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_A 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 0.000 176.462 176.300 0.270 0.000 1.140 1 M CA 0.000 55.529 55.300 0.382 0.000 0.988 1 M CB 0.000 32.852 32.600 0.420 0.000 1.302 2 I N 3.286 123.959 120.570 0.172 0.000 2.498 2 I HA 0.577 4.747 4.170 0.000 0.000 0.290 2 I C -1.157 174.919 176.117 -0.068 0.000 1.032 2 I CA -0.781 60.569 61.300 0.083 0.000 1.073 2 I CB 2.262 40.340 38.000 0.130 0.000 1.251 2 I HN 0.622 nan 8.210 nan 0.000 0.426 3 I N 4.922 125.419 120.570 -0.123 0.000 2.497 3 I HA 0.372 4.542 4.170 0.000 0.000 0.284 3 I C -0.243 175.658 176.117 -0.359 0.000 1.060 3 I CA 0.108 61.272 61.300 -0.226 0.000 1.071 3 I CB 1.903 39.872 38.000 -0.052 0.000 1.216 3 I HN 0.598 nan 8.210 nan 0.000 0.442 4 S N 3.709 118.958 115.700 -0.752 0.000 2.973 4 S HA 0.671 5.141 4.470 0.000 0.000 0.317 4 S C -1.376 172.887 174.600 -0.562 0.000 1.196 4 S CA -0.403 57.423 58.200 -0.624 0.000 0.894 4 S CB 2.116 64.953 63.200 -0.604 0.000 1.292 4 S HN 0.473 nan 8.310 nan 0.000 0.614 5 S N 0.093 115.650 115.700 -0.238 0.000 2.548 5 S HA 0.579 5.049 4.470 0.000 0.000 0.286 5 S C 0.154 174.696 174.600 -0.097 0.000 1.098 5 S CA -0.668 57.483 58.200 -0.082 0.000 0.930 5 S CB 1.181 64.348 63.200 -0.055 0.000 1.070 5 S HN 0.607 nan 8.310 nan 0.000 0.480 6 L N 2.954 124.082 121.223 -0.158 0.000 2.610 6 L HA 0.106 4.446 4.340 0.000 0.000 0.232 6 L C 1.509 178.145 176.870 -0.390 0.000 1.149 6 L CA 0.603 55.130 54.840 -0.522 0.000 0.872 6 L CB -0.194 41.639 42.059 -0.377 0.000 0.992 6 L HN 0.653 nan 8.230 nan 0.000 0.447 7 T N -1.202 113.254 114.554 -0.164 0.000 3.001 7 T HA 0.084 4.434 4.350 0.000 0.000 0.251 7 T C 0.436 175.153 174.700 0.027 0.000 1.040 7 T CA -0.232 61.831 62.100 -0.061 0.000 0.985 7 T CB -0.030 68.814 68.868 -0.041 0.000 1.011 7 T HN 0.436 nan 8.240 nan 0.000 0.509 8 N N 2.119 120.867 118.700 0.080 0.000 2.455 8 N HA 0.258 4.998 4.740 0.000 0.000 0.280 8 N C -2.114 173.593 175.510 0.328 0.000 1.055 8 N CA -1.706 51.449 53.050 0.174 0.000 0.961 8 N CB 0.962 39.525 38.487 0.126 0.000 1.121 8 N HN -0.157 nan 8.380 nan 0.000 0.476 9 P HA -0.221 nan 4.420 nan 0.000 0.217 9 P C 0.018 177.401 177.300 0.139 0.000 1.151 9 P CA 1.520 64.718 63.100 0.162 0.000 0.849 9 P CB 0.175 31.926 31.700 0.085 0.000 0.787 10 N N -1.396 117.374 118.700 0.118 0.000 2.203 10 N HA 0.068 4.808 4.740 0.000 0.000 0.207 10 N C 1.177 176.658 175.510 -0.047 0.000 1.130 10 N CA -0.230 52.821 53.050 0.002 0.000 0.861 10 N CB -0.509 37.984 38.487 0.010 0.000 1.005 10 N HN 0.187 nan 8.380 nan 0.000 0.507 11 F N 1.333 121.322 119.950 0.064 0.000 2.184 11 F HA -0.153 4.374 4.527 0.000 0.000 0.301 11 F C 1.827 177.704 175.800 0.129 0.000 1.076 11 F CA 1.129 59.190 58.000 0.102 0.000 1.295 11 F CB -0.472 38.640 39.000 0.186 0.000 1.026 11 F HN -0.175 nan 8.300 nan 0.000 0.494 12 K N 0.911 120.666 120.400 -1.076 0.000 2.211 12 K HA -0.024 4.296 4.320 0.000 0.000 0.204 12 K C 0.350 176.818 176.600 -0.220 0.000 1.047 12 K CA 0.694 56.575 56.287 -0.677 0.000 0.935 12 K CB -0.360 31.715 32.500 -0.708 0.000 0.728 12 K HN 0.204 nan 8.250 nan 0.000 0.452 13 V N 0.964 120.789 119.914 -0.147 0.000 2.644 13 V HA -0.020 4.100 4.120 0.000 0.000 0.305 13 V C 1.512 177.600 176.094 -0.010 0.000 1.053 13 V CA 1.213 63.477 62.300 -0.061 0.000 1.186 13 V CB 0.153 31.955 31.823 -0.036 0.000 0.895 13 V HN 0.723 nan 8.190 nan 0.000 0.490 14 G N 3.599 112.397 108.800 -0.002 0.000 2.245 14 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 14 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 14 G C 0.097 175.030 174.900 0.055 0.000 0.985 14 G CA 0.306 45.422 45.100 0.028 0.000 0.625 14 G HN 0.608 nan 8.290 nan 0.000 0.536 15 L N 1.627 122.882 121.223 0.054 0.000 2.395 15 L HA 0.438 4.778 4.340 0.000 0.000 0.269 15 L C -1.649 175.260 176.870 0.065 0.000 1.133 15 L CA -2.031 52.862 54.840 0.088 0.000 0.812 15 L CB 0.435 42.554 42.059 0.100 0.000 1.125 15 L HN -0.091 nan 8.230 nan 0.000 0.452 16 P HA 0.069 nan 4.420 nan 0.000 0.267 16 P C -0.009 177.319 177.300 0.046 0.000 1.209 16 P CA -0.138 63.009 63.100 0.078 0.000 0.763 16 P CB 0.575 32.347 31.700 0.119 0.000 0.816 17 K N 1.656 122.073 120.400 0.029 0.000 2.089 17 K HA -0.163 4.157 4.320 0.000 0.000 0.210 17 K C 1.640 178.246 176.600 0.010 0.000 1.048 17 K CA 1.547 57.842 56.287 0.013 0.000 0.926 17 K CB -0.596 31.909 32.500 0.008 0.000 0.714 17 K HN 0.217 nan 8.250 nan 0.000 0.448 18 V N 1.248 121.169 119.914 0.012 0.000 2.427 18 V HA -0.212 3.908 4.120 0.000 0.000 0.248 18 V C 2.053 178.141 176.094 -0.011 0.000 1.051 18 V CA 1.577 63.877 62.300 -0.000 0.000 1.048 18 V CB -0.487 31.336 31.823 0.000 0.000 0.666 18 V HN 0.297 nan 8.190 nan 0.000 0.456 19 I N 0.373 120.938 120.570 -0.008 0.000 2.500 19 I HA -0.104 4.066 4.170 0.000 0.000 0.252 19 I C 2.637 178.740 176.117 -0.023 0.000 1.142 19 I CA 1.087 62.364 61.300 -0.039 0.000 1.451 19 I CB -0.535 37.446 38.000 -0.031 0.000 1.093 19 I HN 0.283 nan 8.210 nan 0.000 0.430 20 A N 0.966 123.795 122.820 0.015 0.000 1.855 20 A HA -0.212 4.108 4.320 0.000 0.000 0.215 20 A C 2.178 179.789 177.584 0.045 0.000 1.191 20 A CA 1.535 53.593 52.037 0.035 0.000 0.613 20 A CB -0.633 18.367 19.000 0.000 0.000 0.829 20 A HN 0.347 nan 8.150 nan 0.000 0.442 21 E N -0.671 119.542 120.200 0.023 0.000 2.108 21 E HA -0.198 4.152 4.350 0.000 0.000 0.203 21 E C 1.926 178.556 176.600 0.049 0.000 1.022 21 E CA 1.663 58.079 56.400 0.027 0.000 0.823 21 E CB -0.278 29.423 29.700 0.001 0.000 0.744 21 E HN 0.354 nan 8.360 nan 0.000 0.456 22 V N -0.108 119.821 119.914 0.026 0.000 2.407 22 V HA -0.236 3.885 4.120 0.000 0.000 0.245 22 V C 2.248 178.376 176.094 0.056 0.000 1.041 22 V CA 1.302 63.630 62.300 0.046 0.000 1.040 22 V CB -0.096 31.719 31.823 -0.012 0.000 0.671 22 V HN 0.512 nan 8.190 nan 0.000 0.455 23 C N 0.105 119.406 119.300 0.001 0.000 2.413 23 C HA -0.170 4.290 4.460 0.000 0.000 0.277 23 C C 2.442 177.483 174.990 0.083 0.000 1.265 23 C CA 0.840 59.836 59.018 -0.036 0.000 1.752 23 C CB -1.104 26.604 27.740 -0.053 0.000 1.998 23 C HN 0.615 nan 8.230 nan 0.000 0.489 24 D N -0.367 120.137 120.400 0.172 0.000 2.106 24 D HA -0.197 4.443 4.640 0.000 0.000 0.191 24 D C 1.684 178.058 176.300 0.125 0.000 0.997 24 D CA 1.804 55.900 54.000 0.159 0.000 0.834 24 D CB -0.610 40.269 40.800 0.132 0.000 0.956 24 D HN 0.728 nan 8.370 nan 0.000 0.448 25 Y N 1.442 121.739 120.300 -0.006 0.000 2.263 25 Y HA -0.039 4.511 4.550 0.000 0.000 0.292 25 Y C 2.175 178.047 175.900 -0.046 0.000 1.130 25 Y CA 0.909 58.995 58.100 -0.022 0.000 1.179 25 Y CB -0.382 38.064 38.460 -0.024 0.000 0.998 25 Y HN -0.109 nan 8.280 nan 0.000 0.532 26 L N 0.596 121.751 121.223 -0.114 0.000 2.189 26 L HA -0.264 4.076 4.340 0.000 0.000 0.214 26 L C 1.788 178.507 176.870 -0.252 0.000 1.097 26 L CA 1.355 56.037 54.840 -0.264 0.000 0.764 26 L CB -0.733 41.222 42.059 -0.173 0.000 0.900 26 L HN 0.296 nan 8.230 nan 0.000 0.436 27 N N -0.608 117.996 118.700 -0.160 0.000 2.457 27 N HA -0.086 4.654 4.740 0.000 0.000 0.180 27 N C 1.785 177.216 175.510 -0.130 0.000 1.050 27 N CA 1.002 53.977 53.050 -0.124 0.000 0.906 27 N CB -0.034 38.420 38.487 -0.055 0.000 0.968 27 N HN 0.217 nan 8.380 nan 0.000 0.445 28 T N 1.000 115.447 114.554 -0.178 0.000 2.915 28 T HA 0.069 4.420 4.350 0.000 0.000 0.269 28 T C 0.999 175.554 174.700 -0.242 0.000 1.071 28 T CA 0.484 62.467 62.100 -0.195 0.000 1.132 28 T CB 0.141 68.885 68.868 -0.206 0.000 0.878 28 T HN 0.076 nan 8.240 nan 0.000 0.479 29 L N 1.191 122.214 121.223 -0.333 0.000 2.439 29 L HA 0.376 4.717 4.340 0.000 0.000 0.259 29 L C 0.384 177.140 176.870 -0.190 0.000 1.129 29 L CA -0.844 53.815 54.840 -0.301 0.000 0.803 29 L CB 0.370 42.198 42.059 -0.386 0.000 1.161 29 L HN -0.052 nan 8.230 nan 0.000 0.462 30 D N 0.991 121.303 120.400 -0.146 0.000 2.479 30 D HA 0.186 4.827 4.640 0.000 0.000 0.218 30 D C 0.874 177.108 176.300 -0.109 0.000 1.131 30 D CA -0.066 53.872 54.000 -0.103 0.000 0.916 30 D CB 0.705 41.461 40.800 -0.074 0.000 1.022 30 D HN 0.398 nan 8.370 nan 0.000 0.515 31 L N 2.787 123.940 121.223 -0.116 0.000 2.042 31 L HA -0.196 4.144 4.340 0.000 0.000 0.210 31 L C 2.035 178.857 176.870 -0.080 0.000 1.076 31 L CA 0.831 55.602 54.840 -0.114 0.000 0.749 31 L CB -0.263 41.732 42.059 -0.107 0.000 0.893 31 L HN 0.429 nan 8.230 nan 0.000 0.432 32 N N 0.209 118.872 118.700 -0.061 0.000 2.166 32 N HA -0.158 4.582 4.740 0.000 0.000 0.186 32 N C 1.743 177.234 175.510 -0.032 0.000 1.019 32 N CA 1.504 54.530 53.050 -0.040 0.000 0.856 32 N CB -0.115 38.353 38.487 -0.032 0.000 0.993 32 N HN 0.334 nan 8.380 nan 0.000 0.426 33 A N 1.199 123.996 122.820 -0.038 0.000 2.167 33 A HA 0.113 4.433 4.320 0.000 0.000 0.214 33 A C 1.121 178.698 177.584 -0.012 0.000 1.151 33 A CA -0.043 51.981 52.037 -0.022 0.000 0.735 33 A CB -0.291 18.694 19.000 -0.025 0.000 0.802 33 A HN 0.141 nan 8.150 nan 0.000 0.467 34 L N 0.787 121.987 121.223 -0.038 0.000 2.514 34 L HA 0.050 4.390 4.340 0.000 0.000 0.280 34 L C 0.605 177.519 176.870 0.073 0.000 1.223 34 L CA 0.011 54.828 54.840 -0.037 0.000 0.864 34 L CB 0.346 42.325 42.059 -0.133 0.000 1.118 34 L HN 0.353 nan 8.230 nan 0.000 0.494 35 E N 2.455 122.782 120.200 0.212 0.000 2.301 35 E HA 0.138 4.489 4.350 0.000 