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_A 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 0.000 176.198 176.300 -0.170 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 I N -0.679 119.770 120.570 -0.202 0.000 2.499 2 I HA 0.625 4.795 4.170 -0.000 0.000 0.296 2 I C -1.084 174.820 176.117 -0.355 0.000 0.992 2 I CA -0.403 60.802 61.300 -0.159 0.000 1.297 2 I CB 1.228 39.182 38.000 -0.077 0.000 1.410 2 I HN 0.587 nan 8.210 nan 0.000 0.507 3 H N 5.799 124.812 119.070 -0.095 0.000 2.622 3 H HA 0.580 5.136 4.556 -0.000 0.000 0.363 3 H C -0.843 174.207 175.328 -0.463 0.000 1.151 3 H CA -0.631 55.253 56.048 -0.273 0.000 1.184 3 H CB 2.540 32.124 29.762 -0.296 0.000 1.643 3 H HN 0.516 nan 8.280 nan 0.000 0.531 4 L N 2.617 123.594 121.223 -0.411 0.000 2.331 4 L HA 0.442 4.782 4.340 -0.000 0.000 0.275 4 L C -1.036 175.518 176.870 -0.525 0.000 1.022 4 L CA -0.752 53.884 54.840 -0.341 0.000 0.812 4 L CB 0.913 42.888 42.059 -0.141 0.000 1.257 4 L HN 0.477 nan 8.230 nan 0.000 0.435 5 Y N -0.453 119.903 120.300 0.093 0.000 2.597 5 Y HA 0.474 5.024 4.550 -0.000 0.000 0.340 5 Y C -0.763 175.176 175.900 0.066 0.000 1.097 5 Y CA -1.445 56.719 58.100 0.107 0.000 1.037 5 Y CB 1.789 40.347 38.460 0.164 0.000 1.305 5 Y HN 0.642 nan 8.280 nan 0.000 0.463 6 D N -0.699 119.864 120.400 0.273 0.000 2.592 6 D HA 0.593 5.233 4.640 -0.000 0.000 0.263 6 D C 0.589 176.993 176.300 0.172 0.000 1.132 6 D CA -0.488 53.604 54.000 0.154 0.000 0.996 6 D CB 1.011 41.876 40.800 0.107 0.000 1.442 6 D HN 0.609 nan 8.370 nan 0.000 0.486 7 A N 0.191 123.079 122.820 0.114 0.000 1.927 7 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 7 A C 1.800 179.476 177.584 0.153 0.000 1.185 7 A CA 1.840 53.954 52.037 0.128 0.000 0.639 7 A CB -0.774 18.272 19.000 0.077 0.000 0.820 7 A HN 0.564 nan 8.150 nan 0.000 0.451 8 K N -0.078 120.393 120.400 0.120 0.000 1.984 8 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 8 K C 2.515 179.183 176.600 0.115 0.000 1.046 8 K CA 1.643 57.988 56.287 0.097 0.000 0.934 8 K CB -0.308 32.236 32.500 0.074 0.000 0.717 8 K HN 0.667 nan 8.250 nan 0.000 0.438 9 S N 0.996 116.795 115.700 0.165 0.000 2.383 9 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 9 S C 1.937 176.652 174.600 0.190 0.000 1.030 9 S CA 0.981 59.305 58.200 0.207 0.000 1.002 9 S CB -0.609 62.772 63.200 0.302 0.000 0.829 9 S HN 0.286 nan 8.310 nan 0.000 0.467 10 F N 3.117 123.077 119.950 0.016 0.000 2.146 10 F HA 0.135 4.662 4.527 -0.000 0.000 0.298 10 F C 2.568 178.290 175.800 -0.129 0.000 1.096 10 F CA 0.675 58.555 58.000 -0.200 0.000 1.275 10 F CB -1.003 37.888 39.000 -0.181 0.000 1.008 10 F HN 0.273 nan 8.300 nan 0.000 0.480 11 A N 0.234 123.014 122.820 -0.067 0.000 1.940 11 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 11 A C 2.288 179.770 177.584 -0.169 0.000 1.176 11 A CA 1.871 53.821 52.037 -0.145 0.000 0.631 11 A CB -0.684 18.306 19.000 -0.017 0.000 0.814 11 A HN 0.455 nan 8.150 nan 0.000 0.446 12 K N -0.981 119.363 120.400 -0.094 0.000 2.057 12 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 12 K C 1.958 178.496 176.600 -0.103 0.000 1.050 12 K CA 1.312 57.560 56.287 -0.064 0.000 0.935 12 K CB -0.388 32.109 32.500 -0.005 0.000 0.715 12 K HN 0.415 nan 8.250 nan 0.000 0.439 13 L N 1.632 122.755 121.223 -0.166 0.000 1.989 13 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 13 L C 2.156 178.883 176.870 -0.237 0.000 1.071 13 L CA 1.736 56.459 54.840 -0.195 0.000 0.749 13 L CB -0.322 41.548 42.059 -0.315 0.000 0.890 13 L HN 0.035 nan 8.230 nan 0.000 0.431 14 R N -0.061 120.193 120.500 -0.412 0.000 2.105 14 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 14 R C 2.190 178.428 176.300 -0.104 0.000 1.135 14 R CA 1.366 57.278 56.100 -0.313 0.000 0.967 14 R CB -1.175 28.855 30.300 -0.451 0.000 0.861 14 R HN 0.596 nan 8.270 nan 0.000 0.442 15 A N 0.881 123.640 122.820 -0.100 0.000 1.898 15 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 15 A C 2.379 180.003 177.584 0.067 0.000 1.181 15 A CA 1.690 53.715 52.037 -0.021 0.000 0.620 15 A CB -0.513 18.459 19.000 -0.047 0.000 0.819 15 A HN 0.339 nan 8.150 nan 0.000 0.442 16 A N -0.563 122.275 122.820 0.030 0.000 1.902 16 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 16 A C 2.121 179.771 177.584 0.110 0.000 1.181 16 A CA 1.673 53.750 52.037 0.066 0.000 0.623 16 A CB -0.581 18.442 19.000 0.038 0.000 0.818 16 A HN 0.652 nan 8.150 nan 0.000 0.443 17 Q N -2.043 117.805 119.800 0.079 0.000 2.084 17 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 17 Q C 2.016 178.102 176.000 0.143 0.000 0.978 17 Q CA 1.774 57.628 55.803 0.084 0.000 0.844 17 Q CB -0.385 28.365 28.738 0.019 0.000 0.898 17 Q HN 0.820 nan 8.270 nan 0.000 0.426 18 Y N 0.917 121.259 120.300 0.071 0.000 2.181 18 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 18 Y C 2.214 178.257 175.900 0.238 0.000 1.146 18 Y CA 1.423 59.632 58.100 0.181 0.000 1.164 18 Y CB -0.262 38.269 38.460 0.118 0.000 0.982 18 Y HN 0.100 nan 8.280 nan 0.000 0.515 19 A N 0.222 123.234 122.820 0.321 0.000 1.930 19 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 19 A C 2.369 180.030 177.584 0.129 0.000 1.175 19 A CA 1.426 53.597 52.037 0.223 0.000 0.627 19 A CB -1.398 17.707 19.000 0.176 0.000 0.815 19 A HN 0.566 nan 8.150 nan 0.000 0.443 20 A N -1.729 121.175 122.820 0.140 0.000 2.076 20 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 20 A C 1.891 179.503 177.584 0.046 0.000 1.160 20 A CA 1.738 53.858 52.037 0.139 0.000 0.653 20 A CB -0.506 18.595 19.000 0.168 0.000 0.801 20 A HN 0.739 nan 8.150 nan 0.000 0.455 21 F N -1.719 118.134 119.950 -0.162 0.000 2.490 21 F HA 0.164 4.691 4.527 -0.000 0.000 0.280 21 F C 2.320 177.913 175.800 -0.344 0.000 1.030 21 F CA 0.938 58.752 58.000 -0.309 0.000 1.367 21 F CB 0.007 38.708 39.000 -0.499 0.000 1.131 21 F HN 0.263 nan 8.300 nan 0.000 0.632 22 H N -0.831 118.099 119.070 -0.233 0.000 2.403 22 H HA 0.032 4.588 4.556 -0.000 0.000 0.298 22 H C 1.987 177.216 175.328 -0.166 0.000 1.059 22 H CA 2.077 57.961 56.048 -0.273 0.000 1.363 22 H CB -0.361 29.206 29.762 -0.324 0.000 1.410 22 H HN 0.375 nan 8.280 nan 0.000 0.528 23 T N -2.445 112.136 114.554 0.044 0.000 2.964 23 T HA 0.050 4.400 4.350 -0.000 0.000 0.249 23 T C 0.571 175.278 174.700 0.012 0.000 1.000 23 T CA -0.363 61.761 62.100 0.040 0.000 0.992 23 T CB 0.238 69.160 68.868 0.092 0.000 1.087 23 T HN -0.115 nan 8.240 nan 0.000 0.489 24 D N 2.639 123.048 120.400 0.014 0.000 2.390 24 D HA 0.472 5.112 4.640 -0.000 0.000 0.236 24 D C 0.271 176.572 176.300 0.002 0.000 1.189 24 D CA 0.329 54.345 54.000 0.027 0.000 0.887 24 D CB 0.522 41.364 40.800 0.069 0.000 1.198 24 D HN 0.581 nan 8.370 nan 0.000 0.444 25 A N 2.279 125.112 122.820 0.022 0.000 2.450 25 A HA 0.377 4.697 4.320 -0.000 0.000 0.255 25 A C -2.162 175.437 177.584 0.025 0.000 1.096 25 A CA -1.153 50.894 52.037 0.017 0.000 0.778 25 A CB -0.050 18.968 19.000 0.028 0.000 1.031 25 A HN 0.309 nan 8.150 nan 0.000 0.494 26 P HA 0.148 nan 4.420 nan 0.000 0.260 26 P C 1.109 178.440 177.300 0.051 0.000 1.172 26 P CA 2.149 65.252 63.100 0.005 0.000 0.760 26 P CB 0.463 32.161 31.700 -0.002 0.000 0.773 27 G N 2.812 111.662 108.800 0.082 0.000 2.179 27 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 27 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 27 G C 1.296 176.326 174.900 0.216 0.000 0.977 27 G CA 0.598 45.783 45.100 0.142 0.000 0.641 27 G HN 0.558 nan 8.290 nan 0.000 0.533 28 S N -1.212 114.595 115.700 0.180 0.000 2.402 28 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 28 S C 1.854 176.596 174.600 0.236 0.000 1.021 28 S CA 1.381 59.684 58.200 0.171 0.000 0.974 28 S CB -0.445 62.821 63.200 0.110 0.000 0.800 28 S HN 0.752 nan 8.310 nan 0.000 0.484 29 W N 1.776 123.124 121.300 0.079 0.000 2.358 29 W HA -0.116 4.544 4.660 -0.000 0.000 0.303 29 W C 1.876 178.467 176.519 0.120 0.000 1.208 29 W CA 0.979 58.368 57.345 0.074 0.000 1.274 29 W CB -0.773 28.717 29.460 0.050 0.000 1.138 29 W HN 0.373 nan 8.180 nan 0.000 0.515 30 F N 2.332 122.479 119.950 0.328 0.000 2.069 30 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 30 F C 2.094 177.953 175.800 0.099 0.000 1.113 30 F CA 2.618 60.734 58.000 0.194 0.000 1.214 30 F CB -0.839 38.234 39.000 0.122 0.000 0.978 30 F HN -0.268 nan 8.300 nan 0.000 0.474 31 D N -0.969 119.511 120.400 0.132 0.000 2.123 31 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 31 D C 2.328 178.562 176.300 -0.109 0.000 0.992 31 D CA 1.643 55.631 54.000 -0.019 0.000 0.833 31 D CB -0.758 40.095 40.800 0.088 0.000 0.954 31 D HN 0.484 nan 8.370 nan 0.000 0.455 32 H N 0.469 119.452 119.070 -0.145 0.000 2.357 32 H HA -0.093 4.463 4.556 -0.000 0.000 0.301 32 H C 1.861 177.022 175.328 -0.279 0.000 1.082 32 H CA 2.241 58.158 56.048 -0.217 0.000 1.342 32 H CB 0.153 29.746 29.762 -0.283 0.000 1.389 32 H HN 0.227 nan 8.280 nan 0.000 0.511 33 T N -2.030 112.371 114.554 -0.256 0.000 2.951 33 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 33 T C 2.335 176.783 174.700 -0.421 0.000 1.073 33 T CA 1.130 63.024 62.100 -0.344 0.000 1.134 33 T CB -0.430 68.282 68.868 -0.260 0.000 0.884 33 T HN 0.125 nan 8.240 nan 0.000 0.479 34 S N 1.388 116.799 115.700 -0.481 0.000 2.368 34 S HA 0.059 4.529 4.470 -0.000 0.000 0.225 34 S C 2.406 176.816 174.600 -0.317 0.000 1.030 34 S CA 1.170 59.100 58.200 -0.450 0.000 0.999 34 S CB -1.111 61.789 63.200 -0.501 0.000 0.844 34 S HN 0.778 nan 8.310 nan 0.000 0.459 35 G N 1.352 109.959 108.800 -0.321 0.000 2.459 35 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 35 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 35 G C 1.482 176.214 174.900 -0.281 0.000 1.183 35 G CA 1.173 46.106 45.100 -0.278 0.000 0.776 35 G HN 0.419 nan 8.290 nan 0.000 0.552 36 V N 1.024 120.716 119.914 -0.371 0.000 2.287 36 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 36 V C 2.950 178.923 176.094 -0.202 0.000 1.053 36 V CA 1.696 63.820 62.300 -0.292 0.000 1.027 36 V CB -0.540 31.087 31.823 -0.326 0.000 0.646 36 V HN 0.349 nan 8.190 nan 0.000 0.447 37 L N -0.280 120.814 121.223 -0.215 0.000 2.079 37 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 37 