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 2f0r_1_A DATA FIRST_RESID 3 DATA SEQUENCE VSESQLKKMV SKYKYRDLTV RETVNVITLY KDLKPVLDSY VFNDGSSREL DATA SEQUENCE MNLTGTIPVP YRGNTYNIPI CLWLLDTYPY NPPICFVKPT SSMTIKTGKH DATA SEQUENCE VDANGKIYLP YLHEWKHPQS DLLGLIQVMI VVFGDEPPVF SRP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.083 176.094 -0.018 0.000 1.182 3 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 3 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 4 S N 1.205 116.896 115.700 -0.015 0.000 2.549 4 S HA 0.263 4.755 4.470 0.036 0.000 0.286 4 S C 0.955 175.546 174.600 -0.014 0.000 1.314 4 S CA 0.753 58.946 58.200 -0.012 0.000 1.062 4 S CB 1.169 64.364 63.200 -0.009 0.000 0.865 4 S HN 0.613 nan 8.310 nan 0.000 0.498 5 E N 1.988 122.182 120.200 -0.010 0.000 2.197 5 E HA -0.273 4.099 4.350 0.036 0.000 0.205 5 E C 1.947 178.541 176.600 -0.010 0.000 1.029 5 E CA 1.719 58.114 56.400 -0.008 0.000 0.828 5 E CB -0.289 29.411 29.700 -0.001 0.000 0.737 5 E HN 0.801 nan 8.360 nan 0.000 0.464 6 S N -0.420 115.276 115.700 -0.007 0.000 2.357 6 S HA -0.157 4.335 4.470 0.036 0.000 0.221 6 S C 1.902 176.496 174.600 -0.009 0.000 1.031 6 S CA 1.254 59.451 58.200 -0.005 0.000 0.982 6 S CB -0.035 63.163 63.200 -0.002 0.000 0.853 6 S HN 0.286 nan 8.310 nan 0.000 0.458 7 Q N 0.180 119.973 119.800 -0.013 0.000 2.167 7 Q HA 0.037 4.399 4.340 0.036 0.000 0.202 7 Q C 2.212 178.195 176.000 -0.029 0.000 0.970 7 Q CA 1.157 56.949 55.803 -0.017 0.000 0.855 7 Q CB -0.178 28.550 28.738 -0.016 0.000 0.911 7 Q HN 0.507 nan 8.270 nan 0.000 0.438 8 L N 0.377 121.579 121.223 -0.035 0.000 2.017 8 L HA -0.211 4.151 4.340 0.036 0.000 0.208 8 L C 2.408 179.240 176.870 -0.065 0.000 1.073 8 L CA 1.166 55.972 54.840 -0.057 0.000 0.745 8 L CB -0.296 41.730 42.059 -0.055 0.000 0.894 8 L HN 0.121 nan 8.230 nan 0.000 0.432 9 K N 0.503 120.880 120.400 -0.039 0.000 2.147 9 K HA -0.181 4.161 4.320 0.036 0.000 0.205 9 K C 1.995 178.583 176.600 -0.021 0.000 1.049 9 K CA 1.436 57.706 56.287 -0.028 0.000 0.936 9 K CB 0.047 32.543 32.500 -0.006 0.000 0.722 9 K HN 0.125 nan 8.250 nan 0.000 0.446 10 K N -0.344 120.046 120.400 -0.017 0.000 2.031 10 K HA -0.015 4.327 4.320 0.036 0.000 0.205 10 K C 2.174 178.770 176.600 -0.007 0.000 1.049 10 K CA 1.516 57.800 56.287 -0.005 0.000 0.939 10 K CB -0.140 32.359 32.500 -0.000 0.000 0.717 10 K HN 0.166 nan 8.250 nan 0.000 0.438 11 M N 0.998 120.582 119.600 -0.027 0.000 2.108 11 M HA -0.175 4.327 4.480 0.036 0.000 0.257 11 M C 1.852 178.120 176.300 -0.053 0.000 1.071 11 M CA 1.658 56.937 55.300 -0.035 0.000 1.093 11 M CB -0.322 32.238 32.600 -0.067 0.000 1.345 11 M HN 0.048 nan 8.290 nan 0.000 0.403 12 V N -2.005 117.827 119.914 -0.137 0.000 3.415 12 V HA 0.094 4.235 4.120 0.036 0.000 0.325 12 V C 1.690 177.807 176.094 0.039 0.000 1.313 12 V CA 0.628 62.774 62.300 -0.257 0.000 1.228 12 V CB -1.278 30.207 31.823 -0.564 0.000 1.131 12 V HN 0.459 nan 8.190 nan 0.000 0.433 13 S N 0.419 116.160 115.700 0.069 0.000 2.465 13 S HA -0.093 4.399 4.470 0.036 0.000 0.241 13 S C 1.497 176.166 174.600 0.116 0.000 1.000 13 S CA 0.904 59.151 58.200 0.080 0.000 0.964 13 S CB -0.361 62.870 63.200 0.052 0.000 0.763 13 S HN 0.645 nan 8.310 nan 0.000 0.512 14 K N 0.083 120.596 120.400 0.189 0.000 2.373 14 K HA 0.272 4.614 4.320 0.036 0.000 0.202 14 K C -0.740 175.952 176.600 0.153 0.000 1.025 14 K CA -0.266 56.106 56.287 0.142 0.000 1.115 14 K CB -0.099 32.465 32.500 0.107 0.000 0.858 14 K HN 0.417 nan 8.250 nan 0.000 0.525 15 Y N 2.115 122.418 120.300 0.006 0.000 2.397 15 Y HA -0.012 4.558 4.550 0.033 0.000 0.335 15 Y C 1.740 177.590 175.900 -0.084 0.000 1.213 15 Y CA 0.205 58.303 58.100 -0.002 0.000 1.391 15 Y CB 0.743 39.234 38.460 0.052 0.000 1.293 15 Y HN -0.119 nan 8.280 nan 0.000 0.557 16 K N 1.635 121.948 120.400 -0.144 0.000 2.057 16 K HA -0.113 4.228 4.320 0.036 0.000 0.206 16 K C -0.613 175.648 176.600 -0.564 0.000 1.050 16 K CA 1.389 57.389 56.287 -0.478 0.000 0.935 16 K CB -0.047 31.940 32.500 -0.855 0.000 0.715 16 K HN 0.492 nan 8.250 nan 0.000 0.439 17 Y N 0.509 120.933 120.300 0.206 0.000 2.915 17 Y HA 0.302 4.874 4.550 0.036 0.000 0.350 17 Y C 0.685 176.705 175.900 0.200 0.000 1.061 17 Y CA -0.813 57.403 58.100 0.193 0.000 1.179 17 Y CB 0.580 39.175 38.460 0.226 0.000 1.180 17 Y HN -0.111 nan 8.280 nan 0.000 0.605 18 R N 0.032 120.665 120.500 0.221 0.000 2.057 18 R HA -0.096 4.265 4.340 0.036 0.000 0.229 18 R C 0.961 177.338 176.300 0.128 0.000 1.136 18 R CA 1.591 57.788 56.100 0.161 0.000 0.952 18 R CB 0.048 30.410 30.300 0.104 0.000 0.848 18 R HN 0.425 nan 8.270 nan 0.000 0.430 19 D N 0.875 121.350 120.400 0.125 0.000 2.182 19 D HA -0.139 4.523 4.640 0.036 0.000 0.201 19 D C 1.902 178.275 176.300 0.121 0.000 0.986 19 D CA 1.031 55.093 54.000 0.102 0.000 0.847 19 D CB -0.073 40.784 40.800 0.094 0.000 0.942 