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 1ozj_1_B DATA FIRST_RESID 9 DATA SEQUENCE PPIVKRLLGW KKGEQNGQEE KWCEKAVKSL VKKLKKTGQL DELEKAITTQ DATA SEQUENCE NVNTKCITIP RSLDGRLQVS HRKGLPHVIY CRLWRWPDLH SHHELRAMEL DATA SEQUENCE CEFAFNMKKD EVCVNPYHYQ RVET 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.309 177.300 0.016 0.000 1.155 9 P CA 0.000 63.106 63.100 0.010 0.000 0.800 9 P CB 0.000 31.705 31.700 0.009 0.000 0.726 10 P HA -0.065 nan 4.420 nan 0.000 0.202 10 P C 1.267 178.582 177.300 0.024 0.000 1.027 10 P CA 0.403 63.512 63.100 0.016 0.000 0.791 10 P CB 0.094 31.799 31.700 0.008 0.000 0.612 11 I N -0.029 120.551 120.570 0.018 0.000 2.290 11 I HA -0.228 3.942 4.170 0.000 0.000 0.253 11 I C 2.253 178.396 176.117 0.044 0.000 1.112 11 I CA 1.364 62.676 61.300 0.021 0.000 1.377 11 I CB -1.000 36.999 38.000 -0.002 0.000 1.060 11 I HN -0.161 nan 8.210 nan 0.000 0.428 12 V N 0.950 120.890 119.914 0.044 0.000 2.282 12 V HA -0.336 3.784 4.120 0.000 0.000 0.249 12 V C 2.683 178.833 176.094 0.093 0.000 1.057 12 V CA 2.119 64.459 62.300 0.067 0.000 1.032 12 V CB -0.946 30.903 31.823 0.043 0.000 0.645 12 V HN 0.383 nan 8.190 nan 0.000 0.447 13 K N 0.088 120.531 120.400 0.072 0.000 2.057 13 K HA -0.102 4.218 4.320 0.000 0.000 0.207 13 K C 2.196 178.863 176.600 0.111 0.000 1.049 13 K CA 1.292 57.626 56.287 0.079 0.000 0.931 13 K CB -0.506 32.025 32.500 0.052 0.000 0.714 13 K HN 0.499 nan 8.250 nan 0.000 0.440 14 R N 0.661 121.227 120.500 0.110 0.000 2.088 14 R HA -0.059 4.282 4.340 0.000 0.000 0.232 14 R C 2.557 179.010 176.300 0.255 0.000 1.136 14 R CA 1.431 57.623 56.100 0.153 0.000 0.926 14 R CB -0.849 29.517 30.300 0.110 0.000 0.837 14 R HN 0.099 nan 8.270 nan 0.000 0.429 15 L N 1.023 122.363 121.223 0.195 0.000 2.081 15 L HA -0.221 4.119 4.340 0.000 0.000 0.212 15 L C 2.532 179.684 176.870 0.471 0.000 1.080 15 L CA 1.196 56.182 54.840 0.243 0.000 0.754 15 L CB -0.541 41.630 42.059 0.185 0.000 0.893 15 L HN 0.252 nan 8.230 nan 0.000 0.433 16 L N -0.488 120.934 121.223 0.333 0.000 2.141 16 L HA -0.110 4.230 4.340 0.000 0.000 0.209 16 L C 2.667 179.692 176.870 0.260 0.000 1.094 16 L CA 1.055 56.064 54.840 0.281 0.000 0.763 16 L CB -1.042 41.110 42.059 0.155 0.000 0.908 16 L HN 0.338 nan 8.230 nan 0.000 0.437 17 G N -0.342 108.598 108.800 0.233 0.000 2.475 17 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 17 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 17 G C -0.031 174.898 174.900 0.049 0.000 1.125 17 G CA 0.178 45.338 45.100 0.099 0.000 0.755 17 G HN 0.228 nan 8.290 nan 0.000 0.565 18 W N 0.888 122.277 121.300 0.149 0.000 2.433 18 W HA 0.638 5.298 4.660 0.000 0.000 0.315 18 W C 0.366 177.108 176.519 0.372 0.000 1.087 18 W CA -0.679 56.779 57.345 0.189 0.000 1.205 18 W CB 1.042 30.558 29.460 0.093 0.000 1.288 18 W HN 0.332 nan 8.180 nan 0.000 0.504 19 K N 1.412 122.084 120.400 0.454 0.000 3.817 19 K HA 0.319 4.639 4.320 0.000 0.000 0.456 19 K C -1.676 175.012 176.600 0.146 0.000 1.101 19 K CA -1.404 55.056 56.287 0.290 0.000 0.903 19 K CB 0.447 33.046 32.500 0.165 0.000 1.463 19 K HN 0.454 nan 8.250 nan 0.000 0.550 20 K N -0.564 119.882 120.400 0.076 0.000 2.533 20 K HA 0.711 5.031 4.320 0.000 0.000 0.272 20 K C 0.266 176.882 176.600 0.028 0.000 0.985 20 K CA -0.786 55.531 56.287 0.050 0.000 0.876 20 K CB 1.860 34.393 32.500 0.055 0.000 1.452 20 K HN 1.204 nan 8.250 nan 0.000 0.439 21 G N 0.170 108.986 108.800 0.026 0.000 2.194 21 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 21 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 21 G C -0.033 174.875 174.900 0.013 0.000 0.987 21 G CA 0.450 45.561 45.100 0.018 0.000 0.635 21 G HN 0.841 nan 8.290 nan 0.000 0.520 22 E N 0.103 120.312 120.200 0.015 0.000 1.757 22 E HA -0.214 4.137 4.350 0.000 0.000 0.182 22 E C 0.450 177.055 176.600 0.009 0.000 1.337 22 E CA 0.919 57.326 56.400 0.013 0.000 0.563 22 E CB -0.534 29.172 29.700 0.010 0.000 1.024 22 E HN 0.514 nan 8.360 nan 0.000 0.278 23 Q N 2.765 122.570 119.800 0.009 0.000 2.730 23 Q HA 0.185 4.525 4.340 0.000 0.000 0.244 23 Q C -0.053 175.953 176.000 0.010 0.000 1.176 23 Q CA -0.434 55.370 55.803 0.003 0.000 1.024 23 Q CB 0.206 28.940 28.738 -0.007 0.000 1.215 23 Q HN 0.434 nan 8.270 nan 0.000 0.542 24 N N 0.064 118.770 118.700 0.010 0.000 