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 1n3t_1_H DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY SVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.105 63.100 0.009 0.000 0.800 1 P CB 0.000 31.706 31.700 0.011 0.000 0.726 2 S N 1.538 117.241 115.700 0.006 0.000 2.566 2 S HA 0.481 4.951 4.470 0.000 0.000 0.166 2 S C 0.767 175.370 174.600 0.005 0.000 0.811 2 S CA 0.199 58.401 58.200 0.003 0.000 0.940 2 S CB 0.025 63.223 63.200 -0.003 0.000 0.768 2 S HN 0.413 nan 8.310 nan 0.000 0.534 3 L N -0.522 120.701 121.223 -0.000 0.000 2.931 3 L HA 0.571 4.912 4.340 0.000 0.000 0.225 3 L C -0.441 176.434 176.870 0.007 0.000 1.998 3 L CA -0.442 54.400 54.840 0.005 0.000 2.541 3 L CB 1.101 43.150 42.059 -0.018 0.000 2.490 3 L HN 0.484 nan 8.230 nan 0.000 0.610 4 S N -1.456 114.244 115.700 -0.000 0.000 2.564 4 S HA 0.349 4.819 4.470 0.000 0.000 0.274 4 S C 0.106 174.696 174.600 -0.017 0.000 1.124 4 S CA -0.721 57.483 58.200 0.007 0.000 0.869 4 S CB 2.144 65.369 63.200 0.040 0.000 1.105 4 S HN 0.457 nan 8.310 nan 0.000 0.472 5 K N 1.566 121.962 120.400 -0.006 0.000 2.001 5 K HA -0.175 4.145 4.320 0.000 0.000 0.214 5 K C 1.644 178.224 176.600 -0.034 0.000 1.050 5 K CA 2.331 58.609 56.287 -0.015 0.000 0.934 5 K CB -0.372 32.128 32.500 0.000 0.000 0.718 5 K HN 0.661 nan 8.250 nan 0.000 0.443 6 E N 0.654 120.845 120.200 -0.016 0.000 2.038 6 E HA -0.218 4.132 4.350 0.000 0.000 0.195 6 E C 1.959 178.432 176.600 -0.212 0.000 1.000 6 E CA 1.501 57.879 56.400 -0.037 0.000 0.803 6 E CB -0.399 29.350 29.700 0.083 0.000 0.750 6 E HN 0.371 nan 8.360 nan 0.000 0.448 7 A N 1.315 123.953 122.820 -0.303 0.000 1.881 7 A HA -0.307 4.013 4.320 0.000 0.000 0.219 7 A C 2.438 179.852 177.584 -0.282 0.000 1.215 7 A CA 2.828 54.562 52.037 -0.505 0.000 0.648 7 A CB -1.350 17.539 19.000 -0.186 0.000 0.832 7 A HN 0.328 nan 8.150 nan 0.000 0.455 8 A N -0.611 122.108 122.820 -0.169 0.000 1.873 8 A HA -0.126 4.194 4.320 0.000 0.000 0.218 8 A C 2.248 179.776 177.584 -0.095 0.000 1.193 8 A CA 1.739 53.703 52.037 -0.120 0.000 0.629 8 A CB -0.754 18.200 19.000 -0.076 0.000 0.826 8 A HN 0.523 nan 8.150 nan 0.000 0.447 9 L N -0.660 120.513 121.223 -0.083 0.000 1.971 9 L HA -0.222 4.118 4.340 0.000 0.000 0.215 9 L C 2.621 179.463 176.870 -0.047 0.000 1.072 9 L CA 1.693 56.500 54.840 -0.055 0.000 0.758 9 L CB -0.789 41.251 42.059 -0.033 0.000 0.889 9 L HN 0.285 nan 8.230 nan 0.000 0.433 10 V N -0.581 119.299 119.914 -0.056 0.000 2.252 10 V HA -0.367 3.753 4.120 0.000 0.000 0.249 10 V C 2.481 178.638 176.094 0.105 0.000 1.056 10 V CA 2.325 64.644 62.300 0.032 0.000 1.022 10 V CB -0.828 30.983 31.823 -0.020 0.000 0.641 10 V HN 0.536 nan 8.190 nan 0.000 0.445 11 H N 0.800 119.816 119.070 -0.090 0.000 2.289 11 H HA -0.197 4.359 4.556 0.000 0.000 0.296 11 H C 2.277 177.531 175.328 -0.122 0.000 1.091 11 H CA 2.460 58.372 56.048 -0.227 0.000 1.274 11 H CB -0.231 29.014 29.762 -0.863 0.000 1.364 11 H HN 0.558 nan 8.280 nan 0.000 0.490 12 E N -0.169 119.863 120.200 -0.280 0.000 2.118 12 E HA -0.174 4.176 4.350 0.000 0.000 0.195 12 E C 2.403 178.898 176.600 -0.176 0.000 0.992 12 E CA 0.844 57.080 56.400 -0.272 0.000 0.804 12 E CB -0.218 29.396 29.700 -0.143 0.000 0.741 12 E HN 0.618 nan 8.360 nan 0.000 0.458 13 A N 1.151 123.913 122.820 -0.097 0.000 1.933 13 A HA -0.158 4.162 4.320 0.000 0.000 0.218 13 A C 2.163 179.716 177.584 -0.053 0.000 1.175 13 A CA 1.115 53.120 52.037 -0.054 0.000 0.628 13 A CB -0.534 18.457 19.000 -0.016 0.000 0.814 13 A HN 0.145 nan 8.150 nan 0.000 0.444 14 L N -0.684 120.512 121.223 -0.044 0.000 2.240 14 L HA -0.069 4.271 4.340 0.000 0.000 0.211 14 L C 2.201 179.033 176.870 -0.063 0.000 1.106 14 L CA 0.458 55.287 54.840 -0.017 0.000 0.793 14 L CB -0.234 41.882 42.059 0.095 0.000 0.927 14 L HN 0.232 nan 8.230 nan 0.000 0.446 15 V N -0.261 119.556 119.914 -0.162 0.000 2.788 15 V HA -0.079 4.041 4.120 0.000 0.000 0.251 15 V C 2.680 178.713 176.094 -0.102 0.000 1.068 15 V CA 1.300 63.503 62.300 -0.161 0.000 1.090 15 V CB -0.458 31.195 31.823 -0.283 0.000 0.710 15 V HN 0.405 nan 8.190 nan 0.000 0.467 16 A N 0.437 123.199 122.820 -0.097 0.000 1.902 16 A HA -0.226 4.094 4.320 0.000 0.000 0.217 16 A C 2.321 179.878 177.584 -0.045 0.000 1.181 16 A CA 2.003 54.001 52.037 -0.065 0.000 0.623 16 A CB -0.417 18.549 19.000 -0.058 0.000 0.818 16 A HN 0.433 nan 8.150 nan 0.000 0.443 17 R N -1.673 118.802 120.500 -0.041 0.000 2.276 17 R HA 0.205 4.545 4.340 0.000 0.000 0.196 17 R C 1.198 177.484 176.300 -0.023 0.000 0.961 17 R CA 0.908 56.991 56.100 -0.028 0.000 1.024 17 R CB -0.094 30.191 30.300 -0.026 0.000 0.940 17 R HN 0.781 nan 8.270 nan 0.000 0.480 18 G N 0.166 108.950 108.800 -0.027 0.000 2.147 18 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 18 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 18 G C 0.260 175.158 174.900 -0.003 0.000 1.005 18 G CA 0.219 45.309 45.100 -0.016 0.000 0.713 18 G HN 0.324 nan 8.290 nan 0.000 0.515 19 L N -0.146 121.076 121.223 -0.001 0.000 2.728 19 L HA 0.292 4.632 4.340 0.000 0.000 0.235 19 L C 0.766 177.664 176.870 0.047 0.000 1.197 19 L CA -0.286 54.559 54.840 0.010 0.000 0.992 19 L CB 0.144 42.196 42.059 -0.012 0.000 1.263 19 L HN 0.123 nan 8.230 nan 0.000 0.484 20 E N 0.604 120.842 120.200 0.063 0.000 2.313 20 E HA 0.187 4.537 4.350 0.000 0.000 0.272 20 E C -0.146 176.514 176.600 0.100 0.000 1.038 20 E CA -0.150 56.329 56.400 0.131 0.000 0.863 20 E CB 1.434 31.213 29.700 0.132 0.000 1.060 20 E HN -0.051 nan 8.360 nan 0.000 0.402 21 T N 4.860 119.486 114.554 0.120 0.000 2.867 21 T HA 0.101 4.451 4.350 0.000 0.000 0.297 21 T C -2.221 172.498 174.700 0.032 0.000 0.989 21 T CA -0.845 61.288 62.100 0.055 0.000 1.159 21 T CB 0.101 68.985 68.868 0.027 0.000 0.928 21 T HN 0.109 nan 8.240 nan 0.000 0.538 22 P HA 0.076 nan 4.420 nan 0.000 0.235 22 P C -0.851 176.437 177.300 -0.019 0.000 1.080 22 P CA 0.213 63.307 63.100 -0.010 0.000 1.096 22 P CB -0.051 31.632 31.700 -0.028 0.000 1.085 23 L N 2.874 124.097 121.223 0.000 0.000 2.279 23 L HA 0.562 4.902 4.340 0.000 0.000 0.262 23 L C 0.582 177.448 176.870 -0.008 0.000 1.019 23 L CA -0.736 54.099 54.840 -0.008 0.000 0.823 23 L CB 1.629 43.696 42.059 0.014 0.000 1.358 23 L HN 0.081 nan 8.230 nan 0.000 0.432 24 R N 0.690 121.179 120.500 -0.019 0.000 2.445 24 R HA 0.519 4.859 4.340 0.000 0.000 0.308 24 R C -2.305 173.980 176.300 -0.024 0.000 0.961 24 R CA -1.694 54.393 56.100 -0.022 0.000 0.862 24 R CB 1.386 31.667 30.300 -0.032 0.000 1.144 24 R HN 0.388 nan 8.270 nan 0.000 0.447 25 P HA -0.056 nan 4.420 nan 0.000 0.259 25 P C -2.083 175.184 177.300 -0.055 0.000 1.155 25 P CA -0.609 62.475 63.100 -0.025 0.000 0.759 25 P CB 0.322 32.010 31.700 -0.020 0.000 0.753 26 P HA -0.243 nan 4.420 nan 0.000 0.216 26 P C 0.765 177.954 177.300 -0.185 0.000 1.157 26 P CA 1.337 64.378 63.100 -0.098 0.000 0.880 26 P CB 0.052 31.715 31.700 -0.061 0.000 0.791 27 V N -3.955 115.883 119.914 -0.128 0.000 0.674 27 V HA -0.297 3.823 4.120 0.000 0.000 0.092 27 V C 0.619 176.664 176.094 -0.083 0.000 1.037 27 V CA 1.896 64.121 62.300 -0.125 0.000 3.152 27 V CB -2.121 29.576 31.823 -0.210 0.000 0.332 27 V HN 0.457 nan 8.190 nan 0.000 0.304 28 H N 1.151 120.229 119.070 0.013 0.000 2.525 28 H HA 0.778 5.334 4.556 0.000 0.000 0.340 28 H C -0.299 175.040 175.328 0.017 0.000 1.168 28 H CA -0.635 55.421 56.048 0.014 0.000 1.247 28 H CB 0.824 30.594 29.762 0.014 0.000 1.568 28 H HN 0.571 nan 8.280 nan 0.000 0.536 29 E N 1.919 122.232 120.200 0.189 0.000 2.201 29 E HA 0.062 4.412 4.350 0.000 0.000 0.272 29 E C -0.307 176.405 176.600 0.187 0.000 1.228 29 E CA -0.426 56.053 56.400 0.132 0.000 1.305 29 E CB 0.126 