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 1gjy_1_A DATA FIRST_RESID 32 DATA SEQUENCE MDPLYGYFAS VAGQDGQIDA DELQRCLTQS GIAGGYKPFN LETCRLMVSM DATA SEQUENCE LDRDMSGTMG FNEFKELWAV LNGWRQHFIS FDSDRSGTVD PQELQKALTT DATA SEQUENCE MGFRLNPQTV NSIAKRYSTS GKITFDDYIA CCVKLRALTD SFRRRDSAQQ DATA SEQUENCE GMVNFSYDDF IQCVMTV 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 32 M HA 0.000 nan 4.480 nan 0.000 0.227 32 M C 0.000 176.318 176.300 0.030 0.000 1.140 32 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 32 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 33 D N 4.718 125.171 120.400 0.087 0.000 2.198 33 D HA 0.570 3.470 4.640 -2.900 0.000 0.245 33 D C -1.317 175.073 176.300 0.150 0.000 1.079 33 D CA -1.344 52.749 54.000 0.155 0.000 0.854 33 D CB 1.953 42.961 40.800 0.348 0.000 1.148 33 D HN 0.256 nan 8.370 nan 0.000 0.456 34 P HA -0.163 nan 4.420 nan 0.000 0.218 34 P C 1.315 178.609 177.300 -0.009 0.000 1.146 34 P CA 0.960 64.058 63.100 -0.004 0.000 0.813 34 P CB 0.206 31.884 31.700 -0.036 0.000 0.778 35 L N -2.650 118.637 121.223 0.107 0.000 2.395 35 L HA -0.112 2.488 4.340 -2.900 0.000 0.218 35 L C 2.650 179.853 176.870 0.554 0.000 1.130 35 L CA 0.655 55.671 54.840 0.293 0.000 0.826 35 L CB -0.911 41.227 42.059 0.132 0.000 0.941 35 L HN -0.079 nan 8.230 nan 0.000 0.451 36 Y N 1.542 122.007 120.300 0.275 0.000 2.114 36 Y HA -0.230 2.591 4.550 -2.881 0.000 0.282 36 Y C 2.327 178.205 175.900 -0.038 0.000 1.165 36 Y CA 1.380 59.418 58.100 -0.105 0.000 1.148 36 Y CB -0.801 37.413 38.460 -0.409 0.000 0.972 36 Y HN 0.097 nan 8.280 nan 0.000 0.504 37 G N -1.210 107.328 108.800 -0.436 0.000 2.469 37 G HA2 -0.331 1.889 3.960 -2.900 0.000 0.220 37 G HA3 -0.331 1.889 3.960 -2.900 0.000 0.220 37 G C 1.472 176.139 174.900 -0.389 0.000 1.136 37 G CA 1.335 46.122 45.100 -0.522 0.000 0.759 37 G HN 0.572 nan 8.290 nan 0.000 0.562 38 Y N -1.008 119.286 120.300 -0.010 0.000 2.184 38 Y HA 0.078 4.647 4.550 0.032 0.000 0.290 38 Y C 2.447 178.317 175.900 -0.051 0.000 1.129 38 Y CA 0.759 58.876 58.100 0.027 0.000 1.144 38 Y CB -0.552 38.017 38.460 0.182 0.000 0.995 38 Y HN 0.166 nan 8.280 nan 0.000 0.513 39 F N 0.841 120.805 119.950 0.024 0.000 2.069 39 F HA -0.279 2.492 4.527 -2.927 0.000 0.298 39 F C 2.453 178.145 175.800 -0.179 0.000 1.113 39 F CA 1.428 59.360 58.000 -0.113 0.000 1.214 39 F CB -0.671 38.475 39.000 0.243 0.000 0.978 39 F HN 0.003 nan 8.300 nan 0.000 0.474 40 A N -0.886 121.810 122.820 -0.207 0.000 1.948 40 A HA -0.238 2.343 4.320 -2.900 0.000 0.220 40 A C 2.354 179.798 177.584 -0.233 0.000 1.177 40 A CA 2.135 53.983 52.037 -0.315 0.000 0.636 40 A CB -1.356 17.176 19.000 -0.779 0.000 0.815 40 A HN 0.445 nan 8.150 nan 0.000 0.449 41 S N -1.303 114.269 115.700 -0.213 0.000 2.383 41 S HA -0.127 2.603 4.470 -2.900 0.000 0.229 41 S C 1.876 176.390 174.600 -0.143 0.000 1.030 41 S CA 1.850 59.967 58.200 -0.138 0.000 1.002 41 S CB -0.310 62.850 63.200 -0.065 0.000 0.829 41 S HN 0.950 nan 8.310 nan 0.000 0.467 42 V N -1.858 117.923 119.914 -0.220 0.000 3.307 42 V HA 0.569 2.949 4.120 -2.900 0.000 0.244 42 V C 0.866 176.774 176.094 -0.311 0.000 1.196 42 V CA 0.168 62.329 62.300 -0.231 0.000 1.132 42 V CB -0.946 30.742 31.823 -0.224 0.000 0.875 42 V HN 0.321 nan 8.190 nan 0.000 0.468 43 A N 1.428 123.937 122.820 -0.519 0.000 2.586 43 A HA 0.515 3.096 4.320 -2.900 0.000 0.231 43 A C 0.925 178.373 177.584 -0.227 0.000 1.055 43 A CA 0.821 52.538 52.037 -0.535 0.000 0.756 43 A CB -0.614 17.928 19.000 -0.763 0.000 0.988 43 A HN 0.978 nan 8.150 nan 0.000 0.509 44 G N -0.299 108.414 108.800 -0.145 0.000 2.532 44 G HA2 0.397 2.617 3.960 -2.900 0.000 0.291 44 G HA3 0.397 2.617 3.960 -2.900 0.000 0.291 44 G C 0.985 175.873 174.900 -0.020 0.000 1.349 44 G CA 0.438 45.497 45.100 -0.068 0.000 1.038 44 G HN 0.994 nan 8.290 nan 0.000 0.518 45 Q N 0.230 120.027 119.800 -0.006 0.000 2.084 45 Q HA -0.273 2.327 4.340 -2.900 0.000 0.215 45 Q C 1.109 177.131 176.000 0.037 0.000 1.020 45 Q CA 2.510 58.321 55.803 0.013 0.000 0.887 45 Q CB -1.081 27.663 28.738 0.010 0.000 0.975 45 Q HN 0.584 nan 8.270 nan 0.000 0.413 46 D N -0.413 120.014 120.400 0.045 0.000 2.352 46 D HA 0.277 3.177 4.640 -2.900 0.000 0.236 46 D C 0.644 177.014 176.300 0.117 0.000 1.148 46 D CA 0.397 54.438 54.000 0.067 0.000 0.844 46 D CB -0.491 40.342 40.800 0.055 0.000 0.933 46 D HN 0.615 nan 8.370 nan 0.000 0.507 47 G N 0.597 109.486 108.800 0.149 0.000 2.371 47 G HA2 -0.263 1.957 3.960 -2.900 0.000 0.299 47 G HA3 -0.263 1.957 3.960 -2.900 0.000 0.299 47 G C -0.399 174.735 174.900 0.390 0.000 1.014 47 G CA -0.041 45.252 45.100 0.322 0.000 1.097 47 G HN 0.386 nan 8.290 nan 0.000 0.512 48 Q N -0.692 119.229 119.800 0.202 0.000 2.331 48 Q HA 0.618 3.218 4.340 -2.900 0.000 0.272 48 Q C 0.313 176.331 176.000 0.031 0.000 1.062 48 Q CA -0.685 55.234 55.803 0.195 0.000 0.806 48 Q CB 2.449 31.258 28.738 0.118 0.000 1.312 48 Q HN 0.817 nan 8.270 nan 0.000 0.431 49 I N -1.083 119.511 120.570 0.039 0.000 2.569 49 I HA 0.587 3.017 4.170 -2.900 0.000 0.296 49 I C -0.179 175.937 176.117 -0.003 0.000 1.028 49 I CA -0.990 60.255 61.300 -0.092 0.000 1.082 49 I CB 1.814 39.658 38.000 -0.261 0.000 1.264 49 I HN 0.397 nan 8.210 nan 0.000 0.429 50 D N 4.667 125.053 120.400 -0.024 0.000 2.529 50 D HA 0.463 3.363 4.640 -2.900 0.000 0.273 50 D C 1.187 177.489 176.300 0.003 0.000 1.197 50 D CA -0.276 53.724 54.000 0.001 0.000 1.070 50 D CB 1.074 41.871 40.800 -0.004 0.000 1.134 50 D HN 0.648 nan 8.370 nan 0.000 0.590 51 A N -0.342 122.485 122.820 0.011 0.000 1.917 51 A HA -0.246 2.334 4.320 -2.900 0.000 0.219 51 A C 1.838 179.430 177.584 0.013 0.000 1.182 51 A CA 2.051 54.097 52.037 0.015 0.000 0.633 51 A CB -0.944 18.064 19.000 0.014 0.000 0.819 51 A HN 0.685 nan 8.150 nan 0.000 0.448 52 D N -0.731 119.671 120.400 0.004 0.000 2.117 52 D HA -0.118 2.782 4.640 -2.900 