L C 2.568 179.375 176.870 -0.105 0.000 1.081 37 L CA 1.726 56.481 54.840 -0.143 0.000 0.752 37 L CB -0.663 41.304 42.059 -0.154 0.000 0.896 37 L HN 0.415 nan 8.230 nan 0.000 0.433 38 E N -0.369 119.755 120.200 -0.127 0.000 2.265 38 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 38 E C 2.135 178.689 176.600 -0.076 0.000 0.996 38 E CA 1.314 57.657 56.400 -0.094 0.000 0.832 38 E CB -0.071 29.567 29.700 -0.104 0.000 0.756 38 E HN 0.527 nan 8.360 nan 0.000 0.491 39 S N 0.216 115.862 115.700 -0.089 0.000 2.561 39 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 39 S C 0.932 175.505 174.600 -0.046 0.000 0.977 39 S CA -0.309 57.849 58.200 -0.069 0.000 0.926 39 S CB -0.066 63.083 63.200 -0.085 0.000 0.769 39 S HN -0.094 nan 8.310 nan 0.000 0.533 40 V N 2.829 122.719 119.914 -0.040 0.000 2.715 40 V HA 0.106 4.226 4.120 -0.000 0.000 0.299 40 V C 1.339 177.430 176.094 -0.005 0.000 1.054 40 V CA -0.129 62.161 62.300 -0.016 0.000 1.077 40 V CB 0.654 32.473 31.823 -0.008 0.000 0.972 40 V HN 0.472 nan 8.190 nan 0.000 0.484 41 E N 1.413 121.619 120.200 0.009 0.000 2.448 41 E HA -0.122 4.228 4.350 -0.000 0.000 0.203 41 E C -0.387 176.226 176.600 0.021 0.000 1.046 41 E CA 0.749 57.159 56.400 0.017 0.000 0.871 41 E CB -0.216 29.504 29.700 0.033 0.000 0.790 41 E HN 0.931 nan 8.360 nan 0.000 0.545 42 D N -2.354 118.057 120.400 0.019 0.000 10.405 42 D HA -0.097 4.543 4.640 -0.000 0.000 0.309 42 D C 0.636 176.958 176.300 0.037 0.000 2.986 42 D CA 1.001 55.013 54.000 0.020 0.000 2.704 42 D CB -0.655 40.154 40.800 0.014 0.000 1.147 42 D HN 0.224 nan 8.370 nan 0.000 0.881 43 G N 0.998 109.818 108.800 0.032 0.000 2.245 43 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 43 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 43 G C 0.524 175.457 174.900 0.055 0.000 0.985 43 G CA 0.640 45.772 45.100 0.053 0.000 0.625 43 G HN 0.809 nan 8.290 nan 0.000 0.536 44 T N 3.526 118.099 114.554 0.031 0.000 2.794 44 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 44 T C -2.200 172.424 174.700 -0.127 0.000 0.949 44 T CA -0.615 61.475 62.100 -0.017 0.000 1.101 44 T CB 1.733 70.621 68.868 0.033 0.000 0.905 44 T HN 0.086 nan 8.240 nan 0.000 0.516 45 P HA 0.086 nan 4.420 nan 0.000 0.267 45 P C 0.701 177.944 177.300 -0.094 0.000 1.205 45 P CA -0.163 62.780 63.100 -0.262 0.000 0.765 45 P CB 0.567 31.995 31.700 -0.454 0.000 0.828 46 V N 1.758 121.671 119.914 -0.001 0.000 3.473 46 V HA 0.361 4.481 4.120 -0.000 0.000 0.253 46 V C 0.239 176.426 176.094 0.154 0.000 1.340 46 V CA 0.452 62.827 62.300 0.125 0.000 1.103 46 V CB 0.056 32.002 31.823 0.204 0.000 0.881 46 V HN 0.313 nan 8.190 nan 0.000 0.451 47 L N 1.429 122.658 121.223 0.009 0.000 2.431 47 L HA 0.893 5.233 4.340 -0.000 0.000 0.266 47 L C -1.129 175.687 176.870 -0.089 0.000 0.978 47 L CA -0.309 54.419 54.840 -0.186 0.000 0.822 47 L CB 2.063 43.888 42.059 -0.389 0.000 1.310 47 L HN 0.318 nan 8.230 nan 0.000 0.409 48 A N 5.816 128.540 122.820 -0.159 0.000 2.343 48 A HA 0.745 5.065 4.320 -0.000 0.000 0.308 48 A C -1.489 176.047 177.584 -0.080 0.000 1.092 48 A CA -0.436 51.548 52.037 -0.088 0.000 0.751 48 A CB 1.619 20.543 19.000 -0.126 0.000 1.203 48 A HN 0.701 nan 8.150 nan 0.000 0.452 49 I N 1.778 122.345 120.570 -0.004 0.000 2.730 49 I HA 0.689 4.859 4.170 -0.000 0.000 0.298 49 I C 0.462 176.612 176.117 0.055 0.000 1.089 49 I CA -0.698 60.596 61.300 -0.010 0.000 1.041 49 I CB 2.065 40.032 38.000 -0.056 0.000 1.235 49 I HN 0.756 nan 8.210 nan 0.000 0.423 50 G N 5.746 114.592 108.800 0.077 0.000 2.432 50 G HA2 0.490 4.450 3.960 -0.000 0.000 0.257 50 G HA3 0.490 4.450 3.960 -0.000 0.000 0.257 50 G C -0.308 174.728 174.900 0.227 0.000 1.238 50 G CA -0.328 44.858 45.100 0.143 0.000 0.838 50 G HN 0.624 nan 8.290 nan 0.000 0.547 51 V N 0.502 120.567 119.914 0.252 0.000 3.234 51 V HA 0.493 4.613 4.120 -0.000 0.000 0.317 51 V C 1.471 177.769 176.094 0.340 0.000 1.081 51 V CA -0.379 62.127 62.300 0.344 0.000 1.037 51 V CB 1.525 33.529 31.823 0.301 0.000 1.148 51 V HN 0.872 nan 8.190 nan 0.000 0.453 52 E N 1.148 121.579 120.200 0.386 0.000 2.136 52 E HA -0.291 4.059 4.350 -0.000 0.000 0.208 52 E C 2.039 178.646 176.600 0.012 0.000 1.035 52 E CA 2.605 59.049 56.400 0.074 0.000 0.838 52 E CB -0.165 29.597 29.700 0.104 0.000 0.748 52 E HN 1.041 nan 8.360 nan 0.000 0.459 53 S N -1.793 113.934 115.700 0.045 0.000 2.447 53 S HA 0.017 4.487 4.470 -0.000 0.000 0.233 53 S C 1.620 176.217 174.600 -0.004 0.000 1.006 53 S CA 1.044 59.241 58.200 -0.005 0.000 0.957 53 S CB 0.405 63.578 63.200 -0.045 0.000 0.773 53 S HN 0.587 nan 8.310 nan 0.000 0.507 54 G N 0.362 109.184 108.800 0.036 0.000 2.253 54 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 54 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 54 G C -0.259 174.670 174.900 0.049 0.000 0.997 54 G CA -0.002 45.126 45.100 0.047 0.000 0.640 54 G HN 0.506 nan 8.290 nan 0.000 0.496 55 D N 0.879 121.290 120.400 0.019 0.000 2.384 55 D HA 0.648 5.288 4.640 -0.000 0.000 0.244 55 D C 0.670 177.054 176.300 0.140 0.000 1.251 55 D CA 1.058 55.072 54.000 0.022 0.000 0.961 55 D CB 1.215 41.914 40.800 -0.168 0.000 1.116 55 D HN 0.869 nan 8.370 nan 0.000 0.484 56 A N 0.261 123.198 122.820 0.194 0.000 2.435 56 A HA 0.671 4.991 4.320 -0.000 0.000 0.304 56 A C -0.363 177.317 177.584 0.160 0.000 1.064 56 A CA -0.764 51.370 52.037 0.162 0.000 0.727 56 A CB 0.885 19.935 19.000 0.082 0.000 1.284 56 A HN 0.506 nan 8.150 nan 0.000 0.415 57 I N -0.558 120.038 120.570 0.043 0.000 2.707 57 I HA 0.874 5.044 4.170 -0.000 0.000 0.309 57 I C -0.899 175.077 176.117 -0.235 0.000 1.001 57 I CA -1.088 60.110 61.300 -0.170 0.000 1.129 57 I CB 1.845 39.682 38.000 -0.271 0.000 1.308 57 I HN 0.253 nan 8.210 nan 0.000 0.466 58 V N 3.784 123.446 119.914 -0.420 0.000 2.680 58 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 58 V C -0.719 175.032 176.094 -0.571 0.000 1.052 58 V CA -0.383 61.709 62.300 -0.346 0.000 0.908 58 V CB 1.669 33.343 31.823 -0.247 0.000 1.001 58 V HN 0.584 nan 8.190 nan 0.000 0.431 59 F N 1.492 121.352 119.950 -0.149 0.000 2.593 59 F HA 0.637 5.164 4.527 -0.000 0.000 0.320 59 F C 0.161 175.901 175.800 -0.101 0.000 1.060 59 F CA -0.954 56.974 58.000 -0.120 0.000 0.940 59 F CB 1.602 40.535 39.000 -0.113 0.000 1.268 59 F HN 0.689 nan 8.300 nan 0.000 0.475 60 D N -0.407 120.065 120.400 0.120 0.000 2.529 60 D HA 0.218 4.858 4.640 -0.000 0.000 0.273 60 D C 0.699 177.049 176.300 0.084 0.000 1.197 60 D CA -0.772 53.261 54.000 0.056 0.000 1.070 60 D CB 0.479 41.291 40.800 0.021 0.000 1.134 60 D HN 0.617 nan 8.370 nan 0.000 0.590 61 K N -0.667 119.766 120.400 0.054 0.000 2.442 61 K HA -0.137 4.183 4.320 -0.000 0.000 0.198 61 K C 0.188 176.805 176.600 0.028 0.000 1.044 61 K CA 1.169 57.483 56.287 0.046 0.000 0.948 61 K CB -0.609 31.899 32.500 0.014 0.000 0.762 61 K HN 0.361 nan 8.250 nan 0.000 0.472 62 N N 0.473 119.192 118.700 0.032 0.000 2.251 62 N HA 0.223 4.963 4.740 -0.000 0.000 0.217 62 N C -0.508 175.022 175.510 0.034 0.000 1.124 62 N CA 0.312 53.374 53.050 0.019 0.000 0.843 62 N CB 1.019 39.515 38.487 0.016 0.000 1.024 62 N HN 0.342 nan 8.380 nan 0.000 0.501 63 A N 0.691 123.546 122.820 0.058 0.000 2.872 63 A HA -0.273 4.047 4.320 -0.000 0.000 0.273 63 A C 0.293 178.011 177.584 0.223 0.000 1.442 63 A CA 0.776 52.855 52.037 0.070 0.000 0.801 63 A CB -1.971 17.000 19.000 -0.048 0.000 1.031 63 A HN 0.555 nan 8.150 nan 0.000 0.582 64 Q N -0.520 119.397 119.800 0.194 0.000 2.271 64 Q HA 0.510 4.850 4.340 -0.000 0.000 0.258 64 Q C 0.277 176.321 176.000 0.073 0.000 0.936 64 Q CA -0.835 55.044 55.803 0.126 0.000 0.909 64 Q CB 0.775 29.541 28.738 0.046 0.000 1.253 64 Q HN 0.578 nan 8.270 nan 0.000 0.440 65 R N 4.054 124.512 120.500 -0.070 0.000 2.442 65 R HA 0.216 4.556 4.340 -0.000 0.000 0.291 65 R C -0.599 175.537 176.300 -0.274 0.000 1.069 65 R CA -0.050 55.806 56.100 -0.407 0.000 1.022 65 R CB 0.424 30.443 30.300 -0.468 0.000 0.976 65 R HN 0.616 nan 8.270 nan 0.000 0.443 66 I N 5.712 126.092 120.570 -0.317 0.000 2.312 66 I HA 0.002 4.172 4.170 -0.000 0.000 0.291 66 I C 1.090 177.089 176.117 -0.197 0.000 1.031 66 I CA -0.191 60.991 61.300 -0.196 0.000 1.293 66 I CB 1.717 39.606 38.000 -0.186 0.000 1.403 66 I HN 0.592 nan 8.210 nan 0.000 0.484 67 V N 6.967 126.800 119.914 -0.135 0.000 2.599 67 V HA 0.274 4.394 4.120 -0.000 0.000 0.245 67 V C 0.821 176.878 176.094 -0.061 0.000 1.046 67 V CA 1.147 63.371 62.300 -0.128 0.000 1.065 67 V CB 0.501 32.263 31.823 -0.102 0.000 0.703 67 V HN 0.761 nan 8.190 nan 0.000 0.464 68 A N -0.825 121.990 122.820 -0.008 0.000 2.398 68 A HA 0.720 5.040 4.320 -0.000 0.000 0.301 68 A C -1.743 175.917 177.584 0.127 0.000 1.041 68 A CA -0.424 51.636 52.037 0.038 0.000 0.711 68 A CB 1.302 20.311 19.000 0.015 0.000 1.240 68 A HN 0.546 nan 8.150 nan 0.000 0.420 69 Y N 1.884 122.164 120.300 -0.034 0.000 2.287 69 Y HA 0.382 4.932 4.550 -0.000 0.000 0.321 69 Y C -0.410 175.480 175.900 -0.016 0.000 1.173 69 Y CA -0.433 57.651 58.100 -0.027 0.000 1.124 69 Y CB 1.327 39.767 38.460 -0.033 0.000 1.201 69 Y HN 0.709 nan 8.280 nan 0.000 0.421 70 K N 4.149 124.373 120.400 -0.292 0.000 2.382 70 K HA 0.023 4.343 4.320 -0.000 0.000 0.275 70 K C 0.034 176.497 176.600 -0.229 0.000 1.009 70 K CA -0.167 55.993 56.287 -0.211 0.000 0.970 70 K CB 0.636 33.016 32.500 -0.200 0.000 0.934 70 K HN 0.751 nan 8.250 nan 0.000 0.479 71 E N 2.582 122.746 120.200 -0.060 0.000 2.696 71 E HA -0.194 4.155 4.350 -0.000 0.000 0.270 71 E C -0.785 175.799 176.600 -0.027 0.000 0.958 71 E CA 0.930 57.333 56.400 0.004 0.000 0.964 71 E CB 0.471 30.177 29.700 0.011 0.000 0.948 71 E HN 0.417 nan 8.360 nan 0.000 0.472 72 K N 2.413 122.849 120.400 0.059 0.000 2.587 72 K HA 0.242 4.562 4.320 -0.000 0.000 0.256 72 K C -1.730 174.926 176.600 0.093 0.000 0.974 72 K CA -0.529 55.795 56.287 0.061 0.000 0.855 72 K CB 1.481 34.032 32.500 0.085 0.000 1.292 72 K HN 0.438 nan 8.250 nan 0.000 0.444 73 S N 1.426 117.162 115.700 0.061 0.000 2.681 73 S HA 0.701 5.171 4.470 -0.000 0.000 0.299 73 S C -1.113 173.521 174.600 0.057 0.000 1.113 73 S CA -0.710 57.526 58.200 0.061 0.000 1.013 73 S CB 1.860 65.086 63.200 0.044 0.000 1.076 