29.872 29.700 0.076 0.000 1.381 29 E HN 0.554 nan 8.360 nan 0.000 0.475 30 M N 2.193 121.995 119.600 0.337 0.000 2.336 30 M HA -0.069 4.411 4.480 0.000 0.000 0.371 30 M C -0.023 176.353 176.300 0.125 0.000 1.542 30 M CA 0.131 55.570 55.300 0.231 0.000 0.959 30 M CB 0.239 33.018 32.600 0.299 0.000 2.033 30 M HN 0.068 nan 8.290 nan 0.000 0.472 31 D N 4.492 124.942 120.400 0.083 0.000 3.139 31 D HA -0.168 4.472 4.640 0.000 0.000 0.212 31 D C 0.694 177.037 176.300 0.072 0.000 1.084 31 D CA 0.685 54.724 54.000 0.065 0.000 0.777 31 D CB 0.454 41.282 40.800 0.047 0.000 1.156 31 D HN 0.813 nan 8.370 nan 0.000 0.537 32 N N 2.748 121.489 118.700 0.067 0.000 2.104 32 N HA -0.192 4.548 4.740 0.000 0.000 0.190 32 N C 0.992 176.547 175.510 0.074 0.000 1.024 32 N CA 1.552 54.644 53.050 0.071 0.000 0.853 32 N CB 0.112 38.636 38.487 0.063 0.000 1.008 32 N HN 0.538 nan 8.380 nan 0.000 0.424 33 E N -1.634 118.605 120.200 0.066 0.000 2.418 33 E HA -0.025 4.326 4.350 0.000 0.000 0.197 33 E C 1.316 177.957 176.600 0.068 0.000 1.026 33 E CA 0.882 57.323 56.400 0.068 0.000 0.862 33 E CB 0.047 29.780 29.700 0.055 0.000 0.799 33 E HN 0.296 nan 8.360 nan 0.000 0.518 34 T N 0.253 114.846 114.554 0.065 0.000 3.009 34 T HA 0.038 4.388 4.350 0.000 0.000 0.258 34 T C 1.683 176.430 174.700 0.079 0.000 1.063 34 T CA 0.411 62.548 62.100 0.062 0.000 1.139 34 T CB 0.089 68.989 68.868 0.054 0.000 0.890 34 T HN 0.088 nan 8.240 nan 0.000 0.471 35 R N 1.186 121.742 120.500 0.094 0.000 2.073 35 R HA 0.081 4.421 4.340 0.000 0.000 0.229 35 R C 2.463 178.838 176.300 0.125 0.000 1.120 35 R CA 0.932 57.099 56.100 0.112 0.000 0.967 35 R CB -0.093 30.276 30.300 0.115 0.000 0.862 35 R HN 0.290 nan 8.270 nan 0.000 0.436 36 K N 0.550 121.022 120.400 0.120 0.000 2.160 36 K HA -0.140 4.180 4.320 0.000 0.000 0.206 36 K C 2.175 178.853 176.600 0.131 0.000 1.047 36 K CA 1.934 58.301 56.287 0.132 0.000 0.930 36 K CB -0.073 32.505 32.500 0.130 0.000 0.720 36 K HN 0.224 nan 8.250 nan 0.000 0.450 37 S N 1.159 116.920 115.700 0.102 0.000 2.387 37 S HA -0.047 4.423 4.470 0.000 0.000 0.226 37 S C 2.050 176.687 174.600 0.062 0.000 1.026 37 S CA 0.624 58.867 58.200 0.072 0.000 0.972 37 S CB -0.375 62.851 63.200 0.044 0.000 0.814 37 S HN 0.157 nan 8.310 nan 0.000 0.477 38 L N 0.848 122.119 121.223 0.080 0.000 2.072 38 L HA 0.075 4.415 4.340 0.000 0.000 0.205 38 L C 2.540 179.501 176.870 0.152 0.000 1.079 38 L CA 1.071 55.959 54.840 0.079 0.000 0.752 38 L CB -0.519 41.612 42.059 0.120 0.000 0.906 38 L HN 0.275 nan 8.230 nan 0.000 0.436 39 I N 0.001 120.694 120.570 0.205 0.000 2.226 39 I HA -0.274 3.896 4.170 0.000 0.000 0.245 39 I C 2.770 179.006 176.117 0.198 0.000 1.100 39 I CA 1.159 62.613 61.300 0.258 0.000 1.374 39 I CB -0.477 37.678 38.000 0.259 0.000 1.057 39 I HN 0.195 nan 8.210 nan 0.000 0.413 40 A N 0.919 123.822 122.820 0.139 0.000 2.019 40 A HA -0.121 4.199 4.320 0.000 0.000 0.219 40 A C 2.393 180.017 177.584 0.068 0.000 1.164 40 A CA 1.860 53.959 52.037 0.104 0.000 0.644 40 A CB -1.235 17.836 19.000 0.118 0.000 0.805 40 A HN 0.485 nan 8.150 nan 0.000 0.449 41 G N -1.793 107.026 108.800 0.030 0.000 2.403 41 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 41 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 41 G C 1.518 176.382 174.900 -0.060 0.000 1.154 41 G CA 0.878 45.948 45.100 -0.049 0.000 0.784 41 G HN 0.639 nan 8.290 nan 0.000 0.538 42 H N -0.140 118.959 119.070 0.048 0.000 2.357 42 H HA 0.030 4.586 4.556 0.000 0.000 0.301 42 H C 2.724 178.078 175.328 0.044 0.000 1.082 42 H CA 1.168 57.243 56.048 0.044 0.000 1.342 42 H CB -0.050 29.743 29.762 0.052 0.000 1.389 42 H HN 0.171 nan 8.280 nan 0.000 0.511 43 M N 0.257 119.962 119.600 0.174 0.000 2.159 43 M HA -0.114 4.366 4.480 0.000 0.000 0.263 43 M C 2.217 178.558 176.300 0.069 0.000 1.063 43 M CA 1.114 56.479 55.300 0.109 0.000 1.110 43 M CB -1.136 31.510 32.600 0.077 0.000 1.374 43 M HN 0.166 nan 8.290 nan 0.000 0.411 44 T N 0.350 114.936 114.554 0.053 0.000 2.746 44 T HA -0.131 4.219 4.350 0.000 0.000 0.267 44 T C 1.744 176.462 174.700 0.029 0.000 1.039 44 T CA 1.210 63.328 62.100 0.029 0.000 1.142 44 T CB -0.143 68.733 68.868 0.012 0.000 0.866 44 T HN 0.422 nan 8.240 nan 0.000 0.444 45 E N 0.887 121.108 120.200 0.036 0.000 2.051 45 E HA -0.077 4.273 4.350 0.000 0.000 0.192 45 E C 2.331 178.959 176.600 0.047 0.000 0.991 45 E CA 0.998 57.421 56.400 0.039 0.000 0.799 45 E CB -0.369 29.364 29.700 0.055 0.000 0.748 45 E HN 0.505 nan 8.360 nan 0.000 0.449 46 I N 0.993 121.600 120.570 0.062 0.000 2.163 46 I HA -0.308 3.862 4.170 0.000 0.000 0.243 46 I C 2.742 178.881 176.117 0.037 0.000 1.085 46 I CA 1.185 62.516 61.300 0.051 0.000 1.347 46 I CB -0.329 37.706 38.000 0.058 0.000 1.044 46 I HN 0.111 nan 8.210 nan 0.000 0.408 47 M N -0.140 119.481 119.600 0.035 0.000 2.108 47 M HA -0.279 4.201 4.480 0.000 0.000 0.261 47 M C 2.392 178.704 176.300 0.020 0.000 1.066 47 M CA 1.904 57.219 55.300 0.025 0.000 1.107 47 M CB -0.525 32.088 32.600 0.021 0.000 1.356 47 M HN 0.309 nan 8.290 nan 0.000 0.406 48 Q N 0.243 120.055 119.800 0.020 0.000 2.084 48 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 48 Q C 2.091 178.101 176.000 0.016 0.000 0.978 48 Q CA 1.225 57.037 55.803 0.016 0.000 0.844 48 Q CB -0.287 28.460 28.738 0.014 0.000 0.898 48 Q HN 0.540 nan 8.270 nan 0.000 0.426 49 L N 0.430 121.666 121.223 0.021 0.000 2.187 49 L HA -0.179 4.161 4.340 0.000 0.000 0.213 49 L C 1.704 178.584 176.870 0.018 0.000 1.100 49 L CA 0.779 55.631 54.840 0.020 0.000 0.765 49 L CB -0.166 41.907 42.059 0.024 0.000 0.904 49 L HN 0.252 nan 8.230 nan 0.000 0.437 50 L N 0.002 121.236 121.223 0.019 0.000 2.688 50 L HA 0.095 4.435 4.340 0.000 0.000 0.234 50 L C 0.329 177.207 176.870 0.014 0.000 1.192 50 L CA -0.214 54.637 54.840 0.017 0.000 0.984 50 L CB -0.437 41.634 42.059 0.019 0.000 1.232 50 L HN 0.331 nan 8.230 nan 0.000 0.465 51 N N 0.561 119.268 118.700 0.012 0.000 2.696 51 N HA -0.205 4.535 4.740 0.000 0.000 0.249 51 N C -0.239 175.276 175.510 0.009 0.000 1.090 51 N CA 0.872 53.928 53.050 0.010 0.000 0.716 51 N CB -1.408 37.084 38.487 0.009 0.000 1.020 51 N HN 0.382 nan 8.380 nan 0.000 0.548 52 L N 0.764 121.993 121.223 0.010 0.000 2.290 52 L HA 0.162 4.502 4.340 0.000 0.000 0.284 52 L C 0.917 177.790 176.870 0.006 0.000 1.078 52 L CA -0.580 54.264 54.840 0.008 0.000 0.815 52 L CB 0.764 42.828 42.059 0.009 0.000 1.162 52 L HN -0.071 nan 8.230 nan 0.000 0.435 53 D N 4.116 124.519 120.400 0.004 0.000 2.429 53 D HA 0.008 4.648 4.640 0.000 0.000 0.253 53 D C 1.039 177.341 176.300 0.003 0.000 1.294 53 D CA 0.208 54.210 54.000 0.003 0.000 1.063 53 D CB 0.470 41.271 40.800 0.002 0.000 1.096 53 D HN 0.424 nan 8.370 nan 0.000 0.516 54 L N 2.415 123.640 121.223 0.003 0.000 2.633 54 L HA -0.076 4.264 4.340 0.000 0.000 0.235 54 L C 2.111 178.981 176.870 0.001 0.000 1.163 54 L CA 0.487 55.329 54.840 0.003 0.000 0.859 54 L CB -0.280 41.782 42.059 0.004 0.000 0.973 54 L HN 0.416 nan 8.230 nan 0.000 0.451 55 A N -0.585 122.235 122.820 0.000 0.000 2.016 55 A HA -0.147 4.173 4.320 0.000 0.000 0.217 55 A C 0.914 178.497 177.584 -0.001 0.000 1.162 55 A CA 0.212 52.248 52.037 -0.001 0.000 0.662 55 A CB -0.340 18.659 19.000 -0.001 0.000 0.812 55 A HN 0.391 nan 8.150 nan 0.000 0.450 56 D N 0.801 121.201 120.400 -0.001 0.000 2.493 56 D HA 0.003 4.643 4.640 0.000 0.000 0.240 56 D C 1.081 177.380 176.300 -0.001 0.000 1.142 56 D CA 0.597 54.597 54.000 -0.001 0.000 0.872 56 D CB 0.589 41.389 40.800 -0.001 0.000 1.173 56 D HN 0.412 nan 8.370 nan 0.000 0.467 57 D N 1.898 122.297 120.400 -0.002 0.000 2.190 57 D HA -0.231 4.409 4.640 0.000 0.000 0.200 57 D C 1.450 177.749 176.300 -0.001 