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 1s4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIISSLTNPN FKVGLPKVIA EVCDYLNTLD LNALENGRHD INDQIYMNVM DATA SEQUENCE EPETAEPSSK KAELHHEYLD VQVLIRGTEN IEVGATYPNL SKYEDYNEAD DATA SEQUENCE DYQLCADIDD KFTVTMKPKM FAVFYPYEPH KPCCVXXXXX EKIKKLVVKV 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 0.000 176.395 176.300 0.158 0.000 1.140 1 M CA 0.000 55.456 55.300 0.260 0.000 0.988 1 M CB 0.000 32.778 32.600 0.296 0.000 1.302 2 I N 2.961 123.538 120.570 0.011 0.000 2.509 2 I HA 0.631 4.792 4.170 -0.015 0.000 0.293 2 I C -0.861 175.172 176.117 -0.140 0.000 1.020 2 I CA -0.891 60.412 61.300 0.004 0.000 1.088 2 I CB 2.221 40.266 38.000 0.074 0.000 1.267 2 I HN 0.558 nan 8.210 nan 0.000 0.430 3 I N 4.239 124.713 120.570 -0.160 0.000 2.498 3 I HA 0.587 4.748 4.170 -0.015 0.000 0.290 3 I C -0.175 175.701 176.117 -0.402 0.000 1.032 3 I CA -0.179 60.954 61.300 -0.279 0.000 1.073 3 I CB 1.688 39.615 38.000 -0.121 0.000 1.251 3 I HN 0.619 nan 8.210 nan 0.000 0.426 4 S N 3.622 118.883 115.700 -0.732 0.000 2.714 4 S HA 0.579 5.040 4.470 -0.015 0.000 0.280 4 S C -1.625 172.520 174.600 -0.758 0.000 1.200 4 S CA -0.367 57.403 58.200 -0.716 0.000 0.900 4 S CB 1.939 64.660 63.200 -0.798 0.000 1.235 4 S HN 0.659 nan 8.310 nan 0.000 0.512 5 S N 0.492 115.924 115.700 -0.446 0.000 2.575 5 S HA 0.532 4.993 4.470 -0.015 0.000 0.278 5 S C 0.625 175.183 174.600 -0.069 0.000 1.139 5 S CA -0.673 57.414 58.200 -0.188 0.000 0.954 5 S CB 1.067 64.211 63.200 -0.093 0.000 1.054 5 S HN 0.616 nan 8.310 nan 0.000 0.483 6 L N 3.194 124.378 121.223 -0.065 0.000 2.187 6 L HA -0.053 4.278 4.340 -0.015 0.000 0.213 6 L C 2.277 178.996 176.870 -0.253 0.000 1.100 6 L CA 1.203 55.772 54.840 -0.453 0.000 0.765 6 L CB -0.439 41.452 42.059 -0.280 0.000 0.904 6 L HN 0.656 nan 8.230 nan 0.000 0.437 7 T N -1.066 113.441 114.554 -0.077 0.000 3.055 7 T HA 0.015 4.356 4.350 -0.015 0.000 0.265 7 T C 0.610 175.358 174.700 0.079 0.000 1.111 7 T CA 0.111 62.214 62.100 0.005 0.000 1.118 7 T CB -0.227 68.638 68.868 -0.006 0.000 0.909 7 T HN 0.229 nan 8.240 nan 0.000 0.501 8 N N 2.418 121.194 118.700 0.126 0.000 2.497 8 N HA 0.171 4.902 4.740 -0.015 0.000 0.271 8 N C -2.081 173.607 175.510 0.296 0.000 1.142 8 N CA -1.810 51.346 53.050 0.178 0.000 0.965 8 N CB 1.175 39.770 38.487 0.181 0.000 1.077 8 N HN 0.068 nan 8.380 nan 0.000 0.462 9 P HA 0.111 nan 4.420 nan 0.000 0.245 9 P C -0.148 177.199 177.300 0.077 0.000 1.206 9 P CA 0.639 63.826 63.100 0.146 0.000 0.781 9 P CB 0.426 32.174 31.700 0.079 0.000 0.994 10 N N -0.569 118.181 118.700 0.083 0.000 2.234 10 N HA 0.104 4.835 4.740 -0.015 0.000 0.227 10 N C 0.731 176.240 175.510 -0.002 0.000 1.151 10 N CA -0.234 52.815 53.050 -0.002 0.000 0.865 10 N CB -0.523 37.977 38.487 0.021 0.000 1.066 10 N HN 0.214 nan 8.380 nan 0.000 0.515 11 F N 0.535 120.527 119.950 0.070 0.000 2.494 11 F HA 0.131 4.649 4.527 -0.014 0.000 0.298 11 F C 1.368 177.244 175.800 0.128 0.000 1.106 11 F CA 0.668 58.736 58.000 0.113 0.000 1.452 11 F CB -0.111 39.013 39.000 0.207 0.000 1.085 11 F HN -0.152 nan 8.300 nan 0.000 0.569 12 K N 0.833 120.826 120.400 -0.677 0.000 2.418 12 K HA 0.141 4.452 4.320 -0.015 0.000 0.195 12 K C 0.343 176.857 176.600 -0.144 0.000 1.035 12 K CA 0.112 56.132 56.287 -0.444 0.000 1.003 12 K CB 0.100 32.271 32.500 -0.548 0.000 0.793 12 K HN 0.126 nan 8.250 nan 0.000 0.494 13 V N 1.697 121.556 119.914 -0.093 0.000 2.509 13 V HA -0.031 4.080 4.120 -0.015 0.000 0.297 13 V C 1.420 177.523 176.094 0.014 0.000 1.014 13 V CA 1.418 63.700 62.300 -0.030 0.000 1.127 13 V CB 0.045 31.860 31.823 -0.013 0.000 0.925 13 V HN 0.762 nan 8.190 nan 0.000 0.480 14 G N 4.105 112.916 108.800 0.017 0.000 2.268 14 G HA2 -0.223 3.728 3.960 -0.015 0.000 0.240 14 G HA3 -0.223 3.728 3.960 -0.015 0.000 0.240 14 G C 0.216 175.158 174.900 0.070 0.000 1.010 14 G CA 0.028 45.154 45.100 0.043 0.000 0.618 14 G HN 0.559 nan 8.290 nan 0.000 0.516 15 L N 2.449 123.718 121.223 0.076 0.000 2.416 15 L HA 0.322 4.653 4.340 -0.015 0.000 0.272 15 L C -1.413 175.509 176.870 0.087 0.000 1.161 15 L CA -1.529 53.380 54.840 0.116 0.000 0.845 15 L CB 0.656 42.793 42.059 0.131 0.000 1.119 15 L HN 0.004 nan 8.230 nan 0.000 0.464 16 P HA 0.020 nan 4.420 nan 0.000 0.265 16 P C 0.179 177.517 177.300 0.063 0.000 1.193 16 P CA -0.132 63.021 63.100 0.088 0.000 0.765 16 P CB 0.424 32.202 31.700 0.130 0.000 0.823 17 K N 1.711 122.135 120.400 0.040 0.000 2.107 17 K HA -0.174 4.137 4.320 -0.015 0.000 0.211 17 K C 1.660 178.277 176.600 0.028 0.000 1.049 17 K CA 1.349 57.651 56.287 0.026 0.000 0.927 17 K CB -1.051 31.459 32.500 0.017 0.000 0.714 17 K HN 0.231 nan 8.250 nan 0.000 0.452 18 V N 2.056 121.990 119.914 0.034 0.000 2.427 18 V HA -0.172 3.939 4.120 -0.015 0.000 0.248 18 V C 2.036 178.142 176.094 0.020 0.000 1.051 18 V CA 1.303 63.618 62.300 0.025 0.000 1.048 18 V CB -0.212 31.628 31.823 0.028 0.000 0.666 18 V HN 0.274 nan 8.190 nan 0.000 0.456 19 I N 0.279 120.869 120.570 0.033 0.000 2.286 19 I HA -0.112 4.049 4.170 -0.015 0.000 0.245 19 I C 