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 1jop_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIISSLTNPN FKVGLPKVIA EVCDYLNTLD LNALENGRHD INDQIYMNVM DATA SEQUENCE EPXXXXXXXX KAELHHEYLD VQVLIRGTEN IEVGATYPNL SKYEDYNEAD DATA SEQUENCE DYQLCADIDD KFTVTMKPKM FAVFYPYEPH KPCCVXXXXX XXIKKLVVKV DATA SEQUENCE PVKLI 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 0.000 176.453 176.300 0.254 0.000 1.140 1 M CA 0.000 55.548 55.300 0.414 0.000 0.988 1 M CB 0.000 32.851 32.600 0.418 0.000 1.302 2 I N 4.907 125.534 120.570 0.095 0.000 2.509 2 I HA 0.648 4.816 4.170 -0.003 0.000 0.293 2 I C -1.038 174.948 176.117 -0.218 0.000 1.020 2 I CA -0.857 60.432 61.300 -0.018 0.000 1.088 2 I CB 2.053 40.063 38.000 0.017 0.000 1.267 2 I HN 0.675 nan 8.210 nan 0.000 0.430 3 I N 4.249 124.675 120.570 -0.240 0.000 2.722 3 I HA 0.599 4.767 4.170 -0.003 0.000 0.295 3 I C -0.180 175.677 176.117 -0.434 0.000 1.161 3 I CA -0.202 60.873 61.300 -0.376 0.000 1.032 3 I CB 2.280 40.179 38.000 -0.168 0.000 1.244 3 I HN 0.705 nan 8.210 nan 0.000 0.421 4 S N 2.851 118.157 115.700 -0.657 0.000 2.682 4 S HA 0.598 5.066 4.470 -0.003 0.000 0.280 4 S C -1.946 172.340 174.600 -0.523 0.000 1.207 4 S CA -0.398 57.445 58.200 -0.596 0.000 0.987 4 S CB 1.441 64.194 63.200 -0.744 0.000 1.263 4 S HN 0.744 nan 8.310 nan 0.000 0.494 5 S N 0.374 115.968 115.700 -0.177 0.000 2.572 5 S HA 0.542 5.010 4.470 -0.003 0.000 0.274 5 S C 0.132 174.799 174.600 0.112 0.000 1.150 5 S CA -0.658 57.578 58.200 0.060 0.000 0.944 5 S CB 1.151 64.364 63.200 0.023 0.000 1.071 5 S HN 0.632 nan 8.310 nan 0.000 0.479 6 L N 3.397 124.625 121.223 0.010 0.000 2.551 6 L HA 0.036 4.374 4.340 -0.003 0.000 0.228 6 L C 2.231 179.077 176.870 -0.041 0.000 1.153 6 L CA 0.734 55.388 54.840 -0.310 0.000 0.851 6 L CB -0.411 41.478 42.059 -0.283 0.000 0.959 6 L HN 0.689 nan 8.230 nan 0.000 0.451 7 T N -0.677 113.903 114.554 0.043 0.000 2.942 7 T HA -0.024 4.324 4.350 -0.003 0.000 0.265 7 T C 0.869 175.671 174.700 0.169 0.000 1.062 7 T CA 0.246 62.398 62.100 0.087 0.000 1.139 7 T CB -0.216 68.683 68.868 0.052 0.000 0.883 7 T HN 0.423 nan 8.240 nan 0.000 0.468 8 N N 1.785 120.625 118.700 0.234 0.000 2.416 8 N HA 0.031 4.769 4.740 -0.003 0.000 0.246 8 N C -1.945 173.721 175.510 0.261 0.000 1.260 8 N CA -1.116 52.079 53.050 0.241 0.000 0.897 8 N CB 0.819 39.447 38.487 0.235 0.000 1.110 8 N HN 0.114 nan 8.380 nan 0.000 0.439 9 P HA -0.044 nan 4.420 nan 0.000 0.216 9 P C 0.283 177.551 177.300 -0.054 0.000 1.153 9 P CA 1.229 64.348 63.100 0.032 0.000 0.844 9 P CB 0.298 32.010 31.700 0.019 0.000 0.787 10 N N -0.687 118.014 118.700 0.001 0.000 2.214 10 N HA 0.049 4.787 4.740 -0.003 0.000 0.214 10 N C 0.915 176.447 175.510 0.036 0.000 1.132 10 N CA -0.203 52.823 53.050 -0.040 0.000 0.856 10 N CB -0.432 38.047 38.487 -0.012 0.000 1.020 10 N HN 0.097 nan 8.380 nan 0.000 0.509 11 F N 1.619 121.618 119.950 0.081 0.000 2.386 11 F HA -0.210 4.316 4.527 -0.002 0.000 0.294 11 F C 1.293 177.186 175.800 0.155 0.000 1.037 11 F CA 1.024 59.112 58.000 0.145 0.000 1.480 11 F CB -0.366 38.748 39.000 0.190 0.000 1.128 11 F HN -0.083 nan 8.300 nan 0.000 0.600 12 K N -0.036 120.316 120.400 -0.081 0.000 2.402 12 K HA 0.268 4.586 4.320 -0.003 0.000 0.203 12 K C -0.139 176.484 176.600 0.038 0.000 1.077 12 K CA 0.050 56.312 56.287 -0.042 0.000 1.051 12 K CB 0.609 32.906 32.500 -0.339 0.000 0.907 12 K HN 0.087 nan 8.250 nan 0.000 0.554 13 V N 1.193 121.130 119.914 0.038 0.000 2.521 13 V HA 0.160 4.278 4.120 -0.003 0.000 0.286 13 V C 1.222 177.362 176.094 0.076 0.000 1.034 13 V CA 1.337 63.660 62.300 0.039 0.000 1.045 13 V CB 0.706 32.547 31.823 0.030 0.000 0.974 13 V HN 0.719 nan 8.190 nan 0.000 0.480 14 G N 4.258 113.099 108.800 0.068 0.000 2.268 14 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.240 14 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.240 14 G C 0.156 175.124 174.900 0.113 0.000 1.010 14 G CA 0.054 45.204 45.100 0.084 0.000 0.618 14 G HN 0.570 nan 8.290 nan 0.000 0.516 15 L N 2.789 124.098 121.223 0.142 0.000 2.417 15 L HA 0.467 4.805 4.340 -0.003 0.000 0.268 15 L C -1.281 175.665 176.870 0.126 0.000 1.158 15 L CA -1.786 53.156 54.840 0.171 0.000 0.819 15 L CB 0.376 42.574 42.059 0.230 0.000 1.112 15 L HN 0.083 nan 8.230 nan 0.000 0.458 16 P HA 0.232 nan 4.420 nan 0.000 0.278 16 P C -0.313 177.030 177.300 0.072 0.000 1.258 16 P CA -0.761 62.394 63.100 0.093 0.000 0.811 16 P CB 1.000 32.762 31.700 0.104 0.000 1.063 17 K N 0.297 120.729 120.400 0.053 0.000 2.044 17 K HA -0.095 4.224 4.320 -0.003 0.000 0.210 17 K C 1.795 178.414 176.600 0.030 0.000 1.049 17 K CA 1.402 57.712 56.287 0.038 0.000 0.927 17 K CB -1.175 31.341 32.500 0.026 0.000 