0.000 0.992 57 D CA 1.053 55.052 54.000 -0.002 0.000 0.854 57 D CB -0.272 40.527 40.800 -0.002 0.000 0.936 57 D HN 0.300 nan 8.370 nan 0.000 0.462 58 S N -0.072 115.627 115.700 -0.002 0.000 2.325 58 S HA 0.034 4.504 4.470 0.000 0.000 0.214 58 S C 2.206 176.804 174.600 -0.002 0.000 1.031 58 S CA 0.166 58.364 58.200 -0.003 0.000 0.972 58 S CB -0.421 62.776 63.200 -0.005 0.000 0.908 58 S HN 0.253 nan 8.310 nan 0.000 0.453 59 L N 1.616 122.838 121.223 -0.002 0.000 2.349 59 L HA -0.119 4.221 4.340 0.000 0.000 0.220 59 L C 2.587 179.458 176.870 0.003 0.000 1.130 59 L CA 1.138 55.977 54.840 -0.001 0.000 0.791 59 L CB -0.505 41.554 42.059 0.000 0.000 0.918 59 L HN 0.512 nan 8.230 nan 0.000 0.444 60 M N -0.347 119.255 119.600 0.004 0.000 2.106 60 M HA -0.228 4.252 4.480 0.000 0.000 0.259 60 M C 1.702 178.010 176.300 0.014 0.000 1.068 60 M CA 1.783 57.086 55.300 0.006 0.000 1.100 60 M CB 0.051 32.652 32.600 0.002 0.000 1.351 60 M HN 0.146 nan 8.290 nan 0.000 0.404 61 E N -0.746 119.466 120.200 0.020 0.000 2.474 61 E HA 0.017 4.367 4.350 0.000 0.000 0.195 61 E C 1.721 178.347 176.600 0.043 0.000 1.039 61 E CA 0.467 56.895 56.400 0.046 0.000 0.881 61 E CB -0.055 29.677 29.700 0.052 0.000 0.970 61 E HN 0.506 nan 8.360 nan 0.000 0.486 62 T N 1.760 116.322 114.554 0.013 0.000 2.624 62 T HA -0.155 4.195 4.350 0.000 0.000 0.268 62 T C -0.893 173.797 174.700 -0.015 0.000 1.041 62 T CA 1.667 63.761 62.100 -0.011 0.000 1.159 62 T CB -0.998 67.861 68.868 -0.015 0.000 0.863 62 T HN 0.154 nan 8.240 nan 0.000 0.434 63 P HA -0.159 nan 4.420 nan 0.000 0.214 63 P C 1.249 178.575 177.300 0.044 0.000 1.163 63 P CA 1.417 64.531 63.100 0.023 0.000 0.889 63 P CB -0.112 31.613 31.700 0.043 0.000 0.790 64 H N 0.026 119.078 119.070 -0.030 0.000 2.319 64 H HA -0.111 4.445 4.556 0.000 0.000 0.297 64 H C 2.000 177.300 175.328 -0.048 0.000 1.097 64 H CA 1.845 57.877 56.048 -0.027 0.000 1.285 64 H CB -0.446 29.304 29.762 -0.020 0.000 1.368 64 H HN -0.064 nan 8.280 nan 0.000 0.495 65 R N -0.273 120.117 120.500 -0.182 0.000 2.070 65 R HA -0.088 4.252 4.340 0.000 0.000 0.233 65 R C 2.695 178.837 176.300 -0.264 0.000 1.137 65 R CA 1.811 57.759 56.100 -0.254 0.000 0.945 65 R CB -0.401 29.808 30.300 -0.151 0.000 0.845 65 R HN 0.361 nan 8.270 nan 0.000 0.430 66 I N 0.761 121.180 120.570 -0.253 0.000 2.248 66 I HA -0.302 3.868 4.170 0.000 0.000 0.248 66 I C 2.598 178.396 176.117 -0.531 0.000 1.107 66 I CA 1.346 62.386 61.300 -0.434 0.000 1.373 66 I CB -0.434 37.340 38.000 -0.376 0.000 1.055 66 I HN 0.251 nan 8.210 nan 0.000 0.418 67 A N 0.364 123.041 122.820 -0.238 0.000 1.898 67 A HA -0.195 4.125 4.320 0.000 0.000 0.216 67 A C 2.436 179.994 177.584 -0.044 0.000 1.181 67 A CA 1.357 53.361 52.037 -0.055 0.000 0.620 67 A CB -0.397 18.633 19.000 0.049 0.000 0.819 67 A HN 0.233 nan 8.150 nan 0.000 0.442 68 K N -0.559 119.743 120.400 -0.163 0.000 2.002 68 K HA -0.139 4.181 4.320 0.000 0.000 0.209 68 K C 2.144 178.680 176.600 -0.107 0.000 1.048 68 K CA 1.717 57.910 56.287 -0.157 0.000 0.930 68 K CB -0.392 31.924 32.500 -0.306 0.000 0.714 68 K HN 0.541 nan 8.250 nan 0.000 0.438 69 M N 0.127 119.620 119.600 -0.178 0.000 2.144 69 M HA -0.254 4.227 4.480 0.000 0.000 0.260 69 M C 1.682 177.933 176.300 -0.082 0.000 1.067 69 M CA 1.742 56.940 55.300 -0.171 0.000 1.095 69 M CB -0.174 32.275 32.600 -0.251 0.000 1.365 69 M HN 0.102 nan 8.290 nan 0.000 0.406 70 Y N -0.276 119.971 120.300 -0.088 0.000 2.130 70 Y HA -0.121 4.429 4.550 0.000 0.000 0.287 70 Y C 2.535 178.503 175.900 0.113 0.000 1.124 70 Y CA 1.232 59.327 58.100 -0.009 0.000 1.118 70 Y CB -1.353 37.230 38.460 0.205 0.000 0.994 70 Y HN 0.021 nan 8.280 nan 0.000 0.497 71 V N 0.350 120.432 119.914 0.279 0.000 2.270 71 V HA -0.225 3.895 4.120 0.000 0.000 0.245 71 V C 1.462 177.627 176.094 0.120 0.000 1.043 71 V CA 2.258 64.675 62.300 0.196 0.000 1.014 71 V CB -0.499 31.413 31.823 0.148 0.000 0.645 71 V HN 0.328 nan 8.190 nan 0.000 0.447 72 D N -1.165 119.273 120.400 0.062 0.000 2.339 72 D HA 0.071 4.711 4.640 0.000 0.000 0.217 72 D C 1.335 177.633 176.300 -0.003 0.000 1.050 72 D CA 0.315 54.332 54.000 0.027 0.000 0.856 72 D CB 0.596 41.401 40.800 0.009 0.000 0.922 72 D HN 0.649 nan 8.370 nan 0.000 0.518 73 E N 0.387 120.570 120.200 -0.028 0.000 3.190 73 E HA 0.146 4.496 4.350 0.000 0.000 0.249 73 E C 2.026 178.557 176.600 -0.115 0.000 1.067 73 E CA -0.435 55.922 56.400 -0.072 0.000 0.919 73 E CB -0.048 29.592 29.700 -0.099 0.000 3.128 73 E HN 0.004 nan 8.360 nan 0.000 0.585 74 I N -0.177 120.256 120.570 -0.229 0.000 2.597 74 I HA -0.190 3.980 4.170 0.000 0.000 0.262 74 I C 0.814 176.735 176.117 -0.326 0.000 1.194 74 I CA 1.634 62.719 61.300 -0.358 0.000 1.437 74 I CB -0.126 37.533 38.000 -0.568 0.000 1.096 74 I HN 0.035 nan 8.210 nan 0.000 0.451 75 F N 1.269 121.182 119.950 -0.062 0.000 2.688 75 F HA 0.237 4.764 4.527 0.000 0.000 0.310 75 F C 2.438 178.172 175.800 -0.110 0.000 1.098 75 F CA -0.146 57.789 58.000 -0.109 0.000 1.228 75 F CB -0.614 38.329 39.000 -0.095 0.000 1.042 75 F HN 0.142 nan 8.300 nan 0.000 0.557 76 S N -0.352 115.385 115.700 0.062 0.000 2.441 76 S HA -0.184 4.286 4.470 0.000 0.000 0.242 76 S C 2.278 176.853 174.600 -0.041 0.000 1.018 76 S CA 1.377 59.591 58.200 0.024 0.000 0.988 76 S CB -1.053 62.154 63.200 0.012 0.000 0.778 76 S HN 0.385 nan 8.310 nan 0.000 0.498 77 G N 0.933 109.612 108.800 -0.201 0.000 2.679 77 G HA2 0.148 4.108 3.960 0.000 0.000 0.212 77 G HA3 0.148 4.108 3.960 0.000 0.000 0.212 77 G C 1.088 175.651 174.900 -0.562 0.000 1.137 77 G CA 0.157 44.864 45.100 -0.655 0.000 0.787 77 G HN 0.564 nan 8.290 nan 0.000 0.534 78 L N 0.094 121.190 121.223 -0.213 0.000 2.650 78 L HA 0.185 4.525 4.340 0.000 0.000 0.235 78 L C 0.147 177.022 176.870 0.008 0.000 1.149 78 L CA 0.092 54.868 54.840 -0.106 0.000 0.887 78 L CB 0.172 42.191 42.059 -0.066 0.000 1.021 78 L HN 0.072 nan 8.230 nan 0.000 0.441 79 D N -2.064 118.361 120.400 0.042 0.000 2.402 79 D HA 0.111 4.751 4.640 0.000 0.000 0.252 79 D C 0.425 176.849 176.300 0.207 0.000 1.294 79 D CA -0.574 53.506 54.000 0.133 0.000 0.948 79 D CB 0.701 41.558 40.800 0.096 0.000 1.202 79 D HN -0.065 nan 8.370 nan 0.000 0.561 80 Y N 2.296 122.665 120.300 0.115 0.000 2.738 80 Y HA -0.062 4.489 4.550 0.000 0.000 0.293 80 Y C 2.225 178.146 175.900 0.035 0.000 1.156 80 Y CA 1.055 59.209 58.100 0.089 0.000 1.410 80 Y CB -0.320 38.089 38.460 -0.086 0.000 0.966 80 Y HN 0.586 nan 8.280 nan 0.000 0.568 81 A N -0.317 122.599 122.820 0.159 0.000 2.168 81 A HA -0.103 4.217 4.320 0.000 0.000 0.215 81 A C 1.859 179.485 177.584 0.070 0.000 1.152 81 A CA 1.134 53.227 52.037 0.094 0.000 0.716 81 A CB -0.256 18.788 19.000 0.073 0.000 0.794 81 A HN 0.415 nan 8.150 nan 0.000 0.465 82 N N -1.340 117.412 118.700 0.086 0.000 2.254 82 N HA 0.082 4.822 4.740 0.000 0.000 0.190 82 N C -0.219 175.210 175.510 -0.134 0.000 1.107 82 N CA -0.211 52.867 53.050 0.047 0.000 0.869 82 N CB 0.062 38.642 38.487 0.154 0.000 0.983 82 N HN 0.433 nan 8.380 nan 0.000 0.487 83 F N 5.055 124.706 119.950 -0.498 0.000 2.623 83 F HA 0.009 4.536 4.527 0.000 0.000 0.386 83 F C -1.389 174.148 175.800 -0.437 0.000 1.068 83 F CA -1.561 55.911 58.000 -0.880 0.000 1.265 83 F CB 0.258 38.868 39.000 -0.650 0.000 1.026 83 F HN 0.043 nan 8.300 nan 0.000 0.568 84 P HA -0.038 nan 4.420 nan 0.000 0.268 84 P C -1.404 175.723 177.300 -0.288 0.000 1.208 84 P CA -0.122 62.673 63.100 -0.508 0.000 0.777 84 P CB 0.461 31.831 31.700 -0.549 0.000 0.875 85 K N 2.448 122.763 120.400 -0.143 0.000 2.310 85 K HA 0.323 4.643 4.320 0.000 0.000 0.290 85 K C 0.416 176.988 176.600 -0.048 0.000 1.077 85 K CA -0.358 55.899 56.287 -0.050 0.000 0.922 85 K CB 