2.756 178.880 176.117 0.013 0.000 1.104 19 I CA 1.227 62.532 61.300 0.008 0.000 1.397 19 I CB -0.868 37.150 38.000 0.030 0.000 1.072 19 I HN 0.358 nan 8.210 nan 0.000 0.417 20 A N 1.207 124.056 122.820 0.049 0.000 1.917 20 A HA -0.262 4.049 4.320 -0.015 0.000 0.219 20 A C 2.184 179.807 177.584 0.065 0.000 1.182 20 A CA 2.059 54.135 52.037 0.064 0.000 0.633 20 A CB -0.675 18.331 19.000 0.010 0.000 0.819 20 A HN 0.507 nan 8.150 nan 0.000 0.448 21 E N -0.419 119.804 120.200 0.039 0.000 2.106 21 E HA -0.118 4.223 4.350 -0.015 0.000 0.192 21 E C 2.093 178.732 176.600 0.065 0.000 0.984 21 E CA 1.344 57.772 56.400 0.046 0.000 0.806 21 E CB -0.463 29.249 29.700 0.020 0.000 0.750 21 E HN 0.650 nan 8.360 nan 0.000 0.458 22 V N 0.083 120.017 119.914 0.032 0.000 2.358 22 V HA -0.230 3.881 4.120 -0.015 0.000 0.246 22 V C 2.195 178.312 176.094 0.038 0.000 1.047 22 V CA 1.673 64.003 62.300 0.050 0.000 1.035 22 V CB -0.740 31.080 31.823 -0.005 0.000 0.658 22 V HN 0.345 nan 8.190 nan 0.000 0.452 23 C N 0.832 120.100 119.300 -0.054 0.000 2.413 23 C HA -0.120 4.331 4.460 -0.015 0.000 0.277 23 C C 2.467 177.474 174.990 0.028 0.000 1.265 23 C CA 1.430 60.370 59.018 -0.129 0.000 1.752 23 C CB -1.451 26.187 27.740 -0.170 0.000 1.998 23 C HN 0.662 nan 8.230 nan 0.000 0.489 24 D N -0.843 119.642 120.400 0.142 0.000 2.178 24 D HA -0.116 4.515 4.640 -0.015 0.000 0.202 24 D C 1.711 178.072 176.300 0.101 0.000 0.974 24 D CA 1.115 55.203 54.000 0.147 0.000 0.841 24 D CB -0.422 40.452 40.800 0.124 0.000 0.953 24 D HN 0.664 nan 8.370 nan 0.000 0.478 25 Y N 1.322 121.618 120.300 -0.006 0.000 2.220 25 Y HA -0.063 4.476 4.550 -0.017 0.000 0.291 25 Y C 2.055 177.930 175.900 -0.042 0.000 1.129 25 Y CA 1.122 59.209 58.100 -0.020 0.000 1.161 25 Y CB -0.369 38.077 38.460 -0.024 0.000 0.997 25 Y HN -0.103 nan 8.280 nan 0.000 0.522 26 L N 0.235 121.339 121.223 -0.199 0.000 2.131 26 L HA -0.223 4.108 4.340 -0.015 0.000 0.210 26 L C 1.843 178.558 176.870 -0.258 0.000 1.092 26 L CA 1.134 55.792 54.840 -0.305 0.000 0.759 26 L CB -0.663 41.274 42.059 -0.203 0.000 0.903 26 L HN 0.222 nan 8.230 nan 0.000 0.435 27 N N -0.512 118.088 118.700 -0.168 0.000 2.520 27 N HA -0.104 4.627 4.740 -0.015 0.000 0.185 27 N C 1.595 177.036 175.510 -0.114 0.000 1.068 27 N CA 1.008 53.990 53.050 -0.113 0.000 0.911 27 N CB -0.038 38.428 38.487 -0.035 0.000 0.961 27 N HN 0.242 nan 8.380 nan 0.000 0.446 28 T N 0.362 114.813 114.554 -0.171 0.000 3.113 28 T HA 0.110 4.451 4.350 -0.015 0.000 0.256 28 T C 0.443 175.030 174.700 -0.188 0.000 1.131 28 T CA 0.064 62.070 62.100 -0.156 0.000 1.074 28 T CB 0.263 69.034 68.868 -0.162 0.000 0.944 28 T HN -0.062 nan 8.240 nan 0.000 0.516 29 L N 1.478 122.555 121.223 -0.243 0.000 2.352 29 L HA 0.441 4.772 4.340 -0.015 0.000 0.269 29 L C 0.164 176.951 176.870 -0.138 0.000 1.034 29 L CA -1.154 53.555 54.840 -0.219 0.000 0.806 29 L CB 1.092 42.970 42.059 -0.301 0.000 1.244 29 L HN -0.092 nan 8.230 nan 0.000 0.447 30 D N 1.396 121.735 120.400 -0.103 0.000 2.453 30 D HA 0.073 4.704 4.640 -0.015 0.000 0.223 30 D C 0.896 177.147 176.300 -0.082 0.000 1.183 30 D CA -0.178 53.778 54.000 -0.074 0.000 0.933 30 D CB 0.546 41.318 40.800 -0.047 0.000 1.038 30 D HN 0.214 nan 8.370 nan 0.000 0.513 31 L N 3.899 125.068 121.223 -0.090 0.000 2.141 31 L HA -0.090 4.241 4.340 -0.015 0.000 0.209 31 L C 1.810 178.639 176.870 -0.067 0.000 1.094 31 L CA 1.004 55.787 54.840 -0.095 0.000 0.763 31 L CB -0.900 41.101 42.059 -0.097 0.000 0.908 31 L HN 0.369 nan 8.230 nan 0.000 0.437 32 N N -0.189 118.481 118.700 -0.049 0.000 2.166 32 N HA -0.109 4.622 4.740 -0.015 0.000 0.186 32 N C 1.652 177.147 175.510 -0.025 0.000 1.019 32 N CA 1.440 54.470 53.050 -0.033 0.000 0.856 32 N CB -0.131 38.340 38.487 -0.026 0.000 0.993 32 N HN 0.363 nan 8.380 nan 0.000 0.426 33 A N 0.034 122.838 122.820 -0.026 0.000 2.267 33 A HA 0.232 4.543 4.320 -0.015 0.000 0.213 33 A C 0.702 178.286 177.584 -0.001 0.000 1.192 33 A CA -0.341 51.689 52.037 -0.011 0.000 0.851 33 A CB -0.020 18.974 19.000 -0.009 0.000 0.881 33 A HN 0.148 nan 8.150 nan 0.000 0.494 34 L N 1.746 122.953 121.223 -0.025 0.000 2.640 34 L HA -0.071 4.260 4.340 -0.015 0.000 0.280 34 L C 0.352 177.255 176.870 0.055 0.000 1.229 34 L CA 0.253 55.075 54.840 -0.030 0.000 0.919 34 L CB 0.174 42.152 42.059 -0.134 0.000 1.168 34 L HN 0.438 nan 8.230 nan 0.000 0.496 35 E N 3.118 123.423 120.200 0.174 0.000 2.373 35 E HA 0.038 4.379 4.350 -0.015 0.000 0.267 35 E C -0.115 176.622 176.600 0.228 0.000 1.032 35 E CA -0.593 55.908 56.400 0.169 0.000 0.889 35 E CB 0.581 30.362 29.700 0.135 0.000 0.984 35 E HN 0.442 nan 8.360 nan 0.000 0.425 36 N N 1.609 120.379 118.700 0.116 0.000 2.345 36 N HA 0.190 4.921 4.740 -0.015 0.000 0.243 36 N C 0.280 175.847 175.510 0.095 0.000 1.246 36 N CA 1.135 54.245 53.050 0.100 0.000 0.863 36 N CB 0.862 39.379 38.487 0.049 0.000 1.096 36 N HN 0.722 nan 8.380 nan 0.000 0.446 37 G N 0.001 108.859 108.800 0.097 0.000 2.343 37 G HA2 -0.103 3.848 3.960 -0.015 0.000 0.562 37 G HA3 -0.103 3.848 3.960 -0.015 0.000 0.562 37 G C -0.929 174.036 