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 3nri_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMMDMNFKY CHKIMKKHSK SFSYAFDLLP EDQRKAVWAI YAVCRKIDDS DATA SEQUENCE IXXXXXIQFL NQIKEDIQSI EKYPYEYHHF QSDRRIMMAL QHVAQHKNIA DATA SEQUENCE FQSFYNLIDT VYKDQHFTMF ETDAELFGYC YGVAGTVGEV LTPILSDHET DATA SEQUENCE HQTYDVARRL GESLQLINIL RDVGEDFENE RIYFSKQRLK QYEVDIAEVY DATA SEQUENCE QNGVNNHYID LWEYYAAIAE KDFRDVMDQI KVFSIEAQPI IELAARIYIE DATA SEQUENCE ILDEVRQANY TLHERVFVEK RKKAKLFHEI NSKY 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 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 T N -0.534 114.055 114.554 0.058 0.000 2.895 2 T HA 0.259 4.605 4.350 -0.006 0.000 0.386 2 T C 1.103 175.847 174.700 0.074 0.000 1.112 2 T CA 0.042 62.180 62.100 0.062 0.000 1.070 2 T CB 0.844 69.751 68.868 0.064 0.000 1.319 2 T HN 0.723 nan 8.240 nan 0.000 0.519 3 M N -0.855 118.793 119.600 0.079 0.000 2.412 3 M HA 0.097 4.574 4.480 -0.006 0.000 0.263 3 M C 2.485 178.848 176.300 0.105 0.000 1.122 3 M CA 0.421 55.771 55.300 0.082 0.000 1.179 3 M CB -0.242 32.404 32.600 0.076 0.000 1.335 3 M HN 0.439 nan 8.290 nan 0.000 0.465 4 M N 1.205 120.877 119.600 0.120 0.000 2.147 4 M HA -0.306 4.170 4.480 -0.006 0.000 0.253 4 M C 1.484 177.981 176.300 0.330 0.000 1.075 4 M CA 2.092 57.500 55.300 0.180 0.000 1.085 4 M CB -1.407 31.261 32.600 0.113 0.000 1.305 4 M HN 0.185 nan 8.290 nan 0.000 0.409 5 D N -0.550 119.996 120.400 0.242 0.000 2.116 5 D HA -0.200 4.437 4.640 -0.006 0.000 0.193 5 D C 2.105 178.569 176.300 0.273 0.000 0.998 5 D CA 1.458 55.615 54.000 0.261 0.000 0.836 5 D CB -0.302 40.586 40.800 0.145 0.000 0.951 5 D HN 0.431 nan 8.370 nan 0.000 0.449 6 M N 0.307 120.013 119.600 0.177 0.000 2.117 6 M HA -0.150 4.326 4.480 -0.006 0.000 0.262 6 M C 1.809 178.198 176.300 0.148 0.000 1.065 6 M CA 0.958 56.340 55.300 0.136 0.000 1.114 6 M CB -0.303 32.344 32.600 0.078 0.000 1.361 6 M HN -0.023 nan 8.290 nan 0.000 0.408 7 N N 0.665 119.432 118.700 0.112 0.000 2.036 7 N HA -0.161 4.575 4.740 -0.006 0.000 0.195 7 N C 1.536 177.090 175.510 0.073 0.000 1.037 7 N CA 1.653 54.726 53.050 0.039 0.000 0.855 7 N CB -0.762 37.663 38.487 -0.103 0.000 1.033 7 N HN 0.258 nan 8.380 nan 0.000 0.423 8 F N 1.544 121.613 119.950 0.199 0.000 2.161 8 F HA -0.082 4.441 4.527 -0.007 0.000 0.300 8 F C 2.386 178.382 175.800 0.326 0.000 1.089 8 F CA 1.084 59.278 58.000 0.324 0.000 1.282 8 F CB -0.197 39.014 39.000 0.352 0.000 1.010 8 F HN 0.042 nan 8.300 nan 0.000 0.485 9 K N -0.818 119.811 120.400 0.382 0.000 2.217 9 K HA -0.215 4.101 4.320 -0.006 0.000 0.202 9 K C 2.133 178.787 176.600 0.089 0.000 1.051 9 K CA 1.012 57.406 56.287 0.177 0.000 0.952 9 K CB -0.381 32.211 32.500 0.153 0.000 0.736 9 K HN 0.324 nan 8.250 nan 0.000 0.453 10 Y N 1.180 121.491 120.300 0.018 0.000 2.133 10 Y HA -0.275 4.272 4.550 -0.005 0.000 0.287 10 Y C 2.325 178.220 175.900 -0.008 0.000 1.134 10 Y CA 1.487 59.579 58.100 -0.014 0.000 1.133 10 Y CB -0.712 37.745 38.460 -0.006 0.000 0.987 10 Y HN 0.099 nan 8.280 nan 0.000 0.502 11 C N 0.349 119.645 119.300 -0.007 0.000 2.363 11 C HA -0.332 4.124 4.460 -0.006 0.000 0.274 11 C C 2.736 177.670 174.990 -0.093 0.000 1.183 11 C CA 2.028 61.024 59.018 -0.037 0.000 1.771 11 C CB -1.876 25.960 27.740 0.161 0.000 2.059 11 C HN 0.756 nan 8.230 nan 0.000 0.455 12 H N 0.886 119.731 119.070 -0.374 0.000 2.290 12 H HA -0.196 4.356 4.556 -0.007 0.000 0.298 12 H C 2.485 177.494 175.328 -0.530 0.000 1.087 12 H CA 1.859 57.365 56.048 -0.902 0.000 1.291 12 H CB -0.271 28.524 29.762 -1.611 0.000 1.369 12 H HN 0.430 nan 8.280 nan 0.000 0.492 13 K N 0.807 120.961 120.400 -0.411 0.000 2.059 13 K HA -0.197 4.119 4.320 -0.006 0.000 0.212 13 K C 2.259 178.711 176.600 -0.247 0.000 1.050 13 K CA 2.056 58.128 56.287 -0.358 0.000 0.927 13 K CB -0.260 32.101 32.500 -0.232 0.000 0.714 13 K HN 0.403 nan 8.250 nan 0.000 0.447 14 I N 0.843 121.275 120.570 -0.229 0.000 2.179 14 I HA -0.314 3.853 4.170 -0.006 0.000 0.242 14 I C 2.786 178.973 176.117 0.116 0.000 1.088 14 I CA 1.429 62.702 61.300 -0.044 0.000 1.357 14 I CB -0.179 37.748 38.000 -0.121 0.000 1.051 14 I HN 0.351 nan 8.210 nan 0.000 0.409 15 M N 0.662 120.239 119.600 -0.038 0.000 2.132 15 M HA -0.254 4.222 4.480 -0.006 0.000 0.263 15 M C 2.345 178.529 176.300 -0.194 0.000 1.065 15 M CA 1.835 56.962 55.300 -0.289 0.000 1.122 15 M CB -0.108 32.225 32.600 -0.445 0.000 1.365 15 M HN 0.022 nan 8.290 nan 0.000 0.411 16 K N 0.093 120.408 120.400 -0.142 0.000 2.148 16 K HA -0.214 4.102 4.320 -0.006 0.000 0.204 16 K C 1.971 178.490 176.600 -0.135 0.000 1.050 16 K CA 1.434 57.647 56.287 -0.124 0.000 0.942 16 K CB 0.024 32.405 32.500 -0.198 0.000 0.724 16 K HN 0.131 nan 8.250 nan 0.000 0.446 17 K N -0.022 120.277 120.400 -0.168 0.000 2.032 17 K HA -0.163 4.153 4.320 -0.006 0.000 0.209 17 K C 1.744 178.159 176.600 -0.307 0.000 1.048 17 K CA 1.775 57.895 56.287 -0.278 0.000 0.927 17 K CB -0.007 32.261 32.500 -0.387 0.000 0.712 17 K HN 0.344 nan 8.250 nan 0.000 0.441 18 H N -2.334 116.744 119.070 0.012 0.000 2.639 18 H HA 0.203 4.756 4.556 -0.005 0.000 0.267 18 H C 0.078 175.464 175.328 0.096 0.000 0.958 18 H CA 0.475 56.575 56.048 0.087 0.000 1.221 18 H CB 0.940 30.817 29.762 0.192 0.000 1.446 18 H HN 0.037 nan 8.280 nan 0.000 0.512 19 S N 1.299 117.068 115.700 0.116 0.000 2.279 19 S HA 0.165 4.631 4.470 -0.006 0.000 0.176 19 S C 0.887 175.452 174.600 -0.058 0.000 1.554 19 S CA -0.684 57.526 58.200 0.018 0.000 1.242 19 S CB 0.305 63.563 63.200 0.095 0.000 1.163 19 S HN 0.021 nan 8.310 nan 0.000 0.449 20 K N 1.367 121.735 120.400 -0.053 0.000 2.218 20 K HA -0.046 4.271 4.320 -0.006 0.000 0.205 20 K C 1.752 178.352 176.600 -0.001 0.000 1.046 20 K CA 1.292 57.565 56.287 -0.024 0.000 0.933 20 K CB -0.362 32.118 32.500 -0.032 0.000 0.728 20 K HN 0.530 nan 8.250 nan 0.000 0.454 21 S N 0.539 116.179 115.700 -0.101 0.000 2.362 21 S HA -0.002 4.464 4.470 -0.006 0.000 0.221 21 S C 1.780 176.403 174.600 0.038 0.000 1.032 21 S CA 0.772 58.916 58.200 -0.092 0.000 0.973 21 S CB -0.218 62.879 63.200 -0.173 0.000 0.849 21 S HN 0.145 nan 8.310 nan 0.000 0.465 22 F N 2.829 122.873 119.950 0.157 0.000 2.163 22 F HA -0.012 4.514 4.527 -0.002 0.000 0.297 22 F C 2.804 178.714 175.800 0.183 0.000 1.094 22 F CA 0.475 58.578 58.000 0.171 0.000 1.290 22 F CB -1.609 37.561 39.000 0.284 0.000 1.017 22 F HN 0.175 nan 8.300 nan 0.000 0.483 23 S N 0.046 115.901 115.700 0.257 0.000 2.369 23 S HA -0.374 4.092 4.470 -0.006 0.000 0.225 23 S C 1.986 176.680 174.600 0.156 0.000 1.043 23 S CA 1.582 59.893 58.200 0.184 0.000 1.074 23 S CB -1.725 61.534 63.200 0.099 0.000 0.962 23 S HN 0.439 nan 8.310 nan 0.000 0.433 24 Y N 2.871 123.183 120.300 0.020 0.000 2.062 24 Y HA -0.287 4.262 4.550 -0.001 0.000 0.276 24 Y C 2.721 178.572 175.900 -0.082 0.000 1.189 24 Y CA 1.788 59.866 58.100 -0.037 0.000 1.130 24 Y CB -0.946 37.484 38.460 -0.051 0.000 0.959 24 Y HN 0.340 nan 8.280 nan 0.000 0.499 25 A N -0.558 122.331 122.820 0.115 0.000 1.841 25 A HA -0.136 4.181 4.320 -0.006 0.000 0.214 25 A C 1.925 179.393 177.584 -0.193 0.000 1.195 25 A CA 1.691 53.659 52.037 -0.115 0.000 0.611 25 A CB -1.333 17.464 19.000 -0.340 0.000 0.835 25 A HN 0.475 nan 8.150 nan 0.000 0.443 26 F N 0.712 120.703 119.950 0.068 0.000 2.558 26 F HA -0.003 4.522 4.527 -0.004 0.000 0.298 26 F C 1.380 177.179 175.800 -0.002 0.000 1.119 26 F CA 0.677 58.686 58.000 0.016 0.000 1.451 26 F CB -0.273 38.749 39.000 0.037 0.000 1.091 26 F HN 0.201 nan 8.300 nan 0.000 0.563 27 D N 0.014 120.507 120.400 0.155 0.000 2.378 27 D HA -0.065 4.571 4.640 -0.006 0.000 0.222 27 D C 1.849 178.135 176.300 -0.025 0.000 0.980 27 D CA 0.824 54.876 54.000 0.088 0.000 0.907 27 D CB -0.172 40.656 40.800 0.047 0.000 0.899 27 D HN 0.278 nan 8.370 nan 0.000 0.527 28 L N 0.020 121.202 121.223 -0.069 0.000 2.612 28 L HA 0.136 4.472 4.340 -0.006 0.000 0.230 28 L C 0.756 177.598 176.870 -0.046 0.000 1.140 28 L CA -0.007 54.775 54.840 -0.097 0.000 0.896 28 L CB 0.078 42.046 42.059 -0.151 0.000 1.065 28 L HN -0.120 nan 8.230 nan 0.000 0.447 29 L N -0.138 121.065 121.223 -0.033 0.000 2.439 29 L HA 0.303 4.640 4.340 -0.006 0.000 0.261 29 L C -1.776 175.040 176.870 -0.090 0.000 1.153 29 L CA -2.079 52.731 54.840 -0.051 0.000 0.808 29 L CB 0.098 42.126 42.059 -0.051 0.000 1.126 29 L HN -0.174 nan 8.230 nan 0.000 0.460 30 P HA -0.120 nan 4.420 nan 0.000 0.268 30 P C 0.289 177.485 177.300 -0.174 0.000 1.189 30 P CA 0.289 63.322 63.100 -0.111 0.000 0.771 30 P CB 0.520 32.159 31.700 -0.101 0.000 0.822 31 E N 1.862 121.956 120.200 -0.177 0.000 2.085 31 E HA -0.258 4.088 4.350 -0.006 0.000 0.194 31 E C 1.134 177.534 176.600 -0.334 0.000 0.994 31 E CA 1.886 58.135 56.400 -0.252 0.000 0.801 31 E CB -0.344 29.244 29.700 -0.187 0.000 0.743 31 E HN 0.403 nan 8.360 nan 0.000 0.453 32 D N -0.167 120.085 120.400 -0.247 0.000 2.117 32 D HA -0.166 4.471 4.640 -0.006 0.000 0.197 32 D C 2.014 178.161 176.300 -0.255 0.000 0.987 32 D CA 1.211 55.069 54.000 -0.236 0.000 0.829 32 D CB -0.115 40.589 40.800 -0.161 0.000 0.961 32 D HN 0.350 nan 8.370 nan 0.000 0.460 33 Q N 0.085 119.744 119.800 -0.235 0.000 2.187 33 Q HA -0.074 4.263 4.340 -0.006 0.000 0.199 33 Q C 2.232 178.040 176.000 -0.320 0.000 0.957 33 Q CA 0.759 56.429 55.803 -0.221 0.000 0.857 33 Q CB 0.100 28.741 28.738 -0.161 0.000 0.929 33 Q HN 0.273 nan 8.270 nan 0.000 0.453 34 R N 0.356 120.595 120.500 -0.435 0.000 2.119 34 R HA -0.017 4.320 4.340 -0.006 0.000 0.222 34 R C 1.603 177.120 176.300 -1.305 0.000 1.088 34 R CA 1.087 56.787 56.100 -0.666 0.000 0.984 34 R CB -0.054 29.912 30.300 -0.556 0.000 0.884 34 R HN -0.008 nan 8.270 nan 0.000 0.447 35 K N 1.066 120.791 120.400 -1.124 0.000 2.001 35 K HA -0.021 4.296 4.320 -0.006 0.000 0.208 35 K C 2.378 178.865 176.600 -0.189 0.000 1.048 