171 210 G CA 0.778 45.916 45.100 0.064 0.000 0.775 210 G HN 0.408 nan 8.290 nan 0.000 0.543 211 A N 0.140 122.817 122.820 -0.239 0.000 1.933 211 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 211 A C 2.162 179.844 177.584 0.164 0.000 1.175 211 A CA 1.518 53.550 52.037 -0.009 0.000 0.628 211 A CB -0.493 18.434 19.000 -0.120 0.000 0.814 211 A HN 0.389 nan 8.150 nan 0.000 0.444 212 F N 1.086 121.044 119.950 0.013 0.000 2.206 212 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 212 F C 1.705 177.542 175.800 0.061 0.000 1.090 212 F CA 1.773 59.795 58.000 0.036 0.000 1.323 212 F CB -0.084 38.923 39.000 0.012 0.000 1.028 212 F HN 0.220 nan 8.300 nan 0.000 0.492 213 D N 0.428 120.896 120.400 0.114 0.000 2.117 213 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 213 D C 2.547 178.840 176.300 -0.011 0.000 0.982 213 D CA 0.914 54.935 54.000 0.035 0.000 0.828 213 D CB -0.608 40.266 40.800 0.122 0.000 0.967 213 D HN 0.250 nan 8.370 nan 0.000 0.464 214 L N 0.857 122.130 121.223 0.083 0.000 1.989 214 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 214 L C 2.309 179.182 176.870 0.004 0.000 1.071 214 L CA 1.283 56.167 54.840 0.074 0.000 0.749 214 L CB -0.665 41.532 42.059 0.229 0.000 0.890 214 L HN 0.080 nan 8.230 nan 0.000 0.431 215 L N 0.328 121.542 121.223 -0.015 0.000 2.079 215 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 215 L C 2.598 179.392 176.870 -0.126 0.000 1.081 215 L CA 2.319 57.125 54.840 -0.057 0.000 0.752 215 L CB -0.611 41.405 42.059 -0.072 0.000 0.896 215 L HN 0.488 nan 8.230 nan 0.000 0.433 216 S N -2.932 112.633 115.700 -0.225 0.000 2.575 216 S HA 0.082 4.552 4.470 -0.000 0.000 0.215 216 S C 1.127 175.667 174.600 -0.101 0.000 0.966 216 S CA 0.269 58.347 58.200 -0.203 0.000 0.911 216 S CB -0.174 62.819 63.200 -0.345 0.000 0.780 216 S HN 0.468 nan 8.310 nan 0.000 0.514 217 D N 1.259 121.616 120.400 -0.072 0.000 2.514 217 D HA 0.273 4.913 4.640 -0.000 0.000 0.249 217 D C 1.671 177.955 176.300 -0.028 0.000 1.036 217 D CA 0.012 53.990 54.000 -0.037 0.000 0.911 217 D CB -0.325 40.453 40.800 -0.036 0.000 1.145 217 D HN 0.315 nan 8.370 nan 0.000 0.495 218 I N 1.537 122.083 120.570 -0.040 0.000 2.185 218 I HA -0.249 3.920 4.170 -0.000 0.000 0.246 218 I C 2.104 178.220 176.117 -0.001 0.000 1.088 218 I CA 1.764 63.042 61.300 -0.037 0.000 1.347 218 I CB -0.050 37.922 38.000 -0.046 0.000 1.041 218 I HN 0.023 nan 8.210 nan 0.000 0.415 219 G N -0.199 108.602 108.800 0.000 0.000 2.421 219 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 219 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 219 G C 1.722 176.644 174.900 0.036 0.000 1.171 219 G CA 0.739 45.846 45.100 0.011 0.000 0.775 219 G HN 0.571 nan 8.290 nan 0.000 0.543 220 A N 0.443 123.291 122.820 0.047 0.000 1.930 220 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 220 A C 2.471 180.160 177.584 0.175 0.000 1.175 220 A CA 1.727 53.817 52.037 0.088 0.000 0.627 220 A CB -0.335 18.716 19.000 0.084 0.000 0.815 220 A HN 0.387 nan 8.150 nan 0.000 0.443 221 M N -0.455 119.246 119.600 0.169 0.000 2.086 221 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 221 M C 2.563 179.133 176.300 0.450 0.000 1.067 221 M CA 1.626 57.114 55.300 0.312 0.000 