174.900 0.108 0.000 1.269 37 G CA -0.877 44.249 45.100 0.045 0.000 1.011 37 G HN 0.717 nan 8.290 nan 0.000 0.498 38 R N 0.250 120.759 120.500 0.015 0.000 2.357 38 R HA 0.609 4.940 4.340 -0.015 0.000 0.296 38 R C -0.478 175.807 176.300 -0.026 0.000 1.052 38 R CA -0.453 55.685 56.100 0.064 0.000 0.988 38 R CB 0.337 30.626 30.300 -0.019 0.000 1.025 38 R HN 0.653 nan 8.270 nan 0.000 0.469 39 H N 2.600 121.725 119.070 0.092 0.000 2.689 39 H HA 0.183 4.732 4.556 -0.012 0.000 0.346 39 H C -1.026 174.375 175.328 0.121 0.000 1.037 39 H CA -0.834 55.266 56.048 0.087 0.000 1.234 39 H CB 1.913 31.728 29.762 0.088 0.000 1.572 39 H HN 0.585 nan 8.280 nan 0.000 0.524 40 D N 2.263 122.773 120.400 0.183 0.000 2.225 40 D HA 0.226 4.857 4.640 -0.015 0.000 0.249 40 D C 0.869 177.239 176.300 0.116 0.000 1.052 40 D CA -0.190 53.902 54.000 0.153 0.000 0.909 40 D CB 2.102 42.950 40.800 0.081 0.000 1.186 40 D HN 0.520 nan 8.370 nan 0.000 0.431 41 I N 0.693 121.304 120.570 0.069 0.000 4.197 41 I HA 0.079 4.240 4.170 -0.015 0.000 0.307 41 I C 0.884 176.950 176.117 -0.085 0.000 1.236 41 I CA -0.048 61.216 61.300 -0.059 0.000 1.321 41 I CB 0.508 38.444 38.000 -0.107 0.000 1.309 41 I HN 0.229 nan 8.210 nan 0.000 0.450 42 N N 0.153 118.845 118.700 -0.014 0.000 2.831 42 N HA 0.148 4.879 4.740 -0.015 0.000 0.276 42 N C -0.513 175.015 175.510 0.031 0.000 1.416 42 N CA -0.518 52.526 53.050 -0.010 0.000 0.799 42 N CB 2.149 40.638 38.487 0.003 0.000 1.554 42 N HN -0.161 nan 8.380 nan 0.000 0.541 43 D N 0.238 120.653 120.400 0.026 0.000 2.133 43 D HA -0.167 4.464 4.640 -0.015 0.000 0.195 43 D C 1.476 177.823 176.300 0.078 0.000 0.997 43 D CA 1.785 55.810 54.000 0.041 0.000 0.840 43 D CB 0.371 41.187 40.800 0.027 0.000 0.947 43 D HN 0.338 nan 8.370 nan 0.000 0.452 44 Q N -0.682 119.166 119.800 0.080 0.000 2.297 44 Q HA 0.191 4.522 4.340 -0.015 0.000 0.203 44 Q C 0.397 176.513 176.000 0.193 0.000 0.931 44 Q CA 0.445 56.317 55.803 0.116 0.000 0.885 44 Q CB 1.141 29.915 28.738 0.060 0.000 0.991 44 Q HN 0.351 nan 8.270 nan 0.000 0.498 45 I N 1.278 121.934 120.570 0.143 0.000 2.433 45 I HA 0.272 4.433 4.170 -0.015 0.000 0.292 45 I C -0.712 175.505 176.117 0.167 0.000 1.001 45 I CA -1.248 60.121 61.300 0.116 0.000 1.119 45 I CB 1.306 39.319 38.000 0.022 0.000 1.289 45 I HN -0.041 nan 8.210 nan 0.000 0.438 46 Y N 4.561 124.891 120.300 0.050 0.000 2.698 46 Y HA 0.900 5.443 4.550 -0.013 0.000 0.332 46 Y C -0.698 175.218 175.900 0.028 0.000 1.119 46 Y CA -1.652 56.469 58.100 0.035 0.000 1.109 46 Y CB 1.448 39.920 38.460 0.019 0.000 1.308 46 Y HN 0.515 nan 8.280 nan 0.000 0.499 47 M N 0.982 120.691 119.600 0.182 0.000 2.520 47 M HA 0.612 5.083 4.480 -0.015 0.000 0.283 47 M C -2.293 174.133 176.300 0.210 0.000 1.237 47 M CA -0.898 54.438 55.300 0.060 0.000 0.885 47 M CB 2.721 35.335 32.600 0.023 0.000 1.727 47 M HN 0.598 nan 8.290 nan 0.000 0.468 48 N N 1.693 120.470 118.700 0.128 0.000 2.372 48 N HA 0.647 5.378 4.740 -0.015 0.000 0.291 48 N C -1.357 174.208 175.510 0.092 0.000 1.024 48 N CA -0.428 52.709 53.050 0.144 0.000 0.873 48 N CB 2.947 41.497 38.487 0.106 0.000 1.206 48 N HN 0.669 nan 8.380 nan 0.000 0.486 49 V N 1.626 121.610 119.914 0.117 0.000 2.769 49 V HA 0.846 4.957 4.120 -0.015 0.000 0.312 49 V C -0.999 175.129 176.094 0.056 0.000 1.061 49 V CA -0.512 61.822 62.300 0.057 0.000 0.931 49 V CB 1.582 33.411 31.823 0.009 0.000 1.010 49 V HN 0.665 nan 8.190 nan 0.000 0.433 50 M N 3.471 123.090 119.600 0.031 0.000 2.682 50 M HA 0.586 5.057 4.480 -0.015 0.000 0.272 50 M C -1.019 175.290 176.300 0.016 0.000 1.232 50 M CA -0.365 54.951 55.300 0.026 0.000 0.849 50 M CB 2.054 34.668 32.600 0.023 0.000 1.695 50 M HN 0.542 nan 8.290 nan 0.000 0.481 51 E N 1.919 122.127 120.200 0.013 0.000 3.170 51 E HA 0.328 4.669 4.350 -0.015 0.000 0.212 51 E C -2.465 174.138 176.600 0.005 0.000 1.143 51 E CA -1.610 54.794 56.400 0.007 0.000 1.139 51 E CB 0.327 30.031 29.700 0.006 0.000 1.346 51 E HN 0.370 nan 8.360 nan 0.000 0.432 52 P HA 0.111 nan 4.420 nan 0.000 0.277 52 P C -0.337 176.963 177.300 -0.000 0.000 1.276 52 P CA -0.300 62.801 63.100 0.001 0.000 0.788 52 P CB 1.069 32.770 31.700 0.001 0.000 1.114 53 E N -0.734 119.464 120.200 -0.003 0.000 2.183 53 E HA 0.269 4.610 4.350 -0.015 0.000 0.271 53 E C -0.310 176.288 176.600 -0.004 0.000 0.919 53 E CA -0.613 55.785 56.400 -0.003 0.000 0.781 53 E CB 0.869 30.567 29.700 -0.005 0.000 1.140 53 E HN 0.386 nan 8.360 nan 0.000 0.402 54 T N 0.398 114.951 114.554 -0.002 0.000 2.908 54 T HA 0.365 4.706 4.350 -0.015 0.000 0.301 54 T C 0.057 174.752 174.700 -0.007 0.000 1.019 54 T CA -0.686 61.412 62.100 -0.003 0.000 1.152 54 T CB 0.857 69.724 68.868 -0.000 0.000 0.966 54 T HN 0.393 nan 8.240 nan 0.000 0.540 55 A N 2.897 125.711 122.820 -0.011 0.000 2.380 55 A HA 0.611 4.922 4.320 -0.015 0.000 0.315 55 A C 0.230 177.804 177.584 -0.016 0.000 1.101 55 A CA -1.199 50.829 52.037 -0.014 0.000 0.771 55 A CB 0.920 19.909 19.000 -0.019 0.000 1.287 55 A HN 0.955 nan 8.150 nan 0.000 0.436 56 E N 2.232 122.422 120.200 -0.015 0.000 2.465 56 E HA 0.069 4.410 