35 K CA 1.488 57.233 56.287 -0.903 0.000 0.932 35 K CB -0.283 31.678 32.500 -0.898 0.000 0.715 35 K HN 0.270 nan 8.250 nan 0.000 0.437 36 A N 1.238 123.964 122.820 -0.157 0.000 1.892 36 A HA -0.171 4.145 4.320 -0.006 0.000 0.218 36 A C 2.422 179.998 177.584 -0.014 0.000 1.188 36 A CA 1.778 53.823 52.037 0.013 0.000 0.631 36 A CB -0.916 18.054 19.000 -0.050 0.000 0.822 36 A HN 0.094 nan 8.150 nan 0.000 0.447 37 V N -1.508 118.314 119.914 -0.154 0.000 2.407 37 V HA -0.275 3.842 4.120 -0.006 0.000 0.248 37 V C 2.418 178.580 176.094 0.115 0.000 1.055 37 V CA 1.743 63.961 62.300 -0.137 0.000 1.049 37 V CB -1.002 30.625 31.823 -0.327 0.000 0.662 37 V HN 0.763 nan 8.190 nan 0.000 0.455 38 W N 0.326 121.644 121.300 0.030 0.000 2.333 38 W HA -0.178 4.479 4.660 -0.006 0.000 0.316 38 W C 2.779 179.365 176.519 0.112 0.000 1.215 38 W CA 1.464 58.861 57.345 0.087 0.000 1.278 38 W CB -1.716 27.825 29.460 0.135 0.000 1.154 38 W HN 0.293 nan 8.180 nan 0.000 0.486 39 A N 0.058 123.086 122.820 0.346 0.000 1.908 39 A HA -0.191 4.126 4.320 -0.006 0.000 0.218 39 A C 2.095 179.744 177.584 0.109 0.000 1.181 39 A CA 2.211 54.337 52.037 0.149 0.000 0.627 39 A CB -0.993 18.065 19.000 0.097 0.000 0.818 39 A HN 0.247 nan 8.150 nan 0.000 0.445 40 I N -2.539 118.110 120.570 0.130 0.000 2.233 40 I HA -0.195 3.971 4.170 -0.006 0.000 0.243 40 I C 2.375 178.560 176.117 0.114 0.000 1.093 40 I CA 1.387 62.766 61.300 0.132 0.000 1.380 40 I CB -0.362 37.670 38.000 0.052 0.000 1.067 40 I HN 0.500 nan 8.210 nan 0.000 0.413 41 Y N 1.600 121.912 120.300 0.019 0.000 2.114 41 Y HA -0.383 4.164 4.550 -0.006 0.000 0.282 41 Y C 2.477 178.382 175.900 0.009 0.000 1.165 41 Y CA 1.731 59.841 58.100 0.017 0.000 1.148 41 Y CB -0.479 38.021 38.460 0.067 0.000 0.972 41 Y HN 0.160 nan 8.280 nan 0.000 0.504 42 A N -0.618 122.338 122.820 0.226 0.000 1.858 42 A HA -0.191 4.126 4.320 -0.006 0.000 0.216 42 A C 2.379 179.923 177.584 -0.067 0.000 1.190 42 A CA 2.233 54.324 52.037 0.089 0.000 0.617 42 A CB -1.444 17.586 19.000 0.051 0.000 0.827 42 A HN 0.337 nan 8.150 nan 0.000 0.443 43 V N -0.443 119.416 119.914 -0.091 0.000 2.278 43 V HA -0.413 3.703 4.120 -0.006 0.000 0.251 43 V C 2.719 178.697 176.094 -0.193 0.000 1.062 43 V CA 2.366 64.546 62.300 -0.201 0.000 1.038 43 V CB -1.250 30.384 31.823 -0.316 0.000 0.646 43 V HN 0.741 nan 8.190 nan 0.000 0.447 44 C N -0.597 118.625 119.300 -0.131 0.000 2.453 44 C HA -0.100 4.356 4.460 -0.006 0.000 0.277 44 C C 2.902 177.735 174.990 -0.263 0.000 1.262 44 C CA 1.061 59.982 59.018 -0.163 0.000 1.718 44 C CB -1.044 26.587 27.740 -0.181 0.000 2.031 44 C HN 0.614 nan 8.230 nan 0.000 0.480 45 R N 1.776 122.051 120.500 -0.375 0.000 2.119 45 R HA -0.183 4.153 4.340 -0.006 0.000 0.246 45 R C 1.924 178.088 176.300 -0.226 0.000 1.146 45 R CA 1.901 57.795 56.100 -0.343 0.000 0.962 45 R CB -0.452 29.668 30.300 -0.300 0.000 0.863 45 R HN 0.273 nan 8.270 nan 0.000 0.442 46 K N 0.071 120.361 120.400 -0.184 0.000 2.148 46 K HA 0.058 4.375 4.320 -0.006 0.000 0.204 46 K C 1.859 178.355 176.600 -0.172 0.000 1.050 46 K CA 1.462 57.666 56.287 -0.138 0.000 0.942 46 K CB -0.154 32.253 32.500 -0.156 0.000 0.724 46 K HN 0.327 nan 8.250 nan 0.000 0.446 47 I N 0.158 120.605 120.570 -0.206 0.000 2.333 47 I HA -0.207 3.959 4.170 -0.006 0.000 0.246 47 I C 2.050 178.082 176.117 -0.142 0.000 1.106 47 I CA 1.031 62.211 61.300 -0.201 0.000 1.411 47 I CB -0.254 37.629 38.000 -0.195 0.000 1.082 47 I HN 0.194 nan 8.210 nan 0.000 0.420 48 D N 1.193 121.511 120.400 -0.137 0.000 2.123 48 D HA -0.207 4.429 4.640 -0.006 0.000 0.196 48 D C 1.315 177.578 176.300 -0.062 0.000 0.992 48 D CA 1.483 55.423 54.000 -0.100 0.000 0.833 48 D CB 0.052 40.779 40.800 -0.122 0.000 0.954 48 D HN 0.277 nan 8.370 nan 0.000 0.455 49 D N -0.734 119.626 120.400 -0.067 0.000 2.348 49 D HA -0.063 4.573 4.640 -0.006 0.000 0.211 49 D C 2.017 178.336 176.300 0.032 0.000 0.998 49 D CA 0.293 54.280 54.000 -0.022 0.000 0.873 49 D CB -0.101 40.674 40.800 -0.043 0.000 0.925 49 D HN 0.144 nan 8.370 nan 0.000 0.524 50 S N -0.256 115.462 115.700 0.029 0.000 2.461 50 S HA -0.165 4.302 4.470 -0.006 0.000 0.246 50 S C 0.963 175.645 174.600 0.137 0.000 1.007 50 S CA 0.324 58.601 58.200 0.128 0.000 0.976 50 S CB -0.176 63.009 63.200 -0.024 0.000 0.763 50 S HN 0.097 nan 8.310 nan 0.000 0.508 58 Q N 0.447 120.329 119.800 0.136 0.000 2.172 58 Q HA -0.128 4.209 4.340 -0.006 0.000 0.200 58 Q C 1.828 177.952 176.000 0.207 0.000 0.964 58 Q CA 1.558 57.447 55.803 0.142 0.000 0.855 58 Q CB -0.035 28.768 28.738 0.107 0.000 0.918 58 Q HN 0.574 nan 8.270 nan 0.000 0.444 59 F N 1.097 121.058 119.950 0.019 0.000 2.134 59 F HA -0.221 4.302 4.527 -0.006 0.000 0.299 59 F C 1.935 177.729 175.800 -0.010 0.000 1.097 59 F CA 0.775 58.778 58.000 0.004 0.000 1.264 59 F CB -0.522 38.474 39.000 -0.005 0.000 1.001 59 F HN 0.130 nan 8.300 nan 0.000 0.479 60 L N 0.980 122.220 121.223 0.029 0.000 2.056 60 L HA -0.183 4.153 4.340 -0.006 0.000 0.207 60 L C 2.034 178.839 176.870 -0.109 0.000 1.078 60 L CA 1.778 56.530 54.840 -0.148 0.000 0.749 60 L CB -1.304 40.655 42.059 -0.167 0.000 0.901 60 L HN 0.077 nan 8.230 nan 0.000 0.433 61 N N -0.381 118.334 118.700 0.024 0.000 2.166 61 N HA -0.202 4.535 4.740 -0.006 0.000 0.186 61 N C 1.730 177.255 175.510 0.026 0.000 1.019 61 N CA 1.446 54.537 53.050 0.069 0.000 0.856 61 N CB -0.294 38.267 38.487 0.123 0.000 0.993 61 N HN 0.588 nan 8.380 nan 0.000 0.426 62 Q N 0.650 120.467 119.800 0.027 0.000 2.061 62 Q HA -0.048 4.288 4.340 -0.006 0.000 0.204 62 Q C 2.219 178.184 176.000 -0.058 0.000 0.984 62 Q CA 1.032 56.852 55.803 0.029 0.000 0.846 62 Q CB -0.210 28.602 28.738 0.123 0.000 0.902 62 Q HN 0.399 nan 8.270 nan 0.000 0.421 63 I N 0.853 121.302 120.570 -0.203 0.000 2.286 63 I HA -0.277 3.890 4.170 -0.006 0.000 0.248 63 I C 2.539 178.561 176.117 -0.158 0.000 1.115 63 I CA 1.107 62.243 61.300 -0.273 0.000 1.392 63 I CB -0.246 37.488 38.000 -0.444 0.000 1.065 63 I HN 0.142 nan 8.210 nan 0.000 0.418 64 K N 0.871 121.218 120.400 -0.088 0.000 2.097 64 K HA -0.219 4.097 4.320 -0.006 0.000 0.205 64 K C 2.001 178.619 176.600 0.031 0.000 1.050 64 K CA 1.524 57.820 56.287 0.015 0.000 0.938 64 K CB 0.062 32.591 32.500 0.048 0.000 0.718 64 K HN 0.281 nan 8.250 nan 0.000 0.442 65 E N 0.350 120.552 120.200 0.004 0.000 2.072 65 E HA -0.146 4.201 4.350 -0.006 0.000 0.190 65 E C 1.532 178.130 176.600 -0.003 0.000 0.982 65 E CA 1.276 57.677 56.400 0.002 0.000 0.803 65 E CB 0.172 29.881 29.700 0.015 0.000 0.755 65 E HN 0.271 nan 8.360 nan 0.000 0.453 66 D N 0.429 120.844 120.400 0.024 0.000 2.123 66 D HA -0.172 4.464 4.640 -0.006 0.000 0.196 66 D C 1.880 178.191 176.300 0.017 0.000 0.992 66 D CA 0.946 55.004 54.000 0.097 0.000 0.833 66 D CB -0.098 40.780 40.800 0.129 0.000 0.954 66 D HN 0.283 nan 8.370 nan 0.000 0.455 67 I N 0.391 120.943 120.570 -0.031 0.000 2.439 67 I HA -0.206 3.960 4.170 -0.006 0.000 0.251 67 I C 2.300 178.418 176.117 0.002 0.000 1.139 67 I CA 0.833 62.126 61.300 -0.012 0.000 1.438 67 I CB -0.318 37.658 38.000 -0.040 0.000 1.085 67 I HN 0.004 nan 8.210 nan 0.000 0.427 68 Q N 0.508 120.316 119.800 0.014 0.000 2.049 68 Q HA -0.126 4.210 4.340 -0.006 0.000 0.198 68 Q C 2.454 178.334 176.000 -0.201 0.000 0.971 68 Q CA 1.649 57.411 55.803 -0.068 0.000 0.833 68 Q CB 0.035 28.730 28.738 -0.071 0.000 0.896 68 Q HN 0.348 nan 8.270 nan 0.000 0.434 69 S N 0.872 116.449 115.700 -0.205 0.000 2.404 69 S HA -0.248 4.218 4.470 -0.006 0.000 0.230 69 S C 1.866 176.243 174.600 -0.371 0.000 1.046 69 S CA 1.603 59.581 58.200 -0.370 0.000 1.135 69 S CB -0.531 62.292 63.200 -0.627 0.000 1.056 69 S HN 0.336 nan 8.310 nan 0.000 0.426 70 I N 1.226 121.637 120.570 -0.266 0.000 2.236 70 I HA -0.257 3.910 4.170 -0.006 0.000 0.249 70 I C 2.722 178.739 176.117 -0.166 0.000 1.102 70 I CA 1.651 62.919 61.300 -0.054 0.000 1.365 70 I CB -0.471 37.591 38.000 0.104 0.000 1.051 70 I HN 0.468 nan 8.210 nan 0.000 0.420 71 E N 1.300 121.186 120.200 -0.523 0.000 2.072 71 E HA -0.229 4.117 4.350 -0.006 0.000 0.190 71 E C 2.181 178.491 176.600 -0.482 0.000 0.982 71 E CA 1.068 56.870 56.400 -0.996 0.000 0.803 71 E CB 0.161 28.930 29.700 -1.550 0.000 0.755 71 E HN 0.350 nan 8.360 nan 0.000 0.453 72 K N -0.664 119.482 120.400 -0.423 0.000 1.985 72 K HA -0.119 4.197 4.320 -0.006 0.000 0.210 72 K C 0.034 176.357 176.600 -0.463 0.000 1.047 72 K CA 1.277 57.247 56.287 -0.529 0.000 0.932 72 K CB 0.063 32.113 32.500 -0.749 0.000 0.716 72 K HN 0.078 nan 8.250 nan 0.000 0.439 73 Y N 0.035 120.360 120.300 0.040 0.000 2.837 73 Y HA 0.241 4.787 4.550 -0.006 0.000 0.356 73 Y C -2.074 173.925 175.900 0.164 0.000 1.035 73 Y CA -2.925 55.251 58.100 0.126 0.000 1.165 73 Y CB 1.012 39.582 38.460 0.184 0.000 1.147 73 Y HN 0.149 nan 8.280 nan 0.000 0.628 74 P HA -0.186 nan 4.420 nan 0.000 0.218 74 P C 0.215 177.412 177.300 -0.171 0.000 1.148 74 P CA 1.717 64.763 63.100 -0.091 0.000 0.822 74 P CB 0.194 31.668 31.700 -0.378 0.000 0.784 75 Y N -0.512 119.877 120.300 0.149 0.000 2.756 75 Y HA 0.267 4.813 4.550 -0.006 0.000 0.300 75 Y C 0.852 176.771 175.900 0.032 0.000 1.113 75 Y CA -0.403 57.745 58.100 0.081 0.000 1.291 75 Y CB -0.060 38.438 38.460 0.063 0.000 1.175 75 Y HN -0.123 nan 8.280 nan 0.000 0.534 76 E N -0.394 119.844 120.200 0.063 0.000 2.235 76 E HA 0.164 4.511 4.350 -0.006 0.000 0.265 76 E C -1.348 175.038 176.600 -0.356 0.000 0.940 76 E CA -1.227 55.089 56.400 -0.139 0.000 0.819 76 E CB 1.886 31.452 29.700 -0.224 0.000 1.206 76 E HN 0.240 nan 8.360 nan 0.000 0.409 77 Y N 2.324 122.421 120.300 -0.338 0.000 2.377 77 Y HA 0.066 4.613 4.550 -0.006 0.000 0.330 77 Y C -0.053 175.537 175.900 -0.516 0.000 1.108 77 Y CA 0.352 58.252 58.100 -0.334 0.000 1.308 77 Y CB 0.418 38.782 38.460 -0.160 0.000 1.216 77 Y HN 0.333 nan 8.280 nan 0.000 0.518 78 H