0.713 17 K HN 0.104 nan 8.250 nan 0.000 0.443 18 V N 2.186 122.116 119.914 0.027 0.000 2.295 18 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 18 V C 2.354 178.448 176.094 -0.001 0.000 1.049 18 V CA 1.695 63.999 62.300 0.007 0.000 1.024 18 V CB -0.519 31.308 31.823 0.006 0.000 0.648 18 V HN 0.272 nan 8.190 nan 0.000 0.447 19 I N 0.432 121.007 120.570 0.008 0.000 2.163 19 I HA -0.199 3.970 4.170 -0.003 0.000 0.240 19 I C 2.758 178.861 176.117 -0.022 0.000 1.081 19 I CA 1.443 62.729 61.300 -0.023 0.000 1.353 19 I CB -0.703 37.297 38.000 0.000 0.000 1.054 19 I HN 0.287 nan 8.210 nan 0.000 0.407 20 A N 0.587 123.434 122.820 0.045 0.000 1.917 20 A HA -0.269 4.050 4.320 -0.003 0.000 0.219 20 A C 2.182 179.808 177.584 0.069 0.000 1.182 20 A CA 1.918 54.013 52.037 0.097 0.000 0.633 20 A CB -0.738 18.327 19.000 0.109 0.000 0.819 20 A HN 0.460 nan 8.150 nan 0.000 0.448 21 E N -0.840 119.383 120.200 0.038 0.000 2.171 21 E HA -0.141 4.207 4.350 -0.003 0.000 0.197 21 E C 1.789 178.412 176.600 0.039 0.000 0.997 21 E CA 1.393 57.812 56.400 0.032 0.000 0.810 21 E CB -0.146 29.558 29.700 0.007 0.000 0.738 21 E HN 0.447 nan 8.360 nan 0.000 0.467 22 V N -0.447 119.472 119.914 0.009 0.000 2.949 22 V HA -0.131 3.987 4.120 -0.003 0.000 0.245 22 V C 2.072 178.168 176.094 0.002 0.000 1.086 22 V CA 0.659 62.968 62.300 0.016 0.000 1.097 22 V CB 0.272 32.069 31.823 -0.043 0.000 0.762 22 V HN 0.420 nan 8.190 nan 0.000 0.470 23 C N 0.202 119.444 119.300 -0.098 0.000 2.419 23 C HA -0.127 4.331 4.460 -0.003 0.000 0.281 23 C C 2.452 177.404 174.990 -0.063 0.000 1.336 23 C CA 0.790 59.663 59.018 -0.243 0.000 1.770 23 C CB -0.868 26.547 27.740 -0.543 0.000 1.929 23 C HN 0.585 nan 8.230 nan 0.000 0.509 24 D N -0.500 119.955 120.400 0.093 0.000 2.084 24 D HA -0.137 4.502 4.640 -0.003 0.000 0.194 24 D C 1.705 178.054 176.300 0.083 0.000 0.990 24 D CA 1.270 55.345 54.000 0.125 0.000 0.826 24 D CB -0.558 40.314 40.800 0.121 0.000 0.971 24 D HN 0.593 nan 8.370 nan 0.000 0.453 25 Y N 1.861 122.146 120.300 -0.025 0.000 2.053 25 Y HA -0.248 4.300 4.550 -0.003 0.000 0.277 25 Y C 2.244 178.112 175.900 -0.052 0.000 1.159 25 Y CA 1.573 59.653 58.100 -0.033 0.000 1.125 25 Y CB -0.731 37.706 38.460 -0.038 0.000 0.969 25 Y HN -0.071 nan 8.280 nan 0.000 0.492 26 L N 0.411 121.562 121.223 -0.119 0.000 2.197 26 L HA -0.310 4.028 4.340 -0.003 0.000 0.215 26 L C 1.860 178.590 176.870 -0.232 0.000 1.095 26 L CA 1.544 56.236 54.840 -0.248 0.000 0.764 26 L CB -0.703 41.251 42.059 -0.174 0.000 0.897 26 L HN 0.313 nan 8.230 nan 0.000 0.436 27 N N -1.144 117.467 118.700 -0.148 0.000 2.412 27 N HA -0.043 4.695 4.740 -0.003 0.000 0.184 27 N C 1.471 176.922 175.510 -0.098 0.000 1.101 27 N CA 0.646 53.641 53.050 -0.092 0.000 0.881 27 N CB 0.213 38.697 38.487 -0.005 0.000 0.969 27 N HN 0.147 nan 8.380 nan 0.000 0.459 28 T N 0.546 115.006 114.554 -0.156 0.000 3.215 28 T HA 0.208 4.556 4.350 -0.003 0.000 0.254 28 T C 0.393 174.983 174.700 -0.183 0.000 1.149 28 T CA 0.421 62.428 62.100 -0.154 0.000 1.042 28 T CB 0.064 68.816 68.868 -0.192 0.000 0.966 28 T HN 0.048 nan 8.240 nan 0.000 0.534 29 L N 0.301 121.403 121.223 -0.201 0.000 2.393 29 L HA 0.487 4.825 4.340 -0.003 0.000 0.260 29 L C -0.644 176.146 176.870 -0.132 0.000 1.002 29 L CA -1.233 53.492 54.840 -0.192 0.000 0.818 29 L CB 1.813 43.704 42.059 -0.279 0.000 1.369 29 L HN -0.224 nan 8.230 nan 0.000 0.412 30 D N 1.863 122.203 120.400 -0.100 0.000 2.483 30 D HA 0.186 4.825 4.640 -0.003 0.000 0.220 30 D C 0.800 177.052 176.300 -0.079 0.000 1.173 30 D CA -0.020 53.937 54.000 -0.073 0.000 0.964 30 D CB 0.621 41.391 40.800 -0.050 0.000 1.046 30 D HN 0.442 nan 8.370 nan 0.000 0.517 31 L N 2.577 123.745 121.223 -0.092 0.000 2.642 31 L HA -0.103 4.236 4.340 -0.003 0.000 0.236 31 L C 1.961 178.789 176.870 -0.070 0.000 1.169 31 L CA 0.292 55.072 54.840 -0.100 0.000 0.851 31 L CB -0.249 41.747 42.059 -0.104 0.000 0.968 31 L HN 0.348 nan 8.230 nan 0.000 0.453 32 N N 0.088 118.757 118.700 -0.052 0.000 2.207 32 N HA -0.049 4.690 4.740 -0.003 0.000 0.182 32 N C 1.939 177.433 175.510 -0.026 0.000 1.020 32 N CA 1.231 54.261 53.050 -0.034 0.000 0.858 32 N CB 0.016 38.487 38.487 -0.027 0.000 0.991 32 N HN 0.292 nan 8.380 nan 0.000 0.427 33 A N 1.028 123.831 122.820 -0.028 0.000 2.076 33 A HA -0.041 4.277 4.320 -0.003 0.000 0.220 33 A C 1.112 178.698 177.584 0.003 0.000 1.160 33 A CA 0.529 52.559 52.037 -0.012 0.000 0.653 33 A CB -0.446 18.547 19.000 -0.013 0.000 0.801 33 A HN 0.221 nan 8.150 nan 0.000 0.455 34 L N 0.999 122.213 121.223 -0.015 0.000 2.319 34 L HA 0.139 4.477 4.340 -0.003 0.000 0.280 34 L C 0.218 177.133 176.870 0.074 0.000 1.099 34 L CA -0.481 54.361 54.840 0.003 