4.350 -0.015 0.000 0.260 56 E C -1.951 174.636 176.600 -0.022 0.000 0.980 56 E CA -1.102 55.288 56.400 -0.016 0.000 0.927 56 E CB 0.226 29.917 29.700 -0.014 0.000 0.934 56 E HN 0.279 nan 8.360 nan 0.000 0.459 57 P HA -0.265 nan 4.420 nan 0.000 0.217 57 P C 1.187 178.464 177.300 -0.037 0.000 1.162 57 P CA 2.085 65.166 63.100 -0.032 0.000 0.901 57 P CB -0.050 31.633 31.700 -0.028 0.000 0.793 58 S N -1.068 114.613 115.700 -0.031 0.000 2.595 58 S HA -0.068 4.393 4.470 -0.015 0.000 0.235 58 S C 1.815 176.394 174.600 -0.035 0.000 0.974 58 S CA 0.945 59.124 58.200 -0.034 0.000 0.942 58 S CB -1.161 62.023 63.200 -0.027 0.000 0.766 58 S HN 0.293 nan 8.310 nan 0.000 0.536 59 S N 1.425 117.105 115.700 -0.033 0.000 2.528 59 S HA 0.099 4.560 4.470 -0.015 0.000 0.219 59 S C 0.480 175.056 174.600 -0.040 0.000 0.985 59 S CA -0.442 57.738 58.200 -0.032 0.000 0.914 59 S CB -0.323 62.861 63.200 -0.027 0.000 0.776 59 S HN 0.750 nan 8.310 nan 0.000 0.526 60 K N 0.035 120.405 120.400 -0.050 0.000 2.444 60 K HA 0.630 4.941 4.320 -0.015 0.000 0.252 60 K C -1.734 174.819 176.600 -0.079 0.000 0.993 60 K CA -1.070 55.180 56.287 -0.062 0.000 0.847 60 K CB 1.212 33.675 32.500 -0.062 0.000 1.340 60 K HN -0.169 nan 8.250 nan 0.000 0.446 61 K N 0.788 121.132 120.400 -0.093 0.000 2.130 61 K HA 0.435 4.746 4.320 -0.015 0.000 0.268 61 K C -0.449 176.065 176.600 -0.142 0.000 0.983 61 K CA -0.349 55.870 56.287 -0.114 0.000 0.893 61 K CB 1.760 34.199 32.500 -0.101 0.000 1.066 61 K HN 0.757 nan 8.250 nan 0.000 0.450 62 A N 2.471 125.194 122.820 -0.161 0.000 2.386 62 A HA 0.202 4.513 4.320 -0.015 0.000 0.246 62 A C -0.322 177.144 177.584 -0.196 0.000 1.089 62 A CA 0.037 51.956 52.037 -0.197 0.000 0.790 62 A CB 0.087 18.984 19.000 -0.171 0.000 1.042 62 A HN 0.808 nan 8.150 nan 0.000 0.497 63 E N -0.574 119.412 120.200 -0.356 0.000 2.416 63 E HA 0.695 5.036 4.350 -0.015 0.000 0.273 63 E C -1.367 174.879 176.600 -0.591 0.000 0.935 63 E CA -0.873 55.321 56.400 -0.344 0.000 0.784 63 E CB 1.315 30.771 29.700 -0.407 0.000 1.301 63 E HN 0.782 nan 8.360 nan 0.000 0.454 64 L N -2.316 118.661 121.223 -0.411 0.000 2.502 64 L HA 0.697 5.028 4.340 -0.015 0.000 0.253 64 L C -1.047 175.559 176.870 -0.440 0.000 1.070 64 L CA -0.783 53.784 54.840 -0.456 0.000 0.871 64 L CB 1.914 43.807 42.059 -0.276 0.000 1.487 64 L HN 0.632 nan 8.230 nan 0.000 0.408 65 H N -1.678 117.444 119.070 0.087 0.000 2.985 65 H HA 0.510 5.057 4.556 -0.015 0.000 0.360 65 H C -0.599 174.756 175.328 0.044 0.000 1.221 65 H CA -0.470 55.666 56.048 0.146 0.000 1.121 65 H CB 1.936 31.829 29.762 0.218 0.000 1.854 65 H HN 0.868 nan 8.280 nan 0.000 0.551 66 H N -0.443 118.644 119.070 0.028 0.000 2.594 66 H HA 0.102 4.651 4.556 -0.013 0.000 0.274 66 H C 0.513 175.851 175.328 0.017 0.000 0.982 66 H CA 0.285 56.185 56.048 -0.246 0.000 1.228 66 H CB 1.645 31.201 29.762 -0.344 0.000 1.447 66 H HN 0.557 nan 8.280 nan 0.000 0.485 67 E N 0.304 120.674 120.200 0.283 0.000 2.290 67 E HA 0.062 4.403 4.350 -0.015 0.000 0.197 67 E C -0.509 176.108 176.600 0.028 0.000 0.948 67 E CA 0.193 56.675 56.400 0.137 0.000 0.895 67 E CB 0.580 30.339 29.700 0.097 0.000 0.865 67 E HN 0.275 nan 8.360 nan 0.000 0.486 68 Y N 1.172 121.544 120.300 0.120 0.000 2.457 68 Y HA 0.284 4.829 4.550 -0.009 0.000 0.333 68 Y C 0.003 175.962 175.900 0.099 0.000 1.119 68 Y CA -1.659 56.479 58.100 0.063 0.000 1.143 68 Y CB 0.979 39.417 38.460 -0.036 0.000 1.230 68 Y HN -0.091 nan 8.280 nan 0.000 0.469 69 L N -0.163 121.192 121.223 0.220 0.000 2.399 69 L HA 0.584 4.915 4.340 -0.015 0.000 0.266 69 L C -0.739 176.172 176.870 0.068 0.000 1.114 69 L CA -0.759 54.161 54.840 0.133 0.000 0.804 69 L CB 0.457 42.530 42.059 0.024 0.000 1.146 69 L HN 0.355 nan 8.230 nan 0.000 0.451 70 D N 1.318 121.741 120.400 0.038 0.000 2.168 70 D HA 0.510 5.141 4.640 -0.015 0.000 0.246 70 D C -0.781 175.449 176.300 -0.117 0.000 1.050 70 D CA -0.092 53.899 54.000 -0.015 0.000 0.857 70 D CB 2.113 42.963 40.800 0.084 0.000 1.169 70 D HN 0.442 nan 8.370 nan 0.000 0.453 71 V N 3.504 123.347 119.914 -0.118 0.000 2.313 71 V HA 0.213 4.324 4.120 -0.015 0.000 0.278 71 V C 0.055 176.094 176.094 -0.092 0.000 1.017 71 V CA -0.772 61.447 62.300 -0.136 0.000 0.823 71 V CB 0.908 32.633 31.823 -0.164 0.000 1.010 71 V HN 0.321 nan 8.190 nan 0.000 0.443 72 Q N 3.461 123.215 119.800 -0.076 0.000 2.257 72 Q HA 0.681 5.012 4.340 -0.015 0.000 0.255 72 Q C -0.556 175.450 176.000 0.010 0.000 0.920 72 Q CA -0.498 55.296 55.803 -0.015 0.000 0.927 72 Q CB 2.838 31.600 28.738 0.041 0.000 1.229 72 Q HN 0.642 nan 8.270 nan 0.000 0.433 73 V N 2.715 122.631 119.914 0.004 0.000 2.656 73 V HA 0.442 4.553 4.120 -0.015 0.000 0.307 73 V C -1.063 175.033 176.094 0.003 0.000 1.051 73 V CA -0.991 61.320 62.300 0.019 0.000 0.893 73 V CB 1.910 33.731 31.823 -0.002 0.000 0.999 73 V HN 0.709 nan 8.190 nan 0.000 0.426 74 L N 5.913 127.139 121.223 0.006 0.000 2.326 74 L HA 0.477 4.808 4.340 -0.015 0.000 0.278 74 L C 0.381 177.243 176.870 -0.013 0.000 1.092 74 L CA 0.369 55.208 54.840 -0.001 0.000 0.810 74 L CB 1.536 43.596 42.059 0.002 