REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1w4b_1_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 HSVLTIHTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.166 0.000 1.302 2 I N -0.930 119.512 120.570 -0.213 0.000 2.664 2 I HA 0.664 4.834 4.170 -0.000 0.000 0.308 2 I C -1.024 174.836 176.117 -0.429 0.000 0.984 2 I CA -0.481 60.716 61.300 -0.172 0.000 1.213 2 I CB 1.333 39.283 38.000 -0.083 0.000 1.379 2 I HN 0.543 nan 8.210 nan 0.000 0.501 3 H N 4.607 123.628 119.070 -0.081 0.000 2.717 3 H HA 0.574 5.130 4.556 0.000 0.000 0.366 3 H C -1.034 174.025 175.328 -0.449 0.000 1.132 3 H CA -0.609 55.280 56.048 -0.266 0.000 1.180 3 H CB 2.543 32.135 29.762 -0.283 0.000 1.678 3 H HN 0.492 nan 8.280 nan 0.000 0.537 4 L N 2.737 123.714 121.223 -0.410 0.000 2.331 4 L HA 0.460 4.799 4.340 -0.000 0.000 0.275 4 L C -1.057 175.505 176.870 -0.514 0.000 1.022 4 L CA -0.769 53.872 54.840 -0.332 0.000 0.812 4 L CB 0.941 42.916 42.059 -0.140 0.000 1.257 4 L HN 0.475 nan 8.230 nan 0.000 0.435 5 Y N -0.444 119.917 120.300 0.102 0.000 2.571 5 Y HA 0.433 4.983 4.550 -0.000 0.000 0.341 5 Y C -0.648 175.297 175.900 0.075 0.000 1.076 5 Y CA -1.421 56.749 58.100 0.117 0.000 1.029 5 Y CB 1.751 40.324 38.460 0.190 0.000 1.308 5 Y HN 0.630 nan 8.280 nan 0.000 0.461 6 D N -0.314 120.245 120.400 0.264 0.000 2.553 6 D HA 0.615 5.255 4.640 -0.000 0.000 0.249 6 D C 0.780 177.186 176.300 0.178 0.000 1.062 6 D CA -0.471 53.623 54.000 0.156 0.000 1.085 6 D CB 0.939 41.802 40.800 0.104 0.000 1.350 6 D HN 0.600 nan 8.370 nan 0.000 0.575 7 A N 0.270 123.159 122.820 0.115 0.000 1.903 7 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 7 A C 1.839 179.520 177.584 0.162 0.000 1.191 7 A CA 2.033 54.146 52.037 0.127 0.000 0.638 7 A CB -0.885 18.160 19.000 0.075 0.000 0.823 7 A HN 0.598 nan 8.150 nan 0.000 0.451 8 K N -0.011 120.462 120.400 0.121 0.000 2.009 8 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 8 K C 2.467 179.137 176.600 0.117 0.000 1.049 8 K CA 1.829 58.176 56.287 0.100 0.000 0.929 8 K CB -0.314 32.230 32.500 0.074 0.000 0.714 8 K HN 0.688 nan 8.250 nan 0.000 0.440 9 S N 0.630 116.431 115.700 0.168 0.000 2.423 9 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 9 S C 1.905 176.631 174.600 0.209 0.000 1.014 9 S CA 0.613 58.936 58.200 0.205 0.000 0.965 9 S CB -0.476 62.892 63.200 0.281 0.000 0.785 9 S HN 0.297 nan 8.310 nan 0.000 0.495 10 F N 3.044 123.022 119.950 0.045 0.000 2.146 10 F HA 0.172 4.699 4.527 -0.000 0.000 0.298 10 F C 2.523 178.256 175.800 -0.112 0.000 1.096 10 F CA 0.739 58.639 58.000 -0.167 0.000 1.275 10 F CB -0.921 37.983 39.000 -0.160 0.000 1.008 10 F HN 0.278 nan 8.300 nan 0.000 0.480 11 A N 0.273 123.082 122.820 -0.019 0.000 1.933 11 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 11 A C 2.266 179.759 177.584 -0.152 0.000 1.175 11 A CA 1.800 53.770 52.037 -0.113 0.000 0.628 11 A CB -0.663 18.339 19.000 0.002 0.000 0.814 11 A HN 0.459 nan 8.150 nan 0.000 0.444 12 K N -0.940 119.412 120.400 -0.081 0.000 2.057 12 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 12 K C 1.943 178.483 176.600 -0.099 0.000 1.050 12 K CA 1.284 57.536 56.287 -0.059 0.000 0.935 12 K CB -0.383 32.117 32.500 0.000 0.000 0.715 12 K HN 0.410 nan 8.250 nan 0.000 0.439 13 L N 1.684 122.810 121.223 -0.161 0.000 1.989 13 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 13 L C 2.164 178.886 176.870 -0.246 0.000 1.071 13 L CA 1.742 56.463 54.840 -0.198 0.000 0.749 13 L CB -0.333 41.529 42.059 -0.328 0.000 0.890 13 L HN 0.042 nan 8.230 nan 0.000 0.431 14 R N -0.088 120.157 120.500 -0.426 0.000 2.091 14 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 14 R C 2.204 178.439 176.300 -0.107 0.000 1.136 14 R CA 1.411 57.318 56.100 -0.323 0.000 0.959 14 R CB -1.184 28.841 30.300 -0.459 0.000 0.856 14 R HN 0.588 nan 8.270 nan 0.000 0.437 15 A N 1.033 123.788 122.820 -0.107 0.000 1.902 15 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 15 A C 2.386 180.007 177.584 0.062 0.000 1.181 15 A CA 1.863 53.882 52.037 -0.030 0.000 0.623 15 A CB -0.550 18.417 19.000 -0.055 0.000 0.818 15 A HN 0.361 nan 8.150 nan 0.000 0.443 16 A N -0.775 122.061 122.820 0.027 0.000 1.930 16 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 16 A C 2.109 179.762 177.584 0.115 0.000 1.175 16 A CA 1.615 53.692 52.037 0.066 0.000 0.627 16 A CB -0.520 18.502 19.000 0.036 0.000 0.815 16 A HN 0.654 nan 8.150 nan 0.000 0.443 17 Q N -2.059 117.792 119.800 0.085 0.000 2.079 17 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 17 Q C 1.978 178.077 176.000 0.166 0.000 0.974 17 Q CA 1.709 57.570 55.803 0.097 0.000 0.840 17 Q CB -0.358 28.395 28.738 0.026 0.000 0.898 17 Q HN 0.820 nan 8.270 nan 0.000 0.430 18 Y N 0.886 121.230 120.300 0.073 0.000 2.181 18 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 18 Y C 2.238 178.284 175.900 0.243 0.000 1.146 18 Y CA 1.446 59.656 58.100 0.184 0.000 1.164 18 Y CB -0.256 38.272 38.460 0.113 0.000 0.982 18 Y HN 0.103 nan 8.280 nan 0.000 0.515 19 A N 0.161 123.192 122.820 0.350 0.000 1.969 19 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 19 A C 2.346 180.022 177.584 0.153 0.000 1.169 19 A CA 1.496 53.677 52.037 0.240 0.000 0.635 19 A CB -1.355 17.748 19.000 0.172 0.000 0.810 19 A HN 0.572 nan 8.150 nan 0.000 0.445 20 A N -1.651 121.267 122.820 0.164 0.000 2.019 20 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 20 A C 1.920 179.547 177.584 0.073 0.000 1.164 20 A CA 1.631 53.771 52.037 0.171 0.000 0.644 20 A CB -0.488 18.650 19.000 0.230 0.000 0.805 20 A HN 0.708 nan 8.150 nan 0.000 0.449 21 F N -1.307 118.568 119.950 -0.124 0.000 2.315 21 F HA 0.128 4.655 4.527 -0.000 0.000 0.284 21 F C 2.388 178.020 175.800 -0.281 0.000 1.049 21 F CA 1.135 58.977 58.000 -0.265 0.000 1.323 21 F CB -0.083 38.636 39.000 -0.469 0.000 1.113 21 F HN 0.272 nan 8.300 nan 0.000 0.544 22 H N -0.853 118.119 119.070 -0.163 0.000 2.403 22 H HA 0.008 4.564 4.556 -0.000 0.000 0.298 22 H C 1.926 177.171 175.328 -0.139 0.000 1.059 22 H CA 2.079 58.001 56.048 -0.211 0.000 1.363 22 H CB -0.383 29.213 29.762 -0.277 0.000 1.410 22 H HN 0.378 nan 8.280 nan 0.000 0.528 23 T N -2.513 112.082 114.554 0.068 0.000 2.959 23 T HA 0.061 4.411 4.350 -0.000 0.000 0.254 23 T C 0.462 175.173 174.700 0.019 0.000 1.003 23 T CA -0.401 61.729 62.100 0.051 0.000 0.950 23 T CB 0.364 69.290 68.868 0.097 0.000 1.090 23 T HN -0.113 nan 8.240 nan 0.000 0.503 24 D N 2.694 123.105 120.400 0.019 0.000 2.400 24 D HA 0.518 5.158 4.640 -0.000 0.000 0.238 24 D C 0.350 176.650 176.300 0.001 0.000 1.157 24 D CA 0.098 54.114 54.000 0.028 0.000 0.889 24 D CB 0.881 41.724 40.800 0.072 0.000 1.199 24 D HN 0.553 nan 8.370 nan 0.000 0.436 25 A N 2.865 125.695 122.820 0.016 0.000 2.477 25 A HA 0.325 4.645 4.320 -0.000 0.000 0.246 25 A C -2.137 175.457 177.584 0.018 0.000 1.078 25 A CA -0.957 51.087 52.037 0.011 0.000 0.770 25 A CB -0.211 18.802 19.000 0.022 0.000 1.011 25 A HN 0.323 nan 8.150 nan 0.000 0.494 26 P HA 0.215 nan 4.420 nan 0.000 0.262 26 P C 1.059 178.386 177.300 0.046 0.000 1.182 26 P CA 1.921 65.020 63.100 -0.000 0.000 0.761 26 P CB 0.591 32.286 31.700 -0.008 0.000 0.795 27 G N 2.713 111.557 108.800 0.074 0.000 2.184 27 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 27 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 27 G C 1.290 176.318 174.900 0.213 0.000 0.975 27 G CA 0.660 45.840 45.100 0.134 0.000 0.642 27 G HN 0.569 nan 8.290 nan 0.000 0.536 28 S N -1.310 114.496 115.700 0.176 0.000 2.383 28 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 28 S C 1.865 176.610 174.600 0.242 0.000 1.026 28 S CA 1.413 59.713 58.200 0.167 0.000 0.981 28 S CB -0.457 62.806 63.200 0.105 0.000 0.818 28 S HN 0.756 nan 8.310 nan 0.000 0.472 29 W N 1.670 123.023 121.300 0.089 0.000 2.358 29 W HA -0.111 4.549 4.660 -0.000 0.000 0.303 29 W C 1.878 178.478 176.519 0.135 0.000 1.208 29 W CA 0.964 58.369 57.345 0.101 0.000 1.274 29 W CB -0.756 28.748 29.460 0.073 0.000 1.138 29 W HN 0.380 nan 8.180 nan 0.000 0.515 30 F N 2.271 122.417 119.950 0.327 0.000 2.095 30 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 30 F C 2.097 177.944 175.800 0.078 0.000 1.104 30 F CA 2.585 60.693 58.000 0.179 0.000 1.232 30 F CB -0.802 38.263 39.000 0.109 0.000 0.987 30 F HN -0.271 nan 8.300 nan 0.000 0.475 31 D N -1.001 119.470 120.400 0.118 0.000 2.123 31 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 31 D C 2.322 178.551 176.300 -0.119 0.000 0.992 31 D CA 1.628 55.607 54.000 -0.035 0.000 0.833 31 D CB -0.806 40.038 40.800 0.073 0.000 0.954 31 D HN 0.499 nan 8.370 nan 0.000 0.455 32 H N 0.499 119.484 119.070 -0.141 0.000 2.321 32 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 32 H C 1.910 177.072 175.328 -0.276 0.000 1.087 32 H CA 2.405 58.320 56.048 -0.222 0.000 1.319 32 H CB 0.157 29.730 29.762 -0.317 0.000 1.379 32 H HN 0.226 nan 8.280 nan 0.000 0.501 33 T N -1.951 112.355 114.554 -0.413 0.000 2.915 33 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 33 T C 2.298 176.713 174.700 -0.475 0.000 1.071 33 T CA 1.171 62.987 62.100 -0.473 0.000 1.132 33 T CB -0.435 68.257 68.868 -0.294 0.000 0.878 33 T HN 0.161 nan 8.240 nan 0.000 0.479 34 S N 1.337 116.734 115.700 -0.506 0.000 2.382 34 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 34 S C 2.378 176.780 174.600 -0.330 0.000 1.027 34 S CA 1.063 58.984 58.200 -0.464 0.000 0.991 34 S CB -1.017 61.864 63.200 -0.532 0.000 0.823 34 S HN 0.781 nan 8.310 nan 0.000 0.469 35 G N 1.195 109.794 108.800 -0.335 0.000 2.418 35 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 35 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 35 G C 1.441 176.171 174.900 -0.283 0.000 1.158 35 G CA 0.933 45.869 45.100 -0.273 0.000 0.771 35 G HN 0.424 nan 8.290 nan 0.000 0.545 36 V N 0.866 120.543 119.914 -0.395 0.000 2.343 36 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 36 V C 2.907 178.872 176.094 -0.214 0.000 1.051 36 V CA 1.414 63.523 62.300 -0.319 0.000 1.036 36 V CB -0.387 31.201 31.823 -0.391 0.000 0.654 36 V HN 0.332 nan 8.190 nan 0.000 0.451 37 L N 0.386 121.472 121.223 -0.228 0.000 2.056 37 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 37 