73 S HN 0.352 nan 8.310 nan 0.000 0.534 74 V N 1.846 121.795 119.914 0.057 0.000 2.711 74 V HA 0.416 4.536 4.120 -0.000 0.000 0.304 74 V C -0.507 175.613 176.094 0.043 0.000 1.097 74 V CA -0.794 61.536 62.300 0.050 0.000 0.906 74 V CB 1.914 33.774 31.823 0.060 0.000 1.015 74 V HN 0.784 nan 8.190 nan 0.000 0.427 75 K N 3.018 123.437 120.400 0.031 0.000 2.159 75 K HA 0.851 5.171 4.320 -0.000 0.000 0.266 75 K C -0.005 176.606 176.600 0.019 0.000 0.975 75 K CA -0.133 56.167 56.287 0.023 0.000 0.865 75 K CB 1.767 34.276 32.500 0.016 0.000 1.087 75 K HN 0.886 nan 8.250 nan 0.000 0.446 76 A N 2.450 125.278 122.820 0.012 0.000 2.452 76 A HA 0.231 4.551 4.320 -0.000 0.000 0.285 76 A C 0.768 178.349 177.584 -0.005 0.000 1.209 76 A CA -0.284 51.757 52.037 0.006 0.000 0.940 76 A CB 0.416 19.417 19.000 0.002 0.000 1.440 76 A HN 0.952 nan 8.150 nan 0.000 0.480 77 E N -0.816 119.377 120.200 -0.012 0.000 2.152 77 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 77 E C 0.690 177.270 176.600 -0.033 0.000 0.983 77 E CA 1.267 57.657 56.400 -0.017 0.000 0.818 77 E CB -0.256 29.435 29.700 -0.015 0.000 0.758 77 E HN 0.567 nan 8.360 nan 0.000 0.467 78 D N 0.552 120.921 120.400 -0.051 0.000 2.315 78 D HA -0.136 4.504 4.640 -0.000 0.000 0.211 78 D C 1.512 177.786 176.300 -0.043 0.000 0.977 78 D CA 1.884 55.842 54.000 -0.070 0.000 0.894 78 D CB -0.192 40.553 40.800 -0.093 0.000 0.910 78 D HN 0.475 nan 8.370 nan 0.000 0.490 79 G N -0.715 108.069 108.800 -0.026 0.000 2.268 79 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.240 79 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.240 79 G C 0.488 175.382 174.900 -0.010 0.000 1.010 79 G CA 0.753 45.844 45.100 -0.016 0.000 0.618 79 G HN 0.737 nan 8.290 nan 0.000 0.516 80 S N -0.188 115.503 115.700 -0.014 0.000 2.600 80 S HA 0.697 5.167 4.470 -0.000 0.000 0.265 80 S C 0.283 174.888 174.600 0.008 0.000 1.325 80 S CA 0.214 58.411 58.200 -0.005 0.000 1.002 80 S CB 2.043 65.234 63.200 -0.014 0.000 0.921 80 S HN 1.969 nan 8.310 nan 0.000 0.554 81 V N -1.061 118.865 119.914 0.020 0.000 2.789 81 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 81 V C -0.333 175.793 176.094 0.053 0.000 1.073 81 V CA -0.557 61.764 62.300 0.034 0.000 0.921 81 V CB 1.497 33.339 31.823 0.031 0.000 1.009 81 V HN 1.243 nan 8.190 nan 0.000 0.426 82 S N 2.958 118.701 115.700 0.072 0.000 2.501 82 S HA 0.925 5.394 4.470 -0.000 0.000 0.301 82 S C -0.637 174.020 174.600 0.095 0.000 1.096 82 S CA -0.682 57.582 58.200 0.107 0.000 1.063 82 S CB 1.612 64.900 63.200 0.147 0.000 1.042 82 S HN 1.341 nan 8.310 nan 0.000 0.494 83 V N 1.980 121.954 119.914 0.100 0.000 2.735 83 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 83 V C -0.811 175.333 176.094 0.083 0.000 1.061 83 V CA -0.724 61.629 62.300 0.088 0.000 0.913 83 V CB 1.874 33.741 31.823 0.074 0.000 1.005 83 V HN 0.873 nan 8.190 nan 0.000 0.428 84 V N 3.553 123.531 119.914 0.106 0.000 2.623 84 V HA 0.601 4.721 4.120 -0.000 0.000 0.304 84 V C -0.674 175.537 176.094 0.194 0.000 1.054 84 V CA -0.415 61.941 62.300 0.093 0.000 0.882 84 V CB 1.719 33.558 31.823 0.027 0.000 1.002 84 V HN 0.954 nan 8.190 nan 0.000 0.424 85 Q N 3.259 123.143 119.800 0.141 0.000 2.263 85 Q HA 0.660 5.000 4.340 -0.000 0.000 0.262 85 Q C -2.191 173.882 176.000 0.122 0.000 0.984 85 Q CA -0.367 55.541 55.803 0.175 0.000 0.813 85 Q CB 2.641 31.441 28.738 0.103 0.000 1.299 85 Q HN 0.594 nan 8.270 nan 0.000 0.428 86 V N 3.368 123.374 119.914 0.154 0.000 2.459 86 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 86 V C -0.615 175.523 176.094 0.073 0.000 1.029 86 V CA -0.553 61.793 62.300 0.076 0.000 0.874 86 V CB 1.684 33.519 31.823 0.021 0.000 0.985 86 V HN 0.776 nan 8.190 nan 0.000 0.438 87 E N 4.057 124.295 120.200 0.064 0.000 2.260 87 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 87 E C -0.029 176.616 176.600 0.074 0.000 0.887 87 E CA -0.544 55.892 56.400 0.060 0.000 0.777 87 E CB 0.956 30.694 29.700 0.063 0.000 1.205 87 E HN 0.735 nan 8.360 nan 0.000 0.414 88 N N 3.418 122.142 118.700 0.040 0.000 2.754 88 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 88 N C 0.480 175.980 175.510 -0.017 0.000 1.093 88 N CA 2.006 55.082 53.050 0.044 0.000 0.699 88 N CB -1.123 37.427 38.487 0.106 0.000 1.016 88 N HN 0.946 nan 8.380 nan 0.000 0.552 89 G N -2.864 105.846 108.800 -0.151 0.000 2.199 89 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 89 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 89 G C 0.038 174.499 174.900 -0.733 0.000 0.982 89 G CA 0.357 45.188 45.100 -0.449 0.000 0.632 89 G HN 0.433 nan 8.290 nan 0.000 0.529 90 F N -0.166 119.755 119.950 -0.048 0.000 2.563 90 F HA 0.681 5.208 4.527 -0.000 0.000 0.316 90 F C 0.548 176.327 175.800 -0.035 0.000 1.076 90 F CA -1.098 56.875 58.000 -0.045 0.000 0.921 90 F CB 1.769 40.755 39.000 -0.023 0.000 1.209 90 F HN 0.073 nan 8.300 nan 0.000 0.462 91 M N 2.908 122.599 119.600 0.152 0.000 2.269 91 M HA 0.094 4.574 4.480 -0.000 0.000 0.350 91 M C 0.262 176.615 176.300 0.088 0.000 1.429 91 M CA 0.240 55.584 55.300 0.074 0.000 1.063 91 M CB 0.790 33.410 32.600 0.034 0.000 1.841 91 M HN 0.687 nan 8.290 nan 0.000 0.455 92 K N 2.668 123.111 120.400 0.072 0.000 2.276 92 K HA 0.223 4.543 4.320 -0.000 0.000 0.198 92 K C -0.336 176.296 176.600 0.053 0.000 1.052 92 K CA 0.997 57.322 56.287 0.063 0.000 0.984 92 K CB 0.688 33.225 32.500 0.062 0.000 0.836 92 K HN 0.723 nan 8.250 nan 0.000 0.490 93 Q N -1.217 118.615 119.800 0.054 0.000 2.345 93 Q HA 0.573 4.913 4.340 -0.000 0.000 0.275 93 Q C -0.706 175.319 176.000 0.041 0.000 1.063 93 Q CA -0.598 55.237 55.803 0.053 0.000 0.819 93 Q CB 2.522 31.296 28.738 0.059 0.000 1.356 93 Q HN 0.247 nan 8.270 nan 0.000 0.418 94 G N 1.225 110.054 108.800 0.049 0.000 2.325 94 G HA2 0.040 4.000 3.960 -0.000 0.000 0.285 94 G HA3 0.040 4.000 3.960 -0.000 0.000 0.285 94 G C -1.734 173.205 174.900 0.066 0.000 1.303 94 G CA -0.661 44.448 45.100 0.015 0.000 0.970 94 G HN 0.824 nan 8.290 nan 0.000 0.490 95 H N -0.739 118.351 119.070 0.033 0.000 2.985 95 H HA 0.721 5.277 4.556 -0.000 0.000 0.360 95 H C -0.407 174.934 175.328 0.021 0.000 1.221 95 H CA -0.926 55.142 56.048 0.033 0.000 1.121 95 H CB 1.203 30.989 29.762 0.041 0.000 1.854 95 H HN 0.694 nan 8.280 nan 0.000 0.551 96 R N 0.168 120.767 120.500 0.165 0.000 2.582 96 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 96 R C 0.349 176.736 176.300 0.144 0.000 1.078 96 R CA 0.605 56.750 56.100 0.074 0.000 1.127 96 R CB 0.775 31.114 30.300 0.067 0.000 1.038 96 R HN 1.008 nan 8.270 nan 0.000 0.500 97 G N 1.148 109.932 108.800 -0.026 0.000 2.466 97 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.316 97 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.316 97 G C -1.414 173.395 174.900 -0.152 0.000 1.270 97 G CA -0.867 44.189 45.100 -0.073 0.000 0.982 97 G HN 0.578 nan 8.290 nan 0.000 0.506 98 W N 0.317 121.687 121.300 0.118 0.000 2.251 98 W HA 0.517 5.177 4.660 -0.000 0.000 0.327 98 W C 1.542 178.122 176.519 0.101 0.000 1.361 98 W CA -0.360 57.037 57.345 0.087 0.000 1.234 98 W CB 0.433 29.951 29.460 0.096 0.000 1.212 98 W HN 0.404 nan 8.180 nan 0.000 0.557 99 L N 3.909 125.269 121.223 0.229 0.000 2.628 99 L HA 0.218 4.558 4.340 -0.000 0.000 0.229 99 L C 0.091 177.051 176.870 0.151 0.000 1.137 99 L CA 0.010 54.902 54.840 0.086 0.000 0.909 99 L CB -0.451 41.569 42.059 -0.064 0.000 1.137 99 L HN 0.163 nan 8.230 nan 0.000 0.470 100 V N -0.820 119.228 119.914 0.223 0.000 2.876 100 V HA 0.229 4.349 4.120 -0.000 0.000 0.312 100 V C -0.998 175.173 176.094 0.128 0.000 1.085 100 V CA -0.838 61.547 62.300 0.141 0.000 0.945 100 V CB 2.919 34.801 31.823 0.098 0.000 1.017 100 V HN -0.049 nan 8.190 nan 0.000 0.428 101 D N 2.688 123.134 120.400 0.077 0.000 2.339 101 D HA 0.332 4.972 4.640 -0.000 0.000 0.256 101 D C 0.556 176.849 176.300 -0.012 0.000 1.214 101 D CA 0.289 54.324 54.000 0.057 0.000 0.877 101 D CB 0.999 41.833 40.800 0.057 0.000 1.111 101 D HN 0.403 nan 8.370 nan 0.000 0.478 102 L N 2.369 123.568 121.223 -0.040 0.000 2.526 102 L HA 0.066 4.406 4.340 -0.000 0.000 0.210 102 L C 2.324 179.160 176.870 -0.058 0.000 1.048 102 L CA 0.481 55.254 54.840 -0.112 0.000 0.852 102 L CB -0.350 41.557 42.059 -0.253 0.000 1.128 102 L HN 0.490 nan 8.230 nan 0.000 0.482 103 T N -2.384 112.185 114.554 0.025 0.000 3.055 103 T HA 0.255 4.605 4.350 -0.000 0.000 0.265 103 T C 1.326 176.029 174.700 0.006 0.000 1.111 103 T CA 0.500 62.639 62.100 0.064 0.000 1.118 103 T CB -0.093 68.918 68.868 0.237 0.000 0.909 103 T HN 0.458 nan 8.240 nan 0.000 0.501 104 G N 2.871 111.687 108.800 0.027 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 0.426 175.382 174.900 0.094 0.000 1.209 104 G CA 0.340 45.460 45.100 0.035 0.000 0.959 104 G HN 0.837 nan 8.290 nan 0.000 0.563 105 E N -0.242 120.008 120.200 0.084 0.000 2.465 105 E HA 0.420 4.770 4.350 -0.000 0.000 0.195 105 E C 0.946 177.542 176.600 -0.007 0.000 1.028 105 E CA -0.369 56.093 56.400 0.103 0.000 0.899 105 E CB 0.289 30.082 29.700 0.154 0.000 1.032 105 E HN 0.427 nan 8.360 nan 0.000 0.468 106 L N 3.089 124.336 121.223 0.040 0.000 2.328 106 L HA 0.257 4.597 4.340 -0.000 0.000 0.280 106 L C -0.399 176.570 176.870 0.165 0.000 1.111 106 L CA -0.717 54.174 54.840 0.085 0.000 0.909 106 L CB 0.752 42.867 42.059 0.094 0.000 1.277 106 L HN 0.138 nan 8.230 nan 0.000 0.433 107 V N 0.330 120.290 119.914 0.077 0.000 3.103 107 V HA 0.884 5.004 4.120 -0.000 0.000 0.318 107 V C 0.751 176.884 176.094 0.064 0.000 1.114 107 V CA 0.019 62.378 62.300 0.097 0.000 1.020 107 V CB 1.440 33.302 31.823 0.065 0.000 1.085 107 V HN 0.787 nan 8.190 nan 0.000 0.446 108 G N 0.095 108.927 108.800 0.054 0.000 2.147 108 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 0.115 175.000 174.900 -0.026 0.000 1.005 108 G CA 0.125 45.235 45.100 0.017 0.000 0.713 108 G HN 1.146 nan 8.290 nan 0.000 0.515 109 C N -0.181 119.082 119.300 -0.063 0.000 2.345 109 C HA 0.828 5.288 4.460 -0.000 0.000 0.370 109 C C 0.999 175.847 174.990 -0.236 0.000 1.209 109 C CA -0.206 58.719 59.018 -0.154 0.000 2.133 109 C CB 1.912 29.508 27.740 -0.239 0.000 2.293 109 C HN 0.483 nan 8.230 nan 0.000 0.544 110 