2.237 24 N HA 0.175 4.916 4.740 0.000 0.000 0.261 24 N C 0.992 176.508 175.510 0.010 0.000 1.267 24 N CA 1.215 54.273 53.050 0.014 0.000 0.901 24 N CB 0.021 38.514 38.487 0.010 0.000 0.986 24 N HN 0.584 nan 8.380 nan 0.000 0.450 25 G N 0.046 108.852 108.800 0.010 0.000 2.498 25 G HA2 -0.314 3.646 3.960 0.000 0.000 0.251 25 G HA3 -0.314 3.646 3.960 0.000 0.000 0.251 25 G C 0.485 175.394 174.900 0.014 0.000 1.170 25 G CA 0.692 45.795 45.100 0.005 0.000 0.944 25 G HN 0.542 nan 8.290 nan 0.000 0.567 26 Q N 0.189 119.994 119.800 0.007 0.000 2.432 26 Q HA 0.206 4.546 4.340 0.000 0.000 0.205 26 Q C 2.132 178.167 176.000 0.058 0.000 0.945 26 Q CA 2.068 57.884 55.803 0.022 0.000 0.924 26 Q CB -0.018 28.718 28.738 -0.003 0.000 1.016 26 Q HN 0.640 nan 8.270 nan 0.000 0.503 27 E N -0.089 120.132 120.200 0.034 0.000 2.208 27 E HA -0.156 4.194 4.350 0.000 0.000 0.193 27 E C 1.486 178.171 176.600 0.142 0.000 0.988 27 E CA 1.053 57.494 56.400 0.068 0.000 0.828 27 E CB 0.016 29.713 29.700 -0.005 0.000 0.763 27 E HN 0.388 nan 8.360 nan 0.000 0.478 28 E N 0.876 121.126 120.200 0.083 0.000 2.047 28 E HA -0.174 4.176 4.350 0.000 0.000 0.191 28 E C 1.871 178.516 176.600 0.075 0.000 0.987 28 E CA 1.513 57.954 56.400 0.069 0.000 0.799 28 E CB -0.164 29.560 29.700 0.040 0.000 0.752 28 E HN 0.165 nan 8.360 nan 0.000 0.449 29 K N -0.968 119.479 120.400 0.077 0.000 2.097 29 K HA -0.165 4.155 4.320 0.000 0.000 0.205 29 K C 2.100 178.746 176.600 0.078 0.000 1.050 29 K CA 1.318 57.641 56.287 0.059 0.000 0.938 29 K CB -0.455 32.074 32.500 0.048 0.000 0.718 29 K HN 0.280 nan 8.250 nan 0.000 0.442 30 W N 1.238 122.506 121.300 -0.054 0.000 2.379 30 W HA -0.229 4.431 4.660 0.000 0.000 0.307 30 W C 2.014 178.494 176.519 -0.065 0.000 1.200 30 W CA 1.398 58.704 57.345 -0.065 0.000 1.297 30 W CB -0.478 28.936 29.460 -0.076 0.000 1.140 30 W HN 0.108 nan 8.180 nan 0.000 0.507 31 C N 0.089 119.465 119.300 0.126 0.000 2.413 31 C HA -0.205 4.255 4.460 0.000 0.000 0.277 31 C C 2.582 177.464 174.990 -0.180 0.000 1.265 31 C CA 1.604 60.579 59.018 -0.073 0.000 1.752 31 C CB -1.421 26.347 27.740 0.047 0.000 1.998 31 C HN 0.509 nan 8.230 nan 0.000 0.489 32 E N 0.886 121.028 120.200 -0.097 0.000 2.047 32 E HA -0.192 4.159 4.350 0.000 0.000 0.191 32 E C 2.065 178.583 176.600 -0.136 0.000 0.987 32 E CA 0.978 57.333 56.400 -0.076 0.000 0.799 32 E CB 0.022 29.705 29.700 -0.029 0.000 0.752 32 E HN 0.412 nan 8.360 nan 0.000 0.449 33 K N 0.487 120.765 120.400 -0.204 0.000 2.009 33 K HA -0.153 4.167 4.320 0.000 0.000 0.210 33 K C 2.102 178.517 176.600 -0.308 0.000 1.049 33 K CA 1.290 57.434 56.287 -0.237 0.000 0.929 33 K CB -0.816 31.517 32.500 -0.278 0.000 0.714 33 K HN 0.213 nan 8.250 nan 0.000 0.440 34 A N 1.031 123.513 122.820 -0.564 0.000 1.948 34 A HA -0.144 4.176 4.320 0.000 0.000 0.220 34 A C 2.527 180.036 177.584 -0.126 0.000 1.177 34 A CA 1.881 53.606 52.037 -0.520 0.000 0.636 34 A CB -0.625 17.771 19.000 -1.006 0.000 0.815 34 A HN 0.095 nan 8.150 nan 0.000 0.449 35 V N -0.174 119.676 119.914 -0.106 0.000 2.453 35 V HA -0.200 3.921 4.120 0.000 0.000 0.247 35 V C 2.378 178.482 176.094 0.016 0.000 1.048 35 V CA 2.068 64.387 62.300 0.032 0.000 1.049 35 V CB -0.568 31.301 31.823 0.076 0.000 0.672 35 V HN 0.518 nan 8.190 nan 0.000 0.457 36 K N 0.264 120.648 120.400 -0.027 0.000 2.097 36 K HA -0.130 4.190 4.320 0.000 0.000 0.206 36 K C 2.417 179.003 176.600 -0.024 0.000 1.049 36 K CA 1.675 57.949 56.287 -0.022 0.000 0.933 36 K CB -0.288 32.191 32.500 -0.035 0.000 0.717 36 K HN 0.423 nan 8.250 nan 0.000 0.442 37 S N 1.705 117.384 115.700 -0.035 0.000 2.359 37 S HA -0.163 4.307 4.470 0.000 0.000 0.224 37 S C 1.876 176.474 174.600 -0.004 0.000 1.035 37 S CA 1.095 59.285 58.200 -0.017 0.000 1.018 37 S CB -0.305 62.884 63.200 -0.018 0.000 0.876 37 S HN 0.174 nan 8.310 nan 0.000 0.448 38 L N 2.062 123.285 121.223 -0.001 0.000 2.017 38 L HA -0.050 4.290 4.340 0.000 0.000 0.208 38 L C 2.235 179.070 176.870 -0.058 0.000 1.073 38 L CA 1.556 56.356 54.840 -0.065 0.000 0.745 38 L CB -0.751 41.167 42.059 -0.234 0.000 0.894 38 L HN 0.139 nan 8.230 nan 0.000 0.432 39 V N -0.017 119.877 119.914 -0.033 0.000 2.295 39 V HA -0.337 3.784 4.120 0.000 0.000 0.246 39 V C 2.638 178.715 176.094 -0.029 0.000 1.049 39 V CA 2.127 64.409 62.300 -0.029 0.000 1.024 39 V CB -0.812 31.005 31.823 -0.010 0.000 0.648 39 V HN 0.552 nan 8.190 nan 0.000 0.447 40 K N 0.324 120.711 120.400 -0.021 0.000 2.074 40 K HA -0.270 4.050 4.320 0.000 0.000 0.209 40 K C 2.193 178.780 176.600 -0.021 0.000 1.048 40 K CA 1.945 58.221 56.287 -0.018 0.000 0.926 40 K CB -0.124 32.368 32.500 -0.013 0.000 0.713 40 K HN 0.447 nan 8.250 nan 0.000 0.444 41 K N 0.275 120.660 120.400 -0.024 0.000 2.103 41 K HA -0.026 4.294 4.320 0.000 0.000 0.204 41 K C 2.148 178.725 176.600 -0.038 0.000 1.052 41 K CA 0.990 57.262 56.287 -0.026 0.000 0.945 41 K CB 0.001 32.489 32.500 -0.021 0.000 0.722 41 K HN 0.159 nan 8.250 nan 0.000 0.443 42 L N 1.025 122.217 121.223 -0.050 0.000 2.156 42 L HA -0.115 4.225 4.340 0.000 0.000 0.208 42 L C 2.398 179.239 176.870 -0.049 0.000 1.095 42 L CA 1.007 55.812 54.840 -0.059 0.000 0.770 42 L CB -0.317 41.696 42.059 -0.077 0.000 0.914 42 L HN 0.143 nan 8.230 nan 0.000 0.439 43 K N 0.729 121.105 120.400 -0.041 0.000 2.009 43 K HA -0.218 4.102 4.320 0.000 0.000 0.210 43 K C 2.139 178.721 176.600 -0.030 0.000 1.049 43 K CA 1.656 57.923 56.287 -0.034 0.000 0.929 43 K CB -0.042 32.442 32.500 -0.027 0.000 0.714 43 K HN 0.237 nan 8.250 nan 0.000 0.440 44 K N -0.216 120.168 120.400 -0.027 0.000 2.074 44 K HA -0.155 4.166 4.320 0.000 0.000 0.209 44 K C 1.936 178.520 176.600 -0.027 0.000 1.048 44 K CA 2.014 58.287 56.287 -0.024 0.000 0.926 44 K CB -0.281 32.206 32.500 -0.021 0.000 0.713 44 K HN 0.358 nan 8.250 nan 0.000 0.444 45 T N -2.461 112.072 114.554 -0.035 0.000 3.144 45 T HA 0.200 4.550 4.350 0.000 0.000 0.249 45 T C 0.995 175.671 174.700 -0.039 0.000 1.089 45 T CA 0.159 62.236 62.100 -0.039 0.000 0.989 45 T CB 0.298 69.135 68.868 -0.051 0.000 0.992 45 T HN 0.334 nan 8.240 nan 0.000 0.540 46 G N 1.794 110.572 108.800 -0.037 0.000 2.338 46 G HA2 -0.259 3.701 3.960 0.000 0.000 0.296 46 G HA3 -0.259 3.701 3.960 0.000 0.000 0.296 46 G C 0.249 175.123 174.900 -0.043 0.000 1.040 46 G CA 0.454 45.532 45.100 -0.037 0.000 1.004 46 G HN 0.632 nan 8.290 nan 0.000 0.509 47 Q N -1.232 118.537 119.800 -0.053 0.000 2.164 47 Q HA 0.372 4.712 4.340 0.000 0.000 0.226 47 Q C 2.416 178.370 176.000 -0.078 0.000 0.813 47 Q CA -0.308 55.458 55.803 -0.063 0.000 0.978 47 Q CB 0.538 29.235 28.738 -0.068 0.000 1.149 47 Q HN 0.558 nan 8.270 nan 0.000 0.489 48 L N 1.151 122.331 121.223 -0.073 0.000 2.013 48 L HA -0.269 4.071 4.340 0.000 0.000 0.212 48 L C 1.581 178.390 176.870 -0.100 0.000 1.073 48 L CA 1.613 56.403 54.840 -0.085 0.000 0.753 48 L CB -0.051 41.969 42.059 -0.066 0.000 0.890 48 L HN 0.283 nan 8.230 nan 0.000 0.432 49 D N -0.198 120.152 120.400 -0.083 0.000 2.116 49 D HA -0.274 4.366 4.640 0.000 0.000 0.193 49 D C 1.875 178.109 176.300 -0.110 0.000 0.998 49 D CA 1.965 55.912 54.000 -0.089 0.000 0.836 49 D CB -0.215 40.545 40.800 -0.066 0.000 0.951 49 D HN 0.661 nan 8.370 nan 0.000 0.449 50 E N 0.660 120.801 120.200 -0.099 0.000 2.338 50 E HA -0.126 4.224 4.350 0.000 0.000 0.197 50 E C 2.184 178.694 176.600 -0.150 0.000 1.007 50 E CA 0.417 56.754 56.400 -0.106 0.000 0.849 50 E CB -0.181 29.475 29.700 -0.074 0.000 0.774 50 E HN 0.228 nan 8.360 nan 0.000 0.506 51 L N 1.150 122.268 121.223 -0.176 0.000 2.102 51 L HA -0.021 4.319 4.340 0.000 0.000 0.202 51 L C 2.303 178.969 176.870 -0.339 0.000 1.076 51 L CA 1.789 56.480 54.840 -0.248 0.000 0.761 51 L CB -0.500 41.418 42.059 -0.235 0.000 0.921 51 L HN 0.224 nan 8.230 nan 0.000 0.444 52 E N 0.300 120.326 120.200 -0.290 0.000 2.077 52 E HA -0.309 4.042 4.350 0.000 0.000 0.193 52 E C 2.167 178.558 176.600 -0.348 0.000 0.989 52 E CA 1.527 57.731 56.400 -0.326 0.000 0.800 52 E CB 0.064 29.639 29.700 -0.209 0.000 0.746 52 E HN 0.387 nan 8.360 nan 0.000 0.452 53 K N 0.205 120.451 120.400 -0.257 0.000 1.991 53 K HA -0.204 4.116 4.320 0.000 0.000 0.212 53 K C 2.102 178.528 176.600 -0.291 0.000 1.049 53 K CA 1.505 57.652 56.287 -0.233 0.000 0.932 53 K CB -0.292 32.112 32.500 -0.160 0.000 0.717 53 K HN 0.139 nan 8.250 nan 0.000 0.441 54 A N 1.518 124.179 122.820 -0.265 0.000 1.917 54 A HA -0.189 4.132 4.320 0.000 0.000 0.219 54 A C 2.081 179.468 177.584 -0.329 0.000 1.182 54 A CA 1.741 53.633 52.037 -0.241 0.000 0.633 54 A CB -0.642 18.264 19.000 -0.156 0.000 0.819 54 A HN 0.366 nan 8.150 nan 0.000 