19 D HN 0.181 nan 8.370 nan 0.000 0.467 20 L N 0.294 121.612 121.223 0.160 0.000 2.109 20 L HA -0.109 4.252 4.340 0.036 0.000 0.207 20 L C 2.376 179.371 176.870 0.209 0.000 1.086 20 L CA 1.061 55.992 54.840 0.153 0.000 0.760 20 L CB -0.513 41.596 42.059 0.084 0.000 0.910 20 L HN 0.023 nan 8.230 nan 0.000 0.437 21 T N -0.612 114.092 114.554 0.250 0.000 2.777 21 T HA -0.132 4.240 4.350 0.036 0.000 0.266 21 T C 1.994 176.737 174.700 0.070 0.000 1.040 21 T CA 1.128 63.376 62.100 0.247 0.000 1.141 21 T CB -0.111 68.887 68.868 0.217 0.000 0.868 21 T HN 0.037 nan 8.240 nan 0.000 0.444 22 V N 1.206 121.145 119.914 0.042 0.000 2.323 22 V HA -0.119 4.022 4.120 0.036 0.000 0.244 22 V C 2.617 178.726 176.094 0.025 0.000 1.041 22 V CA 1.621 63.922 62.300 0.000 0.000 1.025 22 V CB -0.576 31.248 31.823 0.002 0.000 0.656 22 V HN 0.320 nan 8.190 nan 0.000 0.451 23 R N 0.194 120.728 120.500 0.057 0.000 2.136 23 R HA -0.255 4.107 4.340 0.036 0.000 0.242 23 R C 2.328 178.669 176.300 0.068 0.000 1.131 23 R CA 2.499 58.636 56.100 0.062 0.000 0.937 23 R CB -0.307 30.042 30.300 0.081 0.000 0.863 23 R HN 0.621 nan 8.270 nan 0.000 0.435 24 E N -1.059 119.203 120.200 0.103 0.000 2.072 24 E HA -0.144 4.228 4.350 0.036 0.000 0.191 24 E C 2.011 178.642 176.600 0.051 0.000 0.985 24 E CA 1.701 58.168 56.400 0.111 0.000 0.801 24 E CB -0.064 29.760 29.700 0.207 0.000 0.750 24 E HN 0.438 nan 8.360 nan 0.000 0.452 25 T N 1.249 115.805 114.554 0.003 0.000 2.652 25 T HA -0.152 4.220 4.350 0.036 0.000 0.267 25 T C 2.157 176.851 174.700 -0.010 0.000 1.039 25 T CA 1.306 63.383 62.100 -0.038 0.000 1.153 25 T CB -0.324 68.493 68.868 -0.085 0.000 0.863 25 T HN -0.021 nan 8.240 nan 0.000 0.428 26 V N 2.502 122.415 119.914 -0.001 0.000 2.324 26 V HA -0.230 3.912 4.120 0.036 0.000 0.250 26 V C 2.429 178.531 176.094 0.014 0.000 1.060 26 V CA 1.692 63.994 62.300 0.003 0.000 1.042 26 V CB -0.666 31.160 31.823 0.005 0.000 0.650 26 V HN 0.448 nan 8.190 nan 0.000 0.450 27 N N 0.000 118.717 118.700 0.028 0.000 2.106 27 N HA -0.097 4.665 4.740 0.036 0.000 0.188 27 N C 1.799 177.342 175.510 0.056 0.000 1.029 27 N CA 1.322 54.393 53.050 0.035 0.000 0.848 27 N CB -0.585 37.931 38.487 0.048 0.000 1.007 27 N HN 0.349 nan 8.380 nan 0.000 0.423 28 V N 2.822 122.789 119.914 0.089 0.000 2.287 28 V HA -0.206 3.936 4.120 0.036 0.000 0.248 28 V C 2.225 178.420 176.094 0.168 0.000 1.053 28 V CA 1.599 64.000 62.300 0.169 0.000 1.027 28 V CB -0.656 31.227 31.823 0.099 0.000 0.646 28 V HN 0.418 nan 8.190 nan 0.000 0.447 29 I N -2.087 118.526 120.570 0.072 0.000 2.761 29 I HA -0.082 4.110 4.170 0.036 0.000 0.261 29 I C 2.119 178.251 176.117 0.025 0.000 1.198 29 I CA 1.505 62.836 61.300 0.052 0.000 1.482 29 I CB -0.704 37.302 38.000 0.011 0.000 1.100 29 I HN 0.212 nan 8.210 nan 0.000 0.445 30 T N 1.844 116.401 114.554 0.005 0.000 2.809 30 T HA -0.031 4.340 4.350 0.036 0.000 0.260 30 T C 1.835 176.489 174.700 -0.076 0.000 1.039 30 T CA 1.365 63.449 62.100 -0.026 0.000 1.141 30 T CB -0.243 68.611 68.868 -0.024 0.000 0.869 30 T HN 0.254 nan 8.240 nan 0.000 0.437 31 L N -0.021 121.132 121.223 -0.115 0.000 2.093 31 L HA 0.099 4.461 4.340 0.036 0.000 0.208 31 L C -0.253 176.277 176.870 -0.566 0.000 1.085 31 L CA 1.441 56.072 54.840 -0.349 0.000 0.755 31 L CB -0.338 41.474 42.059 -0.411 0.000 0.904 31 L HN 0.274 nan 8.230 nan 0.000 0.435 32 Y N 0.072 120.367 120.300 -0.010 0.000 2.712 32 Y HA 0.300 4.870 4.550 0.034 0.000 0.328 32 Y C 1.073 176.966 175.900 -0.011 0.000 0.995 32 Y CA -0.910 57.185 58.100 -0.008 0.000 1.283 32 Y CB 0.542 38.997 38.460 -0.007 0.000 1.092 32 Y HN -0.133 nan 8.280 nan 0.000 0.519 33 K N 0.726 121.168 120.400 0.070 0.000 2.504 33 K HA -0.041 4.301 4.320 0.036 0.000 0.195 33 K C -0.081 176.549 176.600 0.049 0.000 1.036 33 K CA 0.745 57.055 56.287 0.038 0.000 0.984 33 K CB 0.277 32.781 32.500 0.008 0.000 0.788 33 K HN 0.693 nan 8.250 nan 0.000 0.488 34 D N 0.497 120.945 120.400 0.080 0.000 2.395 34 D HA 0.108 4.770 4.640 0.036 0.000 0.213 34 D C 0.200 176.524 176.300 0.041 0.000 1.110 34 D CA 0.041 54.074 54.000 0.055 0.000 0.835 34 D CB 0.631 41.466 40.800 0.059 0.000 0.965 34 D HN 0.079 nan 8.370 nan 0.000 0.505 35 L N 1.201 122.455 121.223 0.052 0.000 2.295 35 L HA 0.381 4.743 4.340 0.036 0.000 0.285 35 L C 0.330 177.196 176.870 -0.007 0.000 1.035 35 L CA -0.322 54.525 54.840 0.011 0.000 0.806 35 L CB 1.455 43.521 42.059 0.012 0.000 1.214 35 L HN -0.411 nan 8.230 nan 0.000 0.426 36 K N 3.925 124.300 120.400 -0.040 0.000 2.422 36 K HA 0.493 4.835 4.320 0.036 0.000 0.251 36 K C -2.702 173.847 176.600 -0.085 0.000 0.933 36 K CA -1.756 54.501 56.287 -0.050 0.000 0.798 36 K CB 2.784 35.258 32.500 -0.042 0.000 1.238 36 K HN 0.229 nan 8.250 nan 0.000 0.428 37 P HA 0.184 nan 4.420 nan 0.000 0.292 37 P C -0.670 176.569 177.300 -0.102 0.000 1.326 37 P CA -0.422 