L C 2.684 179.490 176.870 -0.106 0.000 1.078 37 L CA 1.863 56.615 54.840 -0.147 0.000 0.749 37 L CB -0.685 41.283 42.059 -0.152 0.000 0.901 37 L HN 0.519 nan 8.230 nan 0.000 0.433 38 E N -0.405 119.720 120.200 -0.126 0.000 2.347 38 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 38 E C 1.839 178.396 176.600 -0.073 0.000 1.008 38 E CA 1.211 57.556 56.400 -0.091 0.000 0.852 38 E CB -0.222 29.420 29.700 -0.096 0.000 0.783 38 E HN 0.482 nan 8.360 nan 0.000 0.505 39 S N 0.531 116.180 115.700 -0.085 0.000 2.575 39 S HA 0.111 4.581 4.470 -0.000 0.000 0.215 39 S C 0.730 175.303 174.600 -0.045 0.000 0.966 39 S CA -0.534 57.627 58.200 -0.065 0.000 0.911 39 S CB 0.122 63.275 63.200 -0.077 0.000 0.780 39 S HN 0.042 nan 8.310 nan 0.000 0.514 40 V N 2.837 122.726 119.914 -0.042 0.000 2.555 40 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 40 V C 0.626 176.716 176.094 -0.006 0.000 1.044 40 V CA -0.418 61.871 62.300 -0.020 0.000 1.026 40 V CB 0.803 32.618 31.823 -0.013 0.000 0.981 40 V HN 0.529 nan 8.190 nan 0.000 0.480 41 E N 3.815 124.020 120.200 0.008 0.000 2.608 41 E HA -0.059 4.291 4.350 -0.000 0.000 0.259 41 E C -0.134 176.481 176.600 0.023 0.000 0.951 41 E CA 0.015 56.427 56.400 0.019 0.000 0.945 41 E CB 0.250 29.972 29.700 0.037 0.000 0.916 41 E HN 0.604 nan 8.360 nan 0.000 0.477 42 D N 1.986 122.398 120.400 0.020 0.000 2.525 42 D HA -0.019 4.621 4.640 -0.000 0.000 0.235 42 D C 1.173 177.497 176.300 0.039 0.000 1.137 42 D CA 1.349 55.362 54.000 0.021 0.000 0.868 42 D CB 0.951 41.761 40.800 0.016 0.000 1.180 42 D HN 0.802 nan 8.370 nan 0.000 0.465 43 G N 2.257 111.077 108.800 0.033 0.000 2.234 43 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 43 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 43 G C 0.578 175.498 174.900 0.035 0.000 0.987 43 G CA 0.496 45.626 45.100 0.050 0.000 0.625 43 G HN 0.581 nan 8.290 nan 0.000 0.532 44 T N 3.466 118.033 114.554 0.021 0.000 2.888 44 T HA 0.449 4.799 4.350 -0.000 0.000 0.301 44 T C -2.119 172.487 174.700 -0.157 0.000 1.001 44 T CA -0.274 61.799 62.100 -0.045 0.000 1.147 44 T CB 1.467 70.341 68.868 0.011 0.000 0.931 44 T HN 0.111 nan 8.240 nan 0.000 0.541 45 P HA 0.109 nan 4.420 nan 0.000 0.267 45 P C 0.703 177.931 177.300 -0.120 0.000 1.205 45 P CA -0.199 62.719 63.100 -0.303 0.000 0.765 45 P CB 0.579 31.979 31.700 -0.501 0.000 0.828 46 V N 1.612 121.512 119.914 -0.023 0.000 3.539 46 V HA 0.403 4.523 4.120 -0.000 0.000 0.262 46 V C 0.042 176.211 176.094 0.126 0.000 1.381 46 V CA 0.313 62.678 62.300 0.109 0.000 1.060 46 V CB 0.047 31.985 31.823 0.192 0.000 0.842 46 V HN 0.271 nan 8.190 nan 0.000 0.445 47 L N 1.363 122.570 121.223 -0.027 0.000 2.482 47 L HA 0.947 5.287 4.340 -0.000 0.000 0.263 47 L C -0.731 176.066 176.870 -0.122 0.000 0.957 47 L CA -0.360 54.349 54.840 -0.219 0.000 0.836 47 L CB 1.796 43.587 42.059 -0.446 0.000 1.324 47 L HN 0.317 nan 8.230 nan 0.000 0.406 48 A N 5.563 128.268 122.820 -0.192 0.000 2.371 48 A HA 0.858 5.178 4.320 -0.000 0.000 0.311 48 A C -1.424 176.096 177.584 -0.107 0.000 1.068 48 A CA -0.449 51.517 52.037 -0.118 0.000 0.744 48 A CB 1.219 20.127 19.000 -0.153 0.000 1.239 48 A HN 0.839 nan 8.150 nan 0.000 0.435 49 I N 1.435 121.988 120.570 -0.029 0.000 2.802 49 I HA 0.683 4.853 4.170 -0.000 0.000 0.298 49 I C 0.355 176.495 176.117 0.039 0.000 1.176 49 I CA -0.706 60.577 61.300 -0.030 0.000 1.025 49 I CB 2.086 40.042 38.000 -0.073 0.000 1.243 49 I HN 0.784 nan 8.210 nan 0.000 0.424 50 G N 5.662 114.503 108.800 0.068 0.000 2.390 50 G HA2 0.492 4.452 3.960 -0.000 0.000 0.270 50 G HA3 0.492 4.452 3.960 -0.000 0.000 0.270 50 G C -0.180 174.866 174.900 0.244 0.000 1.211 50 G CA -0.292 44.893 45.100 0.142 0.000 0.842 50 G HN 0.640 nan 8.290 nan 0.000 0.519 51 V N 0.768 120.843 119.914 0.267 0.000 3.513 51 V HA 0.496 4.616 4.120 -0.000 0.000 0.297 51 V C 1.537 177.835 176.094 0.340 0.000 1.058 51 V CA -0.193 62.333 62.300 0.376 0.000 1.003 51 V CB 1.199 33.212 31.823 0.318 0.000 1.236 51 V HN 0.817 nan 8.190 nan 0.000 0.436 52 E N 0.938 121.338 120.200 0.334 0.000 2.086 52 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 52 E C 2.104 178.698 176.600 -0.010 0.000 1.012 52 E CA 2.529 58.929 56.400 0.001 0.000 0.812 52 E CB -0.281 29.460 29.700 0.067 0.000 0.743 52 E HN 1.019 nan 8.360 nan 0.000 0.453 53 S N -1.637 114.095 115.700 0.052 0.000 2.419 53 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 53 S C 1.702 176.311 174.600 0.015 0.000 1.016 53 S CA 1.158 59.366 58.200 0.013 0.000 0.974 53 S CB 0.118 63.311 63.200 -0.012 0.000 0.786 53 S HN 0.595 nan 8.310 nan 0.000 0.492 54 G N 0.296 109.128 108.800 0.054 0.000 2.255 54 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.196 54 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.196 54 G C -0.313 174.632 174.900 0.076 0.000 0.998 54 G CA 0.003 45.141 45.100 0.063 0.000 0.656 54 G HN 0.509 nan 8.290 nan 0.000 0.490 55 D N 0.811 121.257 120.400 0.076 0.000 2.398 55 D HA 0.670 5.310 4.640 -0.000 0.000 0.247 55 D C 0.640 177.059 176.300 0.199 0.000 1.227 55 D CA 1.003 55.066 54.000 0.106 0.000 0.980 55 D CB 1.299 42.108 40.800 0.015 0.000 1.106 55 D HN 0.817 nan 8.370 nan 0.000 0.493 56 A N 0.376 123.333 122.820 0.229 0.000 2.386 56 A HA 0.666 4.986 4.320 -0.000 0.000 0.311 56 A C -0.294 177.348 177.584 0.096 0.000 1.068 56 A CA -0.766 51.360 52.037 0.148 0.000 0.743 56 A CB 0.754 19.795 19.000 0.068 0.000 1.258 56 A HN 0.518 nan 8.150 nan 0.000 0.429 57 I N -0.492 120.054 120.570 -0.039 0.000 2.707 57 I HA 0.870 5.040 4.170 -0.000 0.000 0.309 57 I C -0.866 175.076 176.117 -0.292 0.000 1.001 57 I CA -1.049 60.084 61.300 -0.278 0.000 1.129 57 I CB 1.825 39.596 38.000 -0.382 0.000 1.308 57 I HN 0.248 nan 8.210 nan 0.000 0.466 58 V N 3.751 123.384 119.914 -0.468 0.000 2.680 58 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 58 V C -0.694 175.038 176.094 -0.602 0.000 1.052 58 V CA -0.366 61.706 62.300 -0.381 0.000 0.908 58 V CB 1.610 33.272 31.823 -0.268 0.000 1.001 58 V HN 0.579 nan 8.190 nan 0.000 0.431 59 F N 1.898 121.745 119.950 -0.171 0.000 2.556 59 F HA 0.651 5.178 4.527 0.000 0.000 0.327 59 F C 0.238 175.968 175.800 -0.118 0.000 1.059 59 F CA -0.866 57.051 58.000 -0.138 0.000 0.953 59 F CB 1.536 40.456 39.000 -0.132 0.000 1.227 59 F HN 0.685 nan 8.300 nan 0.000 0.478 60 D N -0.064 120.399 120.400 0.104 0.000 2.478 60 D HA 0.190 4.830 4.640 -0.000 0.000 0.263 60 D C 0.721 177.066 176.300 0.075 0.000 1.153 60 D CA -0.743 53.282 54.000 0.042 0.000 1.038 60 D CB 0.518 41.322 40.800 0.007 0.000 1.120 60 D HN 0.621 nan 8.370 nan 0.000 0.564 61 K N -0.353 120.075 120.400 0.046 0.000 2.360 61 K HA -0.165 4.155 4.320 -0.000 0.000 0.201 61 K C 0.302 176.916 176.600 0.024 0.000 1.046 61 K CA 1.265 57.576 56.287 0.040 0.000 0.940 61 K CB -0.636 31.869 32.500 0.009 0.000 0.748 61 K HN 0.343 nan 8.250 nan 0.000 0.465 62 N N 0.509 119.226 118.700 0.027 0.000 2.268 62 N HA 0.218 4.958 4.740 -0.000 0.000 0.204 62 N C -0.414 175.115 175.510 0.031 0.000 1.124 62 N CA 0.393 53.452 53.050 0.016 0.000 0.838 62 N CB 1.011 39.506 38.487 0.013 0.000 0.994 62 N HN 0.360 nan 8.380 nan 0.000 0.489 63 A N -0.010 122.843 122.820 0.055 0.000 2.925 63 A HA -0.204 4.115 4.320 -0.000 0.000 0.265 63 A C -0.064 177.646 177.584 0.211 0.000 1.419 63 A CA 0.762 52.838 52.037 0.064 0.000 0.807 63 A CB -1.412 17.557 19.000 -0.051 0.000 1.043 63 A HN 0.267 nan 8.150 nan 0.000 0.600 64 Q N -0.189 119.726 119.800 0.192 0.000 2.256 64 Q HA 0.435 4.775 4.340 -0.000 0.000 0.257 64 Q C 0.450 176.499 176.000 0.081 0.000 0.936 64 Q CA -0.446 55.440 55.803 0.138 0.000 0.903 64 Q CB 1.187 29.954 28.738 0.048 0.000 1.263 64 Q HN 0.615 nan 8.270 nan 0.000 0.440 65 R N 1.702 122.156 120.500 -0.076 0.000 2.590 65 R HA 0.302 4.642 4.340 -0.000 0.000 0.274 65 R C 0.004 176.137 176.300 -0.279 0.000 1.061 65 R CA 0.055 55.900 56.100 -0.425 0.000 1.081 65 R CB 0.518 30.517 30.300 -0.501 0.000 0.984 65 R HN 0.503 nan 8.270 nan 0.000 0.448 66 I N 3.518 123.890 120.570 -0.330 0.000 2.359 66 I HA 0.074 4.244 4.170 -0.000 0.000 0.294 66 I C 1.217 177.210 176.117 -0.207 0.000 0.987 66 I CA -0.295 60.883 61.300 -0.203 0.000 1.225 66 I CB 1.880 39.767 38.000 -0.189 0.000 1.366 66 I HN 0.528 nan 8.210 nan 0.000 0.466 67 V N 2.424 122.263 119.914 -0.125 0.000 3.570 67 V HA 0.557 4.677 4.120 -0.000 0.000 0.257 67 V C 0.552 176.625 176.094 -0.035 0.000 1.272 67 V CA 0.199 62.432 62.300 -0.112 0.000 1.079 67 V CB 0.479 32.244 31.823 -0.096 0.000 0.829 67 V HN 0.655 nan 8.190 nan 0.000 0.454 68 A N -0.278 122.546 122.820 0.007 0.000 2.381 68 A HA 0.815 5.135 4.320 -0.000 0.000 0.299 68 A C -1.654 176.012 177.584 0.137 0.000 1.049 68 A CA -0.499 51.569 52.037 0.051 0.000 0.715 68 A CB 1.502 20.518 19.000 0.026 0.000 1.222 68 A HN 0.734 nan 8.150 nan 0.000 0.428 69 Y N 1.986 122.270 120.300 -0.027 0.000 2.287 69 Y HA 0.404 4.954 4.550 -0.000 0.000 0.321 69 Y C -0.282 175.611 175.900 -0.011 0.000 1.173 69 Y CA -0.449 57.638 58.100 -0.022 0.000 1.124 69 Y CB 1.285 39.727 38.460 -0.029 0.000 1.201 69 Y HN 0.776 nan 8.280 nan 0.000 0.421 70 K N 4.825 125.021 120.400 -0.339 0.000 2.448 70 K HA 0.010 4.330 4.320 -0.000 0.000 0.278 70 K C 0.154 176.576 176.600 -0.296 0.000 1.009 70 K CA -0.052 56.081 56.287 -0.256 0.000 0.995 70 K CB 0.556 32.919 32.500 -0.228 0.000 0.917 70 K HN 0.865 nan 8.250 nan 0.000 0.481 71 E N 3.595 123.738 120.200 -0.095 0.000 2.708 71 E HA -0.183 4.167 4.350 -0.000 0.000 0.260 71 E C -1.064 175.506 176.600 -0.051 0.000 0.937 71 E CA 0.927 57.316 56.400 -0.019 0.000 0.953 71 E CB 0.478 30.180 29.700 0.003 0.000 0.915 71 E HN 0.427 nan 8.360 nan 0.000 0.487 72 K N 2.653 123.078 120.400 0.042 0.000 2.513 72 K HA 0.312 4.632 4.320 -0.000 0.000 0.251 72 K C -1.567 175.089 176.600 0.092 0.000 0.939 72 K CA -0.633 55.684 56.287 0.051 0.000 0.793 72 K CB 1.761 34.310 32.500 0.081 0.000 1.241 72 K HN 0.429 nan 8.250 nan 0.000 0.431 73 S N 1.340 117.077 115.700 0.061 0.000 2.638 73 S HA 0.682 5.152 4.470 -0.000 0.000 0.298 73 S C -1.201 173.436 174.600 0.061 0.000 1.111 73 S CA -0.724 57.514 58.200 0.063 0.000 1.027 73 S CB 1.858 65.084 63.200 0.044 0.000 1.064 73 S HN 