0.448 55 I N 0.645 120.926 120.570 -0.483 0.000 2.179 55 I HA -0.194 3.976 4.170 0.000 0.000 0.242 55 I C 2.797 178.287 176.117 -1.045 0.000 1.088 55 I CA 2.298 63.176 61.300 -0.704 0.000 1.357 55 I CB -2.001 35.368 38.000 -1.050 0.000 1.051 55 I HN 0.572 nan 8.210 nan 0.000 0.409 56 T N -2.317 111.603 114.554 -1.056 0.000 2.995 56 T HA -0.075 4.275 4.350 0.000 0.000 0.269 56 T C 1.560 175.923 174.700 -0.562 0.000 1.091 56 T CA 1.431 62.866 62.100 -1.109 0.000 1.128 56 T CB -0.712 67.828 68.868 -0.546 0.000 0.891 56 T HN 0.456 nan 8.240 nan 0.000 0.492 57 T N -1.876 112.413 114.554 -0.442 0.000 3.054 57 T HA 0.211 4.562 4.350 0.000 0.000 0.255 57 T C 0.733 175.208 174.700 -0.376 0.000 1.035 57 T CA 0.005 61.927 62.100 -0.296 0.000 0.941 57 T CB -0.304 68.432 68.868 -0.220 0.000 1.026 57 T HN 0.299 nan 8.240 nan 0.000 0.533 58 Q N 0.941 120.369 119.800 -0.620 0.000 2.436 58 Q HA -0.202 4.138 4.340 0.000 0.000 0.264 58 Q C -0.198 175.321 176.000 -0.802 0.000 1.093 58 Q CA 0.957 56.095 55.803 -1.109 0.000 0.994 58 Q CB -2.475 25.872 28.738 -0.651 0.000 1.434 58 Q HN 0.718 nan 8.270 nan 0.000 0.520 59 N N -0.413 117.998 118.700 -0.482 0.000 2.415 59 N HA 0.225 4.965 4.740 0.000 0.000 0.246 59 N C 0.773 176.214 175.510 -0.116 0.000 1.078 59 N CA 0.068 52.977 53.050 -0.236 0.000 0.942 59 N CB 0.837 39.233 38.487 -0.151 0.000 1.140 59 N HN 0.020 nan 8.380 nan 0.000 0.501 60 V N 2.793 122.697 119.914 -0.017 0.000 2.332 60 V HA -0.249 3.871 4.120 0.000 0.000 0.248 60 V C 1.843 178.044 176.094 0.177 0.000 1.055 60 V CA 1.801 64.197 62.300 0.159 0.000 1.038 60 V CB -0.814 31.110 31.823 0.168 0.000 0.651 60 V HN 0.890 nan 8.190 nan 0.000 0.450 61 N N 1.740 120.491 118.700 0.086 0.000 2.586 61 N HA -0.069 4.671 4.740 0.000 0.000 0.206 61 N C 0.523 176.091 175.510 0.096 0.000 1.377 61 N CA 0.749 53.845 53.050 0.077 0.000 0.871 61 N CB -0.574 37.931 38.487 0.030 0.000 1.107 61 N HN 0.676 nan 8.380 nan 0.000 0.462 62 T N -2.029 112.612 114.554 0.145 0.000 2.770 62 T HA 0.361 4.711 4.350 0.000 0.000 0.281 62 T C 0.323 175.147 174.700 0.207 0.000 0.981 62 T CA -0.586 61.575 62.100 0.101 0.000 0.955 62 T CB 0.858 69.731 68.868 0.008 0.000 1.060 62 T HN -0.036 nan 8.240 nan 0.000 0.531 63 K N -0.462 120.009 120.400 0.119 0.000 2.138 63 K HA 0.460 4.780 4.320 0.000 0.000 0.251 63 K C -0.128 176.603 176.600 0.218 0.000 1.015 63 K CA -0.644 55.741 56.287 0.164 0.000 0.917 63 K CB 0.154 32.705 32.500 0.086 0.000 1.021 63 K HN 0.670 nan 8.250 nan 0.000 0.485 64 C N 1.350 120.848 119.300 0.330 0.000 2.644 64 C HA 0.264 4.724 4.460 0.000 0.000 0.417 64 C C 0.499 175.551 174.990 0.103 0.000 1.304 64 C CA -0.462 58.755 59.018 0.332 0.000 2.035 64 C CB -0.883 27.150 27.740 0.489 0.000 2.673 64 C HN 0.532 nan 8.230 nan 0.000 0.602 65 I N 3.546 124.133 120.570 0.028 0.000 2.359 65 I HA 0.225 4.395 4.170 0.000 0.000 0.284 65 I C 0.262 176.370 176.117 -0.015 0.000 1.018 65 I CA 0.426 61.707 61.300 -0.031 0.000 1.173 65 I CB 0.862 38.817 38.000 -0.076 0.000 1.326 65 I HN 0.631 nan 8.210 nan 0.000 0.462 66 T N 6.615 121.121 114.554 -0.081 0.000 2.859 66 T HA 0.629 4.979 4.350 0.000 0.000 0.281 66 T C -0.456 174.190 174.700 -0.090 0.000 1.005 66 T CA -0.302 61.725 62.100 -0.122 0.000 1.025 66 T CB 1.748 70.400 68.868 -0.360 0.000 0.977 66 T HN 0.160 nan 8.240 nan 0.000 0.458 67 I N 3.935 124.482 120.570 -0.038 0.000 2.730 67 I HA 0.448 4.618 4.170 0.000 0.000 0.298 67 I C -2.439 173.681 176.117 0.006 0.000 1.089 67 I CA -2.646 58.650 61.300 -0.006 0.000 1.041 67 I CB 2.303 40.330 38.000 0.045 0.000 1.235 67 I HN 0.374 nan 8.210 nan 0.000 0.423 68 P HA 0.188 nan 4.420 nan 0.000 0.268 68 P C -1.366 175.966 177.300 0.053 0.000 1.205 68 P CA -0.315 62.794 63.100 0.014 0.000 0.771 68 P CB 0.310 32.016 31.700 0.011 0.000 0.858 69 R N 1.626 122.159 120.500 0.055 0.000 2.368 69 R HA 0.575 4.916 4.340 0.000 0.000 0.302 69 R C -0.032 176.306 176.300 0.063 0.000 1.002 69 R CA -0.472 55.677 56.100 0.082 0.000 0.929 69 R CB 0.654 30.992 30.300 0.062 0.000 1.073 69 R HN 0.496 nan 8.270 nan 0.000 0.464 70 S N 3.783 119.532 115.700 0.082 0.000 2.655 70 S HA 0.126 4.597 4.470 0.000 0.000 0.265 70 S C 1.249 175.878 174.600 0.049 0.000 1.240 70 S CA -1.002 57.236 58.200 0.063 0.000 0.986 70 S CB 0.678 63.923 63.200 