62.614 63.100 -0.108 0.000 0.787 37 P CB 0.900 32.543 31.700 -0.095 0.000 0.903 38 V N 4.102 123.936 119.914 -0.133 0.000 2.914 38 V HA 0.453 4.595 4.120 0.036 0.000 0.314 38 V C -0.091 175.946 176.094 -0.095 0.000 1.084 38 V CA -1.096 61.141 62.300 -0.104 0.000 0.963 38 V CB 2.207 33.962 31.823 -0.113 0.000 1.025 38 V HN 0.331 nan 8.190 nan 0.000 0.432 39 L N 2.800 124.005 121.223 -0.030 0.000 2.296 39 L HA 0.847 5.209 4.340 0.036 0.000 0.286 39 L C -0.787 176.130 176.870 0.078 0.000 1.023 39 L CA 0.686 55.547 54.840 0.036 0.000 0.812 39 L CB 1.117 43.203 42.059 0.046 0.000 1.223 39 L HN 0.849 nan 8.230 nan 0.000 0.421 40 D N 1.569 122.076 120.400 0.180 0.000 2.599 40 D HA 0.266 4.928 4.640 0.036 0.000 0.252 40 D C -1.468 175.052 176.300 0.367 0.000 1.232 40 D CA -0.358 53.793 54.000 0.252 0.000 0.819 40 D CB 2.567 43.532 40.800 0.276 0.000 1.401 40 D HN 0.354 nan 8.370 nan 0.000 0.429 41 S N 1.189 117.032 115.700 0.240 0.000 2.489 41 S HA 0.303 4.795 4.470 0.036 0.000 0.277 41 S C -0.955 173.625 174.600 -0.032 0.000 1.230 41 S CA -0.365 57.908 58.200 0.122 0.000 1.053 41 S CB -0.114 63.112 63.200 0.044 0.000 0.955 41 S HN 0.320 nan 8.310 nan 0.000 0.488 42 Y N 5.126 125.211 120.300 -0.359 0.000 2.331 42 Y HA 0.538 5.111 4.550 0.038 0.000 0.338 42 Y C -0.689 174.801 175.900 -0.682 0.000 0.992 42 Y CA -0.751 56.824 58.100 -0.875 0.000 1.121 42 Y CB 0.946 38.606 38.460 -1.334 0.000 1.184 42 Y HN 0.353 nan 8.280 nan 0.000 0.469 43 V N 8.368 127.643 119.914 -1.065 0.000 2.333 43 V HA 0.217 4.359 4.120 0.036 0.000 0.274 43 V C -0.157 175.554 176.094 -0.638 0.000 1.028 43 V CA -0.583 61.353 62.300 -0.606 0.000 0.851 43 V CB -0.382 31.190 31.823 -0.418 0.000 1.000 43 V HN 0.625 nan 8.190 nan 0.000 0.456 44 F N 2.529 122.437 119.950 -0.070 0.000 2.390 44 F HA 0.252 4.800 4.527 0.035 0.000 0.307 44 F C 1.886 177.677 175.800 -0.016 0.000 1.227 44 F CA -0.032 58.002 58.000 0.057 0.000 1.179 44 F CB 0.394 39.450 39.000 0.093 0.000 1.280 44 F HN 0.422 nan 8.300 nan 0.000 0.548 45 N N 0.443 119.295 118.700 0.254 0.000 2.244 45 N HA -0.191 4.571 4.740 0.036 0.000 0.183 45 N C 1.306 176.876 175.510 0.099 0.000 1.016 45 N CA 1.413 54.538 53.050 0.126 0.000 0.866 45 N CB -0.340 38.217 38.487 0.116 0.000 0.980 45 N HN 0.703 nan 8.380 nan 0.000 0.430 46 D N -0.183 120.288 120.400 0.118 0.000 2.315 46 D HA -0.123 4.538 4.640 0.036 0.000 0.211 46 D C 1.297 177.630 176.300 0.055 0.000 0.977 46 D CA 1.591 55.625 54.000 0.057 0.000 0.894 46 D CB -0.142 40.662 40.800 0.007 0.000 0.910 46 D HN 0.386 nan 8.370 nan 0.000 0.490 47 G N -0.992 107.855 108.800 0.078 0.000 2.279 47 G HA2 -0.262 3.720 3.960 0.036 0.000 0.223 47 G HA3 -0.262 3.720 3.960 0.036 0.000 0.223 47 G C 0.466 175.399 174.900 0.055 0.000 1.015 47 G CA 0.294 45.420 45.100 0.044 0.000 0.621 47 G HN 0.507 nan 8.290 nan 0.000 0.506 48 S N 0.167 115.925 115.700 0.096 0.000 2.614 48 S HA 0.702 5.194 4.470 0.036 0.000 0.265 48 S C 0.650 175.357 174.600 0.178 0.000 1.303 48 S CA 0.724 58.989 58.200 0.109 0.000 1.000 48 S CB 1.146 64.399 63.200 0.087 0.000 0.935 48 S HN 0.633 nan 8.310 nan 0.000 0.551 49 S N 1.245 117.023 115.700 0.130 0.000 2.718 49 S HA 0.697 5.189 4.470 0.036 0.000 0.300 49 S C -0.742 173.969 174.600 0.185 0.000 1.117 49 S CA -0.790 57.477 58.200 0.112 0.000 1.002 49 S CB 0.960 64.180 63.200 0.033 0.000 1.092 49 S HN 0.646 nan 8.310 nan 0.000 0.542 50 R N 1.161 121.762 120.500 0.169 0.000 2.561 50 R HA 0.230 4.592 4.340 0.036 0.000 0.266 50 R C -1.698 174.701 176.300 0.166 0.000 1.091 50 R CA -0.686 55.535 56.100 0.201 0.000 0.927 50 R CB 1.926 32.443 30.300 0.362 0.000 1.240 50 R HN 0.557 nan 8.270 nan 0.000 0.449 51 E N 2.963 123.260 120.200 0.161 0.000 2.217 51 E HA 0.277 4.648 4.350 0.036 0.000 0.279 51 E C -0.937 175.817 176.600 0.257 0.000 1.068 51 E CA 0.185 56.700 56.400 0.193 0.000 0.882 51 E CB 0.489 30.279 29.700 0.150 0.000 1.039 51 E HN 0.302 nan 8.360 nan 0.000 0.418 52 L N 3.500 124.939 121.223 0.359 0.000 2.350 52 L HA 0.471 4.833 4.340 0.036 0.000 0.260 52 L C -0.136 176.969 176.870 0.392 0.000 1.015 52 L CA -1.127 53.978 54.840 0.441 0.000 0.821 52 L CB 1.811 44.150 42.059 0.467 0.000 1.370 52 L HN 0.484 nan 8.230 nan 0.000 0.416 53 M N 2.614 122.407 119.600 0.321 0.000 2.200 53 M HA 0.186 4.687 4.480 0.036 0.000 0.355 53 M C -0.761 175.501 176.300 -0.063 0.000 1.283 53 M CA 0.097 55.434 55.300 0.062 0.000 1.124 53 M CB 0.519 33.064 32.600 -0.092 0.000 1.625 53 M HN 0.517 nan 8.290 nan 0.000 0.463 54 N N 5.164 123.673 118.700 -0.318 0.000 2.372 54 N HA 0.430 5.191 4.740 0.036 0.000 0.285 54 N C -1.846 173.433 175.510 -0.386 0.000 1.008 54 N CA -0.509 52.169 53.050 -0.622 0.000 0.880 54 N CB 1.136 38.866 38.487 -1.261 0.000 1.239 54 N HN 0.694 nan 8.380 nan 0.000 0.484 55 L N 2.321 123.353 121.223 -0.317 0.000 2.261 55 L HA 0.453 4.814 