0.000 0.828 34 L CB 0.827 42.802 42.059 -0.139 0.000 1.150 34 L HN 0.336 nan 8.230 nan 0.000 0.442 35 E N 2.734 123.048 120.200 0.190 0.000 2.452 35 E HA -0.043 4.305 4.350 -0.003 0.000 0.261 35 E C -0.286 176.441 176.600 0.212 0.000 0.987 35 E CA -0.224 56.274 56.400 0.163 0.000 0.926 35 E CB 0.428 30.200 29.700 0.119 0.000 0.934 35 E HN 0.409 nan 8.360 nan 0.000 0.452 36 N N 1.598 120.363 118.700 0.108 0.000 2.374 36 N HA 0.261 4.999 4.740 -0.003 0.000 0.241 36 N C 0.331 175.912 175.510 0.117 0.000 1.262 36 N CA 1.060 54.168 53.050 0.097 0.000 0.880 36 N CB 0.938 39.452 38.487 0.046 0.000 1.105 36 N HN 0.707 nan 8.380 nan 0.000 0.438 37 G N -0.156 108.716 108.800 0.120 0.000 2.362 37 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.517 37 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.517 37 G C -1.076 173.923 174.900 0.165 0.000 1.256 37 G CA -0.893 44.257 45.100 0.083 0.000 1.027 37 G HN 0.654 nan 8.290 nan 0.000 0.491 38 R N 0.789 121.328 120.500 0.066 0.000 2.221 38 R HA 0.511 4.849 4.340 -0.003 0.000 0.327 38 R C -0.254 176.089 176.300 0.071 0.000 1.033 38 R CA -0.438 55.727 56.100 0.108 0.000 0.887 38 R CB 0.038 30.326 30.300 -0.020 0.000 1.057 38 R HN 0.671 nan 8.270 nan 0.000 0.455 39 H N 2.113 121.221 119.070 0.062 0.000 2.529 39 H HA 0.249 4.803 4.556 -0.003 0.000 0.348 39 H C -0.855 174.533 175.328 0.101 0.000 1.152 39 H CA -0.999 55.091 56.048 0.070 0.000 1.202 39 H CB 2.193 32.005 29.762 0.084 0.000 1.562 39 H HN 0.458 nan 8.280 nan 0.000 0.515 40 D N 1.592 122.105 120.400 0.188 0.000 2.248 40 D HA 0.245 4.883 4.640 -0.003 0.000 0.246 40 D C 0.687 177.047 176.300 0.100 0.000 1.027 40 D CA -0.328 53.756 54.000 0.140 0.000 0.853 40 D CB 2.368 43.207 40.800 0.065 0.000 1.243 40 D HN 0.502 nan 8.370 nan 0.000 0.462 41 I N 1.235 121.833 120.570 0.046 0.000 4.124 41 I HA 0.084 4.252 4.170 -0.003 0.000 0.311 41 I C 0.250 176.287 176.117 -0.133 0.000 1.259 41 I CA 0.068 61.305 61.300 -0.105 0.000 1.315 41 I CB 0.471 38.348 38.000 -0.204 0.000 1.223 41 I HN 0.169 nan 8.210 nan 0.000 0.441 42 N N -0.452 118.218 118.700 -0.050 0.000 2.708 42 N HA 0.160 4.899 4.740 -0.003 0.000 0.257 42 N C -0.291 175.226 175.510 0.011 0.000 1.373 42 N CA -0.454 52.572 53.050 -0.039 0.000 0.843 42 N CB 1.690 40.155 38.487 -0.037 0.000 1.503 42 N HN -0.209 nan 8.380 nan 0.000 0.504 43 D N 0.046 120.454 120.400 0.013 0.000 2.149 43 D HA -0.129 4.510 4.640 -0.003 0.000 0.198 43 D C 0.972 177.311 176.300 0.065 0.000 0.990 43 D CA 1.403 55.424 54.000 0.034 0.000 0.839 43 D CB 0.303 41.117 40.800 0.023 0.000 0.948 43 D HN 0.481 nan 8.370 nan 0.000 0.460 44 Q N -0.268 119.562 119.800 0.050 0.000 2.389 44 Q HA 0.116 4.454 4.340 -0.003 0.000 0.204 44 Q C 0.649 176.723 176.000 0.124 0.000 0.944 44 Q CA 0.486 56.333 55.803 0.075 0.000 0.908 44 Q CB 1.209 29.966 28.738 0.032 0.000 1.002 44 Q HN 0.358 nan 8.270 nan 0.000 0.493 45 I N 1.043 121.673 120.570 0.100 0.000 2.478 45 I HA 0.257 4.425 4.170 -0.003 0.000 0.287 45 I C -0.862 175.317 176.117 0.105 0.000 1.042 45 I CA -1.277 60.067 61.300 0.074 0.000 1.067 45 I CB 1.304 39.295 38.000 -0.015 0.000 1.233 45 I HN -0.074 nan 8.210 nan 0.000 0.431 46 Y N 4.713 125.034 120.300 0.035 0.000 2.675 46 Y HA 0.875 5.423 4.550 -0.003 0.000 0.328 46 Y C -0.449 175.453 175.900 0.003 0.000 1.092 46 Y CA -1.670 56.438 58.100 0.014 0.000 1.190 46 Y CB 1.342 39.805 38.460 0.004 0.000 1.350 46 Y HN 0.535 nan 8.280 nan 0.000 0.525 47 M N 1.806 121.547 119.600 0.235 0.000 2.484 47 M HA 0.556 5.035 4.480 -0.003 0.000 0.289 47 M C -2.411 174.010 176.300 0.201 0.000 1.206 47 M CA -0.691 54.669 55.300 0.099 0.000 0.892 47 M CB 2.500 35.126 32.600 0.043 0.000 1.712 47 M HN 0.726 nan 8.290 nan 0.000 0.462 48 N N 2.869 121.640 118.700 0.117 0.000 2.424 48 N HA 0.474 5.213 4.740 -0.003 0.000 0.271 48 N C -1.160 174.386 175.510 0.060 0.000 0.985 48 N CA -0.279 52.841 53.050 0.117 0.000 0.921 48 N CB 2.290 40.833 38.487 0.094 0.000 1.149 48 N HN 0.521 nan 8.380 nan 0.000 0.492 49 V N 3.396 123.357 119.914 0.079 0.000 2.567 49 V HA 0.567 4.685 4.120 -0.003 0.000 0.289 49 V C 0.279 176.396 176.094 0.037 0.000 1.049 49 V CA -0.473 61.839 62.300 0.020 0.000 0.969 49 V CB 0.927 32.748 31.823 -0.003 0.000 0.995 49 V HN 0.637 nan 8.190 nan 0.000 0.471 50 M N 2.312 121.920 119.600 0.014 0.000 2.298 50 M HA 0.535 5.013 4.480 -0.003 0.000 0.255 50 M C -1.128 175.176 176.300 0.006 0.000 1.021 50 M CA -0.400 54.909 55.300 0.015 0.000 0.968 50 M CB 1.714 34.323 32.600 0.014 0.000 2.037 50 M HN 0.421 nan 8.290 nan 0.000 0.478 51 E N 3.602 123.806 120.200 0.007 0.000 2.042 51 E HA 0.413 4.761 4.350 -0.003 0.000 0.260 51 E C -2.175 174.426 176.600 0.003 0.000 0.975 