N 4.538 123.098 119.070 -0.849 0.000 2.524 78 H HA 0.229 4.782 4.556 -0.006 0.000 0.353 78 H C -0.948 173.706 175.328 -1.125 0.000 1.136 78 H CA -0.893 54.663 56.048 -0.820 0.000 1.193 78 H CB 1.261 30.408 29.762 -1.025 0.000 1.558 78 H HN 0.685 nan 8.280 nan 0.000 0.515 79 H N 2.239 121.048 119.070 -0.435 0.000 2.914 79 H HA 0.130 4.683 4.556 -0.006 0.000 0.264 79 H C -0.315 174.888 175.328 -0.208 0.000 1.433 79 H CA -0.334 55.562 56.048 -0.254 0.000 1.342 79 H CB -0.904 28.838 29.762 -0.033 0.000 1.582 79 H HN 0.278 nan 8.280 nan 0.000 0.525 80 F N 1.194 121.142 119.950 -0.002 0.000 2.578 80 F HA -0.031 4.493 4.527 -0.005 0.000 0.376 80 F C 1.755 177.582 175.800 0.044 0.000 1.085 80 F CA 0.316 58.315 58.000 -0.002 0.000 1.260 80 F CB 0.749 39.721 39.000 -0.046 0.000 1.095 80 F HN 0.545 nan 8.300 nan 0.000 0.573 81 Q N 1.175 121.113 119.800 0.231 0.000 2.331 81 Q HA -0.056 4.281 4.340 -0.006 0.000 0.203 81 Q C 1.537 177.669 176.000 0.220 0.000 0.944 81 Q CA 1.085 56.995 55.803 0.179 0.000 0.892 81 Q CB 0.234 29.053 28.738 0.135 0.000 0.983 81 Q HN 0.846 nan 8.270 nan 0.000 0.482 82 S N -0.118 115.717 115.700 0.225 0.000 2.970 82 S HA 0.061 4.527 4.470 -0.006 0.000 0.165 82 S C 0.292 175.104 174.600 0.354 0.000 0.813 82 S CA -0.401 57.993 58.200 0.324 0.000 1.195 82 S CB -0.203 62.962 63.200 -0.059 0.000 0.633 82 S HN 0.048 nan 8.310 nan 0.000 0.543 83 D N 0.918 121.440 120.400 0.204 0.000 2.412 83 D HA 0.300 4.936 4.640 -0.006 0.000 0.224 83 D C 1.016 177.315 176.300 -0.002 0.000 1.093 83 D CA -0.604 53.484 54.000 0.147 0.000 0.850 83 D CB 1.292 42.216 40.800 0.207 0.000 1.046 83 D HN 0.541 nan 8.370 nan 0.000 0.507 84 R N 4.167 124.685 120.500 0.031 0.000 2.115 84 R HA -0.039 4.297 4.340 -0.006 0.000 0.230 84 R C 1.530 177.780 176.300 -0.082 0.000 1.111 84 R CA 0.763 56.876 56.100 0.023 0.000 0.976 84 R CB 0.089 30.469 30.300 0.133 0.000 0.870 84 R HN 0.281 nan 8.270 nan 0.000 0.445 85 R N 0.457 120.910 120.500 -0.078 0.000 2.091 85 R HA -0.086 4.250 4.340 -0.006 0.000 0.238 85 R C 2.265 178.519 176.300 -0.077 0.000 1.136 85 R CA 1.965 58.015 56.100 -0.083 0.000 0.959 85 R CB -0.276 29.914 30.300 -0.184 0.000 0.856 85 R HN 0.383 nan 8.270 nan 0.000 0.437 86 I N -0.023 120.508 120.570 -0.064 0.000 2.333 86 I HA -0.201 3.965 4.170 -0.006 0.000 0.246 86 I C 2.211 178.142 176.117 -0.310 0.000 1.106 86 I CA 0.688 61.910 61.300 -0.129 0.000 1.411 86 I CB -0.188 37.763 38.000 -0.082 0.000 1.082 86 I HN 0.086 nan 8.210 nan 0.000 0.420 87 M N 0.163 119.457 119.600 -0.509 0.000 2.229 87 M HA -0.125 4.351 4.480 -0.006 0.000 0.264 87 M C 2.331 178.199 176.300 -0.719 0.000 1.063 87 M CA 1.615 56.378 55.300 -0.896 0.000 1.114 87 M CB -0.787 30.659 32.600 -1.923 0.000 1.387 87 M HN 0.241 nan 8.290 nan 0.000 0.420 88 M N -0.423 118.906 119.600 -0.451 0.000 2.099 88 M HA -0.081 4.395 4.480 -0.006 0.000 0.262 88 M C 2.382 178.610 176.300 -0.120 0.000 1.067 88 M CA 1.705 56.941 55.300 -0.108 0.000 1.124 88 M CB -1.364 31.238 32.600 0.003 0.000 1.353 88 M HN 0.281 nan 8.290 nan 0.000 0.410 89 A N 0.500 123.141 122.820 -0.298 0.000 1.908 89 A HA -0.176 4.141 4.320 -0.006 0.000 0.218 89 A C 2.217 179.673 177.584 -0.215 0.000 1.181 89 A CA 1.536 53.231 52.037 -0.570 0.000 0.627 89 A CB -0.904 17.588 19.000 -0.847 0.000 0.818 89 A HN 0.426 nan 8.150 nan 0.000 0.445 90 L N -0.208 120.914 121.223 -0.168 0.000 2.027 90 L HA -0.156 4.180 4.340 -0.006 0.000 0.206 90 L C 2.568 179.437 176.870 -0.002 0.000 1.074 90 L CA 2.706 57.502 54.840 -0.074 0.000 0.745 90 L CB -0.859 41.106 42.059 -0.157 0.000 0.898 90 L HN 0.605 nan 8.230 nan 0.000 0.433 91 Q N -1.388 118.406 119.800 -0.010 0.000 2.112 91 Q HA -0.340 3.997 4.340 -0.006 0.000 0.206 91 Q C 2.261 178.294 176.000 0.054 0.000 0.987 91 Q CA 2.206 58.049 55.803 0.067 0.000 0.858 91 Q CB -0.378 28.461 28.738 0.168 0.000 0.905 91 Q HN 0.754 nan 8.270 nan 0.000 0.420 92 H N -0.721 118.370 119.070 0.035 0.000 2.321 92 H HA -0.107 4.445 4.556 -0.006 0.000 0.300 92 H C 1.818 177.181 175.328 0.058 0.000 1.087 92 H CA 2.088 58.185 56.048 0.081 0.000 1.319 92 H CB -0.139 29.779 29.762 0.260 0.000 1.379 92 H HN 0.160 nan 8.280 nan 0.000 0.501 93 V N 0.787 120.835 119.914 0.224 0.000 2.252 93 V HA -0.331 3.786 4.120 -0.006 0.000 0.249 93 V C 2.714 178.801 176.094 -0.011 0.000 1.056 93 V CA 1.958 64.343 62.300 0.142 0.000 1.022 93 V CB -1.334 30.577 31.823 0.146 0.000 0.641 93 V HN 0.707 nan 8.190 nan 0.000 0.445 94 A N -1.129 121.674 122.820 -0.029 0.000 2.070 94 A HA -0.271 4.046 4.320 -0.006 0.000 0.220 94 A C 2.143 179.656 177.584 -0.118 0.000 1.159 94 A CA 1.772 53.786 52.037 -0.038 0.000 0.656 94 A CB -0.480 18.555 19.000 0.058 0.000 0.800 94 A HN 0.669 nan 8.150 nan 0.000 0.453 95 Q N -1.659 117.978 119.800 -0.271 0.000 2.230 95 Q HA -0.141 4.195 4.340 -0.006 0.000 0.202 95 Q C 1.318 177.178 176.000 -0.233 0.000 0.963 95 Q CA 1.582 57.155 55.803 -0.384 0.000 0.866 95 Q CB -0.099 28.330 28.738 -0.515 0.000 0.931 95 Q HN 0.948 nan 8.270 nan 0.000 0.452 96 H N -1.597 117.461 119.070 -0.020 0.000 2.855 96 H HA 0.228 4.781 4.556 -0.006 0.000 0.259 96 H C 0.006 175.337 175.328 0.005 0.000 0.972 96 H CA -0.175 55.871 56.048 -0.002 0.000 1.213 96 H CB 0.866 30.602 29.762 -0.043 0.000 1.451 96 H HN -0.194 nan 8.280 nan 0.000 0.484 97 K N 0.782 121.232 120.400 0.084 0.000 2.433 97 K HA 0.301 4.618 4.320 -0.006 0.000 0.252 97 K C -0.983 175.625 176.600 0.013 0.000 1.015 97 K CA -0.927 55.385 56.287 0.042 0.000 0.860 97 K CB 1.790 34.300 32.500 0.017 0.000 1.359 97 K HN -0.011 nan 8.250 nan 0.000 0.452 98 N N 1.661 120.362 118.700 0.002 0.000 2.426 98 N HA 0.300 5.036 4.740 -0.006 0.000 0.257 98 N C -0.685 174.777 175.510 -0.079 0.000 1.002 98 N CA -0.317 52.731 53.050 -0.002 0.000 0.942 98 N CB 0.562 39.074 38.487 0.043 0.000 1.112 98 N HN 0.330 nan 8.380 nan 0.000 0.499 99 I N 1.557 122.011 120.570 -0.194 0.000 2.321 99 I HA 0.226 4.392 4.170 -0.006 0.000 0.291 99 I C 0.618 176.444 176.117 -0.485 0.000 0.998 99 I CA -1.043 59.996 61.300 -0.435 0.000 1.227 99 I CB 0.902 38.441 38.000 -0.768 0.000 1.368 99 I HN 0.383 nan 8.210 nan 0.000 0.466 100 A N 6.295 128.909 122.820 -0.343 0.000 2.981 100 A HA 0.158 4.475 4.320 -0.006 0.000 0.280 100 A C 0.960 178.358 177.584 -0.310 0.000 1.797 100 A CA -0.119 51.775 52.037 -0.239 0.000 1.456 100 A CB -0.922 17.982 19.000 -0.159 0.000 1.057 100 A HN 0.604 nan 8.150 nan 0.000 0.602 101 F N 0.565 120.444 119.950 -0.119 0.000 2.154 101 F HA -0.248 4.276 4.527 -0.005 0.000 0.301 101 F C 2.510 178.033 175.800 -0.461 0.000 1.087 101 F CA 2.120 59.984 58.000 -0.226 0.000 1.274 101 F CB -0.285 38.633 39.000 -0.137 0.000 1.009 101 F HN 0.567 nan 8.300 nan 0.000 0.485 102 Q N 0.494 120.307 119.800 0.021 0.000 2.152 102 Q HA -0.169 4.168 4.340 -0.006 0.000 0.206 102 Q C 2.152 178.162 176.000 0.017 0.000 0.985 102 Q CA 2.205 58.087 55.803 0.132 0.000 0.863 102 Q CB -0.569 28.254 28.738 0.141 0.000 0.904 102 Q HN 0.297 nan 8.270 nan 0.000 0.422 103 S N -0.420 115.206 115.700 -0.124 0.000 2.383 103 S HA -0.066 4.400 4.470 -0.006 0.000 0.227 103 S C 1.444 175.915 174.600 -0.215 0.000 1.026 103 S CA 0.905 58.998 58.200 -0.179 0.000 0.981 103 S CB -0.372 62.651 63.200 -0.294 0.000 0.818 103 S HN 0.361 nan 8.310 nan 0.000 0.472 104 F N 0.833 120.626 119.950 -0.262 0.000 2.171 104 F HA -0.043 4.480 4.527 -0.006 0.000 0.300 104 F C 1.976 177.685 175.800 -0.152 0.000 1.090 104 F CA 0.485 58.320 58.000 -0.274 0.000 1.293 104 F CB -0.889 37.887 39.000 -0.372 0.000 1.013 104 F HN 0.216 nan 8.300 nan 0.000 0.486 105 Y N -0.198 120.221 120.300 0.198 0.000 2.314 105 Y HA -0.127 4.420 4.550 -0.006 0.000 0.293 105 Y C 2.181 178.140 175.900 0.097 0.000 1.129 105 Y CA 0.454 58.631 58.100 0.128 0.000 1.201 105 Y CB -1.370 37.165 38.460 0.125 0.000 0.999 105 Y HN 0.031 nan 8.280 nan 0.000 0.541 106 N N 0.192 119.015 118.700 0.206 0.000 2.080 106 N HA -0.147 4.589 4.740 -0.006 0.000 0.189 106 N C 1.983 177.532 175.510 0.064 0.000 1.036 106 N CA 1.084 54.220 53.050 0.143 0.000 0.846 106 N CB -0.951 37.614 38.487 0.129 0.000 1.015 106 N HN 0.279 nan 8.380 nan 0.000 0.423 107 L N 1.627 122.839 121.223 -0.018 0.000 2.043 107 L HA -0.096 4.241 4.340 -0.006 0.000 0.212 107 L C 1.937 178.786 176.870 -0.034 0.000 1.075 107 L CA 1.447 56.244 54.840 -0.071 0.000 0.752 107 L CB -0.611 41.397 42.059 -0.086 0.000 0.891 107 L HN 0.160 nan 8.230 nan 0.000 0.432 108 I N -0.706 119.867 120.570 0.004 0.000 2.142 108 I HA -0.282 3.884 4.170 -0.006 0.000 0.240 108 I C 2.221 178.291 176.117 -0.077 0.000 1.078 108 I CA 1.516 62.766 61.300 -0.085 0.000 1.343 108 I CB -0.860 37.124 38.000 -0.026 0.000 1.046 108 I HN 0.302 nan 8.210 nan 0.000 0.405 109 D N 0.954 121.438 120.400 0.139 0.000 2.126 109 D HA -0.180 4.456 4.640 -0.006 0.000 0.190 109 D C 2.129 178.571 176.300 0.238 0.000 1.001 109 D CA 1.976 56.153 54.000 0.294 0.000 0.841 109 D CB -0.353 40.595 40.800 0.247 0.000 0.949 109 D HN 0.282 nan 8.370 nan 0.000 0.446 110 T N 0.289 114.929 114.554 0.143 0.000 2.803 110 T HA -0.085 4.261 4.350 -0.006 0.000 0.269 110 T C 2.133 176.927 174.700 0.156 0.000 1.052 110 T CA 0.591 62.780 62.100 0.148 0.000 1.136 110 T CB -0.080 68.817 68.868 0.047 0.000 0.864 110 T HN -0.004 nan 8.240 nan 0.000 0.467 111 V N -0.177 119.773 119.914 0.060 0.000 2.535 111 V HA -0.044 4.072 4.120 -0.006 0.000 0.246 111 V C 1.944 178.062 176.094 0.040 0.000 1.045 111 V CA 0.874 63.188 62.300 0.022 0.000 1.058 111 V CB -0.681 31.091 31.823 -0.084 0.000 0.689 111 V HN 0.370 nan 8.190 nan 0.000 0.461 112 Y N 1.616 121.941 120.300 0.040 0.000 1.967 112 Y HA -0.338 4.209 4.550 -0.006 0.000 0.260 112 Y C 2.450 178.318 175.900 -0.053 0.000 1.181 112 Y CA 1.867 59.973 58.100 0.009 0.000 1.097 112 Y CB -0.901 37.593 38.460 0.056 0.000 0.934 112 Y