0.346 nan 8.310 nan 0.000 0.525 74 V N 2.142 122.093 119.914 0.061 0.000 2.777 74 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 74 V C -0.750 175.370 176.094 0.044 0.000 1.112 74 V CA -0.873 61.460 62.300 0.054 0.000 0.917 74 V CB 2.147 34.010 31.823 0.066 0.000 1.018 74 V HN 0.701 nan 8.190 nan 0.000 0.426 75 K N 3.339 123.758 120.400 0.032 0.000 2.227 75 K HA 0.791 5.111 4.320 -0.000 0.000 0.280 75 K C -0.001 176.611 176.600 0.019 0.000 1.041 75 K CA 0.131 56.431 56.287 0.022 0.000 0.905 75 K CB 1.322 33.832 32.500 0.015 0.000 1.068 75 K HN 0.909 nan 8.250 nan 0.000 0.470 76 A N 2.788 125.615 122.820 0.012 0.000 2.252 76 A HA 0.247 4.567 4.320 -0.000 0.000 0.305 76 A C 1.013 178.592 177.584 -0.008 0.000 1.097 76 A CA -0.221 51.819 52.037 0.005 0.000 0.849 76 A CB 0.461 19.459 19.000 -0.003 0.000 1.142 76 A HN 0.979 nan 8.150 nan 0.000 0.499 77 E N -0.452 119.740 120.200 -0.013 0.000 2.153 77 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 77 E C 0.914 177.490 176.600 -0.040 0.000 0.988 77 E CA 1.681 58.069 56.400 -0.020 0.000 0.811 77 E CB -0.079 29.613 29.700 -0.014 0.000 0.746 77 E HN 0.732 nan 8.360 nan 0.000 0.466 78 D N -0.812 119.550 120.400 -0.064 0.000 2.263 78 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 78 D C 1.352 177.621 176.300 -0.052 0.000 0.971 78 D CA 1.745 55.694 54.000 -0.085 0.000 0.867 78 D CB -0.122 40.606 40.800 -0.119 0.000 0.929 78 D HN 0.446 nan 8.370 nan 0.000 0.492 79 G N -0.729 108.051 108.800 -0.032 0.000 2.232 79 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 79 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 79 G C 0.419 175.311 174.900 -0.013 0.000 0.996 79 G CA 0.565 45.653 45.100 -0.019 0.000 0.626 79 G HN 0.725 nan 8.290 nan 0.000 0.509 80 S N -0.249 115.440 115.700 -0.020 0.000 2.579 80 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 80 S C 0.179 174.782 174.600 0.005 0.000 1.345 80 S CA -0.000 58.194 58.200 -0.011 0.000 1.031 80 S CB 2.394 65.581 63.200 -0.021 0.000 0.892 80 S HN 1.082 nan 8.310 nan 0.000 0.529 81 V N 1.742 121.666 119.914 0.016 0.000 2.581 81 V HA 0.639 4.759 4.120 -0.000 0.000 0.303 81 V C 0.173 176.297 176.094 0.050 0.000 1.041 81 V CA -0.692 61.627 62.300 0.031 0.000 0.907 81 V CB 1.800 33.641 31.823 0.030 0.000 0.994 81 V HN 1.010 nan 8.190 nan 0.000 0.442 82 S N 3.619 119.361 115.700 0.070 0.000 2.449 82 S HA 0.758 5.228 4.470 -0.000 0.000 0.310 82 S C -0.933 173.731 174.600 0.108 0.000 1.096 82 S CA -0.445 57.821 58.200 0.110 0.000 1.095 82 S CB 1.207 64.489 63.200 0.136 0.000 1.007 82 S HN 0.493 nan 8.310 nan 0.000 0.474 83 V N 5.290 125.274 119.914 0.117 0.000 2.604 83 V HA 0.673 4.793 4.120 -0.000 0.000 0.305 83 V C -0.672 175.487 176.094 0.108 0.000 1.043 83 V CA -0.657 61.706 62.300 0.104 0.000 0.888 83 V CB 1.860 33.732 31.823 0.083 0.000 0.995 83 V HN 0.737 nan 8.190 nan 0.000 0.429 84 V N 3.989 123.980 119.914 0.128 0.000 2.709 84 V HA 0.647 4.767 4.120 -0.000 0.000 0.308 84 V C -0.638 175.586 176.094 0.216 0.000 1.062 84 V CA -0.473 61.899 62.300 0.121 0.000 0.901 84 V CB 1.849 33.711 31.823 0.064 0.000 1.003 84 V HN 0.940 nan 8.190 nan 0.000 0.425 85 Q N 2.783 122.685 119.800 0.169 0.000 2.313 85 Q HA 0.614 4.954 4.340 -0.000 0.000 0.255 85 Q C -2.327 173.759 176.000 0.144 0.000 0.944 85 Q CA -0.298 55.624 55.803 0.199 0.000 0.881 85 Q CB 2.667 31.471 28.738 0.110 0.000 1.375 85 Q HN 0.587 nan 8.270 nan 0.000 0.422 86 V N 3.092 123.114 119.914 0.179 0.000 2.513 86 V HA 0.613 4.733 4.120 -0.000 0.000 0.299 86 V C -0.611 175.534 176.094 0.086 0.000 1.035 86 V CA -0.511 61.845 62.300 0.093 0.000 0.889 86 V CB 1.825 33.671 31.823 0.037 0.000 0.988 86 V HN 0.794 nan 8.190 nan 0.000 0.440 87 E N 3.040 123.285 120.200 0.076 0.000 2.321 87 E HA 0.391 4.740 4.350 -0.000 0.000 0.281 87 E C -0.559 176.104 176.600 0.105 0.000 0.910 87 E CA -0.636 55.808 56.400 0.074 0.000 0.770 87 E CB 1.135 30.876 29.700 0.069 0.000 1.225 87 E HN 0.735 nan 8.360 nan 0.000 0.417 88 N N 2.696 121.442 118.700 0.078 0.000 2.735 88 N HA -0.236 4.504 4.740 -0.000 0.000 0.248 88 N C 0.536 176.114 175.510 0.113 0.000 1.083 88 N CA 1.580 54.697 53.050 0.110 0.000 0.703 88 N CB -1.183 37.399 38.487 0.159 0.000 1.005 88 N HN 0.923 nan 8.380 nan 0.000 0.550 89 G N -2.924 105.842 108.800 -0.057 0.000 2.184 89 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 89 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 89 G C -0.042 174.479 174.900 -0.630 0.000 0.975 89 G CA 0.527 45.424 45.100 -0.340 0.000 0.642 89 G HN 0.425 nan 8.290 nan 0.000 0.536 90 F N -0.479 119.440 119.950 -0.052 0.000 2.563 90 F HA 0.671 5.198 4.527 0.000 0.000 0.316 90 F C 0.562 176.339 175.800 -0.039 0.000 1.076 90 F CA -1.132 56.839 58.000 -0.049 0.000 0.921 90 F CB 1.697 40.682 39.000 -0.025 0.000 1.209 90 F HN 0.067 nan 8.300 nan 0.000 0.462 91 M N 3.168 122.849 119.600 0.135 0.000 2.303 91 M HA 0.052 4.532 4.480 -0.000 0.000 0.350 91 M C 0.765 177.122 176.300 0.095 0.000 1.518 91 M CA 0.136 55.477 55.300 0.069 0.000 1.070 91 M CB 0.734 33.352 32.600 0.029 0.000 1.910 91 M HN 0.714 nan 8.290 nan 0.000 0.458 92 K N 3.706 124.153 120.400 0.079 0.000 2.202 92 K HA 0.187 4.507 4.320 -0.000 0.000 0.201 92 K C -0.364 176.271 176.600 0.059 0.000 1.051 92 K CA 1.315 57.644 56.287 0.070 0.000 0.977 92 K CB 0.653 33.193 32.500 0.067 0.000 0.792 92 K HN 0.791 nan 8.250 nan 0.000 0.469 93 Q N -1.080 118.757 119.800 0.062 0.000 2.315 93 Q HA 0.557 4.897 4.340 -0.000 0.000 0.273 93 Q C -0.818 175.215 176.000 0.055 0.000 1.053 93 Q CA -0.511 55.329 55.803 0.063 0.000 0.817 93 Q CB 2.426 31.204 28.738 0.067 0.000 1.326 93 Q HN 0.335 nan 8.270 nan 0.000 0.423 94 G N 1.255 110.095 108.800 0.066 0.000 2.302 94 G HA2 0.060 4.020 3.960 -0.000 0.000 0.264 94 G HA3 0.060 4.020 3.960 -0.000 0.000 0.264 94 G C -1.782 173.180 174.900 0.102 0.000 1.335 94 G CA -0.688 44.441 45.100 0.049 0.000 0.982 94 G HN 0.790 nan 8.290 nan 0.000 0.473 95 H N -0.535 118.556 119.070 0.034 0.000 2.985 95 H HA 0.707 5.263 4.556 -0.000 0.000 0.360 95 H C -0.354 174.985 175.328 0.019 0.000 1.221 95 H CA -0.903 55.165 56.048 0.034 0.000 1.121 95 H CB 1.133 30.920 29.762 0.041 0.000 1.854 95 H HN 0.698 nan 8.280 nan 0.000 0.551 96 R N 0.153 120.727 120.500 0.124 0.000 2.679 96 R HA 0.438 4.778 4.340 -0.000 0.000 0.269 96 R C 0.444 176.799 176.300 0.091 0.000 1.076 96 R CA 0.736 56.858 56.100 0.037 0.000 1.160 96 R CB 0.499 30.829 30.300 0.050 0.000 1.054 96 R HN 1.013 nan 8.270 nan 0.000 0.507 97 G N 0.975 109.740 108.800 -0.059 0.000 2.526 97 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.250 97 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.250 97 G C -1.416 173.371 174.900 -0.188 0.000 1.289 97 G CA -0.813 44.234 45.100 -0.090 0.000 0.947 97 G HN 0.571 nan 8.290 nan 0.000 0.517 98 W N 0.331 121.692 121.300 0.103 0.000 2.253 98 W HA 0.545 5.205 4.660 0.000 0.000 0.322 98 W C 1.596 178.165 176.519 0.085 0.000 1.342 98 W CA -0.395 56.994 57.345 0.074 0.000 1.218 98 W CB 0.501 30.015 29.460 0.090 0.000 1.205 98 W HN 0.425 nan 8.180 nan 0.000 0.551 99 L N 4.157 125.506 121.223 0.210 0.000 2.585 99 L HA 0.121 4.461 4.340 -0.000 0.000 0.226 99 L C 0.409 177.371 176.870 0.153 0.000 1.113 99 L CA -0.061 54.827 54.840 0.080 0.000 0.876 99 L CB -0.623 41.391 42.059 -0.075 0.000 1.072 99 L HN 0.281 nan 8.230 nan 0.000 0.468 100 V N -4.386 115.652 119.914 0.206 0.000 2.769 100 V HA 0.476 4.596 4.120 -0.000 0.000 0.312 100 V C -0.825 175.353 176.094 0.139 0.000 1.061 100 V CA -1.047 61.335 62.300 0.136 0.000 0.931 100 V CB 2.253 34.126 31.823 0.084 0.000 1.010 100 V HN -0.072 nan 8.190 nan 0.000 0.433 101 D N 2.309 122.763 120.400 0.090 0.000 2.338 101 D HA 0.304 4.944 4.640 -0.000 0.000 0.255 101 D C 0.647 176.950 176.300 0.004 0.000 1.237 101 D CA 0.176 54.221 54.000 0.075 0.000 0.883 101 D CB 0.960 41.805 40.800 0.075 0.000 1.087 101 D HN 0.630 nan 8.370 nan 0.000 0.485 102 L N 2.697 123.904 121.223 -0.027 0.000 2.513 102 L HA 0.069 4.409 4.340 -0.000 0.000 0.222 102 L C 1.917 178.780 176.870 -0.012 0.000 1.096 102 L CA 0.653 55.427 54.840 -0.111 0.000 0.857 102 L CB 0.011 41.902 42.059 -0.279 0.000 1.026 102 L HN 0.512 nan 8.230 nan 0.000 0.469 103 T N -4.435 110.160 114.554 0.069 0.000 3.056 103 T HA 0.397 4.747 4.350 -0.000 0.000 0.243 103 T C 1.349 176.088 174.700 0.066 0.000 0.995 103 T CA 0.546 62.714 62.100 0.114 0.000 1.091 103 T CB 0.632 69.644 68.868 0.239 0.000 0.990 103 T HN 0.323 nan 8.240 nan 0.000 0.464 104 G N 1.889 110.745 108.800 0.093 0.000 2.536 104 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.280 104 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.280 104 G C 0.595 175.579 174.900 0.140 0.000 1.152 104 G CA 0.434 45.593 45.100 0.098 0.000 0.970 104 G HN 0.469 nan 8.290 nan 0.000 0.549 105 E N -0.213 120.042 120.200 0.092 0.000 2.285 105 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 105 E C 1.003 177.579 176.600 -0.039 0.000 0.997 105 E CA 0.148 56.569 56.400 0.036 0.000 0.845 105 E CB 0.055 29.789 29.700 0.057 0.000 0.782 105 E HN 0.223 nan 8.360 nan 0.000 0.491 106 L N 2.239 123.476 121.223 0.024 0.000 2.404 106 L HA 0.098 4.438 4.340 -0.000 0.000 0.277 106 L C -0.322 176.660 176.870 0.186 0.000 1.184 106 L CA -0.167 54.725 54.840 0.086 0.000 1.013 106 L CB 0.131 42.231 42.059 0.068 0.000 1.318 106 L HN -0.216 nan 8.230 nan 0.000 0.435 107 V N 0.995 120.967 119.914 0.097 0.000 3.113 107 V HA 0.973 5.093 4.120 -0.000 0.000 0.316 107 V C 0.762 176.901 176.094 0.075 0.000 1.125 107 V CA -0.271 62.098 62.300 0.116 0.000 1.026 107 V CB 1.296 33.168 31.823 0.081 0.000 1.080 107 V HN 0.788 nan 8.190 nan 0.000 0.444 108 G N 0.116 108.951 108.800 0.058 0.000 2.147 108 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 108 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 108 G C 0.154 175.041 174.900 -0.021 0.000 1.005 108 G CA 0.143 45.255 45.100 0.021 0.000 0.713 108 G HN 1.211 nan 8.290 nan 0.000 0.515 109 C N -0.243 119.021 119.300 -0.060 0.000 2.345 109 C HA 0.834 5.294 4.460 -0.000 0.000 0.370 109 C C 1.075 175.927 174.990 -0.230 0.000 1.209 109 C CA -0.173 58.758 59.018 -0.145 0.000 2.133 109 C CB 