0.050 32.531 32.500 -0.032 0.000 1.057 85 K HN 0.405 nan 8.250 nan 0.000 0.479 86 I N 1.845 122.415 120.570 0.001 0.000 2.764 86 I HA 0.142 4.312 4.170 0.000 0.000 0.294 86 I C 0.652 176.777 176.117 0.014 0.000 1.045 86 I CA -0.007 61.298 61.300 0.008 0.000 1.340 86 I CB 1.398 39.440 38.000 0.070 0.000 1.436 86 I HN 0.615 nan 8.210 nan 0.000 0.567 87 T N 4.696 119.256 114.554 0.010 0.000 3.435 87 T HA 0.587 4.937 4.350 0.000 0.000 0.344 87 T C -1.090 173.621 174.700 0.018 0.000 1.211 87 T CA -0.767 61.341 62.100 0.014 0.000 1.104 87 T CB 0.609 69.482 68.868 0.007 0.000 1.196 87 T HN 0.422 nan 8.240 nan 0.000 0.471 88 L N 3.274 124.513 121.223 0.026 0.000 2.235 88 L HA 0.824 5.164 4.340 0.000 0.000 0.260 88 L C -0.535 176.356 176.870 0.036 0.000 1.025 88 L CA -1.584 53.277 54.840 0.035 0.000 0.836 88 L CB 1.934 44.018 42.059 0.042 0.000 1.395 88 L HN 0.607 nan 8.230 nan 0.000 0.443 89 I N 0.074 120.671 120.570 0.045 0.000 2.610 89 I HA 0.168 4.338 4.170 0.000 0.000 0.289 89 I C -0.368 175.776 176.117 0.045 0.000 1.163 89 I CA -0.470 60.854 61.300 0.040 0.000 1.044 89 I CB 2.432 40.455 38.000 0.039 0.000 1.251 89 I HN 0.663 nan 8.210 nan 0.000 0.424 90 E N 3.663 123.885 120.200 0.037 0.000 2.760 90 E HA -0.196 4.154 4.350 0.000 0.000 0.268 90 E C 0.174 176.796 176.600 0.037 0.000 0.935 90 E CA 0.357 56.778 56.400 0.035 0.000 0.960 90 E CB 0.457 30.173 29.700 0.026 0.000 0.931 90 E HN 0.420 nan 8.360 nan 0.000 0.483 91 N N 3.437 122.160 118.700 0.038 0.000 3.303 91 N HA 0.006 4.747 4.740 0.000 0.000 0.304 91 N C 0.003 175.526 175.510 0.022 0.000 1.302 91 N CA 0.202 53.273 53.050 0.034 0.000 1.213 91 N CB 0.202 38.711 38.487 0.037 0.000 1.481 91 N HN 0.348 nan 8.380 nan 0.000 0.546 92 K N 0.390 120.802 120.400 0.021 0.000 2.217 92 K HA -0.027 4.293 4.320 0.000 0.000 0.202 92 K C 1.133 177.740 176.600 0.012 0.000 1.051 92 K CA 1.113 57.409 56.287 0.015 0.000 0.952 92 K CB 0.086 32.595 32.500 0.015 0.000 0.736 92 K HN 0.357 nan 8.250 nan 0.000 0.453 93 M N 0.886 120.493 119.600 0.012 0.000 2.557 93 M HA -0.013 4.468 4.480 0.000 0.000 0.259 93 M C -0.347 175.955 176.300 0.004 0.000 1.086 93 M CA 0.778 56.083 55.300 0.008 0.000 1.096 93 M CB -0.350 32.256 32.600 0.010 0.000 1.424 93 M HN -0.145 nan 8.290 nan 0.000 0.488 94 K N 0.127 120.529 120.400 0.004 0.000 3.939 94 K HA -0.100 4.220 4.320 0.000 0.000 0.281 94 K C -1.239 175.354 176.600 -0.010 0.000 0.981 94 K CA 0.089 56.375 56.287 -0.002 0.000 0.833 94 K CB -2.050 30.449 32.500 -0.002 0.000 1.501 94 K HN 0.158 nan 8.250 nan 0.000 0.445 95 V N 2.436 122.341 119.914 -0.016 0.000 2.405 95 V HA 0.065 4.185 4.120 0.000 0.000 0.264 95 V C 1.240 177.304 176.094 -0.049 0.000 1.048 95 V CA 0.293 62.573 62.300 -0.033 0.000 0.966 95 V CB 0.998 32.795 31.823 -0.043 0.000 1.015 95 V HN 0.604 nan 8.190 nan 0.000 0.477 96 D N 2.269 122.641 120.400 -0.045 0.000 2.402 96 D HA 0.102 4.742 4.640 0.000 0.000 0.216 96 D C 0.262 176.523 176.300 -0.065 0.000 1.128 96 D CA -0.235 53.733 54.000 -0.053 0.000 0.833 96 D CB 0.801 41.577 40.800 -0.039 0.000 0.971 96 D HN 0.414 nan 8.370 nan 0.000 0.503 97 E N 1.087 121.248 120.200 -0.065 0.000 2.221 97 E HA 0.297 4.647 4.350 0.000 0.000 0.268 97 E C 0.567 177.121 176.600 -0.077 0.000 0.933 97 E CA -0.779 55.587 56.400 -0.056 0.000 0.809 97 E CB 2.260 31.943 29.700 -0.029 0.000 1.190 97 E HN 0.276 nan 8.360 nan 0.000 0.406 98 M N -0.243 119.336 119.600 -0.034 0.000 2.252 98 M HA 0.257 4.737 4.480 0.000 0.000 0.333 98 M C -0.404 175.890 176.300 -0.010 0.000 1.111 98 M CA -0.191 55.112 55.300 0.006 0.000 1.140 98 M CB 0.225 32.956 32.600 0.219 0.000 1.538 98 M HN -0.047 nan 8.290 nan 0.000 0.448 99 V N 2.850 122.712 119.914 -0.087 0.000 2.435 99 V HA 0.509 4.629 4.120 0.000 0.000 0.290 99 V C -0.084 176.128 176.094 0.197 0.000 1.030 99 V CA -0.399 61.912 62.300 0.018 0.000 0.881 99 V CB 1.938 33.743 31.823 -0.029 0.000 0.983 99 V HN 1.061 nan 8.190 nan 0.000 0.445 100 T N 3.902 118.564 114.554 0.179 0.000 2.863 100 T HA 0.666 5.016 4.350 0.000 0.000 0.285 100 T C -0.712 174.076 174.700 0.148 0.000 1.009 100 T CA -0.540 61.676 62.100 0.193 0.000 0.989 100 T CB 1.927 70.894 68.868 0.165 0.000 1.004 100 T HN 0.308 nan 8.240 nan 0.000 0.455 101 V N 4.016 124.014 119.914 0.139 0.000 2.409 101 V HA 0.512 4.632 4.120 0.000 0.000 0.290 101 V C 0.051 176.190 176.094 0.075 0.000 1.017 101 V CA -0.973 61.383 62.300 0.094 0.000 0.841 101 V CB 1.198 33.071 31.823 0.083 0.000 1.003 101 V HN 0.864 nan 8.190 nan 0.000 0.426 102 R N 2.431 122.965 120.500 0.057 0.000 2.787 102 R HA 0.632 4.972 4.340 0.000 0.000 0.271 102 R C -0.706 175.614 176.300 0.033 0.000 0.993 102 R CA -0.643 55.485 56.100 0.046 0.000 0.993 102 R CB 1.322 31.662 30.300 0.067 0.000 1.155 102 R HN 0.557 nan 8.270 nan 0.000 0.486 103 D N 0.863 121.276 120.400 0.022 0.000 2.746 103 D HA -0.137 4.503 4.640 0.000 0.000 0.236 103 D C -0.445 175.856 176.300 0.001 0.000 1.129 103 D CA 0.875 54.878 54.000 0.005 0.000 0.691 103 D CB -0.788 40.014 40.800 0.005 0.000 1.077 103 D HN 0.522 nan 8.370 nan 0.000 0.432 104 I N 1.051 121.626 120.570 0.008 0.000 2.471 104 I HA -0.014 4.156 4.170 0.000 0.000 0.286 104 I C 1.207 177.324 176.117 -0.000 0.000 1.079 104 I CA 0.237 61.541 61.300 0.008 0.000 1.398 104 I CB 0.810 38.821 38.000 0.018 0.000 1.403 104 I HN -0.192 nan 8.210 nan 0.000 0.530 105 T N 8.091 122.642 114.554 -0.005 0.000 2.817 105 T HA 0.238 4.588 4.350 0.000 0.000 0.295 105 T C -0.197 174.499 174.700 -0.006 0.000 0.958 105 T CA -0.025 62.069 62.100 -0.010 0.000 1.157 105 T CB 0.209 69.069 68.868 -0.014 0.000 0.898 105 T HN 0.357 nan 8.240 nan 0.000 0.536 106 L N 5.030 126.249 121.223 -0.007 0.000 2.372 106 L HA 0.541 4.881 4.340 0.000 0.000 0.273 106 L C -0.066 176.794 176.870 -0.016 0.000 0.989 106 L CA -0.570 54.267 54.840 -0.005 0.000 0.841 106 L CB 1.162 43.222 42.059 0.002 0.000 1.225 106 L HN 0.704 nan 8.230 nan 0.000 0.414 107 T N 0.883 115.424 114.554 -0.021 0.000 2.797 107 T HA 0.721 5.071 4.350 0.000 0.000 0.279 107 T C -0.308 174.369 174.700 -0.038 0.000 0.991 107 T CA -0.564 61.517 62.100 -0.032 0.000 0.979 107 T CB 1.846 70.691 68.868 -0.039 0.000 0.943 107 T HN 0.550 nan 8.240 nan 0.000 0.444 108 S N 1.228 116.903 115.700 -0.043 0.000 2.688 108 S HA 0.784 5.254 4.470 0.000 0.000 0.275 108 S C -1.390 173.186 174.600 -0.040 0.000 1.175 108 S CA -0.716 57.460 58.200 -0.040 0.000 0.818 108 S CB 1.621 64.803 63.200 -0.031 0.000 1.157 108 S HN 0.962 nan 8.310 nan 0.000 0.482 109 T N 1.392 115.937 114.554 -0.015 0.000 2.886 109 T HA 0.448 4.798 4.350 0.000 0.000 0.292 109 T C -0.221 174.499 174.700 0.034 0.000 1.012 109 T CA -0.544 61.557 62.100 0.002 0.000 0.982 109 T CB 0.673 69.533 68.868 -0.013 0.000 1.018 109 T HN 0.997 nan 8.240 nan 0.000 0.451 110 C N 3.283 122.640 119.300 0.095 0.000 2.576 110 C HA 0.382 4.842 4.460 0.000 0.000 0.401 110 C C 1.736 176.867 174.990 0.234 0.000 1.314 110 C CA -0.513 58.623 59.018 0.196 0.000 1.855 110 C CB -0.822 27.086 27.740 0.280 0.000 2.537 110 C HN 1.084 nan 8.230 nan 0.000 0.578 111 E N 1.499 121.837 120.200 0.230 0.000 2.472 111 E HA -0.189 4.161 4.350 0.000 0.000 0.200 111 E C 0.654 177.387 176.600 0.222 0.000 1.046 111 E CA 1.283 57.777 56.400 0.156 0.000 0.871 111 E CB -0.296 29.416 29.700 0.019 0.000 0.806 111 E HN 0.955 nan 8.360 nan 0.000 0.533 112 H N -0.581 118.575 119.070 0.143 0.000 2.525 112 H HA 0.172 4.728 4.556 0.000 0.000 0.275 112 H C 1.048 176.286 175.328 -0.149 0.000 0.984 112 H CA 1.112 57.159 56.048 -0.002 0.000 1.264 112 H CB 0.347 30.101 29.762 -0.014 0.000 1.432 112 H HN 0.291 nan 8.280 nan 0.000 0.549 113 H N -2.078 117.213 119.070 0.369 0.000 