HN 0.177 nan 8.280 nan 0.000 0.492 113 K N -0.326 120.223 120.400 0.247 0.000 2.442 113 K HA -0.217 4.100 4.320 -0.006 0.000 0.200 113 K C 1.187 177.858 176.600 0.118 0.000 1.045 113 K CA 1.543 57.953 56.287 0.205 0.000 0.937 113 K CB -0.306 32.372 32.500 0.297 0.000 0.757 113 K HN 0.376 nan 8.250 nan 0.000 0.474 114 D N 0.634 121.104 120.400 0.117 0.000 2.333 114 D HA -0.050 4.586 4.640 -0.006 0.000 0.208 114 D C 1.516 177.849 176.300 0.056 0.000 0.984 114 D CA 0.448 54.554 54.000 0.177 0.000 0.873 114 D CB 0.342 41.279 40.800 0.229 0.000 0.935 114 D HN 0.208 nan 8.370 nan 0.000 0.521 115 Q N -0.636 119.093 119.800 -0.119 0.000 2.226 115 Q HA -0.139 4.198 4.340 -0.006 0.000 0.204 115 Q C 0.292 176.232 176.000 -0.099 0.000 0.975 115 Q CA 1.145 56.864 55.803 -0.139 0.000 0.866 115 Q CB -0.342 28.292 28.738 -0.174 0.000 0.915 115 Q HN 0.552 nan 8.270 nan 0.000 0.440 116 H N -1.458 117.694 119.070 0.137 0.000 2.502 116 H HA 0.250 4.803 4.556 -0.006 0.000 0.268 116 H C -0.896 174.497 175.328 0.108 0.000 1.177 116 H CA -1.086 55.023 56.048 0.103 0.000 0.961 116 H CB -0.848 28.952 29.762 0.063 0.000 1.737 116 H HN 0.136 nan 8.280 nan 0.000 0.569 117 F N 3.203 123.180 119.950 0.045 0.000 2.549 117 F HA 0.060 4.584 4.527 -0.005 0.000 0.400 117 F C 0.116 175.876 175.800 -0.067 0.000 1.011 117 F CA -0.091 57.895 58.000 -0.022 0.000 1.148 117 F CB 0.462 39.397 39.000 -0.108 0.000 0.993 117 F HN 0.347 nan 8.300 nan 0.000 0.540 118 T N 4.515 118.622 114.554 -0.746 0.000 2.918 118 T HA 0.469 4.815 4.350 -0.006 0.000 0.286 118 T C -0.015 173.864 174.700 -1.368 0.000 1.026 118 T CA -1.173 60.408 62.100 -0.866 0.000 1.031 118 T CB 1.433 70.091 68.868 -0.350 0.000 1.046 118 T HN 0.715 nan 8.240 nan 0.000 0.479 119 M N 2.266 121.237 119.600 -1.048 0.000 2.250 119 M HA 0.207 4.684 4.480 -0.006 0.000 0.337 119 M C -0.561 175.430 176.300 -0.515 0.000 1.161 119 M CA -0.086 54.716 55.300 -0.831 0.000 1.088 119 M CB -0.047 32.360 32.600 -0.322 0.000 1.639 119 M HN 0.529 nan 8.290 nan 0.000 0.447 120 F N 2.313 122.168 119.950 -0.159 0.000 2.578 120 F HA 0.018 4.541 4.527 -0.007 0.000 0.376 120 F C 1.515 177.299 175.800 -0.026 0.000 1.085 120 F CA -0.220 57.745 58.000 -0.059 0.000 1.260 120 F CB -0.163 38.846 39.000 0.015 0.000 1.095 120 F HN 0.571 nan 8.300 nan 0.000 0.573 121 E N 0.866 121.161 120.200 0.158 0.000 2.031 121 E HA -0.112 4.234 4.350 -0.006 0.000 0.193 121 E C 0.906 177.568 176.600 0.104 0.000 0.994 121 E CA 1.605 58.061 56.400 0.093 0.000 0.800 121 E CB -0.365 29.373 29.700 0.064 0.000 0.752 121 E HN 0.695 nan 8.360 nan 0.000 0.447 122 T N -1.980 112.637 114.554 0.105 0.000 2.916 122 T HA 0.293 4.639 4.350 -0.006 0.000 0.292 122 T C 0.410 175.111 174.700 0.002 0.000 1.055 122 T CA -0.817 61.317 62.100 0.056 0.000 1.009 122 T CB 1.794 70.680 68.868 0.029 0.000 1.118 122 T HN -0.337 nan 8.240 nan 0.000 0.497 123 D N 1.038 121.401 120.400 -0.062 0.000 2.191 123 D HA -0.170 4.466 4.640 -0.006 0.000 0.195 123 D C 2.251 178.228 176.300 -0.537 0.000 1.003 123 D CA 2.007 55.797 54.000 -0.350 0.000 0.867 123 D CB -0.582 40.014 40.800 -0.339 0.000 0.926 123 D HN 0.782 nan 8.370 nan 0.000 0.450 124 A N 0.590 123.289 122.820 -0.200 0.000 1.883 124 A HA -0.239 4.077 4.320 -0.006 0.000 0.217 124 A C 2.145 179.684 177.584 -0.075 0.000 1.186 124 A CA 1.838 53.838 52.037 -0.062 0.000 0.624 124 A CB -0.617 18.395 19.000 0.020 0.000 0.822 124 A HN 0.222 nan 8.150 nan 0.000 0.444 125 E N -0.903 119.235 120.200 -0.103 0.000 2.110 125 E HA -0.175 4.172 4.350 -0.006 0.000 0.193 125 E C 1.928 178.203 176.600 -0.542 0.000 0.988 125 E CA 1.237 57.537 56.400 -0.167 0.000 0.804 125 E CB -0.209 29.492 29.700 0.001 0.000 0.745 125 E HN 0.568 nan 8.360 nan 0.000 0.458 126 L N -0.056 120.798 121.223 -0.615 0.000 2.027 126 L HA -0.124 4.213 4.340 -0.006 0.000 0.206 126 L C 1.722 178.517 176.870 -0.125 0.000 1.074 126 L CA 1.654 56.081 54.840 -0.689 0.000 0.745 126 L CB -0.410 41.493 42.059 -0.261 0.000 0.898 126 L HN 0.036 nan 8.230 nan 0.000 0.433 127 F N 0.417 120.351 119.950 -0.027 0.000 2.333 127 F HA 0.055 4.578 4.527 -0.007 0.000 0.300 127 F C 2.427 178.256 175.800 0.048 0.000 1.083 127 F CA 0.666 58.691 58.000 0.041 0.000 1.395 127 F CB -1.716 37.322 39.000 0.064 0.000 1.056 127 F HN 0.245 nan 8.300 nan 0.000 0.529 128 G N -1.805 107.095 108.800 0.167 0.000 2.459 128 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.213 128 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.213 128 G C 1.599 176.605 174.900 0.177 0.000 1.155 128 G CA 0.308 45.504 45.100 0.160 0.000 0.811 128 G HN 0.380 nan 8.290 nan 0.000 0.534 129 Y N 1.216 121.482 120.300 -0.056 0.000 2.097 129 Y HA -0.245 4.301 4.550 -0.007 0.000 0.282 129 Y C 2.779 178.702 175.900 0.038 0.000 1.152 129 Y CA 1.767 59.870 58.100 0.005 0.000 1.136 129 Y CB -0.639 37.787 38.460 -0.057 0.000 0.975 129 Y HN 0.213 nan 8.280 nan 0.000 0.498 130 C N 0.027 119.370 119.300 0.072 0.000 2.401 130 C HA -0.240 4.217 4.460 -0.006 0.000 0.276 130 C C 2.527 177.461 174.990 -0.093 0.000 1.233 130 C CA 1.504 60.505 59.018 -0.027 0.000 1.753 130 C CB -1.858 25.974 27.740 0.153 0.000 2.029 130 C HN 0.794 nan 8.230 nan 0.000 0.478 131 Y N 1.980 122.248 120.300 -0.053 0.000 2.089 131 Y HA -0.072 4.474 4.550 -0.006 0.000 0.282 131 Y C 2.469 178.306 175.900 -0.105 0.000 1.139 131 Y CA 1.979 60.044 58.100 -0.058 0.000 1.123 131 Y CB -0.957 37.495 38.460 -0.014 0.000 0.980 131 Y HN 0.223 nan 8.280 nan 0.000 0.493 132 G N -0.518 108.090 108.800 -0.320 0.000 2.442 132 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.219 132 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.219 132 G C 1.609 176.251 174.900 -0.430 0.000 1.141 132 G CA 1.364 46.249 45.100 -0.358 0.000 0.763 132 G HN 0.412 nan 8.290 nan 0.000 0.554 133 V N -0.265 119.360 119.914 -0.481 0.000 2.788 133 V HA 0.345 4.462 4.120 -0.006 0.000 0.251 133 V C 2.364 178.245 176.094 -0.354 0.000 1.068 133 V CA 2.016 64.044 62.300 -0.453 0.000 1.090 133 V CB 0.599 32.018 31.823 -0.673 0.000 0.710 133 V HN 0.553 nan 8.190 nan 0.000 0.467 134 A N -1.433 121.173 122.820 -0.357 0.000 1.704 134 A HA 0.358 4.675 4.320 -0.006 0.000 0.211 134 A C 2.084 179.502 177.584 -0.277 0.000 1.792 134 A CA 0.860 52.734 52.037 -0.272 0.000 1.264 134 A CB -0.730 18.158 19.000 -0.187 0.000 1.235 134 A HN 0.366 nan 8.150 nan 0.000 0.440 135 G N 0.939 109.567 108.800 -0.287 0.000 2.505 135 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.220 135 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.220 135 G C 1.700 176.393 174.900 -0.345 0.000 1.145 135 G CA 2.778 47.745 45.100 -0.221 0.000 0.761 135 G HN 0.852 nan 8.290 nan 0.000 0.571 136 T N -0.841 113.325 114.554 -0.646 0.000 2.746 136 T HA -0.096 4.251 4.350 -0.006 0.000 0.267 136 T C 2.277 176.762 174.700 -0.359 0.000 1.039 136 T CA 1.426 63.229 62.100 -0.495 0.000 1.142 136 T CB -0.565 67.998 68.868 -0.508 0.000 0.866 136 T HN 0.041 nan 8.240 nan 0.000 0.444 137 V N 2.237 121.948 119.914 -0.339 0.000 2.261 137 V HA -0.037 4.080 4.120 -0.006 0.000 0.246 137 V C 3.141 179.073 176.094 -0.270 0.000 1.047 137 V CA 1.976 64.087 62.300 -0.315 0.000 1.015 137 V CB -1.553 30.102 31.823 -0.279 0.000 0.642 137 V HN 0.690 nan 8.190 nan 0.000 0.446 138 G N -0.672 108.001 108.800 -0.211 0.000 2.475 138 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.220 138 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.220 138 G C 1.444 176.290 174.900 -0.090 0.000 1.125 138 G CA 1.104 46.117 45.100 -0.145 0.000 0.755 138 G HN 0.609 nan 8.290 nan 0.000 0.565 139 E N -0.298 119.869 120.200 -0.055 0.000 2.072 139 E HA -0.034 4.313 4.350 -0.006 0.000 0.190 139 E C 2.694 179.284 176.600 -0.016 0.000 0.982 139 E CA 0.671 57.127 56.400 0.093 0.000 0.803 139 E CB -0.155 29.622 29.700 0.128 0.000 0.755 139 E HN 0.259 nan 8.360 nan 0.000 0.453 140 V N 1.508 121.288 119.914 -0.224 0.000 2.392 140 V HA -0.245 3.872 4.120 -0.006 0.000 0.249 140 V C 2.151 178.092 176.094 -0.256 0.000 1.059 140 V CA 1.502 63.588 62.300 -0.357 0.000 1.051 140 V CB -0.303 31.109 31.823 -0.685 0.000 0.658 140 V HN 0.281 nan 8.190 nan 0.000 0.455 141 L N -0.888 120.192 121.223 -0.238 0.000 2.376 141 L HA -0.094 4.243 4.340 -0.006 0.000 0.219 141 L C 2.476 179.231 176.870 -0.193 0.000 1.133 141 L CA 1.089 55.789 54.840 -0.233 0.000 0.816 141 L CB -0.812 41.071 42.059 -0.293 0.000 0.933 141 L HN 0.336 nan 8.230 nan 0.000 0.449 142 T N 0.552 114.994 114.554 -0.186 0.000 2.684 142 T HA -0.121 4.226 4.350 -0.006 0.000 0.267 142 T C -0.479 174.090 174.700 -0.219 0.000 1.036 142 T CA 1.557 63.520 62.100 -0.229 0.000 1.148 142 T CB -0.953 67.575 68.868 -0.566 0.000 0.863 142 T HN 0.224 nan 8.240 nan 0.000 0.436 143 P HA 0.037 nan 4.420 nan 0.000 0.220 143 P C 1.106 178.343 177.300 -0.104 0.000 1.148 143 P CA 0.664 63.684 63.100 -0.134 0.000 0.803 143 P CB -0.135 31.521 31.700 -0.073 0.000 0.782 144 I N -1.492 119.008 120.570 -0.117 0.000 2.286 144 I HA -0.131 4.035 4.170 -0.006 0.000 0.245 144 I C 1.901 177.957 176.117 -0.102 0.000 1.104 144 I CA 1.510 62.742 61.300 -0.114 0.000 1.397 144 I CB -0.853 37.058 38.000 -0.147 0.000 1.072 144 I HN -0.129 nan 8.210 nan 0.000 0.417 145 L N -0.307 120.865 121.223 -0.085 0.000 2.653 145 L HA 0.231 4.567 4.340 -0.006 0.000 0.231 145 L C 0.215 177.135 176.870 0.084 0.000 1.153 145 L CA -0.160 54.657 54.840 -0.037 0.000 0.933 145 L CB -0.487 41.501 42.059 -0.120 0.000 1.175 145 L HN 0.184 nan 8.230 nan 0.000 0.473 146 S N -3.505 112.204 115.700 0.015 0.000 2.540 146 S HA 0.339 4.806 4.470 -0.006 0.000 0.275 146 S C 0.064 174.603 174.600 -0.102 0.000 1.123 146 S CA -0.887 57.306 58.200 -0.012 0.000 0.907 146 S CB 2.149 65.321 63.200 -0.047 0.000 1.081 146 S HN -0.042 nan 8.310 nan 0.000 0.476 147 D N 1.189 121.493 120.400 -0.159 