0.000 1.153 74 L HN 0.874 nan 8.230 nan 0.000 0.439 75 I N 3.265 123.825 120.570 -0.017 0.000 3.194 75 I HA 0.157 4.318 4.170 -0.015 0.000 0.271 75 I C 0.770 176.875 176.117 -0.020 0.000 1.150 75 I CA 0.063 61.347 61.300 -0.026 0.000 1.440 75 I CB 0.317 38.297 38.000 -0.033 0.000 1.276 75 I HN 0.539 nan 8.210 nan 0.000 0.457 76 R N 0.502 120.993 120.500 -0.014 0.000 2.673 76 R HA 0.524 4.855 4.340 -0.015 0.000 0.281 76 R C -0.397 175.899 176.300 -0.006 0.000 0.991 76 R CA 0.341 56.435 56.100 -0.011 0.000 0.896 76 R CB 1.948 32.242 30.300 -0.010 0.000 1.201 76 R HN 0.301 nan 8.270 nan 0.000 0.457 77 G N 1.071 109.868 108.800 -0.005 0.000 2.482 77 G HA2 -0.191 3.760 3.960 -0.015 0.000 0.214 77 G HA3 -0.191 3.760 3.960 -0.015 0.000 0.214 77 G C -1.186 173.713 174.900 -0.001 0.000 1.271 77 G CA -0.263 44.836 45.100 -0.002 0.000 0.944 77 G HN 0.672 nan 8.290 nan 0.000 0.568 78 T N 0.429 114.984 114.554 0.002 0.000 2.982 78 T HA 0.621 4.962 4.350 -0.015 0.000 0.321 78 T C -1.001 173.703 174.700 0.007 0.000 1.229 78 T CA 0.017 62.119 62.100 0.004 0.000 1.044 78 T CB 2.190 71.060 68.868 0.004 0.000 1.184 78 T HN 0.897 nan 8.240 nan 0.000 0.477 79 E N 2.240 122.447 120.200 0.012 0.000 2.308 79 E HA 0.416 4.757 4.350 -0.015 0.000 0.275 79 E C -1.430 175.184 176.600 0.023 0.000 0.890 79 E CA -0.775 55.635 56.400 0.017 0.000 0.754 79 E CB 1.280 30.993 29.700 0.021 0.000 1.207 79 E HN 0.421 nan 8.360 nan 0.000 0.426 80 N N 3.231 121.944 118.700 0.021 0.000 2.443 80 N HA 0.496 5.227 4.740 -0.015 0.000 0.295 80 N C -0.843 174.682 175.510 0.026 0.000 1.076 80 N CA -0.213 52.852 53.050 0.025 0.000 0.919 80 N CB 1.227 39.724 38.487 0.017 0.000 1.176 80 N HN 0.421 nan 8.380 nan 0.000 0.487 81 I N 1.095 121.685 120.570 0.033 0.000 2.468 81 I HA 0.208 4.369 4.170 -0.015 0.000 0.285 81 I C 0.027 176.125 176.117 -0.031 0.000 1.039 81 I CA -0.622 60.695 61.300 0.028 0.000 1.074 81 I CB 1.825 39.898 38.000 0.122 0.000 1.228 81 I HN 0.212 nan 8.210 nan 0.000 0.436 82 E N 5.498 125.652 120.200 -0.077 0.000 2.354 82 E HA 0.460 4.801 4.350 -0.015 0.000 0.269 82 E C -0.672 175.791 176.600 -0.228 0.000 1.036 82 E CA -0.373 55.941 56.400 -0.143 0.000 0.876 82 E CB 1.990 31.625 29.700 -0.108 0.000 1.009 82 E HN 0.442 nan 8.360 nan 0.000 0.416 83 V N -1.187 118.497 119.914 -0.384 0.000 3.159 83 V HA 0.906 5.017 4.120 -0.015 0.000 0.308 83 V C -0.248 175.576 176.094 -0.450 0.000 1.190 83 V CA -0.917 61.128 62.300 -0.425 0.000 1.037 83 V CB 2.003 33.571 31.823 -0.424 0.000 1.060 83 V HN 0.674 nan 8.190 nan 0.000 0.437 84 G N -0.194 108.479 108.800 -0.212 0.000 2.617 84 G HA2 0.732 4.683 3.960 -0.015 0.000 0.306 84 G HA3 0.732 4.683 3.960 -0.015 0.000 0.306 84 G C 0.129 175.092 174.900 0.105 0.000 1.360 84 G CA -0.125 44.958 45.100 -0.028 0.000 0.983 84 G HN 1.551 nan 8.290 nan 0.000 0.496 85 A N 1.426 124.401 122.820 0.260 0.000 2.220 85 A HA 0.392 4.703 4.320 -0.015 0.000 0.211 85 A C 1.561 179.276 177.584 0.219 0.000 1.176 85 A CA 1.122 53.327 52.037 0.279 0.000 0.834 85 A CB -0.213 19.000 19.000 0.355 0.000 0.868 85 A HN 1.011 nan 8.150 nan 0.000 0.488 86 T N -3.104 111.565 114.554 0.190 0.000 2.889 86 T HA 0.437 4.778 4.350 -0.015 0.000 0.291 86 T C -0.194 174.617 174.700 0.184 0.000 0.995 86 T CA -0.576 61.630 62.100 0.177 0.000 1.092 86 T CB 0.619 69.575 68.868 0.147 0.000 0.954 86 T HN 0.199 nan 8.240 nan 0.000 0.506 87 Y N 5.105 125.448 120.300 0.071 0.000 2.805 87 Y HA 0.195 4.736 4.550 -0.014 0.000 0.331 87 Y C -1.566 174.366 175.900 0.054 0.000 1.241 87 Y CA -1.466 56.666 58.100 0.052 0.000 1.546 87 Y CB 0.078 38.544 38.460 0.009 0.000 1.248 87 Y HN 0.575 nan 8.280 nan 0.000 0.559 88 P HA -0.009 nan 4.420 nan 0.000 0.272 88 P C -0.922 176.320 177.300 -0.098 0.000 1.240 88 P CA -0.335 62.661 63.100 -0.173 0.000 0.791 88 P CB 0.629 32.185 31.700 -0.240 0.000 0.978 89 N N 1.401 120.149 118.700 0.079 0.000 2.469 89 N HA 0.080 4.811 4.740 -0.015 0.000 0.239 89 N C 1.054 176.658 175.510 0.157 0.000 1.053 89 N CA -0.084 53.031 53.050 0.108 0.000 0.937 89 N CB -0.274 38.278 38.487 0.108 0.000 1.163 89 N HN 0.317 nan 8.380 nan 0.000 0.509 90 L N 2.004 123.275 121.223 0.081 0.000 2.201 90 L HA -0.162 4.169 4.340 -0.015 0.000 0.212 90 L C 2.286 179.267 176.870 0.185 0.000 1.105 90 L CA 1.035 55.931 54.840 0.094 0.000 0.775 90 L CB -0.458 41.611 42.059 0.015 0.000 0.913 90 L HN 0.584 nan 8.230 nan 0.000 0.440 91 S N 0.000 115.780 115.700 0.132 0.000 2.440 91 S HA -0.236 4.225 4.470 -0.015 0.000 0.240 91 S C 1.732 176.400 174.600 0.114 0.000 1.014 91 S CA 1.227 59.491 58.200 0.108 0.000 0.980 91 S CB -0.261 62.984 63.200 0.075 0.000 0.775 91 S HN 0.444 nan 8.310 nan 0.000 0.499 92 K N -0.570 119.917 120.400 0.146 0.000 2.374 92 K HA 0.236 4.547 4.320 -0.015 0.000 0.196 92 K C -0.691 175.926 176.600 0.027 0.000 1.023 92 K CA -0.134 56.195 56.287 0.071 0.000 1.103 92 K CB 0.165 32.682 32.500 0.028 0.000 0.848 92 K HN 0.409 nan 8.250 nan 0.000 0.528 93 Y N 1.647 121.967 120.300 0.033 0.000 2.334 93 Y HA 0.120 4.660 4.550 -0.017 0.000 0.328 93 Y C 0.753 176.686 175.900 