51 E CA -1.598 54.804 56.400 0.003 0.000 0.799 51 E CB 0.740 30.441 29.700 0.003 0.000 1.131 51 E HN 0.486 nan 8.360 nan 0.000 0.423 62 A N 1.908 124.670 122.820 -0.096 0.000 2.267 62 A HA 0.524 4.842 4.320 -0.003 0.000 0.271 62 A C -0.178 177.341 177.584 -0.108 0.000 1.131 62 A CA 0.164 52.131 52.037 -0.117 0.000 0.818 62 A CB 0.625 19.564 19.000 -0.103 0.000 1.118 62 A HN 0.802 nan 8.150 nan 0.000 0.501 63 E N -1.212 118.841 120.200 -0.244 0.000 2.433 63 E HA 0.693 5.042 4.350 -0.003 0.000 0.278 63 E C -1.875 174.378 176.600 -0.579 0.000 0.976 63 E CA -0.720 55.505 56.400 -0.292 0.000 0.793 63 E CB 1.615 31.119 29.700 -0.326 0.000 1.311 63 E HN 0.874 nan 8.360 nan 0.000 0.460 64 L N 1.561 122.492 121.223 -0.486 0.000 2.582 64 L HA 0.559 4.897 4.340 -0.003 0.000 0.257 64 L C -1.891 174.696 176.870 -0.473 0.000 0.974 64 L CA -0.574 53.933 54.840 -0.556 0.000 0.851 64 L CB 2.198 44.038 42.059 -0.365 0.000 1.424 64 L HN 0.718 nan 8.230 nan 0.000 0.412 65 H N 1.474 120.514 119.070 -0.050 0.000 2.747 65 H HA 0.383 4.937 4.556 -0.003 0.000 0.371 65 H C -0.531 174.771 175.328 -0.044 0.000 1.161 65 H CA -0.583 55.479 56.048 0.023 0.000 1.167 65 H CB 1.761 31.615 29.762 0.153 0.000 1.732 65 H HN 0.782 nan 8.280 nan 0.000 0.544 66 H N 0.084 119.190 119.070 0.060 0.000 2.465 66 H HA 0.029 4.583 4.556 -0.003 0.000 0.289 66 H C 0.493 175.852 175.328 0.052 0.000 1.022 66 H CA 0.611 56.570 56.048 -0.149 0.000 1.340 66 H CB 1.073 30.696 29.762 -0.233 0.000 1.437 66 H HN 0.610 nan 8.280 nan 0.000 0.539 67 E N -0.486 119.902 120.200 0.313 0.000 2.490 67 E HA 0.103 4.452 4.350 -0.003 0.000 0.209 67 E C -0.827 175.811 176.600 0.063 0.000 0.971 67 E CA 0.001 56.502 56.400 0.170 0.000 0.988 67 E CB 0.845 30.627 29.700 0.137 0.000 1.029 67 E HN 0.279 nan 8.360 nan 0.000 0.496 68 Y N 0.707 121.083 120.300 0.126 0.000 2.421 68 Y HA 0.277 4.825 4.550 -0.003 0.000 0.339 68 Y C -0.672 175.285 175.900 0.095 0.000 0.996 68 Y CA -1.635 56.500 58.100 0.059 0.000 1.046 68 Y CB 1.300 39.747 38.460 -0.022 0.000 1.226 68 Y HN -0.116 nan 8.280 nan 0.000 0.445 69 L N 0.352 121.701 121.223 0.210 0.000 2.439 69 L HA 0.687 5.025 4.340 -0.003 0.000 0.261 69 L C -0.668 176.258 176.870 0.094 0.000 1.153 69 L CA -0.436 54.488 54.840 0.140 0.000 0.808 69 L CB 0.579 42.621 42.059 -0.028 0.000 1.126 69 L HN 0.352 nan 8.230 nan 0.000 0.460 70 D N 0.576 121.027 120.400 0.085 0.000 2.185 70 D HA 0.599 5.237 4.640 -0.003 0.000 0.247 70 D C -1.050 175.178 176.300 -0.120 0.000 1.027 70 D CA -0.078 53.934 54.000 0.020 0.000 0.861 70 D CB 2.201 43.083 40.800 0.137 0.000 1.202 70 D HN 0.438 nan 8.370 nan 0.000 0.453 71 V N 3.423 123.256 119.914 -0.136 0.000 2.357 71 V HA 0.220 4.338 4.120 -0.003 0.000 0.281 71 V C -0.282 175.724 176.094 -0.146 0.000 1.015 71 V CA -0.744 61.452 62.300 -0.174 0.000 0.827 71 V CB 1.150 32.881 31.823 -0.153 0.000 1.018 71 V HN 0.364 nan 8.190 nan 0.000 0.432 72 Q N 3.395 123.082 119.800 -0.188 0.000 2.296 72 Q HA 0.549 4.887 4.340 -0.003 0.000 0.257 72 Q C -0.887 175.075 176.000 -0.063 0.000 0.942 72 Q CA -0.378 55.361 55.803 -0.107 0.000 0.939 72 Q CB 2.498 31.192 28.738 -0.073 0.000 1.198 72 Q HN 0.523 nan 8.270 nan 0.000 0.429 73 V N 4.755 124.642 119.914 -0.046 0.000 2.349 73 V HA 0.169 4.287 4.120 -0.003 0.000 0.284 73 V C -0.442 175.634 176.094 -0.031 0.000 1.014 73 V CA -0.717 61.565 62.300 -0.031 0.000 0.826 73 V CB 1.298 33.076 31.823 -0.075 0.000 1.009 73 V HN 0.627 nan 8.190 nan 0.000 0.431 74 L N 5.587 126.800 121.223 -0.016 0.000 2.426 74 L HA 0.405 4.744 4.340 -0.003 0.000 0.271 74 L C 0.555 177.411 176.870 -0.023 0.000 1.169 74 L CA 1.019 55.850 54.840 -0.016 0.000 0.836 74 L CB 0.542 42.596 42.059 -0.008 0.000 1.112 74 L HN 0.593 nan 8.230 nan 0.000 0.465 75 I N 2.223 122.779 120.570 -0.024 0.000 4.033 75 I HA 0.290 4.458 4.170 -0.003 0.000 0.296 75 I C 0.648 176.751 176.117 -0.023 0.000 1.210 75 I CA -0.292 60.989 61.300 -0.031 0.000 1.341 75 I CB 0.340 38.318 38.000 -0.038 0.000 1.369 75 I HN 0.564 nan 8.210 nan 0.000 0.453 76 R N -0.047 120.443 120.500 -0.016 0.000 2.680 76 R HA 0.544 4.882 4.340 -0.003 0.000 0.269 76 R C -0.918 175.378 176.300 -0.007 0.000 1.026 76 R CA -0.097 55.997 56.100 -0.011 0.000 0.889 76 R CB 2.291 32.584 30.300 -0.011 0.000 1.241 76 R HN 0.194 nan 8.270 nan 0.000 0.463 77 G N 0.895 109.693 108.800 -0.004 0.000 2.785 77 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.685 77 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.685 77 G C -0.635 174.265 174.900 0.000 0.000 1.480 77 G CA -0.512 44.587 45.100 -0.001 0.000 0.915 77 G HN 0.490 nan 8.290 nan 0.000 0.576 78 T N 1.044 115.600 114.554 0.003 0.000 2.928 78 T HA 0.638 4.986 4.350 -0.003 0.000 0.284 78 T C 0.123 174.827 174.700 0.007 0.000 1.008 78 T CA 0.251 62.354 62.100 0.005 0.000 1.057 78 T CB 1.465 70.337 68.868 0.007 0.000 1.018 78 T HN 0.760 nan 8.240 nan 0.000 0.493 79 E N 1.856 122.063 120.200 0.011 0.000 2.343 79 E HA 0.309 4.658 4.350 -0.003 0.000 0.278 79 E C -1.560 175.052 176.600 0.020 0.000 0.910 79 E CA -0.788 55.621 56.400 0.014 0.000 0.757 79 E CB 1.221 30.931 29.700 0.016 0.000 1.218 79 E HN 0.397 nan 8.360 nan 0.000 0.435 80 N N 3.108 121.821 118.700 0.021 0.000 2.392 80 N HA 0.473 5.211 4.740 -0.003 0.000 0.283 80 N C -0.938 174.587 175.510 0.025 0.000 1.003 80 N CA -0.275 52.790 53.050 0.024 0.000 0.892 80 N CB 1.243 39.742 38.487 0.020 0.000 1.193 80 N HN 0.397 nan 8.380 nan 0.000 0.487 81 I N 0.962 121.551 120.570 0.033 0.000 2.433 81 I HA 0.253 4.421 4.170 -0.003 0.000 0.292 81 I C 0.317 176.420 176.117 -0.023 0.000 1.001 81 I CA -0.704 60.614 61.300 0.030 0.000 1.119 81 I CB 1.773 39.828 38.000 0.092 0.000 1.289 81 I HN 0.194 nan 8.210 nan 0.000 0.438 82 E N 4.802 124.968 120.200 -0.056 0.000 2.259 82 E HA 0.480 4.828 4.350 -0.003 0.000 0.281 82 E C -1.120 175.354 176.600 -0.210 0.000 1.027 82 E CA -0.361 55.966 56.400 -0.121 0.000 0.838 82 E CB 2.314 31.964 29.700 -0.084 0.000 1.066 82 E HN 0.228 nan 8.360 nan 0.000 0.401 83 V N 1.889 121.582 119.914 -0.368 0.000 2.841 83 V HA 0.676 4.794 4.120 -0.003 0.000 0.310 83 V C -0.097 175.684 176.094 -0.523 0.000 1.090 83 V CA -0.561 61.432 62.300 -0.513 0.000 0.930 83 V CB 2.337 33.775 31.823 -0.641 0.000 1.014 83 V HN 0.772 nan 8.190 nan 0.000 0.425 84 G N 1.890 110.515 108.800 -0.292 0.000 2.638 84 G HA2 0.650 4.608 3.960 -0.003 0.000 0.302 84 G HA3 0.650 4.608 3.960 -0.003 0.000 0.302 84 G C 0.013 174.936 174.900 0.038 0.000 1.365 84 G CA 0.199 45.249 45.100 -0.082 0.000 0.987 84 G HN 1.051 nan 8.290 nan 0.000 0.495 85 A N 1.004 123.934 122.820 0.183 0.000 2.343 85 A HA 0.457 4.775 4.320 -0.003 0.000 0.223 85 A C 1.204 178.886 177.584 0.163 0.000 1.214 85 A CA 0.538 52.691 52.037 0.194 0.000 0.900 85 A CB 0.118 19.281 19.000 0.273 0.000 0.942 85 A HN 0.597 nan 8.150 nan 0.000 0.507 86 T N -0.613 114.029 114.554 0.146 0.000 2.899 86 T HA 0.378 4.726 4.350 -0.003 0.000 0.284 86 T C -0.312 174.488 174.700 0.167 0.000 1.004 86 T CA -0.233 61.955 62.100 0.147 0.000 1.043 86 T CB 0.709 69.653 68.868 0.125 0.000 1.013 86 T HN 0.233 nan 8.240 nan 0.000 0.518 87 Y N 4.473 124.790 120.300 0.029 0.000 2.526 87 Y HA 0.232 4.781 4.550 -0.003 0.000 0.330 87 Y C -1.821 174.085 175.900 0.009 0.000 1.156 87 Y CA -1.963 56.140 58.100 0.005 0.000 1.419 87 Y CB 0.263 38.690 38.460 -0.055 0.000 1.250 87 Y HN 0.384 nan 8.280 nan 0.000 0.540 88 P HA -0.068 nan 4.420 nan 0.000 0.269 88 P C -0.810 176.552 177.300 0.103 0.000 1.209 88 P CA -0.166 62.930 63.100 -0.006 0.000 0.776 88 P CB 0.610 32.182 31.700 -0.214 0.000 0.876 89 N N 2.898 121.706 118.700 0.180 0.000 2.498 89 N HA -0.005 4.733 4.740 -0.003 0.000 0.277 89 N C 1.238 176.885 175.510 0.228 0.000 1.208 89 N CA 0.131 53.288 53.050 0.179 0.000 1.029 89 N CB -0.645 37.928 38.487 0.142 0.000 1.403 89 N HN 0.340 nan 8.380 nan 0.000 0.500 90 L N 1.529 122.850 121.223 0.163 0.000 2.270 90 L HA -0.254 4.084 4.340 -0.003 0.000 0.217 90 L C 2.318 179.321 176.870 0.222 0.000 1.107 90 L CA 1.303 56.242 54.840 0.165 0.000 0.772 90 L CB -0.691 41.420 42.059 0.087 0.000 0.902 90 L HN 0.543 nan 8.230 nan 0.000 0.439 91 S N 0.124 115.924 115.700 0.165 0.000 2.399 91 S HA -0.183 4.285 4.470 -0.003 0.000 0.231 91 S C 1.778 176.455 174.600 0.128 0.000 1.022 91 S CA 0.862 59.137 58.200 0.125 0.000 0.983 91 S CB -0.203 63.048 63.200 0.085 0.000 0.803 91 S HN 0.478 nan 8.310 nan 0.000 0.480 92 K N -0.248 120.239 120.400 0.145 0.000 2.444 92 K HA 0.164 4.482 4.320 -0.003 0.000 0.193 92 K C -0.518 176.092 176.600 0.017 0.000 1.024 92 K CA -0.079 56.241 56.287 0.055 0.000 1.077 92 K CB -0.032 32.472 32.500 0.006 0.000 0.833 92 K HN 0.421 nan 8.250 nan 0.000 0.517 93 Y N 2.383 122.710 120.300 0.046 0.000 2.304 93 Y HA 0.026 4.577 4.550 0.001 0.000 0.327 93 Y C 0.957 176.890 175.900 0.054 0.000 1.209 93 Y CA -0.325 57.806 58.100 0.052 0.000 1.299 93 Y CB 0.627 39.133 38.460 0.075 0.000 1.249 93 Y HN -0.014 nan 8.280 nan 0.000 0.519 94 E N 0.724 121.005 120.200 0.134 0.000 2.421 94 E HA -0.021 4.328 4.350 -0.003 0.000 0.253 94 E C -0.769 175.935 176.600 0.173 0.000 1.277 94 E CA -0.482 55.989 56.400 0.118 0.000 0.968 94 E CB 0.361 30.103 29.700 0.069 0.000 1.040 94 E HN 0.498 nan 8.360 nan 0.000 0.512 95 D N -0.418 120.046 120.400 0.107 0.000 2.312 95 D HA 0.070 4.708 4.640 -0.003 0.000 0.248 95 D C -1.337 175.010 176.300 0.078 0.000 1.086 95 D CA -0.229 