0.075 0.000 0.985 70 S HN 0.597 nan 8.310 nan 0.000 0.562 71 L N 1.216 122.461 121.223 0.037 0.000 2.046 71 L HA -0.066 4.274 4.340 0.000 0.000 0.208 71 L C 1.946 178.833 176.870 0.027 0.000 1.077 71 L CA 2.337 57.191 54.840 0.024 0.000 0.747 71 L CB -1.739 40.332 42.059 0.021 0.000 0.896 71 L HN 0.957 nan 8.230 nan 0.000 0.432 72 D N -1.841 118.587 120.400 0.046 0.000 2.349 72 D HA 0.111 4.751 4.640 0.000 0.000 0.214 72 D C 1.483 177.843 176.300 0.101 0.000 1.063 72 D CA 0.766 54.800 54.000 0.056 0.000 0.847 72 D CB 0.159 40.991 40.800 0.053 0.000 0.933 72 D HN 0.320 nan 8.370 nan 0.000 0.513 73 G N 0.278 109.152 108.800 0.123 0.000 2.234 73 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 73 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 73 G C 0.425 175.496 174.900 0.284 0.000 0.987 73 G CA 0.166 45.425 45.100 0.266 0.000 0.625 73 G HN 0.489 nan 8.290 nan 0.000 0.532 74 R N -0.571 120.024 120.500 0.158 0.000 2.528 74 R HA 0.725 5.066 4.340 0.000 0.000 0.271 74 R C -0.372 175.986 176.300 0.097 0.000 1.056 74 R CA -0.566 55.597 56.100 0.105 0.000 1.117 74 R CB 1.241 31.584 30.300 0.070 0.000 1.085 74 R HN 0.290 nan 8.270 nan 0.000 0.530 75 L N 0.613 121.883 121.223 0.078 0.000 2.381 75 L HA 0.319 4.659 4.340 0.000 0.000 0.268 75 L C -1.086 175.832 176.870 0.080 0.000 0.997 75 L CA -0.286 54.602 54.840 0.080 0.000 0.818 75 L CB 2.022 44.132 42.059 0.084 0.000 1.310 75 L HN 0.560 nan 8.230 nan 0.000 0.416 76 Q N 3.204 123.053 119.800 0.083 0.000 2.316 76 Q HA 0.718 5.058 4.340 0.000 0.000 0.264 76 Q C -1.983 174.076 176.000 0.098 0.000 0.987 76 Q CA -0.763 55.104 55.803 0.106 0.000 0.852 76 Q CB 2.026 30.822 28.738 0.096 0.000 1.287 76 Q HN 0.614 nan 8.270 nan 0.000 0.448 77 V N 3.753 123.755 119.914 0.146 0.000 2.443 77 V HA 0.383 4.503 4.120 0.000 0.000 0.293 77 V C 0.272 176.473 176.094 0.178 0.000 1.021 77 V CA 0.239 62.565 62.300 0.044 0.000 0.848 77 V CB 0.754 32.448 31.823 -0.215 0.000 0.998 77 V HN 1.108 nan 8.190 nan 0.000 0.424 78 S N 3.849 119.611 115.700 0.104 0.000 4.118 78 S HA -0.323 4.147 4.470 0.000 0.000 0.624 78 S C 1.113 175.893 174.600 0.300 0.000 1.929 78 S CA 1.860 60.138 58.200 0.130 0.000 4.219 78 S CB -1.178 62.094 63.200 0.121 0.000 0.206 78 S HN 0.942 nan 8.310 nan 0.000 0.525 79 H N 0.896 120.053 119.070 0.146 0.000 2.648 79 H HA 0.331 4.888 4.556 0.001 0.000 0.265 79 H C 1.274 176.650 175.328 0.079 0.000 0.961 79 H CA 0.148 56.249 56.048 0.088 0.000 1.185 79 H CB 0.320 30.114 29.762 0.053 0.000 1.449 79 H HN 0.308 nan 8.280 nan 0.000 0.523 80 R N 1.927 122.576 120.500 0.248 0.000 2.459 80 R HA 0.226 4.566 4.340 0.000 0.000 0.281 80 R C -0.687 175.708 176.300 0.158 0.000 1.050 80 R CA -0.274 55.904 56.100 0.131 0.000 1.055 80 R CB 0.752 31.035 30.300 -0.029 0.000 1.045 80 R HN 0.048 nan 8.270 nan 0.000 0.495 81 K N 1.326 121.770 120.400 0.074 0.000 2.259 81 K HA 0.605 4.926 4.320 0.000 0.000 0.249 81 K C -0.672 175.947 176.600 0.032 0.000 0.942 81 K CA -0.820 55.507 56.287 0.068 0.000 0.816 81 K CB 2.320 34.848 32.500 0.046 0.000 1.155 81 K HN 0.840 nan 8.250 nan 0.000 0.428 82 G N 1.113 109.932 108.800 0.032 0.000 2.550 82 G HA2 0.336 4.296 3.960 0.000 0.000 0.293 82 G HA3 0.336 4.296 3.960 0.000 0.000 0.293 82 G C -1.620 173.256 174.900 -0.039 0.000 1.402 82 G CA -0.925 44.165 45.100 -0.018 0.000 0.784 82 G HN 0.358 nan 8.290 nan 0.000 0.482 83 L N 1.250 122.404 121.223 -0.116 0.000 2.326 83 L HA 0.277 4.617 4.340 0.000 0.000 0.278 83 L C -1.382 175.406 176.870 -0.136 0.000 1.092 83 L CA -1.694 53.035 54.840 -0.185 0.000 0.810 83 L CB 2.084 43.906 42.059 -0.395 0.000 1.153 83 L HN 0.334 nan 8.230 nan 0.000 0.439 84 P HA -0.207 nan 4.420 nan 0.000 0.214 84 P C 1.314 178.669 177.300 0.090 0.000 1.163 84 P CA 1.718 64.863 63.100 0.076 0.000 0.889 84 P CB -0.066 31.765 31.700 0.217 0.000 0.790 85 H N -2.005 116.978 119.070 -0.145 0.000 2.387 85 H HA -0.059 4.497 4.556 0.000 0.000 0.299 85 H C 1.618 176.791 175.328 -0.259 0.000 1.099 85 H CA 0.701 56.614 56.048 -0.225 0.000 1.315 85 H CB -1.257 28.188 29.762 -0.529 0.000 1.380 85 H HN -0.119 nan 8.280 nan 0.000 0.513 86 V N 1.354 120.853 119.914 -0.691 0.000 2.407 86 V HA -0.214 3.906 4.120 0.000 0.000 0.248 86 V C 2.573 178.493 176.094 -0.291 0.000 1.055 86 V CA 1.777 63.768 