3.771 113 H HA 0.102 4.658 4.556 0.000 0.000 0.260 113 H C -0.225 175.355 175.328 0.420 0.000 1.158 113 H CA 0.024 56.251 56.048 0.298 0.000 1.170 113 H CB 0.830 30.727 29.762 0.224 0.000 1.539 113 H HN 0.094 nan 8.280 nan 0.000 0.634 114 F N 0.994 121.087 119.950 0.239 0.000 3.071 114 F HA -0.215 4.312 4.527 0.000 0.000 0.295 114 F C -0.219 175.704 175.800 0.205 0.000 0.919 114 F CA 0.091 58.224 58.000 0.222 0.000 1.050 114 F CB -1.925 37.192 39.000 0.196 0.000 1.040 114 F HN -0.180 nan 8.300 nan 0.000 0.692 115 V N -1.000 119.096 119.914 0.304 0.000 3.019 115 V HA 0.513 4.633 4.120 0.000 0.000 0.317 115 V C 0.774 176.945 176.094 0.129 0.000 1.094 115 V CA -0.943 61.479 62.300 0.204 0.000 1.000 115 V CB 2.095 34.040 31.823 0.203 0.000 1.060 115 V HN 0.158 nan 8.190 nan 0.000 0.443 116 T N 3.510 118.118 114.554 0.091 0.000 2.946 116 T HA 0.339 4.689 4.350 0.000 0.000 0.311 116 T C -0.192 174.573 174.700 0.108 0.000 1.063 116 T CA 0.630 62.769 62.100 0.065 0.000 1.139 116 T CB -0.104 68.760 68.868 -0.007 0.000 0.994 116 T HN 0.376 nan 8.240 nan 0.000 0.547 117 I N 2.760 123.338 120.570 0.014 0.000 2.439 117 I HA 0.260 4.430 4.170 0.000 0.000 0.283 117 I C -0.594 175.502 176.117 -0.035 0.000 1.023 117 I CA -0.775 60.465 61.300 -0.100 0.000 1.100 117 I CB 1.787 39.650 38.000 -0.229 0.000 1.238 117 I HN 0.535 nan 8.210 nan 0.000 0.445 118 D N 5.294 125.700 120.400 0.011 0.000 2.381 118 D HA 0.701 5.341 4.640 0.000 0.000 0.235 118 D C -0.267 176.026 176.300 -0.012 0.000 1.068 118 D CA -0.010 54.012 54.000 0.036 0.000 0.832 118 D CB 1.589 42.480 40.800 0.152 0.000 1.101 118 D HN 0.714 nan 8.370 nan 0.000 0.515 119 G N 1.952 110.741 108.800 -0.019 0.000 2.660 119 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 119 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 119 G C -1.352 173.537 174.900 -0.017 0.000 1.432 119 G CA -0.806 44.281 45.100 -0.021 0.000 0.807 119 G HN 0.278 nan 8.290 nan 0.000 0.485 120 K N -0.611 119.778 120.400 -0.018 0.000 2.259 120 K HA 0.843 5.163 4.320 0.000 0.000 0.249 120 K C -0.337 176.259 176.600 -0.006 0.000 0.942 120 K CA -0.254 56.023 56.287 -0.017 0.000 0.816 120 K CB 2.130 34.612 32.500 -0.030 0.000 1.155 120 K HN 0.883 nan 8.250 nan 0.000 0.428 121 A N 1.195 124.016 122.820 0.003 0.000 2.401 121 A HA 0.729 5.049 4.320 0.000 0.000 0.310 121 A C -1.052 176.545 177.584 0.021 0.000 1.075 121 A CA -0.622 51.425 52.037 0.016 0.000 0.746 121 A CB 1.309 20.325 19.000 0.026 0.000 1.277 121 A HN 0.556 nan 8.150 nan 0.000 0.425 122 T N 1.507 116.079 114.554 0.031 0.000 2.809 122 T HA 0.553 4.903 4.350 0.000 0.000 0.284 122 T C -0.787 173.984 174.700 0.119 0.000 0.992 122 T CA -0.290 61.834 62.100 0.040 0.000 0.957 122 T CB 1.107 69.949 68.868 -0.042 0.000 0.942 122 T HN 0.488 nan 8.240 nan 0.000 0.439 123 V N 2.517 122.506 119.914 0.125 0.000 2.604 123 V HA 0.922 5.042 4.120 0.000 0.000 0.305 123 V C -0.199 176.015 176.094 0.199 0.000 1.043 123 V CA -0.660 61.723 62.300 0.139 0.000 0.888 123 V CB 1.672 33.532 31.823 0.061 0.000 0.995 123 V HN 1.096 nan 8.190 nan 0.000 0.429 124 A N 4.324 127.252 122.820 0.179 0.000 2.515 124 A HA 1.053 5.373 4.320 0.000 0.000 0.296 124 A C -1.498 176.168 177.584 0.136 0.000 1.094 124 A CA -0.539 51.631 52.037 0.222 0.000 0.718 124 A CB 2.157 21.365 19.000 0.346 0.000 1.307 124 A HN 1.557 nan 8.150 nan 0.000 0.408 125 Y N -1.538 118.828 120.300 0.111 0.000 2.713 125 Y HA 0.738 5.288 4.550 0.000 0.000 0.335 125 Y C -1.903 174.173 175.900 0.293 0.000 1.222 125 Y CA -1.876 56.361 58.100 0.228 0.000 1.061 125 Y CB 0.583 39.108 38.460 0.109 0.000 1.314 125 Y HN 0.544 nan 8.280 nan 0.000 0.453 126 I N 3.064 123.651 120.570 0.029 0.000 2.382 126 I HA 0.420 4.590 4.170 0.000 0.000 0.285 126 I C -2.627 173.382 176.117 -0.180 0.000 1.007 126 I CA -2.136 59.047 61.300 -0.196 0.000 1.142 126 I CB 1.865 39.809 38.000 -0.093 0.000 1.289 126 I HN 0.353 nan 8.210 nan 0.000 0.453 127 P HA 0.042 nan 4.420 nan 0.000 0.262 127 P C -0.024 177.284 177.300 0.013 0.000 1.182 127 P CA 0.132 63.201 63.100 -0.051 0.000 0.761 127 P CB 1.207 32.863 31.700 -0.074 0.000 0.795 128 K N 2.304 122.749 120.400 0.074 0.000 2.467 128 K HA 0.066 4.386 4.320 0.000 0.000 0.231 128 K C 0.499 177.125 176.600 0.044 0.000 1.065 128 K CA 0.329 56.646 56.287 0.049 0.000 1.004 128 K CB 0.167 32.703 32.500 0.061 0.000 1.309 128 K HN 0.275 nan 8.250 nan 0.000 0.462 129 D N 0.257 120.690 120.400 0.055 0.000 2.441 129 D HA 0.081 4.721 4.640 0.000 0.000 0.210 129 D C -0.377 175.956 176.300 0.054 0.000 1.102 129 D CA 0.203 54.230 54.000 0.045 0.000 0.840 129 D CB 1.191 42.013 40.800 0.037 0.000 0.990 129 D HN 0.212 nan 8.370 nan 0.000 0.505 130 S N -0.502 115.245 115.700 0.079 0.000 2.556 130 S HA 0.589 5.059 4.470 0.000 0.000 0.271 130 S C -0.810 173.872 174.600 0.137 0.000 1.135 130 S CA -0.806 57.446 58.200 0.087 0.000 0.858 130 S CB 2.597 65.841 63.200 0.073 0.000 1.114 130 S HN -0.176 nan 8.310 nan 0.000 0.468 131 V N 2.778 122.770 119.914 0.129 0.000 2.378 131 V HA 0.423 4.543 4.120 0.000 0.000 0.288 131 V C -0.033 176.143 176.094 0.136 0.000 1.016 131 V CA -0.738 61.676 62.300 0.190 0.000 0.840 131 V CB 1.130 33.043 31.823 0.151 0.000 0.994 131 V HN 0.890 nan 8.190 nan 0.000 0.431 132 I N 3.307 123.946 120.570 0.115 0.000 2.754 132 I HA 0.224 4.394 4.170 0.000 0.000 0.285 132 I C 1.348 177.487 176.117 0.037 0.000 1.166 132 I CA 0.295 61.608 61.300 0.021 0.000 1.417 132 I CB 0.672 38.614 38.000 -0.097 0.000 1.382 132 I HN 0.739 nan 8.210 nan 0.000 0.588 133 G N 5.207 114.017 108.800 0.017 0.000 2.361 133 G HA2 0.248 4.208 3.960 0.000 0.000 0.260 133 G HA3 0.248 4.208 3.960 0.000 0.000 0.260 133 G C 0.962 175.867 174.900 0.009 0.000 1.261 133 G CA -0.481 44.630 45.100 0.019 0.000 0.897 133 G HN 0.714 nan 8.290 nan 0.000 0.499 134 L N 2.434 123.673 121.223 0.028 0.000 2.054 134 L HA -0.303 4.037 4.340 0.000 0.000 0.220 134 L C 3.199 180.072 176.870 0.004 0.000 1.081 134 L CA 2.178 57.034 54.840 0.027 0.000 0.780 134 L CB -0.461 41.621 42.059 0.040 0.000 0.893 134 L HN 0.716 nan 8.230 nan 0.000 0.438 135 S N -1.213 114.485 115.700 -0.003 0.000 2.442 135 S HA -0.136 4.334 4.470 0.000 0.000 0.236 135 S C 1.866 176.446 174.600 -0.035 0.000 1.007 135 S CA 0.607 58.797 58.200 -0.016 0.000 0.965 135 S CB -0.213 62.976 63.200 -0.018 0.000 0.773 135 S HN 0.304 nan 8.310 nan 0.000 0.504 136 K N 1.835 122.210 120.400 -0.041 0.000 2.026 136 K HA 0.110 4.430 4.320 0.000 0.000 0.208 136 K C 2.027 178.587 176.600 -0.066 0.000 1.048 136 K CA 1.225 57.472 56.287 -0.067 0.000 0.929 136 K CB -0.907 31.557 32.500 -0.061 0.000 0.713 136 K HN 0.479 nan 8.250 nan 0.000 0.439 137 I N 1.854 122.392 120.570 -0.053 0.000 2.151 137 I HA -0.360 3.810 4.170 0.000 0.000 0.243 137 I C 2.138 178.246 176.117 -0.015 0.000 1.080 137 I CA 1.221 62.496 61.300 -0.042 0.000 1.339 137 I CB -0.426 37.552 38.000 -0.037 0.000 1.039 137 I HN 0.244 nan 8.210 nan 0.000 0.409 138 N N 1.002 119.693 118.700 -0.015 0.000 2.013 138 N HA -0.188 4.552 4.740 0.000 0.000 0.195 138 N C 1.923 177.424 175.510 -0.016 0.000 1.051 138 N CA 1.494 54.539 53.050 -0.008 0.000 0.851 138 N CB -0.361 38.119 38.487 -0.011 0.000 1.044 138 N HN 0.382 nan 8.380 nan 0.000 0.422 139 R N 0.919 121.389 120.500 -0.049 0.000 2.113 139 R HA -0.124 4.216 4.340 0.000 0.000 0.244 139 R C 2.379 178.634 176.300 -0.076 0.000 1.142 139 R CA 1.194 57.245 56.100 -0.082 0.000 0.953 139 R CB -0.748 29.464 30.300 -0.147 0.000 0.860 139 R HN 0.346 nan 8.270 nan 0.000 0.438 140 I N 0.577 121.098 120.570 -0.081 0.000 2.286 140 I HA -0.226 3.944 4.170 0.000 0.000 0.248 140 I C 2.398 178.657 176.117 0.237 0.000 1.115 140 