0.000 0.275 35 E C -0.477 176.247 176.600 0.207 0.000 1.030 35 E CA -0.681 55.823 56.400 0.174 0.000 0.852 35 E CB 0.775 30.571 29.700 0.159 0.000 1.060 35 E HN 0.463 nan 8.360 nan 0.000 0.401 36 N N 1.515 120.272 118.700 0.095 0.000 2.479 36 N HA 0.279 5.019 4.740 0.000 0.000 0.257 36 N C 0.153 175.689 175.510 0.043 0.000 1.232 36 N CA 0.737 53.834 53.050 0.079 0.000 0.920 36 N CB 1.315 39.824 38.487 0.036 0.000 1.105 36 N HN 0.717 nan 8.380 nan 0.000 0.444 37 G N 0.220 109.043 108.800 0.039 0.000 2.340 37 G HA2 -0.041 3.920 3.960 0.000 0.000 0.282 37 G HA3 -0.041 3.920 3.960 0.000 0.000 0.282 37 G C -1.414 173.459 174.900 -0.045 0.000 1.312 37 G CA -0.922 44.147 45.100 -0.052 0.000 0.942 37 G HN 0.623 nan 8.290 nan 0.000 0.495 38 R N 0.536 120.972 120.500 -0.107 0.000 2.255 38 R HA 0.543 4.884 4.340 0.000 0.000 0.326 38 R C -0.975 175.291 176.300 -0.057 0.000 0.986 38 R CA -0.573 55.522 56.100 -0.009 0.000 0.847 38 R CB 0.297 30.570 30.300 -0.045 0.000 1.111 38 R HN 0.681 nan 8.270 nan 0.000 0.452 39 H N 3.180 122.303 119.070 0.088 0.000 2.505 39 H HA 0.196 4.752 4.556 0.000 0.000 0.338 39 H C -0.650 174.746 175.328 0.113 0.000 1.057 39 H CA -0.842 55.254 56.048 0.080 0.000 1.202 39 H CB 1.895 31.706 29.762 0.082 0.000 1.466 39 H HN 0.577 nan 8.280 nan 0.000 0.499 40 D N 2.058 122.572 120.400 0.190 0.000 2.358 40 D HA 0.190 4.830 4.640 0.000 0.000 0.244 40 D C 1.021 177.391 176.300 0.117 0.000 1.163 40 D CA -0.051 54.041 54.000 0.153 0.000 0.945 40 D CB 2.229 43.079 40.800 0.084 0.000 1.152 40 D HN 0.503 nan 8.370 nan 0.000 0.451 41 I N -0.225 120.380 120.570 0.058 0.000 3.493 41 I HA -0.005 4.166 4.170 0.000 0.000 0.262 41 I C 0.761 176.815 176.117 -0.104 0.000 1.085 41 I CA -0.268 61.000 61.300 -0.053 0.000 1.692 41 I CB 0.395 38.358 38.000 -0.060 0.000 1.712 41 I HN 0.211 nan 8.210 nan 0.000 0.412 42 N N 0.737 119.403 118.700 -0.057 0.000 2.823 42 N HA 0.137 4.877 4.740 0.000 0.000 0.324 42 N C -0.386 175.133 175.510 0.015 0.000 1.336 42 N CA -0.283 52.746 53.050 -0.035 0.000 0.861 42 N CB 0.293 38.762 38.487 -0.031 0.000 1.157 42 N HN -0.002 nan 8.380 nan 0.000 0.585 43 D N 0.349 120.761 120.400 0.019 0.000 2.363 43 D HA 0.004 4.644 4.640 0.000 0.000 0.220 43 D C 0.900 177.245 176.300 0.075 0.000 0.994 43 D CA 1.016 55.039 54.000 0.040 0.000 0.890 43 D CB 0.335 41.151 40.800 0.026 0.000 0.906 43 D HN 0.399 nan 8.370 nan 0.000 0.530 44 Q N -0.937 118.915 119.800 0.086 0.000 2.360 44 Q HA 0.234 4.575 4.340 0.000 0.000 0.261 44 Q C 0.293 176.399 176.000 0.177 0.000 0.802 44 Q CA 0.038 55.919 55.803 0.129 0.000 0.983 44 Q CB 1.602 30.383 28.738 0.073 0.000 1.211 44 Q HN 0.164 nan 8.270 nan 0.000 0.523 45 I N 1.972 122.605 120.570 0.105 0.000 2.359 45 I HA 0.276 4.447 4.170 0.000 0.000 0.294 45 I C -0.552 175.632 176.117 0.112 0.000 0.987 45 I CA -1.059 60.274 61.300 0.055 0.000 1.225 45 I CB 0.764 38.757 38.000 -0.012 0.000 1.366 45 I HN 0.032 nan 8.210 nan 0.000 0.466 46 Y N 3.747 124.065 120.300 0.030 0.000 2.773 46 Y HA 0.881 5.431 4.550 0.000 0.000 0.323 46 Y C -0.760 175.154 175.900 0.023 0.000 1.183 46 Y CA -1.642 56.472 58.100 0.023 0.000 1.144 46 Y CB 1.322 39.784 38.460 0.004 0.000 1.340 46 Y HN 0.449 nan 8.280 nan 0.000 0.531 47 M N 1.689 121.430 119.600 0.235 0.000 2.484 47 M HA 0.489 4.969 4.480 0.000 0.000 0.289 47 M C -2.281 174.166 176.300 0.245 0.000 1.206 47 M CA -0.519 54.864 55.300 0.139 0.000 0.892 47 M CB 2.059 34.746 32.600 0.144 0.000 1.712 47 M HN 0.785 nan 8.290 nan 0.000 0.462 48 N N 2.350 121.143 118.700 0.155 0.000 2.296 48 N HA 0.608 5.349 4.740 0.000 0.000 0.294 48 N C -1.820 173.760 175.510 0.116 0.000 1.033 48 N CA -0.346 52.797 53.050 0.156 0.000 0.839 48 N CB 2.692 41.255 38.487 0.127 0.000 1.395 48 N HN 0.402 nan 8.380 nan 0.000 0.479 49 V N 3.512 123.510 119.914 0.139 0.000 2.495 49 V HA 0.616 4.736 4.120 0.000 0.000 0.298 49 V C 0.018 176.157 176.094 0.075 0.000 1.031 49 V CA -0.604 61.758 62.300 0.103 0.000 0.871 49 V CB 1.561 33.477 31.823 0.156 0.000 0.988 49 V HN 0.578 nan 8.190 nan 0.000 0.432 50 M N 2.969 122.598 119.600 0.048 0.000 2.484 50 M HA 0.735 5.215 4.480 0.000 0.000 0.289 50 M C -1.287 175.028 176.300 0.025 0.000 1.206 50 M CA -0.692 54.628 55.300 0.033 0.000 0.892 50 M CB 3.015 35.632 32.600 0.029 0.000 1.712 50 M HN 0.476 nan 8.290 nan 0.000 0.462 51 E N 2.180 122.390 120.200 0.018 0.000 2.502 51 E HA 0.448 4.798 4.350 0.000 0.000 0.261 51 E C -2.379 174.226 176.600 0.008 0.000 0.974 51 E CA -1.377 55.031 56.400 0.013 0.000 0.795 51 E CB 1.617 31.324 29.700 0.011 0.000 1.385 51 E HN 0.565 nan 8.360 nan 0.000 0.400 62 A N 1.198 123.918 122.820 -0.168 0.000 2.279 62 A HA 0.544 4.864 4.320 0.000 0.000 0.303 62 A C -0.685 176.782 177.584 -0.196 0.000 1.108 62 A CA -0.382 51.541 52.037 -0.191 0.000 0.830 62 A CB 0.865 19.763 19.000 -0.170 0.000 1.106 62 A HN 0.720 nan 8.150 nan 0.000 0.493 63 E N -0.430 119.582 120.200 -0.313 0.000 2.299 63 E HA 0.717 5.067 4.350 0.000 0.000 0.265 63 E C -1.340 174.919 176.600 -0.568 0.000 0.911 63 E CA -0.619 55.557 56.400 -0.374 0.000 0.789 63 E CB 2.033 31.415 29.700 -0.530 0.000 1.246 63 E HN 0.653 nan 8.360 nan 0.000 0.427 64 L N 0.650 121.620 121.223 -0.420 0.000 2.671 64 L HA 0.569 4.909 4.340 0.000 0.000 0.259 64 L C -1.855 174.788 176.870 -0.380 0.000 1.021 64 L CA -0.692 53.874 54.840 -0.456 0.000 0.871 64 L CB 2.214 44.145 42.059 -0.213 0.000 1.472 64 L HN 0.673 nan 8.230 nan 0.000 0.410 65 H N 0.218 119.341 119.070 0.087 0.000 2.865 65 H HA 0.466 5.022 4.556 0.000 0.000 0.372 65 H C -0.595 174.759 175.328 0.043 0.000 1.173 65 H CA -0.476 55.651 56.048 0.132 0.000 1.147 65 H CB 1.968 31.865 29.762 0.226 0.000 1.805 65 H HN 0.782 nan 8.280 nan 0.000 0.553 66 H N -0.404 118.712 119.070 0.077 0.000 2.545 66 H HA 0.107 4.663 4.556 0.000 0.000 0.283 66 H C 0.687 176.065 175.328 0.083 0.000 0.997 66 H CA 0.214 56.202 56.048 -0.099 0.000 1.269 66 H CB 1.558 31.210 29.762 -0.182 0.000 1.451 66 H HN 0.565 nan 8.280 nan 0.000 0.508 67 E N 0.314 120.700 120.200 0.310 0.000 2.201 67 E HA 0.045 4.395 4.350 0.000 0.000 0.193 67 E C -0.432 176.097 176.600 -0.119 0.000 0.957 67 E CA 0.360 56.825 56.400 0.108 0.000 0.858 67 E CB 0.536 30.327 29.700 0.151 0.000 0.816 67 E HN 0.263 nan 8.360 nan 0.000 0.475 68 Y N 0.512 120.872 120.300 0.100 0.000 2.496 68 Y HA 0.300 4.850 4.550 0.000 0.000 0.331 68 Y C 0.034 175.966 175.900 0.054 0.000 1.140 68 Y CA -1.493 56.620 58.100 0.022 0.000 1.166 68 Y CB 0.853 39.258 38.460 -0.093 0.000 1.249 68 Y HN -0.113 nan 8.280 nan 0.000 0.479 69 L N -0.899 120.410 121.223 0.143 0.000 2.376 69 L HA 0.740 5.080 4.340 0.000 0.000 0.267 69 L C -1.067 175.824 176.870 0.036 0.000 1.035 69 L CA -1.004 53.876 54.840 0.067 0.000 0.800 69 L CB 0.733 42.704 42.059 -0.147 0.000 1.290 69 L HN 0.325 nan 8.230 nan 0.000 0.462 70 D N 0.091 120.497 120.400 0.009 0.000 2.375 70 D HA 0.512 5.152 4.640 0.000 0.000 0.247 70 D C -0.928 175.261 176.300 -0.184 0.000 1.061 70 D CA -0.130 53.839 54.000 -0.051 0.000 0.834 70 D CB 2.204 43.032 40.800 0.046 0.000 1.247 70 D HN 0.411 nan 8.370 nan 0.000 0.489 71 V N 3.442 123.254 119.914 -0.171 0.000 2.318 71 V HA 0.188 4.308 4.120 0.000 0.000 0.271 71 V C 0.246 176.248 176.094 -0.154 0.000 1.030 71 V CA -0.705 61.480 62.300 -0.193 0.000 0.844 71 V CB 0.482 32.182 31.823 -0.205 0.000 1.015 71 V HN 0.312 nan 8.190 nan 0.000 0.460 72 Q N 3.598 123.297 119.800 -0.168 0.000 2.243 72 Q HA 0.647 4.987 4.340 0.000 0.000 0.252 72 Q C -0.983 175.001 176.000 -0.026 0.000 0.909 72 Q CA -0.558 55.198 55.803 -0.078 0.000 0.922 72 Q CB 2.659 31.365 28.738 -0.053 0.000 1.215 72 Q HN 0.546 nan 8.270 nan 0.000 0.427 73 V N 3.390 123.295 119.914 -0.015 0.000 2.488 73 V HA 0.175 4.295 4.120 0.000 0.000 0.293 73 V C -0.558 175.535 176.094 -0.002 0.000 1.027 73 V CA -0.840 61.458 62.300 -0.003 0.000 0.862 73 V CB 1.385 33.177 31.823 -0.051 0.000 1.008 73 V HN 0.623 nan 8.190 nan 0.000 0.428 74 L N 5.137 126.366 121.223 0.010 0.000 2.397 74 L HA 0.485 4.825 4.340 0.000 0.000 0.271 74 L C 0.573 177.438 176.870 -0.009 0.000 1.148 74 L CA 0.799 55.643 54.840 0.007 0.000 0.825 74 L CB 0.780 42.846 42.059 0.012 0.000 1.117 74 L HN 0.627 nan 8.230 nan 0.000 0.456 75 I N 2.166 122.728 120.570 -0.012 0.000 3.971 75 I HA 0.290 4.461 4.170 0.000 0.000 0.303 75 I C 0.549 176.656 176.117 -0.018 0.000 1.233 75 I CA -0.166 61.120 61.300 -0.024 0.000 1.346 75 I CB 0.150 38.132 38.000 -0.030 0.000 1.273 75 I HN 0.490 nan 8.210 nan 0.000 0.448 76 R N 0.424 120.918 120.500 -0.009 0.000 2.626 76 R HA 0.582 4.922 4.340 0.000 0.000 0.274 76 R C -0.536 175.763 176.300 -0.000 0.000 1.031 76 R CA 0.021 56.117 56.100 -0.006 0.000 0.898 76 R CB 2.486 32.782 30.300 -0.007 0.000 1.222 76 R HN 0.243 nan 8.270 nan 0.000 0.455 77 G N 0.523 109.324 108.800 0.001 0.000 2.378 77 G HA2 -0.118 3.843 3.960 0.000 0.000 0.198 77 G HA3 -0.118 3.843 3.960 0.000 0.000 0.198 77 G C -1.173 173.731 174.900 0.007 0.000 1.223 77 G CA -0.575 44.528 45.100 0.004 0.000 1.088 77 G HN 0.577 nan 8.290 nan 0.000 0.530 78 T N 0.429 114.990 114.554 0.011 0.000 2.982 78 T HA 0.627 4.978 4.350 0.000 0.000 0.321 78 T C -1.247 173.465 174.700 0.019 0.000 1.229 78 T CA -0.118 61.991 62.100 0.014 0.000 1.044 78 T CB 2.122 70.998 68.868 0.013 0.000 