0.055 0.000 1.130 93 Y CA -0.848 57.278 58.100 0.044 0.000 1.163 93 Y CB 0.992 39.492 38.460 0.066 0.000 1.207 93 Y HN -0.060 nan 8.280 nan 0.000 0.471 94 E N 1.262 121.546 120.200 0.141 0.000 2.470 94 E HA -0.049 4.292 4.350 -0.015 0.000 0.258 94 E C -0.640 176.050 176.600 0.151 0.000 1.295 94 E CA 0.003 56.472 56.400 0.115 0.000 1.032 94 E CB 0.315 30.061 29.700 0.077 0.000 0.980 94 E HN 0.500 nan 8.360 nan 0.000 0.500 95 D N 0.136 120.593 120.400 0.095 0.000 2.382 95 D HA -0.065 4.566 4.640 -0.015 0.000 0.240 95 D C -0.523 175.822 176.300 0.076 0.000 1.146 95 D CA 0.285 54.340 54.000 0.092 0.000 0.897 95 D CB 0.299 41.126 40.800 0.046 0.000 1.197 95 D HN 0.280 nan 8.370 nan 0.000 0.432 96 Y N 2.307 122.582 120.300 -0.043 0.000 2.442 96 Y HA 0.023 4.567 4.550 -0.011 0.000 0.330 96 Y C 0.195 175.941 175.900 -0.256 0.000 1.129 96 Y CA -0.479 57.525 58.100 -0.160 0.000 1.365 96 Y CB 0.302 38.692 38.460 -0.117 0.000 1.233 96 Y HN 0.155 nan 8.280 nan 0.000 0.529 97 N N 5.526 123.658 118.700 -0.947 0.000 2.437 97 N HA 0.020 4.751 4.740 -0.015 0.000 0.243 97 N C 0.495 175.271 175.510 -1.224 0.000 1.041 97 N CA 0.073 52.531 53.050 -0.986 0.000 0.940 97 N CB 0.722 38.471 38.487 -1.231 0.000 1.133 97 N HN 0.975 nan 8.380 nan 0.000 0.506 98 E N 3.053 122.745 120.200 -0.846 0.000 2.216 98 E HA -0.021 4.320 4.350 -0.015 0.000 0.192 98 E C 1.328 177.742 176.600 -0.311 0.000 0.988 98 E CA 0.801 56.813 56.400 -0.646 0.000 0.834 98 E CB 0.206 29.797 29.700 -0.181 0.000 0.772 98 E HN 0.717 nan 8.360 nan 0.000 0.479 99 A N 0.747 123.419 122.820 -0.248 0.000 1.898 99 A HA -0.102 4.209 4.320 -0.015 0.000 0.214 99 A C 1.522 179.057 177.584 -0.080 0.000 1.183 99 A CA 1.457 53.426 52.037 -0.112 0.000 0.622 99 A CB -0.074 18.878 19.000 -0.080 0.000 0.824 99 A HN 0.151 nan 8.150 nan 0.000 0.444 100 D N -0.789 119.544 120.400 -0.111 0.000 2.349 100 D HA 0.145 4.776 4.640 -0.015 0.000 0.214 100 D C -0.279 176.070 176.300 0.082 0.000 1.063 100 D CA 0.768 54.799 54.000 0.051 0.000 0.847 100 D CB -0.045 40.931 40.800 0.294 0.000 0.933 100 D HN 0.455 nan 8.370 nan 0.000 0.513 101 D N 0.313 120.623 120.400 -0.150 0.000 2.927 101 D HA -0.260 4.371 4.640 -0.015 0.000 0.236 101 D C -1.104 175.338 176.300 0.236 0.000 1.163 101 D CA 0.822 54.812 54.000 -0.017 0.000 0.801 101 D CB -1.516 39.431 40.800 0.245 0.000 0.975 101 D HN 0.405 nan 8.370 nan 0.000 0.413 102 Y N -1.502 118.756 120.300 -0.071 0.000 2.677 102 Y HA 0.662 5.201 4.550 -0.018 0.000 0.334 102 Y C -1.266 174.655 175.900 0.036 0.000 1.196 102 Y CA -1.171 56.999 58.100 0.117 0.000 1.059 102 Y CB 0.773 39.340 38.460 0.179 0.000 1.315 102 Y HN 0.118 nan 8.280 nan 0.000 0.455 103 Q N 2.006 121.995 119.800 0.315 0.000 2.423 103 Q HA 0.654 4.985 4.340 -0.015 0.000 0.278 103 Q C -1.853 174.429 176.000 0.470 0.000 1.097 103 Q CA -1.272 54.738 55.803 0.346 0.000 0.809 103 Q CB 3.147 32.099 28.738 0.357 0.000 1.391 103 Q HN 0.533 nan 8.270 nan 0.000 0.428 104 L N 0.486 121.929 121.223 0.367 0.000 2.322 104 L HA 0.677 5.008 4.340 -0.015 0.000 0.269 104 L C -0.673 176.105 176.870 -0.154 0.000 1.012 104 L CA -0.820 54.105 54.840 0.142 0.000 0.815 104 L CB 1.858 43.969 42.059 0.086 0.000 1.295 104 L HN 0.861 nan 8.230 nan 0.000 0.438 105 C N 0.287 119.355 119.300 -0.387 0.000 2.985 105 C HA 0.657 5.108 4.460 -0.015 0.000 0.332 105 C C 1.463 176.251 174.990 -0.337 0.000 1.164 105 C CA -0.097 58.548 59.018 -0.622 0.000 1.347 105 C CB 1.269 28.139 27.740 -1.451 0.000 1.764 105 C HN 1.010 nan 8.230 nan 0.000 0.489 106 A N 2.336 125.010 122.820 -0.242 0.000 1.940 106 A HA 0.060 4.371 4.320 -0.015 0.000 0.219 106 A C 0.707 178.204 177.584 -0.145 0.000 1.176 106 A CA 1.893 53.838 52.037 -0.153 0.000 0.631 106 A CB -0.193 18.740 19.000 -0.111 0.000 0.814 106 A HN 0.902 nan 8.150 nan 0.000 0.446 107 D N -2.367 117.932 120.400 -0.168 0.000 2.583 107 D HA 0.516 5.147 4.640 -0.015 0.000 0.248 107 D C -1.339 174.899 176.300 -0.103 0.000 1.209 107 D CA -0.422 53.507 54.000 -0.118 0.000 0.848 107 D CB 1.628 42.383 40.800 -0.075 0.000 1.431 107 D HN 0.097 nan 8.370 nan 0.000 0.436 108 I N 1.545 122.076 120.570 -0.064 0.000 2.359 108 I HA 0.180 4.341 4.170 -0.015 0.000 0.294 108 I C -0.096 176.022 176.117 0.001 0.000 0.987 108 I CA -0.738 60.544 61.300 -0.029 0.000 1.225 108 I CB 1.300 39.268 38.000 -0.054 0.000 1.366 108 I HN 0.047 nan 8.210 nan 0.000 0.466 109 D N 5.689 126.107 120.400 0.030 0.000 2.345 109 D HA 0.064 4.695 4.640 -0.015 0.000 0.247 109 D C 0.175 176.517 176.300 0.071 0.000 1.108 109 D CA 0.311 54.339 54.000 0.047 0.000 0.894 109 D CB 0.746 41.581 40.800 0.058 0.000 1.203 109 D HN 0.497 nan 8.370 nan 0.000 0.430 110 D N -0.062 120.387 120.400 0.083 0.000 2.811 110 D HA -0.207 4.424 4.640 -0.015 0.000 0.231 110 D C 0.394 176.805 176.300 0.185 0.000 1.157 110 D CA 0.807 54.882 54.000 0.125 0.000 0.716 110 D CB -0.992 39.888 40.800 0.134 0.000 1.077 110 D HN 0.611 nan 8.370 nan 0.000 0.428 111 K N 0.313 120.783 120.400 0.117 0.000 2.219 111 K HA 0.380 4.691 4.320 -0.015 0.000 0.258 111 K C 0.192 176.904 176.600 