S N 1.720 117.285 115.700 -0.226 0.000 2.060 110 S HA 0.270 4.740 4.470 -0.000 0.000 0.156 110 S C -2.723 171.784 174.600 -0.154 0.000 1.690 110 S CA -0.408 57.676 58.200 -0.193 0.000 1.238 110 S CB 0.045 63.136 63.200 -0.181 0.000 1.150 110 S HN 0.587 nan 8.310 nan 0.000 0.437 111 P HA -0.055 nan 4.420 nan 0.000 0.260 111 P C 0.162 177.386 177.300 -0.127 0.000 1.172 111 P CA 0.099 62.958 63.100 -0.402 0.000 0.760 111 P CB 0.386 31.488 31.700 -0.997 0.000 0.773 112 V N 5.617 125.485 119.914 -0.077 0.000 2.599 112 V HA -0.041 4.079 4.120 -0.000 0.000 0.300 112 V C 1.156 177.233 176.094 -0.029 0.000 1.034 112 V CA 0.678 62.908 62.300 -0.116 0.000 1.115 112 V CB 0.916 32.557 31.823 -0.304 0.000 0.934 112 V HN 0.420 nan 8.190 nan 0.000 0.485 113 V N 6.170 126.086 119.914 0.002 0.000 3.431 113 V HA 0.693 4.812 4.120 -0.000 0.000 0.253 113 V C 0.667 176.765 176.094 0.006 0.000 1.184 113 V CA 1.125 63.431 62.300 0.009 0.000 1.104 113 V CB 0.309 32.127 31.823 -0.008 0.000 0.799 113 V HN 1.322 nan 8.190 nan 0.000 0.462 114 A N -0.339 122.504 122.820 0.038 0.000 2.515 114 A HA 0.683 5.003 4.320 -0.000 0.000 0.292 114 A C -1.220 176.441 177.584 0.128 0.000 1.065 114 A CA -0.387 51.682 52.037 0.054 0.000 0.641 114 A CB 1.142 20.149 19.000 0.011 0.000 1.306 114 A HN 0.223 nan 8.150 nan 0.000 0.441 115 E N -0.200 120.086 120.200 0.143 0.000 2.256 115 E HA 0.690 5.040 4.350 -0.000 0.000 0.268 115 E C -2.074 174.699 176.600 0.289 0.000 0.877 115 E CA -0.401 56.111 56.400 0.186 0.000 0.757 115 E CB 1.581 31.318 29.700 0.061 0.000 1.183 115 E HN 0.892 nan 8.360 nan 0.000 0.418 116 F N 2.380 122.431 119.950 0.167 0.000 2.641 116 F HA 0.465 4.992 4.527 -0.000 0.000 0.308 116 F C 0.563 176.448 175.800 0.141 0.000 1.105 116 F CA 0.274 58.340 58.000 0.111 0.000 0.964 116 F CB 1.962 40.981 39.000 0.032 0.000 1.294 116 F HN 0.608 nan 8.300 nan 0.000 0.442 117 G N 2.487 110.792 108.800 -0.825 0.000 2.309 117 G HA2 0.102 4.062 3.960 -0.000 0.000 0.286 117 G HA3 0.102 4.062 3.960 -0.000 0.000 0.286 117 G C 1.158 175.865 174.900 -0.322 0.000 1.002 117 G CA 1.223 45.976 45.100 -0.579 0.000 0.786 117 G HN 2.392 nan 8.290 nan 0.000 0.511 118 G N -2.146 106.483 108.800 -0.285 0.000 2.157 118 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.239 118 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.239 118 G C 0.025 174.600 174.900 -0.542 0.000 0.982 118 G CA 0.650 45.523 45.100 -0.379 0.000 0.650 118 G HN 1.314 nan 8.290 nan 0.000 0.527 119 H N -0.273 118.724 119.070 -0.123 0.000 2.637 119 H HA 0.504 5.060 4.556 -0.000 0.000 0.363 119 H C 0.198 175.444 175.328 -0.137 0.000 1.131 119 H CA -0.676 55.229 56.048 -0.238 0.000 1.183 119 H CB 1.292 30.679 29.762 -0.625 0.000 1.637 119 H HN 0.204 nan 8.280 nan 0.000 0.531 120 R N 1.927 122.377 120.500 -0.082 0.000 2.349 120 R HA 0.299 4.639 4.340 -0.000 0.000 0.299 120 R C -0.847 175.362 176.300 -0.153 0.000 1.027 120 R CA -0.415 55.600 56.100 -0.142 0.000 0.958 120 R CB 0.839 30.863 30.300 -0.461 0.000 1.047 120 R HN 0.462 nan 8.270 nan 0.000 0.468 121 Y N 0.355 120.688 120.300 0.055 0.000 2.409 121 Y HA 0.443 4.993 4.550 -0.000 0.000 0.339 121 Y C 0.447 176.428 175.900 0.136 0.000 1.033 121 Y CA -0.723 57.460 58.100 0.138 0.000 1.094 121 Y CB 1.952 40.460 38.460 0.079 0.000 1.210 121 Y HN 0.618 nan 8.280 nan 0.000 0.456 122 A N 1.642 124.655 122.820 0.322 0.000 2.302 122 A HA 0.603 4.923 4.320 -0.000 0.000 0.285 122 A C 0.118 177.757 177.584 0.092 0.000 1.105 122 A CA -0.423 51.746 52.037 0.220 0.000 0.816 122 A CB 0.162 19.238 19.000 0.127 0.000 1.067 122 A HN 0.780 nan 8.150 nan 0.000 0.489 123 S N 0.373 116.081 115.700 0.014 0.000 2.671 123 S HA 0.828 5.298 4.470 -0.000 0.000 0.272 123 S C 0.727 175.308 174.600 -0.032 0.000 1.174 123 S CA 0.163 58.349 58.200 -0.023 0.000 1.004 123 S CB 0.647 63.807 63.200 -0.067 0.000 1.077 123 S HN 2.696 nan 8.310 nan 0.000 0.553 124 G N 0.001 108.789 108.800 -0.020 0.000 2.472 124 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.205 124 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.205 124 G C -0.690 174.207 174.900 -0.004 0.000 1.270 124 G CA -0.194 44.899 45.100 -0.012 0.000 0.974 124 G HN 1.125 nan 8.290 nan 0.000 0.542 125 M N 0.243 119.839 119.600 -0.007 0.000 2.300 125 M HA 0.691 5.171 4.480 -0.000 0.000 0.348 125 M C -0.702 175.592 176.300 -0.010 0.000 1.151 125 M CA -0.827 54.469 55.300 -0.008 0.000 1.046 125 M CB 1.754 34.352 32.600 -0.003 0.000 1.647 125 M HN 0.613 nan 8.290 nan 0.000 0.451 126 V N 6.688 126.593 119.914 -0.014 0.000 2.407 126 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 126 V C -0.295 175.788 176.094 -0.017 0.000 1.018 126 V CA -0.578 61.713 62.300 -0.016 0.000 0.842 126 V CB 1.397 33.206 31.823 -0.024 0.000 0.996 126 V HN 0.793 nan 8.190 nan 0.000 0.426 127 I N 4.948 125.517 120.570 -0.003 0.000 2.353 127 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 127 I C -0.446 175.679 176.117 0.013 0.000 0.992 127 I CA -0.636 60.670 61.300 0.010 0.000 1.268 127 I CB 1.954 39.969 38.000 0.025 0.000 1.387 127 I HN 0.280 nan 8.210 nan 0.000 0.478 128 V N 5.983 125.903 119.914 0.009 0.000 2.328 128 V HA 0.474 4.594 4.120 -0.000 0.000 0.278 128 V C 0.084 176.237 176.094 0.099 0.000 1.021 128 V CA -0.081 62.233 62.300 0.024 0.000 0.838 128 V CB 1.276 33.047 31.823 -0.087 0.000 0.999 128 V HN 0.887 nan 8.190 nan 0.000 0.447 129 T N 2.808 117.462 114.554 0.166 0.000 2.598 129 T HA 0.886 5.236 4.350 -0.000 0.000 0.289 129 T C -0.281 174.523 174.700 0.173 0.000 1.056 129 T CA 0.379 62.573 62.100 0.157 0.000 1.088 129 T CB 1.626 70.549 68.868 0.092 0.000 1.519 129 T HN 1.642 nan 8.240 nan 0.000 0.488 130 G N 0.914 109.770 108.800 0.093 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 -1.579 173.331 174.900 0.016 0.000 1.324 130 G CA -0.235 44.887 45.100 0.037 0.000 0.975 130 G HN 0.675 nan 8.290 nan 0.000 0.593 131 K N -0.099 120.289 120.400 -0.020 0.000 2.259 131 K HA 0.765 5.085 4.320 -0.000 0.000 0.252 131 K C 0.423 176.992 176.600 -0.053 0.000 0.936 131 K CA 0.295 56.569 56.287 -0.021 0.000 0.810 131 K CB 1.694 34.183 32.500 -0.017 0.000 1.143 131 K HN 2.384 nan 8.250 nan 0.000 0.427 132 G N 1.774 110.550 108.800 -0.041 0.000 2.357 132 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.289 132 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.289 132 G C -0.463 174.415 174.900 -0.037 0.000 1.302 132 G CA -0.718 44.346 45.100 -0.060 0.000 0.936 132 G HN 0.567 nan 8.290 nan 0.000 0.513 133 N N -0.025 118.650 118.700 -0.042 0.000 2.333 133 N HA 0.036 4.776 4.740 -0.000 0.000 0.178 133 N C 1.214 176.747 175.510 0.038 0.000 1.018 133 N CA 0.995 54.044 53.050 -0.001 0.000 0.882 133 N CB -0.087 38.401 38.487 0.000 0.000 0.984 133 N HN 0.452 nan 8.380 nan 0.000 0.434 134 S N 0.764 116.455 115.700 -0.015 0.000 2.555 134 S HA 0.192 4.662 4.470 -0.000 0.000 0.293 134 S C 0.836 175.606 174.600 0.283 0.000 1.248 134 S CA -0.442 57.814 58.200 0.094 0.000 1.096 134 S CB 0.410 63.447 63.200 -0.271 0.000 0.881 134 S HN 0.284 nan 8.310 nan 0.000 0.498 135 G N 2.790 111.812 108.800 0.371 0.000 2.380 135 G HA2 0.252 4.212 3.960 -0.000 0.000 0.262 135 G HA3 0.252 4.212 3.960 -0.000 0.000 0.262 135 G C 0.527 175.642 174.900 0.359 0.000 1.243 135 G CA -0.600 44.692 45.100 0.320 0.000 0.865 135 G HN 0.605 nan 8.290 nan 0.000 0.513 136 K N 1.261 121.823 120.400 0.269 0.000 2.103 136 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 136 K C 2.752 179.379 176.600 0.045 0.000 1.052 136 K CA 1.352 57.728 56.287 0.147 0.000 0.945 136 K CB -0.251 32.332 32.500 0.137 0.000 0.722 136 K HN 0.474 nan 8.250 nan 0.000 0.443 137 T N 1.450 116.069 114.554 0.109 0.000 2.684 137 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 137 T C -1.038 173.768 174.700 0.178 0.000 1.036 137 T CA 1.452 63.637 62.100 0.142 0.000 1.148 137 T CB -0.853 68.124 68.868 0.182 0.000 0.863 137 T HN 0.126 nan 8.240 nan 0.000 0.436 138 P HA 0.001 nan 4.420 nan 0.000 0.218 138 P C 1.661 178.954 177.300 -0.011 0.000 1.149 138 P CA 0.464 63.657 63.100 0.155 0.000 0.817 138 P CB -0.114 31.756 31.700 0.284 0.000 0.785 139 L N 0.408 121.545 121.223 -0.143 0.000 2.056 139 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 139 L C 2.101 178.749 176.870 -0.369 0.000 1.078 139 L CA 2.088 56.687 54.840 -0.401 0.000 0.749 139 L CB -1.200 40.348 42.059 -0.852 0.000 0.901 139 L HN -0.055 nan 8.230 nan 0.000 0.433 140 V N -2.762 116.974 119.914 -0.297 0.000 2.427 140 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 140 V C 2.533 178.374 176.094 -0.421 0.000 1.051 140 V CA 1.444 63.538 62.300 -0.344 0.000 1.048 140 V CB -1.214 30.429 31.823 -0.300 0.000 0.666 140 V HN 0.443 nan 8.190 nan 0.000 0.456 141 H N 0.995 119.925 119.070 -0.234 0.000 2.389 141 H HA 0.117 4.673 4.556 -0.000 0.000 0.299 141 H C 2.518 177.611 175.328 -0.390 0.000 1.081 141 H CA 1.895 57.776 56.048 -0.278 0.000 1.345 141 H CB -0.195 29.537 29.762 -0.049 0.000 1.393 141 H HN 0.585 nan 8.280 nan 0.000 0.520 142 A N 0.934 123.638 122.820 -0.193 0.000 1.930 142 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 142 A C 2.445 179.790 177.584 -0.398 0.000 1.175 142 A CA 0.958 52.848 52.037 -0.246 0.000 0.627 142 A CB -0.585 18.286 19.000 -0.214 0.000 0.815 142 A HN 0.254 nan 8.150 nan 0.000 0.443 143 L N 0.011 120.967 121.223 -0.445 0.000 2.109 143 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 143 L C 2.376 178.898 176.870 -0.581 0.000 1.086 143 L CA 1.941 56.472 54.840 -0.515 0.000 0.760 143 L CB -0.993 40.796 42.059 -0.450 0.000 0.910 143 L HN 0.309 nan 8.230 nan 0.000 0.437 144 G N -1.270 107.119 108.800 -0.685 0.000 2.418 144 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 144 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 144 G C 1.510 175.947 174.900 -0.771 0.000 1.158 144 G CA 0.625 45.195 45.100 -0.883 0.000 0.771 144 G HN 0.395 nan 8.290 nan 0.000 0.545 145 E N 1.142 120.913 120.200 -0.714 0.000 2.072 145 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 145 E C 2.803 179.218 176.600 -0.308 0.000 0.985 145 E CA 1.175 57.423 56.400 -0.254 0.000 0.801 145 E CB -0.348 29.295 29.700 -0.096 