62.300 -0.514 0.000 1.049 86 V CB -0.435 31.092 31.823 -0.495 0.000 0.662 86 V HN 0.448 nan 8.190 nan 0.000 0.455 87 I N -1.208 119.177 120.570 -0.308 0.000 2.202 87 I HA -0.258 3.912 4.170 0.000 0.000 0.242 87 I C 2.281 178.103 176.117 -0.491 0.000 1.091 87 I CA 1.953 63.028 61.300 -0.375 0.000 1.368 87 I CB -0.351 37.332 38.000 -0.529 0.000 1.058 87 I HN 0.301 nan 8.210 nan 0.000 0.410 88 Y N -0.825 119.390 120.300 -0.141 0.000 2.475 88 Y HA -0.118 4.432 4.550 0.000 0.000 0.289 88 Y C 2.658 178.474 175.900 -0.139 0.000 1.121 88 Y CA 0.352 58.326 58.100 -0.211 0.000 1.257 88 Y CB -0.353 38.085 38.460 -0.038 0.000 1.026 88 Y HN 0.217 nan 8.280 nan 0.000 0.555 89 C N -0.247 119.056 119.300 0.006 0.000 2.467 89 C HA -0.080 4.380 4.460 0.000 0.000 0.279 89 C C 2.783 177.756 174.990 -0.028 0.000 1.347 89 C CA 0.754 59.769 59.018 -0.006 0.000 1.748 89 C CB -0.789 27.024 27.740 0.122 0.000 1.977 89 C HN 0.494 nan 8.230 nan 0.000 0.501 90 R N 0.508 120.985 120.500 -0.039 0.000 2.148 90 R HA -0.012 4.328 4.340 0.000 0.000 0.223 90 R C 2.036 178.273 176.300 -0.105 0.000 1.088 90 R CA 0.973 57.054 56.100 -0.032 0.000 0.985 90 R CB -0.244 30.014 30.300 -0.070 0.000 0.880 90 R HN 0.490 nan 8.270 nan 0.000 0.451 91 L N -0.372 120.721 121.223 -0.217 0.000 1.982 91 L HA -0.127 4.213 4.340 0.000 0.000 0.206 91 L C 1.647 178.326 176.870 -0.317 0.000 1.078 91 L CA 1.120 55.731 54.840 -0.382 0.000 0.749 91 L CB -0.279 41.308 42.059 -0.787 0.000 0.894 91 L HN 0.374 nan 8.230 nan 0.000 0.436 92 W N -0.472 120.809 121.300 -0.031 0.000 3.256 92 W HA 0.101 4.762 4.660 0.000 0.000 0.269 92 W C 2.060 178.451 176.519 -0.214 0.000 1.310 92 W CA -0.042 57.266 57.345 -0.063 0.000 1.673 92 W CB -0.199 29.228 29.460 -0.055 0.000 1.115 92 W HN 0.287 nan 8.180 nan 0.000 0.686 93 R N -1.608 118.755 120.500 -0.228 0.000 2.977 93 R HA 0.078 4.418 4.340 0.000 0.000 0.161 93 R C 0.115 175.999 176.300 -0.694 0.000 0.805 93 R CA 0.634 56.311 56.100 -0.706 0.000 1.044 93 R CB 0.025 29.397 30.300 -1.547 0.000 1.433 93 R HN -0.070 nan 8.270 nan 0.000 0.570 94 W N 4.104 125.399 121.300 -0.008 0.000 2.483 94 W HA 0.349 5.009 4.660 0.000 0.000 0.291 94 W C -2.087 174.382 176.519 -0.083 0.000 0.997 94 W CA -2.185 55.135 57.345 -0.042 0.000 1.591 94 W CB 1.035 30.457 29.460 -0.063 0.000 1.434 94 W HN 0.016 nan 8.180 nan 0.000 0.420 95 P HA -0.188 nan 4.420 nan 0.000 0.223 95 P C 0.927 178.213 177.300 -0.023 0.000 1.144 95 P CA 1.687 64.796 63.100 0.015 0.000 0.783 95 P CB 0.246 31.954 31.700 0.014 0.000 0.771 96 D N -1.248 119.134 120.400 -0.030 0.000 2.360 96 D HA -0.001 4.639 4.640 0.000 0.000 0.210 96 D C 0.930 176.961 176.300 -0.450 0.000 1.047 96 D CA -0.417 53.480 54.000 -0.172 0.000 0.854 96 D CB -0.729 40.004 40.800 -0.113 0.000 0.936 96 D HN 0.058 nan 8.370 nan 0.000 0.514 97 L N 1.976 123.056 121.223 -0.239 0.000 2.628 97 L HA -0.116 4.224 4.340 0.000 0.000 0.292 97 L C 1.051 177.694 176.870 -0.378 0.000 1.250 97 L CA 0.828 55.503 54.840 -0.275 0.000 0.892 97 L CB 0.279 42.307 42.059 -0.050 0.000 1.138 97 L HN 0.023 nan 8.230 nan 0.000 0.502 98 H N 1.745 120.761 119.070 -0.089 0.000 2.393 98 H HA 0.316 4.872 4.556 0.000 0.000 0.301 98 H C 0.524 175.768 175.328 -0.140 0.000 1.019 98 H CA 0.822 56.809 56.048 -0.102 0.000 1.311 98 H CB 0.264 29.973 29.762 -0.088 0.000 1.475 98 H HN 0.704 nan 8.280 nan 0.000 0.572 99 S N -0.334 115.329 115.700 -0.061 0.000 2.671 99 S HA 0.155 4.625 4.470 0.000 0.000 0.277 99 S C 0.474 174.898 174.600 -0.294 0.000 1.165 99 S CA -0.544 57.525 58.200 -0.217 0.000 0.822 99 S CB 1.457 64.463 63.200 -0.324 0.000 1.150 99 S HN 0.501 nan 8.310 nan 0.000 0.479 100 H N -0.779 118.122 119.070 -0.282 0.000 2.545 100 H HA 0.170 4.726 4.556 0.000 0.000 0.282 100 H C 1.181 176.476 175.328 -0.055 0.000 1.020 100 H CA 1.701 57.597 56.048 -0.252 0.000 1.243 100 H CB -0.833 28.791 29.762 -0.230 0.000 1.377 100 H HN 0.796 nan 8.280 nan 0.000 0.581 101 H N 0.266 119.117 119.070 -0.366 0.000 2.555 101 H HA 0.035 4.591 4.556 0.000 0.000 0.269 101 H C 1.005 176.285 175.328 -0.079 0.000 0.988 101 H CA 0.633 56.584 56.048 -0.163 0.000 1.178 101 H CB 0.384 30.016 29.762 -0.216 0.000 1.373 101 H HN 0.637 nan 8.280 nan 0.000 0.588 102 E N 0.254 120.450 120.200 -0.006 0.000 2.474 102 E HA 0.054 4.404 