53.834 54.000 0.106 0.000 0.948 95 D CB 0.681 41.518 40.800 0.062 0.000 1.162 95 D HN 0.269 nan 8.370 nan 0.000 0.446 96 Y N 2.145 122.419 120.300 -0.043 0.000 2.323 96 Y HA 0.261 4.809 4.550 -0.003 0.000 0.331 96 Y C -0.251 175.514 175.900 -0.224 0.000 1.092 96 Y CA -0.680 57.328 58.100 -0.154 0.000 1.150 96 Y CB 0.810 39.222 38.460 -0.080 0.000 1.200 96 Y HN 0.208 nan 8.280 nan 0.000 0.472 97 N N 5.554 123.536 118.700 -1.198 0.000 2.546 97 N HA 0.077 4.815 4.740 -0.003 0.000 0.238 97 N C -0.137 174.650 175.510 -1.205 0.000 0.984 97 N CA -0.185 52.262 53.050 -1.005 0.000 0.935 97 N CB 0.812 38.576 38.487 -1.204 0.000 1.122 97 N HN 0.905 nan 8.380 nan 0.000 0.510 98 E N 1.849 121.635 120.200 -0.690 0.000 2.478 98 E HA -0.063 4.285 4.350 -0.003 0.000 0.198 98 E C 1.160 177.644 176.600 -0.194 0.000 1.046 98 E CA 0.352 56.558 56.400 -0.325 0.000 0.870 98 E CB 0.266 30.013 29.700 0.078 0.000 0.818 98 E HN 0.600 nan 8.360 nan 0.000 0.527 99 A N 2.088 124.760 122.820 -0.247 0.000 1.855 99 A HA -0.102 4.216 4.320 -0.003 0.000 0.213 99 A C 1.373 178.920 177.584 -0.061 0.000 1.195 99 A CA 1.173 53.146 52.037 -0.107 0.000 0.610 99 A CB 0.085 19.031 19.000 -0.090 0.000 0.837 99 A HN -0.012 nan 8.150 nan 0.000 0.444 100 D N -0.742 119.611 120.400 -0.078 0.000 2.462 100 D HA 0.230 4.868 4.640 -0.003 0.000 0.221 100 D C -0.710 175.672 176.300 0.137 0.000 1.173 100 D CA 0.192 54.241 54.000 0.081 0.000 0.831 100 D CB 0.159 41.146 40.800 0.311 0.000 1.001 100 D HN 0.324 nan 8.370 nan 0.000 0.499 101 D N 0.842 121.181 120.400 -0.101 0.000 2.927 101 D HA -0.249 4.389 4.640 -0.003 0.000 0.236 101 D C -1.107 175.323 176.300 0.218 0.000 1.163 101 D CA 0.956 54.972 54.000 0.026 0.000 0.801 101 D CB -1.180 39.764 40.800 0.241 0.000 0.975 101 D HN 0.423 nan 8.370 nan 0.000 0.413 102 Y N -1.430 118.760 120.300 -0.183 0.000 2.741 102 Y HA 0.683 5.231 4.550 -0.004 0.000 0.339 102 Y C -1.339 174.522 175.900 -0.066 0.000 1.226 102 Y CA -1.074 57.023 58.100 -0.004 0.000 1.072 102 Y CB 0.807 39.332 38.460 0.108 0.000 1.331 102 Y HN 0.066 nan 8.280 nan 0.000 0.453 103 Q N 1.673 121.650 119.800 0.294 0.000 2.377 103 Q HA 0.725 5.063 4.340 -0.003 0.000 0.279 103 Q C -1.867 174.360 176.000 0.379 0.000 1.049 103 Q CA -1.023 54.947 55.803 0.280 0.000 0.825 103 Q CB 3.394 32.270 28.738 0.230 0.000 1.401 103 Q HN 0.762 nan 8.270 nan 0.000 0.404 104 L N 0.735 122.165 121.223 0.346 0.000 2.354 104 L HA 0.837 5.175 4.340 -0.003 0.000 0.269 104 L C -0.793 176.038 176.870 -0.064 0.000 1.005 104 L CA -1.025 53.911 54.840 0.160 0.000 0.819 104 L CB 2.005 44.129 42.059 0.109 0.000 1.311 104 L HN 0.720 nan 8.230 nan 0.000 0.423 105 C N 0.774 119.897 119.300 -0.296 0.000 3.171 105 C HA 0.656 5.114 4.460 -0.003 0.000 0.336 105 C C 0.981 175.782 174.990 -0.315 0.000 1.198 105 C CA -0.110 58.550 59.018 -0.597 0.000 1.319 105 C CB 1.528 28.233 27.740 -1.725 0.000 1.682 105 C HN 0.995 nan 8.230 nan 0.000 0.497 106 A N 2.093 124.775 122.820 -0.230 0.000 2.208 106 A HA 0.272 4.590 4.320 -0.003 0.000 0.209 106 A C 0.276 177.785 177.584 -0.125 0.000 1.161 106 A CA 1.026 52.982 52.037 -0.135 0.000 0.782 106 A CB -0.299 18.643 19.000 -0.097 0.000 0.816 106 A HN 0.887 nan 8.150 nan 0.000 0.477 107 D N -1.221 119.076 120.400 -0.172 0.000 2.350 107 D HA 0.607 5.245 4.640 -0.003 0.000 0.245 107 D C -0.859 175.399 176.300 -0.070 0.000 1.036 107 D CA -0.247 53.691 54.000 -0.103 0.000 0.848 107 D CB 1.276 42.029 40.800 -0.077 0.000 1.307 107 D HN 0.128 nan 8.370 nan 0.000 0.469 108 I N 2.188 122.739 120.570 -0.031 0.000 2.392 108 I HA 0.251 4.419 4.170 -0.003 0.000 0.295 108 I C -0.072 176.062 176.117 0.027 0.000 0.985 108 I CA -0.694 60.609 61.300 0.005 0.000 1.221 108 I CB 1.359 39.340 38.000 -0.032 0.000 1.366 108 I HN 0.198 nan 8.210 nan 0.000 0.467 109 D N 5.267 125.703 120.400 0.059 0.000 2.225 109 D HA 0.119 4.757 4.640 -0.003 0.000 0.249 109 D C -0.212 176.138 176.300 0.082 0.000 1.052 109 D CA 0.164 54.204 54.000 0.067 0.000 0.909 109 D CB 1.003 41.852 40.800 0.081 0.000 1.186 109 D HN 0.487 nan 8.370 nan 0.000 0.431 110 D N 0.797 121.250 120.400 0.089 0.000 2.701 110 D HA -0.205 4.433 4.640 -0.003 0.000 0.235 110 D C -0.273 176.137 176.300 0.184 0.000 1.155 110 D CA 0.806 54.885 54.000 0.130 0.000 0.649 110 D CB -0.978 39.907 40.800 0.143 0.000 1.050 110 D HN 0.466 nan 8.370 nan 0.000 0.425 111 K N 0.041 120.514 120.400 0.122 0.000 2.380 111 K HA 0.387 4.706 4.320 -0.003 0.000 0.267 111 K C 0.802 177.555 176.600 0.255 0.000 0.990 111 K CA 0.121 56.459 56.287 0.084 0.000 0.946 111 K CB 0.404 32.921 32.500 0.028 0.000 0.937 111 K HN 0.225 nan 8.250 nan 0.000 0.491 112 F N -2.318 117.646 119.950 0.023 0.000 3.168 112 