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 2uy6_1_B DATA FIRST_RESID 10 DATA SEQUENCE KVTFNNTVVD APcSISQKSA DQSIDFGQLS KSFLEAGGVS KPMDLDIELV DATA SEQUENCE NcDITAFKGG XXXXKGTVKL AFTGPIVNGH SDELDTNGGT GLAIVVQGAG DATA SEQUENCE KNVVFDGSEG DANTLKDGEN VLHYTAVVKK SSAVGAAVTE GAFSAVANFN DATA SEQUENCE LTYQ 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.556 176.600 -0.074 0.000 0.988 10 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 10 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 11 V N 1.113 120.963 119.914 -0.106 0.000 2.588 11 V HA 0.625 4.741 4.120 -0.008 0.000 0.304 11 V C -1.500 174.384 176.094 -0.350 0.000 1.042 11 V CA 0.008 62.143 62.300 -0.275 0.000 0.877 11 V CB 2.036 33.643 31.823 -0.361 0.000 0.996 11 V HN 0.879 nan 8.190 nan 0.000 0.425 12 T N 7.906 122.229 114.554 -0.384 0.000 2.779 12 T HA 0.615 4.960 4.350 -0.008 0.000 0.280 12 T C -0.833 173.649 174.700 -0.364 0.000 0.987 12 T CA 0.084 62.037 62.100 -0.246 0.000 0.966 12 T CB 0.702 69.506 68.868 -0.106 0.000 0.933 12 T HN 0.449 nan 8.240 nan 0.000 0.442 13 F N 3.018 122.968 119.950 -0.001 0.000 2.420 13 F HA 0.490 5.012 4.527 -0.008 0.000 0.342 13 F C 0.924 176.723 175.800 -0.001 0.000 1.113 13 F CA -0.939 57.061 58.000 -0.001 0.000 1.059 13 F CB 1.062 40.062 39.000 -0.001 0.000 1.128 13 F HN 0.349 nan 8.300 nan 0.000 0.475 14 N N 2.406 121.195 118.700 0.148 0.000 2.238 14 N HA 0.457 5.193 4.740 -0.008 0.000 0.302 14 N C -1.418 174.139 175.510 0.077 0.000 1.072 14 N CA -0.817 52.286 53.050 0.087 0.000 0.792 14 N CB 2.370 40.881 38.487 0.041 0.000 1.425 14 N HN 0.823 nan 8.380 nan 0.000 0.478 15 N N -1.314 117.419 118.700 0.055 0.000 3.046 15 N HA 0.411 5.146 4.740 -0.008 0.000 0.243 15 N C -1.809 173.717 175.510 0.026 0.000 1.452 15 N CA -0.572 52.502 53.050 0.040 0.000 0.882 15 N CB 1.751 40.263 38.487 0.041 0.000 1.425 15 N HN 0.184 nan 8.380 nan 0.000 0.517 16 T N -0.009 114.555 114.554 0.017 0.000 2.909 16 T HA 0.659 5.004 4.350 -0.008 0.000 0.299 16 T C -1.709 172.995 174.700 0.006 0.000 1.073 16 T CA -0.481 61.625 62.100 0.011 0.000 0.999 16 T CB 1.276 70.148 68.868 0.007 0.000 1.098 16 T HN 0.399 nan 8.240 nan 0.000 0.477 17 V N 4.120 124.037 119.914 0.004 0.000 2.588 17 V HA 0.786 4.901 4.120 -0.008 0.000 0.304 17 V C -0.166 175.926 176.094 -0.002 0.000 1.042 17 V CA -0.695 61.606 62.300 0.001 0.000 0.877 17 V CB 1.518 33.343 31.823 0.003 0.000 0.996 17 V HN 0.801 nan 8.190 nan 0.000 0.425 18 V N 0.485 120.396 119.914 -0.006 0.000 3.102 18 V HA 0.741 4.857 4.120 -0.008 0.000 0.312 18 V C -0.876 175.210 176.094 -0.013 0.000 1.135 18 V CA -0.888 61.405 62.300 -0.012 0.000 1.022 18 V CB 2.254 34.065 31.823 -0.021 0.000 1.056 18 V HN 0.715 nan 8.190 nan 0.000 0.436 19 D N 1.854 122.245 120.400 -0.016 0.000 2.295 19 D HA 0.628 5.264 4.640 -0.008 0.000 0.248 19 D C 0.221 176.496 176.300 -0.042 0.000 1.154 19 D CA 0.515 54.508 54.000 -0.011 0.000 0.857 19 D CB 1.399 42.200 40.800 0.002 0.000 1.117 19 D HN 1.144 nan 8.370 nan 0.000 0.468 20 A N 4.544 127.345 122.820 -0.031 0.000 2.316 20 A HA 0.617 4.932 4.320 -0.008 0.000 0.284 20 A C -2.251 175.280 177.584 -0.088 0.000 1.115 20 A CA -1.133 50.869 52.037 -0.060 0.000 0.812 20 A CB 0.281 19.265 19.000 -0.026 0.000 1.064 20 A HN 0.520 nan 8.150 nan 0.000 0.489 21 P HA 0.349 nan 4.420 nan 0.000 0.276 21 P C -0.636 176.683 177.300 0.033 0.000 1.252 21 P CA -0.544 62.383 63.100 -0.290 0.000 0.802 21 P CB 0.444 31.860 31.700 -0.474 0.000 1.035 22 c N 0.669 119.424 118.600 0.259 0.000 2.652 22 c HA 0.435 5.000 4.570 -0.008 0.000 0.412 22 c C 1.065 175.229 174.090 0.124 0.000 1.294 22 c CA 0.343 56.787 56.329 0.192 0.000 2.127 22 c CB -0.088 42.546 42.510 0.206 0.000 2.691 22 c HN 0.535 nan 8.230 nan 0.000 0.615 23 S N 2.564 118.304 115.700 0.067 0.000 2.532 23 S HA 0.795 5.261 4.470 -0.008 0.000 0.301 23 S C -0.586 174.034 174.600 0.034 0.000 1.083 23 S CA -0.610 57.620 58.200 0.050 0.000 1.025 23 S CB 0.652 63.869 63.200 0.028 0.000 1.056 23 S HN 0.692 nan 8.310 nan 0.000 0.494 24 I N 1.673 122.267 120.570 0.039 0.000 2.797 24 I HA 0.928 5.093 4.170 -0.008 0.000 0.307 24 I C -0.707 175.404 176.117 -0.010 0.000 1.033 24 I CA -0.654 60.649 61.300 0.005 0.000 1.071 24 I CB 1.384 39.390 38.000 0.010 0.000 1.255 24 I HN 0.798 nan 8.210 nan 0.000 0.445 25 S N 3.559 119.239 115.700 -0.035 0.000 2.587 25 S HA 0.673 5.139 4.470 -0.008 0.000 0.269 25 S C -1.096 173.479 174.600 -0.041 0.000 1.154 25 S CA -0.848 57.335 58.200 -0.029 0.000 0.824 25 S CB 2.398 65.586 63.200 -0.019 0.000 1.118 25 S HN 0.843 nan 8.310 nan 0.000 0.462 26 Q N -0.399 119.382 119.800 -0.031 0.000 2.683 26 Q HA 0.648 4.983 4.340 -0.008 0.000 0.302 26 Q C 0.955 176.941 176.000 -0.022 0.000 1.042 26 Q CA -0.732 55.052 55.803 -0.031 0.000 0.773 26 Q CB 1.067 29.785 28.738 -0.033 0.000 1.508 26 Q HN 0.795 nan 8.270 nan 0.000 0.459 27 K N 0.063 120.451 120.400 -0.020 0.000 2.147 27 K HA -0.032 4.283 4.320 -0.008 0.000 0.205 27 K C 1.036 177.625 176.600 -0.018 0.000 1.049 27 K CA 1.780 58.057 56.287 -0.017 0.000 0.936 27 K CB -0.542 31.949 32.500 -0.016 0.000 0.722 27 K HN 0.567 nan 8.250 nan 0.000 0.446 28 S N -1.143 114.544 115.700 -0.022 0.000 2.480 28 S HA 0.635 5.100 4.470 -0.008 0.000 0.286 28 S C 1.296 175.887 174.600 -0.015 0.000 1.180 28 S CA -0.269 57.918 58.200 -0.021 0.000 1.075 28 S CB 1.838 65.022 63.200 -0.027 0.000 0.996 28 S HN 0.550 nan 8.310 nan 0.000 0.487 29 A N 2.143 124.956 122.820 -0.012 0.000 2.024 29 A HA -0.123 4.192 4.320 -0.008 0.000 0.220 29 A C 1.551 179.132 177.584 -0.005 0.000 1.164 29 A CA 1.654 53.686 52.037 -0.008 0.000 0.643 29 A CB -0.704 18.292 19.000 -0.007 0.000 0.806 29 A HN 0.950 nan 8.150 nan 0.000 0.451 30 D N -1.325 119.071 120.400 -0.006 0.000 2.342 30 D HA 0.069 4.705 4.640 -0.008 0.000 0.221 30 D C 0.076 176.377 176.300 0.001 0.000 1.101 30 D CA 0.032 54.031 54.000 -0.001 0.000 0.837 30 D CB -0.871 39.928 40.800 -0.002 0.000 0.938 30 D HN 0.493 nan 8.370 nan 0.000 0.508 31 Q N 0.006 119.803 119.800 -0.005 0.000 2.453 31 Q HA -0.179 4.156 4.340 -0.008 0.000 0.330 31 Q C -0.642 175.358 176.000 -0.000 0.000 1.417 31 Q CA 0.889 56.689 55.803 -0.005 0.000 0.902 31 Q CB -2.112 26.627 28.738 0.002 0.000 1.154 31 Q HN 0.623 nan 8.270 nan 0.000 0.395 32 S N -0.515 115.177 115.700 -0.013 0.000 2.661 32 S HA 0.920 5.385 4.470 -0.008 0.000 0.285 32 S C -0.355 174.212 174.600 -0.055 0.000 1.138 32 S CA -0.950 57.241 58.200 -0.015 0.000 0.855 32 S CB 2.435 65.630 63.200 -0.009 0.000 1.136 32 S HN 0.530 nan 8.310 nan 0.000 0.484 33 I N -0.991 119.522 120.570 -0.097 0.000 2.533 33 I HA 0.694 4.859 4.170 -0.008 0.000 0.290 33 I C -1.635 174.304 176.117 -0.296 0.000 1.056 33 I CA -0.693 60.483 61.300 -0.208 0.000 1.057 33 I CB 1.923 39.752 38.000 -0.285 0.000 1.240 33 I HN 0.605 nan 8.210 nan 0.000 0.423 34 D N 4.239 124.485 120.400 -0.257 0.000 2.232 34 D HA 0.396 5.032 4.640 -0.008 0.000 0.242 34 D C -0.163 175.993 176.300 -0.240 0.000 1.093 34 D CA -0.324 53.569 54.000 -0.179 0.000 0.845 34 D CB 1.024 41.770 40.800 -0.090 0.000 1.124 34 D HN 0.480 nan 8.370 nan 0.000 0.467 35 F N 2.483 122.450 119.950 0.027 0.000 2.797 35 F HA 0.306 4.828 4.527 -0.008 0.000 0.302 35 F C 1.869 177.702 175.800 0.056 0.000 1.130 35 F CA 0.529 58.581 58.000 0.087 0.000 1.387 35 F CB -0.175 38.965 39.000 0.233 0.000 1.107 35 F HN 0.649 nan 8.300 nan 0.000 0.577 36 G N 0.332 109.213 108.800 0.134 0.000 2.645 36 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.246 36 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.246 36 G C -0.530 174.426 174.900 0.094 0.000 1.322 36 G CA -0.819 44.326 45.100 0.076 0.000 0.898 36 G HN 0.083 nan 8.290 nan 0.000 0.573 37 Q N -0.500 119.339 119.800 0.066 0.000 2.259 37 Q HA 0.749 5.084 4.340 -0.008 0.000 0.246 37 Q C 0.348 176.405 176.000 0.095 0.000 0.920 37 Q CA -0.080 55.764 55.803 0.068 0.000 0.895 37 Q CB 1.370 30.129 28.738 0.035 0.000 1.220 37 Q HN 0.566 nan 8.270 nan 0.000 0.439 38 L N 0.166 121.460 121.223 0.117 0.000 2.409 38 L HA 0.404 4.740 4.340 -0.008 0.000 0.262 38 L C -0.057 176.877 176.870 0.107 0.000 0.992 38 L CA -0.918 53.997 54.840 0.125 0.000 0.817 38 L CB 2.265 44.431 42.059 0.179 0.000 1.350 38 L HN 0.503 nan 8.230 nan 0.000 0.411 39 S N 1.093 116.858 115.700 0.108 0.000 2.481 39 S HA 0.277 4.742 4.470 -0.008 0.000 0.276 39 S C 1.017 175.699 174.600 0.138 0.000 1.247 39 S CA 0.272 58.540 58.200 0.113 0.000 1.053 39 S CB 1.299 64.570 63.200 0.118 0.000 0.925 39 S HN 0.704 nan 8.310 nan 0.000 0.491 40 K N 3.783 124.237 120.400 0.091 0.000 2.032 40 K HA -0.116 4.199 4.320 -0.008 0.000 0.209 40 K C 2.450 179.087 176.600 0.061 0.000 1.048 40 K CA 2.328 58.654 56.287 0.064 0.000 0.927 40 K CB -1.703 30.824 32.500 0.045 0.000 0.712 40 K HN 0.995 nan 8.250 nan 0.000 0.441 41 S N -0.124 115.622 115.700 0.077 0.000 2.368 41 S HA -0.121 4.345 4.470 -0.008 0.000 0.225 41 S C 2.019 176.677 174.600 0.096 0.000 1.030 41 S CA 1.313 59.555 58.200 0.070 0.000 0.999 41 S CB -0.624 62.620 63.200 0.074 0.000 0.844 41 S HN 0.524 nan 8.310 nan 0.000 0.459 42 F N 2.605 122.552 119.950 -0.006 0.000 2.069 42 F HA -0.012 4.513 4.527 -0.004 0.000 0.298 42 F C 2.096 177.885 175.800 -0.019 0.000 1.113 42 F CA 1.121 59.116 58.000 -0.008 0.000 1.214 42 F CB -0.481 38.519 39.000 -0.000 0.000 0.978 42 F HN 0.095 nan 8.300 nan 0.000 0.474 43 L N 0.383 121.618 121.223 0.020 0.000 2.083 43 L HA -0.198 4.137 4.340 -0.008 0.000 0.209 43 L C 2.391 179.178 176.870 -0.139 0.000 1.083 43 L CA 1.903 56.682 54.840 -0.102 0.000 0.752 43 L CB -1.737 40.303 42.059 -0.031 0.000 0.899 43 L HN 0.250 nan 8.230 nan 0.000 0.433 44 E N 0.397 120.548 120.200 -0.081 0.000 2.110 44 E HA -0.152 4.194 4.350 -0.008 0.000 0.193 44 E C 2.040 178.578 176.600 -0.104 0.000 0.988 44 E CA 1.425 57.778 56.400 -0.078 0.000 0.804 44 E CB -0.072 29.605 29.700 -0.038 0.000 0.745 44 E HN 0.332 nan 8.360 nan 0.000 0.458 45 A N -0.870 121.871 122.820 -0.132 0.000 2.206 45 A HA 0.314 4.630 4.320 -0.008 0.000 0.211 45 A C 1.727 179.192 177.584 -0.198 0.000 1.158 45 A CA 1.091 53.041 52.037 -0.144 0.000 0.761 45 A CB -0.474 18.449 19.000 -0.128 0.000 0.801 45 A HN 0.539 nan 8.150 nan 0.000 0.473 46 G N -2.522 106.126 108.800 -0.252 0.000 2.175 46 G HA2 0.058 4.014 3.960 -0.008 0.000 0.182 46 G HA3 0.058 4.014 3.960 -0.008 0.000 0.182 46 G C 0.580 175.269 174.900 -0.352 0.000 1.003 46 G CA 0.018 44.973 45.100 -0.241 0.000 0.666 46 G HN 1.259 nan 8.290 nan 0.000 0.506 47 G N -0.832 107.584 108.800 -0.639 0.000 2.507 47 G HA2 0.659 4.615 3.960 -0.008 0.000 0.271 47 G HA3 0.659 4.615 3.960 -0.008 0.000 0.271 47 G C -0.240 174.404 174.900 -0.426 0.000 1.189 47 G CA 0.150 44.654 45.100 -0.995 0.000 0.859 47 G HN 0.919 nan 8.290 nan 0.000 0.542 48 V N 0.138 119.985 119.914 -0.111 0.000 2.960 48 V HA 0.560 4.676 4.120 -0.008 0.000 0.315 48 V C 0.638 176.854 176.094 0.203 0.000 1.087 48 V CA -0.601 61.718 62.300 0.032 0.000 0.982 48 V CB 2.054 33.882 31.823 0.008 0.000 1.039 48 V HN 1.110 nan 8.190 nan 0.000 0.437 49 S N 2.245 118.030 115.700 0.142 0.000 2.600 49 S HA 0.320 4.786 4.470 -0.008 0.000 0.265 49 S C -0.099 174.605 174.600 0.174 0.000 1.325 49 S CA -0.399 57.911 58.200 0.184 0.000 1.002 49 S CB 0.489 63.797 63.200 0.180 0.000 0.921 49 S HN 0.735 nan 8.310 nan 0.000 0.554 50 K N 1.589 122.088 120.400 0.164 0.000 2.401 50 K HA 0.186 4.501 4.320 -0.008 0.000 0.278 50 K C -2.397 174.292 176.600 0.148 0.000 1.018 50 K CA -1.615 54.749 56.287 0.128 0.000 0.981 50 K CB 0.061 32.616 32.500 0.092 0.000 0.933 50 K HN 0.428 nan 8.250 nan 0.000 0.477 51 P HA 0.001 nan 4.420 nan 0.000 0.271 51 P C -0.734 176.625 177.300 0.099 0.000 1.233 51 P CA 0.155 63.329 63.100 0.124 0.000 0.764 51 P CB 0.623 32.377 31.700 0.090 0.000 0.825 52 M N 2.284 121.948 119.600 0.108 0.000 2.277 52 M HA 0.233 4.708 4.480 -0.008 0.000 0.350 52 M C 0.177 176.489 176.300 0.021 0.000 1.180 52 M CA -0.561 54.748 55.300 0.014 0.000 1.103 52 M CB 0.187 32.704 32.600 -0.140 0.000 1.577 52 M HN 0.188 nan 8.290 nan 0.000 0.459 53 D N 2.846 123.250 120.400 0.006 0.000 2.358 53 D HA 0.207 4.843 4.640 -0.008 0.000 0.258 53 D C -0.476 175.846 176.300 0.037 0.000 1.223 53 D CA 0.236 54.259 54.000 0.039 0.000 0.886 53 D CB 0.537 41.356 40.800 0.032 0.000 1.120 53 D HN 0.445 nan 8.370 nan 0.000 0.482 54 L N 3.703 124.983 121.223 0.095 0.000 2.335 54 L HA 0.237 4.572 4.340 -0.008 0.000 0.268 54 L C -0.919 176.040 176.870 0.148 0.000 1.037 54 L CA -0.616 54.278 54.840 0.090 0.000 0.895 54 L CB 0.418 42.538 42.059 0.102 0.000 1.266 54 L HN 0.160 nan 8.230 nan 0.000 0.439 55 D N 5.707 126.157 120.400 0.084 0.000 2.193 55 D HA 0.436 5.072 4.640 -0.008 0.000 0.244 55 D C -0.217 176.068 176.300 -0.026 0.000 1.064 55 D CA -0.007 54.027 54.000 0.056 0.000 0.845 55 D CB 2.651 43.494 40.800 0.072 0.000 1.148 55 D HN 0.358 nan 8.370 nan 0.000 0.464 56 I N 1.590 122.114 120.570 -0.077 0.000 2.382 56 I HA 0.134 4.299 4.170 -0.008 0.000 0.285 56 I C 0.370 176.391 176.117 -0.160 0.000 1.007 56 I CA -0.692 60.514 61.300 -0.155 0.000 1.142 56 I CB 1.662 39.470 38.000 -0.320 0.000 1.289 56 I HN 0.200 nan 8.210 nan 0.000 0.453 57 E N 7.593 127.720 120.200 -0.121 0.000 2.194 57 E HA 0.357 4.702 4.350 -0.008 0.000 0.284 57 E C -1.152 175.385 176.600 -0.105 0.000 1.035 57 E CA -0.577 55.758 56.400 -0.109 0.000 0.836 57 E CB 0.911 30.570 29.700 -0.069 0.000 1.070 57 E HN 0.548 nan 8.360 nan 0.000 0.401 58 L N 6.181 127.323 121.223 -0.135 0.000 2.278 58 L HA 0.318 4.653 4.340 -0.008 0.000 0.287 58 L C -0.028 176.797 176.870 -0.075 0.000 1.072 58 L CA -0.684 54.071 54.840 -0.142 0.000 0.819 58 L CB 0.596 42.477 42.059 -0.297 0.000 1.176 58 L HN 0.453 nan 8.230 nan 0.000 0.435 59 V N 0.270 120.163 119.914 -0.035 0.000 3.158 59 V HA 0.580 4.696 4.120 -0.008 0.000 0.315 59 V C 0.327 176.427 176.094 0.009 0.000 1.148 59 V CA -0.947 61.346 62.300 -0.012 0.000 1.042 59 V CB 1.795 33.611 31.823 -0.010 0.000 1.101 59 V HN 0.823 nan 8.190 nan 0.000 0.448 60 N N -0.610 118.098 118.700 0.012 0.000 2.693 60 N HA -0.169 4.566 4.740 -0.008 0.000 0.249 60 N C -0.064 175.465 175.510 0.031 0.000 1.119 60 N CA 1.407 54.468 53.050 0.018 0.000 0.717 60 N CB -1.846 36.649 38.487 0.013 0.000 1.071 60 N HN 1.494 nan 8.380 nan 0.000 0.555 61 c N -4.963 113.665 118.600 0.047 0.000 3.323 61 c HA 0.795 5.361 4.570 -0.008 0.000 0.324 61 c C 0.084 174.229 174.090 0.091 0.000 1.428 61 c CA -0.471 55.906 56.329 0.080 0.000 1.368 61 c CB 1.066 43.658 42.510 0.137 0.000 1.731 61 c HN 0.393 nan 8.230 nan 0.000 0.455 62 D N -0.596 119.876 120.400 0.120 0.000 2.347 62 D HA 0.603 5.238 4.640 -0.008 0.000 0.235 62 D C 0.771 177.182 176.300 0.184 0.000 1.149 62 D CA 0.133 54.202 54.000 0.115 0.000 0.850 62 D CB 0.963 41.818 40.800 0.092 0.000 1.061 62 D HN 1.765 nan 8.370 nan 0.000 0.487 63 I N 1.158 121.828 120.570 0.166 0.000 3.334 63 I HA 0.108 4.273 4.170 -0.008 0.000 0.282 63 I C 2.299 178.568 176.117 0.254 0.000 1.313 63 I CA 1.352 62.799 61.300 0.244 0.000 1.396 63 I CB -1.441 36.630 38.000 0.118 0.000 1.054 63 I HN 0.664 nan 8.210 nan 0.000 0.495 64 T N -2.104 112.544 114.554 0.157 0.000 3.802 64 T HA 0.545 4.890 4.350 -0.008 0.000 0.243 64 T C 0.873 175.613 174.700 0.066 0.000 0.934 64 T CA 0.571 62.730 62.100 0.099 0.000 0.931 64 T CB -0.478 68.428 68.868 0.063 0.000 1.167 64 T HN 1.317 nan 8.240 nan 0.000 0.655 65 A N -0.204 122.662 122.820 0.077 0.000 2.591 65 A HA 0.528 4.844 4.320 -0.008 0.000 0.204 65 A C 0.897 178.300 177.584 -0.300 0.000 1.410 65 A CA -0.421 51.532 52.037 -0.140 