I CA 1.010 62.322 61.300 0.020 0.000 1.392 140 I CB -0.311 37.728 38.000 0.065 0.000 1.065 140 I HN -0.037 nan 8.210 nan 0.000 0.418 141 V N 0.196 120.196 119.914 0.143 0.000 2.358 141 V HA -0.228 3.892 4.120 0.000 0.000 0.246 141 V C 2.450 178.622 176.094 0.130 0.000 1.047 141 V CA 1.576 63.967 62.300 0.151 0.000 1.035 141 V CB -0.554 31.315 31.823 0.076 0.000 0.658 141 V HN 0.430 nan 8.190 nan 0.000 0.452 142 Q N -1.214 118.629 119.800 0.072 0.000 2.297 142 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 142 Q C 1.987 178.001 176.000 0.023 0.000 0.962 142 Q CA 1.211 57.034 55.803 0.033 0.000 0.879 142 Q CB -0.306 28.435 28.738 0.005 0.000 0.947 142 Q HN 0.696 nan 8.270 nan 0.000 0.462 143 F N 0.188 120.062 119.950 -0.126 0.000 2.084 143 F HA -0.178 4.349 4.527 0.000 0.000 0.296 143 F C 1.648 177.289 175.800 -0.264 0.000 1.111 143 F CA 1.196 59.036 58.000 -0.267 0.000 1.224 143 F CB -0.470 38.238 39.000 -0.488 0.000 0.991 143 F HN -0.066 nan 8.300 nan 0.000 0.471 144 F N 0.608 120.460 119.950 -0.163 0.000 2.293 144 F HA 0.005 4.532 4.527 0.000 0.000 0.300 144 F C 2.523 178.208 175.800 -0.192 0.000 1.086 144 F CA 1.007 58.860 58.000 -0.244 0.000 1.375 144 F CB -1.260 37.741 39.000 0.001 0.000 1.045 144 F HN 0.107 nan 8.300 nan 0.000 0.516 145 A N -0.837 122.000 122.820 0.029 0.000 1.930 145 A HA -0.126 4.194 4.320 0.000 0.000 0.217 145 A C 1.518 179.071 177.584 -0.052 0.000 1.175 145 A CA 0.776 52.815 52.037 0.002 0.000 0.627 145 A CB -0.498 18.506 19.000 0.007 0.000 0.815 145 A HN 0.176 nan 8.150 nan 0.000 0.443 146 Q N 1.082 120.809 119.800 -0.121 0.000 3.151 146 Q HA 0.201 4.541 4.340 0.000 0.000 0.277 146 Q C -0.537 175.422 176.000 -0.068 0.000 1.343 146 Q CA 0.591 56.328 55.803 -0.109 0.000 0.925 146 Q CB -0.546 28.102 28.738 -0.150 0.000 1.771 146 Q HN 0.589 nan 8.270 nan 0.000 0.514 147 R N -0.028 120.485 120.500 0.021 0.000 2.712 147 R HA 0.385 4.725 4.340 0.000 0.000 0.272 147 R C -2.948 173.362 176.300 0.017 0.000 1.032 147 R CA -2.115 54.003 56.100 0.029 0.000 0.874 147 R CB 1.080 31.317 30.300 -0.105 0.000 1.256 147 R HN -0.019 nan 8.270 nan 0.000 0.468 148 P HA 0.055 nan 4.420 nan 0.000 0.270 148 P C -0.835 176.411 177.300 -0.090 0.000 1.242 148 P CA 0.138 63.085 63.100 -0.255 0.000 0.768 148 P CB 0.703 32.075 31.700 -0.546 0.000 0.820 149 Q N 1.577 121.376 119.800 -0.000 0.000 2.418 149 Q HA 0.639 4.979 4.340 0.000 0.000 0.276 149 Q C -0.904 175.167 176.000 0.119 0.000 1.081 149 Q CA -0.928 54.903 55.803 0.046 0.000 0.864 149 Q CB 2.394 31.156 28.738 0.040 0.000 1.384 149 Q HN 0.083 nan 8.270 nan 0.000 0.467 150 V N 1.597 121.583 119.914 0.119 0.000 2.524 150 V HA 0.116 4.236 4.120 0.000 0.000 0.297 150 V C 1.056 177.220 176.094 0.116 0.000 1.035 150 V CA -0.406 61.988 62.300 0.157 0.000 0.867 150 V CB 1.593 33.508 31.823 0.153 0.000 1.004 150 V HN 0.786 nan 8.190 nan 0.000 0.426 151 Q N 2.600 122.489 119.800 0.147 0.000 2.096 151 Q HA -0.277 4.063 4.340 0.000 0.000 0.208 151 Q C 1.631 177.672 176.000 0.069 0.000 0.993 151 Q CA 2.729 58.602 55.803 0.117 0.000 0.862 151 Q CB 0.234 29.077 28.738 0.176 0.000 0.915 151 Q HN 0.886 nan 8.270 nan 0.000 0.416 152 E N -0.191 120.043 120.200 0.057 0.000 2.130 152 E HA -0.224 4.126 4.350 0.000 0.000 0.196 152 E C 1.861 178.476 176.600 0.025 0.000 0.998 152 E CA 1.456 57.877 56.400 0.034 0.000 0.806 152 E CB -0.163 29.554 29.700 0.028 0.000 0.738 152 E HN 0.266 nan 8.360 nan 0.000 0.459 153 R N 0.127 120.647 120.500 0.032 0.000 2.080 153 R HA -0.024 4.316 4.340 0.000 0.000 0.222 153 R C 2.201 178.501 176.300 0.001 0.000 1.107 153 R CA 0.513 56.623 56.100 0.017 0.000 0.980 153 R CB -0.226 30.092 30.300 0.030 0.000 0.879 153 R HN 0.216 nan 8.270 nan 0.000 0.439 154 L N 1.269 122.505 121.223 0.022 0.000 2.081 154 L HA -0.171 4.169 4.340 0.000 0.000 0.212 154 L C 1.727 178.584 176.870 -0.023 0.000 1.080 154 L CA 2.143 56.993 54.840 0.017 0.000 0.754 154 L CB -0.729 41.354 42.059 0.041 0.000 0.893 154 L HN 0.160 nan 8.230 nan 0.000 0.433 155 T N -0.960 113.587 114.554 -0.012 0.000 2.857 155 T HA -0.124 4.226 4.350 0.000 0.000 0.266 155 T C 1.813 176.478 174.700 -0.059 0.000 1.048 155 T CA 1.216 63.303 62.100 -0.023 0.000 1.139 155 T CB -0.157 68.712 68.868 0.002 0.000 0.874 155 T HN 0.404 nan 8.240 nan 0.000 0.455 156 Q N 1.357 121.122 119.800 -0.058 0.000 2.079 156 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 156 Q C 2.449 178.369 176.000 -0.134 0.000 0.974 156 Q CA 1.341 57.101 55.803 -0.072 0.000 0.840 156 Q CB -0.370 28.341 28.738 -0.046 0.000 0.898 156 Q HN 0.677 nan 8.270 nan 0.000 0.430 157 Q N 0.276 119.955 119.800 -0.201 0.000 2.020 157 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 157 Q C 2.318 177.978 176.000 -0.567 0.000 0.982 157 Q CA 1.109 56.666 55.803 -0.411 0.000 0.838 157 Q CB -0.249 28.167 28.738 -0.537 0.000 0.899 157 Q HN 0.340 nan 8.270 nan 0.000 0.423 158 I N 0.671 120.963 120.570 -0.464 0.000 2.151 158 I HA -0.314 3.856 4.170 0.000 0.000 0.243 158 I C 2.377 178.402 176.117 -0.154 0.000 1.080 158 I CA 0.795 61.929 61.300 -0.277 0.000 1.339 158 I CB -0.398 37.551 38.000 -0.086 0.000 1.039 158 I HN 0.221 nan 8.210 nan 0.000 0.409 159 L N 1.247 122.393 121.223 -0.128 0.000 1.944 159 L HA -0.252 4.088 4.340 0.000 0.000 0.218 159 L C 2.403 179.230 176.870 -0.072 0.000 1.075 159 L CA 2.026 56.813 54.840 -0.090 0.000 0.767 159 L CB -0.668 41.342 42.059 -0.082 0.000 0.890 159 L HN 0.120 nan 8.230 nan 0.000 0.434 160 I N -0.352 120.168 120.570 -0.083 0.000 2.118 160 I HA -0.386 3.784 4.170 0.000 0.000 0.241 160 I C 2.650 178.755 176.117 -0.019 0.000 1.070 160 I CA 1.460 62.730 61.300 -0.050 0.000 1.327 160 I CB -0.898 37.067 38.000 -0.057 0.000 1.034 160 I HN 0.489 nan 8.210 nan 0.000 0.405 161 A N 1.217 124.010 122.820 -0.045 0.000 1.869 161 A HA -0.247 4.073 4.320 0.000 0.000 0.218 161 A C 2.311 179.968 177.584 0.122 0.000 1.203 161 A CA 1.945 54.041 52.037 0.099 0.000 0.638 161 A CB -1.116 17.976 19.000 0.153 0.000 0.831 161 A HN 0.434 nan 8.150 nan 0.000 0.450 162 L N -1.042 120.217 121.223 0.061 0.000 2.093 162 L HA -0.243 4.097 4.340 0.000 0.000 0.208 162 L C 2.950 179.831 176.870 0.019 0.000 1.085 162 L CA 1.450 56.306 54.840 0.027 0.000 0.755 162 L CB -0.605 41.434 42.059 -0.035 0.000 0.904 162 L HN 0.533 nan 8.230 nan 0.000 0.435 163 Q N -0.585 119.226 119.800 0.018 0.000 2.030 163 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 163 Q C 2.148 178.171 176.000 0.039 0.000 0.986 163 Q CA 2.226 58.047 55.803 0.030 0.000 0.843 163 Q CB -0.402 28.348 28.738 0.020 0.000 0.904 163 Q HN 0.481 nan 8.270 nan 0.000 0.420 164 T N 2.004 116.583 114.554 0.041 0.000 2.516 164 T HA -0.207 4.143 4.350 0.000 0.000 0.261 164 T C 1.986 176.716 174.700 0.051 0.000 1.130 164 T CA 1.611 63.737 62.100 0.043 0.000 1.193 164 T CB -0.638 68.260 68.868 0.049 0.000 0.864 164 T HN 0.179 nan 8.240 nan 0.000 0.410 165 L N 0.407 121.673 121.223 0.072 0.000 2.010 165 L HA -0.185 4.155 4.340 0.000 0.000 0.219 165 L C 2.663 179.563 176.870 0.050 0.000 1.077 165 L CA 1.549 56.432 54.840 0.072 0.000 0.773 165 L CB -0.852 41.269 42.059 0.102 0.000 0.892 165 L HN 0.247 nan 8.230 nan 0.000 0.436 166 L N -0.537 120.707 121.223 0.036 0.000 2.201 166 L HA -0.068 4.272 4.340 0.000 0.000 0.212 166 L C 1.655 178.568 176.870 0.073 0.000 1.105 166 L CA 0.944 55.814 54.840 0.050 0.000 0.775 166 L CB -0.684 41.403 42.059 0.047 0.000 0.913 166 L HN 0.618 nan 8.230 nan 0.000 0.440 167 G N -0.239 108.597 108.800 0.060 0.000 2.143 167 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 167 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 167 G C 0.220 175.156 174.900 0.060 0.000 