4.340 0.036 0.000 0.289 55 L C 0.360 177.107 176.870 -0.205 0.000 1.059 55 L CA -0.419 54.292 54.840 -0.214 0.000 0.816 55 L CB 1.111 43.076 42.059 -0.158 0.000 1.191 55 L HN 0.472 nan 8.230 nan 0.000 0.431 56 T N 1.814 116.267 114.554 -0.168 0.000 2.909 56 T HA 0.834 5.206 4.350 0.036 0.000 0.299 56 T C -0.044 174.610 174.700 -0.076 0.000 1.073 56 T CA 0.406 62.423 62.100 -0.138 0.000 0.999 56 T CB 1.943 70.698 68.868 -0.187 0.000 1.098 56 T HN 0.945 nan 8.240 nan 0.000 0.477 57 G N 2.128 110.901 108.800 -0.045 0.000 2.286 57 G HA2 0.341 4.323 3.960 0.036 0.000 0.118 57 G HA3 0.341 4.323 3.960 0.036 0.000 0.118 57 G C -0.464 174.437 174.900 0.002 0.000 1.267 57 G CA 0.266 45.356 45.100 -0.017 0.000 1.171 57 G HN 1.440 nan 8.290 nan 0.000 0.465 58 T N -1.196 113.369 114.554 0.019 0.000 2.906 58 T HA 0.749 5.121 4.350 0.036 0.000 0.295 58 T C -0.209 174.518 174.700 0.046 0.000 1.075 58 T CA -0.089 62.033 62.100 0.037 0.000 1.005 58 T CB 1.845 70.744 68.868 0.053 0.000 1.136 58 T HN 1.680 nan 8.240 nan 0.000 0.498 59 I N -0.840 119.760 120.570 0.051 0.000 2.603 59 I HA 0.731 4.923 4.170 0.036 0.000 0.300 59 I C -2.921 173.268 176.117 0.120 0.000 1.017 59 I CA -3.241 58.093 61.300 0.057 0.000 1.098 59 I CB 2.636 40.595 38.000 -0.067 0.000 1.279 59 I HN 0.364 nan 8.210 nan 0.000 0.437 60 P HA 0.262 nan 4.420 nan 0.000 0.287 60 P C -0.875 176.520 177.300 0.157 0.000 1.294 60 P CA -0.238 62.949 63.100 0.146 0.000 0.776 60 P CB 1.737 33.519 31.700 0.136 0.000 0.889 61 V N 6.545 126.569 119.914 0.184 0.000 2.483 61 V HA 0.346 4.487 4.120 0.036 0.000 0.297 61 V C -2.397 173.848 176.094 0.252 0.000 1.027 61 V CA -2.196 60.236 62.300 0.220 0.000 0.855 61 V CB 2.202 34.189 31.823 0.273 0.000 0.995 61 V HN 0.434 nan 8.190 nan 0.000 0.424 62 P HA 0.373 nan 4.420 nan 0.000 0.287 62 P C -1.526 175.968 177.300 0.323 0.000 1.281 62 P CA -0.206 63.011 63.100 0.196 0.000 0.781 62 P CB 0.324 32.096 31.700 0.121 0.000 0.903 63 Y N 3.401 123.843 120.300 0.237 0.000 2.361 63 Y HA 0.317 4.888 4.550 0.036 0.000 0.328 63 Y C 0.202 176.235 175.900 0.221 0.000 1.044 63 Y CA -0.854 57.391 58.100 0.243 0.000 1.085 63 Y CB 1.455 40.084 38.460 0.283 0.000 1.194 63 Y HN 0.253 nan 8.280 nan 0.000 0.438 64 R N 4.383 124.625 120.500 -0.430 0.000 3.301 64 R HA -0.222 4.140 4.340 0.036 0.000 0.249 64 R C 0.957 177.185 176.300 -0.120 0.000 0.964 64 R CA 1.272 57.158 56.100 -0.357 0.000 0.653 64 R CB -2.151 27.818 30.300 -0.552 0.000 1.043 64 R HN 1.733 nan 8.270 nan 0.000 0.454 65 G N -1.243 107.527 108.800 -0.049 0.000 2.179 65 G HA2 -0.361 3.621 3.960 0.036 0.000 0.260 65 G HA3 -0.361 3.621 3.960 0.036 0.000 0.260 65 G C 0.065 174.948 174.900 -0.029 0.000 0.977 65 G CA 0.562 45.645 45.100 -0.028 0.000 0.641 65 G HN 0.568 nan 8.290 nan 0.000 0.533 66 N N -0.538 118.148 118.700 -0.023 0.000 2.381 66 N HA 0.682 5.444 4.740 0.036 0.000 0.294 66 N C -0.740 174.625 175.510 -0.242 0.000 1.216 66 N CA -0.332 52.619 53.050 -0.166 0.000 0.803 66 N CB 1.512 39.820 38.487 -0.297 0.000 1.372 66 N HN 0.046 nan 8.380 nan 0.000 0.500 67 T N 1.015 115.361 114.554 -0.347 0.000 2.794 67 T HA 0.422 4.794 4.350 0.036 0.000 0.280 67 T C -1.191 173.275 174.700 -0.390 0.000 0.987 67 T CA -0.195 61.779 62.100 -0.210 0.000 0.993 67 T CB 0.042 68.864 68.868 -0.077 0.000 0.939 67 T HN 0.251 nan 8.240 nan 0.000 0.449 68 Y N 1.836 122.194 120.300 0.098 0.000 2.409 68 Y HA 0.384 4.956 4.550 0.036 0.000 0.343 68 Y C 0.626 176.569 175.900 0.072 0.000 0.973 68 Y CA -1.270 56.878 58.100 0.080 0.000 1.064 68 Y CB 1.320 39.828 38.460 0.081 0.000 1.207 68 Y HN 0.461 nan 8.280 nan 0.000 0.452 69 N N 3.908 122.728 118.700 0.200 0.000 2.439 69 N HA 0.201 4.963 4.740 0.036 0.000 0.243 69 N C -0.983 174.599 175.510 0.120 0.000 1.088 69 N CA -0.029 53.102 53.050 0.134 0.000 0.940 69 N CB 0.624 39.166 38.487 0.092 0.000 1.180 69 N HN 0.436 nan 8.380 nan 0.000 0.505 70 I N 4.364 125.002 120.570 0.113 0.000 2.325 70 I HA 0.262 4.454 4.170 0.036 0.000 0.291 70 I C -2.023 174.122 176.117 0.047 0.000 1.019 70 I CA -2.700 58.636 61.300 0.061 0.000 1.302 70 I CB 0.975 39.010 38.000 0.057 0.000 1.401 70 I HN 0.110 nan 8.210 nan 0.000 0.485 71 P HA 0.407 nan 4.420 nan 0.000 0.287 71 P C -0.631 176.689 177.300 0.032 0.000 1.294 71 P CA -0.180 62.933 63.100 0.023 0.000 0.776 71 P CB 1.073 32.781 31.700 0.013 0.000 0.889 72 I N 0.376 120.972 120.570 0.043 0.000 3.206 72 I HA 0.802 4.994 4.170 0.036 0.000 0.313 72 I C -1.233 174.907 176.117 0.039 0.000 1.103 72 I CA -1.174 60.168 61.300 0.071 0.000 0.985 72 I CB 2.234 40.287 38.000 0.088 0.000 1.240 72 I HN 0.165 nan 8.210 nan 0.000 0.464 73 C N 2.755 122.104 119.300 0.082 0.000 2.551 73 C HA 0.620 5.101 4.460 0.036 0.000 0.332 73 C C -0.465 174.549 174.990 0.040 0.000 1.139 73 C CA -0.533 58.494 59.018 0.014 0.000 1.328 73 C CB 1.185 29.017 