0.000 1.065 65 A CB 0.146 18.998 19.000 -0.246 0.000 1.362 65 A HN 0.505 nan 8.150 nan 0.000 0.566 66 F N 1.210 121.169 119.950 0.015 0.000 2.682 66 F HA 0.347 4.870 4.527 -0.006 0.000 0.308 66 F C 0.856 176.665 175.800 0.015 0.000 1.093 66 F CA -0.196 57.814 58.000 0.016 0.000 1.244 66 F CB 0.360 39.379 39.000 0.032 0.000 1.052 66 F HN -0.093 nan 8.300 nan 0.000 0.573 67 K N 0.747 121.248 120.400 0.169 0.000 2.230 67 K HA 0.428 4.744 4.320 -0.008 0.000 0.253 67 K C 0.532 177.171 176.600 0.066 0.000 1.008 67 K CA 0.083 56.432 56.287 0.104 0.000 0.910 67 K CB 0.342 32.889 32.500 0.078 0.000 0.994 67 K HN 0.196 nan 8.250 nan 0.000 0.495 68 G N -0.645 108.186 108.800 0.052 0.000 2.453 68 G HA2 0.662 4.617 3.960 -0.008 0.000 0.323 68 G HA3 0.662 4.617 3.960 -0.008 0.000 0.323 68 G C -0.476 174.440 174.900 0.027 0.000 1.198 68 G CA -0.159 44.963 45.100 0.036 0.000 0.959 68 G HN 0.774 nan 8.290 nan 0.000 0.482 75 G N 0.259 109.003 108.800 -0.094 0.000 2.731 75 G HA2 0.540 4.496 3.960 -0.008 0.000 0.298 75 G HA3 0.540 4.496 3.960 -0.008 0.000 0.298 75 G C 0.387 175.192 174.900 -0.158 0.000 1.424 75 G CA 0.617 45.625 45.100 -0.154 0.000 1.029 75 G HN 1.506 nan 8.290 nan 0.000 0.518 76 T N -1.597 112.849 114.554 -0.180 0.000 3.122 76 T HA 0.304 4.649 4.350 -0.008 0.000 0.250 76 T C 0.234 174.809 174.700 -0.209 0.000 1.067 76 T CA -0.067 61.950 62.100 -0.139 0.000 0.966 76 T CB 0.227 69.051 68.868 -0.074 0.000 1.002 76 T HN 0.389 nan 8.240 nan 0.000 0.542 77 V N 0.998 120.698 119.914 -0.357 0.000 2.447 77 V HA 0.696 4.812 4.120 -0.008 0.000 0.292 77 V C 0.228 176.076 176.094 -0.410 0.000 1.021 77 V CA -1.494 60.489 62.300 -0.528 0.000 0.850 77 V CB 0.803 32.123 31.823 -0.839 0.000 1.005 77 V HN 0.516 nan 8.190 nan 0.000 0.426 78 K N 4.142 124.357 120.400 -0.309 0.000 2.270 78 K HA 0.775 5.091 4.320 -0.008 0.000 0.276 78 K C -0.774 175.681 176.600 -0.241 0.000 1.023 78 K CA -0.168 55.990 56.287 -0.215 0.000 0.955 78 K CB 1.159 33.567 32.500 -0.154 0.000 0.975 78 K HN 0.785 nan 8.250 nan 0.000 0.471 79 L N 0.928 122.045 121.223 -0.175 0.000 2.365 79 L HA 0.847 5.183 4.340 -0.008 0.000 0.273 79 L C -0.446 176.322 176.870 -0.170 0.000 1.000 79 L CA -0.598 54.107 54.840 -0.224 0.000 0.819 79 L CB 2.007 44.024 42.059 -0.069 0.000 1.284 79 L HN 0.978 nan 8.230 nan 0.000 0.418 80 A N 3.535 126.175 122.820 -0.299 0.000 2.604 80 A HA 0.704 5.019 4.320 -0.008 0.000 0.295 80 A C -1.920 175.534 177.584 -0.217 0.000 1.067 80 A CA -0.436 51.519 52.037 -0.137 0.000 0.683 80 A CB 1.110 20.065 19.000 -0.076 0.000 1.281 80 A HN 0.533 nan 8.150 nan 0.000 0.407 81 F N 0.495 120.402 119.950 -0.071 0.000 2.458 81 F HA 0.763 5.285 4.527 -0.008 0.000 0.330 81 F C 0.827 176.676 175.800 0.082 0.000 1.082 81 F CA 0.052 58.053 58.000 0.002 0.000 0.995 81 F CB 2.693 41.576 39.000 -0.195 0.000 1.170 81 F HN 0.462 nan 8.300 nan 0.000 0.478 82 T N 1.135 115.927 114.554 0.397 0.000 2.952 82 T HA 0.758 5.103 4.350 -0.008 0.000 0.305 82 T C -0.590 174.315 174.700 0.342 0.000 1.064 82 T CA -0.870 61.428 62.100 0.330 0.000 1.008 82 T CB 1.761 70.726 68.868 0.162 0.000 1.078 82 T HN 0.987 nan 8.240 nan 0.000 0.459 83 G N 3.044 112.009 108.800 0.275 0.000 2.387 83 G HA2 0.600 4.555 3.960 -0.008 0.000 0.294 83 G HA3 0.600 4.555 3.960 -0.008 0.000 0.294 83 G C -3.319 171.610 174.900 0.048 0.000 1.509 83 G CA -0.929 44.237 45.100 0.110 0.000 0.806 83 G HN 0.518 nan 8.290 nan 0.000 0.546 84 P HA 0.333 nan 4.420 nan 0.000 0.268 84 P C -0.017 177.258 177.300 -0.043 0.000 1.204 84 P CA 0.166 63.261 63.100 -0.008 0.000 0.768 84 P CB 0.925 32.615 31.700 -0.016 0.000 0.842 85 I N -0.211 120.361 120.570 0.003 0.000 2.750 85 I HA 0.453 4.619 4.170 -0.008 0.000 0.308 85 I C -0.223 175.905 176.117 0.018 0.000 1.016 85 I CA -1.637 59.670 61.300 0.012 0.000 1.098 85 I CB 1.920 39.971 38.000 0.084 0.000 1.279 85 I HN -0.070 nan 8.210 nan 0.000 0.454 86 V N 3.586 123.519 119.914 0.032 0.000 2.421 86 V HA -0.017 4.098 4.120 -0.008 0.000 0.271 86 V C 0.634 176.793 176.094 0.107 0.000 1.031 86 V CA 0.021 62.354 62.300 0.055 0.000 1.032 86 V CB -0.379 31.475 31.823 0.052 0.000 1.009 86 V HN 0.849 nan 8.190 nan 0.000 0.477 87 N N 4.569 123.308 118.700 0.065 0.000 2.030 87 N HA 0.075 4.810 4.740 -0.008 0.000 0.292 87 N C 1.209 176.731 175.510 0.021 0.000 1.315 87 N CA 1.688 54.761 53.050 0.038 0.000 0.810 87 N CB 0.174 38.676 38.487 0.026 0.000 1.048 87 N HN 1.084 nan 8.380 nan 0.000 0.492 88 G N 2.791 111.543 108.800 -0.080 0.000 2.157 88 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.248 88 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.248 88 G C -0.454 174.053 174.900 -0.656 0.000 0.979 88 G CA 0.241 45.159 45.100 -0.304 0.000 0.650 88 G HN 0.815 nan 8.290 nan 0.000 0.529 89 H N 0.207 119.287 119.070 0.017 0.000 2.596 89 H HA 0.328 4.879 4.556 -0.007 0.000 0.240 89 H C 1.377 176.738 175.328 0.055 0.000 1.406 89 H CA 0.235 56.298 56.048 0.025 0.000 1.504 89 H CB 0.674 30.442 29.762 0.009 0.000 1.688 89 H HN 0.383 nan 8.280 nan 0.000 0.546 90 S N 0.307 116.079 115.700 0.120 0.000 2.493 90 S HA -0.174 4.292 4.470 -0.008 0.000 0.243 90 S C 1.209 175.953 174.600 0.241 0.000 0.991 90 S CA 