4.350 0.000 0.000 0.195 102 E C -0.578 175.979 176.600 -0.072 0.000 1.039 102 E CA -0.070 56.292 56.400 -0.062 0.000 0.881 102 E CB 0.729 30.349 29.700 -0.134 0.000 0.970 102 E HN 0.137 nan 8.360 nan 0.000 0.486 103 L N 1.037 122.273 121.223 0.022 0.000 2.317 103 L HA 0.378 4.718 4.340 0.000 0.000 0.281 103 L C -0.414 176.614 176.870 0.264 0.000 1.024 103 L CA -0.485 54.428 54.840 0.121 0.000 0.810 103 L CB 1.351 43.471 42.059 0.101 0.000 1.240 103 L HN -0.209 nan 8.230 nan 0.000 0.427 104 R N 2.212 122.891 120.500 0.299 0.000 2.483 104 R HA 0.725 5.065 4.340 0.000 0.000 0.303 104 R C -0.730 175.740 176.300 0.283 0.000 0.987 104 R CA -0.498 55.762 56.100 0.267 0.000 0.881 104 R CB 1.676 32.065 30.300 0.148 0.000 1.177 104 R HN 0.727 nan 8.270 nan 0.000 0.451 105 A N 4.705 127.658 122.820 0.222 0.000 2.425 105 A HA 0.361 4.682 4.320 0.000 0.000 0.249 105 A C 0.192 177.733 177.584 -0.072 0.000 1.084 105 A CA -0.132 51.825 52.037 -0.133 0.000 0.781 105 A CB 0.206 19.087 19.000 -0.198 0.000 1.019 105 A HN 0.736 nan 8.150 nan 0.000 0.490 106 M N 0.875 120.402 119.600 -0.122 0.000 2.114 106 M HA 0.126 4.606 4.480 0.000 0.000 0.293 106 M C 1.023 177.258 176.300 -0.107 0.000 1.201 106 M CA 0.131 55.390 55.300 -0.069 0.000 1.107 106 M CB 0.274 32.843 32.600 -0.052 0.000 1.405 106 M HN 0.853 nan 8.290 nan 0.000 0.486 107 E N 0.657 120.810 120.200 -0.079 0.000 2.208 107 E HA -0.130 4.220 4.350 0.000 0.000 0.193 107 E C 1.799 178.325 176.600 -0.123 0.000 0.988 107 E CA 0.872 57.221 56.400 -0.084 0.000 0.828 107 E CB -0.257 29.411 29.700 -0.054 0.000 0.763 107 E HN 0.636 nan 8.360 nan 0.000 0.478 108 L N -0.693 120.437 121.223 -0.154 0.000 2.376 108 L HA 0.145 4.485 4.340 0.000 0.000 0.219 108 L C 1.143 177.845 176.870 -0.280 0.000 1.133 108 L CA 0.100 54.827 54.840 -0.189 0.000 0.816 108 L CB -0.207 41.743 42.059 -0.181 0.000 0.933 108 L HN 0.014 nan 8.230 nan 0.000 0.449 109 C N 2.005 121.102 119.300 -0.339 0.000 2.555 109 C HA 0.130 4.590 4.460 0.000 0.000 0.385 109 C C 1.735 176.608 174.990 -0.195 0.000 1.296 109 C CA -0.250 58.573 59.018 -0.325 0.000 1.757 109 C CB -0.077 27.469 27.740 -0.322 0.000 2.445 109 C HN 0.557 nan 8.230 nan 0.000 0.571 110 E N 2.631 122.712 120.200 -0.199 0.000 2.190 110 E HA 0.002 4.353 4.350 0.000 0.000 0.191 110 E C 0.179 176.470 176.600 -0.516 0.000 0.978 110 E CA 1.126 57.278 56.400 -0.412 0.000 0.839 110 E CB 0.150 29.461 29.700 -0.647 0.000 0.787 110 E HN 0.855 nan 8.360 nan 0.000 0.473 111 F N 0.826 120.792 119.950 0.027 0.000 2.925 111 F HA 0.340 4.867 4.527 0.000 0.000 0.302 111 F C 0.506 176.355 175.800 0.082 0.000 1.189 111 F CA -0.734 57.296 58.000 0.049 0.000 1.346 111 F CB 0.231 39.274 39.000 0.071 0.000 0.954 111 F HN -0.164 nan 8.300 nan 0.000 0.506 112 A N 0.193 123.096 122.820 0.138 0.000 2.561 112 A HA -0.047 4.273 4.320 0.000 0.000 0.234 112 A C 1.226 178.933 177.584 0.204 0.000 1.055 112 A CA -0.176 51.960 52.037 0.164 0.000 0.756 112 A CB -0.094 18.933 19.000 0.046 0.000 0.986 112 A HN 0.572 nan 8.150 nan 0.000 0.505 113 F N 2.246 122.250 119.950 0.089 0.000 2.161 113 F HA -0.209 4.318 4.527 0.000 0.000 0.300 113 F C 1.778 177.559 175.800 -0.031 0.000 1.089 113 F CA 2.387 60.329 58.000 -0.096 0.000 1.282 113 F CB -0.174 38.456 39.000 -0.616 0.000 1.010 113 F HN 0.726 nan 8.300 nan 0.000 0.485 114 N N -0.192 118.578 118.700 0.117 0.000 2.519 114 N HA -0.135 4.605 4.740 0.000 0.000 0.186 114 N C 1.516 177.001 175.510 -0.041 0.000 1.062 114 N CA 1.027 54.110 53.050 0.055 0.000 0.910 114 N CB -0.205 38.382 38.487 0.167 0.000 0.958 114 N HN 0.379 nan 8.380 nan 0.000 0.445 115 M N -0.343 119.223 119.600 -0.057 0.000 2.514 115 M HA 0.100 4.580 4.480 0.000 0.000 0.258 115 M C 0.036 176.280 176.300 -0.093 0.000 1.119 115 M CA 0.357 55.621 55.300 -0.060 0.000 1.111 115 M CB 0.334 32.907 32.600 -0.045 0.000 1.390 115 M HN -0.066 nan 8.290 nan 0.000 0.475 116 K N 0.892 121.188 120.400 -0.172 0.000 3.117 116 K HA -0.161 4.159 4.320 0.000 0.000 0.269 116 K C -0.404 176.146 176.600 -0.084 0.000 1.098 116 K CA 0.580 56.757 56.287 -0.184 0.000 0.785 116 K CB -1.454 30.955 32.500 -0.152 0.000 1.242 116 K HN 0.411 nan 8.250 nan 0.000 0.491 117 K N 0.109 120.495 120.400 -0.024 0.000 2.525 117 K HA 0.067 4.388 4.320 0.000 0.000 0.262 117 K C 0.698 