0.000 2.097 147 D HA -0.020 4.616 4.640 -0.006 0.000 0.197 147 D C -0.123 175.887 176.300 -0.484 0.000 0.984 147 D CA 1.634 55.425 54.000 -0.349 0.000 0.826 147 D CB -0.022 40.518 40.800 -0.433 0.000 0.973 147 D HN 0.747 nan 8.370 nan 0.000 0.460 148 H N -0.384 118.662 119.070 -0.041 0.000 2.744 148 H HA 0.323 4.876 4.556 -0.006 0.000 0.339 148 H C -0.917 174.373 175.328 -0.064 0.000 1.004 148 H CA -0.646 55.379 56.048 -0.037 0.000 1.257 148 H CB 1.351 31.098 29.762 -0.025 0.000 1.552 148 H HN -0.219 nan 8.280 nan 0.000 0.522 149 E N 2.327 122.566 120.200 0.065 0.000 2.046 149 E HA 0.213 4.560 4.350 -0.006 0.000 0.279 149 E C -0.086 176.555 176.600 0.069 0.000 0.989 149 E CA -0.622 55.761 56.400 -0.028 0.000 0.798 149 E CB 0.916 30.575 29.700 -0.069 0.000 1.086 149 E HN 0.614 nan 8.360 nan 0.000 0.399 150 T N -1.667 112.904 114.554 0.027 0.000 2.923 150 T HA 0.116 4.463 4.350 -0.006 0.000 0.281 150 T C 1.403 176.185 174.700 0.137 0.000 0.995 150 T CA -0.695 61.461 62.100 0.092 0.000 0.985 150 T CB 0.868 69.762 68.868 0.044 0.000 1.114 150 T HN 0.667 nan 8.240 nan 0.000 0.548 151 H N 0.847 119.980 119.070 0.105 0.000 2.387 151 H HA -0.163 4.390 4.556 -0.006 0.000 0.299 151 H C 1.597 176.976 175.328 0.085 0.000 1.099 151 H CA 2.070 58.187 56.048 0.114 0.000 1.315 151 H CB -0.276 29.510 29.762 0.040 0.000 1.380 151 H HN 0.798 nan 8.280 nan 0.000 0.513 152 Q N 0.925 120.193 119.800 -0.887 0.000 2.435 152 Q HA -0.005 4.331 4.340 -0.006 0.000 0.207 152 Q C 1.535 177.327 176.000 -0.347 0.000 0.956 152 Q CA 1.211 56.612 55.803 -0.670 0.000 0.917 152 Q CB -0.335 28.025 28.738 -0.630 0.000 0.997 152 Q HN 0.441 nan 8.270 nan 0.000 0.497 153 T N 0.591 114.970 114.554 -0.291 0.000 2.732 153 T HA -0.108 4.238 4.350 -0.006 0.000 0.261 153 T C 1.359 175.907 174.700 -0.252 0.000 1.040 153 T CA 1.338 63.225 62.100 -0.355 0.000 1.145 153 T CB -0.479 68.171 68.868 -0.363 0.000 0.866 153 T HN 0.286 nan 8.240 nan 0.000 0.427 154 Y N 1.562 121.796 120.300 -0.110 0.000 2.181 154 Y HA -0.105 4.442 4.550 -0.006 0.000 0.288 154 Y C 2.458 178.337 175.900 -0.035 0.000 1.146 154 Y CA 1.048 59.121 58.100 -0.044 0.000 1.164 154 Y CB -0.607 37.841 38.460 -0.019 0.000 0.982 154 Y HN 0.226 nan 8.280 nan 0.000 0.515 155 D N -0.458 119.991 120.400 0.081 0.000 2.103 155 D HA -0.194 4.442 4.640 -0.006 0.000 0.190 155 D C 2.227 178.534 176.300 0.012 0.000 0.997 155 D CA 1.821 55.838 54.000 0.029 0.000 0.833 155 D CB -0.261 40.515 40.800 -0.040 0.000 0.961 155 D HN 0.036 nan 8.370 nan 0.000 0.447 156 V N 0.757 120.643 119.914 -0.047 0.000 2.252 156 V HA -0.307 3.810 4.120 -0.006 0.000 0.249 156 V C 2.494 178.648 176.094 0.101 0.000 1.056 156 V CA 2.140 64.433 62.300 -0.010 0.000 1.022 156 V CB -1.042 30.716 31.823 -0.109 0.000 0.641 156 V HN 0.366 nan 8.190 nan 0.000 0.445 157 A N -0.280 122.635 122.820 0.158 0.000 1.902 157 A HA -0.263 4.053 4.320 -0.006 0.000 0.217 157 A C 2.395 180.027 177.584 0.081 0.000 1.181 157 A CA 2.089 54.247 52.037 0.202 0.000 0.623 157 A CB -0.609 18.508 19.000 0.196 0.000 0.818 157 A HN 0.516 nan 8.150 nan 0.000 0.443 158 R N -0.499 120.053 120.500 0.087 0.000 2.097 158 R HA -0.177 4.159 4.340 -0.006 0.000 0.236 158 R C 2.428 178.763 176.300 0.059 0.000 1.135 158 R CA 1.822 57.974 56.100 0.086 0.000 0.934 158 R CB -0.344 30.043 30.300 0.146 0.000 0.846 158 R HN 0.471 nan 8.270 nan 0.000 0.431 159 R N 0.325 120.856 120.500 0.051 0.000 2.103 159 R HA -0.189 4.147 4.340 -0.006 0.000 0.242 159 R C 2.453 178.770 176.300 0.028 0.000 1.142 159 R CA 1.659 57.775 56.100 0.026 0.000 0.960 159 R CB -0.582 29.725 30.300 0.012 0.000 0.858 159 R HN 0.294 nan 8.270 nan 0.000 0.439 160 L N 0.225 121.476 121.223 0.047 0.000 1.994 160 L HA -0.081 4.255 4.340 -0.006 0.000 0.208 160 L C 2.306 179.175 176.870 -0.001 0.000 1.071 160 L CA 2.246 57.114 54.840 0.046 0.000 0.745 160 L CB -0.989 41.104 42.059 0.057 0.000 0.892 160 L HN 0.203 nan 8.230 nan 0.000 0.431 161 G N -1.070 107.708 108.800 -0.037 0.000 2.574 161 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.220 161 G HA3 -0.346 3.610 3.960 -0.006 0.000 0.220 161 G C 1.447 176.310 174.900 -0.061 0.000 1.173 161 G CA 1.163 46.211 45.100 -0.087 0.000 0.772 161 G HN 0.565 nan 8.290 nan 0.000 0.585 162 E N 0.307 120.491 120.200 -0.026 0.000 2.110 162 E HA -0.118 4.228 4.350 -0.006 0.000 0.193 162 E C 2.977 179.577 176.600 0.001 0.000 0.988 162 E CA 1.269 57.662 56.400 -0.011 0.000 0.804 162 E CB -0.092 29.613 29.700 0.007 0.000 0.745 162 E HN 0.618 nan 8.360 nan 0.000 0.458 163 S N 0.750 116.455 115.700 0.008 0.000 2.387 163 S HA -0.070 4.397 4.470 -0.006 0.000 0.226 163 S C 2.100 176.746 174.600 0.077 0.000 1.026 163 S CA 0.458 58.679 58.200 0.034 0.000 0.972 163 S CB -0.415 62.821 63.200 0.060 0.000 0.814 163 S HN 0.148 nan 8.310 nan 0.000 0.477 164 L N 0.931 122.191 121.223 0.062 0.000 2.017 164 L HA -0.114 4.223 4.340 -0.006 0.000 0.208 164 L C 3.141 180.101 176.870 0.150 0.000 1.073 164 L CA 1.758 56.652 54.840 0.090 0.000 0.745 164 L CB -0.757 41.236 42.059 -0.110 0.000 0.894 164 L HN 0.384 nan 8.230 nan 0.000 0.432 165 Q N 0.635 120.474 119.800 0.066 0.000 2.112 165 Q HA -0.258 4.078 4.340 -0.006 0.000 0.206 165 Q C 2.039 178.093 176.000 0.089 0.000 0.987 165 Q CA 1.867 57.709 55.803 0.065 0.000 0.858 165 Q CB -0.502 28.227 28.738 -0.014 0.000 0.905 165 Q HN 0.358 nan 8.270 nan 0.000 0.420 166 L N -0.339 120.937 121.223 0.089 0.000 2.083 166 L HA -0.039 4.297 4.340 -0.006 0.000 0.209 166 L C 2.020 178.928 176.870 0.064 0.000 1.083 166 L CA 1.589 56.480 54.840 0.086 0.000 0.752 166 L CB -0.409 41.705 42.059 0.093 0.000 0.899 166 L HN 0.394 nan 8.230 nan 0.000 0.433 167 I N -0.699 119.938 120.570 0.112 0.000 2.353 167 I HA -0.264 3.903 4.170 -0.006 0.000 0.248 167 I C 2.122 178.317 176.117 0.130 0.000 1.119 167 I CA 0.977 62.346 61.300 0.115 0.000 1.417 167 I CB -0.336 37.792 38.000 0.212 0.000 1.078 167 I HN 0.376 nan 8.210 nan 0.000 0.421 168 N N 1.298 120.119 118.700 0.200 0.000 2.005 168 N HA -0.244 4.493 4.740 -0.006 0.000 0.199 168 N C 1.772 177.327 175.510 0.076 0.000 1.054 168 N CA 2.011 55.153 53.050 0.154 0.000 0.864 168 N CB -0.277 38.305 38.487 0.158 0.000 1.063 168 N HN 0.127 nan 8.380 nan 0.000 0.428 169 I N 0.425 121.009 120.570 0.022 0.000 2.182 169 I HA -0.339 3.828 4.170 -0.006 0.000 0.248 169 I C 1.992 178.109 176.117 0.001 0.000 1.073 169 I CA 1.172 62.451 61.300 -0.035 0.000 1.335 169 I CB -0.323 37.630 38.000 -0.079 0.000 1.031 169 I HN 0.251 nan 8.210 nan 0.000 0.420 170 L N -0.340 120.903 121.223 0.033 0.000 2.093 170 L HA -0.167 4.169 4.340 -0.006 0.000 0.208 170 L C 2.713 179.803 176.870 0.367 0.000 1.085 170 L CA 1.142 56.047 54.840 0.109 0.000 0.755 170 L CB -0.536 41.421 42.059 -0.170 0.000 0.904 170 L HN 0.232 nan 8.230 nan 0.000 0.435 171 R N -0.037 120.603 120.500 0.233 0.000 2.148 171 R HA -0.125 4.211 4.340 -0.006 0.000 0.223 171 R C 0.574 176.987 176.300 0.189 0.000 1.088 171 R CA 1.278 57.508 56.100 0.217 0.000 0.985 171 R CB 0.115 30.474 30.300 0.098 0.000 0.880 171 R HN 0.266 nan 8.270 nan 0.000 0.451 172 D N 0.045 120.537 120.400 0.154 0.000 2.424 172 D HA 0.053 4.689 4.640 -0.006 0.000 0.220 172 D C 1.407 177.781 176.300 0.123 0.000 1.150 172 D CA 0.022 54.094 54.000 0.120 0.000 0.831 172 D CB 0.913 41.769 40.800 0.093 0.000 0.981 172 D HN -0.011 nan 8.370 nan 0.000 0.500 173 V N 0.578 120.590 119.914 0.163 0.000 2.287 173 V HA -0.185 3.932 4.120 -0.006 0.000 0.248 173 V C 2.531 178.705 176.094 0.133 0.000 1.053 173 V CA 2.275 64.656 62.300 0.135 0.000 1.027 173 V CB -0.726 31.268 31.823 0.285 0.000 0.646 173 V HN 0.303 nan 8.190 nan 0.000 0.447 174 G N -0.642 108.245 108.800 0.146 0.000 2.453 174 G HA2 -0.308 3.649 3.960 -0.006 0.000 0.215 174 G HA3 -0.308 3.649 3.960 -0.006 0.000 0.215 174 G C 1.511 176.499 174.900 0.146 0.000 1.201 174 G CA 0.932 46.133 45.100 0.169 0.000 0.784 174 G HN 0.574 nan 8.290 nan 0.000 0.545 175 E N 0.344 120.611 120.200 0.112 0.000 2.097 175 E HA -0.214 4.132 4.350 -0.006 0.000 0.196 175 E C 1.857 178.471 176.600 0.023 0.000 1.000 175 E CA 1.593 58.036 56.400 0.073 0.000 0.804 175 E CB -0.128 29.617 29.700 0.074 0.000 0.740 175 E HN 0.338 nan 8.360 nan 0.000 0.454 176 D N -0.270 120.155 120.400 0.042 0.000 2.117 176 D HA -0.146 4.490 4.640 -0.006 0.000 0.198 176 D C 1.713 177.957 176.300 -0.094 0.000 0.982 176 D CA 0.818 54.817 54.000 -0.002 0.000 0.828 176 D CB -0.461 40.387 40.800 0.081 0.000 0.967 176 D HN 0.254 nan 8.370 nan 0.000 0.464 177 F N 2.162 121.995 119.950 -0.195 0.000 2.091 177 F HA -0.228 4.295 4.527 -0.007 0.000 0.299 177 F C 2.207 177.813 175.800 -0.324 0.000 1.103 177 F CA 1.613 59.441 58.000 -0.286 0.000 1.228 177 F CB 0.064 38.848 39.000 -0.361 0.000 0.984 177 F HN -0.093 nan 8.300 nan 0.000 0.477 178 E N -0.147 119.787 120.200 -0.443 0.000 2.130 178 E HA -0.241 4.106 4.350 -0.006 0.000 0.196 178 E C 0.982 177.369 176.600 -0.356 0.000 0.998 178 E CA 1.218 57.361 56.400 -0.429 0.000 0.806 178 E CB -0.307 29.310 29.700 -0.138 0.000 0.738 178 E HN 0.482 nan 8.360 nan 0.000 0.459 179 N N 0.938 119.476 118.700 -0.269 0.000 2.322 179 N HA -0.010 4.727 4.740 -0.006 0.000 0.216 179 N C -0.670 174.668 175.510 -0.286 0.000 1.144 179 N CA 0.300 53.217 53.050 -0.222 0.000 0.830 179 N CB 0.532 38.934 38.487 -0.143 0.000 1.034 179 N HN 0.187 nan 8.380 nan 0.000 0.484 180 E N -0.041 119.926 120.200 -0.388 0.000 2.957 180 E HA -0.179 4.167 4.350 -0.006 0.000 0.287 180 E C -0.584 175.794 176.600 -0.370 0.000 0.976 180 E CA 0.544 56.730 56.400 -0.357 0.000 0.907 180 E CB -0.695 28.861 29.700 -0.241 0.000 1.456 180 E HN 0.341 nan 8.360 nan 0.000 0.421 181 R N 0.103 120.334 120.500 -0.449 0.000 2.561 181 R HA 0.634 4.970 4.340 -0.006 0.000 0.297 181 R C -0.179 175.808 176.300 -0.521 0.000 0.969 181 