0.000 0.750 145 E HN 0.276 nan 8.360 nan 0.000 0.452 146 A N 1.123 123.622 122.820 -0.535 0.000 1.898 146 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 146 A C 2.432 179.617 177.584 -0.666 0.000 1.181 146 A CA 1.093 52.609 52.037 -0.868 0.000 0.620 146 A CB -0.575 17.430 19.000 -1.658 0.000 0.819 146 A HN 0.295 nan 8.150 nan 0.000 0.442 147 L N -0.906 119.986 121.223 -0.552 0.000 2.240 147 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 147 L C 2.743 179.484 176.870 -0.214 0.000 1.106 147 L CA 0.730 55.352 54.840 -0.364 0.000 0.793 147 L CB -0.762 41.074 42.059 -0.372 0.000 0.927 147 L HN 0.491 nan 8.230 nan 0.000 0.446 148 G N -0.280 108.404 108.800 -0.194 0.000 2.418 148 G HA2 0.057 4.017 3.960 -0.000 0.000 0.217 148 G HA3 0.057 4.017 3.960 -0.000 0.000 0.217 148 G C 1.260 176.125 174.900 -0.058 0.000 1.158 148 G CA 0.924 45.974 45.100 -0.084 0.000 0.771 148 G HN 0.526 nan 8.290 nan 0.000 0.545 149 G N 0.411 109.171 108.800 -0.068 0.000 2.601 149 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.306 149 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.306 149 G C 1.217 176.121 174.900 0.007 0.000 1.172 149 G CA 0.959 46.049 45.100 -0.017 0.000 0.966 149 G HN 0.537 nan 8.290 nan 0.000 0.542 150 K N 1.455 121.864 120.400 0.014 0.000 2.365 150 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 150 K C 0.008 176.619 176.600 0.018 0.000 1.042 150 K CA 0.832 57.131 56.287 0.020 0.000 0.987 150 K CB 0.051 32.566 32.500 0.025 0.000 0.779 150 K HN 0.457 nan 8.250 nan 0.000 0.484 151 D N 1.134 121.542 120.400 0.013 0.000 2.229 151 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 151 D C -0.194 176.115 176.300 0.014 0.000 1.027 151 D CA -0.295 53.715 54.000 0.016 0.000 0.923 151 D CB 1.242 42.050 40.800 0.014 0.000 1.174 151 D HN -0.156 nan 8.370 nan 0.000 0.443 152 K N 0.356 120.752 120.400 -0.006 0.000 2.168 152 K HA 0.256 4.575 4.320 -0.000 0.000 0.258 152 K C -0.389 176.179 176.600 -0.053 0.000 1.010 152 K CA -0.521 55.732 56.287 -0.057 0.000 0.929 152 K CB 0.626 33.046 32.500 -0.134 0.000 0.998 152 K HN 0.441 nan 8.250 nan 0.000 0.479 153 Y N -1.509 118.706 120.300 -0.140 0.000 2.446 153 Y HA 0.646 5.196 4.550 -0.000 0.000 0.338 153 Y C -0.609 175.155 175.900 -0.226 0.000 1.055 153 Y CA -1.463 56.531 58.100 -0.176 0.000 1.101 153 Y CB 1.040 39.409 38.460 -0.151 0.000 1.221 153 Y HN 0.475 nan 8.280 nan 0.000 0.460 154 A N 2.058 124.773 122.820 -0.175 0.000 2.309 154 A HA 0.652 4.972 4.320 -0.000 0.000 0.298 154 A C -0.493 177.063 177.584 -0.048 0.000 1.165 154 A CA -0.580 51.297 52.037 -0.268 0.000 0.821 154 A CB 0.193 18.988 19.000 -0.341 0.000 1.102 154 A HN 0.809 nan 8.150 nan 0.000 0.500 155 T N 2.186 116.697 114.554 -0.071 0.000 2.786 155 T HA 0.475 4.825 4.350 -0.000 0.000 0.283 155 T C -0.522 174.177 174.700 -0.002 0.000 0.992 155 T CA -0.258 61.856 62.100 0.024 0.000 0.954 155 T CB 1.055 69.979 68.868 0.094 0.000 0.934 155 T HN 0.392 nan 8.240 nan 0.000 0.440 156 V N 5.141 125.072 119.914 0.027 0.000 2.370 156 V HA 0.456 4.576 4.120 -0.000 0.000 0.283 156 V C 0.293 176.451 176.094 0.107 0.000 1.023 156 V CA -0.786 61.550 62.300 0.059 0.000 0.857 156 V CB 1.133 33.002 31.823 0.077 0.000 0.985 156 V HN 0.702 nan 8.190 nan 0.000 0.443 157 R N 4.062 124.581 120.500 0.032 0.000 2.460 157 R HA 0.690 5.030 4.340 -0.000 0.000 0.303 157 R C -1.363 175.025 176.300 0.147 0.000 0.968 157 R CA -0.500 55.550 56.100 -0.082 0.000 0.889 157 R CB 1.999 31.893 30.300 -0.677 0.000 1.123 157 R HN 0.591 nan 8.270 nan 0.000 0.455 158 F N 0.040 120.047 119.950 0.095 0.000 2.635 158 F HA 0.363 4.890 4.527 -0.000 0.000 0.314 158 F C 0.410 176.264 175.800 0.091 0.000 1.119 158 F CA -0.174 57.834 58.000 0.014 0.000 1.000 158 F CB 1.928 40.635 39.000 -0.489 0.000 1.278 158 F HN 0.709 nan 8.300 nan 0.000 0.446 159 G N 3.000 111.355 108.800 -0.742 0.000 2.225 159 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 159 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 159 G C -0.335 174.342 174.900 -0.371 0.000 1.024 159 G CA 0.594 45.263 45.100 -0.719 0.000 0.784 159 G HN 0.730 nan 8.290 nan 0.000 0.507 160 E N 0.003 119.984 120.200 -0.365 0.000 2.207 160 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 160 E C -1.866 174.451 176.600 -0.472 0.000 0.927 160 E CA -2.348 53.724 56.400 -0.546 0.000 0.799 160 E CB 1.600 30.715 29.700 -0.974 0.000 1.172 160 E HN 0.019 nan 8.360 nan 0.000 0.404 161 P HA 0.124 nan 4.420 nan 0.000 0.228 161 P C -0.955 176.235 177.300 -0.182 0.000 1.748 161 P CA -0.040 62.943 63.100 -0.195 0.000 0.909 161 P CB -0.085 31.534 31.700 -0.135 0.000 1.882 162 L N 0.251 121.326 121.223 -0.247 0.000 2.301 162 L HA 0.394 4.734 4.340 -0.000 0.000 0.264 162 L C 0.921 177.835 176.870 0.072 0.000 1.016 162 L CA -1.139 53.633 54.840 -0.114 0.000 0.821 162 L CB 1.421 43.369 42.059 -0.186 0.000 1.346 162 L HN 0.041 nan 8.230 nan 0.000 0.429 163 S N -0.534 115.227 115.700 0.102 0.000 2.560 163 S HA 0.391 4.861 4.470 -0.000 0.000 0.284 163 S C 1.045 175.753 174.600 0.180 0.000 1.327 163 S CA 0.208 58.476 58.200 0.113 0.000 1.055 163 S CB 0.567 63.807 63.200 0.066 0.000 0.868 163 S HN 1.436 nan 8.310 nan 0.000 0.506 164 G N 1.139 110.013 108.800 0.123 0.000 2.175 164 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 164 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 164 G C -0.170 174.780 174.900 0.083 0.000 0.979 164 G CA 0.525 45.675 45.100 0.084 0.000 0.663 164 G HN 0.842 nan 8.290 nan 0.000 0.533 165 Y N 0.743 121.055 120.300 0.020 0.000 2.336 165 Y HA 0.412 4.962 4.550 -0.000 0.000 0.335 165 Y C 0.846 176.770 175.900 0.040 0.000 1.046 165 Y CA -0.270 57.846 58.100 0.027 0.000 1.198 165 Y CB 0.833 39.287 38.460 -0.010 0.000 1.182 165 Y HN 0.305 nan 8.280 nan 0.000 0.502 166 N N 0.976 119.777 118.700 0.168 0.000 2.530 166 N HA 0.078 4.818 4.740 -0.000 0.000 0.273 166 N C 0.316 175.973 175.510 0.244 0.000 1.173 166 N CA 0.232 53.402 53.050 0.201 0.000 0.967 166 N CB 0.860 39.478 38.487 0.219 0.000 1.109 166 N HN 0.666 nan 8.380 nan 0.000 0.453 167 T N -1.583 113.088 114.554 0.194 0.000 3.170 167 T HA 0.159 4.509 4.350 -0.000 0.000 0.288 167 T C -0.315 174.574 174.700 0.315 0.000 0.992 167 T CA -0.556 61.591 62.100 0.077 0.000 0.909 167 T CB -0.229 68.617 68.868 -0.038 0.000 1.133 167 T HN 0.450 nan 8.240 nan 0.000 0.530 168 D N 0.776 121.414 120.400 0.398 0.000 2.317 168 D HA 0.242 4.882 4.640 -0.000 0.000 0.234 168 D C 0.448 177.004 176.300 0.426 0.000 1.112 168 D CA -0.850 53.367 54.000 0.360 0.000 0.840 168 D CB 0.994 41.930 40.800 0.227 0.000 1.078 168 D HN 0.070 nan 8.370 nan 0.000 0.486 169 F N 4.804 124.932 119.950 0.296 0.000 2.154 169 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 169 F C 1.622 177.492 175.800 0.117 0.000 1.087 169 F CA 1.474 59.558 58.000 0.140 0.000 1.274 169 F CB 0.126 39.225 39.000 0.166 0.000 1.009 169 F HN 0.375 nan 8.300 nan 0.000 0.485 170 N N -0.002 118.838 118.700 0.233 0.000 2.309 170 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 170 N C 1.987 177.509 175.510 0.020 0.000 1.018 170 N CA 1.374 54.495 53.050 0.119 0.000 0.876 170 N CB -0.528 38.072 38.487 0.188 0.000 0.972 170 N HN 0.249 nan 8.380 nan 0.000 0.434 171 V N 0.781 120.730 119.914 0.058 0.000 2.548 171 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 171 V C 1.928 178.013 176.094 -0.015 0.000 1.055 171 V CA 0.830 63.158 62.300 0.047 0.000 1.065 171 V CB -0.599 31.284 31.823 0.100 0.000 0.681 171 V HN 0.122 nan 8.190 nan 0.000 0.462 172 F N 1.890 121.656 119.950 -0.307 0.000 2.069 172 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 172 F C 2.374 177.882 175.800 -0.487 0.000 1.113 172 F CA 2.274 59.959 58.000 -0.525 0.000 1.214 172 F CB -0.709 37.609 39.000 -1.138 0.000 0.978 172 F HN 0.114 nan 8.300 nan 0.000 0.474 173 V N -1.635 117.865 119.914 -0.690 0.000 2.594 173 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 173 V C 2.210 178.079 176.094 -0.375 0.000 1.069 173 V CA 2.266 64.187 62.300 -0.632 0.000 1.082 173 V CB -0.995 30.570 31.823 -0.429 0.000 0.680 173 V HN 0.471 nan 8.190 nan 0.000 0.469 174 D N 0.661 120.936 120.400 -0.207 0.000 2.097 174 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 174 D C 1.782 177.949 176.300 -0.222 0.000 0.984 174 D CA 1.840 55.792 54.000 -0.080 0.000 0.826 174 D CB -0.062 40.764 40.800 0.043 0.000 0.973 174 D HN 0.503 nan 8.370 nan 0.000 0.460 175 D N 0.471 120.744 120.400 -0.211 0.000 2.117 175 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 175 D C 2.301 178.437 176.300 -0.273 0.000 0.987 175 D CA 0.497 54.384 54.000 -0.190 0.000 0.829 175 D CB -0.275 40.456 40.800 -0.115 0.000 0.961 175 D HN 0.390 nan 8.370 nan 0.000 0.460 176 I N 1.095 121.408 120.570 -0.428 0.000 2.179 176 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 176 I C 2.502 178.400 176.117 -0.365 0.000 1.088 176 I CA 0.992 62.035 61.300 -0.427 0.000 1.357 176 I CB -0.256 37.371 38.000 -0.622 0.000 1.051 176 I HN -0.076 nan 8.210 nan 0.000 0.409 177 A N 0.977 123.514 122.820 -0.471 0.000 1.877 177 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 177 A C 2.445 179.716 177.584 -0.521 0.000 1.186 177 A CA 1.983 53.663 52.037 -0.596 0.000 0.620 177 A CB -0.709 17.675 19.000 -1.027 0.000 0.822 177 A HN 0.382 nan 8.150 nan 0.000 0.443 178 R N -0.319 119.885 120.500 -0.494 0.000 2.081 178 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 178 R C 2.257 178.483 176.300 -0.123 0.000 1.131 178 R CA 1.604 57.529 56.100 -0.292 0.000 0.960 178 R CB -0.466 29.716 30.300 -0.197 0.000 0.856 178 R HN 0.416 nan 8.270 nan 0.000 0.436 179 A N 1.012 123.781 122.820 -0.085 0.000 1.877 179 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 179 A C 2.236 179.870 177.584 0.083 0.000 1.186 179 A CA 1.732 53.803 52.037 0.057 0.000 0.620 179 A CB -0.462 18.539 19.000 0.002 0.000 0.822 179 A HN 0.402 nan 8.150 nan 0.000 0.443 180 M N -0.897 118.718 119.600 0.024 0.000 2.374 180 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 180 M C 1.873 178.313 176.300 0.234 0.000 1.067 180 M CA 0.916 56.301 55.300 0.141 0.000 1.103 180 M CB -0.332 32.339 32.600 0.118 0.000 1.402 180 M