1.359 59.652 58.200 0.155 0.000 0.957 90 S CB -0.012 63.247 63.200 0.098 0.000 0.756 90 S HN 0.587 nan 8.310 nan 0.000 0.521 91 D N 0.772 121.296 120.400 0.206 0.000 2.340 91 D HA 0.049 4.685 4.640 -0.008 0.000 0.217 91 D C -0.125 176.330 176.300 0.257 0.000 1.081 91 D CA -0.106 54.027 54.000 0.221 0.000 0.842 91 D CB -0.256 40.616 40.800 0.120 0.000 0.934 91 D HN 0.532 nan 8.370 nan 0.000 0.511 92 E N 0.788 121.107 120.200 0.199 0.000 2.141 92 E HA 0.242 4.588 4.350 -0.008 0.000 0.259 92 E C -0.914 175.643 176.600 -0.070 0.000 0.883 92 E CA -1.029 55.404 56.400 0.055 0.000 0.744 92 E CB 2.125 31.828 29.700 0.006 0.000 1.150 92 E HN 0.035 nan 8.360 nan 0.000 0.420 93 L N 4.062 125.111 121.223 -0.291 0.000 2.407 93 L HA 0.117 4.452 4.340 -0.008 0.000 0.282 93 L C 0.117 176.805 176.870 -0.303 0.000 1.110 93 L CA 0.086 54.587 54.840 -0.565 0.000 0.863 93 L CB 0.098 41.551 42.059 -1.009 0.000 1.207 93 L HN 0.406 nan 8.230 nan 0.000 0.454 94 D N 2.652 122.930 120.400 -0.204 0.000 2.449 94 D HA 0.093 4.729 4.640 -0.008 0.000 0.236 94 D C -0.118 176.105 176.300 -0.129 0.000 1.149 94 D CA 0.461 54.378 54.000 -0.138 0.000 0.878 94 D CB 0.944 41.695 40.800 -0.081 0.000 1.198 94 D HN 0.709 nan 8.370 nan 0.000 0.446 95 T N 0.282 114.772 114.554 -0.106 0.000 2.927 95 T HA 0.478 4.823 4.350 -0.008 0.000 0.286 95 T C 0.024 174.726 174.700 0.004 0.000 1.040 95 T CA -1.094 60.979 62.100 -0.046 0.000 1.010 95 T CB 1.248 70.074 68.868 -0.070 0.000 1.177 95 T HN 0.244 nan 8.240 nan 0.000 0.546 96 N N -0.326 118.411 118.700 0.062 0.000 2.443 96 N HA 0.583 5.318 4.740 -0.008 0.000 0.295 96 N C 0.898 176.461 175.510 0.088 0.000 1.076 96 N CA 0.204 53.289 53.050 0.057 0.000 0.919 96 N CB 1.543 40.061 38.487 0.051 0.000 1.176 96 N HN 1.222 nan 8.380 nan 0.000 0.487 97 G N -0.196 108.639 108.800 0.058 0.000 2.227 97 G HA2 -0.133 3.822 3.960 -0.008 0.000 0.168 97 G HA3 -0.133 3.822 3.960 -0.008 0.000 0.168 97 G C 0.635 175.563 174.900 0.046 0.000 1.006 97 G CA 0.335 45.473 45.100 0.063 0.000 0.684 97 G HN 1.075 nan 8.290 nan 0.000 0.489 98 G N 0.069 108.885 108.800 0.028 0.000 2.321 98 G HA2 -0.087 3.868 3.960 -0.008 0.000 0.287 98 G HA3 -0.087 3.868 3.960 -0.008 0.000 0.287 98 G C 1.345 176.250 174.900 0.009 0.000 1.018 98 G CA 2.144 47.251 45.100 0.011 0.000 0.855 98 G HN 2.126 nan 8.290 nan 0.000 0.507 99 T N -3.536 111.027 114.554 0.016 0.000 3.067 99 T HA 0.377 4.722 4.350 -0.008 0.000 0.261 99 T C 2.410 177.086 174.700 -0.039 0.000 1.110 99 T CA 1.482 63.587 62.100 0.009 0.000 1.113 99 T CB 0.180 69.078 68.868 0.050 0.000 0.917 99 T HN 2.126 nan 8.240 nan 0.000 0.499 100 G N 1.072 109.835 108.800 -0.060 0.000 2.176 100 G HA2 -0.195 3.761 3.960 -0.008 0.000 0.253 100 G HA3 -0.195 3.761 3.960 -0.008 0.000 0.253 100 G C -0.043 174.775 174.900 -0.137 0.000 0.979 100 G CA 0.149 45.200 45.100 -0.082 0.000 0.641 100 G HN 0.626 nan 8.290 nan 0.000 0.530 101 L N 0.336 121.440 121.223 -0.199 0.000 2.439 101 L HA 0.776 5.111 4.340 -0.008 0.000 0.259 101 L C 0.713 177.390 176.870 -0.322 0.000 1.129 101 L CA -0.234 54.416 54.840 -0.317 0.000 0.803 101 L CB 1.492 43.224 42.059 -0.545 0.000 1.161 101 L HN 0.416 nan 8.230 nan 0.000 0.462 102 A N 1.802 124.418 122.820 -0.341 0.000 2.498 102 A HA 0.806 5.121 4.320 -0.008 0.000 0.298 102 A C -1.032 176.358 177.584 -0.322 0.000 1.075 102 A CA -0.533 51.333 52.037 -0.286 0.000 0.714 102 A CB 1.430 20.310 19.000 -0.200 0.000 1.299 102 A HN 0.573 nan 8.150 nan 0.000 0.407 103 I N 1.175 121.581 120.570 -0.274 0.000 2.441 103 I HA 0.491 4.656 4.170 -0.008 0.000 0.295 103 I C -0.829 175.233 176.117 -0.092 0.000 0.994 103 I CA -0.932 60.236 61.300 -0.220 0.000 1.144 103 I CB 1.903 39.794 38.000 -0.180 0.000 1.314 103 I HN 0.305 nan 8.210 nan 0.000 0.445 104 V N 6.930 126.835 119.914 -0.015 0.000 2.495 104 V HA 0.457 4.573 4.120 -0.008 0.000 0.298 104 V C -0.313 175.847 176.094 0.110 0.000 1.031 104 V CA -0.598 61.744 62.300 0.070 0.000 0.871 104 V CB 2.366 34.207 31.823 0.029 0.000 0.988 104 V HN 0.393 nan 8.190 nan 0.000 0.432 105 V N 4.902 124.893 119.914 0.128 0.000 2.487 105 V HA 0.484 4.600 4.120 -0.008 0.000 0.298 105 V C -0.349 175.765 176.094 0.033 0.000 1.028 105 V CA -0.601 61.734 62.300 0.058 0.000 0.860 105 V CB 1.698 33.481 31.823 -0.066 0.000 0.991 105 V HN 0.916 nan 8.190 nan 0.000 0.427 106 Q N 2.224 122.083 119.800 0.098 0.000 2.293 106 Q HA 0.616 4.951 4.340 -0.008 0.000 0.261 106 Q C 0.593 176.711 176.000 0.197 0.000 0.960 106 Q CA -0.006 55.863 55.803 0.110 0.000 0.882 106 Q CB 2.025 30.810 28.738 0.079 0.000 1.275 106 Q HN 0.884 nan 8.270 nan 0.000 0.445 107 G N 2.070 110.974 108.800 0.173 0.000 2.549 107 G HA2 0.347 4.302 3.960 -0.008 0.000 0.219 107 G HA3 0.347 4.302 3.960 -0.008 0.000 0.219 107 G C -0.342 174.513 174.900 -0.076 0.000 1.677 107 G CA 0.380 45.510 45.100 0.050 0.000 0.929 107 G HN 0.656 nan 8.290 nan 0.000 0.549 108 A N -0.891 121.908 122.820 -0.034 0.000 3.204 108 A HA 0.590 4.905 4.320 -0.008 0.000 0.327 108 A C 0.941 178.526 177.584 0.000 0.000 0.998 108 A CA 0.682 52.702 52.037 -0.029 0.000 0.891 108 A CB -0.355 18.625 19.000 -0.033 0.000 1.061 108 A HN 2.047 nan 8.150 nan 0.000 0.478 