R CA -0.632 55.015 56.100 -0.756 0.000 0.879 181 R CB 1.457 31.192 30.300 -0.942 0.000 1.178 181 R HN 0.009 nan 8.270 nan 0.000 0.445 182 I N 2.401 122.687 120.570 -0.474 0.000 2.498 182 I HA 0.263 4.429 4.170 -0.006 0.000 0.290 182 I C -0.087 175.792 176.117 -0.397 0.000 1.032 182 I CA -0.513 60.617 61.300 -0.283 0.000 1.073 182 I CB 1.781 39.778 38.000 -0.005 0.000 1.251 182 I HN 0.557 nan 8.210 nan 0.000 0.426 183 Y N 3.877 124.103 120.300 -0.123 0.000 2.507 183 Y HA 0.279 4.825 4.550 -0.006 0.000 0.263 183 Y C 0.692 176.696 175.900 0.173 0.000 1.093 183 Y CA -0.313 57.788 58.100 0.002 0.000 1.285 183 Y CB 0.133 38.558 38.460 -0.058 0.000 1.115 183 Y HN 0.271 nan 8.280 nan 0.000 0.533 184 F N 1.625 121.677 119.950 0.171 0.000 2.629 184 F HA 0.040 4.563 4.527 -0.007 0.000 0.369 184 F C 1.167 177.091 175.800 0.208 0.000 1.125 184 F CA -0.793 57.288 58.000 0.136 0.000 1.330 184 F CB -0.121 38.980 39.000 0.167 0.000 1.071 184 F HN -0.148 nan 8.300 nan 0.000 0.595 185 S N 2.397 118.373 115.700 0.459 0.000 2.586 185 S HA 0.287 4.753 4.470 -0.006 0.000 0.274 185 S C 1.031 175.764 174.600 0.222 0.000 1.281 185 S CA -0.927 57.467 58.200 0.324 0.000 1.035 185 S CB 1.417 64.778 63.200 0.268 0.000 0.962 185 S HN 0.648 nan 8.310 nan 0.000 0.512 186 K N 1.033 121.524 120.400 0.152 0.000 2.074 186 K HA -0.184 4.132 4.320 -0.006 0.000 0.209 186 K C 2.360 179.015 176.600 0.091 0.000 1.048 186 K CA 1.916 58.265 56.287 0.102 0.000 0.926 186 K CB -0.181 32.354 32.500 0.060 0.000 0.713 186 K HN 0.672 nan 8.250 nan 0.000 0.444 187 Q N -0.379 119.472 119.800 0.085 0.000 2.119 187 Q HA -0.153 4.184 4.340 -0.006 0.000 0.201 187 Q C 2.152 178.184 176.000 0.054 0.000 0.972 187 Q CA 1.108 56.944 55.803 0.055 0.000 0.847 187 Q CB 0.028 28.792 28.738 0.043 0.000 0.903 187 Q HN 0.077 nan 8.270 nan 0.000 0.433 188 R N 0.708 121.256 120.500 0.080 0.000 2.093 188 R HA 0.033 4.369 4.340 -0.006 0.000 0.224 188 R C 2.064 178.423 176.300 0.099 0.000 1.101 188 R CA 0.710 56.843 56.100 0.055 0.000 0.979 188 R CB -0.398 29.910 30.300 0.014 0.000 0.877 188 R HN 0.186 nan 8.270 nan 0.000 0.441 189 L N 0.350 121.648 121.223 0.124 0.000 1.989 189 L HA -0.230 4.107 4.340 -0.006 0.000 0.211 189 L C 2.409 179.344 176.870 0.108 0.000 1.071 189 L CA 2.013 56.934 54.840 0.136 0.000 0.749 189 L CB -0.491 41.667 42.059 0.166 0.000 0.890 189 L HN 0.213 nan 8.230 nan 0.000 0.431 190 K N -0.156 120.289 120.400 0.075 0.000 2.026 190 K HA -0.267 4.050 4.320 -0.006 0.000 0.208 190 K C 2.223 178.820 176.600 -0.003 0.000 1.048 190 K CA 1.588 57.897 56.287 0.036 0.000 0.929 190 K CB -0.206 32.309 32.500 0.025 0.000 0.713 190 K HN 0.207 nan 8.250 nan 0.000 0.439 191 Q N -0.528 119.265 119.800 -0.012 0.000 2.112 191 Q HA -0.218 4.119 4.340 -0.006 0.000 0.206 191 Q C 1.194 177.069 176.000 -0.208 0.000 0.987 191 Q CA 1.807 57.547 55.803 -0.104 0.000 0.858 191 Q CB -0.058 28.616 28.738 -0.105 0.000 0.905 191 Q HN 0.553 nan 8.270 nan 0.000 0.420 192 Y N 0.429 120.633 120.300 -0.159 0.000 2.466 192 Y HA 0.105 4.652 4.550 -0.005 0.000 0.272 192 Y C -0.133 175.655 175.900 -0.187 0.000 1.169 192 Y CA 0.320 58.306 58.100 -0.190 0.000 1.285 192 Y CB 0.655 39.012 38.460 -0.171 0.000 1.078 192 Y HN 0.175 nan 8.280 nan 0.000 0.523 193 E N -0.143 120.050 120.200 -0.011 0.000 2.257 193 E HA -0.155 4.191 4.350 -0.006 0.000 0.217 193 E C -1.300 175.372 176.600 0.120 0.000 1.248 193 E CA 0.069 56.469 56.400 0.001 0.000 0.691 193 E CB -1.719 27.910 29.700 -0.118 0.000 1.185 193 E HN 0.014 nan 8.360 nan 0.000 0.377 194 V N 1.245 121.247 119.914 0.147 0.000 2.487 194 V HA 0.320 4.436 4.120 -0.006 0.000 0.298 194 V C -0.140 176.048 176.094 0.156 0.000 1.028 194 V CA -0.674 61.742 62.300 0.193 0.000 0.860 194 V CB 2.026 33.997 31.823 0.246 0.000 0.991 194 V HN 0.258 nan 8.190 nan 0.000 0.427 195 D N 4.099 124.575 120.400 0.127 0.000 2.414 195 D HA 0.365 5.001 4.640 -0.006 0.000 0.232 195 D C 0.793 177.115 176.300 0.037 0.000 1.070 195 D CA -0.478 53.572 54.000 0.083 0.000 0.839 195 D CB 1.261 42.098 40.800 0.062 0.000 1.079 195 D HN 0.219 nan 8.370 nan 0.000 0.521 196 I N 3.217 123.799 120.570 0.020 0.000 2.394 196 I HA -0.141 4.025 4.170 -0.006 0.000 0.251 196 I C 2.200 178.035 176.117 -0.470 0.000 1.136 196 I CA 0.848 62.081 61.300 -0.111 0.000 1.425 196 I CB -1.235 36.746 38.000 -0.032 0.000 1.079 196 I HN 0.557 nan 8.210 nan 0.000 0.425 197 A N 0.159 122.737 122.820 -0.403 0.000 1.917 197 A HA -0.248 4.068 4.320 -0.006 0.000 0.219 197 A C 2.366 179.864 177.584 -0.143 0.000 1.182 197 A CA 1.889 53.706 52.037 -0.367 0.000 0.633 197 A CB -0.565 18.470 19.000 0.059 0.000 0.819 197 A HN 0.444 nan 8.150 nan 0.000 0.448 198 E N 0.120 120.281 120.200 -0.065 0.000 2.028 198 E HA -0.118 4.228 4.350 -0.006 0.000 0.191 198 E C 2.113 178.693 176.600 -0.034 0.000 0.988 198 E CA 1.692 58.085 56.400 -0.011 0.000 0.799 198 E CB -0.245 29.463 29.700 0.013 0.000 0.755 198 E HN 0.356 nan 8.360 nan 0.000 0.447 199 V N 1.002 120.870 119.914 -0.077 0.000 2.392 199 V HA -0.271 3.845 4.120 -0.006 0.000 0.249 199 V C 2.387 178.412 176.094 -0.114 0.000 1.059 199 V CA 2.058 64.281 62.300 -0.128 0.000 1.051 199 V CB -1.044 30.633 31.823 -0.244 0.000 0.658 199 V HN 0.316 nan 8.190 nan 0.000 0.455 200 Y N 0.910 121.045 120.300 -0.276 0.000 2.224 200 Y HA -0.268 4.279 4.550 -0.005 0.000 0.289 200 Y C 2.660 178.592 175.900 0.054 0.000 1.146 200 Y CA 2.250 60.233 58.100 -0.196 0.000 1.182 200 Y CB -0.104 38.109 38.460 -0.412 0.000 0.983 200 Y HN 0.242 nan 8.280 nan 0.000 0.524 201 Q N -0.021 119.821 119.800 0.070 0.000 2.096 201 Q HA -0.066 4.271 4.340 -0.006 0.000 0.197 201 Q C 1.107 177.091 176.000 -0.026 0.000 0.964 201 Q CA 1.695 57.518 55.803 0.032 0.000 0.838 201 Q CB 0.089 28.876 28.738 0.080 0.000 0.906 201 Q HN 0.396 nan 8.270 nan 0.000 0.444 202 N N -0.706 117.979 118.700 -0.025 0.000 2.187 202 N HA 0.255 4.991 4.740 -0.006 0.000 0.212 202 N C -0.077 175.406 175.510 -0.045 0.000 1.152 202 N CA 0.795 53.825 53.050 -0.033 0.000 0.872 202 N CB 1.380 39.855 38.487 -0.020 0.000 1.025 202 N HN 0.263 nan 8.380 nan 0.000 0.514 203 G N 0.503 109.271 108.800 -0.055 0.000 2.698 203 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.225 203 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.225 203 G C -0.257 174.585 174.900 -0.096 0.000 1.345 203 G CA -0.363 44.701 45.100 -0.059 0.000 0.871 203 G HN 0.363 nan 8.290 nan 0.000 0.540 204 V N -0.864 118.999 119.914 -0.084 0.000 3.036 204 V HA 0.888 5.005 4.120 -0.006 0.000 0.308 204 V C 0.337 176.412 176.094 -0.033 0.000 1.070 204 V CA 0.309 62.552 62.300 -0.095 0.000 1.056 204 V CB 1.572 33.383 31.823 -0.021 0.000 1.084 204 V HN 2.188 nan 8.190 nan 0.000 0.471 205 N N 0.737 119.441 118.700 0.006 0.000 3.316 205 N HA 0.368 5.105 4.740 -0.006 0.000 0.300 205 N C -0.029 175.475 175.510 -0.009 0.000 1.567 205 N CA -0.475 52.563 53.050 -0.021 0.000 0.821 205 N CB 0.395 38.845 38.487 -0.061 0.000 1.748 205 N HN 0.443 nan 8.380 nan 0.000 0.603 206 N N -1.395 117.256 118.700 -0.082 0.000 2.244 206 N HA -0.061 4.676 4.740 -0.006 0.000 0.183 206 N C 0.849 176.418 175.510 0.098 0.000 1.016 206 N CA 1.112 54.140 53.050 -0.037 0.000 0.866 206 N CB -0.263 38.179 38.487 -0.075 0.000 0.980 206 N HN 0.453 nan 8.380 nan 0.000 0.430 207 H N -1.088 118.033 119.070 0.085 0.000 2.363 207 H HA -0.045 4.507 4.556 -0.006 0.000 0.301 207 H C 1.585 176.996 175.328 0.139 0.000 1.074 207 H CA 0.856 56.981 56.048 0.128 0.000 1.354 207 H CB -0.789 29.046 29.762 0.121 0.000 1.397 207 H HN 0.300 nan 8.280 nan 0.000 0.516 208 Y N 1.259 121.638 120.300 0.131 0.000 2.070 208 Y HA -0.223 4.322 4.550 -0.008 0.000 0.280 208 Y C 2.546 178.438 175.900 -0.013 0.000 1.148 208 Y CA 1.459 59.598 58.100 0.065 0.000 1.125 208 Y CB -0.812 37.672 38.460 0.040 0.000 0.975 208 Y HN 0.023 nan 8.280 nan 0.000 0.492 209 I N 0.406 120.895 120.570 -0.134 0.000 2.145 209 I HA -0.417 3.749 4.170 -0.006 0.000 0.244 209 I C 2.060 178.056 176.117 -0.202 0.000 1.075 209 I CA 1.918 62.947 61.300 -0.452 0.000 1.332 209 I CB -0.456 37.279 38.000 -0.441 0.000 1.033 209 I HN 0.318 nan 8.210 nan 0.000 0.410 210 D N 0.112 120.487 120.400 -0.042 0.000 2.097 210 D HA -0.163 4.474 4.640 -0.006 0.000 0.195 210 D C 1.959 178.157 176.300 -0.170 0.000 0.989 210 D CA 1.046 55.079 54.000 0.054 0.000 0.827 210 D CB -0.337 40.622 40.800 0.265 0.000 0.966 210 D HN 0.155 nan 8.370 nan 0.000 0.456 211 L N -0.345 120.624 121.223 -0.424 0.000 1.994 211 L HA -0.105 4.232 4.340 -0.006 0.000 0.208 211 L C 2.143 178.757 176.870 -0.427 0.000 1.071 211 L CA 1.720 56.061 54.840 -0.832 0.000 0.745 211 L CB -0.977 40.672 42.059 -0.685 0.000 0.892 211 L HN 0.225 nan 8.230 nan 0.000 0.431 212 W N 0.436 121.409 121.300 -0.545 0.000 2.342 212 W HA -0.206 4.452 4.660 -0.004 0.000 0.297 212 W C 2.278 178.767 176.519 -0.050 0.000 1.213 212 W CA 1.560 58.736 57.345 -0.282 0.000 1.251 212 W CB 0.175 29.373 29.460 -0.437 0.000 1.136 212 W HN 0.137 nan 8.180 nan 0.000 0.526 213 E N -0.899 119.521 120.200 0.366 0.000 2.347 213 E HA -0.203 4.143 4.350 -0.006 0.000 0.196 213 E C 1.520 178.181 176.600 0.102 0.000 1.008 213 E CA 1.018 57.629 56.400 0.352 0.000 0.852 213 E CB -0.705 29.167 29.700 0.287 0.000 0.783 213 E HN 0.612 nan 8.360 nan 0.000 0.505 214 Y N -0.377 119.826 120.300 -0.162 0.000 2.243 214 Y HA -0.195 4.351 4.550 -0.006 0.000 0.293 214 Y C 1.766 177.511 175.900 -0.259 0.000 1.124 214 Y CA 1.240 59.190 58.100 -0.250 0.000 1.159 214 Y CB -0.312 37.856 38.460 -0.488 0.000 1.008 214 Y HN -0.092 nan 8.280 nan 0.000 0.527 215 Y N 0.399 120.554 120.300 -0.242 0.000 2.145 215 Y HA -0.156 4.390 4.550 -0.007 0.000 0.286 215 Y C 2.796 178.527 175.900 -0.282 0.000 1.145 215 Y CA 1.463 59.410 58.100 -0.254 0.000 1.148 215 Y CB -1.260 37.121 38.460 -0.131 0.000 