F HA 0.579 5.104 4.527 -0.003 0.000 0.330 112 F C -0.881 174.937 175.800 0.029 0.000 1.220 112 F CA -1.193 56.822 58.000 0.025 0.000 0.960 112 F CB 1.080 40.097 39.000 0.029 0.000 1.501 112 F HN 0.237 nan 8.300 nan 0.000 0.521 113 T N 1.161 115.816 114.554 0.168 0.000 2.991 113 T HA 0.582 4.931 4.350 -0.003 0.000 0.303 113 T C -1.606 173.160 174.700 0.109 0.000 1.015 113 T CA -0.521 61.608 62.100 0.049 0.000 1.007 113 T CB 1.752 70.675 68.868 0.093 0.000 1.034 113 T HN 0.577 nan 8.240 nan 0.000 0.446 114 V N 3.761 123.700 119.914 0.043 0.000 2.328 114 V HA 0.341 4.459 4.120 -0.003 0.000 0.278 114 V C 0.486 176.616 176.094 0.060 0.000 1.021 114 V CA -0.661 61.691 62.300 0.087 0.000 0.838 114 V CB 1.383 33.262 31.823 0.093 0.000 0.999 114 V HN 0.984 nan 8.190 nan 0.000 0.447 115 T N 7.342 121.931 114.554 0.057 0.000 2.738 115 T HA 0.324 4.672 4.350 -0.003 0.000 0.293 115 T C 0.163 174.877 174.700 0.023 0.000 0.913 115 T CA -0.212 61.909 62.100 0.036 0.000 1.103 115 T CB -0.001 68.887 68.868 0.032 0.000 0.880 115 T HN 0.346 nan 8.240 nan 0.000 0.526 116 M N 3.873 123.483 119.600 0.017 0.000 2.108 116 M HA 0.386 4.864 4.480 -0.003 0.000 0.354 116 M C 0.219 176.521 176.300 0.003 0.000 1.229 116 M CA -0.410 54.892 55.300 0.004 0.000 1.081 116 M CB 0.762 33.364 32.600 0.004 0.000 1.606 116 M HN 0.399 nan 8.290 nan 0.000 0.467 117 K N 3.173 123.571 120.400 -0.002 0.000 2.139 117 K HA 0.571 4.889 4.320 -0.003 0.000 0.243 117 K C -2.378 174.220 176.600 -0.004 0.000 0.983 117 K CA -1.576 54.710 56.287 -0.001 0.000 0.890 117 K CB 0.548 33.048 32.500 0.001 0.000 1.090 117 K HN 0.278 nan 8.250 nan 0.000 0.445 118 P HA -0.116 nan 4.420 nan 0.000 0.263 118 P C -0.772 176.523 177.300 -0.007 0.000 1.175 118 P CA 0.734 63.829 63.100 -0.009 0.000 0.761 118 P CB 0.343 32.038 31.700 -0.009 0.000 0.794 119 K N -0.076 120.318 120.400 -0.009 0.000 3.218 119 K HA -0.164 4.154 4.320 -0.003 0.000 0.337 119 K C 0.443 177.063 176.600 0.032 0.000 0.705 119 K CA 0.594 56.879 56.287 -0.003 0.000 1.482 119 K CB -2.087 30.411 32.500 -0.005 0.000 1.173 119 K HN 0.338 nan 8.250 nan 0.000 0.488 120 M N 1.916 121.522 119.600 0.009 0.000 2.248 120 M HA 0.117 4.595 4.480 -0.003 0.000 0.343 120 M C 0.293 176.615 176.300 0.036 0.000 1.243 120 M CA 0.671 55.957 55.300 -0.023 0.000 1.025 120 M CB -0.204 32.364 32.600 -0.053 0.000 1.759 120 M HN 0.210 nan 8.290 nan 0.000 0.452 121 F N 1.020 120.875 119.950 -0.158 0.000 2.523 121 F HA 0.897 5.422 4.527 -0.003 0.000 0.329 121 F C -0.762 174.898 175.800 -0.233 0.000 1.061 121 F CA -1.417 56.463 58.000 -0.200 0.000 0.967 121 F CB 1.203 40.065 39.000 -0.231 0.000 1.218 121 F HN 0.513 nan 8.300 nan 0.000 0.480 122 A N 1.949 124.644 122.820 -0.210 0.000 2.353 122 A HA 0.685 5.003 4.320 -0.003 0.000 0.299 122 A C -1.587 175.593 177.584 -0.674 0.000 1.089 122 A CA -0.761 50.949 52.037 -0.544 0.000 0.736 122 A CB 1.068 19.618 19.000 -0.751 0.000 1.195 122 A HN 0.726 nan 8.150 nan 0.000 0.447 123 V N 2.786 122.392 119.914 -0.514 0.000 2.383 123 V HA 0.506 4.624 4.120 -0.003 0.000 0.275 123 V C -1.091 174.687 176.094 -0.526 0.000 1.036 123 V CA -0.053 61.964 62.300 -0.472 0.000 0.889 123 V CB 0.374 32.037 31.823 -0.267 0.000 0.985 123 V HN 0.639 nan 8.190 nan 0.000 0.459 124 F N 4.366 124.172 119.950 -0.239 0.000 2.496 124 F HA 0.565 5.091 4.527 -0.002 0.000 0.341 124 F C -0.028 175.707 175.800 -0.109 0.000 1.134 124 F CA -1.404 56.514 58.000 -0.137 0.000 0.968 124 F CB 0.692 39.572 39.000 -0.200 0.000 1.205 124 F HN 0.368 nan 8.300 nan 0.000 0.436 125 Y N 2.420 122.879 120.300 0.264 0.000 2.426 125 Y HA 0.229 4.777 4.550 -0.003 0.000 0.344 125 Y C -1.760 174.270 175.900 0.215 0.000 1.256 125 Y CA -1.943 56.286 58.100 0.216 0.000 1.451 125 Y CB -0.236 38.335 38.460 0.184 0.000 1.342 125 Y HN 0.396 nan 8.280 nan 0.000 0.600 126 P HA -0.169 nan 4.420 nan 0.000 0.259 126 P C -0.986 176.387 177.300 0.121 0.000 1.155 126 P CA 1.359 64.546 63.100 0.144 0.000 0.759 126 P CB -0.167 31.636 31.700 0.172 0.000 0.753 127 Y N -0.350 119.950 120.300 0.001 0.000 4.943 127 Y HA -0.214 4.333 4.550 -0.004 0.000 0.258 127 Y C 0.358 176.141 175.900 -0.194 0.000 0.930 127 Y CA 0.499 58.452 58.100 -0.245 0.000 1.902 127 Y CB -2.604 35.524 38.460 -0.553 0.000 1.386 127 Y HN 0.446 nan 8.280 nan 0.000 0.558 128 E N 2.940 123.174 120.200 0.056 0.000 1.963 128 E HA 0.222 4.570 4.350 -0.003 0.000 0.274 128 E C -2.346 174.208 176.600 -0.076 0.000 1.061 128 E CA -1.892 54.530 56.400 0.036 0.000 0.847 128 E CB 0.524 30.326 29.700 0.169 0.000 1.083 128 E HN 0.051 nan 8.360 nan 0.000 0.402 129 P HA -0.004 nan 4.420 nan 0.000 0.271 129 P C -1.027 176.066 177.300 -0.345 0.000 1.216 129 P CA 0.119 