109 G N -0.892 107.913 108.800 0.008 0.000 2.176 109 G HA2 0.190 4.145 3.960 -0.008 0.000 0.253 109 G HA3 0.190 4.145 3.960 -0.008 0.000 0.253 109 G C 0.377 175.289 174.900 0.020 0.000 0.979 109 G CA 0.812 45.920 45.100 0.013 0.000 0.641 109 G HN 1.673 nan 8.290 nan 0.000 0.530 110 K N -0.249 120.168 120.400 0.028 0.000 2.385 110 K HA 0.789 5.105 4.320 -0.008 0.000 0.248 110 K C -0.215 176.408 176.600 0.039 0.000 0.955 110 K CA -0.160 56.147 56.287 0.032 0.000 0.816 110 K CB 0.872 33.394 32.500 0.036 0.000 1.250 110 K HN 0.436 nan 8.250 nan 0.000 0.434 111 N N -0.055 118.661 118.700 0.026 0.000 2.509 111 N HA 0.486 5.221 4.740 -0.008 0.000 0.287 111 N C -0.527 174.964 175.510 -0.031 0.000 1.121 111 N CA -0.680 52.377 53.050 0.012 0.000 0.977 111 N CB 1.698 40.196 38.487 0.018 0.000 1.167 111 N HN 0.386 nan 8.380 nan 0.000 0.476 112 V N 1.968 121.809 119.914 -0.121 0.000 2.686 112 V HA 0.307 4.422 4.120 -0.008 0.000 0.295 112 V C 0.109 175.976 176.094 -0.379 0.000 1.057 112 V CA -0.451 61.662 62.300 -0.312 0.000 1.012 112 V CB 1.391 32.782 31.823 -0.720 0.000 1.006 112 V HN 0.399 nan 8.190 nan 0.000 0.477 113 V N 1.082 120.770 119.914 -0.377 0.000 2.769 113 V HA 0.587 4.703 4.120 -0.008 0.000 0.312 113 V C -0.432 175.438 176.094 -0.374 0.000 1.061 113 V CA -0.512 61.647 62.300 -0.235 0.000 0.931 113 V CB 1.690 33.483 31.823 -0.049 0.000 1.010 113 V HN 0.614 nan 8.190 nan 0.000 0.433 114 F N 0.917 120.907 119.950 0.066 0.000 2.661 114 F HA 0.255 4.777 4.527 -0.008 0.000 0.306 114 F C 1.469 177.312 175.800 0.071 0.000 1.094 114 F CA -0.382 57.674 58.000 0.093 0.000 1.254 114 F CB 0.184 39.231 39.000 0.080 0.000 1.040 114 F HN 0.671 nan 8.300 nan 0.000 0.562 115 D N -0.242 120.268 120.400 0.184 0.000 2.324 115 D HA 0.128 4.764 4.640 -0.008 0.000 0.235 115 D C 1.422 177.774 176.300 0.086 0.000 1.095 115 D CA 0.517 54.589 54.000 0.120 0.000 0.871 115 D CB -0.366 40.483 40.800 0.081 0.000 0.906 115 D HN 0.240 nan 8.370 nan 0.000 0.522 116 G N -0.517 108.337 108.800 0.090 0.000 2.452 116 G HA2 -0.150 3.806 3.960 -0.008 0.000 0.275 116 G HA3 -0.150 3.806 3.960 -0.008 0.000 0.275 116 G C -0.290 174.628 174.900 0.030 0.000 1.131 116 G CA 0.010 45.144 45.100 0.056 0.000 1.031 116 G HN 0.362 nan 8.290 nan 0.000 0.511 117 S N -0.626 115.088 115.700 0.024 0.000 2.536 117 S HA 0.539 5.004 4.470 -0.008 0.000 0.298 117 S C 0.111 174.716 174.600 0.008 0.000 1.083 117 S CA -0.696 57.511 58.200 0.012 0.000 0.995 117 S CB 2.123 65.330 63.200 0.011 0.000 1.058 117 S HN 0.611 nan 8.310 nan 0.000 0.488 118 E N 1.197 121.397 120.200 0.001 0.000 2.465 118 E HA 0.319 4.665 4.350 -0.008 0.000 0.260 118 E C 0.477 177.092 176.600 0.026 0.000 0.980 118 E CA -0.145 56.255 56.400 -0.000 0.000 0.927 118 E CB 0.336 30.029 29.700 -0.012 0.000 0.934 118 E HN 0.687 nan 8.360 nan 0.000 0.459 119 G N 2.913 111.745 108.800 0.054 0.000 2.613 119 G HA2 0.061 4.016 3.960 -0.008 0.000 0.303 119 G HA3 0.061 4.016 3.960 -0.008 0.000 0.303 119 G C -0.747 174.219 174.900 0.111 0.000 1.312 119 G CA -0.543 44.629 45.100 0.120 0.000 1.036 119 G HN 0.642 nan 8.290 nan 0.000 0.513 120 D N 0.563 121.056 120.400 0.155 0.000 2.374 120 D HA 0.326 4.961 4.640 -0.008 0.000 0.240 120 D C 0.396 176.788 176.300 0.154 0.000 1.229 120 D CA -0.274 53.798 54.000 0.120 0.000 0.895 120 D CB 0.771 41.633 40.800 0.104 0.000 1.046 120 D HN 0.343 nan 8.370 nan 0.000 0.498 121 A N 3.359 126.237 122.820 0.096 0.000 3.126 121 A HA 0.456 4.771 4.320 -0.008 0.000 0.268 121 A C 0.924 178.549 177.584 0.070 0.000 1.605 121 A CA 0.043 52.144 52.037 0.106 0.000 1.305 121 A CB -0.895 18.084 19.000 -0.034 0.000 1.160 121 A HN 0.731 nan 8.150 nan 0.000 0.609 122 N N -0.582 118.195 118.700 0.128 0.000 2.240 122 N HA 0.036 4.771 4.740 -0.008 0.000 0.219 122 N C 0.511 176.077 175.510 0.093 0.000 1.407 122 N CA 0.341 53.449 53.050 0.097 0.000 1.137 122 N CB -0.946 37.562 38.487 0.034 0.000 1.202 122 N HN 0.571 nan 8.380 nan 0.000 0.581 123 T N -0.821 113.795 114.554 0.103 0.000 3.500 123 T HA 0.500 4.845 4.350 -0.008 0.000 0.244 123 T C 0.124 174.839 174.700 0.026 0.000 0.962 123 T CA -0.091 62.031 62.100 0.036 0.000 0.932 123 T CB -0.639 68.209 68.868 -0.034 0.000 1.096 123 T HN 0.345 nan 8.240 nan 0.000 0.617 124 L N 1.946 123.209 121.223 0.066 0.000 2.262 124 L HA 0.570 4.906 4.340 -0.008 0.000 0.288 124 L C 0.317 177.220 176.870 0.055 0.000 1.035 124 L CA -0.454 54.416 54.840 0.051 0.000 0.820 124 L CB 0.431 42.542 42.059 0.088 0.000 1.204 124 L HN 0.303 nan 8.230 nan 0.000 0.424 125 K N 3.086 123.526 120.400 0.066 0.000 2.363 125 K HA 0.466 4.781 4.320 -0.008 0.000 0.289 125 K C 0.369 177.003 176.600 0.057 0.000 1.063 125 K CA 0.282 56.609 56.287 0.068 0.000 0.967 125 K CB -1.428 31.129 32.500 0.095 0.000 0.987 125 K HN 0.928 nan 8.250 nan 0.000 0.473 126 D N 1.077 121.504 120.400 0.043 0.000 3.277 126 D HA 0.349 4.985 4.640 -0.008 0.000 0.203 126 D C 1.458 177.779 176.300 0.036 0.000 1.057 126 D CA 1.560 55.582 54.000 0.037 0.000 0.751 126 D CB -0.502 40.315 40.800 0.028 0.000 1.155 126 D HN 2.114 nan 8.370 nan 0.000 0.536 127 G N 1.356 110.177 108.800 0.034 0.000 2.143 127 G HA2 -0.130 3.825 3.960 -0.008 0.000 