1.184 78 T HN 0.825 nan 8.240 nan 0.000 0.477 79 E N 2.104 122.320 120.200 0.026 0.000 2.366 79 E HA 0.395 4.745 4.350 0.000 0.000 0.278 79 E C -1.522 175.102 176.600 0.040 0.000 0.923 79 E CA -0.767 55.652 56.400 0.031 0.000 0.761 79 E CB 1.316 31.038 29.700 0.036 0.000 1.231 79 E HN 0.428 nan 8.360 nan 0.000 0.443 80 N N 3.201 121.923 118.700 0.037 0.000 2.417 80 N HA 0.424 5.164 4.740 0.000 0.000 0.274 80 N C -0.895 174.640 175.510 0.041 0.000 0.987 80 N CA -0.267 52.808 53.050 0.041 0.000 0.912 80 N CB 1.088 39.593 38.487 0.030 0.000 1.177 80 N HN 0.391 nan 8.380 nan 0.000 0.490 81 I N 1.005 121.608 120.570 0.055 0.000 2.412 81 I HA 0.231 4.401 4.170 0.000 0.000 0.296 81 I C 0.653 176.755 176.117 -0.024 0.000 0.987 81 I CA -0.604 60.723 61.300 0.046 0.000 1.180 81 I CB 1.576 39.658 38.000 0.137 0.000 1.340 81 I HN 0.232 nan 8.210 nan 0.000 0.455 82 E N 4.128 124.287 120.200 -0.069 0.000 2.301 82 E HA 0.601 4.951 4.350 0.000 0.000 0.275 82 E C -1.303 175.151 176.600 -0.243 0.000 1.030 82 E CA -0.332 55.983 56.400 -0.142 0.000 0.852 82 E CB 1.663 31.301 29.700 -0.104 0.000 1.060 82 E HN 0.264 nan 8.360 nan 0.000 0.401 83 V N 2.210 121.910 119.914 -0.356 0.000 2.752 83 V HA 0.535 4.655 4.120 0.000 0.000 0.302 83 V C -0.132 175.682 176.094 -0.468 0.000 1.133 83 V CA -0.708 61.289 62.300 -0.506 0.000 0.919 83 V CB 2.139 33.550 31.823 -0.687 0.000 1.026 83 V HN 0.757 nan 8.190 nan 0.000 0.429 84 G N 2.120 110.760 108.800 -0.267 0.000 2.473 84 G HA2 0.704 4.665 3.960 0.000 0.000 0.321 84 G HA3 0.704 4.665 3.960 0.000 0.000 0.321 84 G C 0.263 175.171 174.900 0.013 0.000 1.200 84 G CA 0.132 45.158 45.100 -0.123 0.000 0.963 84 G HN 1.075 nan 8.290 nan 0.000 0.483 85 A N 0.245 123.161 122.820 0.159 0.000 2.358 85 A HA 0.441 4.761 4.320 0.000 0.000 0.223 85 A C 1.200 178.890 177.584 0.177 0.000 1.218 85 A CA 0.417 52.578 52.037 0.206 0.000 0.942 85 A CB 0.096 19.285 19.000 0.314 0.000 1.005 85 A HN 0.560 nan 8.150 nan 0.000 0.514 86 T N 0.255 114.904 114.554 0.158 0.000 2.913 86 T HA 0.299 4.650 4.350 0.000 0.000 0.297 86 T C -0.241 174.556 174.700 0.162 0.000 1.029 86 T CA 0.124 62.315 62.100 0.150 0.000 1.104 86 T CB 0.251 69.195 68.868 0.126 0.000 0.964 86 T HN 0.263 nan 8.240 nan 0.000 0.532 87 Y N 5.705 126.028 120.300 0.037 0.000 2.610 87 Y HA 0.212 4.762 4.550 0.000 0.000 0.332 87 Y C -1.636 174.277 175.900 0.021 0.000 1.201 87 Y CA -1.717 56.391 58.100 0.014 0.000 1.465 87 Y CB 0.360 38.794 38.460 -0.043 0.000 1.283 87 Y HN 0.415 nan 8.280 nan 0.000 0.563 88 P HA 0.007 nan 4.420 nan 0.000 0.274 88 P C -1.037 176.229 177.300 -0.057 0.000 1.237 88 P CA -0.437 62.583 63.100 -0.133 0.000 0.793 88 P CB 0.709 32.238 31.700 -0.286 0.000 0.977 89 N N 1.981 120.733 118.700 0.086 0.000 2.415 89 N HA 0.052 4.792 4.740 0.000 0.000 0.250 89 N C 1.038 176.641 175.510 0.155 0.000 1.127 89 N CA 0.010 53.129 53.050 0.115 0.000 0.945 89 N CB -0.249 38.311 38.487 0.121 0.000 1.196 89 N HN 0.349 nan 8.380 nan 0.000 0.499 90 L N 2.185 123.455 121.223 0.078 0.000 2.376 90 L HA -0.111 4.229 4.340 0.000 0.000 0.219 90 L C 2.171 179.152 176.870 0.185 0.000 1.133 90 L CA 0.721 55.602 54.840 0.068 0.000 0.816 90 L CB -0.267 41.804 42.059 0.019 0.000 0.933 90 L HN 0.563 nan 8.230 nan 0.000 0.449 91 S N -0.683 115.105 115.700 0.147 0.000 2.481 91 S HA -0.118 4.353 4.470 0.000 0.000 0.231 91 S C 1.697 176.375 174.600 0.129 0.000 0.996 91 S CA 0.529 58.801 58.200 0.121 0.000 0.942 91 S CB -0.091 63.159 63.200 0.083 0.000 0.768 91 S HN 0.375 nan 8.310 nan 0.000 0.520 92 K N -0.308 120.189 120.400 0.163 0.000 2.404 92 K HA 0.236 4.556 4.320 0.000 0.000 0.194 92 K C -0.780 175.869 176.600 0.082 0.000 1.023 92 K CA -0.142 56.205 56.287 0.099 0.000 1.094 92 K CB 0.129 32.670 32.500 0.068 0.000 0.841 92 K HN 0.395 nan 8.250 nan 0.000 0.523 93 Y N 2.031 122.355 120.300 0.040 0.000 2.334 93 Y HA 0.091 4.641 4.550 0.000 0.000 0.328 93 Y C 0.549 176.483 175.900 0.056 0.000 1.130 93 Y CA -0.715 57.413 58.100 0.047 0.000 1.163 93 Y CB 0.860 39.361 38.460 0.068 0.000 1.207 93 Y HN -0.023 nan 8.280 nan 0.000 0.471 94 E N 2.169 122.434 120.200 0.109 0.000 2.442 94 E HA -0.023 4.328 4.350 0.000 0.000 0.260 94 E C -0.634 176.071 176.600 0.176 0.000 1.148 94 E CA -0.245 56.220 56.400 0.109 0.000 0.976 94 E CB 0.385 30.127 29.700 0.070 0.000 0.967 94 E HN 0.519 nan 8.360 nan 0.000 0.454 95 D N 0.217 120.691 120.400 0.123 0.000 2.451 95 D HA 0.003 4.643 4.640 0.000 0.000 0.259 95 D C -0.473 175.890 176.300 0.105 0.000 1.201 95 D CA -0.372 53.714 54.000 0.143 0.000 1.028 95 D CB 0.110 40.985 40.800 0.125 0.000 1.095 95 D HN 0.337 nan 8.370 nan 0.000 