0.000 0.198 52 D C 1.915 178.209 176.300 -0.009 0.000 0.982 52 D CA 1.440 55.442 54.000 0.003 0.000 0.828 52 D CB -0.084 40.715 40.800 -0.003 0.000 0.967 52 D HN 0.639 nan 8.370 nan 0.000 0.464 53 E N -0.030 120.146 120.200 -0.039 0.000 2.152 53 E HA -0.135 2.475 4.350 -2.900 0.000 0.192 53 E C 1.987 178.537 176.600 -0.084 0.000 0.983 53 E CA 0.174 56.524 56.400 -0.083 0.000 0.818 53 E CB 0.016 29.629 29.700 -0.145 0.000 0.758 53 E HN 0.133 nan 8.360 nan 0.000 0.467 54 L N 1.070 122.269 121.223 -0.040 0.000 2.093 54 L HA -0.182 2.418 4.340 -2.900 0.000 0.208 54 L C 2.208 179.127 176.870 0.082 0.000 1.085 54 L CA 1.772 56.623 54.840 0.019 0.000 0.755 54 L CB -0.319 41.787 42.059 0.078 0.000 0.904 54 L HN 0.072 nan 8.230 nan 0.000 0.435 55 Q N -0.182 119.658 119.800 0.066 0.000 2.124 55 Q HA -0.205 2.395 4.340 -2.900 0.000 0.202 55 Q C 2.246 178.312 176.000 0.110 0.000 0.977 55 Q CA 1.705 57.571 55.803 0.105 0.000 0.850 55 Q CB 0.020 28.808 28.738 0.083 0.000 0.901 55 Q HN 0.600 nan 8.270 nan 0.000 0.429 56 R N -0.461 120.074 120.500 0.058 0.000 2.115 56 R HA -0.070 2.530 4.340 -2.900 0.000 0.226 56 R C 2.535 178.872 176.300 0.062 0.000 1.100 56 R CA 1.304 57.433 56.100 0.048 0.000 0.980 56 R CB -0.366 29.939 30.300 0.009 0.000 0.875 56 R HN 0.437 nan 8.270 nan 0.000 0.445 57 C N -0.564 118.766 119.300 0.051 0.000 2.533 57 C HA 0.257 2.977 4.460 -2.900 0.000 0.272 57 C C 2.438 177.565 174.990 0.229 0.000 1.371 57 C CA -0.446 58.630 59.018 0.096 0.000 1.758 57 C CB -1.013 26.713 27.740 -0.024 0.000 1.972 57 C HN 0.261 nan 8.230 nan 0.000 0.522 58 L N 1.571 122.979 121.223 0.309 0.000 2.093 58 L HA -0.099 2.501 4.340 -2.900 0.000 0.208 58 L C 2.968 179.990 176.870 0.254 0.000 1.085 58 L CA 1.770 56.843 54.840 0.388 0.000 0.755 58 L CB -0.846 41.433 42.059 0.367 0.000 0.904 58 L HN 0.350 nan 8.230 nan 0.000 0.435 59 T N -0.994 113.675 114.554 0.192 0.000 2.643 59 T HA -0.254 2.356 4.350 -2.900 0.000 0.264 59 T C 1.862 176.600 174.700 0.063 0.000 1.045 59 T CA 1.342 63.517 62.100 0.126 0.000 1.155 59 T CB -0.183 68.749 68.868 0.106 0.000 0.863 59 T HN 0.324 nan 8.240 nan 0.000 0.420 60 Q N 0.724 120.548 119.800 0.039 0.000 2.133 60 Q HA -0.158 2.442 4.340 -2.900 0.000 0.208 60 Q C 2.604 178.481 176.000 -0.205 0.000 0.991 60 Q CA 1.853 57.662 55.803 0.009 0.000 0.867 60 Q CB -0.283 28.515 28.738 0.100 0.000 0.911 60 Q HN 0.644 nan 8.270 nan 0.000 0.417 61 S N -0.991 114.415 115.700 -0.490 0.000 2.474 61 S HA -0.027 2.703 4.470 -2.900 0.000 0.235 61 S C 1.424 175.976 174.600 -0.080 0.000 0.997 61 S CA 0.764 58.485 58.200 -0.799 0.000 0.949 61 S CB -0.184 62.830 63.200 -0.311 0.000 0.766 61 S HN 0.574 nan 8.310 nan 0.000 0.517 62 G N 1.126 109.943 108.800 0.029 0.000 2.221 62 G HA2 -0.258 1.963 3.960 -2.900 0.000 0.265 62 G HA3 -0.258 1.963 3.960 -2.900 0.000 0.265 62 G C 0.351 175.323 174.900 0.120 0.000 1.041 62 G CA 0.426 45.575 45.100 0.083 0.000 0.807 62 G HN 0.627 nan 8.290 nan 0.000 0.502 63 I N -0.428 120.229 120.570 0.145 0.000 2.439 63 I HA 0.060 2.490 4.170 -2.900 0.000 0.251 63 I C 2.750 178.894 176.117 0.045 0.000 1.139 63 I CA 1.696 63.015 61.300 0.032 0.000 1.438 63 I CB -0.179 37.673 38.000 -0.246 0.000 1.085 63 I HN 0.377 nan 8.210 nan 0.000 0.427 64 A N 0.796 123.652 122.820 0.060 0.000 1.940 64 A HA -0.110 2.471 4.320 -2.900 0.000 0.219 64 A C 1.833 179.360 177.584 -0.095 0.000 1.176 64 A CA 1.215 53.250 52.037 -0.003 0.000 0.631 64 A CB -1.348 17.604 19.000 -0.080 0.000 0.814 64 A HN 0.681 nan 8.150 nan 0.000 0.446 65 G N -2.141 106.616 108.800 -0.073 0.000 2.393 65 G HA2 0.160 2.380 3.960 -2.900 0.000 0.299 65 G HA3 0.160 2.380 3.960 -2.900 0.000 0.299 65 G C 1.369 176.124 174.900 -0.242 0.000 0.990 65 G CA 1.231 46.263 45.100 -0.114 0.000 1.118 65 G HN 2.102 nan 8.290 nan 0.000 0.513 66 G N -1.167 107.501 108.800 -0.219 0.000 2.905 66 G HA2 -0.110 2.110 3.960 -2.900 0.000 0.199 66 G HA3 -0.110 2.110 3.960 -2.900 0.000 0.199 66 G C 0.618 175.372 174.900 -0.245 0.000 1.370 66 G CA 0.209 45.143 45.100 -0.276 0.000 0.966 66 G HN 1.041 nan 8.290 nan 0.000 0.522 67 Y N 2.168 122.320 120.300 -0.247 0.000 2.469 67 Y HA 0.457 3.266 4.550 -2.902 0.000 0.353 67 Y C 1.531 177.323 175.900 -0.180 0.000 1.269 67 Y CA 0.319 58.250 58.100 -0.282 0.000 1.504 67 Y CB 0.285 38.353 38.460 -0.653 0.000 1.369 67 Y HN 0.244 nan 8.280 nan 0.000 0.654 68 K N 1.930 122.377 120.400 0.077 0.000 2.258 68 K HA 0.181 2.761 4.320 -2.900 0.000 0.264 68 K C -2.364 174.197 176.600 -0.066 0.000 1.007 68 K CA -1.487 54.808 56.287 0.014 0.000 0.941 68 K CB -0.205 32.314 32.500 0.030 0.000 0.966 68 K HN 0.317 nan 8.250 nan 0.000 0.480 69 P HA 0.013 nan 4.420 nan 0.000 0.271 69 P C -0.714 176.553 177.300 -0.055 0.000 1.218 69 P CA -0.063 63.001 63.100 -0.060 0.000 0.780 69 P CB 0.296 32.015 31.700 0.031 0.000 0.901 70 F N 1.255 121.253 119.950 0.080 0.000 2.553 70 F HA 0.081 2.862 4.527 -2.911 0.000 0.356 70 F C 1.599 177.419 175.800 0.032 0.000 1.142 70 F CA 0.224 58.246 58.000 0.037 0.000 1.322 70 F CB -0.208 38.801 39.000 0.014 0.000 1.126 70 F HN 0.361 nan 8.300 nan 0.000 0.599 71 N N 1.819 120.651 118.700 0.221 0.000 2.495 71 N HA 0.307 3.307 4.740 -2.900 0.000 0.280 71 N C 0.731 176.307 175.510 0.110 0.000 1.168 71 N CA -0.785 52.343 53.050 0.129 0.000 0.978 71 N CB 0.997 39.536 38.487 0.087 0.000 1.191 71 N HN 0.672 nan 8.380 nan 0.000 0.497 72 L N -0.061 121.208 121.223 0.075 0.000 1.991 72 L HA -0.286 2.314 4.340 -2.900 0.000 0.221 72 L C 2.303 179.196 176.870 0.038 0.000 1.079 72 L CA 1.844 56.716 54.840 0.052 0.000 0.778 72 L CB -0.444 41.638 42.059 0.037 0.000 0.893 72 L HN 0.741 nan 8.230 nan 0.000 0.437 73 E N -0.580 119.641 120.200 0.034 0.000 2.130 73 E HA -0.210 2.400 4.350 -2.900 0.000 0.196 73 E C 2.078 178.688 176.600 0.017 0.000 0.998 73 E CA 1.908 58.321 56.400 0.021 0.000 0.806 73 E CB -0.421 