1.116 221 M CB -0.439 32.166 32.600 0.009 0.000 1.348 221 M HN 0.464 nan 8.290 nan 0.000 0.407 222 A N 0.289 123.243 122.820 0.224 0.000 1.902 222 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 222 A C 2.364 180.027 177.584 0.132 0.000 1.181 222 A CA 1.925 54.072 52.037 0.184 0.000 0.623 222 A CB -1.018 18.033 19.000 0.086 0.000 0.818 222 A HN 0.507 nan 8.150 nan 0.000 0.443 223 A N -0.676 122.184 122.820 0.067 0.000 1.933 223 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 223 A C 2.415 179.958 177.584 -0.068 0.000 1.175 223 A CA 2.014 54.020 52.037 -0.052 0.000 0.628 223 A CB -0.748 18.210 19.000 -0.069 0.000 0.814 223 A HN 0.445 nan 8.150 nan 0.000 0.444 224 S N -0.846 114.919 115.700 0.109 0.000 2.383 224 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 224 S C 2.096 176.797 174.600 0.167 0.000 1.026 224 S CA 1.553 59.852 58.200 0.166 0.000 0.981 224 S CB -0.243 63.071 63.200 0.190 0.000 0.818 224 S HN 0.644 nan 8.310 nan 0.000 0.472 225 R N 0.940 121.500 120.500 0.101 0.000 2.090 225 R HA 0.078 4.418 4.340 -0.000 0.000 0.228 225 R C 1.334 177.825 176.300 0.319 0.000 1.110 225 R CA 1.449 57.589 56.100 0.066 0.000 0.973 225 R CB -0.506 29.919 30.300 0.208 0.000 0.869 225 R HN 0.414 nan 8.270 nan 0.000 0.440 226 G N -1.064 107.870 108.800 0.222 0.000 2.144 226 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 226 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 226 G C 0.229 175.272 174.900 0.237 0.000 0.988 226 G CA 0.091 45.305 45.100 0.191 0.000 0.659 226 G HN 0.601 nan 8.290 nan 0.000 0.522 227 C N -0.928 118.502 119.300 0.218 0.000 2.345 227 C HA 0.921 5.381 4.460 -0.000 0.000 0.370 227 C C 0.702 175.702 174.990 0.018 0.000 1.209 227 C CA -0.929 58.133 59.018 0.074 0.000 2.133 227 C CB 1.793 29.621 27.740 0.148 0.000 2.293 227 C HN 1.036 nan 8.230 nan 0.000 0.544 228 V N 1.851 121.742 119.914 -0.037 0.000 2.495 228 V HA 0.671 4.791 4.120 -0.000 0.000 0.298 228 V C -0.671 175.398 176.094 -0.040 0.000 1.031 228 V CA -0.241 62.039 62.300 -0.035 0.000 0.871 228 V CB 1.794 33.585 31.823 -0.053 0.000 0.988 228 V HN 0.908 nan 8.190 nan 0.000 0.432 229 V N 8.338 128.236 119.914 -0.028 0.000 2.357 229 V HA 0.486 4.606 4.120 -0.000 0.000 0.284 229 V C -0.022 176.044 176.094 -0.046 0.000 1.018 229 V CA -0.339 61.942 62.300 -0.033 0.000 0.841 229 V CB 1.417 33.229 31.823 -0.019 0.000 0.991 229 V HN 0.722 nan 8.190 nan 0.000 0.437 230 I N 4.954 125.479 120.570 -0.075 0.000 2.307 230 I HA 0.627 4.797 4.170 -0.000 0.000 0.287 230 I C 0.483 176.554 176.117 -0.076 0.000 1.054 230 I CA -0.121 61.119 61.300 -0.100 0.000 1.218 230 I CB 1.145 39.038 38.000 -0.179 0.000 1.398 230 I HN 0.636 nan 8.210 nan 0.000 0.475 231 A N 4.825 127.625 122.820 -0.034 0.000 2.318 231 A HA 0.711 5.031 4.320 -0.000 0.000 0.324 231 A C 0.115 177.705 177.584 0.009 0.000 1.170 231 A CA -0.545 51.497 52.037 0.009 0.000 0.810 231 A CB 1.025 20.060 19.000 0.058 0.000 1.198 231 A HN 0.674 nan 8.150 nan 0.000 0.484 232 S N 1.441 117.153 115.700 0.020 0.000 2.562 232 S HA 0.641 5.111 4.470 -0.000 0.000 0.275 232 S C -0.625 174.012 174.600 0.062 0.000 1.281 232 S CA -0.481 57.737 58.200 0.030 0.000 1.045 232 S CB 1.131 64.348 63.200 0.029 0.000 