0.539 96 Y N 0.224 120.506 120.300 -0.029 0.000 2.309 96 Y HA 0.184 4.734 4.550 0.000 0.000 0.327 96 Y C -0.099 175.656 175.900 -0.242 0.000 1.172 96 Y CA -0.490 57.515 58.100 -0.159 0.000 1.280 96 Y CB 0.718 39.102 38.460 -0.128 0.000 1.234 96 Y HN 0.279 nan 8.280 nan 0.000 0.512 97 N N 4.973 123.056 118.700 -1.029 0.000 2.476 97 N HA 0.085 4.826 4.740 0.000 0.000 0.257 97 N C 0.012 174.854 175.510 -1.113 0.000 0.970 97 N CA -0.159 52.367 53.050 -0.872 0.000 0.938 97 N CB 1.256 39.099 38.487 -1.072 0.000 1.144 97 N HN 0.960 nan 8.380 nan 0.000 0.500 98 E N 2.378 122.189 120.200 -0.649 0.000 2.338 98 E HA -0.028 4.323 4.350 0.000 0.000 0.197 98 E C 1.431 177.872 176.600 -0.264 0.000 1.007 98 E CA 0.927 57.086 56.400 -0.402 0.000 0.849 98 E CB 0.273 29.959 29.700 -0.022 0.000 0.774 98 E HN 0.741 nan 8.360 nan 0.000 0.506 99 A N 0.860 123.521 122.820 -0.264 0.000 1.854 99 A HA -0.119 4.201 4.320 0.000 0.000 0.214 99 A C 1.402 178.919 177.584 -0.111 0.000 1.192 99 A CA 1.410 53.363 52.037 -0.140 0.000 0.611 99 A CB -0.060 18.871 19.000 -0.115 0.000 0.832 99 A HN 0.070 nan 8.150 nan 0.000 0.442 100 D N -0.218 120.094 120.400 -0.146 0.000 2.358 100 D HA 0.212 4.852 4.640 0.000 0.000 0.224 100 D C -0.597 175.707 176.300 0.006 0.000 1.123 100 D CA 0.230 54.222 54.000 -0.012 0.000 0.833 100 D CB -0.168 40.751 40.800 0.199 0.000 0.946 100 D HN 0.338 nan 8.370 nan 0.000 0.505 101 D N 0.815 121.115 120.400 -0.167 0.000 3.003 101 D HA -0.263 4.378 4.640 0.000 0.000 0.223 101 D C -1.170 175.184 176.300 0.089 0.000 1.204 101 D CA 0.969 54.916 54.000 -0.089 0.000 0.828 101 D CB -1.033 39.909 40.800 0.236 0.000 0.918 101 D HN 0.392 nan 8.370 nan 0.000 0.401 102 Y N -1.007 119.103 120.300 -0.316 0.000 2.641 102 Y HA 0.609 5.159 4.550 0.000 0.000 0.333 102 Y C -1.289 174.596 175.900 -0.024 0.000 1.174 102 Y CA -1.101 56.980 58.100 -0.032 0.000 1.057 102 Y CB 0.705 39.204 38.460 0.065 0.000 1.322 102 Y HN 0.088 nan 8.280 nan 0.000 0.457 103 Q N 2.696 122.718 119.800 0.370 0.000 2.451 103 Q HA 0.819 5.159 4.340 0.000 0.000 0.281 103 Q C -1.549 174.728 176.000 0.463 0.000 1.099 103 Q CA -1.166 54.882 55.803 0.408 0.000 0.806 103 Q CB 3.523 32.523 28.738 0.437 0.000 1.419 103 Q HN 0.730 nan 8.270 nan 0.000 0.427 104 L N 0.131 121.556 121.223 0.337 0.000 2.301 104 L HA 0.884 5.224 4.340 0.000 0.000 0.264 104 L C -0.756 175.926 176.870 -0.312 0.000 1.016 104 L CA -1.077 53.800 54.840 0.062 0.000 0.821 104 L CB 2.164 44.241 42.059 0.029 0.000 1.346 104 L HN 0.794 nan 8.230 nan 0.000 0.429 105 C N -0.322 118.670 119.300 -0.513 0.000 3.302 105 C HA 0.647 5.107 4.460 0.000 0.000 0.347 105 C C 0.862 175.634 174.990 -0.364 0.000 1.218 105 C CA -0.009 58.617 59.018 -0.653 0.000 1.234 105 C CB 1.285 28.168 27.740 -1.428 0.000 1.551 105 C HN 0.991 nan 8.230 nan 0.000 0.501 106 A N 1.535 124.204 122.820 -0.252 0.000 2.169 106 A HA 0.318 4.638 4.320 0.000 0.000 0.212 106 A C 0.418 177.920 177.584 -0.137 0.000 1.153 106 A CA 1.189 53.132 52.037 -0.156 0.000 0.756 106 A CB -0.206 18.728 19.000 -0.111 0.000 0.813 106 A HN 0.891 nan 8.150 nan 0.000 0.471 107 D N -1.559 118.744 120.400 -0.161 0.000 2.596 107 D HA 0.582 5.222 4.640 0.000 0.000 0.234 107 D C -1.225 175.025 176.300 -0.084 0.000 1.181 107 D CA -0.158 53.781 54.000 -0.101 0.000 0.856 107 D CB 1.799 42.557 40.800 -0.071 0.000 1.498 107 D HN 0.090 nan 8.370 nan 0.000 0.446 108 I N 1.195 121.738 120.570 -0.045 0.000 2.533 108 I HA 0.214 4.385 4.170 0.000 0.000 0.290 108 I C -0.646 175.476 176.117 0.009 0.000 1.056 108 I CA -0.842 60.448 61.300 -0.017 0.000 1.057 108 I CB 2.186 40.155 38.000 -0.052 0.000 1.240 108 I HN 0.056 nan 8.210 nan 0.000 0.423 109 D N 5.782 126.205 120.400 0.037 0.000 2.210 109 D HA 0.183 4.823 4.640 0.000 0.000 0.249 109 D C -0.278 176.063 176.300 0.069 0.000 1.062 109 D CA -0.139 53.891 54.000 0.051 0.000 0.891 109 D CB 1.586 42.423 40.800 0.061 0.000 1.186 109 D HN 0.543 nan 8.370 nan 0.000 0.432 110 D N 0.354 120.803 120.400 0.083 0.000 3.068 110 D HA -0.143 4.497 4.640 0.000 0.000 0.218 110 D C -0.247 176.164 176.300 0.186 0.000 1.145 110 D CA 0.761 54.836 54.000 0.126 0.000 0.896 110 D CB -0.824 40.055 40.800 0.132 0.000 1.105 110 D HN 0.470 nan 8.370 nan 0.000 0.423 111 K N 0.066 120.541 120.400 0.124 0.000 2.436 111 K HA 0.327 4.647 4.320 0.000 0.000 0.275 111 K C 0.569 177.300 176.600 0.218 0.000 0.999 111 K CA 0.340 56.671 56.287 0.074 0.000 0.980 111 K CB 0.367 32.884 32.500 0.029 0.000 0.919 111 K HN 0.160 nan 8.250 nan 0.000 0.484 112 F N -1.928 118.036 119.950 0.024 0.000 2.650 112 F HA 0.440 4.968 4.527 0.000 0.000 0.320 112 F C -0.532 175.286 