29.291 29.700 0.019 0.000 0.738 73 E HN 0.551 nan 8.360 nan 0.000 0.459 74 T N -0.608 113.964 114.554 0.030 0.000 2.867 74 T HA -0.111 2.499 4.350 -2.900 0.000 0.268 74 T C 2.091 176.763 174.700 -0.048 0.000 1.057 74 T CA 1.118 63.220 62.100 0.004 0.000 1.136 74 T CB -0.377 68.519 68.868 0.048 0.000 0.874 74 T HN 0.241 nan 8.240 nan 0.000 0.466 75 C N 1.320 120.605 119.300 -0.025 0.000 2.466 75 C HA 0.078 2.798 4.460 -2.900 0.000 0.278 75 C C 2.831 177.810 174.990 -0.018 0.000 1.288 75 C CA 0.112 59.106 59.018 -0.041 0.000 1.722 75 C CB -0.833 26.911 27.740 0.007 0.000 2.017 75 C HN 0.536 nan 8.230 nan 0.000 0.488 76 R N 0.538 121.036 120.500 -0.003 0.000 2.120 76 R HA -0.064 2.536 4.340 -2.900 0.000 0.234 76 R C 2.071 178.368 176.300 -0.005 0.000 1.123 76 R CA 1.008 57.109 56.100 0.001 0.000 0.975 76 R CB -0.374 29.928 30.300 0.003 0.000 0.866 76 R HN 0.534 nan 8.270 nan 0.000 0.446 77 L N 0.070 121.285 121.223 -0.014 0.000 2.156 77 L HA -0.132 2.468 4.340 -2.900 0.000 0.208 77 L C 2.355 179.214 176.870 -0.018 0.000 1.095 77 L CA 1.211 56.042 54.840 -0.016 0.000 0.770 77 L CB -0.145 41.902 42.059 -0.020 0.000 0.914 77 L HN 0.283 nan 8.230 nan 0.000 0.439 78 M N -1.326 118.253 119.600 -0.036 0.000 2.077 78 M HA -0.195 2.546 4.480 -2.900 0.000 0.261 78 M C 2.257 178.554 176.300 -0.005 0.000 1.070 78 M CA 1.394 56.671 55.300 -0.039 0.000 1.125 78 M CB -0.296 32.252 32.600 -0.087 0.000 1.339 78 M HN -0.003 nan 8.290 nan 0.000 0.409 79 V N -0.664 119.255 119.914 0.008 0.000 2.392 79 V HA -0.291 2.089 4.120 -2.900 0.000 0.249 79 V C 2.450 178.557 176.094 0.022 0.000 1.059 79 V CA 2.131 64.449 62.300 0.030 0.000 1.051 79 V CB -0.571 31.271 31.823 0.032 0.000 0.658 79 V HN 0.485 nan 8.190 nan 0.000 0.455 80 S N -1.100 114.607 115.700 0.011 0.000 2.402 80 S HA -0.158 2.572 4.470 -2.900 0.000 0.229 80 S C 1.931 176.537 174.600 0.010 0.000 1.021 80 S CA 1.780 59.985 58.200 0.008 0.000 0.974 80 S CB -0.282 62.918 63.200 0.001 0.000 0.800 80 S HN 0.595 nan 8.310 nan 0.000 0.484 81 M N 0.054 119.661 119.600 0.011 0.000 2.296 81 M HA 0.021 2.761 4.480 -2.900 0.000 0.265 81 M C 1.252 177.561 176.300 0.016 0.000 1.064 81 M CA 1.398 56.709 55.300 0.018 0.000 1.109 81 M CB -0.012 32.605 32.600 0.027 0.000 1.396 81 M HN 0.328 nan 8.290 nan 0.000 0.430 82 L N -0.693 120.538 121.223 0.014 0.000 2.425 82 L HA 0.100 2.700 4.340 -2.900 0.000 0.215 82 L C 0.482 177.364 176.870 0.021 0.000 1.065 82 L CA -0.092 54.757 54.840 0.014 0.000 0.842 82 L CB -0.049 42.020 42.059 0.016 0.000 1.033 82 L HN 0.190 nan 8.230 nan 0.000 0.474 83 D N 1.038 121.454 120.400 0.026 0.000 2.383 83 D HA -0.025 2.875 4.640 -2.900 0.000 0.245 83 D C 0.466 176.777 176.300 0.019 0.000 1.263 83 D CA 0.010 54.026 54.000 0.027 0.000 0.936 83 D CB 0.505 41.324 40.800 0.030 0.000 1.053 83 D HN -0.198 nan 8.370 nan 0.000 0.507 84 R N 3.399 123.908 120.500 0.016 0.000 3.863 84 R HA 0.181 2.781 4.340 -2.900 0.000 0.304 84 R C -0.528 175.779 176.300 0.010 0.000 1.485 84 R CA -0.045 56.062 56.100 0.012 0.000 1.355 84 R CB -0.301 30.005 30.300 0.010 0.000 1.457 84 R HN 0.668 nan 8.270 nan 0.000 0.669 85 D N -1.497 118.910 120.400 0.011 0.000 2.656 85 D HA -0.079 2.821 4.640 -2.900 0.000 0.384 85 D C 0.321 176.627 176.300 0.010 0.000 1.347 85 D CA -0.463 53.543 54.000 0.010 0.000 0.970 85 D CB -0.752 40.056 40.800 0.013 0.000 1.549 85 D HN 0.079 nan 8.370 nan 0.000 0.401 86 M N 1.927 121.533 119.600 0.010 0.000 2.212 86 M HA -0.242 2.498 4.480 -2.900 0.000 0.193 86 M C -0.073 176.234 176.300 0.012 0.000 0.493 86 M CA 1.029 56.335 55.300 0.009 0.000 0.427 86 M CB -1.542 31.061 32.600 0.004 0.000 1.120 86 M HN 0.207 nan 8.290 nan 0.000 0.929 87 S N -1.278 114.433 115.700 0.018 0.000 2.503 87 S HA 0.470 3.200 4.470 -2.900 0.000 0.217 87 S C 1.542 176.154 174.600 0.021 0.000 0.999 87 S CA 0.249 58.462 58.200 0.020 0.000 0.914 87 S CB 0.576 63.792 63.200 0.027 0.000 0.782 87 S HN 1.755 nan 8.310 nan 0.000 0.520 88 G N 1.849 110.662 108.800 0.021 0.000 2.198 88 G HA2 -0.181 2.039 3.960 -2.900 0.000 0.257 88 G HA3 -0.181 2.039 3.960 -2.900 0.000 0.257 88 G C 0.130 175.047 174.900 0.028 0.000 1.042 88 G CA 0.513 45.625 45.100 0.020 0.000 0.791 88 G HN 1.253 nan 8.290 nan 0.000 0.502 89 T N -3.329 111.250 114.554 0.041 0.000 2.739 89 T HA 0.813 3.423 4.350 -2.900 0.000 0.303 89 T C -0.427 174.325 174.700 0.086 0.000 1.389 89 T CA -0.272 61.864 62.100 0.060 0.000 1.001 89 T CB 2.237 71.141 68.868 0.059 0.000 1.436 89 T HN 1.524 nan 8.240 nan 0.000 0.500 90 M N -0.339 119.341 119.600 0.134 0.000 2.569 90 M HA 0.826 3.566 4.480 -2.900 0.000 0.279 90 M C -0.012 176.450 176.300 0.271 0.000 1.253 90 M CA -1.031 54.368 55.300 0.165 0.000 0.867 90 M CB 1.605 34.300 32.600 0.159 0.000 1.727 90 M HN 0.926 nan 8.290 nan 0.000 0.467 91 G N 0.236 109.158 108.800 0.204 0.000 2.510 91 G HA2 0.455 2.675 3.960 -2.900 0.000 0.280 91 G HA3 0.455 2.675 3.960 -2.900 0.000 0.280 91 G C -0.416 174.454 174.900 -0.051 0.000 1.386 91 G CA -0.606 44.614 45.100 0.199 0.000 1.047 91 G HN 0.842 nan 8.290 nan 0.000 0.527 92 F N -0.205 119.376 119.950 -0.615 0.000 2.416 92 F HA 0.053 2.815 4.527 -2.941 0.000 0.296 92 F C 2.341 177.977 175.800 -0.273 0.000 1.099 92 F CA 0.916 58.346 58.000 -0.950 0.000 1.427 92 F CB 0.245 38.647 39.000 -0.998 0.000 1.079 92 F HN 0.245 nan 8.300 nan 0.000 0.536 93 N N 0.817 119.396 118.700 -0.200 0.000 2.244 93 N HA -0.156 2.844 4.740 -2.900 0.000 0.183 93 N C 1.513 176.902 175.510 -0.202 0.000 1.016 93 N CA 1.508 54.432 53.050 -0.210 0.000 0.866 93 N CB -0.204 38.240 38.487 -0.071 0.000 0.980 93 N HN 0.423 nan 8.380 nan 0.000 0.430 94 E N 0.389 120.527 120.200 -0.103 0.000 2.072 94 E HA -0.086 2.524 4.350 -2.900 0.000 0.191 94 E C 1.588 178.174 176.600 -0.023 0.000 0.985 94 E CA 0.471 56.848 56.400 -0.039 0.000 0.801 94 E CB -0.286 29.436 29.700 0.037 0.000 0.750 94 