0.991 167 G CA 0.385 45.517 45.100 0.053 0.000 0.689 167 G HN 0.323 nan 8.290 nan 0.000 0.522 168 T N -0.486 114.114 114.554 0.078 0.000 2.916 168 T HA 0.568 4.918 4.350 0.000 0.000 0.292 168 T C 0.692 175.441 174.700 0.082 0.000 1.064 168 T CA -0.584 61.566 62.100 0.085 0.000 1.011 168 T CB 1.369 70.312 68.868 0.127 0.000 1.152 168 T HN 0.038 nan 8.240 nan 0.000 0.510 169 N N 1.119 119.865 118.700 0.076 0.000 2.205 169 N HA 0.048 4.788 4.740 0.000 0.000 0.201 169 N C -0.260 175.325 175.510 0.125 0.000 1.128 169 N CA -0.007 53.087 53.050 0.073 0.000 0.867 169 N CB 0.262 38.776 38.487 0.044 0.000 0.996 169 N HN 0.357 nan 8.380 nan 0.000 0.503 170 N N 1.445 120.244 118.700 0.166 0.000 3.178 170 N HA 0.118 4.858 4.740 0.000 0.000 0.300 170 N C -0.752 175.088 175.510 0.550 0.000 1.242 170 N CA 0.224 53.457 53.050 0.304 0.000 1.192 170 N CB 0.623 39.186 38.487 0.126 0.000 1.463 170 N HN -0.094 nan 8.380 nan 0.000 0.539 171 V N -0.094 120.003 119.914 0.305 0.000 2.841 171 V HA 0.801 4.921 4.120 0.000 0.000 0.310 171 V C -0.373 175.452 176.094 -0.448 0.000 1.090 171 V CA -1.141 61.137 62.300 -0.038 0.000 0.930 171 V CB 1.983 33.809 31.823 0.003 0.000 1.014 171 V HN 0.348 nan 8.190 nan 0.000 0.425 172 A N 3.410 125.698 122.820 -0.886 0.000 2.414 172 A HA 0.962 5.282 4.320 0.000 0.000 0.306 172 A C -1.297 176.023 177.584 -0.440 0.000 1.054 172 A CA -0.627 50.828 52.037 -0.970 0.000 0.724 172 A CB 2.046 19.714 19.000 -2.221 0.000 1.267 172 A HN 0.762 nan 8.150 nan 0.000 0.418 173 V N 0.969 120.777 119.914 -0.178 0.000 2.709 173 V HA 0.769 4.889 4.120 0.000 0.000 0.308 173 V C -0.143 176.023 176.094 0.121 0.000 1.062 173 V CA -0.430 61.885 62.300 0.024 0.000 0.901 173 V CB 2.003 33.814 31.823 -0.021 0.000 1.003 173 V HN 0.978 nan 8.190 nan 0.000 0.425 174 S N 4.866 120.665 115.700 0.166 0.000 2.571 174 S HA 0.783 5.253 4.470 0.000 0.000 0.284 174 S C -1.200 173.433 174.600 0.055 0.000 1.128 174 S CA -0.446 57.826 58.200 0.121 0.000 0.970 174 S CB 0.972 64.249 63.200 0.128 0.000 1.039 174 S HN 0.557 nan 8.310 nan 0.000 0.485 175 I N 3.559 124.152 120.570 0.039 0.000 2.418 175 I HA 0.368 4.538 4.170 0.000 0.000 0.287 175 I C -0.729 175.399 176.117 0.018 0.000 1.008 175 I CA -0.631 60.684 61.300 0.025 0.000 1.104 175 I CB 1.969 39.987 38.000 0.030 0.000 1.264 175 I HN 0.570 nan 8.210 nan 0.000 0.438 176 D N 4.921 125.323 120.400 0.004 0.000 2.163 176 D HA 0.801 5.441 4.640 0.000 0.000 0.248 176 D C -0.785 175.518 176.300 0.005 0.000 1.035 176 D CA -0.039 53.961 54.000 -0.001 0.000 0.872 176 D CB 1.541 42.328 40.800 -0.021 0.000 1.183 176 D HN 0.701 nan 8.370 nan 0.000 0.445 177 A N 1.869 124.701 122.820 0.020 0.000 2.608 177 A HA 0.556 4.876 4.320 0.000 0.000 0.292 177 A C -1.759 175.850 177.584 0.042 0.000 1.066 177 A CA -0.679 51.366 52.037 0.013 0.000 0.676 177 A CB 1.337 20.337 19.000 -0.001 0.000 1.277 177 A HN 0.367 nan 8.150 nan 0.000 0.413 178 V N 2.510 122.414 119.914 -0.017 0.000 2.448 178 V HA 0.415 4.535 4.120 0.000 0.000 0.295 178 V C -0.600 175.439 176.094 -0.093 0.000 1.025 178 V CA -0.444 61.825 62.300 -0.052 0.000 0.859 178 V CB 1.478 33.194 31.823 -0.178 0.000 0.988 178 V HN 0.858 nan 8.190 nan 0.000 0.431 179 H N 5.068 124.045 119.070 -0.155 0.000 2.597 179 H HA 0.219 4.775 4.556 0.000 0.000 0.303 179 H C -0.154 175.086 175.328 -0.145 0.000 1.057 179 H CA -0.201 55.794 56.048 -0.088 0.000 1.261 179 H CB 1.190 30.922 29.762 -0.049 0.000 1.397 179 H HN 0.676 nan 8.280 nan 0.000 0.461 180 Y N 1.600 121.932 120.300 0.054 0.000 2.483 180 Y HA -0.208 4.342 4.550 0.000 0.000 0.291 180 Y C 2.392 178.296 175.900 0.006 0.000 1.143 180 Y CA 1.044 59.159 58.100 0.024 0.000 1.289 180 Y CB 0.332 38.795 38.460 0.006 0.000 0.983 180 Y HN 0.529 nan 8.280 nan 0.000 0.556 181 S N -2.057 113.712 115.700 0.115 0.000 2.701 181 S HA 0.066 4.536 4.470 0.000 0.000 0.220 181 S C 1.154 175.719 174.600 -0.059 0.000 0.954 181 S CA 0.507 58.687 58.200 -0.034 0.000 0.936 181 S CB -0.353 62.797 63.200 -0.082 0.000 0.777 181 S HN 0.166 nan 8.310 nan 0.000 0.518 182 V N 0.354 120.259 119.914 -0.015 0.000 3.103 182 V HA 0.218 4.338 4.120 0.000 0.000 0.229 182 V C 2.272 178.336 176.094 -0.051 0.000 1.304 182 V CA 0.575 62.850 62.300 -0.042 0.000 1.298 182 V CB -0.143 31.650 31.823 -0.050 0.000 1.093 182 V HN 0.369 nan 8.190 nan 0.000 0.489 183 K N 1.570 121.920 120.400 -0.083 0.000 1.984 183 K HA -0.005 4.315 4.320 0.000 0.000 0.209 183 K C 1.617 178.217 176.600 -0.001 0.000 1.046 183 K CA 1.751 57.979 56.287 -0.098 0.000 0.934 183 K CB -0.222 32.100 32.500 -0.296 0.000 0.717 183 K HN 0.397 nan 8.250 nan 0.000 0.438 184 A N 1.023 123.893 122.820 0.084 0.000 2.415 184 A HA 0.185 4.505 4.320 0.000 0.000 0.248 184 A C 0.109 177.726 177.584 0.054 0.000 1.299 184 A CA -0.353 51.752 52.037 0.112 0.000 0.899 184 A CB -0.035 19.095 19.000 0.216 0.000 0.997 184 A HN 0.296 nan 8.150 nan 0.000 0.506 185 R N -1.898 118.611 120.500 0.015 0.000 2.644 185 R HA 0.456 4.796 4.340 0.000 0.000 0.257 185 R C 0.535 176.813 176.300 -0.037 0.000 1.082 185 R CA 0.384 56.474 56.100 -0.017 0.000 0.927 185 R CB 0.543 30.814 30.300 -0.048 0.000 1.258 185 R HN 1.001 nan 8.270 nan 0.000 0.459 186 G N 3.414 112.200 108.800 -0.023 0.000 2.609 186 G HA2 -0.359 3.602 3.960 0.000 0.000 0.288 186 G HA3 -0.359 3.602 3.960 0.000 0.000 0.288 186 G C 0.789 175.684 174.900 -0.009 0.000 1.211 186 G CA 0.405 45.496 45.100 -0.014 0.000 0.963 186 G HN 0.553 nan 8.290 nan 0.000 0.541 187 I N 2.540 123.102 120.570 -0.014 0.000 2.493 187 I HA 0.043 4.213 4.170 0.000 0.000 0.254 187 I C 1.207 177.315 176.117 -0.014 0.000 1.160 187 I CA 1.221 62.513 61.300 -0.013 0.000 1.445 187 I CB -0.365 37.623 38.000 -0.020 0.000 1.086 187 I HN 0.509 nan 8.210 nan 0.000 0.433 188 R N 2.002 122.492 120.500 -0.016 0.000 2.728 188 R HA -0.186 4.154 4.340 0.000 0.000 0.283 188 R C -0.599 175.690 176.300 -0.018 0.000 0.956 188 R CA 0.233 56.326 56.100 -0.011 0.000 0.785 188 R CB -1.767 28.533 30.300 0.000 0.000 2.035 188 R HN 0.304 nan 8.270 nan 0.000 0.510 189 D N 0.962 121.342 120.400 -0.032 0.000 2.473 189 D HA 0.337 4.977 4.640 0.000 0.000 0.226 189 D C 1.027 177.299 176.300 -0.046 0.000 1.089 189 D CA 0.319 54.298 54.000 -0.036 0.000 0.883 189 D CB 1.143 41.917 40.800 -0.043 0.000 1.029 189 D HN 0.471 nan 8.370 nan 0.000 0.517 190 A N 2.619 125.420 122.820 -0.031 0.000 2.019 190 A HA -0.157 4.163 4.320 0.000 0.000 0.219 190 A C 1.871 179.431 177.584 -0.040 0.000 1.164 190 A CA 2.039 54.057 52.037 -0.031 0.000 0.644 190 A CB -0.191 18.804 19.000 -0.009 0.000 0.805 190 A HN 0.599 nan 8.150 nan 0.000 0.449 191 T N -2.746 111.786 114.554 -0.036 0.000 2.990 191 T HA 0.171 4.521 4.350 0.000 0.000 0.249 191 T C 1.149 175.825 174.700 -0.040 0.000 1.039 191 T CA 0.589 62.669 62.100 -0.033 0.000 1.036 191 T CB -0.723 68.133 68.868 -0.020 0.000 0.994 191 T HN 0.583 nan 8.240 nan 0.000 0.489 192 S N 1.539 117.211 115.700 -0.046 0.000 2.580 192 S HA 0.616 5.086 4.470 0.000 0.000 0.266 192 S C 0.009 174.579 174.600 -0.050 0.000 1.354 192 S CA -0.333 57.839 58.200 -0.046 0.000 1.008 192 S CB 0.567 63.738 63.200 -0.049 0.000 0.898 192 S HN 1.164 nan 8.310 nan 0.000 0.555 193 A N 0.803 123.601 122.820 -0.037 0.000 2.605 193 A HA 0.669 4.989 4.320 0.000 0.000 0.294 193 A C -0.546 177.030 177.584 -0.014 0.000 1.062 193 A CA -0.876 51.148 52.037 -0.021 0.000 0.682 193 A CB 1.293 20.280 19.000 -0.021 0.000 1.278 193 A HN 0.830 nan 8.150 nan 0.000 0.410 194 T N 1.951 116.513 114.554 0.014 0.000 2.807 194 T HA 0.672 5.022 4.350 0.000 0.000 0.279 194 T C -0.529 174.185 174.700 0.023 0.000 0.993 194 T CA -0.163 61.940 62.100 0.005 0.000 0.970 194 T CB 