0.981 215 Y HN 0.246 nan 8.280 nan 0.000 0.507 216 A N 0.371 123.059 122.820 -0.220 0.000 1.927 216 A HA -0.298 4.018 4.320 -0.006 0.000 0.220 216 A C 2.473 180.001 177.584 -0.094 0.000 1.185 216 A CA 2.436 54.327 52.037 -0.242 0.000 0.639 216 A CB -1.384 17.453 19.000 -0.271 0.000 0.820 216 A HN 0.457 nan 8.150 nan 0.000 0.451 217 A N -0.465 122.298 122.820 -0.096 0.000 1.902 217 A HA -0.088 4.228 4.320 -0.006 0.000 0.217 217 A C 2.112 179.637 177.584 -0.099 0.000 1.181 217 A CA 1.590 53.581 52.037 -0.077 0.000 0.623 217 A CB -0.594 18.348 19.000 -0.097 0.000 0.818 217 A HN 0.509 nan 8.150 nan 0.000 0.443 218 I N -0.256 120.212 120.570 -0.170 0.000 2.226 218 I HA -0.288 3.879 4.170 -0.006 0.000 0.245 218 I C 2.928 179.004 176.117 -0.068 0.000 1.100 218 I CA 1.122 62.339 61.300 -0.139 0.000 1.374 218 I CB -0.248 37.664 38.000 -0.147 0.000 1.057 218 I HN 0.363 nan 8.210 nan 0.000 0.413 219 A N 0.536 123.334 122.820 -0.036 0.000 1.841 219 A HA -0.219 4.098 4.320 -0.006 0.000 0.214 219 A C 2.201 179.826 177.584 0.069 0.000 1.195 219 A CA 1.697 53.739 52.037 0.010 0.000 0.611 219 A CB -0.765 18.236 19.000 0.002 0.000 0.835 219 A HN 0.445 nan 8.150 nan 0.000 0.443 220 E N -0.288 119.947 120.200 0.059 0.000 2.147 220 E HA -0.257 4.089 4.350 -0.006 0.000 0.199 220 E C 2.027 178.740 176.600 0.187 0.000 1.005 220 E CA 1.340 57.821 56.400 0.135 0.000 0.810 220 E CB -0.203 29.551 29.700 0.090 0.000 0.736 220 E HN 0.473 nan 8.360 nan 0.000 0.460 221 K N 0.813 121.264 120.400 0.085 0.000 2.062 221 K HA -0.147 4.170 4.320 -0.006 0.000 0.205 221 K C 1.568 178.195 176.600 0.045 0.000 1.051 221 K CA 1.118 57.436 56.287 0.052 0.000 0.941 221 K CB 0.033 32.533 32.500 0.001 0.000 0.719 221 K HN 0.029 nan 8.250 nan 0.000 0.440 222 D N 0.122 120.548 120.400 0.043 0.000 2.144 222 D HA -0.150 4.486 4.640 -0.006 0.000 0.200 222 D C 1.652 178.005 176.300 0.088 0.000 0.978 222 D CA 0.699 54.719 54.000 0.032 0.000 0.833 222 D CB -0.283 40.517 40.800 0.001 0.000 0.961 222 D HN 0.171 nan 8.370 nan 0.000 0.470 223 F N 2.028 121.982 119.950 0.006 0.000 2.069 223 F HA -0.157 4.368 4.527 -0.002 0.000 0.298 223 F C 2.287 178.105 175.800 0.031 0.000 1.113 223 F CA 1.489 59.507 58.000 0.029 0.000 1.214 223 F CB -0.126 38.900 39.000 0.043 0.000 0.978 223 F HN -0.227 nan 8.300 nan 0.000 0.474 224 R N 0.226 120.631 120.500 -0.158 0.000 2.091 224 R HA -0.191 4.146 4.340 -0.006 0.000 0.238 224 R C 1.821 178.000 176.300 -0.201 0.000 1.136 224 R CA 1.806 57.749 56.100 -0.263 0.000 0.959 224 R CB -0.725 29.555 30.300 -0.034 0.000 0.856 224 R HN 0.342 nan 8.270 nan 0.000 0.437 225 D N -0.331 120.006 120.400 -0.104 0.000 2.219 225 D HA -0.091 4.545 4.640 -0.006 0.000 0.205 225 D C 1.760 178.008 176.300 -0.087 0.000 0.970 225 D CA 0.715 54.670 54.000 -0.076 0.000 0.851 225 D CB 0.129 40.904 40.800 -0.042 0.000 0.943 225 D HN 0.006 nan 8.370 nan 0.000 0.488 226 V N 0.463 120.313 119.914 -0.107 0.000 2.446 226 V HA -0.136 3.980 4.120 -0.006 0.000 0.244 226 V C 2.297 178.335 176.094 -0.094 0.000 1.039 226 V CA 0.812 63.074 62.300 -0.062 0.000 1.045 226 V CB -0.173 31.651 31.823 0.002 0.000 0.681 226 V HN 0.188 nan 8.190 nan 0.000 0.459 227 M N -0.079 119.373 119.600 -0.246 0.000 2.106 227 M HA -0.183 4.293 4.480 -0.006 0.000 0.259 227 M C 1.631 177.863 176.300 -0.114 0.000 1.068 227 M CA 1.639 56.803 55.300 -0.226 0.000 1.100 227 M CB -1.238 31.104 32.600 -0.431 0.000 1.351 227 M HN 0.307 nan 8.290 nan 0.000 0.404 228 D N -0.000 120.328 120.400 -0.119 0.000 2.363 228 D HA -0.031 4.606 4.640 -0.006 0.000 0.226 228 D C 1.158 177.421 176.300 -0.062 0.000 1.020 228 D CA 0.575 54.528 54.000 -0.078 0.000 0.892 228 D CB 0.035 40.790 40.800 -0.074 0.000 0.900 228 D HN 0.520 nan 8.370 nan 0.000 0.531 229 Q N -0.423 119.342 119.800 -0.059 0.000 2.086 229 Q HA 0.250 4.586 4.340 -0.006 0.000 0.220 229 Q C 1.516 177.480 176.000 -0.061 0.000 0.792 229 Q CA -0.184 55.576 55.803 -0.072 0.000 1.062 229 Q CB 1.086 29.766 28.738 -0.097 0.000 1.198 229 Q HN 0.168 nan 8.270 nan 0.000 0.466 230 I N 0.996 121.579 120.570 0.021 0.000 2.502 230 I HA -0.312 3.854 4.170 -0.006 0.000 0.258 230 I C 1.633 177.818 176.117 0.112 0.000 1.172 230 I CA 1.180 62.572 61.300 0.155 0.000 1.430 230 I CB 0.251 38.353 38.000 0.170 0.000 1.086 230 I HN 0.094 nan 8.210 nan 0.000 0.440 231 K N 0.187 120.590 120.400 0.006 0.000 2.280 231 K HA -0.116 4.200 4.320 -0.006 0.000 0.202 231 K C 1.966 178.513 176.600 -0.089 0.000 1.047 231 K CA 1.613 57.895 56.287 -0.007 0.000 0.942 231 K CB -0.548 31.938 32.500 -0.022 0.000 0.739 231 K HN 0.507 nan 8.250 nan 0.000 0.457 232 V N -1.244 118.515 119.914 -0.259 0.000 2.867 232 V HA -0.083 4.034 4.120 -0.006 0.000 0.260 232 V C 0.918 176.742 176.094 -0.450 0.000 1.099 232 V CA 0.822 62.877 62.300 -0.408 0.000 1.122 232 V CB -0.974 30.493 31.823 -0.594 0.000 0.708 232 V HN -0.113 nan 8.190 nan 0.000 0.490 233 F N 1.874 121.792 119.950 -0.053 0.000 2.377 233 F HA 0.624 5.148 4.527 -0.005 0.000 0.328 233 F C 1.215 176.986 175.800 -0.048 0.000 1.094 233 F CA -0.448 57.516 58.000 -0.061 0.000 1.093 233 F CB 1.016 39.987 39.000 -0.048 0.000 1.214 233 F HN 0.130 nan 8.300 nan 0.000 0.518 234 S N 1.773 117.553 115.700 0.134 0.000 2.563 234 S HA -0.031 4.435 4.470 -0.006 0.000 0.269 234 S C 1.032 175.664 174.600 0.055 0.000 1.364 234 S CA -0.539 57.687 58.200 0.043 0.000 1.010 234 S CB 0.383 63.580 63.200 -0.006 0.000 0.877 234 S HN 0.612 nan 8.310 nan 0.000 0.549 235 I N 1.539 122.126 120.570 0.029 0.000 2.439 235 I HA 0.014 4.181 4.170 -0.006 0.000 0.251 235 I C 1.971 178.093 176.117 0.009 0.000 1.139 235 I CA 1.242 62.566 61.300 0.040 0.000 1.438 235 I CB -1.182 36.841 38.000 0.039 0.000 1.085 235 I HN 0.834 nan 8.210 nan 0.000 0.427 236 E N 0.610 120.803 120.200 -0.011 0.000 2.208 236 E HA -0.012 4.334 4.350 -0.006 0.000 0.193 236 E C 2.132 178.702 176.600 -0.051 0.000 0.988 236 E CA 1.176 57.555 56.400 -0.035 0.000 0.828 236 E CB -0.510 29.170 29.700 -0.035 0.000 0.763 236 E HN 0.519 nan 8.360 nan 0.000 0.478 237 A N 0.479 123.281 122.820 -0.031 0.000 2.081 237 A HA -0.065 4.251 4.320 -0.006 0.000 0.214 237 A C 1.944 179.484 177.584 -0.073 0.000 1.158 237 A CA 0.482 52.495 52.037 -0.040 0.000 0.724 237 A CB -0.134 18.848 19.000 -0.030 0.000 0.826 237 A HN 0.122 nan 8.150 nan 0.000 0.463 238 Q N 0.106 119.882 119.800 -0.040 0.000 1.985 238 Q HA -0.156 4.180 4.340 -0.006 0.000 0.207 238 Q C -0.572 175.329 176.000 -0.164 0.000 0.996 238 Q CA 2.238 58.031 55.803 -0.018 0.000 0.851 238 Q CB -1.030 27.766 28.738 0.097 0.000 0.921 238 Q HN 0.505 nan 8.270 nan 0.000 0.418 239 P HA -0.167 nan 4.420 nan 0.000 0.218 239 P C 1.021 178.199 177.300 -0.204 0.000 1.148 239 P CA 1.233 63.999 63.100 -0.556 0.000 0.822 239 P CB -0.054 31.108 31.700 -0.897 0.000 0.784 240 I N -0.524 119.950 120.570 -0.159 0.000 2.163 240 I HA -0.213 3.953 4.170 -0.006 0.000 0.243 240 I C 2.571 178.562 176.117 -0.209 0.000 1.085 240 I CA 1.563 62.778 61.300 -0.141 0.000 1.347 240 I CB -0.801 37.138 38.000 -0.102 0.000 1.044 240 I HN -0.168 nan 8.210 nan 0.000 0.408 241 I N -0.369 120.100 120.570 -0.169 0.000 2.406 241 I HA -0.212 3.954 4.170 -0.006 0.000 0.249 241 I C 2.461 178.543 176.117 -0.059 0.000 1.122 241 I CA 0.907 62.104 61.300 -0.171 0.000 1.431 241 I CB -0.283 37.534 38.000 -0.306 0.000 1.087 241 I HN 0.229 nan 8.210 nan 0.000 0.424 242 E N 1.019 121.213 120.200 -0.010 0.000 2.049 242 E HA -0.296 4.050 4.350 -0.006 0.000 0.198 242 E C 2.156 178.826 176.600 0.117 0.000 1.007 242 E CA 1.607 58.061 56.400 0.091 0.000 0.809 242 E CB -0.085 29.685 29.700 0.116 0.000 0.749 242 E HN 0.281 nan 8.360 nan 0.000 0.450 243 L N 0.840 122.098 121.223 0.059 0.000 1.970 243 L HA -0.154 4.182 4.340 -0.006 0.000 0.212 243 L C 2.301 179.217 176.870 0.077 0.000 1.071 243 L CA 2.481 57.378 54.840 0.095 0.000 0.751 243 L CB -1.129 41.006 42.059 0.126 0.000 0.889 243 L HN 0.206 nan 8.230 nan 0.000 0.432 244 A N -0.507 122.299 122.820 -0.024 0.000 1.927 244 A HA -0.239 4.077 4.320 -0.006 0.000 0.220 244 A C 2.433 180.122 177.584 0.174 0.000 1.185 244 A CA 2.581 54.632 52.037 0.024 0.000 0.639 244 A CB -1.338 17.531 19.000 -0.218 0.000 0.820 244 A HN 0.661 nan 8.150 nan 0.000 0.451 245 A N -1.314 121.605 122.820 0.164 0.000 1.872 245 A HA -0.088 4.228 4.320 -0.006 0.000 0.214 245 A C 2.239 179.937 177.584 0.189 0.000 1.187 245 A CA 1.449 53.642 52.037 0.260 0.000 0.614 245 A CB -0.439 18.807 19.000 0.410 0.000 0.826 245 A HN 0.337 nan 8.150 nan 0.000 0.442 246 R N -0.107 120.515 120.500 0.204 0.000 2.096 246 R HA -0.016 4.320 4.340 -0.006 0.000 0.235 246 R C 1.925 178.230 176.300 0.008 0.000 1.127 246 R CA 1.249 57.392 56.100 0.071 0.000 0.968 246 R CB -0.859 29.541 30.300 0.165 0.000 0.861 246 R HN 0.671 nan 8.270 nan 0.000 0.440 247 I N -0.789 119.822 120.570 0.067 0.000 2.286 247 I HA -0.315 3.852 4.170 -0.006 0.000 0.248 247 I C 1.902 178.032 176.117 0.022 0.000 1.115 247 I CA 1.347 62.663 61.300 0.027 0.000 1.392 247 I CB -0.272 37.751 38.000 0.038 0.000 1.065 247 I HN 0.133 nan 8.210 nan 0.000 0.418 248 Y N 0.057 120.336 120.300 -0.034 0.000 2.365 248 Y HA -0.100 4.449 4.550 -0.001 0.000 0.293 248 Y C 2.419 178.272 175.900 -0.078 0.000 1.119 248 Y CA 0.767 58.856 58.100 -0.019 0.000 1.203 248 Y CB 0.285 38.801 38.460 0.093 0.000 1.026 248 Y HN -0.003 nan 8.280 nan 0.000 0.549 249 I N 0.287 120.814 120.570 -0.071 0.000 2.286 249 I HA -0.261 3.905 4.170 -0.006 0.000 0.248 249 I C 2.190 178.215 176.117 -0.153 0.000 1.115 249 I CA 1.464 62.632 61.300 -0.220 0.000 1.392 249 I CB -0.992 36.650 38.000 -0.597 0.000 1.065 249 I HN 0.252 nan 8.210 nan 0.000 0.418 250 E N 1.186 121.302 120.200 -0.139 0.000 2.219 250 E HA -0.201 4.145 4.350 -0.006 0.000 0.198 250 E C 2.141 178.668 176.600 -0.122 0.000 0.998 250 E CA 