E HN 0.221 nan 8.360 nan 0.000 0.452 95 F N 1.892 121.736 119.950 -0.176 0.000 2.095 95 F HA -0.213 2.539 4.527 -2.958 0.000 0.298 95 F C 1.778 177.468 175.800 -0.183 0.000 1.104 95 F CA 1.602 59.537 58.000 -0.108 0.000 1.232 95 F CB -0.068 38.905 39.000 -0.045 0.000 0.987 95 F HN -0.153 nan 8.300 nan 0.000 0.475 96 K N -0.107 119.960 120.400 -0.556 0.000 2.097 96 K HA -0.235 2.345 4.320 -2.900 0.000 0.206 96 K C 2.177 178.597 176.600 -0.300 0.000 1.049 96 K CA 1.665 57.623 56.287 -0.547 0.000 0.933 96 K CB -0.279 31.878 32.500 -0.571 0.000 0.717 96 K HN 0.431 nan 8.250 nan 0.000 0.442 97 E N 0.779 120.837 120.200 -0.237 0.000 2.015 97 E HA -0.213 2.397 4.350 -2.900 0.000 0.191 97 E C 2.028 178.513 176.600 -0.192 0.000 0.991 97 E CA 0.882 57.177 56.400 -0.175 0.000 0.802 97 E CB -0.037 29.579 29.700 -0.140 0.000 0.759 97 E HN 0.095 nan 8.360 nan 0.000 0.447 98 L N 0.393 121.504 121.223 -0.188 0.000 1.963 98 L HA -0.213 2.387 4.340 -2.900 0.000 0.220 98 L C 2.115 178.838 176.870 -0.246 0.000 1.076 98 L CA 2.438 57.150 54.840 -0.214 0.000 0.772 98 L CB -1.012 40.974 42.059 -0.122 0.000 0.892 98 L HN 0.423 nan 8.230 nan 0.000 0.435 99 W N -0.067 120.961 121.300 -0.453 0.000 2.305 99 W HA -0.353 2.623 4.660 -2.808 0.000 0.308 99 W C 2.428 178.772 176.519 -0.293 0.000 1.226 99 W CA 2.984 60.082 57.345 -0.412 0.000 1.253 99 W CB -0.405 28.702 29.460 -0.588 0.000 1.146 99 W HN 0.390 nan 8.180 nan 0.000 0.507 100 A N -0.854 122.006 122.820 0.067 0.000 1.858 100 A HA -0.190 2.390 4.320 -2.900 0.000 0.216 100 A C 1.981 179.427 177.584 -0.229 0.000 1.190 100 A CA 2.230 54.271 52.037 0.006 0.000 0.617 100 A CB -1.305 17.674 19.000 -0.036 0.000 0.827 100 A HN 0.138 nan 8.150 nan 0.000 0.443 101 V N 0.299 119.982 119.914 -0.384 0.000 2.255 101 V HA -0.283 2.097 4.120 -2.900 0.000 0.247 101 V C 2.613 178.145 176.094 -0.937 0.000 1.051 101 V CA 2.052 63.916 62.300 -0.728 0.000 1.018 101 V CB -0.766 30.553 31.823 -0.840 0.000 0.641 101 V HN 0.567 nan 8.190 nan 0.000 0.445 102 L N 0.181 120.990 121.223 -0.689 0.000 1.971 102 L HA -0.279 2.321 4.340 -2.900 0.000 0.215 102 L C 2.560 179.280 176.870 -0.249 0.000 1.072 102 L CA 2.420 56.999 54.840 -0.434 0.000 0.758 102 L CB -0.975 40.847 42.059 -0.396 0.000 0.889 102 L HN 0.511 nan 8.230 nan 0.000 0.433 103 N N 0.283 118.745 118.700 -0.396 0.000 2.192 103 N HA -0.181 2.819 4.740 -2.900 0.000 0.188 103 N C 1.720 177.203 175.510 -0.045 0.000 1.013 103 N CA 1.558 54.435 53.050 -0.287 0.000 0.863 103 N CB -0.033 38.182 38.487 -0.453 0.000 0.990 103 N HN 0.389 nan 8.380 nan 0.000 0.430 104 G N -0.511 108.228 108.800 -0.102 0.000 2.422 104 G HA2 -0.176 2.044 3.960 -2.900 0.000 0.218 104 G HA3 -0.176 2.044 3.960 -2.900 0.000 0.218 104 G C 1.014 176.050 174.900 0.226 0.000 1.140 104 G CA 0.132 45.239 45.100 0.013 0.000 0.775 104 G HN 0.374 nan 8.290 nan 0.000 0.545 105 W N 0.608 121.946 121.300 0.064 0.000 2.476 105 W HA 0.194 3.118 4.660 -2.893 0.000 0.281 105 W C 2.560 179.335 176.519 0.428 0.000 1.230 105 W CA 0.165 57.614 57.345 0.173 0.000 1.287 105 W CB -0.463 29.040 29.460 0.072 0.000 1.108 105 W HN 0.242 nan 8.180 nan 0.000 0.567 106 R N 0.746 121.610 120.500 0.606 0.000 2.236 106 R HA -0.139 2.461 4.340 -2.900 0.000 0.208 106 R C 1.914 178.517 176.300 0.504 0.000 1.036 106 R CA 1.252 57.737 56.100 0.641 0.000 1.001 106 R CB -0.107 30.514 30.300 0.534 0.000 0.896 106 R HN -0.019 nan 8.270 nan 0.000 0.464 107 Q N -0.046 120.014 119.800 0.433 0.000 2.083 107 Q HA -0.108 2.492 4.340 -2.900 0.000 0.198 107 Q C 1.458 177.708 176.000 0.417 0.000 0.969 107 Q CA 1.742 57.765 55.803 0.367 0.000 0.838 107 Q CB -0.060 28.880 28.738 0.337 0.000 0.900 107 Q HN 0.565 nan 8.270 nan 0.000 0.436 108 H N -1.563 117.703 119.070 0.327 0.000 2.462 108 H HA -0.089 2.726 4.556 -2.901 0.000 0.292 108 H C 1.576 177.078 175.328 0.290 0.000 1.049 108 H CA 0.963 57.201 56.048 0.316 0.000 1.334 108 H CB 0.081 30.022 29.762 0.298 0.000 1.404 108 H HN 0.290 nan 8.280 nan 0.000 0.544 109 F N 1.285 121.361 119.950 0.210 0.000 2.113 109 F HA -0.124 2.665 4.527 -2.897 0.000 0.297 109 F C 2.388 178.255 175.800 0.112 0.000 1.103 109 F CA 0.843 58.800 58.000 -0.071 0.000 1.248 109 F CB -0.407 38.528 39.000 -0.107 0.000 0.999 109 F HN -0.068 nan 8.300 nan 0.000 0.475 110 I N 0.131 120.958 120.570 0.428 0.000 2.399 110 I HA -0.348 2.082 4.170 -2.900 0.000 0.254 110 I C 2.431 178.628 176.117 0.134 0.000 1.146 110 I CA 1.727 63.208 61.300 0.302 0.000 1.412 110 I CB -0.289 37.864 38.000 0.255 0.000 1.076 110 I HN 0.363 nan 8.210 nan 0.000 0.432 111 S N -0.744 115.039 115.700 0.138 0.000 2.470 111 S HA 0.003 2.733 4.470 -2.900 0.000 0.225 111 S C 1.632 176.189 174.600 -0.071 0.000 1.006 111 S CA 0.336 58.553 58.200 0.028 0.000 0.934 111 S CB -0.498 62.703 63.200 0.001 0.000 0.778 111 S HN 0.412 nan 8.310 nan 0.000 0.517 112 F N 1.410 121.243 119.950 -0.194 0.000 2.754 112 F HA 0.359 3.145 4.527 -2.901 0.000 0.297 112 F C 0.784 176.402 175.800 -0.302 0.000 1.122 112 F CA -0.161 57.691 58.000 -0.247 0.000 1.400 112 F CB 0.419 39.228 39.000 -0.319 0.000 1.117 112 F HN 0.209 nan 8.300 nan 0.000 0.587 113 D N -0.579 119.731 120.400 -0.150 0.000 2.483 113 D HA 0.148 3.048 4.640 -2.900 0.000 0.281 113 D C 0.831 177.115 176.300 -0.026 0.000 1.174 113 D CA -0.023 53.889 54.000 -0.146 0.000 0.938 113 D CB 0.492 41.145 40.800 -0.245 0.000 1.002 113 D HN -0.034 nan 8.370 nan 0.000 0.501 114 S N 1.226 116.899 115.700 -0.045 0.000 2.368 114 S HA -0.166 2.564 4.470 -2.900 0.000 0.224 114 S C 1.234 175.824 174.600 -0.016 0.000 1.029 114 S CA 0.763 58.943 58.200 -0.034 0.000 0.988 114 S CB -0.077 63.089 63.200 -0.056 0.000 0.838 114 S HN 0.563 nan 8.310 nan 0.000 0.462 115 D N 0.734 121.128 120.400 -0.011 0.000 2.352 115 D HA 0.042 2.942 4.640 -2.900 0.000 0.232 115 D C 0.314 176.628 176.300 0.023 0.000 1.055 115 D CA -0.012 53.988 54.000 0.000 0.000 0.891 115 D CB -0.389 40.411 40.800 0.001 0.000 0.897 115 D HN 0.012 nan 8.370 nan 0.000 0.529 116 R N 0.590 121.118 120.500 0.047 0.000 3.301 116 R HA -0.221 2.379 4.340 -2.900 0.000 0.249 116 R C 1.126 177.513 176.300 0.145 0.000 0.964 116 R CA 0.638 56.799 56.100 0.101 0.000 0.653 116 R CB -2.386 27.901 30.300 -0.023 0.000 1.043 116 R HN 0.360 nan 8.270 nan 0.000 0.454 117 S N -2.608 113.175 115.700 0.138 0.000 2.368 117 S HA 0.093 2.823 4.470 -2.900 0.000 0.224 117 S C 1.723 176.444 174.600 0.201 0.000 1.029 117 S CA 0.765 59.038 58.200 0.122 0.000 0.988 117 S CB 0.164 63.410 63.200 0.076 0.000 0.838 117 S HN 1.092 nan 8.310 nan 0.000 0.462 118 G N 0.709 109.694 108.800 0.309 0.000 2.192 118 G HA2 -0.123 2.097 3.960 -2.900 0.000 0.193 118 G HA3 -0.123 2.097 3.960 -2.900 0.000 0.193 118 G C 0.208 175.280 174.900 0.286 0.000 0.999 118 G CA 0.207 45.495 45.100 0.312 0.000 0.659 118 G HN 1.155 nan 8.290 nan 0.000 0.503 119 T N -2.742 111.942 114.554 0.217 0.000 2.858 119 T HA 0.865 3.475 4.350 -2.900 0.000 0.285 119 T C -0.793 173.904 174.700 -0.006 0.000 1.052 119 T CA -0.441 61.767 62.100 0.180 0.000 1.009 119 T CB 3.060 71.995 68.868 0.111 0.000 1.241 119 T HN 1.191 nan 8.240 nan 0.000 0.542 120 V N 1.070 120.976 119.914 -0.014 0.000 3.120 120 V HA 0.548 2.928 4.120 -2.900 0.000 0.303 120 V C -1.750 174.337 176.094 -0.012 0.000 1.238 120 V CA -0.850 61.388 62.300 -0.105 0.000 1.008 120 V CB 2.428 34.075 31.823 -0.294 0.000 1.064 120 V HN 1.313 nan 8.190 nan 0.000 0.434 121 D N 4.391 124.790 120.400 -0.002 0.000 2.217 121 D HA 0.540 3.440 4.640 -2.900 0.000 0.248 121 D C -1.830 174.485 176.300 0.025 0.000 1.008 121 D CA -1.911 52.101 54.000 0.020 0.000 0.914 121 D CB 1.744 42.557 40.800 0.021 0.000 1.182 121 D HN 0.202 nan 8.370 nan 0.000 0.451 122 P HA -0.303 nan 4.420 nan 0.000 0.222 122 P C 1.059 178.374 177.300 0.026 0.000 1.159 122 P CA 1.828 64.945 63.100 0.028 0.000 0.920 122 P CB 0.117 31.833 31.700 0.028 0.000 0.793 123 Q N -0.662 119.157 119.800 0.033 0.000 2.224 123 Q HA -0.138 2.463 4.340 -2.900 0.000 0.203 123 Q C 2.178 178.222 176.000 0.073 0.000 0.970 123 Q CA 1.280 57.108 55.803 0.043 0.000 0.865 123 Q CB -0.569 28.192 28.738 0.039 0.000 0.922 123 Q HN 0.513 nan 8.270 nan 0.000 0.445 124 E N 0.086 120.338 120.200 0.087 0.000 2.016 124 E HA -0.179 2.431 4.350 -2.900 0.000 0.190 124 E C 1.913 178.517 176.600 0.007 0.000 0.985 124 E CA 0.832 57.341 56.400 0.182 0.000 0.802 124 E CB -0.383 29.444 29.700 0.211 0.000 0.762 124 E HN 0.186 nan 8.360 nan 0.000 0.448 125 L N 2.068 123.248 121.223 -0.073 0.000 2.054 125 L HA -0.339 2.261 4.340 -2.900 0.000 0.220 125 L C 2.492 179.317 176.870 -0.074 0.000 1.081 125 L CA 2.018 56.798 54.840 -0.101 0.000 0.780 125 L CB -0.486 41.554 42.059 -0.032 0.000 0.893 125 L HN 0.171 nan 8.230 nan 0.000 0.438 126 Q N -1.019 118.770 119.800 -0.018 0.000 2.112 126 Q HA -0.263 2.337 4.340 -2.900 0.000 0.206 126 Q C 2.224 178.244 176.000 0.034 0.000 0.987 126 Q CA 1.670 57.476 55.803 0.004 0.000 0.858 126 Q CB -0.484 28.267 28.738 0.021 0.000 0.905 126 Q HN 0.530 nan 8.270 nan 0.000 0.420 127 K N 0.417 120.866 120.400 0.080 0.000 2.155 127 K HA 0.022 2.603 4.320 -2.900 0.000 0.203 127 K C 2.058 178.734 176.600 0.126 0.000 1.052 127 K CA 0.837 57.230 56.287 0.178 0.000 0.948 127 K CB -0.015 32.705 32.500 0.367 0.000 0.728 127 K HN 0.177 nan 8.250 nan 0.000 0.448 128 A N 1.343 124.040 122.820 -0.205 0.000 1.855 128 A HA -0.107 2.473 4.320 -2.900 0.000 0.215 128 A C 2.177 179.760 177.584 -0.001 0.000 1.191 128 A CA 1.096 52.901 52.037 -0.388 0.000 0.613 128 A CB -0.610 17.974 19.000 -0.693 0.000 0.829 128 A HN 0.195 nan 8.150 nan 0.000 0.442 129 L N -0.834 120.399 121.223 0.016 0.000 2.141 129 L HA -0.136 2.464 4.340 -2.900 0.000 0.209 129 L C 2.700 179.680 176.870 0.183 0.000 1.094 129 L CA 1.529 56.448 54.840 0.131 0.000 0.763 129 L CB -0.824 41.229 42.059 -0.011 0.000 0.908 129 L HN 0.319 nan 8.230 nan 0.000 0.437 130 T N -0.884 113.739 114.554 0.114 0.000 2.746 130 T HA -0.133 2.477 4.350 -2.900 0.000 0.267 130 T C 1.587 176.357 174.700 0.116 0.000 1.039 130 T CA 1.915 64.081 62.100 0.111 0.000 1.142 130 T CB -0.149 68.777 68.868 0.097 0.000 0.866 130 T HN 0.422 nan 8.240 nan 0.000 0.444 131 T N 1.074 115.721 114.554 0.155 0.000 3.188 131 T HA 0.276 2.886 4.350 -2.900 0.000 0.250 131 T C 1.544 176.355 174.700 0.185 0.000 1.077 131 T CA 0.023 62.241 62.100 0.198 0.000 0.967 131 T CB -0.014 69.020 68.868 0.277 0.000 1.006 131 T HN 0.225 nan 8.240 nan 0.000 0.552 132 M N 0.792 120.419 119.600 0.045 0.000 2.514 132 M HA 0.221 2.961 4.480 -2.900 0.000 0.258 132 M C 1.800 177.905 176.300 -0.325 0.000 1.119 132 M CA 0.785 55.966 55.300 -0.199 0.000 1.111 132 M CB -0.306 32.150 32.600 -0.240 0.000 1.390 132 M HN 0.568 nan 8.290 nan 0.000 0.475 133 G N -0.095 108.594 108.800 -0.184 0.000 2.131 133 G HA2 -0.241 1.980 3.960 -2.900 0.000 0.201 133 G HA3 -0.241 1.980 3.960 -2.900 0.000 0.201 133 G C 0.438 175.222 174.900 -0.193 0.000 1.000 133 G CA -0.262 44.741 45.100 -0.161 0.000 0.680 133 G HN 0.406 nan 8.290 nan 0.000 0.514 134 F N 0.178 120.111 119.950 -0.029 0.000 2.187 134 F HA 0.202 2.988 4.527 -2.901 0.000 0.295 134 F C 1.733 177.508 175.800 -0.041 0.000 1.091 134 F CA 0.778 58.746 58.000 -0.053 0.000 1.308 134 F CB 0.167 39.103 39.000 -0.107 0.000 1.030 134 F HN 0.115 nan 8.300 nan 0.000 0.487 135 R N 0.939 121.529 120.500 0.150 0.000 3.055 135 R HA -0.116 2.484 4.340 -2.900 0.000 0.265 135 R C -1.390 174.936 176.300 0.043 0.000 0.947 135 R CA 0.062 56.209 56.100 0.077 0.000 0.652 135 R CB -2.690 27.645 30.300 0.057 0.000 1.367 135 R HN 0.310 nan 8.270 nan 0.000 0.441 136 L N -0.111 121.129 121.223 0.028 0.000 2.235 136 L HA 0.479 3.079 4.340 -2.900 0.000 0.260 136 L C 0.962 177.826 176.870 -0.011 0.000 1.025 136 L CA -0.984 