1.864 29.465 27.740 -0.232 0.000 2.293 109 C HN 0.469 nan 8.230 nan 0.000 0.544 110 S N 1.520 117.096 115.700 -0.208 0.000 2.128 110 S HA 0.264 4.734 4.470 -0.000 0.000 0.157 110 S C -2.745 171.782 174.600 -0.122 0.000 1.650 110 S CA -0.369 57.731 58.200 -0.166 0.000 1.269 110 S CB 0.037 63.161 63.200 -0.127 0.000 1.227 110 S HN 0.594 nan 8.310 nan 0.000 0.405 111 P HA -0.075 nan 4.420 nan 0.000 0.260 111 P C 0.196 177.430 177.300 -0.109 0.000 1.172 111 P CA 0.165 63.063 63.100 -0.336 0.000 0.760 111 P CB 0.327 31.495 31.700 -0.887 0.000 0.773 112 V N 5.742 125.603 119.914 -0.089 0.000 2.509 112 V HA -0.074 4.046 4.120 -0.000 0.000 0.297 112 V C 1.285 177.353 176.094 -0.042 0.000 1.014 112 V CA 0.745 62.949 62.300 -0.160 0.000 1.127 112 V CB 0.688 32.310 31.823 -0.334 0.000 0.925 112 V HN 0.427 nan 8.190 nan 0.000 0.480 113 V N 6.388 126.296 119.914 -0.011 0.000 3.125 113 V HA 0.640 4.760 4.120 -0.000 0.000 0.249 113 V C 0.736 176.827 176.094 -0.005 0.000 1.113 113 V CA 1.250 63.549 62.300 -0.001 0.000 1.106 113 V CB 0.283 32.098 31.823 -0.015 0.000 0.768 113 V HN 1.324 nan 8.190 nan 0.000 0.468 114 A N -0.350 122.486 122.820 0.026 0.000 2.544 114 A HA 0.665 4.985 4.320 -0.000 0.000 0.291 114 A C -1.182 176.476 177.584 0.123 0.000 1.055 114 A CA -0.307 51.756 52.037 0.043 0.000 0.651 114 A CB 1.077 20.075 19.000 -0.003 0.000 1.296 114 A HN 0.255 nan 8.150 nan 0.000 0.431 115 E N -0.162 120.120 120.200 0.138 0.000 2.256 115 E HA 0.706 5.056 4.350 -0.000 0.000 0.268 115 E C -1.971 174.804 176.600 0.291 0.000 0.877 115 E CA -0.447 56.067 56.400 0.189 0.000 0.757 115 E CB 1.579 31.311 29.700 0.055 0.000 1.183 115 E HN 1.112 nan 8.360 nan 0.000 0.418 116 F N 2.963 123.015 119.950 0.170 0.000 2.635 116 F HA 0.483 5.010 4.527 -0.000 0.000 0.314 116 F C 0.389 176.285 175.800 0.160 0.000 1.119 116 F CA 0.311 58.379 58.000 0.114 0.000 1.000 116 F CB 1.956 40.978 39.000 0.037 0.000 1.278 116 F HN 0.627 nan 8.300 nan 0.000 0.446 117 G N 2.872 111.256 108.800 -0.694 0.000 2.283 117 G HA2 0.146 4.106 3.960 -0.000 0.000 0.280 117 G HA3 0.146 4.106 3.960 -0.000 0.000 0.280 117 G C 1.151 175.870 174.900 -0.301 0.000 1.029 117 G CA 1.029 45.812 45.100 -0.527 0.000 0.840 117 G HN 2.446 nan 8.290 nan 0.000 0.505 118 G N -1.810 106.817 108.800 -0.288 0.000 2.159 118 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 118 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 118 G C 0.084 174.611 174.900 -0.622 0.000 0.977 118 G CA 0.854 45.708 45.100 -0.410 0.000 0.652 118 G HN 1.437 nan 8.290 nan 0.000 0.531 119 H N -0.508 118.489 119.070 -0.121 0.000 2.690 119 H HA 0.523 5.079 4.556 -0.000 0.000 0.368 119 H C 0.215 175.453 175.328 -0.150 0.000 1.150 119 H CA -0.713 55.177 56.048 -0.262 0.000 1.174 119 H CB 1.324 30.671 29.762 -0.692 0.000 1.684 119 H HN 0.222 nan 8.280 nan 0.000 0.538 120 R N 1.586 122.024 120.500 -0.103 0.000 2.404 120 R HA 0.343 4.683 4.340 -0.000 0.000 0.291 120 R C -0.903 175.305 176.300 -0.153 0.000 1.025 120 R CA -0.471 55.534 56.100 -0.159 0.000 0.991 120 R CB 0.963 30.954 30.300 -0.514 0.000 1.053 120 R HN 0.462 nan 8.270 nan 0.000 0.479 121 Y N 0.301 120.627 120.300 0.043 0.000 2.429 121 Y HA 0.447 4.997 4.550 -0.000 0.000 0.342 121 Y C 0.362 176.343 175.900 0.136 0.000 1.004 121 Y CA -0.779 57.409 58.100 0.147 0.000 1.075 121 Y CB 2.038 40.547 38.460 0.081 0.000 1.214 121 Y HN 0.629 nan 8.280 nan 0.000 0.455 122 A N 1.763 124.792 122.820 0.349 0.000 2.322 122 A HA 0.555 4.875 4.320 -0.000 0.000 0.269 122 A C 0.261 177.903 177.584 0.096 0.000 1.094 122 A CA -0.357 51.821 52.037 0.236 0.000 0.807 122 A CB 0.085 19.174 19.000 0.149 0.000 1.047 122 A HN 0.795 nan 8.150 nan 0.000 0.487 123 S N 0.526 116.232 115.700 0.011 0.000 2.640 123 S HA 0.774 5.244 4.470 -0.000 0.000 0.262 123 S C 0.723 175.302 174.600 -0.035 0.000 1.232 123 S CA 0.193 58.374 58.200 -0.031 0.000 0.988 123 S CB 0.497 63.643 63.200 -0.089 0.000 1.034 123 S HN 2.706 nan 8.310 nan 0.000 0.569 124 G N -0.219 108.566 108.800 -0.026 0.000 2.500 124 G HA2 0.039 3.999 3.960 -0.000 0.000 0.209 124 G HA3 0.039 3.999 3.960 -0.000 0.000 0.209 124 G C -0.703 174.192 174.900 -0.008 0.000 1.283 124 G CA -0.236 44.854 45.100 -0.017 0.000 0.960 124 G HN 1.301 nan 8.290 nan 0.000 0.528 125 M N 0.239 119.833 119.600 -0.009 0.000 2.209 125 M HA 0.709 5.189 4.480 -0.000 0.000 0.355 125 M C -0.559 175.734 176.300 -0.011 0.000 1.171 125 M CA -0.601 54.692 55.300 -0.011 0.000 1.069 125 M CB 1.789 34.383 32.600 -0.009 0.000 1.622 125 M HN 0.703 nan 8.290 nan 0.000 0.459 126 V N 7.111 127.015 119.914 -0.017 0.000 2.378 126 V HA 0.465 4.585 4.120 -0.000 0.000 0.288 126 V C -0.338 175.743 176.094 -0.022 0.000 1.016 126 V CA -0.539 61.751 62.300 -0.018 0.000 0.840 126 V CB 1.254 33.060 31.823 -0.028 0.000 0.994 126 V HN 0.822 nan 8.190 nan 0.000 0.431 127 I N 4.962 125.528 120.570 -0.007 0.000 2.336 127 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 127 I C -0.410 175.710 176.117 0.005 0.000 0.991 127 I CA -0.648 60.655 61.300 0.005 0.000 1.227 127 I CB 1.998 40.013 38.000 0.025 0.000 1.366 127 I HN 0.288 nan 8.210 nan 0.000 0.466 128 V N 6.058 125.968 119.914 -0.006 0.000 2.333 128 V HA 0.462 4.582 4.120 -0.000 0.000 0.274 128 V C 0.107 176.252 176.094 0.085 0.000 1.028 128 V CA -0.036 62.262 62.300 -0.004 0.000 0.851 128 V CB 1.115 32.856 31.823 -0.138 0.000 1.000 128 V HN 0.858 nan 8.190 nan 0.000 0.456 129 T N 2.823 117.474 114.554 0.162 0.000 2.618 129 T HA 0.883 5.233 4.350 -0.000 0.000 0.293 129 T C -0.220 174.594 174.700 0.190 0.000 1.093 129 T CA 0.465 62.662 62.100 0.161 0.000 1.061 129 T CB 1.695 70.620 68.868 0.096 0.000 1.498 129 T HN 1.518 nan 8.240 nan 0.000 0.494 130 G N 1.068 109.932 108.800 0.107 0.000 2.343 130 G HA2 0.103 4.063 3.960 -0.000 0.000 0.562 130 G HA3 0.103 4.063 3.960 -0.000 0.000 0.562 130 G C -0.696 174.214 174.900 0.016 0.000 1.269 130 G CA -0.178 44.952 45.100 0.049 0.000 1.011 130 G HN 0.835 nan 8.290 nan 0.000 0.498 131 K N 0.846 121.227 120.400 -0.031 0.000 2.255 131 K HA 0.095 4.415 4.320 -0.000 0.000 0.245 131 K C 1.325 177.915 176.600 -0.018 0.000 1.352 131 K CA 1.003 57.266 56.287 -0.040 0.000 1.315 131 K CB -1.112 31.337 32.500 -0.085 0.000 0.732 131 K HN 1.825 nan 8.250 nan 0.000 0.526 132 G N 3.842 112.645 108.800 0.005 0.000 3.185 132 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.230 132 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.230 132 G C 0.191 175.103 174.900 0.021 0.000 1.240 132 G CA 0.535 45.647 45.100 0.019 0.000 0.859 132 G HN 1.101 nan 8.290 nan 0.000 0.589 133 N N -1.406 117.313 118.700 0.033 0.000 2.702 133 N HA -0.259 4.481 4.740 -0.000 0.000 0.255 133 N C 0.844 176.383 175.510 0.049 0.000 0.983 133 N CA 0.390 53.461 53.050 0.035 0.000 0.768 133 N CB -0.604 37.892 38.487 0.016 0.000 0.918 133 N HN 0.856 nan 8.380 nan 0.000 0.540 134 S N -1.158 114.591 115.700 0.082 0.000 2.505 134 S HA 0.606 5.076 4.470 -0.000 0.000 0.273 134 S C 0.976 175.699 174.600 0.205 0.000 1.123 134 S CA -0.080 58.187 58.200 0.111 0.000 1.006 134 S CB 1.133 64.367 63.200 0.058 0.000 1.243 134 S HN 0.248 nan 8.310 nan 0.000 0.498 135 G N 0.203 109.205 108.800 0.337 0.000 3.939 135 G HA2 0.302 4.262 3.960 -0.000 0.000 0.268 135 G HA3 0.302 4.262 3.960 -0.000 0.000 0.268 135 G C 0.399 175.531 174.900 0.387 0.000 1.172 135 G CA -0.629 44.709 45.100 0.396 0.000 1.614 135 G HN 0.631 nan 8.290 nan 0.000 0.639 136 K N -0.265 120.319 120.400 0.307 0.000 2.057 136 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 136 K C 2.560 179.174 176.600 0.023 0.000 1.050 136 K CA 1.507 57.880 56.287 0.143 0.000 0.935 136 K CB -0.013 32.579 32.500 0.154 0.000 0.715 136 K HN 0.240 nan 8.250 nan 0.000 0.439 137 T N 1.518 116.132 114.554 0.099 0.000 2.684 137 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 137 T C -1.070 173.722 174.700 0.153 0.000 1.036 137 T CA 1.338 63.513 62.100 0.124 0.000 1.148 137 T CB -0.803 68.168 68.868 0.171 0.000 0.863 137 T HN 0.116 nan 8.240 nan 0.000 0.436 138 P HA 0.001 nan 4.420 nan 0.000 0.218 138 P C 1.661 178.942 177.300 -0.031 0.000 1.149 138 P CA 0.473 63.659 63.100 0.144 0.000 0.817 138 P CB -0.107 31.755 31.700 0.270 0.000 0.785 139 L N 0.423 121.547 121.223 -0.164 0.000 2.027 139 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 139 L C 2.119 178.751 176.870 -0.397 0.000 1.074 139 L CA 2.099 56.686 54.840 -0.421 0.000 0.745 139 L CB -1.185 40.335 42.059 -0.898 0.000 0.898 139 L HN -0.054 nan 8.230 nan 0.000 0.433 140 V N -2.808 116.905 119.914 -0.335 0.000 2.490 140 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 140 V C 2.532 178.340 176.094 -0.477 0.000 1.061 140 V CA 1.490 63.562 62.300 -0.380 0.000 1.064 140 V CB -1.215 30.415 31.823 -0.323 0.000 0.670 140 V HN 0.445 nan 8.190 nan 0.000 0.461 141 H N 1.033 119.949 119.070 -0.256 0.000 2.357 141 H HA 0.116 4.672 4.556 -0.000 0.000 0.301 141 H C 2.537 177.615 175.328 -0.417 0.000 1.082 141 H CA 1.945 57.812 56.048 -0.302 0.000 1.342 141 H CB -0.289 29.436 29.762 -0.063 0.000 1.389 141 H HN 0.576 nan 8.280 nan 0.000 0.511 142 A N 1.105 123.798 122.820 -0.213 0.000 1.902 142 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 142 A C 2.683 180.012 177.584 -0.425 0.000 1.181 142 A CA 0.869 52.748 52.037 -0.264 0.000 0.623 142 A CB -0.879 17.986 19.000 -0.227 0.000 0.818 142 A HN 0.294 nan 8.150 nan 0.000 0.443 143 L N -0.733 120.209 121.223 -0.468 0.000 2.083 143 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 143 L C 2.738 179.245 176.870 -0.604 0.000 1.083 143 L CA 1.146 55.663 54.840 -0.538 0.000 0.752 143 L CB -0.667 41.111 42.059 -0.469 0.000 0.899 143 L HN 0.528 nan 8.230 nan 0.000 0.433 144 G N -0.904 107.460 108.800 -0.726 0.000 2.421 144 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 144 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 144 G C 1.489 175.895 174.900 -0.823 0.000 1.171 144 G CA 0.513 45.027 45.100 -0.977 0.000 0.775 144 G HN 0.284 nan 8.290 nan 0.000 0.543 145 E N 1.121 120.878 120.200 -0.738 0.000 2.072 145 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 145 E C 2.818 179.245 176.600 -0.289 0.000 0.985 145 E CA 1.195 