177.326 176.600 0.047 0.000 1.049 117 K CA -0.123 56.192 56.287 0.046 0.000 0.961 117 K CB 0.223 32.814 32.500 0.152 0.000 1.258 117 K HN 0.005 nan 8.250 nan 0.000 0.501 118 D N 0.389 120.837 120.400 0.079 0.000 2.333 118 D HA -0.002 4.638 4.640 0.000 0.000 0.208 118 D C -0.341 175.984 176.300 0.041 0.000 0.984 118 D CA 0.991 55.020 54.000 0.048 0.000 0.873 118 D CB 0.372 41.197 40.800 0.042 0.000 0.935 118 D HN 0.208 nan 8.370 nan 0.000 0.521 119 E N 0.157 120.400 120.200 0.072 0.000 2.256 119 E HA 0.441 4.791 4.350 0.000 0.000 0.267 119 E C -0.802 175.857 176.600 0.099 0.000 0.892 119 E CA -0.781 55.614 56.400 -0.008 0.000 0.775 119 E CB 2.929 32.463 29.700 -0.277 0.000 1.207 119 E HN -0.221 nan 8.360 nan 0.000 0.420 120 V N 1.254 121.226 119.914 0.097 0.000 2.555 120 V HA 0.223 4.343 4.120 0.000 0.000 0.302 120 V C -0.061 176.162 176.094 0.214 0.000 1.038 120 V CA -0.931 61.496 62.300 0.210 0.000 0.887 120 V CB 2.008 33.996 31.823 0.275 0.000 0.991 120 V HN 0.853 nan 8.190 nan 0.000 0.434 121 C N 5.620 125.117 119.300 0.328 0.000 2.347 121 C HA 0.594 5.055 4.460 0.000 0.000 0.353 121 C C 1.207 176.446 174.990 0.416 0.000 1.273 121 C CA 0.061 59.283 59.018 0.340 0.000 1.861 121 C CB 0.004 28.002 27.740 0.429 0.000 2.420 121 C HN 0.884 nan 8.230 nan 0.000 0.542 122 V N 3.917 124.006 119.914 0.292 0.000 3.176 122 V HA 0.290 4.410 4.120 0.000 0.000 0.332 122 V C 0.780 177.017 176.094 0.240 0.000 1.414 122 V CA -0.176 62.309 62.300 0.308 0.000 1.133 122 V CB -1.040 30.929 31.823 0.244 0.000 1.088 122 V HN 0.891 nan 8.190 nan 0.000 0.473 123 N N 3.900 122.692 118.700 0.155 0.000 2.429 123 N HA 0.119 4.859 4.740 0.000 0.000 0.271 123 N C -0.937 174.640 175.510 0.111 0.000 1.272 123 N CA -1.051 51.976 53.050 -0.038 0.000 0.921 123 N CB 1.680 39.872 38.487 -0.491 0.000 1.128 123 N HN 0.267 nan 8.380 nan 0.000 0.481 124 P HA -0.136 nan 4.420 nan 0.000 0.225 124 P C 0.211 177.350 177.300 -0.270 0.000 1.148 124 P CA 1.238 64.304 63.100 -0.057 0.000 0.779 124 P CB -0.060 31.559 31.700 -0.135 0.000 0.780 125 Y N -1.623 118.735 120.300 0.096 0.000 2.532 125 Y HA 0.137 4.687 4.550 0.000 0.000 0.283 125 Y C 2.005 178.074 175.900 0.283 0.000 1.181 125 Y CA 0.192 58.370 58.100 0.129 0.000 1.256 125 Y CB -0.538 37.938 38.460 0.027 0.000 1.112 125 Y HN 0.189 nan 8.280 nan 0.000 0.521 126 H N -1.961 117.240 119.070 0.219 0.000 2.652 126 H HA 0.162 4.718 4.556 0.000 0.000 0.274 126 H C -0.750 174.502 175.328 -0.127 0.000 1.021 126 H CA -0.130 55.939 56.048 0.035 0.000 1.187 126 H CB 0.576 30.299 29.762 -0.064 0.000 1.505 126 H HN 0.117 nan 8.280 nan 0.000 0.530 127 Y N 0.851 121.349 120.300 0.329 0.000 2.499 127 Y HA 0.280 4.831 4.550 0.000 0.000 0.347 127 Y C -0.368 175.755 175.900 0.373 0.000 0.987 127 Y CA -1.135 57.155 58.100 0.317 0.000 1.044 127 Y CB 1.624 40.292 38.460 0.346 0.000 1.245 127 Y HN 0.023 nan 8.280 nan 0.000 0.461 128 Q N 1.667 121.711 119.800 0.407 0.000 2.348 128 Q HA 0.582 4.922 4.340 0.000 0.000 0.271 128 Q C -0.985 175.037 176.000 0.036 0.000 1.067 128 Q CA -1.320 54.661 55.803 0.295 0.000 0.839 128 Q CB 2.692 31.542 28.738 0.187 0.000 1.354 128 Q HN 0.530 nan 8.270 nan 0.000 0.447 129 R N 1.263 121.576 120.500 -0.311 0.000 2.265 129 R HA 0.383 4.723 4.340 0.000 0.000 0.319 129 R C -1.114 175.021 176.300 -0.274 0.000 1.006 129 R CA -0.342 55.409 56.100 -0.583 0.000 0.880 129 R CB 0.836 30.331 30.300 -1.342 0.000 1.077 129 R HN 0.478 nan 8.270 nan 0.000 0.454 130 V N 4.129 123.940 119.914 -0.172 0.000 2.465 130 V HA 0.058 4.178 4.120 0.000 0.000 0.279 130 V C 0.893 176.927 176.094 -0.100 0.000 1.045 130 V CA -0.285 61.962 62.300 -0.089 0.000 0.938 130 V CB 1.410 33.215 31.823 -0.029 0.000 0.986 130 V HN 0.818 nan 8.190 nan 0.000 0.467 131 E N 2.856 123.013 120.200 -0.071 0.000 2.405 131 E HA 0.041 4.391 4.350 0.000 0.000 0.194 131 E C 0.857 177.434 176.600 -0.039 0.000 1.149 131 E CA 0.610 56.975 56.400 -0.058 0.000 0.933 131 E CB -0.778 28.899 29.700 -0.038 0.000 1.028 131 E HN 0.924 nan 8.360 nan 0.000 0.487 132 T N 0.000 114.532 114.554 -0.037 0.000 3.816 132 T HA 0.000 4.350 4.350 0.000 0.000 0.228 132 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 132 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 132 T HN 0.000 nan 8.240 nan 0.000 0.658