53.847 54.840 -0.015 0.000 0.836 136 L CB 1.234 43.261 42.059 -0.052 0.000 1.395 136 L HN 0.196 nan 8.230 nan 0.000 0.443 137 N N 0.548 119.234 118.700 -0.023 0.000 2.514 137 N HA 0.134 3.134 4.740 -2.900 0.000 0.277 137 N C -1.896 173.607 175.510 -0.012 0.000 1.126 137 N CA -1.292 51.749 53.050 -0.014 0.000 0.978 137 N CB 1.438 39.915 38.487 -0.018 0.000 1.106 137 N HN 0.328 nan 8.380 nan 0.000 0.461 138 P HA -0.242 nan 4.420 nan 0.000 0.218 138 P C 1.210 178.507 177.300 -0.004 0.000 1.148 138 P CA 1.109 64.209 63.100 0.001 0.000 0.822 138 P CB 0.146 31.851 31.700 0.007 0.000 0.784 139 Q N -0.509 119.287 119.800 -0.006 0.000 2.046 139 Q HA -0.124 2.476 4.340 -2.900 0.000 0.200 139 Q C 1.608 177.600 176.000 -0.015 0.000 0.975 139 Q CA 2.159 57.958 55.803 -0.008 0.000 0.836 139 Q CB -1.202 27.532 28.738 -0.007 0.000 0.896 139 Q HN 0.103 nan 8.270 nan 0.000 0.428 140 T N 1.363 115.903 114.554 -0.022 0.000 2.708 140 T HA -0.090 2.520 4.350 -2.900 0.000 0.266 140 T C 1.991 176.666 174.700 -0.041 0.000 1.037 140 T CA 1.657 63.737 62.100 -0.034 0.000 1.146 140 T CB -0.263 68.577 68.868 -0.047 0.000 0.865 140 T HN 0.176 nan 8.240 nan 0.000 0.435 141 V N 2.393 122.281 119.914 -0.043 0.000 2.720 141 V HA -0.176 2.204 4.120 -2.900 0.000 0.256 141 V C 2.320 178.395 176.094 -0.031 0.000 1.082 141 V CA 1.376 63.644 62.300 -0.053 0.000 1.101 141 V CB -0.765 31.032 31.823 -0.042 0.000 0.693 141 V HN 0.582 nan 8.190 nan 0.000 0.479 142 N N 0.471 119.161 118.700 -0.016 0.000 2.171 142 N HA -0.144 2.856 4.740 -2.900 0.000 0.184 142 N C 1.976 177.487 175.510 0.001 0.000 1.021 142 N CA 1.583 54.631 53.050 -0.004 0.000 0.854 142 N CB 0.090 38.576 38.487 -0.002 0.000 0.994 142 N HN 0.562 nan 8.380 nan 0.000 0.426 143 S N 0.906 116.604 115.700 -0.004 0.000 2.383 143 S HA -0.064 2.666 4.470 -2.900 0.000 0.227 143 S C 2.039 176.648 174.600 0.015 0.000 1.026 143 S CA 0.737 58.936 58.200 -0.002 0.000 0.981 143 S CB -0.279 62.915 63.200 -0.010 0.000 0.818 143 S HN 0.295 nan 8.310 nan 0.000 0.472 144 I N 2.140 122.725 120.570 0.025 0.000 2.286 144 I HA -0.104 2.326 4.170 -2.900 0.000 0.245 144 I C 2.849 179.061 176.117 0.159 0.000 1.104 144 I CA 0.988 62.349 61.300 0.101 0.000 1.397 144 I CB -0.578 37.430 38.000 0.012 0.000 1.072 144 I HN 0.293 nan 8.210 nan 0.000 0.417 145 A N 0.864 123.721 122.820 0.061 0.000 1.908 145 A HA -0.250 2.330 4.320 -2.900 0.000 0.218 145 A C 2.311 179.938 177.584 0.072 0.000 1.181 145 A CA 1.788 53.860 52.037 0.059 0.000 0.627 145 A CB -0.488 18.524 19.000 0.020 0.000 0.818 145 A HN 0.316 nan 8.150 nan 0.000 0.445 146 K N -1.084 119.342 120.400 0.043 0.000 1.973 146 K HA -0.192 2.389 4.320 -2.900 0.000 0.212 146 K C 2.339 178.946 176.600 0.012 0.000 1.047 146 K CA 1.628 57.928 56.287 0.022 0.000 0.937 146 K CB -0.254 32.249 32.500 0.005 0.000 0.721 146 K HN 0.324 nan 8.250 nan 0.000 0.440 147 R N 0.641 121.136 120.500 -0.009 0.000 2.133 147 R HA -0.192 2.409 4.340 -2.900 0.000 0.247 147 R C 1.472 177.651 176.300 -0.201 0.000 1.151 147 R CA 1.717 57.751 56.100 -0.111 0.000 0.971 147 R CB -0.575 29.636 30.300 -0.148 0.000 0.866 147 R HN 0.330 nan 8.270 nan 0.000 0.447 148 Y N -0.372 119.905 120.300 -0.038 0.000 2.466 148 Y HA 0.350 3.160 4.550 -2.900 0.000 0.272 148 Y C 0.571 176.466 175.900 -0.008 0.000 1.169 148 Y CA 0.002 58.083 58.100 -0.031 0.000 1.285 148 Y CB 0.413 38.845 38.460 -0.047 0.000 1.078 148 Y HN -0.062 nan 8.280 nan 0.000 0.523 149 S N -0.030 115.720 115.700 0.083 0.000 2.592 149 S HA 0.430 3.160 4.470 -2.900 0.000 0.271 149 S C 0.063 174.682 174.600 0.032 0.000 1.326 149 S CA 0.048 58.284 58.200 0.060 0.000 1.024 149 S CB 0.740 63.964 63.200 0.040 0.000 0.921 149 S HN 0.110 nan 8.310 nan 0.000 0.527 150 T N 1.959 116.535 114.554 0.037 0.000 3.798 150 T HA 0.312 2.922 4.350 -2.900 0.000 0.339 150 T C -0.167 174.550 174.700 0.028 0.000 0.967 150 T CA -0.521 61.594 62.100 0.025 0.000 1.046 150 T CB 1.073 69.958 68.868 0.028 0.000 1.092 150 T HN 0.615 nan 8.240 nan 0.000 0.465 151 S N 1.542 117.254 115.700 0.019 0.000 3.261 151 S HA -0.223 2.507 4.470 -2.900 0.000 0.287 151 S C 1.549 176.162 174.600 0.022 0.000 1.281 151 S CA 1.665 59.876 58.200 0.019 0.000 1.053 151 S CB -1.500 61.714 63.200 0.023 0.000 1.251 151 S HN 1.976 nan 8.310 nan 0.000 0.659 152 G N -0.227 108.586 108.800 0.023 0.000 2.279 152 G HA2 -0.289 1.931 3.960 -2.900 0.000 0.223 152 G HA3 -0.289 1.931 3.960 -2.900 0.000 0.223 152 G C -0.168 174.752 174.900 0.033 0.000 1.015 152 G CA 0.485 45.600 45.100 0.024 0.000 0.621 152 G HN 0.824 nan 8.290 nan 0.000 0.506 153 K N -0.056 120.369 120.400 0.041 0.000 2.258 153 K HA 0.837 3.417 4.320 -2.900 0.000 0.236 153 K C -0.477 176.169 176.600 0.076 0.000 1.008 153 K CA -0.955 55.364 56.287 0.053 0.000 0.869 153 K CB 1.801 34.331 32.500 0.050 0.000 1.171 153 K HN 0.157 nan 8.250 nan 0.000 0.447 154 I N 1.626 122.254 120.570 0.096 0.000 2.355 154 I HA 0.168 2.598 4.170 -2.900 0.000 0.288 154 I C 0.098 176.329 176.117 0.189 0.000 0.999 154 I CA -0.657 60.728 61.300 0.142 0.000 1.163 154 I CB 1.593 39.685 38.000 0.153 0.000 1.316 154 I HN 0.712 nan 8.210 nan 0.000 0.454 155 T N 1.846 116.502 114.554 0.171 0.000 2.856 155 T HA 0.101 2.711 4.350 -2.900 0.000 0.306 155 T C 1.063 175.878 174.700 0.193 0.000 1.062 155 T CA -0.223 61.983 62.100 0.176 0.000 1.083 155 T CB 0.822 69.757 68.868 0.110 0.000 0.984 155 T HN 0.521 nan 8.240 nan 0.000 0.542 156 F N 1.272 121.120 119.950 -0.169 0.000 2.043 156 F HA -0.225 2.558 4.527 -2.906 0.000 0.297 156 F C 2.431 178.055 175.800 -0.294 0.000 1.121 156 F CA 2.184 59.709 58.000 -0.791 0.000 1.199 156 F CB -0.253 37.945 39.000 -1.338 0.000 0.968 156 F HN 0.826 nan 8.300 nan 0.000 0.478 157 D N 0.250 120.518 120.400 -0.220 0.000 2.158 157 D HA -0.234 2.666 4.640 -2.900 0.000 0.197 157 D C 1.545 177.807 176.300 -0.065 0.000 0.995 157 D CA 