57.461 56.400 -0.224 0.000 0.801 145 E CB -0.368 29.289 29.700 -0.071 0.000 0.750 145 E HN 0.273 nan 8.360 nan 0.000 0.452 146 A N 1.216 123.724 122.820 -0.519 0.000 1.898 146 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 146 A C 2.440 179.639 177.584 -0.642 0.000 1.181 146 A CA 1.070 52.614 52.037 -0.821 0.000 0.620 146 A CB -0.588 17.432 19.000 -1.633 0.000 0.819 146 A HN 0.298 nan 8.150 nan 0.000 0.442 147 L N -0.855 120.040 121.223 -0.547 0.000 2.217 147 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 147 L C 2.748 179.490 176.870 -0.213 0.000 1.107 147 L CA 0.792 55.411 54.840 -0.369 0.000 0.783 147 L CB -0.805 41.026 42.059 -0.381 0.000 0.919 147 L HN 0.499 nan 8.230 nan 0.000 0.442 148 G N -0.332 108.358 108.800 -0.183 0.000 2.418 148 G HA2 0.046 4.006 3.960 -0.000 0.000 0.217 148 G HA3 0.046 4.006 3.960 -0.000 0.000 0.217 148 G C 1.263 176.131 174.900 -0.054 0.000 1.158 148 G CA 0.921 45.977 45.100 -0.073 0.000 0.771 148 G HN 0.528 nan 8.290 nan 0.000 0.545 149 G N 0.509 109.269 108.800 -0.065 0.000 2.601 149 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.306 149 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.306 149 G C 1.256 176.162 174.900 0.009 0.000 1.172 149 G CA 0.975 46.066 45.100 -0.015 0.000 0.966 149 G HN 0.532 nan 8.290 nan 0.000 0.542 150 K N 1.517 121.927 120.400 0.016 0.000 2.296 150 K HA 0.103 4.423 4.320 -0.000 0.000 0.200 150 K C 0.234 176.846 176.600 0.020 0.000 1.048 150 K CA 1.011 57.311 56.287 0.022 0.000 0.966 150 K CB -0.012 32.504 32.500 0.026 0.000 0.754 150 K HN 0.502 nan 8.250 nan 0.000 0.466 151 D N 1.019 121.428 120.400 0.016 0.000 2.326 151 D HA 0.173 4.813 4.640 -0.000 0.000 0.251 151 D C -0.210 176.102 176.300 0.019 0.000 1.023 151 D CA -0.361 53.652 54.000 0.021 0.000 0.966 151 D CB 1.223 42.038 40.800 0.025 0.000 1.156 151 D HN -0.149 nan 8.370 nan 0.000 0.494 152 K N 0.244 120.644 120.400 0.001 0.000 2.154 152 K HA 0.250 4.570 4.320 -0.000 0.000 0.264 152 K C -0.366 176.204 176.600 -0.050 0.000 1.008 152 K CA -0.507 55.746 56.287 -0.057 0.000 0.937 152 K CB 0.636 33.056 32.500 -0.132 0.000 1.002 152 K HN 0.417 nan 8.250 nan 0.000 0.469 153 Y N -1.303 118.924 120.300 -0.122 0.000 2.457 153 Y HA 0.648 5.198 4.550 -0.000 0.000 0.333 153 Y C -0.556 175.223 175.900 -0.201 0.000 1.119 153 Y CA -1.472 56.535 58.100 -0.154 0.000 1.143 153 Y CB 0.971 39.346 38.460 -0.142 0.000 1.230 153 Y HN 0.486 nan 8.280 nan 0.000 0.469 154 A N 1.852 124.590 122.820 -0.136 0.000 2.290 154 A HA 0.637 4.957 4.320 -0.000 0.000 0.310 154 A C -0.558 177.002 177.584 -0.040 0.000 1.202 154 A CA -0.644 51.243 52.037 -0.251 0.000 0.837 154 A CB 0.194 18.995 19.000 -0.331 0.000 1.139 154 A HN 0.804 nan 8.150 nan 0.000 0.509 155 T N 2.267 116.777 114.554 -0.073 0.000 2.770 155 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 155 T C -0.456 174.238 174.700 -0.009 0.000 0.988 155 T CA -0.233 61.883 62.100 0.027 0.000 0.957 155 T CB 0.991 69.921 68.868 0.103 0.000 0.930 155 T HN 0.378 nan 8.240 nan 0.000 0.443 156 V N 5.457 125.384 119.914 0.022 0.000 2.347 156 V HA 0.406 4.526 4.120 -0.000 0.000 0.280 156 V C 0.365 176.501 176.094 0.071 0.000 1.021 156 V CA -0.774 61.557 62.300 0.050 0.000 0.847 156 V CB 0.895 32.778 31.823 0.099 0.000 0.990 156 V HN 0.710 nan 8.190 nan 0.000 0.444 157 R N 4.214 124.690 120.500 -0.039 0.000 2.368 157 R HA 0.697 5.037 4.340 -0.000 0.000 0.302 157 R C -1.221 175.097 176.300 0.030 0.000 1.002 157 R CA -0.475 55.497 56.100 -0.214 0.000 0.929 157 R CB 1.800 31.571 30.300 -0.881 0.000 1.073 157 R HN 0.574 nan 8.270 nan 0.000 0.464 158 F N -0.160 119.783 119.950 -0.011 0.000 2.654 158 F HA 0.337 4.864 4.527 -0.000 0.000 0.314 158 F C 0.229 176.059 175.800 0.049 0.000 1.116 158 F CA -0.170 57.788 58.000 -0.071 0.000 1.017 158 F CB 1.809 40.420 39.000 -0.648 0.000 1.285 158 F HN 0.712 nan 8.300 nan 0.000 0.448 159 G N 3.381 111.661 108.800 -0.867 0.000 2.305 159 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.287 159 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.287 159 G C -0.506 174.161 174.900 -0.389 0.000 1.036 159 G CA 0.460 45.076 45.100 -0.807 0.000 0.887 159 G HN 0.571 nan 8.290 nan 0.000 0.505 160 E N -0.379 119.614 120.200 -0.345 0.000 2.256 160 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 160 E C -2.300 174.025 176.600 -0.458 0.000 0.892 160 E CA -2.126 53.979 56.400 -0.492 0.000 0.775 160 E CB 2.224 31.413 29.700 -0.852 0.000 1.207 160 E HN 0.083 nan 8.360 nan 0.000 0.420 161 P HA 0.236 nan 4.420 nan 0.000 0.220 161 P C -0.573 176.602 177.300 -0.209 0.000 1.806 161 P CA 0.145 63.121 63.100 -0.206 0.000 0.976 161 P CB -0.057 31.558 31.700 -0.142 0.000 1.952 162 L N -0.028 121.027 121.223 -0.281 0.000 2.350 162 L HA 0.431 4.771 4.340 -0.000 0.000 0.260 162 L C 0.771 177.660 176.870 0.032 0.000 1.015 162 L CA -1.168 53.568 54.840 -0.173 0.000 0.821 162 L CB 1.968 43.837 42.059 -0.318 0.000 1.370 162 L HN -0.018 nan 8.230 nan 0.000 0.416 163 S N -0.072 115.673 115.700 0.076 0.000 2.558 163 S HA 0.296 4.766 4.470 -0.000 0.000 0.288 163 S C 1.122 175.832 174.600 0.183 0.000 1.318 163 S CA 0.189 58.451 58.200 0.104 0.000 1.056 163 S CB 0.810 64.047 63.200 0.060 0.000 0.853 163 S HN 1.208 nan 8.310 nan 0.000 0.505 164 G N 1.288 110.163 108.800 0.124 0.000 2.175 164 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 164 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 164 G C -0.136 174.826 174.900 0.103 0.000 0.979 164 G CA 0.602 45.756 45.100 0.091 0.000 0.663 164 G HN 0.862 nan 8.290 nan 0.000 0.533 165 Y N 0.807 121.111 120.300 0.006 0.000 2.365 165 Y HA 0.373 4.923 4.550 -0.000 0.000 0.340 165 Y C 0.934 176.846 175.900 0.020 0.000 1.016 165 Y CA -0.374 57.731 58.100 0.008 0.000 1.196 165 Y CB 0.681 39.122 38.460 -0.031 0.000 1.167 165 Y HN 0.288 nan 8.280 nan 0.000 0.509 166 N N 1.329 120.117 118.700 0.145 0.000 2.492 166 N HA -0.005 4.735 4.740 -0.000 0.000 0.260 166 N C 0.435 176.076 175.510 0.219 0.000 1.215 166 N CA 0.585 53.745 53.050 0.184 0.000 0.923 166 N CB 0.745 39.358 38.487 0.210 0.000 1.092 166 N HN 0.686 nan 8.380 nan 0.000 0.448 167 T N -1.655 113.006 114.554 0.178 0.000 3.209 167 T HA 0.144 4.494 4.350 -0.000 0.000 0.295 167 T C -0.293 174.602 174.700 0.325 0.000 0.977 167 T CA -0.589 61.534 62.100 0.039 0.000 0.922 167 T CB -0.203 68.625 68.868 -0.067 0.000 1.152 167 T HN 0.443 nan 8.240 nan 0.000 0.527 168 D N 0.794 121.439 120.400 0.409 0.000 2.317 168 D HA 0.241 4.881 4.640 -0.000 0.000 0.234 168 D C 0.439 176.994 176.300 0.424 0.000 1.112 168 D CA -0.894 53.325 54.000 0.365 0.000 0.840 168 D CB 1.014 41.949 40.800 0.226 0.000 1.078 168 D HN 0.078 nan 8.370 nan 0.000 0.486 169 F N 4.789 124.911 119.950 0.288 0.000 2.161 169 F HA -0.224 4.303 4.527 0.000 0.000 0.300 169 F C 1.627 177.488 175.800 0.102 0.000 1.089 169 F CA 1.350 59.434 58.000 0.140 0.000 1.282 169 F CB 0.172 39.279 39.000 0.177 0.000 1.010 169 F HN 0.370 nan 8.300 nan 0.000 0.485 170 N N 0.019 118.870 118.700 0.251 0.000 2.309 170 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 170 N C 1.988 177.508 175.510 0.017 0.000 1.018 170 N CA 1.279 54.407 53.050 0.129 0.000 0.876 170 N CB -0.458 38.144 38.487 0.193 0.000 0.972 170 N HN 0.255 nan 8.380 nan 0.000 0.434 171 V N 0.873 120.817 119.914 0.049 0.000 2.488 171 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 171 V C 1.956 178.037 176.094 -0.021 0.000 1.046 171 V CA 0.833 63.156 62.300 0.038 0.000 1.053 171 V CB -0.595 31.282 31.823 0.091 0.000 0.679 171 V HN 0.114 nan 8.190 nan 0.000 0.458 172 F N 1.905 121.652 119.950 -0.338 0.000 2.069 172 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 172 F C 2.338 177.818 175.800 -0.533 0.000 1.113 172 F CA 2.312 59.967 58.000 -0.575 0.000 1.214 172 F CB -0.715 37.531 39.000 -1.256 0.000 0.978 172 F HN 0.120 nan 8.300 nan 0.000 0.474 173 V N -1.734 117.753 119.914 -0.711 0.000 2.626 173 V HA -0.194 3.926 4.120 -0.000 0.000 0.252 173 V C 2.216 178.085 176.094 -0.375 0.000 1.067 173 V CA 2.172 64.075 62.300 -0.661 0.000 1.081 173 V CB -0.978 30.555 31.823 -0.484 0.000 0.686 173 V HN 0.463 nan 8.190 nan 0.000 0.468 174 D N 0.735 121.016 120.400 -0.199 0.000 2.117 174 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 174 D C 1.731 177.894 176.300 -0.227 0.000 0.982 174 D CA 1.818 55.774 54.000 -0.073 0.000 0.828 174 D CB -0.045 40.785 40.800 0.051 0.000 0.967 174 D HN 0.505 nan 8.370 nan 0.000 0.464 175 D N 0.465 120.744 120.400 -0.202 0.000 2.117 175 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 175 D C 2.209 178.357 176.300 -0.253 0.000 0.982 175 D CA 0.342 54.238 54.000 -0.173 0.000 0.828 175 D CB -0.139 40.614 40.800 -0.078 0.000 0.967 175 D HN 0.295 nan 8.370 nan 0.000 0.464 176 I N 1.387 121.722 120.570 -0.391 0.000 2.226 176 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 176 I C 2.500 178.397 176.117 -0.366 0.000 1.100 176 I CA 0.658 61.717 61.300 -0.403 0.000 1.374 176 I CB -1.425 36.218 38.000 -0.594 0.000 1.057 176 I HN -0.121 nan 8.210 nan 0.000 0.413 177 A N 0.895 123.420 122.820 -0.493 0.000 1.877 177 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 177 A C 2.573 179.828 177.584 -0.548 0.000 1.186 177 A CA 2.006 53.654 52.037 -0.649 0.000 0.620 177 A CB -0.712 17.557 19.000 -1.218 0.000 0.822 177 A HN 0.398 nan 8.150 nan 0.000 0.443 178 R N -0.339 119.865 120.500 -0.493 0.000 2.081 178 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 178 R C 2.276 178.515 176.300 -0.102 0.000 1.131 178 R CA 1.588 57.524 56.100 -0.274 0.000 0.960 178 R CB -0.494 29.699 30.300 -0.178 0.000 0.856 178 R HN 0.403 nan 8.270 nan 0.000 0.436 179 A N 1.090 123.865 122.820 -0.074 0.000 1.865 179 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 179 A C 2.266 179.906 177.584 0.093 0.000 1.191 179 A CA 1.913 53.986 52.037 0.061 0.000 0.623 179 A CB -0.540 18.453 19.000 -0.012 0.000 0.826 179 A HN 0.427 nan 8.150 nan 0.000 0.444 180 M N -0.978 118.636 119.600 0.023 0.000 2.296 180 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 180 M C 1.928 178.365 176.300 0.228 0.000 1.064 180 M CA 0.998 56.381 55.300 0.138 0.000 1.109 180 M CB -0.323 32.345 