175.800 0.029 0.000 1.091 112 F CA -1.148 56.868 58.000 0.027 0.000 0.962 112 F CB 1.198 40.218 39.000 0.033 0.000 1.363 112 F HN 0.105 nan 8.300 nan 0.000 0.482 113 T N 2.114 116.804 114.554 0.228 0.000 2.756 113 T HA 0.539 4.889 4.350 0.000 0.000 0.290 113 T C -0.730 174.081 174.700 0.184 0.000 0.985 113 T CA -0.476 61.690 62.100 0.109 0.000 0.955 113 T CB 1.066 69.985 68.868 0.085 0.000 0.930 113 T HN 0.542 nan 8.240 nan 0.000 0.451 114 V N 4.483 124.471 119.914 0.123 0.000 2.406 114 V HA 0.294 4.414 4.120 0.000 0.000 0.272 114 V C 0.741 176.895 176.094 0.099 0.000 1.043 114 V CA -0.527 61.864 62.300 0.152 0.000 0.915 114 V CB 1.373 33.295 31.823 0.166 0.000 0.988 114 V HN 0.866 nan 8.190 nan 0.000 0.466 115 T N 7.463 122.068 114.554 0.085 0.000 2.743 115 T HA 0.452 4.803 4.350 0.000 0.000 0.293 115 T C 0.018 174.747 174.700 0.048 0.000 0.945 115 T CA -0.229 61.906 62.100 0.059 0.000 1.030 115 T CB 0.296 69.192 68.868 0.048 0.000 0.912 115 T HN 0.422 nan 8.240 nan 0.000 0.483 116 M N 3.855 123.481 119.600 0.043 0.000 2.264 116 M HA 0.457 4.938 4.480 0.000 0.000 0.352 116 M C 0.082 176.394 176.300 0.019 0.000 1.173 116 M CA -0.544 54.775 55.300 0.031 0.000 1.075 116 M CB 1.607 34.230 32.600 0.039 0.000 1.621 116 M HN 0.407 nan 8.290 nan 0.000 0.457 117 K N 2.041 122.447 120.400 0.009 0.000 2.352 117 K HA 0.627 4.947 4.320 0.000 0.000 0.240 117 K C -2.653 173.946 176.600 -0.002 0.000 1.017 117 K CA -1.867 54.423 56.287 0.005 0.000 0.851 117 K CB 1.178 33.680 32.500 0.003 0.000 1.261 117 K HN 0.262 nan 8.250 nan 0.000 0.451 118 P HA -0.050 nan 4.420 nan 0.000 0.265 118 P C -0.503 176.787 177.300 -0.017 0.000 1.187 118 P CA 0.523 63.617 63.100 -0.011 0.000 0.766 118 P CB 0.421 32.112 31.700 -0.013 0.000 0.820 119 K N -0.462 119.924 120.400 -0.023 0.000 2.945 119 K HA -0.133 4.187 4.320 0.000 0.000 0.418 119 K C 0.330 176.929 176.600 -0.002 0.000 0.442 119 K CA 0.655 56.925 56.287 -0.029 0.000 1.845 119 K CB -1.571 30.908 32.500 -0.035 0.000 0.790 119 K HN 0.424 nan 8.250 nan 0.000 0.413 120 M N 1.836 121.432 119.600 -0.007 0.000 2.251 120 M HA 0.150 4.630 4.480 0.000 0.000 0.343 120 M C 0.259 176.592 176.300 0.055 0.000 1.245 120 M CA 0.714 56.000 55.300 -0.024 0.000 1.061 120 M CB -0.318 32.266 32.600 -0.027 0.000 1.723 120 M HN 0.210 nan 8.290 nan 0.000 0.449 121 F N 0.927 120.821 119.950 -0.094 0.000 2.611 121 F HA 0.924 5.451 4.527 0.000 0.000 0.324 121 F C -1.239 174.470 175.800 -0.152 0.000 1.061 121 F CA -1.302 56.624 58.000 -0.124 0.000 0.954 121 F CB 1.475 40.394 39.000 -0.136 0.000 1.301 121 F HN 0.559 nan 8.300 nan 0.000 0.482 122 A N 1.949 124.790 122.820 0.035 0.000 2.437 122 A HA 0.694 5.014 4.320 0.000 0.000 0.293 122 A C -2.020 175.216 177.584 -0.580 0.000 1.038 122 A CA -0.718 51.109 52.037 -0.350 0.000 0.708 122 A CB 1.307 19.974 19.000 -0.554 0.000 1.251 122 A HN 0.834 nan 8.150 nan 0.000 0.409 123 V N 2.649 122.266 119.914 -0.496 0.000 2.384 123 V HA 0.588 4.708 4.120 0.000 0.000 0.287 123 V C -1.200 174.615 176.094 -0.465 0.000 1.020 123 V CA -0.288 61.749 62.300 -0.438 0.000 0.850 123 V CB 0.747 32.449 31.823 -0.202 0.000 0.987 123 V HN 0.657 nan 8.190 nan 0.000 0.436 124 F N 3.894 123.754 119.950 -0.150 0.000 2.467 124 F HA 0.626 5.154 4.527 0.001 0.000 0.336 124 F C -0.022 175.760 175.800 -0.031 0.000 1.123 124 F CA -1.261 56.689 58.000 -0.084 0.000 0.964 124 F CB 0.862 39.678 39.000 -0.306 0.000 1.136 124 F HN 0.351 nan 8.300 nan 0.000 0.447 125 Y N 2.446 122.906 120.300 0.266 0.000 2.299 125 Y HA 0.320 4.870 4.550 0.001 0.000 0.335 125 Y C -1.867 174.198 175.900 0.274 0.000 1.287 125 Y CA -2.203 56.037 58.100 0.233 0.000 1.424 125 Y CB -0.013 38.565 38.460 0.197 0.000 1.326 125 Y HN 0.393 nan 8.280 nan 0.000 0.567 126 P HA -0.125 nan 4.420 nan 0.000 0.263 126 P C -0.902 176.611 177.300 0.354 0.000 1.168 126 P CA 1.159 64.452 63.100 0.322 0.000 0.759 126 P CB -0.021 31.862 31.700 0.306 0.000 0.782 127 Y N -1.352 119.041 120.300 0.154 0.000 4.929 127 Y HA -0.248 4.303 4.550 0.000 0.000 0.253 127 Y C 0.595 176.479 175.900 -0.026 0.000 0.946 127 Y CA 0.863 58.935 58.100 -0.046 0.000 1.905 127 Y CB -2.187 36.175 38.460 -0.163 0.000 1.400 127 Y HN 0.440 nan 8.280 nan 0.000 0.531 128 E N 3.358 123.701 120.200 0.238 0.000 2.194 128 E HA 0.190 4.540 4.350 0.000 0.000 0.284 128 E C -2.233 174.442 176.600 0.126 0.000 1.035 128 E CA -1.810 54.702 56.400 0.187 0.000 0.836 128 E CB 0.843 30.715 29.700 0.287 0.000 1.070 128 E HN 0.057 nan 8.360 nan 0.000 0.401 129 P HA 0.144 nan 4.420 nan 0.000 0.282 129 P C -1.140 176.070 177.300 -0.149 0.000 1.249 129 P CA -0.149 62.918 63.100 -0.055 