0.962 232 S HN 1.310 nan 8.310 nan 0.000 0.503 233 L N 2.561 123.824 121.223 0.067 0.000 2.457 233 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 233 L C -1.624 175.287 176.870 0.068 0.000 0.979 233 L CA -0.526 54.355 54.840 0.069 0.000 0.857 233 L CB 1.124 43.224 42.059 0.069 0.000 1.213 233 L HN 0.768 nan 8.230 nan 0.000 0.418 234 N N 6.594 125.329 118.700 0.058 0.000 2.422 234 N HA 0.425 5.165 4.740 -0.000 0.000 0.264 234 N C -2.183 173.351 175.510 0.040 0.000 1.063 234 N CA -1.140 51.941 53.050 0.051 0.000 0.959 234 N CB 0.958 39.469 38.487 0.039 0.000 1.087 234 N HN 0.446 nan 8.380 nan 0.000 0.483 235 P HA 0.015 nan 4.420 nan 0.000 0.249 235 P C 0.157 177.469 177.300 0.020 0.000 1.686 235 P CA 0.060 63.178 63.100 0.030 0.000 0.873 235 P CB -0.085 31.631 31.700 0.027 0.000 1.828 236 T N -0.265 114.300 114.554 0.018 0.000 2.570 236 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 236 T C 0.964 175.668 174.700 0.006 0.000 1.071 236 T CA 1.356 63.461 62.100 0.008 0.000 1.172 236 T CB -0.911 67.958 68.868 0.001 0.000 0.864 236 T HN 0.317 nan 8.240 nan 0.000 0.421 237 S N 2.710 118.414 115.700 0.008 0.000 3.184 237 S HA 0.067 4.537 4.470 -0.000 0.000 0.376 237 S C 0.219 174.823 174.600 0.007 0.000 1.163 237 S CA 0.075 58.279 58.200 0.007 0.000 1.314 237 S CB -1.269 61.939 63.200 0.012 0.000 0.962 237 S HN 0.618 nan 8.310 nan 0.000 0.543 238 N N 1.337 120.039 118.700 0.003 0.000 4.753 238 N HA -0.172 4.568 4.740 -0.000 0.000 0.349 238 N C -0.495 175.016 175.510 0.003 0.000 1.769 238 N CA 0.317 53.368 53.050 0.003 0.000 2.863 238 N CB -0.291 38.199 38.487 0.004 0.000 0.423 238 N HN 0.674 nan 8.380 nan 0.000 0.781 239 D N -0.467 119.933 120.400 0.000 0.000 2.500 239 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 239 D C -0.193 176.106 176.300 -0.002 0.000 1.159 239 D CA -0.084 53.916 54.000 -0.001 0.000 0.828 239 D CB 0.366 41.164 40.800 -0.003 0.000 1.039 239 D HN 0.481 nan 8.370 nan 0.000 0.512 240 D N 0.302 120.702 120.400 -0.001 0.000 2.335 240 D HA -0.038 4.602 4.640 -0.000 0.000 0.236 240 D C 0.277 176.576 176.300 -0.002 0.000 1.297 240 D CA 0.126 54.125 54.000 -0.002 0.000 0.906 240 D CB 0.831 41.630 40.800 -0.000 0.000 1.164 240 D HN -0.249 nan 8.370 nan 0.000 0.469 241 K N 1.364 121.762 120.400 -0.002 0.000 3.077 241 K HA 0.108 4.428 4.320 -0.000 0.000 0.269 241 K C 0.428 177.029 176.600 0.001 0.000 0.973 241 K CA 0.075 56.360 56.287 -0.003 0.000 1.162 241 K CB -0.360 32.138 32.500 -0.004 0.000 1.079 241 K HN 0.358 nan 8.250 nan 0.000 0.456 242 I N 0.265 120.837 120.570 0.003 0.000 3.684 242 I HA -0.096 4.074 4.170 -0.000 0.000 0.304 242 I C 1.468 177.590 176.117 0.010 0.000 1.278 242 I CA 0.562 61.866 61.300 0.007 0.000 1.272 242 I CB -0.775 37.230 38.000 0.008 0.000 1.029 242 I HN 0.030 nan 8.210 nan 0.000 0.458 243 V N -1.362 118.557 119.914 0.007 0.000 3.241 243 V HA -0.084 4.036 4.120 -0.000 0.000 0.269 243 V C 1.852 177.952 176.094 0.011 0.000 1.151 243 V CA 1.285 63.591 62.300 0.010 0.000 1.158 243 V CB -0.672 31.154 31.823 0.005 0.000 0.764 243 V HN 0.149 nan 8.190 nan 0.000 0.508 244 E N -0.174 120.031 120.200 0.009 0.000 2.442 244 E HA 0.128 4.478 4.350 -0.000 0.000 0.195 244 E C 1.479 178.087 