32.600 0.113 0.000 1.396 180 M HN 0.346 nan 8.290 nan 0.000 0.430 181 L N -0.527 120.761 121.223 0.109 0.000 2.291 181 L HA -0.155 4.185 4.340 -0.000 0.000 0.214 181 L C 1.985 178.879 176.870 0.040 0.000 1.120 181 L CA 1.084 56.001 54.840 0.128 0.000 0.799 181 L CB -0.144 41.928 42.059 0.021 0.000 0.925 181 L HN 0.377 nan 8.230 nan 0.000 0.446 182 Q N -2.227 117.561 119.800 -0.021 0.000 2.245 182 Q HA 0.210 4.550 4.340 -0.000 0.000 0.236 182 Q C -0.302 175.394 176.000 -0.508 0.000 0.842 182 Q CA 0.061 55.708 55.803 -0.260 0.000 0.945 182 Q CB 1.098 29.602 28.738 -0.389 0.000 1.122 182 Q HN 0.433 nan 8.270 nan 0.000 0.506 183 H N -0.718 118.491 119.070 0.231 0.000 2.851 183 H HA 0.276 4.832 4.556 -0.000 0.000 0.372 183 H C 0.003 175.243 175.328 -0.147 0.000 1.158 183 H CA -0.481 55.635 56.048 0.112 0.000 1.159 183 H CB 1.968 31.733 29.762 0.006 0.000 1.757 183 H HN -0.046 nan 8.280 nan 0.000 0.546 184 R N 1.223 121.347 120.500 -0.626 0.000 2.161 184 R HA 0.109 4.449 4.340 -0.000 0.000 0.213 184 R C -0.404 175.662 176.300 -0.389 0.000 1.055 184 R CA 0.622 56.047 56.100 -1.125 0.000 0.996 184 R CB 0.469 29.890 30.300 -1.465 0.000 0.901 184 R HN 0.230 nan 8.270 nan 0.000 0.456 185 V N 2.340 122.142 119.914 -0.186 0.000 2.407 185 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 185 V C -0.566 175.517 176.094 -0.019 0.000 1.018 185 V CA -0.662 61.575 62.300 -0.105 0.000 0.842 185 V CB 1.732 33.494 31.823 -0.102 0.000 0.996 185 V HN 0.100 nan 8.190 nan 0.000 0.426 186 I N 4.773 125.323 120.570 -0.035 0.000 2.545 186 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 186 I C -0.731 175.362 176.117 -0.040 0.000 1.040 186 I CA -0.972 60.323 61.300 -0.008 0.000 1.068 186 I CB 2.383 40.379 38.000 -0.007 0.000 1.251 186 I HN 0.246 nan 8.210 nan 0.000 0.424 187 V N 6.808 126.715 119.914 -0.012 0.000 2.495 187 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 187 V C -0.185 175.895 176.094 -0.023 0.000 1.031 187 V CA -0.467 61.784 62.300 -0.082 0.000 0.871 187 V CB 2.184 33.905 31.823 -0.170 0.000 0.988 187 V HN 0.477 nan 8.190 nan 0.000 0.432 188 I N 3.784 124.351 120.570 -0.006 0.000 2.382 188 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 188 I C -0.679 175.492 176.117 0.090 0.000 1.007 188 I CA -0.337 61.023 61.300 0.099 0.000 1.142 188 I CB 1.641 39.746 38.000 0.176 0.000 1.289 188 I HN 0.523 nan 8.210 nan 0.000 0.453 189 D N 6.078 126.550 120.400 0.119 0.000 2.428 189 D HA 0.235 4.875 4.640 -0.000 0.000 0.221 189 D C -0.344 176.074 176.300 0.197 0.000 1.123 189 D CA 0.531 54.617 54.000 0.144 0.000 0.869 189 D CB 0.748 41.676 40.800 0.214 0.000 1.032 189 D HN 0.507 nan 8.370 nan 0.000 0.506 190 S N 3.048 118.832 115.700 0.141 0.000 2.862 190 S HA -0.184 4.286 4.470 -0.000 0.000 0.843 190 S C 0.064 174.755 174.600 0.151 0.000 0.808 190 S CA -0.541 57.728 58.200 0.114 0.000 1.515 190 S CB -0.815 62.420 63.200 0.058 0.000 1.082 190 S HN 0.476 nan 8.310 nan 0.000 0.447 191 L N 5.545 126.863 121.223 0.160 0.000 2.685 191 L HA 0.352 4.692 4.340 -0.000 0.000 0.233 191 L C 1.793 178.765 176.870 0.171 0.000 1.173 191 L CA 1.104 56.074 54.840 0.216 0.000 0.961 191 L CB -0.344 41.828 42.059 0.187 0.000 1.217 191 L HN 0.728 nan 8.230 nan 0.000 0.478 192 K N -0.188 120.271 120.400 0.098 0.000 1.969 192 K HA -0.235 4.085 4.320 -0.000 0.000 0.216 192 K C 1.598 178.233 176.600 0.058 0.000 1.048 192 K CA 2.060 58.374 56.287 0.046 0.000 0.948 192 K CB -0.028 32.458 32.500 -0.024 0.000 0.726 192 K HN 0.213 nan 8.250 nan 0.000 0.442 193 N N 0.686 119.388 118.700 0.004 0.000 2.348 193 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 193 N C 1.607 177.269 175.510 0.253 0.000 1.019 193 N CA 1.221 54.301 53.050 0.050 0.000 0.880 193 N CB -0.285 38.087 38.487 -0.190 0.000 0.965 193 N HN 0.380 nan 8.380 nan 0.000 0.437 194 V N -0.954 119.174 119.914 0.357 0.000 2.239 194 V HA -0.017 4.103 4.120 -0.000 0.000 0.242 194 V C 1.271 177.497 176.094 0.219 0.000 1.038 194 V CA 0.921 63.443 62.300 0.370 0.000 1.002 194 V CB -0.425 31.676 31.823 0.464 0.000 0.641 194 V HN 0.023 nan 8.190 nan 0.000 0.449 208 S N 4.957 120.625 115.700 -0.053 0.000 2.589 208 S HA 0.328 4.798 4.470 -0.000 0.000 0.265 208 S C 0.994 175.561 174.600 -0.054 0.000 1.342 208 S CA -0.228 57.910 58.200 -0.102 0.000 1.005 208 S CB 1.378 64.433 63.200 -0.241 0.000 0.909 208 S HN 0.732 nan 8.310 nan 0.000 0.555 209 R N 1.309 121.785 120.500 -0.039 0.000 2.092 209 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 209 R C 2.561 178.898 176.300 0.062 0.000 1.119 209 R CA 1.279 57.406 56.100 0.046 0.000 0.970 209 R CB -1.110 29.208 30.300 0.030 0.000 0.864 209 R HN 0.874 nan 8.270 nan 0.000 0.440 210 G N 0.777 109.537 108.800 -0.067 0.000 2.418 210 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.217 210 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.217 210 G C 1.548 176.452 174.900 0.007 0.000 1.158 210 G CA 0.816 45.907 45.100 -0.014 0.000 0.771 210 G HN 0.403 nan 8.290 nan 0.000 0.545 211 A N 0.391 123.008 122.820 -0.337 0.000 1.877 211 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 211 A C 2.198 179.871 177.584 0.148 0.000 1.186 211 A CA 1.651 53.669 52.037 -0.032 0.000 0.620 211 A CB -0.606 18.332 19.000 -0.105 0.000 0.822 211 A HN 0.394 nan 8.150 nan 0.000 0.443 212 F N 1.164 121.118 119.950 0.007 0.000 2.171 212 F HA -0.152 4.375 4.527 0.000 0.000 0.300 212 F C 1.720 177.554 175.800 0.057 0.000 1.090 212 F CA 1.887 59.908 58.000 0.035 0.000 1.293 212 F CB -0.221 38.786 39.000 0.012 0.000 1.013 212 F HN 0.232 nan 8.300 nan 0.000 0.486 213 D N 0.296 120.731 120.400 0.057 0.000 2.123 213 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 213 D C 2.255 178.524 176.300 -0.052 0.000 0.992 213 D CA 1.303 55.304 54.000 0.001 0.000 0.833 213 D CB -0.609 40.250 40.800 0.099 0.000 0.954 213 D HN 0.312 nan 8.370 nan 0.000 0.455 214 L N 0.458 121.706 121.223 0.040 0.000 2.017 214 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 214 L C 2.083 178.928 176.870 -0.041 0.000 1.073 214 L CA 1.283 56.139 54.840 0.026 0.000 0.745 214 L CB -0.464 41.684 42.059 0.148 0.000 0.894 214 L HN 0.042 nan 8.230 nan 0.000 0.432 215 L N -0.981 120.201 121.223 -0.068 0.000 2.079 215 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 215 L C 2.491 179.260 176.870 -0.169 0.000 1.081 215 L CA 1.779 56.557 54.840 -0.103 0.000 0.752 215 L CB -1.413 40.569 42.059 -0.129 0.000 0.896 215 L HN 0.342 nan 8.230 nan 0.000 0.433 216 S N -0.577 114.952 115.700 -0.284 0.000 2.436 216 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 216 S C 1.275 175.808 174.600 -0.112 0.000 1.014 216 S CA 0.877 58.931 58.200 -0.243 0.000 0.950 216 S CB 0.102 63.089 63.200 -0.356 0.000 0.784 216 S HN 0.484 nan 8.310 nan 0.000 0.504 217 D N 0.662 121.009 120.400 -0.088 0.000 2.431 217 D HA 0.210 4.850 4.640 -0.000 0.000 0.227 217 D C 1.715 177.992 176.300 -0.040 0.000 1.030 217 D CA 0.004 53.975 54.000 -0.047 0.000 0.897 217 D CB -0.311 40.460 40.800 -0.047 0.000 1.058 217 D HN 0.253 nan 8.370 nan 0.000 0.500 218 I N 1.720 122.256 120.570 -0.057 0.000 2.194 218 I HA -0.234 3.936 4.170 -0.000 0.000 0.246 218 I C 2.190 178.300 176.117 -0.011 0.000 1.093 218 I CA 1.765 63.033 61.300 -0.053 0.000 1.355 218 I CB -0.084 37.875 38.000 -0.068 0.000 1.046 218 I HN 0.014 nan 8.210 nan 0.000 0.413 219 G N -0.204 108.591 108.800 -0.008 0.000 2.446 219 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 219 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 219 G C 1.723 176.642 174.900 0.032 0.000 1.168 219 G CA 0.775 45.878 45.100 0.005 0.000 0.771 219 G HN 0.574 nan 8.290 nan 0.000 0.551 220 A N 0.506 123.353 122.820 0.045 0.000 1.898 220 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 220 A C 2.485 180.178 177.584 0.182 0.000 1.181 220 A CA 1.833 53.923 52.037 0.088 0.000 0.620 220 A CB -0.365 18.687 19.000 0.087 0.000 0.819 220 A HN 0.384 nan 8.150 nan 0.000 0.442 221 M N -0.399 119.309 119.600 0.180 0.000 2.080 221 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 221 M C 2.518 179.114 176.300 0.493 0.000 1.068 221 M CA 1.651 57.163 55.300 0.355 0.000 1.109 221 M CB -0.421 32.188 32.600 0.015 0.000 1.342 221 M HN 0.475 nan 8.290 nan 0.000 0.405 222 A N 0.212 123.171 122.820 0.232 0.000 1.873 222 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 222 A C 2.381 180.033 177.584 0.113 0.000 1.186 222 A CA 1.774 53.919 52.037 0.181 0.000 0.616 222 A CB -1.024 18.023 19.000 0.079 0.000 0.823 222 A HN 0.486 nan 8.150 nan 0.000 0.442 223 A N -0.438 122.408 122.820 0.045 0.000 1.940 223 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 223 A C 2.416 179.917 177.584 -0.139 0.000 1.176 223 A CA 2.154 54.139 52.037 -0.087 0.000 0.631 223 A CB -0.806 18.145 19.000 -0.082 0.000 0.814 223 A HN 0.456 nan 8.150 nan 0.000 0.446 224 S N -0.946 114.784 115.700 0.050 0.000 2.383 224 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 224 S C 2.058 176.715 174.600 0.095 0.000 1.026 224 S CA 1.472 59.733 58.200 0.102 0.000 0.981 224 S CB -0.225 63.056 63.200 0.137 0.000 0.818 224 S HN 0.638 nan 8.310 nan 0.000 0.472 225 R N 1.106 121.626 120.500 0.035 0.000 2.119 225 R HA 0.111 4.451 4.340 -0.000 0.000 0.222 225 R C 1.289 177.755 176.300 0.276 0.000 1.088 225 R CA 1.280 57.390 56.100 0.016 0.000 0.984 225 R CB -0.545 29.854 30.300 0.165 0.000 0.884 225 R HN 0.387 nan 8.270 nan 0.000 0.447 226 G N -1.150 107.733 108.800 0.139 0.000 2.132 226 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.228 226 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.228 226 G C 0.895 175.919 174.900 0.207 0.000 1.000 226 G CA 0.433 45.594 45.100 0.102 0.000 0.693 226 G HN 0.523 nan 8.290 nan 0.000 0.515 227 C N -2.085 117.325 119.300 0.184 0.000 2.518 227 C HA 0.647 5.107 4.460 -0.000 0.000 0.283 227 C C 1.465 176.433 174.990 -0.037 0.000 1.351 227 C CA -0.017 59.030 59.018 0.047 0.000 1.745 227 C CB -0.203 27.618 27.740 0.136 0.000 2.107 227 C HN 2.010 nan 8.230 nan 0.000 0.502 228 V N 0.980 120.890 119.914 -0.007 0.000 3.346 228 V HA -0.020 4.100 4.120 -0.000 0.000 0.477 228 V C -0.821 175.247 176.094 -0.044 0.000 0.682 228 V CA 0.547 62.828 62.300 -0.032 0.000 2.016 228 V CB -0.753 31.038 31.823 -0.053 0.000 2.468 228 V HN 0.565 nan 8.190 nan 0.000 0.500 229 V N 8.504 128.397 119.914 -0.035 0.000 2.384 229 V HA 0.552 4.671 4.120 -0.000 0.000 0.287 229 V C 0.286 176.346 176.094 -0.056 0.000 1.020 229 V CA -0.367 61.908 62.300 -0.042 0.000 0.850 229 V CB 1.938 33.743 31.823 -0.030 0.000 0.987 229 V HN 0.647 nan 8.190 nan 0.000 0.436 230 I N 4.813 125.331 120.570 -0.087 0.000 2.337 230 I HA 0.627 4.797 4.170 -0.000 0.000 0.285 230 I C 0.438 176.500 176.117 -0.091 0.000 1.041 230 I CA -0.212 61.019 61.300 -0.116 0.000 1.199 230 I CB 1.215 39.095 38.000 -0.201 0.000 1.370 230 I HN 0.645 nan 8.210 nan 0.000 0.470 231 A N 4.541 127.333 122.820 -0.046 0.000 2.303 231 A HA 0.571 4.891 4.320 -0.000 0.000 0.320 231 A C -0.049 177.536 177.584 0.002 0.000 1.192 231 A CA -0.446 51.592 52.037 0.002 0.000 0.821 231 A CB 1.337 20.367 19.000 0.051 0.000 1.188 231 A HN 0.568 nan 8.150 nan 0.000 0.492 232 S N 1.279 116.987 115.700 0.013 0.000 2.528 232 S HA 0.461 4.931 4.470 -0.000 0.000 0.277 232 S C -0.624 174.013 174.600 0.061 0.000 1.297 232 S CA -0.189 58.025 58.200 0.024 0.000 1.052 232 S CB 0.188 63.406 63.200 0.030 0.000 0.917 232 S HN 1.033 nan 8.310 nan 0.000 0.492 233 L N 5.806 127.068 121.223 0.065 0.000 2.485 233 L HA 0.538 4.878 4.340 -0.000 0.000 0.260 233 L C -0.961 175.953 176.870 0.074 0.000 0.998 233 L CA -0.294 54.590 54.840 0.073 0.000 0.883 233 L CB 1.076 43.179 42.059 0.074 0.000 1.196 233 L HN 0.626 nan 8.230 nan 0.000 0.443 234 N N 5.928 124.668 118.700 0.065 0.000 2.420 234 N HA 0.406 5.146 4.740 -0.000 0.000 0.249 234 N C -2.425 173.112 175.510 0.046 0.000 1.033 234 N CA -1.655 51.432 53.050 0.061 0.000 0.944 234 N CB 1.071 39.588 38.487 0.050 0.000 1.113 234 N HN 0.355 nan 8.380 nan 0.000 0.502 235 P HA -0.005 nan 4.420 nan 0.000 0.263 235 P C 0.524 177.839 177.300 0.024 0.000 1.247 235 P CA 0.057 63.178 63.100 0.036 0.000 0.876 235 P CB 0.676 32.396 31.700 0.034 0.000 0.928 236 T N 1.545 116.111 114.554 0.020 0.000 3.035 236 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 236 T C 0.896 175.601 174.700 0.009 0.000 1.109 236 T CA 0.654 62.759 62.100 0.009 0.000 1.119 236 T CB -0.142 68.728 68.868 0.002 0.000 0.900 236 T HN 0.365 nan 8.240 nan 0.000 0.503 237 S N 1.697 117.405 115.700 0.014 0.000 2.611 237 S HA 0.109 4.579 4.470 -0.000 0.000 0.252 237 S C 0.544 175.149 174.600 0.009 0.000 1.369 237 S CA -0.527 57.681 58.200 0.012 0.000 0.975 237 S CB -0.038 63.172 63.200 0.018 0.000 0.937 237 S HN 0.689 nan 8.310 nan 0.000 0.584 238 N N 0.588 119.292 118.700 0.007 0.000 2.174 238 N HA -0.073 4.667 4.740 -0.000 0.000 0.215 238 N C -0.458 175.054 175.510 0.004 0.000 1.322 238 N CA 0.164 53.217 53.050 0.004 0.000 0.880 238 N CB 0.097 38.586 38.487 0.003 0.000 1.090 238 N HN 0.550 nan 8.380 nan 0.000 0.436 239 D N -0.670 119.730 120.400 0.001 0.000 2.894 239 D HA 0.120 4.760 4.640 -0.000 0.000 0.273 239 D C -0.279 176.020 176.300 -0.002 0.000 1.328 239 D CA -0.031 53.969 54.000 -0.001 0.000 0.845 239 D CB 0.006 40.804 40.800 -0.003 0.000 1.072 239 D HN 0.360 nan 8.370 nan 0.000 0.484 240 D N -0.267 120.133 120.400 0.000 0.000 2.562 240 D HA 0.115 4.755 4.640 -0.000 0.000 0.271 240 D C 0.256 176.556 176.300 -0.000 0.000 1.198 240 D CA -0.064 53.936 54.000 -0.000 0.000 1.071 240 D CB 0.722 41.523 40.800 0.001 0.000 1.011 240 D HN -0.179 nan 8.370 nan 0.000 0.327 241 K N -0.360 120.041 120.400 0.002 0.000 2.564 241 K HA 0.273 4.593 4.320 -0.000 0.000 0.205 241 K C 0.733 177.338 176.600 0.007 0.000 1.053 241 K CA -0.088 56.201 56.287 0.003 0.000 1.072 241 K CB 0.499 33.001 32.500 0.002 0.000 0.822 241 K HN 0.139 nan 8.250 nan 0.000 0.497 242 I N 0.106 120.682 120.570 0.009 0.000 2.876 242 I HA -0.129 4.041 4.170 -0.000 0.000 0.264 242 I C 1.685 177.812 176.117 0.017 0.000 1.204 242 I CA 0.580 61.888 61.300 0.013 0.000 1.485 242 I CB -0.060 37.948 38.000 0.013 0.000 1.103 242 I HN 0.015 nan 8.210 nan 0.000 0.446 243 V N -1.508 118.414 119.914 0.014 0.000 2.759 243 V HA -0.135 3.985 4.120 -0.000 0.000 0.256 243 V C 2.263 178.367 176.094 0.017 0.000 1.080 243 V CA 1.572 63.882 62.300 0.016 0.000 1.101 243 V CB -0.748 31.081 31.823 0.010 0.000 0.698 243 V HN 0.324 nan 8.190 nan 0.000 0.477 244 E N 1.043 121.251 120.200 0.013 0.000 2.107 244 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 244 E C 1.768 178.378 176.600 0.018 0.000 0.982 244 E CA 1.291 57.699 56.400 0.013 0.000 0.809 244 E CB -0.417 29.288 29.700 0.009 0.000 0.756 244 E HN 0.571 nan 8.360 nan 0.000 0.459 245 L N -0.520 120.715 121.223 0.020 0.000 2.093 245 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 245 L C 2.406 179.296 176.870 0.032 0.000 1.085 245 L CA 0.857 55.713 54.840 0.026 0.000 0.755 245 L CB -0.738 41.337 42.059 0.026 0.000 0.904 245 L HN 0.040 nan 8.230 nan 0.000 0.435 246 V N -0.146 119.788 119.914 0.033 0.000 2.261 246 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 246 V C 2.604 178.721 176.094 0.038 0.000 1.047 246 V CA 2.007 64.331 62.300 0.040 0.000 1.015 246 V CB -0.618 31.229 31.823 0.040 0.000 0.642 246 V HN 0.481 nan 8.190 nan 0.000 0.446 247 K N -0.175 120.245 120.400 0.033 0.000 2.074 247 K HA -0.299 4.021 4.320 -0.000 0.000 0.209 247 K C 2.144 178.760 176.600 0.027 0.000 1.048 247 K CA 2.178 58.483 56.287 0.030 0.000 0.926 247 K CB -0.122 32.393 32.500 0.024 0.000 0.713 247 K HN 0.410 nan 8.250 nan 0.000 0.444 248 E N 0.172 120.387 120.200 0.026 0.000 2.038 248 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 248 E C 1.778 178.395 176.600 0.029 0.000 1.000 248 E CA 1.686 58.101 56.400 0.025 0.000 0.803 248 E CB -0.308 29.407 29.700 0.025 0.000 0.750 248 E HN 0.440 nan 8.360 nan 0.000 0.448 249 A N -0.173 122.669 122.820 0.037 0.000 1.940 249 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 249 A C 2.360 179.965 177.584 0.036 0.000 1.176 249 A CA 1.982 54.045 52.037 0.044 0.000 0.631 249 A CB -0.605 18.429 19.000 0.057 0.000 0.814 249 A HN 0.228 nan 8.150 nan 0.000 0.446 250 S N -0.640 115.080 115.700 0.034 0.000 2.355 250 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 250 S C 2.064 176.675 174.600 0.018 0.000 1.031 250 S CA 1.251 59.468 58.200 0.029 0.000 0.993 250 S CB -0.298 62.923 63.200 0.035 0.000 0.859 250 S HN 0.616 nan 8.310 nan 0.000 0.453 251 R N 1.004 121.514 120.500 0.016 0.000 2.103 251 R HA -0.099 4.241 4.340 -0.000 0.000 0.242 251 R C 2.718 179.020 176.300 0.004 0.000 1.142 251 R CA 1.572 57.676 56.100 0.007 0.000 0.960 251 R CB -0.602 29.702 30.300 0.006 0.000 0.858 251 R HN 0.369 nan 8.270 nan 0.000 0.439 252 S N 0.537 116.243 115.700 0.011 0.000 2.382 252 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 252 S C 1.029 175.630 174.600 0.002 0.000 1.027 252 S CA 1.628 59.834 58.200 0.010 0.000 0.991 252 S CB -0.092 63.120 63.200 0.021 0.000 0.823 252 S HN 0.370 nan 8.310 nan 0.000 0.469 253 N N 0.417 119.117 118.700 -0.001 0.000 2.214 253 N HA 0.307 5.047 4.740 -0.000 0.000 0.214 253 N C -0.975 174.529 175.510 -0.011 0.000 1.132 253 N CA -0.135 52.906 53.050 -0.014 0.000 0.856 253 N CB 1.030 39.500 38.487 -0.029 0.000 1.020 253 N HN 0.072 nan 8.380 nan 0.000 0.509 254 S N -1.068 114.627 115.700 -0.008 0.000 2.501 254 S HA 0.270 4.740 4.470 -0.000 0.000 0.301 254 S C 0.931 175.520 174.600 -0.020 0.000 1.096 254 S CA -0.678 57.516 58.200 -0.010 0.000 1.063 254 S CB 1.860 65.057 63.200 -0.004 0.000 1.042 254 S HN 0.100 nan 8.310 nan 0.000 0.494 255 T N 1.762 116.302 114.554 -0.024 0.000 2.896 255 T HA 0.091 4.441 4.350 -0.000 0.000 0.263 255 T C 0.503 175.176 174.700 -0.045 0.000 1.050 255 T CA 0.763 62.839 62.100 -0.039 0.000 1.140 255 T CB 0.092 68.937 68.868 -0.039 0.000 0.877 255 T HN 0.480 nan 8.240 nan 0.000 0.457 256 S N -0.055 115.630 115.700 -0.025 0.000 2.569 256 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 256 S C -1.323 173.270 174.600 -0.011 0.000 1.111 256 S CA -0.783 57.404 58.200 -0.021 0.000 0.887 256 S CB 2.186 65.393 63.200 0.012 0.000 1.095 256 S HN 0.187 nan 8.310 nan 0.000 0.476 257 L N 2.251 123.466 121.223 -0.014 0.000 2.362 257 L HA 0.736 5.076 4.340 -0.000 0.000 0.271 257 L C -1.545 175.329 176.870 0.006 0.000 1.002 257 L CA -0.752 54.088 54.840 0.001 0.000 0.818 257 L CB 1.876 43.937 42.059 0.003 0.000 1.298 257 L HN 0.436 nan 8.230 nan 0.000 0.420 258 V N 5.251 125.184 119.914 0.032 0.000 2.447 258 V HA 0.432 4.552 4.120 -0.000 0.000 0.292 258 V C -0.203 176.009 176.094 0.197 0.000 1.021 258 V CA -0.483 61.858 62.300 0.069 0.000 0.850 258 V CB 1.744 33.557 31.823 -0.017 0.000 1.005 258 V HN 0.569 nan 8.190 nan 0.000 0.426 259 I N 2.324 123.035 120.570 0.234 0.000 2.530 259 I HA 0.819 4.989 4.170 -0.000 0.000 0.297 259 I C 0.408 176.638 176.117 0.189 0.000 1.011 259 I CA -0.440 60.999 61.300 0.230 0.000 1.107 259 I CB 2.434 40.484 38.000 0.083 0.000 1.285 259 I HN 0.582 nan 8.210 nan 0.000 0.436 260 S N 3.531 119.185 115.700 -0.077 0.000 2.593 260 S HA 0.518 4.988 4.470 -0.000 0.000 0.269 260 S C 0.309 174.693 174.600 -0.359 0.000 1.334 260 S CA 0.010 57.798 58.200 -0.687 0.000 1.015 260 S CB 1.156 63.843 63.200 -0.855 0.000 0.912 260 S HN 0.922 nan 8.310 nan 0.000 0.541 261 T N -2.082 112.233 114.554 -0.398 0.000 2.807 261 T HA 0.479 4.829 4.350 -0.000 0.000 0.277 261 T C -0.015 174.566 174.700 -0.199 0.000 1.006 261 T CA -0.338 61.632 62.100 -0.217 0.000 1.006 261 T CB 0.754 69.531 68.868 -0.151 0.000 1.274 261 T HN 0.531 nan 8.240 nan 0.000 0.569 262 D N -0.273 120.052 120.400 -0.125 0.000 2.371 262 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 262 D C 0.446 176.692 176.300 -0.091 0.000 0.986 262 D CA 0.056 53.998 54.000 -0.097 0.000 0.899 262 D CB -0.433 40.330 40.800 -0.063 0.000 0.902 262 D HN 0.315 nan 8.370 nan 0.000 0.530 263 V N 1.744 121.595 119.914 -0.104 0.000 2.383 263 V HA 0.110 4.230 4.120 -0.000 0.000 0.275 263 V C -0.127 175.905 176.094 -0.105 0.000 1.036 263 V CA -0.997 61.257 62.300 -0.078 0.000 0.889 263 V CB 1.101 32.894 31.823 -0.050 0.000 0.985 263 V HN -0.038 nan 8.190 nan 0.000 0.459 264 D N 4.003 124.365 120.400 -0.064 0.000 2.583 264 D HA 0.285 4.925 4.640 -0.000 0.000 0.232 264 D C 1.338 