0.186 0.000 1.008 111 K CA -0.287 56.035 56.287 0.058 0.000 0.928 111 K CB 0.645 33.137 32.500 -0.014 0.000 0.983 111 K HN 0.124 nan 8.250 nan 0.000 0.484 112 F N -2.238 117.733 119.950 0.035 0.000 2.711 112 F HA 0.439 4.959 4.527 -0.013 0.000 0.313 112 F C -1.461 174.362 175.800 0.039 0.000 1.141 112 F CA -1.085 56.936 58.000 0.034 0.000 0.941 112 F CB 1.481 40.504 39.000 0.038 0.000 1.349 112 F HN 0.362 nan 8.300 nan 0.000 0.464 113 T N 1.859 116.525 114.554 0.187 0.000 2.797 113 T HA 0.606 4.947 4.350 -0.015 0.000 0.279 113 T C -0.976 173.812 174.700 0.147 0.000 0.991 113 T CA -0.570 61.569 62.100 0.065 0.000 0.979 113 T CB 1.661 70.567 68.868 0.063 0.000 0.943 113 T HN 0.577 nan 8.240 nan 0.000 0.444 114 V N 3.773 123.737 119.914 0.082 0.000 2.407 114 V HA 0.378 4.489 4.120 -0.015 0.000 0.278 114 V C 0.496 176.635 176.094 0.076 0.000 1.037 114 V CA -0.493 61.881 62.300 0.122 0.000 0.900 114 V CB 1.670 33.567 31.823 0.123 0.000 0.983 114 V HN 0.934 nan 8.190 nan 0.000 0.459 115 T N 7.095 121.688 114.554 0.064 0.000 2.749 115 T HA 0.492 4.833 4.350 -0.015 0.000 0.287 115 T C -0.156 174.558 174.700 0.023 0.000 0.970 115 T CA -0.380 61.743 62.100 0.039 0.000 0.980 115 T CB 0.529 69.417 68.868 0.033 0.000 0.924 115 T HN 0.348 nan 8.240 nan 0.000 0.456 116 M N 3.987 123.598 119.600 0.017 0.000 2.205 116 M HA 0.464 4.935 4.480 -0.015 0.000 0.344 116 M C 0.030 176.329 176.300 -0.002 0.000 1.085 116 M CA -0.703 54.599 55.300 0.003 0.000 1.001 116 M CB 1.537 34.145 32.600 0.012 0.000 1.626 116 M HN 0.328 nan 8.290 nan 0.000 0.442 117 K N 2.630 123.023 120.400 -0.012 0.000 2.295 117 K HA 0.626 4.937 4.320 -0.015 0.000 0.239 117 K C -2.558 174.032 176.600 -0.016 0.000 0.991 117 K CA -1.883 54.397 56.287 -0.012 0.000 0.845 117 K CB 1.155 33.647 32.500 -0.013 0.000 1.197 117 K HN 0.253 nan 8.250 nan 0.000 0.441 118 P HA -0.095 nan 4.420 nan 0.000 0.261 118 P C -0.234 177.053 177.300 -0.022 0.000 1.173 118 P CA 0.693 63.782 63.100 -0.017 0.000 0.760 118 P CB 0.333 32.023 31.700 -0.017 0.000 0.783 119 K N -0.576 119.810 120.400 -0.022 0.000 3.587 119 K HA -0.184 4.127 4.320 -0.015 0.000 0.294 119 K C 0.420 177.017 176.600 -0.005 0.000 1.279 119 K CA 1.057 57.330 56.287 -0.023 0.000 1.004 119 K CB -2.223 30.255 32.500 -0.036 0.000 1.276 119 K HN 0.515 nan 8.250 nan 0.000 0.459 120 M N 0.844 120.428 119.600 -0.026 0.000 2.248 120 M HA 0.243 4.715 4.480 -0.015 0.000 0.337 120 M C 0.401 176.700 176.300 -0.002 0.000 1.121 120 M CA 0.264 55.520 55.300 -0.074 0.000 1.155 120 M CB 0.133 32.682 32.600 -0.086 0.000 1.514 120 M HN 0.125 nan 8.290 nan 0.000 0.452 121 F N 0.811 120.680 119.950 -0.135 0.000 2.588 121 F HA 0.886 5.403 4.527 -0.016 0.000 0.310 121 F C -1.224 174.460 175.800 -0.193 0.000 1.082 121 F CA -1.302 56.600 58.000 -0.162 0.000 0.929 121 F CB 1.103 39.993 39.000 -0.183 0.000 1.254 121 F HN 0.513 nan 8.300 nan 0.000 0.455 122 A N 2.360 125.122 122.820 -0.098 0.000 2.342 122 A HA 0.769 5.080 4.320 -0.015 0.000 0.323 122 A C -1.504 175.782 177.584 -0.496 0.000 1.125 122 A CA -0.890 50.908 52.037 -0.398 0.000 0.785 122 A CB 1.477 20.100 19.000 -0.628 0.000 1.221 122 A HN 0.788 nan 8.150 nan 0.000 0.463 123 V N 2.739 122.372 119.914 -0.469 0.000 2.350 123 V HA 0.413 4.524 4.120 -0.015 0.000 0.276 123 V C -1.203 174.482 176.094 -0.682 0.000 1.028 123 V CA -0.114 61.888 62.300 -0.495 0.000 0.860 123 V CB 0.328 31.962 31.823 -0.315 0.000 0.990 123 V HN 0.641 nan 8.190 nan 0.000 0.453 124 F N 4.693 124.465 119.950 -0.295 0.000 2.361 124 F HA 0.587 5.104 4.527 -0.017 0.000 0.364 124 F C 0.149 175.824 175.800 -0.208 0.000 1.117 124 F CA -1.149 56.702 58.000 -0.248 0.000 1.071 124 F CB 0.458 39.207 39.000 -0.417 0.000 1.188 124 F HN 0.361 nan 8.300 nan 0.000 0.464 125 Y N 2.741 123.183 120.300 0.237 0.000 2.258 125 Y HA 0.273 4.814 4.550 -0.014 0.000 0.345 125 Y C -1.835 174.205 175.900 0.234 0.000 1.303 125 Y CA -2.139 56.086 58.100 0.208 0.000 1.537 125 Y CB -0.219 38.350 38.460 0.183 0.000 1.383 125 Y HN 0.373 nan 8.280 nan 0.000 0.606 126 P HA -0.037 nan 4.420 nan 0.000 0.265 126 P C -1.070 176.391 177.300 0.268 0.000 1.193 126 P CA 0.887 64.122 63.100 0.226 0.000 0.765 126 P CB -0.019 31.802 31.700 0.203 0.000 0.823 127 Y N -0.824 119.558 120.300 0.137 0.000 4.936 127 Y HA -0.217 4.326 4.550 -0.012 0.000 0.266 127 Y C 0.413 176.283 175.900 -0.051 0.000 0.909 127 Y CA 0.555 58.625 58.100 -0.051 0.000 1.828 127 Y CB -2.366 36.062 38.460 -0.053 0.000 1.283 127 Y HN 0.439 nan 8.280 nan 0.000 0.511 128 E N 2.890 123.207 120.200 0.195 0.000 2.105 128 E HA 0.226 4.567 4.350 -0.015 0.000 0.285 128 E C -2.414 174.265 176.600 0.131 0.000 1.055 128 E CA -1.732 54.778 56.400 0.184 0.000 0.843 128 E CB 0.690 30.573 29.700 0.304 0.000 1.067 128 E HN 0.041 nan 8.360 nan 0.000 0.398 129 P HA 0.077 nan 4.420 nan 0.000 0.279 129 P C -1.021 176.171 177.300 -0.180 0.000 1.239 129 P CA 0.051 63.097 63.100 -0.090 0.000 0.789 129 P CB 0.684 32.376 31.700 -0.013 0.000 0.933 130 H N 0.178 119.011 119.070 -0.396 0.000 3.046 130 H HA 0.455 5.002 4.556 -0.017 0.000 