176.600 0.014 0.000 1.030 244 E CA 0.484 56.889 56.400 0.009 0.000 0.869 244 E CB 0.196 29.899 29.700 0.005 0.000 0.857 244 E HN 0.650 nan 8.360 nan 0.000 0.505 245 L N -0.131 121.102 121.223 0.016 0.000 2.013 245 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 245 L C 2.227 179.113 176.870 0.026 0.000 1.081 245 L CA 1.772 56.625 54.840 0.021 0.000 0.751 245 L CB -0.940 41.131 42.059 0.021 0.000 0.901 245 L HN 0.132 nan 8.230 nan 0.000 0.440 246 V N -1.493 118.438 119.914 0.029 0.000 2.380 246 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 246 V C 1.772 177.885 176.094 0.032 0.000 1.063 246 V CA 1.687 64.008 62.300 0.035 0.000 1.055 246 V CB -1.294 30.552 31.823 0.038 0.000 0.657 246 V HN 0.497 nan 8.190 nan 0.000 0.455 247 K N -0.155 120.261 120.400 0.027 0.000 2.156 247 K HA 0.063 4.383 4.320 -0.000 0.000 0.242 247 K C 1.214 177.826 176.600 0.020 0.000 1.033 247 K CA 0.654 56.956 56.287 0.024 0.000 0.878 247 K CB 0.490 33.001 32.500 0.019 0.000 1.057 247 K HN 0.436 nan 8.250 nan 0.000 0.505 248 E N 0.048 120.257 120.200 0.015 0.000 4.609 248 E HA -0.349 4.001 4.350 -0.000 0.000 0.178 248 E C 1.003 177.613 176.600 0.016 0.000 1.274 248 E CA 2.700 59.107 56.400 0.013 0.000 2.344 248 E CB -1.852 27.856 29.700 0.013 0.000 1.833 248 E HN 0.671 nan 8.360 nan 0.000 0.404 249 A N -0.048 122.785 122.820 0.022 0.000 2.015 249 A HA -0.001 4.318 4.320 -0.000 0.000 0.219 249 A C 2.317 179.915 177.584 0.022 0.000 1.163 249 A CA 2.173 54.227 52.037 0.027 0.000 0.646 249 A CB -0.457 18.565 19.000 0.037 0.000 0.806 249 A HN 0.362 nan 8.150 nan 0.000 0.448 250 S N -0.937 114.776 115.700 0.023 0.000 2.348 250 S HA -0.076 4.394 4.470 -0.000 0.000 0.219 250 S C 2.048 176.655 174.600 0.011 0.000 1.033 250 S CA 1.040 59.252 58.200 0.021 0.000 0.974 250 S CB -0.292 62.925 63.200 0.027 0.000 0.868 250 S HN 0.663 nan 8.310 nan 0.000 0.459 251 R N 0.987 121.492 120.500 0.008 0.000 2.159 251 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 251 R C 2.355 178.652 176.300 -0.004 0.000 1.131 251 R CA 1.494 57.593 56.100 -0.001 0.000 0.982 251 R CB -0.311 29.988 30.300 -0.001 0.000 0.868 251 R HN 0.351 nan 8.270 nan 0.000 0.453 252 S N -0.576 115.125 115.700 0.001 0.000 2.446 252 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 252 S C 0.733 175.329 174.600 -0.006 0.000 1.016 252 S CA 0.867 59.066 58.200 -0.000 0.000 0.943 252 S CB 0.095 63.300 63.200 0.008 0.000 0.786 252 S HN 0.467 nan 8.310 nan 0.000 0.508 253 N N 0.603 119.298 118.700 -0.008 0.000 2.204 253 N HA 0.322 5.062 4.740 -0.000 0.000 0.219 253 N C -1.034 174.469 175.510 -0.013 0.000 1.151 253 N CA -0.138 52.902 53.050 -0.016 0.000 0.867 253 N CB 1.158 39.629 38.487 -0.027 0.000 1.043 253 N HN 0.052 nan 8.380 nan 0.000 0.516 254 S N -1.277 114.417 115.700 -0.011 0.000 2.532 254 S HA 0.298 4.768 4.470 -0.000 0.000 0.301 254 S C 0.879 175.465 174.600 -0.024 0.000 1.083 254 S CA -0.686 57.507 58.200 -0.012 0.000 1.025 254 S CB 1.936 65.132 63.200 -0.006 0.000 1.056 254 S HN 0.079 nan 8.310 nan 0.000 0.494 255 T N 1.618 116.156 114.554 -0.028 0.000 2.937 255 T HA 0.121 4.471 4.350 -0.000 0.000 0.260 255 T C 0.445 175.113 174.700 -0.054 0.000 1.051 255 T CA 0.696 62.769 62.100 -0.046 0.000 1.141 255 T CB 0.086 68.927 68.868 -0.045 0.000 0.879 255 T HN 0.489 nan 8.240 nan 0.000 0.459 256 S N -0.095 115.585 115.700 -0.033 0.000 2.569 256 S HA 0.684 5.154 4.470 -0.000 0.000 0.280 256 S C -1.379 173.211 174.600 -0.018 0.000 1.111 256 S CA -0.792 57.389 58.200 -0.032 0.000 0.887 256 S CB 2.184 65.381 63.200 -0.006 0.000 1.095 256 S HN 0.173 nan 8.310 nan 0.000 0.476 257 L N 2.153 123.363 121.223 -0.021 0.000 2.365 257 L HA 0.718 5.058 4.340 -0.000 0.000 0.273 257 L C -1.482 175.391 176.870 0.005 0.000 1.000 257 L CA -0.768 54.070 54.840 -0.003 0.000 0.819 257 L CB 1.907 43.964 42.059 -0.002 0.000 1.284 257 L HN 0.430 nan 8.230 nan 0.000 0.418 258 V N 5.243 125.179 119.914 0.037 0.000 2.380 258 V HA 0.430 4.549 4.120 -0.000 0.000 0.286 258 V C -0.186 176.035 176.094 0.212 0.000 1.015 258 V CA -0.435 61.914 62.300 0.083 0.000 0.834 258 V CB 1.643 33.471 31.823 0.010 0.000 1.009 258 V HN 0.548 nan 8.190 nan 0.000 0.428 259 I N 2.264 122.973 120.570 0.231 0.000 2.530 259 I HA 0.824 4.994 4.170 -0.000 0.000 0.297 259 I C 0.443 176.651 176.117 0.152 0.000 1.011 259 I CA -0.513 60.915 61.300 0.214 0.000 1.107 259 I CB 2.370 40.413 38.000 0.071 0.000 1.285 259 I HN 0.550 nan 8.210 nan 0.000 0.436 260 S N 3.150 118.759 115.700 -0.152 0.000 2.593 260 S HA 0.531 5.001 4.470 -0.000 0.000 0.269 260 S C 0.318 174.686 174.600 -0.388 0.000 1.334 260 S CA -0.045 57.700 58.200 -0.758 0.000 1.015 260 S CB 1.156 63.723 63.200 -1.055 0.000 0.912 260 S HN 0.905 nan 8.310 nan 0.000 0.541 261 T N -1.990 112.319 114.554 -0.407 0.000 2.841 261 T HA 0.468 4.818 4.350 -0.000 0.000 0.276 261 T C 0.052 174.632 174.700 -0.199 0.000 1.003 261 T CA -0.308 61.659 62.100 -0.221 0.000 0.995 261 T CB 0.624 69.398 68.868 -0.156 0.000 1.260 261 T HN 0.558 nan 8.240 nan 0.000 0.581 262 D N -0.420 119.905 120.400 -0.125 0.000 2.363 262 D HA 0.096 4.736 4.640 -0.000 0.000 0.220 262 D C 0.416 176.663 176.300 -0.089 0.000 0.994 262 D CA 0.011 53.953 54.000 -0.098 0.000 0.890 262 D CB -0.477 40.285 40.800 -0.064 0.000 0.906 262 D HN 0.308 nan 8.370 nan 0.000 0.530 263 V N 1.903 121.757 119.914 -0.099 0.000 2.370 263 V HA 0.097 4.217 4.120 -0.000 0.000 0.279 263 V C 0.060 176.093 176.094 -0.103 0.000 1.029 263 V CA -0.988 61.269 62.300 -0.073 0.000 0.870 263 V CB 1.310 33.105 31.823 -0.046 0.000 0.984 263 V HN 0.030 nan 8.190 nan 0.000 0.451 264 D N 4.027 124.386 120.400 -0.068 0.000 2.493 264 D HA 0.249 4.889 4.640 -0.000 0.000 0.240 264 D C 1.280 177.560 176.300 -0.033 0.000 1.142 264 D CA 1.711 55.676 54.000 -0.057 0.000 0.872 264 D CB 1.255 42.056 40.800 0.002 0.000 1.173 264 D HN 0.975 nan 8.370 nan 0.000 0.467 265 G N 2.541 111.315 108.800 -0.042 0.000 2.225 265 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.254 265 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.254 265 G C 0.369 175.301 174.900 0.054 0.000 0.988 265 G CA 0.443 45.572 45.100 0.048 0.000 0.625 265 G HN 0.599 nan 8.290 nan 0.000 0.527 266 E N -0.313 119.818 120.200 -0.115 0.000 2.216 266 E HA 0.569 4.919 4.350 -0.000 0.000 0.279 266 E C -0.680 175.765 176.600 -0.257 0.000 0.997 266 E CA -1.078 55.289 56.400 -0.055 0.000 0.817 266 E CB 0.716 30.390 29.700 -0.044 0.000 