27.740 0.154 0.000 1.903 73 C HN 0.587 nan 8.230 nan 0.000 0.459 74 L N 2.793 123.940 121.223 -0.127 0.000 2.401 74 L HA 0.335 4.697 4.340 0.036 0.000 0.263 74 L C -1.027 175.760 176.870 -0.137 0.000 1.004 74 L CA -0.138 54.659 54.840 -0.072 0.000 0.881 74 L CB 0.609 42.609 42.059 -0.099 0.000 1.219 74 L HN 0.679 nan 8.230 nan 0.000 0.441 75 W N 4.487 125.794 121.300 0.011 0.000 2.345 75 W HA 0.418 5.099 4.660 0.035 0.000 0.308 75 W C -0.189 176.285 176.519 -0.074 0.000 1.273 75 W CA -0.233 57.097 57.345 -0.025 0.000 1.243 75 W CB 0.754 30.176 29.460 -0.063 0.000 1.260 75 W HN 0.257 nan 8.180 nan 0.000 0.509 76 L N 5.810 127.144 121.223 0.185 0.000 2.257 76 L HA 0.353 4.714 4.340 0.036 0.000 0.290 76 L C 0.260 177.300 176.870 0.283 0.000 1.044 76 L CA -0.800 54.145 54.840 0.176 0.000 0.810 76 L CB 0.106 42.216 42.059 0.085 0.000 1.193 76 L HN 0.260 nan 8.230 nan 0.000 0.425 77 L N 2.367 123.703 121.223 0.189 0.000 2.464 77 L HA 0.060 4.422 4.340 0.036 0.000 0.264 77 L C 1.215 178.044 176.870 -0.069 0.000 1.199 77 L CA -0.449 54.433 54.840 0.070 0.000 0.818 77 L CB 0.463 42.551 42.059 0.048 0.000 1.102 77 L HN 0.646 nan 8.230 nan 0.000 0.473 78 D N -1.753 118.434 120.400 -0.354 0.000 2.378 78 D HA -0.129 4.533 4.640 0.036 0.000 0.227 78 D C 1.327 177.475 176.300 -0.254 0.000 1.012 78 D CA 0.842 54.362 54.000 -0.800 0.000 0.905 78 D CB -0.378 40.012 40.800 -0.683 0.000 0.895 78 D HN 0.677 nan 8.370 nan 0.000 0.532 79 T N -4.290 110.267 114.554 0.006 0.000 3.086 79 T HA 0.046 4.417 4.350 0.036 0.000 0.250 79 T C 0.522 175.451 174.700 0.382 0.000 1.074 79 T CA -0.778 61.464 62.100 0.236 0.000 0.988 79 T CB -0.946 68.033 68.868 0.186 0.000 0.988 79 T HN 0.094 nan 8.240 nan 0.000 0.530 80 Y N 4.357 124.807 120.300 0.249 0.000 2.969 80 Y HA 0.106 4.676 4.550 0.034 0.000 0.339 80 Y C -1.615 174.436 175.900 0.252 0.000 1.272 80 Y CA -1.342 56.895 58.100 0.229 0.000 1.577 80 Y CB 0.920 39.536 38.460 0.261 0.000 1.234 80 Y HN 0.088 nan 8.280 nan 0.000 0.590 81 P HA 0.035 nan 4.420 nan 0.000 0.263 81 P C -0.227 176.661 177.300 -0.688 0.000 1.448 81 P CA 0.619 62.805 63.100 -1.524 0.000 0.983 81 P CB -0.036 30.977 31.700 -1.144 0.000 1.481 82 Y N -0.734 119.431 120.300 -0.225 0.000 2.500 82 Y HA 0.191 4.756 4.550 0.026 0.000 0.270 82 Y C 1.079 177.005 175.900 0.044 0.000 1.134 82 Y CA 0.184 58.258 58.100 -0.043 0.000 1.293 82 Y CB 0.033 38.416 38.460 -0.129 0.000 1.063 82 Y HN -0.025 nan 8.280 nan 0.000 0.534 83 N N 1.152 119.872 118.700 0.033 0.000 2.314 83 N HA 0.247 5.009 4.740 0.036 0.000 0.304 83 N C -2.893 172.297 175.510 -0.532 0.000 1.073 83 N CA -1.734 51.246 53.050 -0.117 0.000 0.822 83 N CB 1.757 40.226 38.487 -0.030 0.000 1.280 83 N HN -0.162 nan 8.380 nan 0.000 0.489 84 P HA 0.165 nan 4.420 nan 0.000 0.269 84 P C -2.580 174.368 177.300 -0.587 0.000 1.217 84 P CA -0.674 61.613 63.100 -1.354 0.000 0.783 84 P CB -0.320 30.962 31.700 -0.698 0.000 0.898 85 P HA 0.306 nan 4.420 nan 0.000 0.274 85 P C -0.264 176.955 177.300 -0.135 0.000 1.246 85 P CA -0.145 62.855 63.100 -0.167 0.000 0.795 85 P CB 0.412 32.039 31.700 -0.122 0.000 1.006 86 I N 0.774 121.326 120.570 -0.029 0.000 2.336 86 I HA 0.293 4.484 4.170 0.036 0.000 0.292 86 I C -0.327 175.824 176.117 0.056 0.000 0.991 86 I CA -0.379 60.894 61.300 -0.045 0.000 1.227 86 I CB 0.581 38.557 38.000 -0.040 0.000 1.366 86 I HN 0.158 nan 8.210 nan 0.000 0.466 87 C N 6.178 125.343 119.300 -0.225 0.000 2.455 87 C HA 0.701 5.183 4.460 0.036 0.000 0.320 87 C C -0.487 174.252 174.990 -0.418 0.000 1.226 87 C CA -0.777 58.157 59.018 -0.140 0.000 1.569 87 C CB 0.592 28.271 27.740 -0.102 0.000 2.200 87 C HN 0.528 nan 8.230 nan 0.000 0.491 88 F N 0.947 120.968 119.950 0.119 0.000 2.591 88 F HA 0.509 5.058 4.527 0.036 0.000 0.309 88 F C 0.011 175.858 175.800 0.078 0.000 1.098 88 F CA -0.895 57.166 58.000 0.102 0.000 0.937 88 F CB 1.248 40.328 39.000 0.133 0.000 1.250 88 F HN 0.255 nan 8.300 nan 0.000 0.447 89 V N 2.893 122.941 119.914 0.223 0.000 2.715 89 V HA 0.195 4.336 4.120 0.036 0.000 0.299 89 V C 0.098 176.258 176.094 0.110 0.000 1.054 89 V CA -0.452 61.905 62.300 0.095 0.000 1.077 89 V CB 0.888 32.679 31.823 -0.054 0.000 0.972 89 V HN 0.543 nan 8.190 nan 0.000 0.484 90 K N 4.748 125.180 120.400 0.054 0.000 2.762 90 K HA 0.329 4.671 4.320 0.036 0.000 0.180 90 K C -2.552 174.050 176.600 0.004 0.000 1.067 90 K CA -1.543 54.765 56.287 0.036 0.000 0.973 90 K CB 1.419 33.943 32.500 0.040 0.000 1.290 90 K HN 0.487 nan 8.250 nan 0.000 0.604 91 P HA -0.042 nan 4.420 nan 0.000 0.268 91 P C 0.248 177.542 177.300 -0.009 0.000 1.208 91 P CA 0.135 63.224 63.100 -0.018 0.000 0.777 91 P CB 0.515 32.198 31.700 -0.028 0.000 0.875 92 T N -2.356 112.196 114.554 -0.004 0.000 2.824 92 T HA 0.164 4.536 4.350 0.036 0.000 0.277 92 T C 1.539 176.238 174.700 -0.002 0.000 0.975 92 T CA -0.066 