0.249 127 G HA3 -0.130 3.825 3.960 -0.008 0.000 0.249 127 G C 0.111 175.030 174.900 0.032 0.000 0.981 127 G CA 0.711 45.829 45.100 0.030 0.000 0.665 127 G HN 1.068 nan 8.290 nan 0.000 0.528 128 E N -0.618 119.603 120.200 0.035 0.000 2.416 128 E HA 0.490 4.836 4.350 -0.008 0.000 0.273 128 E C 0.027 176.627 176.600 -0.001 0.000 0.935 128 E CA -0.680 55.737 56.400 0.028 0.000 0.784 128 E CB 1.002 30.739 29.700 0.063 0.000 1.301 128 E HN 0.180 nan 8.360 nan 0.000 0.454 129 N N 0.035 118.716 118.700 -0.031 0.000 2.291 129 N HA 0.106 4.841 4.740 -0.008 0.000 0.244 129 N C -0.903 174.531 175.510 -0.126 0.000 1.216 129 N CA 0.019 53.032 53.050 -0.063 0.000 0.879 129 N CB 0.844 39.305 38.487 -0.043 0.000 1.167 129 N HN 0.070 nan 8.380 nan 0.000 0.515 130 V N 1.606 121.414 119.914 -0.177 0.000 2.448 130 V HA 0.426 4.542 4.120 -0.008 0.000 0.295 130 V C 0.077 175.864 176.094 -0.511 0.000 1.025 130 V CA -0.804 61.310 62.300 -0.310 0.000 0.859 130 V CB 2.082 33.714 31.823 -0.319 0.000 0.988 130 V HN 0.124 nan 8.190 nan 0.000 0.431 131 L N 5.315 126.317 121.223 -0.368 0.000 2.305 131 L HA 0.501 4.836 4.340 -0.008 0.000 0.281 131 L C -0.106 176.527 176.870 -0.395 0.000 1.085 131 L CA -0.383 54.270 54.840 -0.312 0.000 0.813 131 L CB 0.467 42.502 42.059 -0.040 0.000 1.157 131 L HN 0.602 nan 8.230 nan 0.000 0.436 132 H N 3.581 122.525 119.070 -0.210 0.000 2.459 132 H HA 0.463 5.014 4.556 -0.008 0.000 0.332 132 H C -1.095 174.030 175.328 -0.337 0.000 1.094 132 H CA -0.342 55.610 56.048 -0.159 0.000 1.224 132 H CB 1.346 31.045 29.762 -0.105 0.000 1.449 132 H HN 0.408 nan 8.280 nan 0.000 0.484 133 Y N -0.021 120.349 120.300 0.118 0.000 2.638 133 Y HA 0.369 4.913 4.550 -0.009 0.000 0.339 133 Y C 0.272 176.203 175.900 0.053 0.000 1.084 133 Y CA -0.834 57.305 58.100 0.064 0.000 1.068 133 Y CB 2.141 40.615 38.460 0.024 0.000 1.294 133 Y HN 0.529 nan 8.280 nan 0.000 0.480 134 T N -0.779 113.908 114.554 0.221 0.000 2.900 134 T HA 0.916 5.261 4.350 -0.008 0.000 0.295 134 T C -1.047 173.744 174.700 0.152 0.000 1.044 134 T CA -0.919 61.268 62.100 0.146 0.000 0.995 134 T CB 1.804 70.734 68.868 0.103 0.000 1.072 134 T HN 0.899 nan 8.240 nan 0.000 0.473 135 A N 1.806 124.728 122.820 0.170 0.000 2.371 135 A HA 0.873 5.189 4.320 -0.008 0.000 0.311 135 A C -0.277 177.508 177.584 0.335 0.000 1.068 135 A CA -0.885 51.297 52.037 0.241 0.000 0.744 135 A CB 1.428 20.614 19.000 0.310 0.000 1.239 135 A HN 1.734 nan 8.150 nan 0.000 0.435 136 V N 0.130 120.179 119.914 0.225 0.000 2.823 136 V HA 0.855 4.971 4.120 -0.008 0.000 0.312 136 V C -0.463 175.597 176.094 -0.057 0.000 1.072 136 V CA -0.832 61.558 62.300 0.150 0.000 0.937 136 V CB 1.311 33.184 31.823 0.082 0.000 1.013 136 V HN 0.656 nan 8.190 nan 0.000 0.430 137 V N 4.351 124.148 119.914 -0.195 0.000 2.472 137 V HA 0.732 4.847 4.120 -0.008 0.000 0.290 137 V C 0.114 176.056 176.094 -0.254 0.000 1.037 137 V CA -0.293 61.751 62.300 -0.426 0.000 0.908 137 V CB 1.387 32.793 31.823 -0.695 0.000 0.985 137 V HN 1.229 nan 8.190 nan 0.000 0.454 138 K N 2.881 123.115 120.400 -0.278 0.000 2.578 138 K HA 0.545 4.861 4.320 -0.008 0.000 0.287 138 K C -1.027 175.442 176.600 -0.219 0.000 1.010 138 K CA -1.136 55.029 56.287 -0.202 0.000 0.889 138 K CB 1.983 34.393 32.500 -0.151 0.000 1.514 138 K HN 0.362 nan 8.250 nan 0.000 0.424 139 K N 1.245 121.537 120.400 -0.179 0.000 2.436 139 K HA 0.028 4.343 4.320 -0.008 0.000 0.275 139 K C -0.051 176.448 176.600 -0.169 0.000 0.999 139 K CA -0.002 56.187 56.287 -0.164 0.000 0.980 139 K CB 0.844 33.263 32.500 -0.136 0.000 0.919 139 K HN 0.625 nan 8.250 nan 0.000 0.484 140 S N 2.156 117.759 115.700 -0.161 0.000 2.573 140 S HA -0.012 4.453 4.470 -0.008 0.000 0.277 140 S C 0.582 175.079 174.600 -0.172 0.000 1.346 140 S CA -0.255 57.850 58.200 -0.159 0.000 1.034 140 S CB 0.791 63.917 63.200 -0.122 0.000 0.879 140 S HN 0.654 nan 8.310 nan 0.000 0.528 141 S N 2.645 118.197 115.700 -0.246 0.000 2.631 141 S HA 0.295 4.760 4.470 -0.008 0.000 0.217 141 S C 0.620 175.120 174.600 -0.168 0.000 0.958 141 S CA 0.101 58.100 58.200 -0.335 0.000 0.920 141 S CB -0.381 62.304 63.200 -0.859 0.000 0.776 141 S HN 0.884 nan 8.310 nan 0.000 0.517 142 A N 2.185 124.958 122.820 -0.079 0.000 2.488 142 A HA 0.392 4.708 4.320 -0.008 0.000 0.249 142 A C 0.721 178.299 177.584 -0.011 0.000 1.083 142 A CA -0.499 51.537 52.037 -0.002 0.000 0.768 142 A CB -0.141 18.855 19.000 -0.008 0.000 1.017 142 A HN 0.500 nan 8.150 nan 0.000 0.496 143 V N 1.841 121.763 119.914 0.015 0.000 2.644 143 V HA 0.411 4.526 4.120 -0.008 0.000 0.305 143 V C 1.220 177.308 176.094 -0.009 0.000 1.053 143 V CA 0.176 62.478 62.300 0.004 0.000 1.186 143 V CB -0.427 31.404 31.823 0.013 0.000 0.895 143 V HN 2.533 nan 8.190 nan 0.000 0.490 144 G N 2.373 111.163 108.800 -0.016 0.000 2.249 144 G HA2 0.034 3.989 3.960 -0.008 0.000 0.273 144 G HA3 0.034 3.989 3.960 -0.008 0.000 0.273 144 G C 0.353 175.238 174.900 -0.025 0.000 1.036 144 G CA 0.353 45.442 45.100 -0.019 0.000 0.824 144 G HN 2.239 nan 8.290 nan 0.000 0.504 145 A N -0.611 122.188 122.820 -0.035 0.000 2.316 145 A HA 0.986 5.302 4.320 -0.008 0.000 0.284 145 A C 0.541 178.097 177.584 -0.046 0.000 1.115 145 A