HN 0.351 nan 8.290 nan 0.000 0.444 181 L N -0.554 120.737 121.223 0.114 0.000 2.240 181 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 181 L C 1.947 178.840 176.870 0.039 0.000 1.106 181 L CA 1.101 56.019 54.840 0.130 0.000 0.793 181 L CB -0.092 41.979 42.059 0.019 0.000 0.927 181 L HN 0.362 nan 8.230 nan 0.000 0.446 182 Q N -2.124 117.650 119.800 -0.043 0.000 2.246 182 Q HA 0.199 4.539 4.340 -0.000 0.000 0.222 182 Q C -0.399 175.318 176.000 -0.473 0.000 0.851 182 Q CA 0.045 55.685 55.803 -0.272 0.000 0.945 182 Q CB 1.066 29.536 28.738 -0.446 0.000 1.122 182 Q HN 0.406 nan 8.270 nan 0.000 0.508 183 H N -1.090 118.108 119.070 0.212 0.000 2.895 183 H HA 0.300 4.856 4.556 -0.000 0.000 0.373 183 H C -0.020 175.244 175.328 -0.107 0.000 1.174 183 H CA -0.536 55.573 56.048 0.101 0.000 1.144 183 H CB 1.807 31.573 29.762 0.006 0.000 1.793 183 H HN -0.077 nan 8.280 nan 0.000 0.551 184 R N 0.858 121.079 120.500 -0.464 0.000 2.127 184 R HA 0.142 4.482 4.340 -0.000 0.000 0.217 184 R C -0.283 175.807 176.300 -0.349 0.000 1.074 184 R CA 0.584 56.111 56.100 -0.954 0.000 0.991 184 R CB 0.538 30.098 30.300 -1.233 0.000 0.895 184 R HN 0.221 nan 8.270 nan 0.000 0.450 185 V N 2.333 122.141 119.914 -0.175 0.000 2.407 185 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 185 V C -0.537 175.539 176.094 -0.029 0.000 1.018 185 V CA -0.596 61.641 62.300 -0.106 0.000 0.842 185 V CB 1.706 33.465 31.823 -0.108 0.000 0.996 185 V HN 0.095 nan 8.190 nan 0.000 0.426 186 I N 4.721 125.268 120.570 -0.038 0.000 2.569 186 I HA 0.617 4.787 4.170 -0.000 0.000 0.296 186 I C -0.741 175.350 176.117 -0.043 0.000 1.028 186 I CA -1.030 60.262 61.300 -0.013 0.000 1.082 186 I CB 2.429 40.425 38.000 -0.008 0.000 1.264 186 I HN 0.236 nan 8.210 nan 0.000 0.429 187 V N 6.599 126.502 119.914 -0.019 0.000 2.495 187 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 187 V C -0.222 175.858 176.094 -0.024 0.000 1.031 187 V CA -0.451 61.801 62.300 -0.081 0.000 0.871 187 V CB 2.125 33.846 31.823 -0.171 0.000 0.988 187 V HN 0.467 nan 8.190 nan 0.000 0.432 188 I N 3.848 124.417 120.570 -0.001 0.000 2.355 188 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 188 I C -0.689 175.488 176.117 0.100 0.000 0.999 188 I CA -0.355 61.007 61.300 0.103 0.000 1.163 188 I CB 1.667 39.770 38.000 0.171 0.000 1.316 188 I HN 0.515 nan 8.210 nan 0.000 0.454 189 D N 5.957 126.439 120.400 0.137 0.000 2.396 189 D HA 0.257 4.897 4.640 -0.000 0.000 0.225 189 D C -0.305 176.118 176.300 0.205 0.000 1.121 189 D CA 0.502 54.593 54.000 0.152 0.000 0.853 189 D CB 0.823 41.749 40.800 0.209 0.000 1.043 189 D HN 0.516 nan 8.370 nan 0.000 0.500 190 S N 3.349 119.136 115.700 0.145 0.000 2.972 190 S HA -0.149 4.321 4.470 -0.000 0.000 0.824 190 S C -0.207 174.482 174.600 0.149 0.000 0.724 190 S CA -0.510 57.758 58.200 0.113 0.000 1.535 190 S CB -1.069 62.169 63.200 0.062 0.000 1.078 190 S HN 0.581 nan 8.310 nan 0.000 0.653 191 L N 4.219 125.528 121.223 0.144 0.000 2.934 191 L HA 0.247 4.587 4.340 -0.000 0.000 0.233 191 L C 1.161 178.126 176.870 0.159 0.000 1.358 191 L CA -0.156 54.797 54.840 0.188 0.000 1.233 191 L CB -0.145 42.016 42.059 0.170 0.000 1.594 191 L HN 0.531 nan 8.230 nan 0.000 0.439 192 K N 0.105 120.575 120.400 0.116 0.000 2.132 192 K HA 0.085 4.405 4.320 -0.000 0.000 0.240 192 K C 0.845 177.528 176.600 0.139 0.000 1.036 192 K CA -0.269 56.049 56.287 0.052 0.000 0.888 192 K CB 0.517 32.959 32.500 -0.096 0.000 1.071 192 K HN 0.280 nan 8.250 nan 0.000 0.502 193 N N -1.423 117.325 118.700 0.081 0.000 2.782 193 N HA -0.274 4.466 4.740 -0.000 0.000 0.218 193 N C 0.153 175.744 175.510 0.136 0.000 0.208 193 N CA 1.653 54.771 53.050 0.114 0.000 3.966 193 N CB -1.349 37.261 38.487 0.205 0.000 0.926 193 N HN 0.393 nan 8.380 nan 0.000 0.246 194 V N 3.568 123.612 119.914 0.217 0.000 2.655 194 V HA 0.299 4.419 4.120 -0.000 0.000 0.300 194 V C 1.230 177.411 176.094 0.145 0.000 1.044 194 V CA 0.298 62.716 62.300 0.197 0.000 1.095 194 V CB -0.619 31.381 31.823 0.296 0.000 0.952 194 V HN 0.351 nan 8.190 nan 0.000 0.485 208 S N 5.287 120.942 115.700 -0.074 0.000 2.593 208 S HA 0.373 4.843 4.470 -0.000 0.000 0.269 208 S C 1.151 175.715 174.600 -0.061 0.000 1.334 208 S CA -0.283 57.852 58.200 -0.108 0.000 1.015 208 S CB 1.362 64.432 63.200 -0.216 0.000 0.912 208 S HN 0.679 nan 8.310 nan 0.000 0.541 209 R N 1.364 121.841 120.500 -0.039 0.000 2.096 209 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 209 R C 2.521 178.872 176.300 0.085 0.000 1.127 209 R CA 1.404 57.528 56.100 0.040 0.000 0.968 209 R CB -1.147 29.168 30.300 0.024 0.000 0.861 209 R HN 0.880 nan 8.270 nan 0.000 0.440 210 G N 0.756 109.545 108.800 -0.018 0.000 2.421 210 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 210 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 210 G C 1.550 176.491 174.900 0.067 0.000 1.171 210 G CA 0.787 45.918 45.100 0.051 0.000 0.775 210 G HN 0.410 nan 8.290 nan 0.000 0.543 211 A N 0.179 122.846 122.820 -0.254 0.000 1.933 211 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 211 A C 2.170 179.849 177.584 0.159 0.000 1.175 211 A CA 1.556 53.580 52.037 -0.021 0.000 0.628 211 A CB -0.511 18.414 19.000 -0.124 0.000 0.814 211 A HN 0.392 nan 8.150 nan 0.000 0.444 212 F N 1.101 121.056 119.950 0.009 0.000 2.186 212 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 212 F C 1.709 177.544 175.800 0.059 0.000 1.090 212 F CA 1.801 59.821 58.000 0.033 0.000 1.307 212 F CB -0.095 38.911 39.000 0.010 0.000 1.019 212 F HN 0.223 nan 8.300 nan 0.000 0.489 213 D N 0.398 120.864 120.400 0.110 0.000 2.117 213 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 213 D C 2.549 178.842 176.300 -0.012 0.000 0.982 213 D CA 0.900 54.919 54.000 0.033 0.000 0.828 213 D CB -0.597 40.275 40.800 0.121 0.000 0.967 213 D HN 0.252 nan 8.370 nan 0.000 0.464 214 L N 0.846 122.118 121.223 0.081 0.000 1.989 214 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 214 L C 2.317 179.189 176.870 0.004 0.000 1.071 214 L CA 1.281 56.166 54.840 0.075 0.000 0.749 214 L CB -0.666 41.531 42.059 0.231 0.000 0.890 214 L HN 0.080 nan 8.230 nan 0.000 0.431 215 L N 0.346 121.560 121.223 -0.015 0.000 2.079 215 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 215 L C 2.603 179.396 176.870 -0.128 0.000 1.081 215 L CA 2.335 57.140 54.840 -0.058 0.000 0.752 215 L CB -0.620 41.395 42.059 -0.072 0.000 0.896 215 L HN 0.491 nan 8.230 nan 0.000 0.433 216 S N -2.937 112.626 115.700 -0.228 0.000 2.575 216 S HA 0.081 4.551 4.470 -0.000 0.000 0.215 216 S C 1.122 175.661 174.600 -0.102 0.000 0.966 216 S CA 0.279 58.356 58.200 -0.205 0.000 0.911 216 S CB -0.178 62.814 63.200 -0.347 0.000 0.780 216 S HN 0.473 nan 8.310 nan 0.000 0.514 217 D N 1.230 121.586 120.400 -0.073 0.000 2.514 217 D HA 0.275 4.915 4.640 -0.000 0.000 0.249 217 D C 1.661 177.944 176.300 -0.028 0.000 1.036 217 D CA 0.002 53.980 54.000 -0.037 0.000 0.911 217 D CB -0.321 40.458 40.800 -0.036 0.000 1.145 217 D HN 0.317 nan 8.370 nan 0.000 0.495 218 I N 1.532 122.078 120.570 -0.039 0.000 2.194 218 I HA -0.246 3.924 4.170 -0.000 0.000 0.246 218 I C 2.100 178.217 176.117 -0.001 0.000 1.093 218 I CA 1.734 63.013 61.300 -0.035 0.000 1.355 218 I CB -0.046 37.928 38.000 -0.044 0.000 1.046 218 I HN 0.021 nan 8.210 nan 0.000 0.413 219 G N -0.157 108.643 108.800 0.001 0.000 2.421 219 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 219 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 219 G C 1.728 176.650 174.900 0.036 0.000 1.171 219 G CA 0.749 45.855 45.100 0.010 0.000 0.775 219 G HN 0.567 nan 8.290 nan 0.000 0.543 220 A N 0.429 123.277 122.820 0.047 0.000 1.933 220 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 220 A C 2.477 180.167 177.584 0.176 0.000 1.175 220 A CA 1.780 53.870 52.037 0.088 0.000 0.628 220 A CB -0.342 18.709 19.000 0.085 0.000 0.814 220 A HN 0.394 nan 8.150 nan 0.000 0.444 221 M N -0.490 119.212 119.600 0.169 0.000 2.086 221 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 221 M C 2.568 179.137 176.300 0.448 0.000 1.067 221 M CA 1.596 57.085 55.300 0.315 0.000 1.116 221 M CB -0.443 32.164 32.600 0.013 0.000 1.348 221 M HN 0.464 nan 8.290 nan 0.000 0.407 222 A N 0.340 123.294 122.820 0.223 0.000 1.877 222 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 222 A C 2.370 180.034 177.584 0.133 0.000 1.186 222 A CA 1.966 54.113 52.037 0.183 0.000 0.620 222 A CB -1.045 18.005 19.000 0.084 0.000 0.822 222 A HN 0.506 nan 8.150 nan 0.000 0.443 223 A N -0.687 122.173 122.820 0.067 0.000 1.933 223 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 223 A C 2.417 179.962 177.584 -0.065 0.000 1.175 223 A CA 2.038 54.044 52.037 -0.052 0.000 0.628 223 A CB -0.767 18.191 19.000 -0.070 0.000 0.814 223 A HN 0.448 nan 8.150 nan 0.000 0.444 224 S N -0.875 114.891 115.700 0.111 0.000 2.383 224 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 224 S C 2.089 176.789 174.600 0.167 0.000 1.026 224 S CA 1.553 59.855 58.200 0.169 0.000 0.981 224 S CB -0.239 63.077 63.200 0.193 0.000 0.818 224 S HN 0.649 nan 8.310 nan 0.000 0.472 225 R N 0.920 121.480 120.500 0.099 0.000 2.119 225 R HA 0.085 4.425 4.340 -0.000 0.000 0.222 225 R C 1.341 177.831 176.300 0.317 0.000 1.088 225 R CA 1.443 57.581 56.100 0.062 0.000 0.984 225 R CB -0.481 29.938 30.300 0.199 0.000 0.884 225 R HN 0.405 nan 8.270 nan 0.000 0.447 226 G N -1.019 107.912 108.800 0.217 0.000 2.144 226 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 226 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 226 G C 0.239 175.276 174.900 0.229 0.000 0.988 226 G CA 0.100 45.310 45.100 0.183 0.000 0.659 226 G HN 0.601 nan 8.290 nan 0.000 0.522 227 C N -0.869 118.560 119.300 0.215 0.000 2.349 227 C HA 0.917 5.377 4.460 -0.000 0.000 0.361 227 C C 0.723 175.723 174.990 0.016 0.000 1.189 227 C CA -0.916 58.145 59.018 0.070 0.000 2.155 227 C CB 1.775 29.601 27.740 0.143 0.000 2.336 227 C HN 1.033 nan 8.230 nan 0.000 0.540 228 V N 1.977 121.868 119.914 -0.039 0.000 2.495 228 V HA 0.669 4.789 4.120 -0.000 0.000 0.298 228 V C -0.653 175.416 176.094 -0.042 0.000 1.031 228 V CA -0.243 62.036 62.300 -0.036 0.000 0.871 228 V CB 1.797 33.587 