62.033 62.100 -0.001 0.000 0.966 92 T CB -0.008 68.863 68.868 0.005 0.000 1.054 92 T HN 0.415 nan 8.240 nan 0.000 0.533 93 S N -0.210 115.489 115.700 -0.002 0.000 2.469 93 S HA -0.091 4.401 4.470 0.036 0.000 0.238 93 S C 1.741 176.342 174.600 0.002 0.000 0.998 93 S CA 0.712 58.911 58.200 -0.002 0.000 0.957 93 S CB -0.861 62.337 63.200 -0.002 0.000 0.764 93 S HN 0.980 nan 8.310 nan 0.000 0.514 94 S N 0.001 115.705 115.700 0.006 0.000 2.582 94 S HA 0.478 4.970 4.470 0.036 0.000 0.234 94 S C 0.174 174.783 174.600 0.015 0.000 0.961 94 S CA -0.768 57.438 58.200 0.011 0.000 0.953 94 S CB -0.453 62.755 63.200 0.013 0.000 0.800 94 S HN 0.463 nan 8.310 nan 0.000 0.471 95 M N 1.730 121.336 119.600 0.011 0.000 2.716 95 M HA 0.472 4.974 4.480 0.036 0.000 0.307 95 M C -0.468 175.835 176.300 0.004 0.000 1.223 95 M CA -0.613 54.695 55.300 0.013 0.000 0.871 95 M CB 2.516 35.117 32.600 0.001 0.000 1.739 95 M HN 0.287 nan 8.290 nan 0.000 0.475 96 T N -1.106 113.452 114.554 0.007 0.000 2.912 96 T HA 0.713 5.084 4.350 0.036 0.000 0.288 96 T C -0.298 174.338 174.700 -0.108 0.000 1.030 96 T CA -0.851 61.229 62.100 -0.032 0.000 1.020 96 T CB 1.038 69.899 68.868 -0.012 0.000 1.056 96 T HN 0.515 nan 8.240 nan 0.000 0.480 97 I N 1.883 122.377 120.570 -0.126 0.000 2.529 97 I HA 0.323 4.514 4.170 0.036 0.000 0.284 97 I C 0.318 176.256 176.117 -0.300 0.000 1.082 97 I CA -0.543 60.647 61.300 -0.184 0.000 1.406 97 I CB 0.933 38.872 38.000 -0.102 0.000 1.405 97 I HN 0.529 nan 8.210 nan 0.000 0.548 98 K N 5.162 125.283 120.400 -0.465 0.000 2.316 98 K HA 0.318 4.660 4.320 0.036 0.000 0.267 98 K C -0.487 175.920 176.600 -0.322 0.000 1.025 98 K CA -0.333 55.598 56.287 -0.593 0.000 0.896 98 K CB 1.009 32.770 32.500 -1.232 0.000 1.124 98 K HN 0.528 nan 8.250 nan 0.000 0.451 99 T N 1.936 116.368 114.554 -0.205 0.000 2.868 99 T HA 0.678 5.049 4.350 0.036 0.000 0.292 99 T C 0.124 174.773 174.700 -0.085 0.000 1.028 99 T CA 0.516 62.553 62.100 -0.105 0.000 1.059 99 T CB 1.035 69.859 68.868 -0.073 0.000 0.991 99 T HN 0.801 nan 8.240 nan 0.000 0.531 100 G N 0.483 109.252 108.800 -0.051 0.000 2.364 100 G HA2 0.228 4.210 3.960 0.036 0.000 0.286 100 G HA3 0.228 4.210 3.960 0.036 0.000 0.286 100 G C 0.382 175.227 174.900 -0.091 0.000 1.241 100 G CA -0.484 44.583 45.100 -0.055 0.000 0.887 100 G HN 0.531 nan 8.290 nan 0.000 0.484 101 K N -0.759 119.541 120.400 -0.167 0.000 2.032 101 K HA -0.109 4.233 4.320 0.036 0.000 0.209 101 K C 1.549 177.939 176.600 -0.349 0.000 1.048 101 K CA 1.722 57.800 56.287 -0.349 0.000 0.927 101 K CB -0.192 31.964 32.500 -0.574 0.000 0.712 101 K HN 0.530 nan 8.250 nan 0.000 0.441 102 H N -1.431 117.701 119.070 0.104 0.000 2.586 102 H HA 0.191 4.769 4.556 0.037 0.000 0.273 102 H C -0.473 175.031 175.328 0.294 0.000 0.997 102 H CA 0.103 56.278 56.048 0.212 0.000 1.177 102 H CB 0.702 30.591 29.762 0.211 0.000 1.471 102 H HN -0.116 nan 8.280 nan 0.000 0.538 103 V N 2.723 122.798 119.914 0.269 0.000 2.668 103 V HA 0.104 4.245 4.120 0.036 0.000 0.304 103 V C -0.434 175.752 176.094 0.152 0.000 1.071 103 V CA -1.079 61.356 62.300 0.225 0.000 0.894 103 V CB 2.505 34.385 31.823 0.096 0.000 1.008 103 V HN 0.265 nan 8.190 nan 0.000 0.425 104 D N 4.017 124.554 120.400 0.229 0.000 2.487 104 D HA 0.583 5.245 4.640 0.036 0.000 0.262 104 D C 1.108 177.466 176.300 0.096 0.000 1.130 104 D CA -0.105 53.984 54.000 0.147 0.000 1.038 104 D CB 1.728 42.668 40.800 0.234 0.000 1.142 104 D HN 0.494 nan 8.370 nan 0.000 0.575 105 A N -0.256 122.602 122.820 0.063 0.000 2.121 105 A HA -0.126 4.215 4.320 0.036 0.000 0.218 105 A C 1.349 178.966 177.584 0.055 0.000 1.154 105 A CA 0.765 52.822 52.037 0.034 0.000 0.679 105 A CB -0.711 18.299 19.000 0.017 0.000 0.795 105 A HN 0.518 nan 8.150 nan 0.000 0.458 106 N N -0.761 118.003 118.700 0.106 0.000 2.398 106 N HA 0.147 4.909 4.740 0.036 0.000 0.188 106 N C 1.156 176.790 175.510 0.207 0.000 1.122 106 N CA 1.004 54.133 53.050 0.132 0.000 0.866 106 N CB 0.360 38.947 38.487 0.167 0.000 0.970 106 N HN 0.606 nan 8.380 nan 0.000 0.462 107 G N 0.983 109.896 108.800 0.188 0.000 2.157 107 G HA2 -0.316 3.665 3.960 0.036 0.000 0.248 107 G HA3 -0.316 3.665 3.960 0.036 0.000 0.248 107 G C 0.143 175.188 174.900 0.242 0.000 0.979 107 G CA 0.154 45.373 45.100 0.198 0.000 0.650 107 G HN 0.438 nan 8.290 nan 0.000 0.529 108 K N 0.365 120.876 120.400 0.185 0.000 2.382 108 K HA 0.512 4.854 4.320 0.036 0.000 0.275 108 K C 0.431 176.898 176.600 -0.222 0.000 1.009 108 K CA -0.442 55.676 56.287 -0.282 0.000 0.970 108 K CB 0.184 32.501 32.500 -0.306 0.000 0.934 108 K HN 0.241 nan 8.250 nan 0.000 0.479 109 I N 4.537 124.882 120.570 -0.374 0.000 2.385 109 I HA 0.169 4.360 4.170 0.036 0.000 0.294 109 I C -0.947 174.971 176.117 -0.331 0.000 0.988 109 I CA -0.692 60.532 61.300 -0.127 0.000 1.265 109 I CB 0.735 38.732 38.000 -0.005 0.000 1.388 