63.047 63.100 -0.286 0.000 0.776 129 P CB 0.635 32.272 31.700 -0.105 0.000 0.881 130 H N 0.451 119.286 119.070 -0.392 0.000 2.856 130 H HA 0.449 5.003 4.556 -0.003 0.000 0.355 130 H C -0.975 174.218 175.328 -0.225 0.000 1.079 130 H CA -1.026 54.754 56.048 -0.447 0.000 1.240 130 H CB 1.820 31.160 29.762 -0.703 0.000 1.701 130 H HN 0.359 nan 8.280 nan 0.000 0.527 131 K N 3.508 123.856 120.400 -0.088 0.000 2.540 131 K HA 0.299 4.617 4.320 -0.003 0.000 0.218 131 K C -2.690 173.904 176.600 -0.010 0.000 1.017 131 K CA -1.896 54.356 56.287 -0.058 0.000 1.029 131 K CB 0.793 33.251 32.500 -0.070 0.000 1.348 131 K HN 0.227 nan 8.250 nan 0.000 0.508 132 P HA -0.097 nan 4.420 nan 0.000 0.229 132 P C -0.107 177.201 177.300 0.013 0.000 1.485 132 P CA -0.018 63.108 63.100 0.043 0.000 1.217 132 P CB -0.774 30.967 31.700 0.069 0.000 1.852 133 C N 0.376 119.677 119.300 0.002 0.000 2.711 133 C HA 0.633 5.091 4.460 -0.003 0.000 0.306 133 C C 0.809 175.801 174.990 0.003 0.000 1.479 133 C CA -0.826 58.189 59.018 -0.004 0.000 2.271 133 C CB -0.255 27.479 27.740 -0.009 0.000 2.155 133 C HN 0.595 nan 8.230 nan 0.000 0.674 134 C N -0.786 118.514 119.300 0.001 0.000 2.811 134 C HA 0.798 5.257 4.460 -0.003 0.000 0.352 134 C C -0.490 174.502 174.990 0.002 0.000 1.098 134 C CA -0.515 58.505 59.018 0.003 0.000 1.295 134 C CB -0.345 27.396 27.740 0.001 0.000 1.758 134 C HN 0.931 nan 8.230 nan 0.000 0.488 144 K N 6.980 127.376 120.400 -0.006 0.000 2.397 144 K HA 0.710 5.028 4.320 -0.003 0.000 0.253 144 K C -1.481 175.110 176.600 -0.014 0.000 0.932 144 K CA -0.618 55.664 56.287 -0.009 0.000 0.795 144 K CB 2.760 35.253 32.500 -0.011 0.000 1.159 144 K HN 0.707 nan 8.250 nan 0.000 0.424 145 K N 3.700 124.091 120.400 -0.015 0.000 2.533 145 K HA 0.546 4.864 4.320 -0.003 0.000 0.272 145 K C -1.174 175.410 176.600 -0.025 0.000 0.985 145 K CA -1.042 55.234 56.287 -0.018 0.000 0.876 145 K CB 1.349 33.846 32.500 -0.005 0.000 1.452 145 K HN 0.434 nan 8.250 nan 0.000 0.439 146 L N -1.132 120.070 121.223 -0.036 0.000 2.303 146 L HA 0.811 5.149 4.340 -0.003 0.000 0.256 146 L C -1.498 175.348 176.870 -0.040 0.000 1.034 146 L CA -1.065 53.750 54.840 -0.041 0.000 0.832 146 L CB 2.031 44.047 42.059 -0.070 0.000 1.403 146 L HN 0.545 nan 8.230 nan 0.000 0.419 147 V N 1.977 121.867 119.914 -0.039 0.000 2.509 147 V HA 0.319 4.438 4.120 -0.003 0.000 0.289 147 V C 0.094 176.137 176.094 -0.085 0.000 1.026 147 V CA -0.416 61.853 62.300 -0.052 0.000 0.872 147 V CB 1.827 33.636 31.823 -0.024 0.000 1.017 147 V HN 0.608 nan 8.190 nan 0.000 0.436 148 V N 5.128 124.975 119.914 -0.112 0.000 2.775 148 V HA 0.412 4.530 4.120 -0.003 0.000 0.299 148 V C 0.275 176.236 176.094 -0.222 0.000 1.062 148 V CA -0.552 61.660 62.300 -0.147 0.000 1.063 148 V CB 1.416 33.166 31.823 -0.121 0.000 0.994 148 V HN 0.631 nan 8.190 nan 0.000 0.483 149 K N 3.228 123.395 120.400 -0.389 0.000 2.394 149 K HA 0.605 4.923 4.320 -0.003 0.000 0.260 149 K C -1.314 175.177 176.600 -0.181 0.000 0.967 149 K CA -0.386 55.630 56.287 -0.451 0.000 0.855 149 K CB 1.908 33.729 32.500 -1.132 0.000 1.101 149 K HN 0.462 nan 8.250 nan 0.000 0.433 150 V N 4.271 124.213 119.914 0.047 0.000 2.531 150 V HA 0.323 4.441 4.120 -0.003 0.000 0.301 150 V C -2.470 173.662 176.094 0.063 0.000 1.034 150 V CA -2.481 59.854 62.300 0.058 0.000 0.865 150 V CB 1.892 33.705 31.823 -0.016 0.000 0.995 150 V HN 0.520 nan 8.190 nan 0.000 0.424 151 P HA 0.127 nan 4.420 nan 0.000 0.271 151 P C 1.096 178.327 177.300 -0.114 0.000 1.220 151 P CA -0.015 62.868 63.100 -0.361 0.000 0.768 151 P CB 0.910 32.346 31.700 -0.441 0.000 0.848 152 V N 3.923 123.808 119.914 -0.048 0.000 2.453 152 V HA -0.305 3.814 4.120 -0.003 0.000 0.252 152 V C 2.134 178.251 176.094 0.038 0.000 1.068 152 V CA 1.573 63.907 62.300 0.057 0.000 1.070 152 V CB -1.209 30.678 31.823 0.108 0.000 0.664 152 V HN 0.611 nan 8.190 nan 0.000 0.461 153 K N 0.372 120.767 120.400 -0.008 0.000 2.117 153 K HA -0.242 4.076 4.320 -0.003 0.000 0.215 153 K C 1.890 178.493 176.600 0.006 0.000 1.053 153 K CA 1.767 58.050 56.287 -0.007 0.000 0.935 153 K CB -0.676 31.802 32.500 -0.037 0.000 0.719 153 K HN 0.446 nan 8.250 nan 0.000 0.460 154 L N 1.034 122.257 121.223 -0.000 0.000 2.622 154 L HA -0.021 4.317 4.340 -0.003 0.000 0.233 154 L C 1.276 178.167 176.870 0.035 0.000 1.156 154 L CA 0.211 55.056 54.840 0.010 0.000 0.866 154 L CB -0.233 41.825 42.059 -0.001 0.000 0.980 154 L HN 0.114 nan 8.230 nan 0.000 0.448 155 I N 0.000 120.604 120.570 0.057 0.000 2.984 155 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 155 I CA 0.000 61.356 61.300 0.093 0.000 1.566 155 I CB 0.000 38.096 38.000 0.160 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494