31.823 -0.054 0.000 0.988 228 V HN 0.909 nan 8.190 nan 0.000 0.432 229 V N 8.349 128.245 119.914 -0.029 0.000 2.334 229 V HA 0.485 4.605 4.120 -0.000 0.000 0.281 229 V C -0.020 176.046 176.094 -0.047 0.000 1.016 229 V CA -0.340 61.939 62.300 -0.034 0.000 0.832 229 V CB 1.396 33.207 31.823 -0.020 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.439 230 I N 4.909 125.433 120.570 -0.077 0.000 2.307 230 I HA 0.629 4.799 4.170 -0.000 0.000 0.287 230 I C 0.478 176.549 176.117 -0.077 0.000 1.054 230 I CA -0.128 61.111 61.300 -0.102 0.000 1.218 230 I CB 1.164 39.056 38.000 -0.181 0.000 1.398 230 I HN 0.637 nan 8.210 nan 0.000 0.475 231 A N 4.878 127.677 122.820 -0.035 0.000 2.318 231 A HA 0.696 5.016 4.320 -0.000 0.000 0.324 231 A C 0.130 177.719 177.584 0.008 0.000 1.170 231 A CA -0.550 51.492 52.037 0.008 0.000 0.810 231 A CB 0.999 20.033 19.000 0.057 0.000 1.198 231 A HN 0.681 nan 8.150 nan 0.000 0.484 232 S N 1.517 117.229 115.700 0.019 0.000 2.562 232 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 232 S C -0.588 174.049 174.600 0.062 0.000 1.281 232 S CA -0.456 57.762 58.200 0.030 0.000 1.045 232 S CB 1.120 64.339 63.200 0.030 0.000 0.962 232 S HN 1.338 nan 8.310 nan 0.000 0.503 233 L N 2.514 123.777 121.223 0.067 0.000 2.504 233 L HA 0.545 4.885 4.340 -0.000 0.000 0.265 233 L C -1.628 175.283 176.870 0.068 0.000 0.975 233 L CA -0.527 54.355 54.840 0.069 0.000 0.864 233 L CB 1.119 43.219 42.059 0.068 0.000 1.212 233 L HN 0.770 nan 8.230 nan 0.000 0.416 234 N N 6.579 125.314 118.700 0.058 0.000 2.422 234 N HA 0.429 5.169 4.740 -0.000 0.000 0.264 234 N C -2.182 173.352 175.510 0.040 0.000 1.063 234 N CA -1.132 51.949 53.050 0.051 0.000 0.959 234 N CB 0.960 39.471 38.487 0.039 0.000 1.087 234 N HN 0.447 nan 8.380 nan 0.000 0.483 235 P HA 0.018 nan 4.420 nan 0.000 0.249 235 P C 0.154 177.466 177.300 0.021 0.000 1.686 235 P CA 0.053 63.171 63.100 0.030 0.000 0.873 235 P CB -0.078 31.639 31.700 0.028 0.000 1.828 236 T N -0.261 114.304 114.554 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 0.009 0.000 1.172 236 T CB -0.908 67.960 68.868 0.001 0.000 0.864 236 T HN 0.315 nan 8.240 nan 0.000 0.421 237 S N 2.701 118.406 115.700 0.008 0.000 3.184 237 S HA 0.067 4.537 4.470 -0.000 0.000 0.376 237 S C 0.220 174.825 174.600 0.007 0.000 1.163 237 S CA 0.078 58.282 58.200 0.007 0.000 1.314 237 S CB -1.265 61.942 63.200 0.012 0.000 0.962 237 S HN 0.618 nan 8.310 nan 0.000 0.543 238 N N 1.350 120.052 118.700 0.004 0.000 4.753 238 N HA -0.172 4.568 4.740 -0.000 0.000 0.349 238 N C -0.490 175.022 175.510 0.003 0.000 1.769 238 N CA 0.320 53.372 53.050 0.003 0.000 2.863 238 N CB -0.287 38.202 38.487 0.004 0.000 0.423 238 N HN 0.674 nan 8.380 nan 0.000 0.781 239 D N -0.470 119.931 120.400 0.001 0.000 2.500 239 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 239 D C -0.186 176.113 176.300 -0.002 0.000 1.159 239 D CA -0.083 53.917 54.000 -0.001 0.000 0.828 239 D CB 0.365 41.163 40.800 -0.003 0.000 1.039 239 D HN 0.481 nan 8.370 nan 0.000 0.512 240 D N 0.299 120.698 120.400 -0.001 0.000 2.335 240 D HA -0.039 4.601 4.640 -0.000 0.000 0.236 240 D C 0.281 176.580 176.300 -0.001 0.000 1.297 240 D CA 0.126 54.126 54.000 -0.001 0.000 0.906 240 D CB 0.828 41.628 40.800 0.000 0.000 1.164 240 D HN -0.249 nan 8.370 nan 0.000 0.469 241 K N 1.343 121.742 120.400 -0.002 0.000 3.077 241 K HA 0.108 4.428 4.320 -0.000 0.000 0.269 241 K C 0.434 177.035 176.600 0.001 0.000 0.973 241 K CA 0.074 56.360 56.287 -0.002 0.000 1.162 241 K CB -0.361 32.137 32.500 -0.004 0.000 1.079 241 K HN 0.357 nan 8.250 nan 0.000 0.456 242 I N 0.262 120.835 120.570 0.004 0.000 3.684 242 I HA -0.097 4.073 4.170 -0.000 0.000 0.304 242 I C 1.471 177.594 176.117 0.010 0.000 1.278 242 I CA 0.564 61.868 61.300 0.007 0.000 1.272 242 I CB -0.787 37.218 38.000 0.008 0.000 1.029 242 I HN 0.029 nan 8.210 nan 0.000 0.458 243 V N -1.350 118.569 119.914 0.008 0.000 3.241 243 V HA -0.086 4.034 4.120 -0.000 0.000 0.269 243 V C 1.859 177.960 176.094 0.012 0.000 1.151 243 V CA 1.287 63.593 62.300 0.011 0.000 1.158 243 V CB -0.680 31.146 31.823 0.005 0.000 0.764 243 V HN 0.150 nan 8.190 nan 0.000 0.508 244 E N -0.164 120.041 120.200 0.009 0.000 2.442 244 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 244 E C 1.483 178.091 176.600 0.014 0.000 1.030 244 E CA 0.489 56.894 56.400 0.009 0.000 0.869 244 E CB 0.189 29.892 29.700 0.006 0.000 0.857 244 E HN 0.652 nan 8.360 nan 0.000 0.505 245 L N -0.146 121.087 121.223 0.016 0.000 2.013 245 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 245 L C 2.226 179.112 176.870 0.026 0.000 1.081 245 L CA 1.761 56.613 54.840 0.021 0.000 0.751 245 L CB -0.930 41.142 42.059 0.021 0.000 0.901 245 L HN 0.132 nan 8.230 nan 0.000 0.440 246 V N -1.507 118.425 119.914 0.029 0.000 2.392 246 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 246 V C 1.771 177.885 176.094 0.033 0.000 1.059 246 V CA 1.677 63.998 62.300 0.035 0.000 1.051 246 V CB -1.293 30.553 31.823 0.038 0.000 0.658 246 V HN 0.495 nan 8.190 nan 0.000 0.455 247 K N -0.150 120.266 120.400 0.028 0.000 2.156 247 K HA 0.061 4.381 4.320 -0.000 0.000 0.242 247 K C 1.216 177.829 176.600 0.020 0.000 1.033 247 K CA 0.655 56.957 56.287 0.024 0.000 0.878 247 K CB 0.489 33.001 32.500 0.020 0.000 1.057 247 K HN 0.434 nan 8.250 nan 0.000 0.505 248 E N 0.037 120.246 120.200 0.015 0.000 4.609 248 E HA -0.349 4.001 4.350 -0.000 0.000 0.178 248 E C 1.000 177.609 176.600 0.016 0.000 1.274 248 E CA 2.693 59.101 56.400 0.013 0.000 2.344 248 E CB -1.848 27.860 29.700 0.013 0.000 1.833 248 E HN 0.671 nan 8.360 nan 0.000 0.404 249 A N -0.061 122.772 122.820 0.023 0.000 2.015 249 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 249 A C 2.314 179.912 177.584 0.022 0.000 1.163 249 A CA 2.149 54.202 52.037 0.027 0.000 0.646 249 A CB -0.448 18.574 19.000 0.037 0.000 0.806 249 A HN 0.361 nan 8.150 nan 0.000 0.448 250 S N -0.918 114.795 115.700 0.023 0.000 2.348 250 S HA -0.077 4.393 4.470 -0.000 0.000 0.219 250 S C 2.048 176.654 174.600 0.010 0.000 1.033 250 S CA 1.037 59.249 58.200 0.021 0.000 0.974 250 S CB -0.297 62.919 63.200 0.027 0.000 0.868 250 S HN 0.662 nan 8.310 nan 0.000 0.459 251 R N 0.994 121.498 120.500 0.008 0.000 2.170 251 R HA -0.082 4.258 4.340 -0.000 0.000 0.242 251 R C 2.370 178.667 176.300 -0.005 0.000 1.145 251 R CA 1.524 57.624 56.100 -0.001 0.000 0.984 251 R CB -0.326 29.973 30.300 -0.001 0.000 0.869 251 R HN 0.352 nan 8.270 nan 0.000 0.455 252 S N -0.575 115.126 115.700 0.001 0.000 2.425 252 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 252 S C 0.776 175.372 174.600 -0.007 0.000 1.024 252 S CA 0.931 59.130 58.200 -0.001 0.000 0.951 252 S CB 0.082 63.287 63.200 0.007 0.000 0.796 252 S HN 0.472 nan 8.310 nan 0.000 0.498 253 N N 0.579 119.274 118.700 -0.008 0.000 2.214 253 N HA 0.317 5.057 4.740 -0.000 0.000 0.214 253 N C -0.989 174.513 175.510 -0.013 0.000 1.132 253 N CA -0.137 52.902 53.050 -0.017 0.000 0.856 253 N CB 1.116 39.587 38.487 -0.027 0.000 1.020 253 N HN 0.056 nan 8.380 nan 0.000 0.509 254 S N -1.245 114.448 115.700 -0.012 0.000 2.532 254 S HA 0.293 4.763 4.470 -0.000 0.000 0.301 254 S C 0.892 175.477 174.600 -0.025 0.000 1.083 254 S CA -0.684 57.508 58.200 -0.013 0.000 1.025 254 S CB 1.923 65.118 63.200 -0.007 0.000 1.056 254 S HN 0.082 nan 8.310 nan 0.000 0.494 255 T N 1.602 116.139 114.554 -0.029 0.000 2.937 255 T HA 0.125 4.475 4.350 -0.000 0.000 0.260 255 T C 0.451 175.118 174.700 -0.056 0.000 1.051 255 T CA 0.678 62.749 62.100 -0.048 0.000 1.141 255 T CB 0.090 68.930 68.868 -0.047 0.000 0.879 255 T HN 0.485 nan 8.240 nan 0.000 0.459 256 S N -0.129 115.550 115.700 -0.035 0.000 2.564 256 S HA 0.689 5.159 4.470 -0.000 0.000 0.274 256 S C -1.404 173.184 174.600 -0.019 0.000 1.124 256 S CA -0.791 57.389 58.200 -0.034 0.000 0.869 256 S CB 2.179 65.374 63.200 -0.008 0.000 1.105 256 S HN 0.173 nan 8.310 nan 0.000 0.472 257 L N 2.112 123.321 121.223 -0.022 0.000 2.386 257 L HA 0.716 5.056 4.340 -0.000 0.000 0.271 257 L C -1.505 175.367 176.870 0.003 0.000 0.993 257 L CA -0.761 54.077 54.840 -0.004 0.000 0.819 257 L CB 1.916 43.973 42.059 -0.003 0.000 1.294 257 L HN 0.430 nan 8.230 nan 0.000 0.414 258 V N 5.245 125.180 119.914 0.035 0.000 2.380 258 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 258 V C -0.190 176.029 176.094 0.208 0.000 1.015 258 V CA -0.438 61.909 62.300 0.080 0.000 0.834 258 V CB 1.648 33.474 31.823 0.004 0.000 1.009 258 V HN 0.549 nan 8.190 nan 0.000 0.428 259 I N 2.276 122.985 120.570 0.231 0.000 2.530 259 I HA 0.821 4.991 4.170 -0.000 0.000 0.297 259 I C 0.448 176.663 176.117 0.164 0.000 1.011 259 I CA -0.510 60.921 61.300 0.219 0.000 1.107 259 I CB 2.363 40.408 38.000 0.075 0.000 1.285 259 I HN 0.553 nan 8.210 nan 0.000 0.436 260 S N 3.216 118.840 115.700 -0.127 0.000 2.593 260 S HA 0.525 4.995 4.470 -0.000 0.000 0.269 260 S C 0.324 174.699 174.600 -0.376 0.000 1.334 260 S CA -0.023 57.737 58.200 -0.733 0.000 1.015 260 S CB 1.142 63.725 63.200 -1.029 0.000 0.912 260 S HN 0.907 nan 8.310 nan 0.000 0.541 261 T N -2.010 112.304 114.554 -0.400 0.000 2.841 261 T HA 0.470 4.820 4.350 -0.000 0.000 0.276 261 T C 0.052 174.634 174.700 -0.197 0.000 1.003 261 T CA -0.306 61.663 62.100 -0.217 0.000 0.995 261 T CB 0.648 69.424 68.868 -0.153 0.000 1.260 261 T HN 0.557 nan 8.240 nan 0.000 0.581 262 D N -0.395 119.931 120.400 -0.124 0.000 2.363 262 D HA 0.091 4.731 4.640 -0.000 0.000 0.220 262 D C 0.433 176.680 176.300 -0.089 0.000 0.994 262 D CA 0.028 53.970 54.000 -0.097 0.000 0.890 262 D CB -0.485 40.277 40.800 -0.063 0.000 0.906 262 D HN 0.310 nan 8.370 nan 0.000 0.530 263 V N 1.932 121.786 119.914 -0.100 0.000 2.370 263 V HA 0.094 4.214 4.120 -0.000 0.000 0.279 263 V C 0.062 176.093 176.094 -0.104 0.000 1.029 263 V CA -0.982 61.274 62.300 -0.074 0.000 0.870 263 V CB 1.283 33.078 31.823 -0.047 0.000 0.984 263 V HN 0.030 nan 8.190 nan 0.000 0.451 264 D N 4.067 124.425 120.400 -0.070 0.000 2.493 264 D HA 0.251 4.891 4.640 -0.000 0.000 0.240 264 D C 1.277 177.555 176.300 -0.038 0.000 1.142 264 D CA 1.715 55.678 54.000 -0.061 0.000 0.872 264 D CB 1.251 42.050 40.800 -0.001 