1.842 55.739 54.000 -0.170 0.000 0.846 157 D CB -0.362 40.432 40.800 -0.010 0.000 0.941 157 D HN 0.376 nan 8.370 nan 0.000 0.456 158 D N -1.108 119.304 120.400 0.019 0.000 2.277 158 D HA -0.113 2.787 4.640 -2.900 0.000 0.208 158 D C 1.690 177.988 176.300 -0.004 0.000 0.962 158 D CA 0.278 54.333 54.000 0.093 0.000 0.865 158 D CB -0.432 40.481 40.800 0.188 0.000 0.939 158 D HN 0.400 nan 8.370 nan 0.000 0.510 159 Y N 1.003 121.211 120.300 -0.154 0.000 2.200 159 Y HA -0.111 2.697 4.550 -2.903 0.000 0.290 159 Y C 1.921 177.616 175.900 -0.342 0.000 1.137 159 Y CA 1.314 59.287 58.100 -0.211 0.000 1.163 159 Y CB -0.255 38.180 38.460 -0.040 0.000 0.988 159 Y HN -0.103 nan 8.280 nan 0.000 0.518 160 I N 0.043 120.360 120.570 -0.422 0.000 2.406 160 I HA -0.156 2.274 4.170 -2.900 0.000 0.249 160 I C 2.638 178.557 176.117 -0.330 0.000 1.122 160 I CA 0.991 62.037 61.300 -0.424 0.000 1.431 160 I CB -0.602 37.261 38.000 -0.228 0.000 1.087 160 I HN 0.296 nan 8.210 nan 0.000 0.424 161 A N -0.325 122.367 122.820 -0.214 0.000 1.933 161 A HA -0.291 2.289 4.320 -2.900 0.000 0.218 161 A C 2.501 179.944 177.584 -0.236 0.000 1.175 161 A CA 1.925 53.889 52.037 -0.123 0.000 0.628 161 A CB -1.326 17.689 19.000 0.025 0.000 0.814 161 A HN 0.611 nan 8.150 nan 0.000 0.444 162 C N -1.333 117.655 119.300 -0.520 0.000 2.453 162 C HA -0.134 2.586 4.460 -2.900 0.000 0.277 162 C C 2.907 177.450 174.990 -0.745 0.000 1.262 162 C CA 1.211 59.674 59.018 -0.924 0.000 1.718 162 C CB -1.624 25.272 27.740 -1.407 0.000 2.031 162 C HN 0.688 nan 8.230 nan 0.000 0.480 163 C N 0.065 118.852 119.300 -0.854 0.000 2.429 163 C HA -0.064 2.656 4.460 -2.900 0.000 0.277 163 C C 2.710 177.368 174.990 -0.553 0.000 1.262 163 C CA 1.461 59.882 59.018 -0.995 0.000 1.733 163 C CB -1.321 25.364 27.740 -1.760 0.000 2.010 163 C HN 0.594 nan 8.230 nan 0.000 0.483 164 V N 0.842 120.598 119.914 -0.264 0.000 2.255 164 V HA -0.264 2.116 4.120 -2.900 0.000 0.247 164 V C 2.517 178.604 176.094 -0.011 0.000 1.051 164 V CA 2.285 64.622 62.300 0.062 0.000 1.018 164 V CB -0.626 31.211 31.823 0.024 0.000 0.641 164 V HN 0.560 nan 8.190 nan 0.000 0.445 165 K N -0.574 119.762 120.400 -0.107 0.000 2.057 165 K HA -0.158 2.422 4.320 -2.900 0.000 0.207 165 K C 2.160 178.691 176.600 -0.115 0.000 1.049 165 K CA 1.470 57.705 56.287 -0.088 0.000 0.931 165 K CB -0.211 32.245 32.500 -0.073 0.000 0.714 165 K HN 0.355 nan 8.250 nan 0.000 0.440 166 L N 0.294 121.371 121.223 -0.244 0.000 2.046 166 L HA -0.197 2.403 4.340 -2.900 0.000 0.208 166 L C 2.654 179.495 176.870 -0.049 0.000 1.077 166 L CA 1.119 55.767 54.840 -0.320 0.000 0.747 166 L CB -0.270 41.271 42.059 -0.863 0.000 0.896 166 L HN 0.170 nan 8.230 nan 0.000 0.432 167 R N 0.404 120.973 120.500 0.114 0.000 2.070 167 R HA -0.155 2.445 4.340 -2.900 0.000 0.232 167 R C 2.215 178.603 176.300 0.147 0.000 1.138 167 R CA 1.956 58.217 56.100 0.269 0.000 0.936 167 R CB -0.876 29.652 30.300 0.380 0.000 0.839 167 R HN 0.311 nan 8.270 nan 0.000 0.429 168 A N 0.495 123.372 122.820 0.094 0.000 1.917 168 A HA -0.157 2.423 4.320 -2.900 0.000 0.219 168 A C 2.336 179.958 177.584 0.064 0.000 1.182 168 A CA 1.893 53.968 52.037 0.064 0.000 0.633 168 A CB -0.770 18.250 19.000 0.034 0.000 0.819 168 A HN 0.388 nan 8.150 nan 0.000 0.448 169 L N -1.129 120.121 121.223 0.045 0.000 2.156 169 L HA -0.105 2.495 4.340 -2.900 0.000 0.208 169 L C 2.672 179.618 176.870 0.126 0.000 1.095 169 L CA 1.543 56.420 54.840 0.061 0.000 0.770 169 L CB -0.693 41.367 42.059 0.000 0.000 0.914 169 L HN 0.332 nan 8.230 nan 0.000 0.439 170 T N -1.185 113.437 114.554 0.114 0.000 2.857 170 T HA -0.132 2.478 4.350 -2.900 0.000 0.266 170 T C 1.392 176.209 174.700 0.194 0.000 1.048 170 T CA 1.093 63.287 62.100 0.157 0.000 1.139 170 T CB -0.155 68.806 68.868 0.155 0.000 0.874 170 T HN 0.267 nan 8.240 nan 0.000 0.455 171 D N 1.425 121.913 120.400 0.146 0.000 2.084 171 D HA -0.049 2.851 4.640 -2.900 0.000 0.194 171 D C 2.454 178.824 176.300 0.118 0.000 0.990 171 D CA 1.151 55.219 54.000 0.115 0.000 0.826 171 D CB -0.450 40.401 40.800 0.083 0.000 0.971 171 D HN 0.256 nan 8.370 nan 0.000 0.453 172 S N 0.061 115.837 115.700 0.126 0.000 2.400 172 S HA -0.159 2.572 4.470 -2.900 0.000 0.232 172 S C 1.734 176.427 174.600 0.156 0.000 1.025 172 S CA 0.534 58.808 58.200 0.123 0.000 0.993 172 S CB -0.345 62.935 63.200 0.133 0.000 0.808 172 S HN 0.274 nan 8.310 nan 0.000 0.478 173 F N 2.678 122.687 119.950 0.099 0.000 2.163 173 F HA 0.007 2.794 4.527 -2.901 0.000 0.297 173 F C 2.362 178.187 175.800 0.042 0.000 1.094 173 F CA 0.980 59.047 58.000 0.111 0.000 1.290 173 F CB -0.081 39.005 39.000 0.144 0.000 1.017 173 F HN -0.029 nan 8.300 nan 0.000 0.483 174 R N 0.218 120.840 120.500 0.203 0.000 2.083 174 R HA -0.170 2.430 4.340 -2.900 0.000 0.237 174 R C 2.309 178.588 176.300 -0.034 0.000 1.137 174 R CA 1.552 57.709 56.100 0.094 0.000 0.951 174 R CB -0.816 29.556 30.300 0.119 0.000 0.851 174 R HN 0.286 nan 8.270 nan 0.000 0.434 175 R N 0.807 121.292 120.500 -0.024 0.000 2.136 175 R HA -0.188 2.412 4.340 -2.900 0.000 0.242 175 R C 2.333 178.555 176.300 -0.129 0.000 1.131 175 R CA 2.140 58.205 56.100 -0.058 0.000 0.937 175 R CB -0.216 30.059 30.300 -0.041 0.000 0.863 175 R HN 0.219 nan 8.270 nan 0.000 0.435 176 R N -0.485 119.882 120.500 -0.221 0.000 2.280 176 R HA -0.044 2.556 4.340 -2.900 0.000 0.207 176 R C 0.298 176.392 176.300 -0.343 0.000 1.043 176 R CA 0.678 56.587 56.100 -0.319 0.000 1.006 176 R CB 0.029 30.032 30.300 -0.495 0.000 0.885 176 R HN 0.108 nan 8.270 nan 0.000 0.467 177 D N -0.035 120.163 120.400 -0.338 0.000 2.781 177 D HA 0.134 3.034 4.640 -2.900 0.000 0.254 177 D C 0.145 176.377 176.300 -0.113 0.000 1.213 177 D CA -0.054 53.792 54.000 -0.256 0.000 0.994 177 D CB 0.484 41.126 40.800 -0.264 0.000 1.019 177 D HN -0.134 nan 8.370 nan 0.000 0.514 178 S N 0.420 116.059 115.700 -0.102 