177.619 176.300 -0.032 0.000 1.128 264 D CA 1.890 55.862 54.000 -0.046 0.000 0.859 264 D CB 0.663 41.468 40.800 0.010 0.000 1.169 264 D HN 0.976 nan 8.370 nan 0.000 0.481 265 G N 2.084 110.861 108.800 -0.038 0.000 2.189 265 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 265 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 265 G C 0.370 175.295 174.900 0.043 0.000 0.975 265 G CA 0.594 45.715 45.100 0.036 0.000 0.644 265 G HN 0.613 nan 8.290 nan 0.000 0.537 266 E N -0.592 119.534 120.200 -0.125 0.000 2.191 266 E HA 0.585 4.935 4.350 -0.000 0.000 0.278 266 E C -0.692 175.746 176.600 -0.270 0.000 0.972 266 E CA -1.118 55.247 56.400 -0.059 0.000 0.804 266 E CB 0.791 30.463 29.700 -0.047 0.000 1.110 266 E HN 0.273 nan 8.360 nan 0.000 0.394 267 W N 1.690 122.968 121.300 -0.036 0.000 3.033 267 W HA 0.341 5.001 4.660 -0.000 0.000 0.336 267 W C -0.565 175.911 176.519 -0.072 0.000 1.173 267 W CA -0.632 56.684 57.345 -0.048 0.000 1.185 267 W CB 1.596 31.024 29.460 -0.053 0.000 1.425 267 W HN 0.393 nan 8.180 nan 0.000 0.536 268 Q N 1.193 121.079 119.800 0.143 0.000 2.316 268 Q HA 0.642 4.982 4.340 -0.000 0.000 0.264 268 Q C -1.230 174.743 176.000 -0.044 0.000 0.987 268 Q CA -0.628 55.180 55.803 0.007 0.000 0.852 268 Q CB 1.969 30.702 28.738 -0.009 0.000 1.287 268 Q HN 0.371 nan 8.270 nan 0.000 0.448 269 V N 5.193 124.971 119.914 -0.226 0.000 2.370 269 V HA 0.385 4.505 4.120 -0.000 0.000 0.283 269 V C -0.799 175.163 176.094 -0.220 0.000 1.023 269 V CA -0.673 61.459 62.300 -0.280 0.000 0.857 269 V CB 1.133 32.585 31.823 -0.618 0.000 0.985 269 V HN 0.619 nan 8.190 nan 0.000 0.443 270 L N 4.804 125.960 121.223 -0.111 0.000 2.319 270 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 270 L C 0.236 177.057 176.870 -0.082 0.000 1.005 270 L CA 0.161 54.951 54.840 -0.083 0.000 0.828 270 L CB 1.998 44.026 42.059 -0.052 0.000 1.227 270 L HN 0.598 nan 8.230 nan 0.000 0.415 271 T N 2.399 116.889 114.554 -0.107 0.000 2.807 271 T HA 0.506 4.856 4.350 -0.000 0.000 0.279 271 T C -0.053 174.520 174.700 -0.211 0.000 0.993 271 T CA -0.764 61.246 62.100 -0.150 0.000 0.970 271 T CB 1.241 69.995 68.868 -0.191 0.000 0.950 271 T HN 0.349 nan 8.240 nan 0.000 0.441 272 R N 1.800 122.182 120.500 -0.197 0.000 2.216 272 R HA 0.306 4.646 4.340 -0.000 0.000 0.332 272 R C 1.433 177.522 176.300 -0.351 0.000 1.056 272 R CA -0.287 55.688 56.100 -0.207 0.000 0.901 272 R CB 0.478 30.701 30.300 -0.128 0.000 1.039 272 R HN 0.797 nan 8.270 nan 0.000 0.456 273 T N -0.905 113.367 114.554 -0.471 0.000 3.100 273 T HA 0.246 4.596 4.350 -0.000 0.000 0.253 273 T C 0.850 175.314 174.700 -0.393 0.000 1.118 273 T CA 0.214 61.850 62.100 -0.773 0.000 1.058 273 T CB 0.420 68.674 68.868 -1.024 0.000 0.953 273 T HN 0.708 nan 8.240 nan 0.000 0.515 274 G N 0.591 109.259 108.800 -0.219 0.000 2.350 274 G HA2 0.242 4.202 3.960 -0.000 0.000 0.304 274 G HA3 0.242 4.202 3.960 -0.000 0.000 0.304 274 G C -1.557 173.304 174.900 -0.065 0.000 1.421 274 G CA -0.958 44.073 45.100 -0.115 0.000 0.934 274 G HN 0.323 nan 8.290 nan 0.000 0.632 275 E N 0.096 120.275 120.200 -0.035 0.000 2.606 275 E HA 0.343 4.693 4.350 -0.000 0.000 0.248 275 E C 1.523 178.130 176.600 0.013 0.000 1.005 275 E CA 1.394 57.792 56.400 -0.004 0.000 0.946 275 E CB -0.322 29.385 29.700 0.011 0.000 0.928 275 E HN 2.264 nan 8.360 nan 0.000 0.494 276 G N 3.936 112.750 108.800 0.024 0.000 2.175 276 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 276 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 276 G C 0.285 175.206 174.900 0.036 0.000 0.979 276 G CA 0.634 45.760 45.100 0.044 0.000 0.663 276 G HN 0.473 nan 8.290 nan 0.000 0.533 277 L N -0.663 120.569 121.223 0.014 0.000 2.469 277 L HA 0.456 4.796 4.340 -0.000 0.000 0.253 277 L C 1.213 178.085 176.870 0.003 0.000 1.143 277 L CA -0.926 53.933 54.840 0.031 0.000 0.804 277 L CB 0.456 42.532 42.059 0.028 0.000 1.214 277 L HN 0.155 nan 8.230 nan 0.000 0.476 278 Q N 0.541 120.357 119.800 0.027 0.000 2.337 278 Q HA 0.112 4.452 4.340 -0.000 0.000 0.270 278 Q C -0.741 175.221 176.000 -0.063 0.000 1.002 278 Q CA 0.133 55.939 55.803 0.005 0.000 0.888 278 Q CB 0.725 29.493 28.738 0.050 0.000 1.222 278 Q HN 0.337 nan 8.270 nan 0.000 0.400 279 R N 2.858 123.324 120.500 -0.057 0.000 2.308 279 R HA 0.374 4.714 4.340 -0.000 0.000 0.305 279 R C -0.509 175.747 176.300 -0.073 0.000 1.053 279 R CA -0.278 55.769 56.100 -0.088 0.000 0.957 279 R CB 0.601 30.864 30.300 -0.061 0.000 1.022 279 R HN 0.482 nan 8.270 nan 0.000 0.461 280 L N 0.878 122.038 121.223 -0.106 0.000 2.334 280 L HA 0.570 4.910 4.340 -0.000 0.000 0.270 280 L C 0.341 177.189 176.870 -0.037 0.000 1.018 280 L CA -0.727 54.081 54.840 -0.054 0.000 0.811 280 L CB 2.082 44.107 42.059 -0.056 0.000 1.271 280 L HN 0.544 nan 8.230 nan 0.000 0.443 281 T N 0.484 115.039 114.554 0.002 0.000 2.933 281 T HA 0.551 4.901 4.350 -0.000 0.000 0.305 281 T C -1.321 173.399 174.700 0.034 0.000 1.092 281 T CA -0.488 61.600 62.100 -0.020 0.000 1.008 281 T CB 0.890 69.743 68.868 -0.025 0.000 1.102 281 T HN 0.855 nan 8.240 nan 0.000 0.469 282 H N 0.573 119.558 119.070 -0.141 0.000 2.990 282 H HA 0.641 5.197 4.556 -0.000 0.000 0.336 282 H C -1.527 173.733 175.328 -0.113 0.000 1.306 282 H CA -0.654 55.279 56.048 -0.193 0.000 1.118 282 H CB 1.566 30.979 29.762 -0.583 0.000 1.856 282 H HN 0.574 nan 8.280 nan 0.000 0.538 283 T N 1.176 115.748 114.554 0.029 0.000 2.888 283 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 283 T C -1.079 173.696 174.700 0.125 0.000 1.017 283 T CA -0.625 61.494 62.100 0.031 0.000 1.022 283 T CB 0.781 69.688 68.868 0.065 0.000 1.013 283 T HN 0.311 nan 8.240 nan 0.000 0.465 284 L N 4.387 125.689 121.223 0.131 0.000 2.341 284 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 284 L C -0.516 176.460 176.870 0.177 0.000 1.005 284 L CA -0.466 54.485 54.840 0.185 0.000 0.818 284 L CB 1.930 44.091 42.059 0.171 0.000 1.259 284 L HN 0.569 nan 8.230 nan 0.000 0.418 285 Q N 2.250 122.132 119.800 0.137 0.000 2.282 285 Q HA 0.750 5.090 4.340 -0.000 0.000 0.260 285 Q C -0.150 175.758 176.000 -0.153 0.000 0.964 285 Q CA -0.416 55.434 55.803 0.080 0.000 0.880 285 Q CB 2.127 30.975 28.738 0.184 0.000 1.286 285 Q HN 0.749 nan 8.270 nan 0.000 0.445 286 T N -1.990 112.440 114.554 -0.207 0.000 2.865 286 T HA 0.876 5.226 4.350 -0.000 0.000 0.294 286 T C -0.512 173.967 174.700 -0.368 0.000 1.119 286 T CA -0.740 61.111 62.100 -0.416 0.000 1.007 286 T CB 1.785 70.544 68.868 -0.182 0.000 1.225 286 T HN 0.579 nan 8.240 nan 0.000 0.515 287 S N -0.135 115.359 115.700 -0.342 0.000 2.547 287 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 287 S C -1.810 172.706 174.600 -0.140 0.000 1.150 287 S CA -1.030 57.105 58.200 -0.109 0.000 0.850 287 S CB 0.646 63.942 63.200 0.159 0.000 1.118 287 S HN 0.726 nan 8.310 nan 0.000 0.461 288 Y N 0.800 121.139 120.300 0.066 0.000 2.301 288 Y HA 0.691 5.241 4.550 -0.000 0.000 0.325 288 Y C 1.275 177.204 175.900 0.048 0.000 1.203 288 Y CA 0.762 58.895 58.100 0.054 0.000 1.255 288 Y CB 1.407 39.897 38.460 0.050 0.000 1.232 288 Y HN 1.114 nan 8.280 nan 0.000 0.501 289 G N 0.482 109.413 108.800 0.218 0.000 3.122 289 G HA2 0.275 4.234 3.960 -0.000 0.000 0.180 289 G HA3 0.275 4.234 3.960 -0.000 0.000 0.180 289 G C -1.086 173.855 174.900 0.068 0.000 1.279 289 G CA -0.782 44.386 45.100 0.114 0.000 0.987 289 G HN 0.543 nan 8.290 nan 0.000 0.589 290 E N -0.173 120.013 120.200 -0.024 0.000 2.383 290 E HA 0.153 4.503 4.350 -0.000 0.000 0.264 290 E C -0.195 176.336 176.600 -0.114 0.000 1.050 290 E CA -0.301 55.985 56.400 -0.189 0.000 0.896 290 E CB 0.109 29.593 29.700 -0.359 0.000 0.982 290 E HN 0.553 nan 8.360 nan 0.000 0.424 291 H N 2.034 121.124 119.070 0.033 0.000 2.820 291 H HA -0.169 4.387 4.556 -0.000 0.000 0.295 291 H C 0.232 175.585 175.328 0.042 0.000 1.187 291 H CA 0.849 56.911 56.048 0.023 0.000 1.144 291 H CB -2.152 27.621 29.762 0.018 0.000 1.354 291 H HN 0.582 nan 8.280 nan 0.000 0.395 292 S N -2.933 112.850 115.700 0.139 0.000 3.476 292 S HA -0.184 4.286 4.470 -0.000 0.000 0.309 292 S C 0.799 175.594 174.600 0.324 0.000 1.222 292 S CA 0.691 59.004 58.200 0.188 0.000 0.922 292 S CB -1.309 61.932 63.200 0.069 0.000 1.023 292 S HN 0.393 nan 8.310 nan 0.000 0.591 293 V N 1.801 121.853 119.914 0.229 0.000 2.479 293 V HA 0.264 4.383 4.120 -0.000 0.000 0.281 293 V C 0.370 176.551 176.094 0.145 0.000 1.031 293 V CA -0.054 62.342 62.300 0.159 0.000 1.038 293 V CB 1.062 32.951 31.823 0.110 0.000 0.981 293 V HN 0.431 nan 8.190 nan 0.000 0.478 294 L N 5.933 127.184 121.223 0.046 0.000 2.334 294 L HA 0.574 4.914 4.340 -0.000 0.000 0.277 294 L C 0.293 177.101 176.870 -0.103 0.000 1.075 294 L CA 0.742 55.497 54.840 -0.142 0.000 0.804 294 L CB 1.814 43.699 42.059 -0.291 0.000 1.174 294 L HN 0.701 nan 8.230 nan 0.000 0.438 295 T N 5.812 120.299 114.554 -0.112 0.000 2.807 295 T HA 0.540 4.890 4.350 -0.000 0.000 0.279 295 T C -0.200 174.429 174.700 -0.119 0.000 0.993 295 T CA -0.208 61.867 62.100 -0.043 0.000 0.970 295 T CB 0.857 69.765 68.868 0.067 0.000 0.950 295 T HN 0.379 nan 8.240 nan 0.000 0.441 296 I N 4.399 124.952 120.570 -0.027 0.000 2.312 296 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 296 I C 0.349 176.557 176.117 0.151 0.000 1.031 296 I CA -0.855 60.447 61.300 0.004 0.000 1.293 296 I CB 0.463 38.548 38.000 0.141 0.000 1.403 296 I HN 0.531 nan 8.210 nan 0.000 0.484 297 H N 5.109 124.250 119.070 0.118 0.000 2.815 297 H HA 0.159 4.715 4.556 -0.000 0.000 0.350 297 H C 0.590 175.944 175.328 0.043 0.000 1.080 297 H CA -0.047 56.047 56.048 0.077 0.000 1.433 297 H CB 0.800 30.597 29.762 0.059 0.000 1.432 297 H HN 0.584 nan 8.280 nan 0.000 0.592 298 T N 0.880 115.490 114.554 0.094 0.000 3.422 298 T HA 0.057 4.407 4.350 -0.000 0.000 0.192 298 T C 1.044 175.718 174.700 -0.043 0.000 0.857 298 T CA 0.129 62.177 62.100 -0.087 0.000 1.400 298 T CB 0.269 68.974 68.868 -0.273 0.000 1.864 298 T HN 0.482 nan 8.240 nan 0.000 0.415 299 S N 0.000 115.661 115.700 -0.064 0.000 2.498 299 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 299 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 299 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517