CA 0.614 52.625 52.037 -0.043 0.000 0.812 145 A CB 1.336 20.300 19.000 -0.060 0.000 1.064 145 A HN 2.184 nan 8.150 nan 0.000 0.489 146 A N 1.738 124.532 122.820 -0.043 0.000 2.427 146 A HA 0.589 4.905 4.320 -0.008 0.000 0.298 146 A C -0.573 176.987 177.584 -0.040 0.000 1.036 146 A CA -0.475 51.538 52.037 -0.040 0.000 0.701 146 A CB 0.972 19.955 19.000 -0.027 0.000 1.250 146 A HN 1.115 nan 8.150 nan 0.000 0.412 147 V N 2.174 122.061 119.914 -0.044 0.000 2.655 147 V HA 0.498 4.613 4.120 -0.008 0.000 0.300 147 V C 0.988 177.072 176.094 -0.016 0.000 1.044 147 V CA 0.822 63.098 62.300 -0.039 0.000 1.095 147 V CB 1.020 32.819 31.823 -0.041 0.000 0.952 147 V HN 1.095 nan 8.190 nan 0.000 0.485 148 T N 1.722 116.273 114.554 -0.005 0.000 2.906 148 T HA 0.692 5.038 4.350 -0.008 0.000 0.295 148 T C -0.247 174.469 174.700 0.027 0.000 1.061 148 T CA 0.074 62.180 62.100 0.009 0.000 1.000 148 T CB 1.773 70.645 68.868 0.006 0.000 1.103 148 T HN 1.047 nan 8.240 nan 0.000 0.486 149 E N 0.220 120.437 120.200 0.029 0.000 2.418 149 E HA 0.525 4.871 4.350 -0.008 0.000 0.261 149 E C 0.806 177.433 176.600 0.045 0.000 1.070 149 E CA -0.111 56.312 56.400 0.039 0.000 0.931 149 E CB -0.437 29.280 29.700 0.029 0.000 0.954 149 E HN 2.108 nan 8.360 nan 0.000 0.439 150 G N -1.274 107.559 108.800 0.055 0.000 2.453 150 G HA2 0.545 4.501 3.960 -0.008 0.000 0.665 150 G HA3 0.545 4.501 3.960 -0.008 0.000 0.665 150 G C -0.146 174.801 174.900 0.078 0.000 1.411 150 G CA -0.099 45.033 45.100 0.053 0.000 0.889 150 G HN 1.724 nan 8.290 nan 0.000 0.651 151 A N 0.637 123.475 122.820 0.029 0.000 2.425 151 A HA 0.849 5.165 4.320 -0.008 0.000 0.249 151 A C 0.147 177.743 177.584 0.020 0.000 1.084 151 A CA 0.596 52.612 52.037 -0.036 0.000 0.781 151 A CB 0.060 19.008 19.000 -0.087 0.000 1.019 151 A HN 2.022 nan 8.150 nan 0.000 0.490 152 F N 0.719 120.668 119.950 -0.002 0.000 2.618 152 F HA 0.887 5.412 4.527 -0.004 0.000 0.332 152 F C 0.105 175.908 175.800 0.005 0.000 1.061 152 F CA -0.472 57.519 58.000 -0.016 0.000 0.974 152 F CB 1.395 40.364 39.000 -0.052 0.000 1.310 152 F HN 0.772 nan 8.300 nan 0.000 0.491 153 S N 0.383 116.235 115.700 0.253 0.000 2.611 153 S HA 0.936 5.402 4.470 -0.008 0.000 0.268 153 S C -1.333 173.379 174.600 0.188 0.000 1.156 153 S CA -0.301 57.994 58.200 0.159 0.000 0.817 153 S CB 1.125 64.351 63.200 0.042 0.000 1.122 153 S HN 2.165 nan 8.310 nan 0.000 0.466 154 A N 0.076 122.984 122.820 0.145 0.000 2.597 154 A HA 0.761 5.076 4.320 -0.008 0.000 0.292 154 A C -1.791 175.842 177.584 0.082 0.000 1.057 154 A CA -0.657 51.433 52.037 0.089 0.000 0.674 154 A CB 1.158 20.192 19.000 0.058 0.000 1.278 154 A HN 1.586 nan 8.150 nan 0.000 0.416 155 V N 0.323 120.270 119.914 0.055 0.000 2.638 155 V HA 0.790 4.905 4.120 -0.008 0.000 0.306 155 V C 0.159 176.304 176.094 0.086 0.000 1.052 155 V CA -0.015 62.330 62.300 0.074 0.000 0.885 155 V CB 1.625 33.487 31.823 0.065 0.000 0.999 155 V HN 1.794 nan 8.190 nan 0.000 0.424 156 A N 3.749 126.658 122.820 0.149 0.000 2.342 156 A HA 0.770 5.085 4.320 -0.008 0.000 0.323 156 A C -0.494 177.248 177.584 0.264 0.000 1.125 156 A CA -0.734 51.455 52.037 0.253 0.000 0.785 156 A CB 0.956 20.211 19.000 0.424 0.000 1.221 156 A HN 0.717 nan 8.150 nan 0.000 0.463 157 N N 1.410 120.261 118.700 0.252 0.000 2.414 157 N HA 0.256 4.991 4.740 -0.008 0.000 0.256 157 N C -1.493 174.090 175.510 0.122 0.000 1.029 157 N CA 0.111 53.260 53.050 0.165 0.000 0.948 157 N CB 1.003 39.554 38.487 0.107 0.000 1.102 157 N HN 0.553 nan 8.380 nan 0.000 0.496 158 F N 3.735 123.600 119.950 -0.141 0.000 2.368 158 F HA 0.276 4.799 4.527 -0.006 0.000 0.362 158 F C -0.244 175.412 175.800 -0.241 0.000 1.137 158 F CA -1.055 56.699 58.000 -0.410 0.000 1.161 158 F CB 0.030 38.808 39.000 -0.370 0.000 1.265 158 F HN 0.240 nan 8.300 nan 0.000 0.530 159 N N 8.040 126.413 118.700 -0.545 0.000 2.425 159 N HA 0.331 5.066 4.740 -0.008 0.000 0.268 159 N C -1.092 174.106 175.510 -0.520 0.000 0.991 159 N CA -0.364 52.448 53.050 -0.397 0.000 0.931 159 N CB 2.090 40.453 38.487 -0.207 0.000 1.130 159 N HN 0.563 nan 8.380 nan 0.000 0.493 160 L N 1.952 122.950 121.223 -0.374 0.000 2.294 160 L HA 0.360 4.696 4.340 -0.008 0.000 0.283 160 L C -0.091 176.640 176.870 -0.231 0.000 1.015 160 L CA -0.448 54.182 54.840 -0.351 0.000 0.831 160 L CB 1.275 43.199 42.059 -0.226 0.000 1.217 160 L HN 0.323 nan 8.230 nan 0.000 0.420 161 T N 2.117 116.500 114.554 -0.286 0.000 2.821 161 T HA 0.429 4.775 4.350 -0.008 0.000 0.307 161 T C -0.491 174.079 174.700 -0.217 0.000 1.034 161 T CA -0.406 61.610 62.100 -0.140 0.000 0.953 161 T CB 0.184 68.995 68.868 -0.096 0.000 0.968 161 T HN 0.094 nan 8.240 nan 0.000 0.462 162 Y N 2.052 122.322 120.300 -0.050 0.000 2.309 162 Y HA 0.355 4.900 4.550 -0.008 0.000 0.327 162 Y C 1.198 177.070 175.900 -0.045 0.000 1.172 162 Y CA -0.562 57.508 58.100 -0.049 0.000 1.280 162 Y CB 0.642 39.084 38.460 -0.030 0.000 1.234 162 Y HN 0.525 nan 8.280 nan 0.000 0.512 163 Q N 0.000 119.843 119.800 0.072 0.000 2.315 163 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 163 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 163 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481