0.363 130 H C -1.378 173.761 175.328 -0.315 0.000 1.203 130 H CA -1.038 54.684 56.048 -0.543 0.000 1.169 130 H CB 1.521 30.590 29.762 -1.154 0.000 1.851 130 H HN 0.318 nan 8.280 nan 0.000 0.546 131 K N 2.755 123.040 120.400 -0.193 0.000 2.646 131 K HA 0.331 4.642 4.320 -0.015 0.000 0.210 131 K C -3.048 173.513 176.600 -0.065 0.000 1.020 131 K CA -1.565 54.635 56.287 -0.145 0.000 1.040 131 K CB 1.393 33.816 32.500 -0.127 0.000 1.253 131 K HN 0.276 nan 8.250 nan 0.000 0.532 132 P HA 0.209 nan 4.420 nan 0.000 0.282 132 P C -0.363 176.944 177.300 0.012 0.000 1.287 132 P CA -0.330 62.794 63.100 0.039 0.000 0.792 132 P CB 0.519 32.284 31.700 0.109 0.000 1.163 133 C N -2.904 116.409 119.300 0.022 0.000 4.456 133 C HA -0.119 4.332 4.460 -0.015 0.000 0.288 133 C C 0.854 175.843 174.990 -0.002 0.000 1.374 133 C CA -0.473 58.550 59.018 0.009 0.000 1.956 133 C CB -3.014 24.727 27.740 0.001 0.000 1.255 133 C HN 0.548 nan 8.230 nan 0.000 0.788 134 C N 0.154 119.454 119.300 -0.001 0.000 2.520 134 C HA 0.542 4.993 4.460 -0.015 0.000 0.376 134 C C 1.528 176.517 174.990 -0.002 0.000 1.268 134 C CA -0.388 58.626 59.018 -0.007 0.000 2.414 134 C CB 0.445 28.178 27.740 -0.011 0.000 2.521 134 C HN 0.541 nan 8.230 nan 0.000 0.618 142 K N 4.099 124.498 120.400 -0.001 0.000 2.164 142 K HA 0.758 5.069 4.320 -0.015 0.000 0.258 142 K C -0.658 175.942 176.600 -0.000 0.000 0.951 142 K CA -0.600 55.687 56.287 -0.001 0.000 0.844 142 K CB 0.957 33.457 32.500 -0.001 0.000 1.099 142 K HN 0.639 nan 8.250 nan 0.000 0.435 143 I N -1.029 119.542 120.570 0.001 0.000 3.174 143 I HA 0.556 4.717 4.170 -0.015 0.000 0.313 143 I C -1.571 174.546 176.117 0.001 0.000 1.155 143 I CA -1.178 60.123 61.300 0.001 0.000 0.977 143 I CB 2.228 40.230 38.000 0.003 0.000 1.248 143 I HN 0.522 nan 8.210 nan 0.000 0.453 144 K N 2.719 123.119 120.400 -0.001 0.000 2.324 144 K HA 0.606 4.917 4.320 -0.015 0.000 0.253 144 K C -1.319 175.277 176.600 -0.005 0.000 0.932 144 K CA -0.618 55.667 56.287 -0.003 0.000 0.799 144 K CB 1.738 34.234 32.500 -0.007 0.000 1.154 144 K HN 0.863 nan 8.250 nan 0.000 0.425 145 K N 3.857 124.255 120.400 -0.003 0.000 2.533 145 K HA 0.550 4.861 4.320 -0.015 0.000 0.284 145 K C -1.977 174.619 176.600 -0.007 0.000 1.025 145 K CA -1.077 55.208 56.287 -0.004 0.000 0.900 145 K CB 1.430 33.935 32.500 0.010 0.000 1.519 145 K HN 0.541 nan 8.250 nan 0.000 0.432 146 L N 0.648 121.864 121.223 -0.012 0.000 2.472 146 L HA 0.718 5.049 4.340 -0.015 0.000 0.260 146 L C -1.756 175.104 176.870 -0.017 0.000 0.963 146 L CA -0.856 53.972 54.840 -0.020 0.000 0.829 146 L CB 2.265 44.292 42.059 -0.052 0.000 1.348 146 L HN 0.643 nan 8.230 nan 0.000 0.408 147 V N 4.066 123.970 119.914 -0.016 0.000 2.588 147 V HA 0.662 4.773 4.120 -0.015 0.000 0.304 147 V C -0.985 175.057 176.094 -0.087 0.000 1.042 147 V CA -0.285 61.994 62.300 -0.036 0.000 0.877 147 V CB 1.958 33.779 31.823 -0.003 0.000 0.996 147 V HN 0.612 nan 8.190 nan 0.000 0.425 148 V N 6.621 126.468 119.914 -0.112 0.000 2.439 148 V HA 0.568 4.679 4.120 -0.015 0.000 0.282 148 V C 0.152 176.115 176.094 -0.218 0.000 1.039 148 V CA -0.637 61.568 62.300 -0.159 0.000 0.913 148 V CB 1.476 33.230 31.823 -0.115 0.000 0.983 148 V HN 0.864 nan 8.190 nan 0.000 0.460 149 K N 3.791 123.954 120.400 -0.395 0.000 2.307 149 K HA 0.647 4.958 4.320 -0.015 0.000 0.263 149 K C -1.189 175.336 176.600 -0.125 0.000 0.973 149 K CA -0.449 55.584 56.287 -0.424 0.000 0.846 149 K CB 2.052 33.893 32.500 -1.097 0.000 1.100 149 K HN 0.447 nan 8.250 nan 0.000 0.438 150 V N 5.166 125.156 119.914 0.126 0.000 2.525 150 V HA 0.256 4.367 4.120 -0.015 0.000 0.299 150 V C -2.429 173.731 176.094 0.110 0.000 1.034 150 V CA -2.323 60.051 62.300 0.123 0.000 0.863 150 V CB 1.997 33.839 31.823 0.032 0.000 0.999 150 V HN 0.525 nan 8.190 nan 0.000 0.423 151 P HA 0.024 nan 4.420 nan 0.000 0.264 151 P C 1.094 178.350 177.300 -0.073 0.000 1.193 151 P CA 0.138 63.063 63.100 -0.292 0.000 0.763 151 P CB 0.699 32.230 31.700 -0.282 0.000 0.810 152 V N 3.564 123.467 119.914 -0.019 0.000 2.759 152 V HA -0.260 3.851 4.120 -0.015 0.000 0.256 152 V C 1.813 177.934 176.094 0.045 0.000 1.080 152 V CA 1.668 64.015 62.300 0.078 0.000 1.101 152 V CB -1.545 30.361 31.823 0.137 0.000 0.698 152 V HN 0.567 nan 8.190 nan 0.000 0.477 153 K N 1.096 121.495 120.400 -0.000 0.000 2.442 153 K HA -0.016 4.295 4.320 -0.015 0.000 0.198 153 K C 1.783 178.386 176.600 0.007 0.000 1.044 153 K CA 1.382 57.670 56.287 0.002 0.000 0.948 153 K CB -0.440 32.051 32.500 -0.015 0.000 0.762 153 K HN 0.487 nan 8.250 nan 0.000 0.472 154 L N 1.282 122.510 121.223 0.008 0.000 2.610 154 L HA 0.095 4.426 4.340 -0.015 0.000 0.232 154 L C 1.077 177.968 176.870 0.036 0.000 1.149 154 L CA -0.118 54.732 54.840 0.017 0.000 0.872 154 L CB -0.247 41.820 42.059 0.013 0.000 0.992 154 L HN 0.172 nan 8.230 nan 0.000 0.447 155 I N 0.000 120.602 120.570 0.054 0.000 2.984 155 I HA 0.000 4.161 4.170 -0.015 0.000 0.288 155 I CA 0.000 61.339 61.300 0.066 0.000 1.566 155 I CB 0.000 38.062 38.000 0.103 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494