1.096 266 E HN 0.288 nan 8.360 nan 0.000 0.393 267 W N 1.850 123.135 121.300 -0.025 0.000 2.950 267 W HA 0.349 5.009 4.660 -0.000 0.000 0.340 267 W C -0.566 175.922 176.519 -0.052 0.000 1.139 267 W CA -0.652 56.673 57.345 -0.035 0.000 1.188 267 W CB 1.612 31.049 29.460 -0.038 0.000 1.426 267 W HN 0.417 nan 8.180 nan 0.000 0.531 268 Q N 1.077 120.973 119.800 0.160 0.000 2.316 268 Q HA 0.674 5.013 4.340 -0.000 0.000 0.264 268 Q C -1.450 174.531 176.000 -0.033 0.000 0.987 268 Q CA -0.590 55.225 55.803 0.020 0.000 0.852 268 Q CB 1.933 30.667 28.738 -0.007 0.000 1.287 268 Q HN 0.383 nan 8.270 nan 0.000 0.448 269 V N 5.142 124.924 119.914 -0.220 0.000 2.384 269 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 269 V C -0.780 175.156 176.094 -0.264 0.000 1.020 269 V CA -0.770 61.352 62.300 -0.295 0.000 0.850 269 V CB 1.308 32.745 31.823 -0.643 0.000 0.987 269 V HN 0.657 nan 8.190 nan 0.000 0.436 270 L N 4.686 125.825 121.223 -0.140 0.000 2.305 270 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 270 L C 0.116 176.924 176.870 -0.104 0.000 1.013 270 L CA 0.129 54.904 54.840 -0.108 0.000 0.819 270 L CB 1.493 43.512 42.059 -0.066 0.000 1.227 270 L HN 0.793 nan 8.230 nan 0.000 0.417 271 T N 3.124 117.602 114.554 -0.126 0.000 2.861 271 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 271 T C -0.214 174.356 174.700 -0.216 0.000 1.003 271 T CA -0.779 61.229 62.100 -0.153 0.000 0.977 271 T CB 1.363 70.138 68.868 -0.155 0.000 0.996 271 T HN 0.580 nan 8.240 nan 0.000 0.448 272 R N 3.275 123.649 120.500 -0.209 0.000 2.210 272 R HA 0.299 4.639 4.340 -0.000 0.000 0.338 272 R C 1.541 177.616 176.300 -0.376 0.000 1.062 272 R CA -0.117 55.848 56.100 -0.225 0.000 0.902 272 R CB 0.662 30.876 30.300 -0.142 0.000 1.050 272 R HN 0.899 nan 8.270 nan 0.000 0.461 273 T N -0.821 113.434 114.554 -0.499 0.000 3.113 273 T HA 0.208 4.558 4.350 -0.000 0.000 0.256 273 T C 0.897 175.345 174.700 -0.420 0.000 1.131 273 T CA 0.282 61.898 62.100 -0.806 0.000 1.074 273 T CB 0.334 68.641 68.868 -0.936 0.000 0.944 273 T HN 0.701 nan 8.240 nan 0.000 0.516 274 G N 0.450 109.106 108.800 -0.239 0.000 2.336 274 G HA2 0.240 4.200 3.960 -0.000 0.000 0.300 274 G HA3 0.240 4.200 3.960 -0.000 0.000 0.300 274 G C -1.673 173.182 174.900 -0.075 0.000 1.375 274 G CA -0.975 44.045 45.100 -0.133 0.000 0.885 274 G HN 0.288 nan 8.290 nan 0.000 0.599 275 E N 0.176 120.350 120.200 -0.044 0.000 2.491 275 E HA 0.373 4.723 4.350 -0.000 0.000 0.250 275 E C 1.464 178.066 176.600 0.004 0.000 1.061 275 E CA 1.286 57.679 56.400 -0.011 0.000 0.942 275 E CB -0.353 29.351 29.700 0.005 0.000 0.957 275 E HN 2.210 nan 8.360 nan 0.000 0.480 276 G N 3.617 112.425 108.800 0.013 0.000 2.168 276 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 276 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 276 G C -0.014 174.901 174.900 0.025 0.000 0.977 276 G CA 0.400 45.520 45.100 0.033 0.000 0.659 276 G HN 0.426 nan 8.290 nan 0.000 0.533 277 L N 0.020 121.246 121.223 0.004 0.000 2.488 277 L HA 0.506 4.846 4.340 -0.000 0.000 0.249 277 L C 1.213 178.081 176.870 -0.004 0.000 1.151 277 L CA -0.546 54.306 54.840 0.019 0.000 0.806 277 L CB 0.316 42.381 42.059 0.010 0.000 1.261 277 L HN 0.326 nan 8.230 nan 