0.000 2.406 178 S HA -0.057 2.673 4.470 -2.900 0.000 0.228 178 S C 1.830 176.408 174.600 -0.036 0.000 1.020 178 S CA 0.780 58.945 58.200 -0.059 0.000 0.965 178 S CB 0.184 63.349 63.200 -0.060 0.000 0.798 178 S HN 0.552 nan 8.310 nan 0.000 0.488 179 A N 0.571 123.367 122.820 -0.040 0.000 2.259 179 A HA 0.177 2.757 4.320 -2.900 0.000 0.208 179 A C 0.493 178.075 177.584 -0.003 0.000 1.201 179 A CA -0.125 51.900 52.037 -0.020 0.000 0.824 179 A CB -0.437 18.550 19.000 -0.021 0.000 0.838 179 A HN 0.477 nan 8.150 nan 0.000 0.485 180 Q N -1.202 118.598 119.800 0.000 0.000 2.437 180 Q HA -0.292 2.308 4.340 -2.900 0.000 0.354 180 Q C 0.762 176.791 176.000 0.048 0.000 1.402 180 Q CA 0.737 56.560 55.803 0.033 0.000 1.020 180 Q CB -1.057 27.703 28.738 0.037 0.000 1.220 180 Q HN 0.761 nan 8.270 nan 0.000 0.368 181 Q N -0.077 119.753 119.800 0.049 0.000 2.165 181 Q HA 0.111 2.711 4.340 -2.900 0.000 0.197 181 Q C 1.440 177.505 176.000 0.109 0.000 0.952 181 Q CA 1.836 57.676 55.803 0.061 0.000 0.848 181 Q CB 0.364 29.128 28.738 0.043 0.000 0.931 181 Q HN 0.784 nan 8.270 nan 0.000 0.470 182 G N -0.855 108.056 108.800 0.185 0.000 2.154 182 G HA2 -0.136 2.084 3.960 -2.900 0.000 0.186 182 G HA3 -0.136 2.084 3.960 -2.900 0.000 0.186 182 G C -0.166 174.951 174.900 0.362 0.000 1.000 182 G CA 0.157 45.418 45.100 0.268 0.000 0.664 182 G HN 0.184 nan 8.290 nan 0.000 0.513 183 M N 0.505 120.288 119.600 0.306 0.000 2.326 183 M HA 0.602 3.342 4.480 -2.900 0.000 0.292 183 M C -0.852 175.513 176.300 0.109 0.000 1.081 183 M CA -0.724 54.748 55.300 0.287 0.000 0.919 183 M CB 2.416 35.105 32.600 0.148 0.000 1.634 183 M HN -0.019 nan 8.290 nan 0.000 0.451 184 V N 2.558 122.552 119.914 0.133 0.000 2.483 184 V HA 0.310 2.690 4.120 -2.900 0.000 0.297 184 V C -0.057 176.063 176.094 0.044 0.000 1.027 184 V CA -0.789 61.416 62.300 -0.158 0.000 0.855 184 V CB 1.992 33.446 31.823 -0.614 0.000 0.995 184 V HN 0.897 nan 8.190 nan 0.000 0.424 185 N N 4.462 123.136 118.700 -0.044 0.000 2.555 185 N HA 0.309 3.309 4.740 -2.900 0.000 0.244 185 N C -0.663 174.870 175.510 0.037 0.000 1.114 185 N CA -0.367 52.712 53.050 0.049 0.000 0.963 185 N CB 0.197 38.693 38.487 0.015 0.000 1.276 185 N HN 0.459 nan 8.380 nan 0.000 0.510 186 F N 1.094 121.082 119.950 0.064 0.000 2.406 186 F HA 0.108 2.894 4.527 -2.901 0.000 0.327 186 F C 1.421 177.273 175.800 0.087 0.000 1.153 186 F CA -0.254 57.806 58.000 0.101 0.000 1.218 186 F CB 0.921 40.052 39.000 0.219 0.000 1.215 186 F HN 0.294 nan 8.300 nan 0.000 0.570 187 S N 1.616 117.515 115.700 0.331 0.000 2.722 187 S HA 0.233 2.963 4.470 -2.900 0.000 0.292 187 S C 0.511 175.294 174.600 0.307 0.000 1.135 187 S CA -0.633 57.707 58.200 0.233 0.000 1.003 187 S CB 0.861 64.152 63.200 0.153 0.000 1.067 187 S HN 0.647 nan 8.310 nan 0.000 0.546 188 Y N 0.858 121.238 120.300 0.133 0.000 2.163 188 Y HA -0.089 2.721 4.550 -2.899 0.000 0.288 188 Y C 1.927 177.945 175.900 0.198 0.000 1.136 188 Y CA 1.981 60.159 58.100 0.130 0.000 1.147 188 Y CB -0.648 37.846 38.460 0.057 0.000 0.987 188 Y HN 0.818 nan 8.280 nan 0.000 0.509 189 D N -0.441 119.917 120.400 -0.070 0.000 2.178 189 D HA -0.165 2.736 4.640 -2.900 0.000 0.202 189 D C 1.482 177.762 176.300 -0.034 0.000 0.974 189 D CA 1.577 55.485 54.000 -0.153 0.000 0.841 189 D CB -0.112 40.669 40.800 -0.032 0.000 0.953 189 D HN 0.482 nan 8.370 nan 0.000 0.478 190 D N -0.166 120.291 120.400 0.095 0.000 2.103 190 D HA -0.163 2.737 4.640 -2.900 0.000 0.199 190 D C 1.963 178.409 176.300 0.243 0.000 0.978 190 D CA 0.574 54.667 54.000 0.155 0.000 0.829 190 D CB -0.310 40.600 40.800 0.183 0.000 0.981 190 D HN 0.099 nan 8.370 nan 0.000 0.464 191 F N 0.836 120.910 119.950 0.208 0.000 2.043 191 F HA -0.194 2.594 4.527 -2.899 0.000 0.297 191 F C 2.109 177.847 175.800 -0.103 0.000 1.121 191 F CA 1.385 59.390 58.000 0.009 0.000 1.199 191 F CB -0.296 38.628 39.000 -0.127 0.000 0.968 191 F HN -0.029 nan 8.300 nan 0.000 0.478 192 I N 0.564 121.100 120.570 -0.056 0.000 2.163 192 I HA -0.300 2.130 4.170 -2.900 0.000 0.243 192 I C 2.511 178.511 176.117 -0.195 0.000 1.085 192 I CA 1.454 62.637 61.300 -0.195 0.000 1.347 192 I CB -1.403 36.420 38.000 -0.296 0.000 1.044 192 I HN 0.370 nan 8.210 nan 0.000 0.408 193 Q N -0.018 119.706 119.800 -0.126 0.000 2.014 193 Q HA -0.294 2.306 4.340 -2.900 0.000 0.207 193 Q C 2.578 178.531 176.000 -0.080 0.000 0.993 193 Q CA 2.465 58.221 55.803 -0.078 0.000 0.850 193 Q CB -0.759 27.958 28.738 -0.035 0.000 0.916 193 Q HN 0.608 nan 8.270 nan 0.000 0.417 194 C N -0.265 118.997 119.300 -0.063 0.000 2.388 194 C HA -0.157 2.563 4.460 -2.900 0.000 0.277 194 C C 2.804 177.716 174.990 -0.131 0.000 1.210 194 C CA 1.402 60.392 59.018 -0.048 0.000 1.743 194 C CB -1.037 26.741 27.740 0.064 0.000 2.047 194 C HN 0.422 nan 8.230 nan 0.000 0.458 195 V N 1.204 120.947 119.914 -0.285 0.000 2.379 195 V HA -0.189 2.191 4.120 -2.900 0.000 0.245 195 V C 2.585 178.567 176.094 -0.185 0.000 1.044 195 V CA 1.934 64.056 62.300 -0.296 0.000 1.036 195 V CB -0.714 30.793 31.823 -0.527 0.000 0.664 195 V HN 0.503 nan 8.190 nan 0.000 0.453 196 M N 1.082 120.581 119.600 -0.167 0.000 2.358 196 M HA -0.099 2.641 4.480 -2.900 0.000 0.264 196 M C 2.224 178.482 176.300 -0.070 0.000 1.064 196 M CA 2.116 57.355 55.300 -0.102 0.000 1.093 196 M CB -1.428 31.121 32.600 -0.085 0.000 1.401 196 M HN 0.704 nan 8.290 nan 0.000 0.440 197 T N -3.109 111.405 114.554 -0.067 0.000 3.081 197 T HA 0.189 2.799 4.350 -2.900 0.000 0.255 197 T C 0.952 175.632 174.700 -0.034 0.000 1.113 197 T CA -0.160 61.915 62.100 -0.041 0.000 1.082 197 T CB -0.314 68.534 68.868 -0.032 0.000 0.939 197 T HN 0.016 nan 8.240 nan 0.000 0.506 198 V N 0.000 119.887 119.914 -0.044 0.000 2.409 198 V HA 0.000 2.380 4.120 -2.900 0.000 0.244 198 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 198 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556