0.000 1.173 264 D HN 0.974 nan 8.370 nan 0.000 0.467 265 G N 2.581 111.349 108.800 -0.052 0.000 2.225 265 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 265 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 265 G C 0.371 175.295 174.900 0.040 0.000 0.988 265 G CA 0.412 45.535 45.100 0.037 0.000 0.625 265 G HN 0.597 nan 8.290 nan 0.000 0.527 266 E N -0.273 119.853 120.200 -0.124 0.000 2.216 266 E HA 0.563 4.913 4.350 -0.000 0.000 0.279 266 E C -0.666 175.780 176.600 -0.256 0.000 0.997 266 E CA -1.063 55.300 56.400 -0.061 0.000 0.817 266 E CB 0.686 30.358 29.700 -0.047 0.000 1.096 266 E HN 0.292 nan 8.360 nan 0.000 0.393 267 W N 1.880 123.166 121.300 -0.023 0.000 2.950 267 W HA 0.350 5.010 4.660 -0.000 0.000 0.340 267 W C -0.550 175.939 176.519 -0.050 0.000 1.139 267 W CA -0.658 56.667 57.345 -0.033 0.000 1.188 267 W CB 1.583 31.021 29.460 -0.037 0.000 1.426 267 W HN 0.415 nan 8.180 nan 0.000 0.531 268 Q N 1.087 120.986 119.800 0.165 0.000 2.316 268 Q HA 0.668 5.008 4.340 -0.000 0.000 0.264 268 Q C -1.430 174.552 176.000 -0.030 0.000 0.987 268 Q CA -0.587 55.230 55.803 0.024 0.000 0.852 268 Q CB 1.913 30.648 28.738 -0.005 0.000 1.287 268 Q HN 0.384 nan 8.270 nan 0.000 0.448 269 V N 5.125 124.908 119.914 -0.217 0.000 2.384 269 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 269 V C -0.758 175.178 176.094 -0.263 0.000 1.020 269 V CA -0.770 61.354 62.300 -0.294 0.000 0.850 269 V CB 1.308 32.744 31.823 -0.645 0.000 0.987 269 V HN 0.657 nan 8.190 nan 0.000 0.436 270 L N 4.677 125.816 121.223 -0.140 0.000 2.325 270 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 270 L C 0.107 176.914 176.870 -0.106 0.000 1.004 270 L CA 0.128 54.903 54.840 -0.109 0.000 0.823 270 L CB 1.510 43.528 42.059 -0.067 0.000 1.236 270 L HN 0.796 nan 8.230 nan 0.000 0.415 271 T N 3.143 117.621 114.554 -0.128 0.000 2.861 271 T HA 0.548 4.898 4.350 -0.000 0.000 0.287 271 T C -0.209 174.359 174.700 -0.220 0.000 1.003 271 T CA -0.774 61.233 62.100 -0.156 0.000 0.977 271 T CB 1.350 70.124 68.868 -0.158 0.000 0.996 271 T HN 0.579 nan 8.240 nan 0.000 0.448 272 R N 3.294 123.666 120.500 -0.213 0.000 2.210 272 R HA 0.294 4.634 4.340 -0.000 0.000 0.338 272 R C 1.568 177.637 176.300 -0.385 0.000 1.062 272 R CA -0.109 55.853 56.100 -0.230 0.000 0.902 272 R CB 0.657 30.869 30.300 -0.146 0.000 1.050 272 R HN 0.901 nan 8.270 nan 0.000 0.461 273 T N -0.803 113.446 114.554 -0.509 0.000 3.113 273 T HA 0.195 4.545 4.350 -0.000 0.000 0.256 273 T C 0.902 175.342 174.700 -0.433 0.000 1.131 273 T CA 0.306 61.912 62.100 -0.824 0.000 1.074 273 T CB 0.317 68.623 68.868 -0.937 0.000 0.944 273 T HN 0.698 nan 8.240 nan 0.000 0.516 274 G N 0.429 109.082 108.800 -0.245 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 -1.627 173.227 174.900 -0.077 0.000 1.375 274 G CA -0.970 44.048 45.100 -0.136 0.000 0.885 274 G HN 0.290 nan 8.290 nan 0.000 0.599 275 E N 0.156 120.329 120.200 -0.045 0.000 2.614 275 E HA 0.359 4.709 4.350 -0.000 0.000 0.245 275 E C 1.489 178.091 176.600 0.004 0.000 1.039 275 E CA 1.370 57.763 56.400 -0.012 0.000 0.948 275 E CB -0.380 29.323 29.700 0.006 0.000 0.937 275 E HN 2.220 nan 8.360 nan 0.000 0.498 276 G N 3.580 112.388 108.800 0.013 0.000 2.168 276 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 276 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 276 G C 0.006 174.921 174.900 0.024 0.000 0.977 276 G CA 0.412 45.531 45.100 0.032 0.000 0.659 276 G HN 0.425 nan 8.290 nan 0.000 0.533 277 L N 0.011 121.236 121.223 0.003 0.000 2.488 277 L HA 0.502 4.842 4.340 -0.000 0.000 0.249 277 L C 1.228 178.096 176.870 -0.004 0.000 1.151 277 L CA -0.503 54.348 54.840 0.018 0.000 0.806 277 L CB 0.260 42.324 42.059 0.009 0.000 1.261 277 L HN 0.331 nan 8.230 nan 0.000 0.484 278 Q N 0.462 120.273 119.800 0.018 0.000 2.373 278 Q HA 0.202 4.542 4.340 -0.000 0.000 0.255 278 Q C -0.271 175.691 176.000 -0.063 0.000 0.980 278 Q CA -0.074 55.728 55.803 -0.001 0.000 0.882 278 Q CB 0.726 29.489 28.738 0.042 0.000 1.249 278 Q HN 0.286 nan 8.270 nan 0.000 0.438 279 R N 3.117 123.582 120.500 -0.058 0.000 2.221 279 R HA 0.330 4.670 4.340 -0.000 0.000 0.327 279 R C -0.940 175.319 176.300 -0.069 0.000 1.033 279 R CA -0.242 55.804 56.100 -0.090 0.000 0.887 279 R CB 0.318 30.578 30.300 -0.067 0.000 1.057 279 R HN 0.544 nan 8.270 nan 0.000 0.455 280 L N 2.227 123.392 121.223 -0.097 0.000 2.387 280 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 280 L C 0.344 177.185 176.870 -0.049 0.000 1.059 280 L CA -0.687 54.128 54.840 -0.042 0.000 0.801 280 L CB 1.894 43.944 42.059 -0.014 0.000 1.223 280 L HN 0.623 nan 8.230 nan 0.000 0.456 281 T N 0.441 114.985 114.554 -0.016 0.000 2.993 281 T HA 0.503 4.853 4.350 -0.000 0.000 0.312 281 T C -1.303 173.391 174.700 -0.010 0.000 1.115 281 T CA -0.515 61.550 62.100 -0.058 0.000 1.027 281 T CB 0.794 69.635 68.868 -0.046 0.000 1.116 281 T HN 0.855 nan 8.240 nan 0.000 0.464 282 H N 0.755 119.745 119.070 -0.134 0.000 3.008 282 H HA 0.638 5.194 4.556 -0.000 0.000 0.354 282 H C -1.409 173.860 175.328 -0.097 0.000 1.252 282 H CA -0.786 55.157 56.048 -0.175 0.000 1.117 282 H CB 1.344 30.788 29.762 -0.530 0.000 1.857 282 H HN 0.524 nan 8.280 nan 0.000 0.547 283 T N 1.639 116.261 114.554 0.114 0.000 2.945 283 T HA 0.480 4.830 4.350 -0.000 0.000 0.286 283 T C -0.523 174.305 174.700 0.214 0.000 1.025 283 T CA -0.668 61.496 62.100 0.106 0.000 1.039 283 T CB 1.260 70.187 68.868 0.098 0.000 1.068 283 T HN 0.257 nan 8.240 nan 0.000 0.497 284 L N 2.619 123.959 121.223 0.194 0.000 2.408 284 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 284 L C -0.712 176.269 176.870 0.185 0.000 0.986 284 L CA -0.570 54.403 54.840 0.222 0.000 0.820 284 L CB 2.130 44.322 42.059 0.222 0.000 1.303 284 L HN 0.486 nan 8.230 nan 0.000 0.411 285 Q N 1.872 121.747 119.800 0.126 0.000 2.309 285 Q HA 0.812 5.152 4.340 -0.000 0.000 0.264 285 Q C -0.308 175.551 176.000 -0.236 0.000 1.008 285 Q CA -0.480 55.351 55.803 0.048 0.000 0.853 285 Q CB 2.333 31.171 28.738 0.166 0.000 1.314 285 Q HN 0.752 nan 8.270 nan 0.000 0.448 286 T N -2.173 112.208 114.554 -0.289 0.000 2.841 286 T HA 0.873 5.223 4.350 -0.000 0.000 0.296 286 T C -0.648 173.840 174.700 -0.353 0.000 1.166 286 T CA -0.705 61.109 62.100 -0.477 0.000 1.007 286 T CB 1.736 70.483 68.868 -0.201 0.000 1.253 286 T HN 0.611 nan 8.240 nan 0.000 0.511 287 S N -0.120 115.406 115.700 -0.290 0.000 2.547 287 S HA 0.628 5.098 4.470 -0.000 0.000 0.270 287 S C -1.819 172.701 174.600 -0.132 0.000 1.150 287 S CA -1.044 57.110 58.200 -0.077 0.000 0.850 287 S CB 0.584 63.900 63.200 0.195 0.000 1.118 287 S HN 0.737 nan 8.310 nan 0.000 0.461 288 Y N 0.737 121.084 120.300 0.079 0.000 2.307 288 Y HA 0.716 5.266 4.550 -0.000 0.000 0.324 288 Y C 1.281 177.214 175.900 0.054 0.000 1.238 288 Y CA 0.775 58.913 58.100 0.062 0.000 1.280 288 Y CB 1.372 39.864 38.460 0.053 0.000 1.248 288 Y HN 1.120 nan 8.280 nan 0.000 0.508 289 G N 0.276 109.215 108.800 0.233 0.000 3.211 289 G HA2 0.292 4.252 3.960 -0.000 0.000 0.167 289 G HA3 0.292 4.252 3.960 -0.000 0.000 0.167 289 G C -1.152 173.796 174.900 0.080 0.000 1.212 289 G CA -0.751 44.423 45.100 0.124 0.000 0.928 289 G HN 0.531 nan 8.290 nan 0.000 0.607 290 E N -0.265 119.938 120.200 0.004 0.000 2.366 290 E HA 0.244 4.594 4.350 -0.000 0.000 0.266 290 E C -0.231 176.324 176.600 -0.075 0.000 1.051 290 E CA -0.370 55.946 56.400 -0.139 0.000 0.884 290 E CB 0.136 29.680 29.700 -0.260 0.000 1.006 290 E HN 0.551 nan 8.360 nan 0.000 0.417 291 H N 2.205 121.292 119.070 0.029 0.000 2.820 291 H HA -0.166 4.390 4.556 -0.000 0.000 0.295 291 H C 0.071 175.417 175.328 0.030 0.000 1.187 291 H CA 0.857 56.915 56.048 0.017 0.000 1.144 291 H CB -2.056 27.714 29.762 0.014 0.000 1.354 291 H HN 0.586 nan 8.280 nan 0.000 0.395 292 S N -2.674 113.092 115.700 0.111 0.000 3.561 292 S HA -0.176 4.294 4.470 -0.000 0.000 0.318 292 S C 0.762 175.548 174.600 0.311 0.000 1.181 292 S CA 0.689 58.970 58.200 0.136 0.000 0.916 292 S CB -1.228 61.983 63.200 0.017 0.000 0.966 292 S HN 0.381 nan 8.310 nan 0.000 0.550 293 V N 2.501 122.561 119.914 0.244 0.000 2.508 293 V HA 0.264 4.384 4.120 -0.000 0.000 0.281 293 V C 0.598 176.797 176.094 0.176 0.000 1.041 293 V CA -0.150 62.257 62.300 0.179 0.000 1.016 293 V CB 1.264 33.159 31.823 0.121 0.000 0.984 293 V HN 0.475 nan 8.190 nan 0.000 0.478 294 L N 5.326 126.591 121.223 0.069 0.000 2.325 294 L HA 0.585 4.925 4.340 -0.000 0.000 0.279 294 L C 0.025 176.838 176.870 -0.095 0.000 1.054 294 L CA 0.317 55.076 54.840 -0.135 0.000 0.804 294 L CB 1.867 43.777 42.059 -0.249 0.000 1.200 294 L HN 0.692 nan 8.230 nan 0.000 0.436 295 T N 5.577 120.066 114.554 -0.109 0.000 2.848 295 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 295 T C -0.032 174.617 174.700 -0.085 0.000 0.995 295 T CA -0.318 61.764 62.100 -0.029 0.000 0.970 295 T CB 1.538 70.453 68.868 0.078 0.000 0.976 295 T HN 0.381 nan 8.240 nan 0.000 0.441 296 I N 4.261 124.830 120.570 -0.001 0.000 2.304 296 I HA 0.236 4.405 4.170 -0.000 0.000 0.291 296 I C 0.290 176.511 176.117 0.174 0.000 1.018 296 I CA -0.921 60.392 61.300 0.022 0.000 1.260 296 I CB 0.494 38.578 38.000 0.140 0.000 1.390 296 I HN 0.540 nan 8.210 nan 0.000 0.475 297 H N 4.042 123.178 119.070 0.111 0.000 2.790 297 H HA 0.211 4.767 4.556 -0.000 0.000 0.358 297 H C 0.279 175.627 175.328 0.034 0.000 1.103 297 H CA -0.294 55.795 56.048 0.069 0.000 1.426 297 H CB 0.553 30.348 29.762 0.055 0.000 1.424 297 H HN 0.551 nan 8.280 nan 0.000 0.599 298 T N -0.889 113.717 114.554 0.086 0.000 2.848 298 T HA 0.457 4.807 4.350 -0.000 0.000 0.285 298 T C 0.364 175.032 174.700 -0.055 0.000 0.995 298 T CA -1.001 61.050 62.100 -0.083 0.000 0.970 298 T CB 1.280 69.966 68.868 -0.305 0.000 0.976 298 T HN 0.589 nan 8.240 nan 0.000 0.441 299 S N 1.673 117.340 115.700 -0.055 0.000 2.611 299 S HA 0.689 5.159 4.470 -0.000 0.000 0.252 299 S C 0.313 174.872 174.600 -0.069 0.000 1.369 299 S CA 0.057 58.230 58.200 -0.046 0.000 0.975 299 S CB -0.057 63.116 63.200 -0.044 0.000 0.937 299 S HN 1.642 nan 8.310 nan 0.000 0.584 300 K N 0.000 120.367 120.400 -0.055 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