0.000 0.484 278 Q N 0.515 120.326 119.800 0.019 0.000 2.373 278 Q HA 0.190 4.530 4.340 -0.000 0.000 0.255 278 Q C -0.260 175.703 176.000 -0.062 0.000 0.980 278 Q CA -0.034 55.769 55.803 0.000 0.000 0.882 278 Q CB 0.703 29.466 28.738 0.043 0.000 1.249 278 Q HN 0.288 nan 8.270 nan 0.000 0.438 279 R N 3.187 123.653 120.500 -0.057 0.000 2.221 279 R HA 0.326 4.666 4.340 -0.000 0.000 0.327 279 R C -0.934 175.325 176.300 -0.068 0.000 1.033 279 R CA -0.243 55.804 56.100 -0.088 0.000 0.887 279 R CB 0.308 30.569 30.300 -0.066 0.000 1.057 279 R HN 0.544 nan 8.270 nan 0.000 0.455 280 L N 2.259 123.424 121.223 -0.096 0.000 2.387 280 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 280 L C 0.352 177.194 176.870 -0.046 0.000 1.059 280 L CA -0.683 54.133 54.840 -0.040 0.000 0.801 280 L CB 1.884 43.935 42.059 -0.014 0.000 1.223 280 L HN 0.625 nan 8.230 nan 0.000 0.456 281 T N 0.440 114.986 114.554 -0.013 0.000 2.993 281 T HA 0.504 4.854 4.350 -0.000 0.000 0.312 281 T C -1.308 173.388 174.700 -0.006 0.000 1.115 281 T CA -0.517 61.549 62.100 -0.056 0.000 1.027 281 T CB 0.818 69.659 68.868 -0.045 0.000 1.116 281 T HN 0.858 nan 8.240 nan 0.000 0.464 282 H N 0.745 119.737 119.070 -0.131 0.000 3.008 282 H HA 0.633 5.189 4.556 -0.000 0.000 0.354 282 H C -1.433 173.834 175.328 -0.100 0.000 1.252 282 H CA -0.783 55.162 56.048 -0.173 0.000 1.117 282 H CB 1.351 30.799 29.762 -0.523 0.000 1.857 282 H HN 0.528 nan 8.280 nan 0.000 0.547 283 T N 1.709 116.328 114.554 0.107 0.000 2.945 283 T HA 0.473 4.823 4.350 -0.000 0.000 0.286 283 T C -0.511 174.313 174.700 0.207 0.000 1.025 283 T CA -0.669 61.491 62.100 0.101 0.000 1.039 283 T CB 1.251 70.176 68.868 0.094 0.000 1.068 283 T HN 0.253 nan 8.240 nan 0.000 0.497 284 L N 2.723 124.059 121.223 0.190 0.000 2.386 284 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 284 L C -0.649 176.331 176.870 0.183 0.000 0.993 284 L CA -0.569 54.402 54.840 0.218 0.000 0.819 284 L CB 2.090 44.279 42.059 0.216 0.000 1.294 284 L HN 0.487 nan 8.230 nan 0.000 0.414 285 Q N 1.883 121.758 119.800 0.126 0.000 2.309 285 Q HA 0.806 5.145 4.340 -0.000 0.000 0.264 285 Q C -0.284 175.578 176.000 -0.229 0.000 1.008 285 Q CA -0.469 55.364 55.803 0.051 0.000 0.853 285 Q CB 2.319 31.158 28.738 0.169 0.000 1.314 285 Q HN 0.751 nan 8.270 nan 0.000 0.448 286 T N -2.144 112.244 114.554 -0.278 0.000 2.841 286 T HA 0.872 5.222 4.350 -0.000 0.000 0.296 286 T C -0.654 173.838 174.700 -0.348 0.000 1.166 286 T CA -0.705 61.113 62.100 -0.469 0.000 1.007 286 T CB 1.732 70.479 68.868 -0.203 0.000 1.253 286 T HN 0.604 nan 8.240 nan 0.000 0.511 287 S N -0.061 115.464 115.700 -0.292 0.000 2.547 287 S HA 0.632 5.102 4.470 -0.000 0.000 0.270 287 S C -1.810 172.710 174.600 -0.132 0.000 1.150 287 S CA -1.042 57.111 58.200 -0.077 0.000 0.850 287 S CB 0.593 63.910 63.200 0.196 0.000 1.118 287 S HN 0.735 nan 8.310 nan 0.000 0.461 288 Y N 0.731 121.078 120.300 0.078 0.000 2.335 288 Y HA 0.714 5.264 4.550 -0.000 0.000 0.323 288 Y C 1.277 177.209 175.900 0.053 0.000 1.224 288 Y CA 0.758 58.895 58.100 0.061 0.000 1.241 288 Y CB 1.370 39.862 38.460 0.053 0.000 1.235 288 Y HN 1.117 nan 8.280 nan 0.000 0.492 289 G N 0.308 109.246 108.800 0.229 0.000 3.135 289 G