0.000 0.806 129 P CB 1.222 32.909 31.700 -0.022 0.000 0.984 130 H N -0.103 118.724 119.070 -0.405 0.000 2.990 130 H HA 0.533 5.089 4.556 0.000 0.000 0.336 130 H C -1.205 173.953 175.328 -0.282 0.000 1.306 130 H CA -1.049 54.692 56.048 -0.511 0.000 1.118 130 H CB 1.611 30.843 29.762 -0.884 0.000 1.856 130 H HN 0.388 nan 8.280 nan 0.000 0.538 131 K N 1.117 121.441 120.400 -0.126 0.000 3.072 131 K HA 0.214 4.534 4.320 0.000 0.000 0.216 131 K C -3.107 173.472 176.600 -0.035 0.000 1.253 131 K CA -1.407 54.812 56.287 -0.113 0.000 0.891 131 K CB 0.972 33.399 32.500 -0.123 0.000 1.224 131 K HN 0.227 nan 8.250 nan 0.000 0.570 132 P HA -0.041 nan 4.420 nan 0.000 0.257 132 P C 0.255 177.558 177.300 0.005 0.000 1.189 132 P CA -0.048 63.080 63.100 0.047 0.000 0.780 132 P CB 0.235 31.988 31.700 0.088 0.000 0.772 133 C N 1.553 120.852 119.300 -0.001 0.000 2.709 133 C HA 0.497 4.957 4.460 0.000 0.000 0.504 133 C C 0.737 175.725 174.990 -0.003 0.000 1.338 133 C CA 0.053 59.064 59.018 -0.013 0.000 2.606 133 C CB -0.039 27.688 27.740 -0.022 0.000 3.196 133 C HN 0.453 nan 8.230 nan 0.000 0.538 134 C N 0.176 119.478 119.300 0.004 0.000 3.259 134 C HA 0.717 5.177 4.460 0.000 0.000 0.344 134 C C -0.324 174.671 174.990 0.009 0.000 1.401 134 C CA 0.568 59.589 59.018 0.004 0.000 1.219 134 C CB 0.925 28.663 27.740 -0.003 0.000 1.521 134 C HN 1.826 nan 8.230 nan 0.000 0.455 144 K N 5.591 125.995 120.400 0.006 0.000 2.385 144 K HA 0.819 5.139 4.320 0.000 0.000 0.248 144 K C -1.594 175.009 176.600 0.005 0.000 0.955 144 K CA -0.688 55.602 56.287 0.006 0.000 0.816 144 K CB 2.704 35.205 32.500 0.001 0.000 1.250 144 K HN 0.636 nan 8.250 nan 0.000 0.434 145 K N 1.634 122.038 120.400 0.007 0.000 2.755 145 K HA 0.469 4.789 4.320 0.000 0.000 0.294 145 K C -1.515 175.090 176.600 0.008 0.000 1.060 145 K CA -1.086 55.204 56.287 0.006 0.000 0.845 145 K CB 0.677 33.188 32.500 0.018 0.000 1.539 145 K HN 0.477 nan 8.250 nan 0.000 0.379 146 L N -1.770 119.454 121.223 0.001 0.000 2.491 146 L HA 0.876 5.216 4.340 0.000 0.000 0.254 146 L C -1.635 175.232 176.870 -0.005 0.000 1.048 146 L CA -1.118 53.724 54.840 0.005 0.000 0.855 146 L CB 2.231 44.282 42.059 -0.014 0.000 1.466 146 L HN 0.496 nan 8.230 nan 0.000 0.409 147 V N 1.636 121.545 119.914 -0.008 0.000 2.655 147 V HA 0.394 4.514 4.120 0.000 0.000 0.301 147 V C -0.433 175.615 176.094 -0.077 0.000 1.082 147 V CA -0.453 61.829 62.300 -0.029 0.000 0.899 147 V CB 2.012 33.838 31.823 0.006 0.000 1.014 147 V HN 0.570 nan 8.190 nan 0.000 0.429 148 V N 5.575 125.420 119.914 -0.115 0.000 2.394 148 V HA 0.451 4.571 4.120 0.000 0.000 0.282 148 V C 0.138 176.094 176.094 -0.230 0.000 1.031 148 V CA -0.780 61.427 62.300 -0.156 0.000 0.881 148 V CB 1.829 33.574 31.823 -0.130 0.000 0.982 148 V HN 0.696 nan 8.190 nan 0.000 0.451 149 K N 4.434 124.584 120.400 -0.417 0.000 2.234 149 K HA 0.546 4.866 4.320 0.000 0.000 0.277 149 K C -1.075 175.449 176.600 -0.128 0.000 1.038 149 K CA -0.378 55.654 56.287 -0.425 0.000 0.888 149 K CB 1.896 33.788 32.500 -1.015 0.000 1.091 149 K HN 0.423 nan 8.250 nan 0.000 0.467 150 V N 5.331 125.265 119.914 0.035 0.000 2.407 150 V HA 0.241 4.362 4.120 0.000 0.000 0.291 150 V C -2.223 173.886 176.094 0.026 0.000 1.018 150 V CA -2.311 60.009 62.300 0.034 0.000 0.842 150 V CB 1.548 33.348 31.823 -0.040 0.000 0.996 150 V HN 0.613 nan 8.190 nan 0.000 0.426 151 P HA 0.097 nan 4.420 nan 0.000 0.271 151 P C 1.105 178.327 177.300 -0.130 0.000 1.220 151 P CA 0.125 63.012 63.100 -0.355 0.000 0.768 151 P CB 1.330 32.801 31.700 -0.381 0.000 0.848 152 V N 3.051 122.914 119.914 -0.085 0.000 2.546 152 V HA -0.261 3.859 4.120 0.000 0.000 0.254 152 V C 2.160 178.270 176.094 0.027 0.000 1.076 152 V CA 1.587 63.908 62.300 0.035 0.000 1.087 152 V CB -1.446 30.433 31.823 0.093 0.000 0.674 152 V HN 0.516 nan 8.190 nan 0.000 0.470 153 K N 0.312 120.700 120.400 -0.021 0.000 2.211 153 K HA 0.069 4.389 4.320 0.000 0.000 0.203 153 K C 1.791 178.395 176.600 0.005 0.000 1.050 153 K CA 0.902 57.186 56.287 -0.005 0.000 0.945 153 K CB -0.261 32.226 32.500 -0.022 0.000 0.732 153 K HN 0.464 nan 8.250 nan 0.000 0.451 154 L N 0.866 122.088 121.223 -0.002 0.000 2.675 154 L HA 0.107 4.448 4.340 0.000 0.000 0.239 154 L C 0.847 177.732 176.870 0.025 0.000 1.151 154 L CA 0.155 54.998 54.840 0.005 0.000 0.905 154 L CB -0.116 41.939 42.059 -0.006 0.000 1.057 154 L HN 0.038 nan 8.230 nan 0.000 0.435 155 I N 0.000 120.598 120.570 0.047 0.000 2.984 155 I HA 0.000 4.170 4.170 0.000 0.000 0.288 155 I CA 0.000 61.346 61.300 0.076 0.000 1.566 155 I CB 0.000 38.082 38.000 0.136 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494