109 I HN 0.516 nan 8.210 nan 0.000 0.480 110 Y N 6.613 126.974 120.300 0.102 0.000 2.331 110 Y HA 0.709 5.281 4.550 0.037 0.000 0.334 110 Y C -0.510 175.515 175.900 0.207 0.000 0.960 110 Y CA -0.719 57.455 58.100 0.123 0.000 1.130 110 Y CB 1.314 39.835 38.460 0.101 0.000 1.164 110 Y HN 0.275 nan 8.280 nan 0.000 0.458 111 L N 4.789 126.183 121.223 0.284 0.000 2.445 111 L HA 0.463 4.825 4.340 0.036 0.000 0.262 111 L C -1.985 175.039 176.870 0.258 0.000 0.974 111 L CA -2.078 52.898 54.840 0.226 0.000 0.822 111 L CB 2.748 44.872 42.059 0.107 0.000 1.339 111 L HN 0.267 nan 8.230 nan 0.000 0.409 112 P HA -0.238 nan 4.420 nan 0.000 0.216 112 P C 1.349 178.800 177.300 0.252 0.000 1.154 112 P CA 1.365 64.606 63.100 0.235 0.000 0.865 112 P CB 0.076 31.881 31.700 0.174 0.000 0.789 113 Y N -0.143 120.233 120.300 0.127 0.000 2.151 113 Y HA -0.226 4.344 4.550 0.034 0.000 0.284 113 Y C 2.162 178.216 175.900 0.257 0.000 1.166 113 Y CA 1.541 59.725 58.100 0.139 0.000 1.163 113 Y CB -0.800 37.718 38.460 0.097 0.000 0.974 113 Y HN -0.154 nan 8.280 nan 0.000 0.511 114 L N -1.700 119.760 121.223 0.396 0.000 2.095 114 L HA -0.188 4.174 4.340 0.036 0.000 0.204 114 L C 2.382 179.403 176.870 0.251 0.000 1.080 114 L CA 1.499 56.534 54.840 0.325 0.000 0.759 114 L CB -0.652 41.517 42.059 0.183 0.000 0.914 114 L HN 0.255 nan 8.230 nan 0.000 0.439 115 H N 0.517 119.682 119.070 0.159 0.000 2.387 115 H HA -0.144 4.435 4.556 0.038 0.000 0.299 115 H C 1.723 177.113 175.328 0.105 0.000 1.090 115 H CA 1.671 57.793 56.048 0.122 0.000 1.332 115 H CB 0.241 30.072 29.762 0.116 0.000 1.386 115 H HN 0.304 nan 8.280 nan 0.000 0.516 116 E N -0.333 119.878 120.200 0.018 0.000 2.474 116 E HA -0.048 4.324 4.350 0.036 0.000 0.195 116 E C -0.153 176.402 176.600 -0.075 0.000 1.039 116 E CA -0.575 55.778 56.400 -0.078 0.000 0.881 116 E CB 0.073 29.745 29.700 -0.047 0.000 0.970 116 E HN 0.402 nan 8.360 nan 0.000 0.486 117 W N 3.038 124.224 121.300 -0.189 0.000 2.435 117 W HA -0.066 4.615 4.660 0.035 0.000 0.337 117 W C -0.123 176.314 176.519 -0.137 0.000 1.300 117 W CA 1.016 58.254 57.345 -0.178 0.000 1.298 117 W CB 0.180 29.594 29.460 -0.077 0.000 1.217 117 W HN -0.153 nan 8.180 nan 0.000 0.565 118 K N 5.122 125.291 120.400 -0.384 0.000 2.588 118 K HA 0.094 4.436 4.320 0.036 0.000 0.250 118 K C -1.331 175.056 176.600 -0.355 0.000 0.972 118 K CA -0.719 55.452 56.287 -0.193 0.000 0.821 118 K CB 0.978 33.387 32.500 -0.151 0.000 1.249 118 K HN 0.552 nan 8.250 nan 0.000 0.442 119 H N 4.813 123.717 119.070 -0.276 0.000 2.610 119 H HA 0.271 4.839 4.556 0.019 0.000 0.336 119 H C -1.764 173.446 175.328 -0.196 0.000 1.087 119 H CA -1.358 54.489 56.048 -0.335 0.000 1.405 119 H CB 1.430 30.904 29.762 -0.480 0.000 1.460 119 H HN 0.430 nan 8.280 nan 0.000 0.538 120 P HA 0.044 nan 4.420 nan 0.000 0.267 120 P C 0.353 177.347 177.300 -0.511 0.000 1.289 120 P CA 0.212 62.704 63.100 -1.012 0.000 0.866 120 P CB 0.638 31.726 31.700 -1.019 0.000 1.309 121 Q N 0.083 119.644 119.800 -0.398 0.000 2.170 121 Q HA 0.001 4.363 4.340 0.036 0.000 0.203 121 Q C 0.689 176.458 176.000 -0.385 0.000 0.976 121 Q CA 0.978 56.589 55.803 -0.320 0.000 0.858 121 Q CB -0.509 28.067 28.738 -0.270 0.000 0.907 121 Q HN 0.160 nan 8.270 nan 0.000 0.433 122 S N 1.081 116.405 115.700 -0.627 0.000 2.508 122 S HA 0.416 4.908 4.470 0.036 0.000 0.284 122 S C -0.581 173.544 174.600 -0.791 0.000 1.192 122 S CA -0.804 56.856 58.200 -0.900 0.000 1.070 122 S CB 0.979 63.147 63.200 -1.720 0.000 1.004 122 S HN 0.321 nan 8.310 nan 0.000 0.493 123 D N 0.533 120.732 120.400 -0.335 0.000 2.664 123 D HA 0.299 4.961 4.640 0.036 0.000 0.292 123 D C 0.538 177.040 176.300 0.337 0.000 1.214 123 D CA -0.872 53.149 54.000 0.035 0.000 0.932 123 D CB -0.024 40.827 40.800 0.084 0.000 1.420 123 D HN 0.297 nan 8.370 nan 0.000 0.471 124 L N -0.307 121.175 121.223 0.432 0.000 2.093 124 L HA 0.006 4.368 4.340 0.036 0.000 0.208 124 L C 2.295 179.247 176.870 0.137 0.000 1.085 124 L CA 0.707 55.738 54.840 0.319 0.000 0.755 124 L CB -0.433 41.746 42.059 0.201 0.000 0.904 124 L HN 0.346 nan 8.230 nan 0.000 0.435 125 L N -0.530 120.769 121.223 0.128 0.000 2.046 125 L HA -0.152 4.210 4.340 0.036 0.000 0.208 125 L C 2.606 179.482 176.870 0.011 0.000 1.077 125 L CA 1.520 56.422 54.840 0.104 0.000 0.747 125 L CB -1.126 40.995 42.059 0.104 0.000 0.896 125 L HN 0.340 nan 8.230 nan 0.000 0.432 126 G N -0.189 108.590 108.800 -0.035 0.000 2.408 126 G HA2 -0.212 3.770 3.960 0.036 0.000 0.215 126 G HA3 -0.212 3.770 3.960 0.036 0.000 0.215 126 G C 1.552 176.068 174.900 -0.640 0.000 1.156 126 G CA 0.362 45.339 45.100 -0.204 0.000 0.793 126 G HN 0.172 nan 8.290 nan 0.000 0.535 127 L N 1.004 121.844 121.223 -0.637 0.000 1.990 127 L HA -0.039 4.323 4.340 0.036 0.000 0.213 127 L C 2.674 179.332 176.870 -0.353 0.000 1.072 127 L CA 1.610 56.112 54.840 -0.563 