0.989 57.320 56.400 -0.115 0.000 0.818 250 E CB -0.391 29.245 29.700 -0.106 0.000 0.741 250 E HN 0.484 nan 8.360 nan 0.000 0.477 251 I N -0.101 120.377 120.570 -0.153 0.000 2.530 251 I HA -0.275 3.891 4.170 -0.006 0.000 0.257 251 I C 1.923 178.014 176.117 -0.045 0.000 1.179 251 I CA 0.697 61.902 61.300 -0.159 0.000 1.440 251 I CB -0.121 37.709 38.000 -0.284 0.000 1.087 251 I HN 0.203 nan 8.210 nan 0.000 0.440 252 L N -0.225 121.001 121.223 0.005 0.000 2.095 252 L HA -0.163 4.173 4.340 -0.006 0.000 0.204 252 L C 2.051 178.992 176.870 0.119 0.000 1.080 252 L CA 1.078 56.013 54.840 0.158 0.000 0.759 252 L CB -0.522 41.621 42.059 0.140 0.000 0.914 252 L HN 0.212 nan 8.230 nan 0.000 0.439 253 D N -0.225 120.181 120.400 0.009 0.000 2.178 253 D HA -0.151 4.486 4.640 -0.006 0.000 0.202 253 D C 2.095 178.327 176.300 -0.112 0.000 0.974 253 D CA 0.795 54.767 54.000 -0.047 0.000 0.841 253 D CB 0.115 40.885 40.800 -0.051 0.000 0.953 253 D HN 0.260 nan 8.370 nan 0.000 0.478 254 E N 0.625 120.753 120.200 -0.120 0.000 2.031 254 E HA -0.109 4.237 4.350 -0.006 0.000 0.193 254 E C 2.470 178.964 176.600 -0.177 0.000 0.994 254 E CA 0.406 56.705 56.400 -0.169 0.000 0.800 254 E CB -0.435 29.147 29.700 -0.197 0.000 0.752 254 E HN 0.151 nan 8.360 nan 0.000 0.447 255 V N 1.370 121.207 119.914 -0.128 0.000 2.392 255 V HA -0.261 3.856 4.120 -0.006 0.000 0.249 255 V C 2.452 178.225 176.094 -0.535 0.000 1.059 255 V CA 1.787 63.969 62.300 -0.196 0.000 1.051 255 V CB -0.455 31.386 31.823 0.031 0.000 0.658 255 V HN 0.183 nan 8.190 nan 0.000 0.455 256 R N -0.350 119.805 120.500 -0.575 0.000 2.081 256 R HA -0.168 4.168 4.340 -0.006 0.000 0.235 256 R C 2.405 178.407 176.300 -0.497 0.000 1.131 256 R CA 1.610 57.230 56.100 -0.800 0.000 0.960 256 R CB -0.288 29.756 30.300 -0.425 0.000 0.856 256 R HN 0.618 nan 8.270 nan 0.000 0.436 257 Q N -0.387 119.234 119.800 -0.297 0.000 2.224 257 Q HA -0.012 4.325 4.340 -0.006 0.000 0.203 257 Q C 1.533 177.424 176.000 -0.180 0.000 0.970 257 Q CA 1.111 56.796 55.803 -0.198 0.000 0.865 257 Q CB 0.158 28.803 28.738 -0.156 0.000 0.922 257 Q HN 0.295 nan 8.270 nan 0.000 0.445 258 A N 1.425 124.119 122.820 -0.209 0.000 2.276 258 A HA -0.013 4.303 4.320 -0.006 0.000 0.212 258 A C -0.121 177.381 177.584 -0.138 0.000 1.230 258 A CA -0.252 51.699 52.037 -0.144 0.000 0.844 258 A CB -0.170 18.762 19.000 -0.114 0.000 0.860 258 A HN 0.375 nan 8.150 nan 0.000 0.486 259 N N -0.664 117.913 118.700 -0.204 0.000 2.705 259 N HA -0.271 4.466 4.740 -0.006 0.000 0.255 259 N C -0.571 174.945 175.510 0.010 0.000 1.008 259 N CA 1.379 54.367 53.050 -0.104 0.000 0.742 259 N CB -2.317 36.177 38.487 0.012 0.000 0.906 259 N HN 0.673 nan 8.380 nan 0.000 0.541 260 Y N -3.632 116.564 120.300 -0.172 0.000 3.721 260 Y HA -0.307 4.243 4.550 0.001 0.000 0.218 260 Y C 1.392 177.262 175.900 -0.050 0.000 1.188 260 Y CA 1.205 59.196 58.100 -0.182 0.000 1.607 260 Y CB -2.538 35.824 38.460 -0.163 0.000 1.496 260 Y HN 0.417 nan 8.280 nan 0.000 0.626 261 T N -0.053 114.527 114.554 0.043 0.000 2.908 261 T HA 0.184 4.530 4.350 -0.006 0.000 0.325 261 T C 0.703 175.424 174.700 0.035 0.000 1.092 261 T CA 0.132 62.258 62.100 0.044 0.000 1.125 261 T CB 0.448 69.343 68.868 0.046 0.000 1.016 261 T HN 0.306 nan 8.240 nan 0.000 0.550 262 L N 4.164 125.354 121.223 -0.056 0.000 3.014 262 L HA 0.361 4.698 4.340 -0.006 0.000 0.263 262 L C 0.879 177.510 176.870 -0.398 0.000 1.207 262 L CA 0.201 54.942 54.840 -0.165 0.000 1.017 262 L CB 0.152 42.087 42.059 -0.206 0.000 1.360 262 L HN 0.726 nan 8.230 nan 0.000 0.560 263 H N -0.053 119.052 119.070 0.058 0.000 2.665 263 H HA 0.440 4.991 4.556 -0.008 0.000 0.248 263 H C -0.629 174.733 175.328 0.057 0.000 1.175 263 H CA 0.038 56.114 56.048 0.047 0.000 0.952 263 H CB 0.707 30.443 29.762 -0.044 0.000 1.883 263 H HN 0.368 nan 8.280 nan 0.000 0.623 264 E N 0.019 120.291 120.200 0.121 0.000 2.431 264 E HA 0.228 4.574 4.350 -0.006 0.000 0.287 264 E C -0.831 175.829 176.600 0.100 0.000 1.032 264 E CA -0.837 55.628 56.400 0.109 0.000 0.839 264 E CB 1.871 31.633 29.700 0.104 0.000 1.218 264 E HN -0.045 nan 8.360 nan 0.000 0.424 265 R N 1.941 122.500 120.500 0.099 0.000 2.446 265 R HA 0.143 4.480 4.340 -0.006 0.000 0.314 265 R C 0.404 176.787 176.300 0.139 0.000 1.003 265 R CA -0.167 55.994 56.100 0.102 0.000 1.018 265 R CB 0.300 30.651 30.300 0.086 0.000 0.945 265 R HN 0.497 nan 8.270 nan 0.000 0.419 266 V N 3.237 123.214 119.914 0.104 0.000 3.133 266 V HA 0.612 4.728 4.120 -0.006 0.000 0.305 266 V C -0.288 175.876 176.094 0.117 0.000 1.084 266 V CA -0.399 61.948 62.300 0.079 0.000 1.089 266 V CB 0.847 32.641 31.823 -0.048 0.000 1.073 266 V HN 0.676 nan 8.190 nan 0.000 0.477 267 F N 0.120 120.027 119.950 -0.072 0.000 2.645 267 F HA 0.827 5.342 4.527 -0.020 0.000 0.310 267 F C -1.048 174.688 175.800 -0.106 0.000 1.102 267 F CA -1.366 56.575 58.000 -0.098 0.000 0.952 267 F CB 1.564 40.515 39.000 -0.082 0.000 1.326 267 F HN 0.372 nan 8.300 nan 0.000 0.456 268 V N 2.614 122.458 119.914 -0.116 0.000 2.318 268 V HA 0.235 4.351 4.120 -0.006 0.000 0.271 268 V C -0.181 175.920 176.094 0.011 0.000 1.030 268 V CA -0.791 61.405 62.300 -0.174 0.000 0.844 268 V CB 0.564 32.291 31.823 -0.159 0.000 1.015 268 V HN 0.837 nan 8.190 nan 0.000 0.460 269 E N 3.899 124.111 120.200 0.020 0.000 2.436 269 E HA -0.011 4.335 4.350 -0.006 0.000 0.262 269 E C 0.966 177.583 176.600 0.028 0.000 1.063 269 E CA -0.348 56.174 56.400 0.204 0.000 0.944 269 E CB 1.017 30.840 29.700 0.206 0.000 0.950 269 E HN 0.534 nan 8.360 nan 0.000 0.444 270 K N 1.478 121.890 120.400 0.021 0.000 2.160 270 K HA -0.271 4.045 4.320 -0.006 0.000 0.206 270 K C 2.109 178.670 176.600 -0.064 0.000 1.047 270 K CA 1.577 57.829 56.287 -0.059 0.000 0.930 270 K CB 0.000 32.511 32.500 0.018 0.000 0.720 270 K HN 0.394 nan 8.250 nan 0.000 0.450 271 R N 1.354 121.848 120.500 -0.011 0.000 2.081 271 R HA -0.060 4.277 4.340 -0.006 0.000 0.235 271 R C 1.741 178.028 176.300 -0.021 0.000 1.131 271 R CA 1.704 57.803 56.100 -0.001 0.000 0.960 271 R CB -0.068 30.237 30.300 0.008 0.000 0.856 271 R HN 0.150 nan 8.270 nan 0.000 0.436 272 K N 0.277 120.647 120.400 -0.050 0.000 2.025 272 K HA -0.116 4.200 4.320 -0.006 0.000 0.207 272 K C 2.032 178.583 176.600 -0.082 0.000 1.049 272 K CA 1.613 57.864 56.287 -0.060 0.000 0.933 272 K CB -0.144 32.305 32.500 -0.085 0.000 0.714 272 K HN 0.164 nan 8.250 nan 0.000 0.438 273 K N 0.586 120.874 120.400 -0.188 0.000 2.059 273 K HA -0.214 4.102 4.320 -0.006 0.000 0.212 273 K C 2.234 178.725 176.600 -0.182 0.000 1.050 273 K CA 1.727 57.797 56.287 -0.361 0.000 0.927 273 K CB -0.276 31.697 32.500 -0.879 0.000 0.714 273 K HN 0.160 nan 8.250 nan 0.000 0.447 274 A N 1.671 124.455 122.820 -0.060 0.000 1.930 274 A HA -0.200 4.116 4.320 -0.006 0.000 0.217 274 A C 2.064 179.787 177.584 0.232 0.000 1.175 274 A CA 1.594 53.759 52.037 0.212 0.000 0.627 274 A CB -0.393 18.723 19.000 0.193 0.000 0.815 274 A HN 0.259 nan 8.150 nan 0.000 0.443 275 K N -0.298 120.171 120.400 0.115 0.000 2.063 275 K HA -0.136 4.181 4.320 -0.006 0.000 0.208 275 K C 1.817 178.517 176.600 0.166 0.000 1.048 275 K CA 1.677 58.030 56.287 0.110 0.000 0.928 275 K CB -0.296 32.231 32.500 0.044 0.000 0.713 275 K HN 0.496 nan 8.250 nan 0.000 0.442 276 L N -0.168 121.139 121.223 0.140 0.000 2.131 276 L HA -0.073 4.264 4.340 -0.006 0.000 0.206 276 L C 2.339 179.331 176.870 0.202 0.000 1.087 276 L CA 0.738 55.660 54.840 0.138 0.000 0.767 276 L CB -0.414 41.697 42.059 0.088 0.000 0.917 276 L HN 0.178 nan 8.230 nan 0.000 0.441 277 F N 0.254 120.277 119.950 0.122 0.000 2.192 277 F HA -0.333 4.189 4.527 -0.009 0.000 0.301 277 F C 2.594 178.477 175.800 0.137 0.000 1.079 277 F CA 1.917 60.003 58.000 0.144 0.000 1.303 277 F CB -0.072 39.061 39.000 0.222 0.000 1.024 277 F HN 0.140 nan 8.300 nan 0.000 0.494 278 H N -0.031 119.035 119.070 -0.007 0.000 2.333 278 H HA -0.073 4.480 4.556 -0.004 0.000 0.302 278 H C 2.148 177.421 175.328 -0.092 0.000 1.075 278 H CA 2.237 58.218 56.048 -0.112 0.000 1.348 278 H CB -0.220 29.552 29.762 0.016 0.000 1.393 278 H HN 0.381 nan 8.280 nan 0.000 0.509 279 E N -0.093 120.128 120.200 0.034 0.000 2.085 279 E HA -0.155 4.191 4.350 -0.006 0.000 0.194 279 E C 2.214 178.791 176.600 -0.037 0.000 0.994 279 E CA 1.522 57.922 56.400 0.000 0.000 0.801 279 E CB 0.028 29.770 29.700 0.070 0.000 0.743 279 E HN 0.547 nan 8.360 nan 0.000 0.453 280 I N 0.746 121.311 120.570 -0.008 0.000 2.235 280 I HA -0.200 3.966 4.170 -0.006 0.000 0.241 280 I C 2.261 178.407 176.117 0.047 0.000 1.085 280 I CA 0.711 62.050 61.300 0.065 0.000 1.378 280 I CB -0.250 37.808 38.000 0.097 0.000 1.076 280 I HN 0.063 nan 8.210 nan 0.000 0.415 281 N N 0.843 119.409 118.700 -0.223 0.000 2.192 281 N HA -0.227 4.510 4.740 -0.006 0.000 0.188 281 N C 1.949 177.345 175.510 -0.190 0.000 1.013 281 N CA 1.804 54.654 53.050 -0.333 0.000 0.863 281 N CB -0.064 37.910 38.487 -0.855 0.000 0.990 281 N HN 0.370 nan 8.380 nan 0.000 0.430 282 S N -0.304 115.244 115.700 -0.253 0.000 2.453 282 S HA -0.112 4.354 4.470 -0.006 0.000 0.231 282 S C 1.163 175.688 174.600 -0.124 0.000 1.005 282 S CA 0.701 58.749 58.200 -0.252 0.000 0.949 282 S CB -0.277 62.704 63.200 -0.365 0.000 0.774 282 S HN 0.562 nan 8.310 nan 0.000 0.510 283 K N -0.600 119.755 120.400 -0.075 0.000 2.576 283 K HA 0.335 4.651 4.320 -0.006 0.000 0.209 283 K C -0.884 175.585 176.600 -0.218 0.000 1.049 283 K CA -0.690 55.523 56.287 -0.124 0.000 1.140 283 K CB -0.130 32.281 32.500 -0.148 0.000 0.871 283 K HN 0.387 nan 8.250 nan 0.000 0.479 284 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 284 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 284 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 284 Y CB 0.000 38.422 38.460 -0.064 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758