HA2 0.288 4.248 3.960 -0.000 0.000 0.159 289 G HA3 0.288 4.248 3.960 -0.000 0.000 0.159 289 G C -1.132 173.816 174.900 0.079 0.000 1.244 289 G CA -0.739 44.435 45.100 0.123 0.000 0.965 289 G HN 0.532 nan 8.290 nan 0.000 0.599 290 E N -0.286 119.917 120.200 0.004 0.000 2.366 290 E HA 0.245 4.594 4.350 -0.000 0.000 0.266 290 E C -0.222 176.335 176.600 -0.072 0.000 1.051 290 E CA -0.378 55.938 56.400 -0.139 0.000 0.884 290 E CB 0.141 29.683 29.700 -0.263 0.000 1.006 290 E HN 0.551 nan 8.360 nan 0.000 0.417 291 H N 2.180 121.267 119.070 0.029 0.000 2.820 291 H HA -0.167 4.389 4.556 -0.000 0.000 0.295 291 H C 0.078 175.424 175.328 0.031 0.000 1.187 291 H CA 0.865 56.923 56.048 0.017 0.000 1.144 291 H CB -2.049 27.722 29.762 0.014 0.000 1.354 291 H HN 0.584 nan 8.280 nan 0.000 0.395 292 S N -2.697 113.072 115.700 0.114 0.000 3.561 292 S HA -0.176 4.294 4.470 -0.000 0.000 0.318 292 S C 0.768 175.557 174.600 0.315 0.000 1.181 292 S CA 0.685 58.969 58.200 0.140 0.000 0.916 292 S CB -1.240 61.972 63.200 0.020 0.000 0.966 292 S HN 0.382 nan 8.310 nan 0.000 0.550 293 V N 2.473 122.533 119.914 0.243 0.000 2.508 293 V HA 0.268 4.387 4.120 -0.000 0.000 0.281 293 V C 0.609 176.807 176.094 0.173 0.000 1.041 293 V CA -0.129 62.277 62.300 0.177 0.000 1.016 293 V CB 1.268 33.163 31.823 0.120 0.000 0.984 293 V HN 0.474 nan 8.190 nan 0.000 0.478 294 L N 5.162 126.423 121.223 0.062 0.000 2.343 294 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 294 L C -0.001 176.810 176.870 -0.098 0.000 1.056 294 L CA 0.271 55.026 54.840 -0.141 0.000 0.804 294 L CB 1.932 43.836 42.059 -0.258 0.000 1.203 294 L HN 0.700 nan 8.230 nan 0.000 0.440 295 T N 5.375 119.861 114.554 -0.113 0.000 2.848 295 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 295 T C -0.069 174.575 174.700 -0.093 0.000 0.995 295 T CA -0.317 61.763 62.100 -0.034 0.000 0.970 295 T CB 1.553 70.466 68.868 0.076 0.000 0.976 295 T HN 0.378 nan 8.240 nan 0.000 0.441 296 I N 4.255 124.819 120.570 -0.010 0.000 2.304 296 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 296 I C 0.289 176.506 176.117 0.168 0.000 1.018 296 I CA -0.925 60.383 61.300 0.013 0.000 1.260 296 I CB 0.504 38.582 38.000 0.130 0.000 1.390 296 I HN 0.542 nan 8.210 nan 0.000 0.475 297 H N 4.048 123.184 119.070 0.110 0.000 2.790 297 H HA 0.209 4.765 4.556 -0.000 0.000 0.358 297 H C 0.279 175.629 175.328 0.037 0.000 1.103 297 H CA -0.291 55.800 56.048 0.070 0.000 1.426 297 H CB 0.537 30.332 29.762 0.056 0.000 1.424 297 H HN 0.551 nan 8.280 nan 0.000 0.599 298 T N -0.887 113.722 114.554 0.091 0.000 2.848 298 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 298 T C 0.361 175.031 174.700 -0.050 0.000 0.995 298 T CA -1.005 61.049 62.100 -0.077 0.000 0.970 298 T CB 1.272 69.963 68.868 -0.296 0.000 0.976 298 T HN 0.589 nan 8.240 nan 0.000 0.441 299 S N 1.683 117.353 115.700 -0.049 0.000 2.611 299 S HA 0.688 5.158 4.470 -0.000 0.000 0.252 299 S C 0.314 174.875 174.600 -0.065 0.000 1.369 299 S CA 0.053 58.228 58.200 -0.042 0.000 0.975 299 S CB -0.050 63.126 63.200 -0.039 0.000 0.937 299 S HN 1.640 nan 8.310 nan 0.000 0.584 300 K N 0.000 120.369 120.400 -0.052 0.000 2.780 300 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543