0.000 0.755 127 L CB -0.621 41.474 42.059 0.060 0.000 0.889 127 L HN 0.258 nan 8.230 nan 0.000 0.432 128 I N -0.861 119.565 120.570 -0.239 0.000 2.163 128 I HA -0.357 3.835 4.170 0.036 0.000 0.243 128 I C 2.658 178.629 176.117 -0.243 0.000 1.085 128 I CA 1.701 62.834 61.300 -0.278 0.000 1.347 128 I CB -0.343 37.420 38.000 -0.394 0.000 1.044 128 I HN 0.467 nan 8.210 nan 0.000 0.408 129 Q N 0.340 120.043 119.800 -0.162 0.000 2.096 129 Q HA -0.214 4.148 4.340 0.036 0.000 0.204 129 Q C 2.352 178.242 176.000 -0.182 0.000 0.982 129 Q CA 2.045 57.780 55.803 -0.114 0.000 0.850 129 Q CB 0.002 28.701 28.738 -0.065 0.000 0.901 129 Q HN 0.351 nan 8.270 nan 0.000 0.422 130 V N 0.514 120.259 119.914 -0.281 0.000 2.332 130 V HA -0.326 3.816 4.120 0.036 0.000 0.248 130 V C 2.262 178.152 176.094 -0.341 0.000 1.055 130 V CA 1.966 64.098 62.300 -0.281 0.000 1.038 130 V CB -0.447 31.174 31.823 -0.337 0.000 0.651 130 V HN 0.493 nan 8.190 nan 0.000 0.450 131 M N -1.106 118.233 119.600 -0.436 0.000 2.159 131 M HA -0.162 4.340 4.480 0.036 0.000 0.263 131 M C 2.106 178.023 176.300 -0.639 0.000 1.063 131 M CA 1.930 56.785 55.300 -0.742 0.000 1.110 131 M CB -0.402 31.813 32.600 -0.640 0.000 1.374 131 M HN 0.293 nan 8.290 nan 0.000 0.411 132 I N -0.771 119.627 120.570 -0.287 0.000 2.252 132 I HA -0.239 3.953 4.170 0.036 0.000 0.245 132 I C 2.240 178.333 176.117 -0.040 0.000 1.102 132 I CA 0.947 62.196 61.300 -0.084 0.000 1.385 132 I CB -0.313 37.682 38.000 -0.008 0.000 1.064 132 I HN 0.057 nan 8.210 nan 0.000 0.414 133 V N 0.283 120.146 119.914 -0.085 0.000 2.307 133 V HA -0.217 3.925 4.120 0.036 0.000 0.245 133 V C 2.420 178.500 176.094 -0.024 0.000 1.045 133 V CA 1.459 63.739 62.300 -0.032 0.000 1.024 133 V CB -0.359 31.436 31.823 -0.047 0.000 0.651 133 V HN 0.218 nan 8.190 nan 0.000 0.449 134 V N -0.627 119.204 119.914 -0.140 0.000 2.343 134 V HA -0.205 3.936 4.120 0.036 0.000 0.247 134 V C 2.225 178.417 176.094 0.162 0.000 1.051 134 V CA 1.938 64.187 62.300 -0.085 0.000 1.036 134 V CB -0.703 30.932 31.823 -0.313 0.000 0.654 134 V HN 0.448 nan 8.190 nan 0.000 0.451 135 F N 1.105 121.064 119.950 0.016 0.000 2.558 135 F HA 0.158 4.707 4.527 0.037 0.000 0.298 135 F C 2.244 178.082 175.800 0.065 0.000 1.119 135 F CA 0.630 58.646 58.000 0.027 0.000 1.451 135 F CB -1.437 37.571 39.000 0.013 0.000 1.091 135 F HN 0.207 nan 8.300 nan 0.000 0.563 136 G N -0.474 108.495 108.800 0.282 0.000 2.494 136 G HA2 -0.142 3.840 3.960 0.036 0.000 0.216 136 G HA3 -0.142 3.840 3.960 0.036 0.000 0.216 136 G C 1.131 176.233 174.900 0.336 0.000 1.140 136 G CA 0.492 45.771 45.100 0.297 0.000 0.801 136 G HN 0.229 nan 8.290 nan 0.000 0.536 137 D N 0.140 120.689 120.400 0.249 0.000 2.162 137 D HA 0.088 4.750 4.640 0.036 0.000 0.205 137 D C 0.825 177.275 176.300 0.249 0.000 0.964 137 D CA 0.725 54.867 54.000 0.236 0.000 0.847 137 D CB 0.271 41.169 40.800 0.163 0.000 0.988 137 D HN 0.330 nan 8.370 nan 0.000 0.480 138 E N 0.348 120.676 120.200 0.213 0.000 2.518 138 E HA 0.251 4.622 4.350 0.036 0.000 0.240 138 E C -2.590 174.045 176.600 0.058 0.000 0.996 138 E CA -1.853 54.636 56.400 0.147 0.000 0.768 138 E CB 2.112 31.915 29.700 0.171 0.000 1.329 138 E HN -0.020 nan 8.360 nan 0.000 0.408 139 P HA -0.011 nan 4.420 nan 0.000 0.264 139 P C -1.987 175.161 177.300 -0.253 0.000 1.193 139 P CA -0.903 62.071 63.100 -0.210 0.000 0.763 139 P CB 0.393 31.850 31.700 -0.406 0.000 0.810 140 P HA -0.005 nan 4.420 nan 0.000 0.251 140 P C -0.146 176.904 177.300 -0.417 0.000 1.223 140 P CA 0.615 63.418 63.100 -0.495 0.000 0.796 140 P CB 0.468 31.681 31.700 -0.812 0.000 1.068 141 V N -3.160 116.562 119.914 -0.321 0.000 2.656 141 V HA 0.645 4.787 4.120 0.036 0.000 0.307 141 V C -0.948 175.157 176.094 0.020 0.000 1.051 141 V CA -1.157 61.026 62.300 -0.195 0.000 0.893 141 V CB 1.723 33.468 31.823 -0.129 0.000 0.999 141 V HN -0.276 nan 8.190 nan 0.000 0.426 142 F N 3.116 122.970 119.950 -0.159 0.000 2.458 142 F HA 0.783 5.332 4.527 0.036 0.000 0.330 142 F C 1.148 176.885 175.800 -0.106 0.000 1.082 142 F CA -0.734 57.175 58.000 -0.151 0.000 0.995 142 F CB 2.259 41.190 39.000 -0.115 0.000 1.170 142 F HN 0.826 nan 8.300 nan 0.000 0.478 143 S N 1.330 117.068 115.700 0.063 0.000 2.817 143 S HA 0.341 4.833 4.470 0.036 0.000 0.262 143 S C -0.170 174.434 174.600 0.006 0.000 1.051 143 S CA -0.502 57.716 58.200 0.031 0.000 1.185 143 S CB 0.323 63.537 63.200 0.024 0.000 1.152 143 S HN 0.761 nan 8.310 nan 0.000 0.653 144 R N 0.406 120.884 120.500 -0.038 0.000 2.716 144 R HA 0.717 5.079 4.340 0.036 0.000 0.271 144 R C -2.931 173.313 176.300 -0.093 0.000 1.028 144 R CA -1.479 54.594 56.100 -0.046 0.000 0.883 144 R CB -0.825 29.458 30.300 -0.029 0.000 1.250 144 R HN 0.099 nan 8.270 nan 0.000 0.465 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 145 P CB 0.000 31.680 31.700 -0.033 0.000 0.726