1.378 70.234 68.868 -0.019 0.000 0.950 194 T HN 0.652 nan 8.240 nan 0.000 0.441 195 T N 2.957 117.516 114.554 0.008 0.000 2.786 195 T HA 0.659 5.009 4.350 0.000 0.000 0.283 195 T C 0.033 174.743 174.700 0.018 0.000 0.992 195 T CA -0.881 61.226 62.100 0.011 0.000 0.954 195 T CB 1.153 70.019 68.868 -0.003 0.000 0.934 195 T HN 0.724 nan 8.240 nan 0.000 0.440 196 T N -0.165 114.406 114.554 0.029 0.000 2.876 196 T HA 0.822 5.172 4.350 0.000 0.000 0.289 196 T C -0.131 174.594 174.700 0.042 0.000 1.014 196 T CA -0.862 61.257 62.100 0.032 0.000 0.986 196 T CB 1.802 70.690 68.868 0.033 0.000 1.021 196 T HN 0.648 nan 8.240 nan 0.000 0.458 197 T N -0.964 113.618 114.554 0.048 0.000 2.907 197 T HA 0.788 5.138 4.350 0.000 0.000 0.290 197 T C -0.700 174.023 174.700 0.038 0.000 1.066 197 T CA -0.943 61.197 62.100 0.067 0.000 1.012 197 T CB 1.812 70.749 68.868 0.116 0.000 1.184 197 T HN 0.614 nan 8.240 nan 0.000 0.522 198 S N 1.117 116.828 115.700 0.018 0.000 2.737 198 S HA 0.456 4.926 4.470 0.000 0.000 0.269 198 S C -0.792 173.759 174.600 -0.082 0.000 1.150 198 S CA -0.770 57.416 58.200 -0.024 0.000 1.077 198 S CB 0.249 63.428 63.200 -0.036 0.000 1.075 198 S HN 0.650 nan 8.310 nan 0.000 0.476 199 L N 2.739 123.926 121.223 -0.061 0.000 2.295 199 L HA 0.832 5.172 4.340 0.000 0.000 0.285 199 L C 0.748 177.602 176.870 -0.027 0.000 1.035 199 L CA -0.560 54.224 54.840 -0.093 0.000 0.806 199 L CB 1.409 43.458 42.059 -0.017 0.000 1.214 199 L HN 0.699 nan 8.230 nan 0.000 0.426 200 G N 0.626 109.426 108.800 -0.000 0.000 2.630 200 G HA2 0.639 4.599 3.960 0.000 0.000 0.296 200 G HA3 0.639 4.599 3.960 0.000 0.000 0.296 200 G C 0.037 175.034 174.900 0.163 0.000 1.285 200 G CA -0.142 44.995 45.100 0.062 0.000 0.958 200 G HN 0.898 nan 8.290 nan 0.000 0.479 201 G N -0.650 108.205 108.800 0.092 0.000 2.582 201 G HA2 -0.278 3.682 3.960 0.000 0.000 0.300 201 G HA3 -0.278 3.682 3.960 0.000 0.000 0.300 201 G C 1.371 176.271 174.900 0.001 0.000 1.300 201 G CA 0.517 45.650 45.100 0.056 0.000 0.959 201 G HN 1.196 nan 8.290 nan 0.000 0.548 202 L N -0.663 120.492 121.223 -0.114 0.000 2.137 202 L HA -0.131 4.209 4.340 0.000 0.000 0.213 202 L C 2.906 179.651 176.870 -0.208 0.000 1.085 202 L CA 2.004 56.720 54.840 -0.207 0.000 0.760 202 L CB -0.575 41.282 42.059 -0.336 0.000 0.893 202 L HN 0.445 nan 8.230 nan 0.000 0.434 203 F N 0.233 120.134 119.950 -0.082 0.000 2.250 203 F HA -0.236 4.291 4.527 0.000 0.000 0.301 203 F C 2.600 178.347 175.800 -0.088 0.000 1.077 203 F CA 1.625 59.555 58.000 -0.116 0.000 1.348 203 F CB -0.366 38.491 39.000 -0.238 0.000 1.040 203 F HN 0.041 nan 8.300 nan 0.000 0.509 204 K N -0.157 120.296 120.400 0.089 0.000 2.244 204 K HA -0.032 4.288 4.320 0.000 0.000 0.200 204 K C 2.141 178.742 176.600 0.002 0.000 1.052 204 K CA 1.003 57.314 56.287 0.041 0.000 0.980 204 K CB 0.044 32.564 32.500 0.033 0.000 0.838 204 K HN 0.207 nan 8.250 nan 0.000 0.481 205 S N -0.565 115.125 115.700 -0.017 0.000 2.439 205 S HA 0.023 4.493 4.470 0.000 0.000 0.224 205 S C 1.046 175.615 174.600 -0.052 0.000 1.029 205 S CA -0.053 58.127 58.200 -0.032 0.000 0.946 205 S CB 0.200 63.381 63.200 -0.032 0.000 0.797 205 S HN 0.095 nan 8.310 nan 0.000 0.504 206 S N 1.646 117.303 115.700 -0.071 0.000 2.409 206 S HA 0.290 4.760 4.470 0.000 0.000 0.308 206 S C 0.922 175.465 174.600 -0.094 0.000 1.080 206 S CA -0.609 57.540 58.200 -0.085 0.000 1.081 206 S CB 0.983 64.117 63.200 -0.110 0.000 1.009 206 S HN 0.402 nan 8.310 nan 0.000 0.502 207 Q N 5.009 124.743 119.800 -0.111 0.000 2.118 207 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 207 Q C 1.734 177.631 176.000 -0.172 0.000 0.998 207 Q CA 2.806 58.492 55.803 -0.195 0.000 0.872 207 Q CB -0.490 28.154 28.738 -0.157 0.000 0.925 207 Q HN 0.863 nan 8.270 nan 0.000 0.414 208 N N -1.417 117.237 118.700 -0.077 0.000 2.025 208 N HA -0.148 4.592 4.740 0.000 0.000 0.194 208 N C 1.476 176.991 175.510 0.010 0.000 1.044 208 N CA 2.501 55.540 53.050 -0.018 0.000 0.851 208 N CB -0.758 37.717 38.487 -0.020 0.000 1.036 208 N HN 0.335 nan 8.380 nan 0.000 0.422 209 T N 0.590 115.121 114.554 -0.038 0.000 2.622 209 T HA -0.166 4.184 4.350 0.000 0.000 0.266 209 T C 1.828 176.594 174.700 0.110 0.000 1.047 209 T CA 1.337 63.411 62.100 -0.043 0.000 1.159 209 T CB -0.418 68.301 68.868 -0.248 0.000 0.863 209 T HN 0.313 nan 8.240 nan 0.000 0.422 210 R N 0.251 120.798 120.500 0.079 0.000 2.134 210 R HA -0.227 4.113 4.340 0.000 0.000 0.248 210 R C 2.188 178.684 176.300 0.326 0.000 1.143 210 R CA 2.182 58.392 56.100 0.182 0.000 0.957 210 R CB -0.458 29.852 30.300 0.017 0.000 0.867 210 R HN 0.652 nan 8.270 nan 0.000 0.441 211 H N -0.935 118.233 119.070 0.163 0.000 2.436 211 H HA 0.005 4.561 4.556 0.000 0.000 0.294 211 H C 1.939 177.359 175.328 0.152 0.000 1.048 211 H CA 0.768 56.900 56.048 0.140 0.000 1.353 211 H CB 0.218 30.030 29.762 0.083 0.000 1.414 211 H HN 0.421 nan 8.280 nan 0.000 0.536 212 E N 0.328 120.699 120.200 0.286 0.000 2.160 212 E HA -0.193 4.157 4.350 0.000 0.000 0.195 212 E C 1.497 178.260 176.600 0.272 0.000 0.991 212 E CA 0.916 57.449 56.400 0.222 0.000 0.810 212 E CB 0.021 29.829 29.700 0.180 0.000 0.742 212 E HN 0.368 nan 8.360 nan 0.000 0.466 213 F N 0.953 121.024 119.950 0.202 0.000 2.059 213 F HA -0.063 4.464 4.527 0.000 0.000 0.289 213 F C 1.949 177.821 175.800 0.120 0.000 1.128 213 F CA 1.003 59.118 58.000 0.190 0.000 1.181 213 F CB -0.440 38.715 39.000 0.258 0.000 1.012 213 F HN -0.146 nan 8.300 nan 0.000 0.473 214 L N 0.580 121.893 121.223 0.151 0.000 2.137 214 L HA -0.291 4.049 4.340 0.000 0.000 0.213 214 L C 2.714 179.517 176.870 -0.113 0.000 1.085 214 L CA 1.746 56.566 54.840 -0.034 0.000 0.760 214 L CB -0.804 41.355 42.059 0.165 0.000 0.893 214 L HN 0.261 nan 8.230 nan 0.000 0.434 215 R N 0.455 120.934 120.500 -0.035 0.000 2.075 215 R HA -0.106 4.234 4.340 0.000 0.000 0.232 215 R C 2.046 178.310 176.300 -0.060 0.000 1.126 215 R CA 1.268 57.341 56.100 -0.045 0.000 0.963 215 R CB -0.136 30.170 30.300 0.010 0.000 0.858 215 R HN 0.331 nan 8.270 nan 0.000 0.435 216 A N 0.735 123.527 122.820 -0.047 0.000 2.252 216 A HA 0.161 4.481 4.320 0.000 0.000 0.207 216 A C 0.383 177.912 177.584 -0.092 0.000 1.194 216 A CA 0.015 52.085 52.037 0.056 0.000 0.809 216 A CB 0.126 19.158 19.000 0.053 0.000 0.814 216 A HN 0.091 nan 8.150 nan 0.000 0.482 217 V N 0.441 120.166 119.914 -0.314 0.000 2.644 217 V HA 0.496 4.616 4.120 0.000 0.000 0.295 217 V C 0.600 176.432 176.094 -0.436 0.000 1.053 217 V CA -0.876 61.199 62.300 -0.375 0.000 0.987 217 V CB 1.082 32.651 31.823 -0.424 0.000 1.006 217 V HN 0.595 nan 8.190 nan 0.000 0.472 218 R N 3.255 123.548 120.500 -0.345 0.000 2.388 218 R HA -0.118 4.222 4.340 0.000 0.000 0.344 218 R C -1.202 174.832 176.300 -0.443 0.000 1.043 218 R CA 0.329 56.252 56.100 -0.294 0.000 0.776 218 R CB -1.466 28.701 30.300 -0.222 0.000 2.324 218 R HN 0.987 nan 8.270 nan 0.000 0.479 219 H N 1.633 120.692 119.070 -0.018 0.000 2.907 219 H HA 0.508 5.064 4.556 0.000 0.000 0.361 219 H C -0.564 174.797 175.328 0.054 0.000 1.194 219 H CA -0.539 55.519 56.048 0.018 0.000 1.152 219 H CB 1.802 31.567 29.762 0.004 0.000 1.867 219 H HN 0.431 nan 8.280 nan 0.000 0.561 220 H N 1.804 120.954 119.070 0.134 0.000 2.744 220 H HA 0.217 4.773 4.556 0.000 0.000 0.339 220 H C -0.291 175.063 175.328 0.044 0.000 1.004 220 H CA -0.436 55.650 56.048 0.063 0.000 1.257 220 H CB 0.484 30.270 29.762 0.040 0.000 1.552 220 H HN 0.781 nan 8.280 nan 0.000 0.522 221 N N 0.000 118.855 118.700 0.259 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.159 53.050 0.182 0.000 0.885 221 N CB 0.000 38.633 38.487 0.244 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667