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 3esr_1_A DATA FIRST_RESID 24 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAMRELK KMGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WMDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGMLLSARDY LHIDMAASYM VGDKLEDMQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.596 174.600 -0.007 0.000 1.055 24 S CA 0.000 58.240 58.200 0.068 0.000 1.107 24 S CB 0.000 63.106 63.200 -0.157 0.000 0.593 25 V N -1.827 118.056 119.914 -0.052 0.000 2.841 25 V HA 0.923 5.037 4.120 -0.009 0.000 0.310 25 V C -3.082 172.974 176.094 -0.064 0.000 1.090 25 V CA -2.336 59.929 62.300 -0.058 0.000 0.930 25 V CB 1.822 33.624 31.823 -0.035 0.000 1.014 25 V HN 0.894 nan 8.190 nan 0.000 0.425 26 P HA 0.630 nan 4.420 nan 0.000 0.276 26 P C -0.626 176.724 177.300 0.085 0.000 1.244 26 P CA -0.063 63.032 63.100 -0.009 0.000 0.801 26 P CB 1.668 33.304 31.700 -0.107 0.000 1.006 27 A N 2.200 125.135 122.820 0.191 0.000 2.498 27 A HA 0.658 4.973 4.320 -0.009 0.000 0.298 27 A C -0.758 176.890 177.584 0.106 0.000 1.075 27 A CA -0.715 51.350 52.037 0.046 0.000 0.714 27 A CB 1.094 19.835 19.000 -0.433 0.000 1.299 27 A HN 0.350 nan 8.150 nan 0.000 0.407 28 I N 1.988 122.540 120.570 -0.030 0.000 2.297 28 I HA 0.280 4.445 4.170 -0.009 0.000 0.291 28 I C -0.907 175.111 176.117 -0.165 0.000 1.033 28 I CA -0.130 61.117 61.300 -0.088 0.000 1.253 28 I CB -0.290 37.607 38.000 -0.173 0.000 1.396 28 I HN 0.457 nan 8.210 nan 0.000 0.476 29 F N 6.580 126.576 119.950 0.076 0.000 2.427 29 F HA 0.398 4.919 4.527 -0.010 0.000 0.352 29 F C 0.380 176.218 175.800 0.063 0.000 1.100 29 F CA -0.288 57.752 58.000 0.067 0.000 1.191 29 F CB 0.802 39.828 39.000 0.043 0.000 1.128 29 F HN 0.209 nan 8.300 nan 0.000 0.533 30 L N 3.332 124.704 121.223 0.248 0.000 2.372 30 L HA 0.299 4.634 4.340 -0.009 0.000 0.274 30 L C -0.301 176.678 176.870 0.183 0.000 0.988 30 L CA -1.029 53.915 54.840 0.174 0.000 0.833 30 L CB 1.331 43.473 42.059 0.139 0.000 1.236 30 L HN 0.495 nan 8.230 nan 0.000 0.410 31 D N 1.871 122.358 120.400 0.146 0.000 2.515 31 D HA -0.064 4.571 4.640 -0.009 0.000 0.230 31 D C 0.692 177.073 176.300 0.135 0.000 1.181 31 D CA 0.697 54.773 54.000 0.127 0.000 0.875 31 D CB 1.353 42.205 40.800 0.086 0.000 1.213 31 D HN 0.482 nan 8.370 nan 0.000 0.478 32 R N 0.779 121.362 120.500 0.139 0.000 1.970 32 R HA 0.026 4.361 4.340 -0.009 0.000 0.200 32 R C -0.240 176.085 176.300 0.042 0.000 1.457 32 R CA -0.253 55.929 56.100 0.137 0.000 1.139 32 R CB -0.014 30.414 30.300 0.212 0.000 0.977 32 R HN 0.506 nan 8.270 nan 0.000 0.477 33 D N 0.347 120.763 120.400 0.028 0.000 2.520 33 D HA 0.068 4.703 4.640 -0.009 0.000 0.243 33 D C 0.746 177.012 176.300 -0.057 0.000 1.160 33 D CA 1.615 55.582 54.000 -0.054 0.000 0.877 33 D CB 0.850 41.633 40.800 -0.028 0.000 1.150 33 D HN 0.750 nan 8.370 nan 0.000 0.494 34 G N 2.124 110.859 108.800 -0.107 0.000 2.195 34 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.246 34 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.246 34 G C 1.044 175.917 174.900 -0.045 0.000 0.984 34 G CA 0.669 45.721 45.100 -0.080 0.000 0.633 34 G HN 0.554 nan 8.290 nan 0.000 0.525 35 T N -0.815 113.723 114.554 -0.026 0.000 3.176 35 T HA 0.373 4.717 4.350 -0.009 0.000 0.259 35 T C 2.243 176.964 174.700 0.035 0.000 0.978 35 T CA 0.882 62.991 62.100 0.015 0.000 1.050 35 T CB 0.237 69.133 68.868 0.047 0.000 1.136 35 T HN 0.192 nan 8.240 nan 0.000 0.465 36 I N 2.100 122.695 120.570 0.041 0.000 2.499 36 I HA 0.162 4.327 4.170 -0.009 0.000 0.243 36 I C 0.852 176.947 176.117 -0.037 0.000 1.085 36 I CA 0.269 61.632 61.300 0.105 0.000 1.422 36 I CB 0.090 38.225 38.000 0.225 0.000 1.165 36 I HN 0.281 nan 8.210 nan 0.000 0.440 37 N N 1.149 119.660 118.700 -0.315 0.000 2.472 37 N HA 0.220 4.954 4.740 -0.009 0.000 0.289 37 N C -0.619 174.626 175.510 -0.441 0.000 1.156 37 N CA -0.439 52.220 53.050 -0.652 0.000 0.940 37 N CB 1.985 39.538 38.487 -1.558 0.000 1.200 37 N HN -0.188 nan 8.380 nan 0.000 0.511 38 V N 0.968 120.597 119.914 -0.476 0.000 2.529 38 V HA -0.059 4.056 4.120 -0.009 0.000 0.292 38 V C 0.493 176.212 176.094 -0.624 0.000 1.028 38 V CA 0.026 62.025 62.300 -0.501 0.000 1.074 38 V CB 0.075 31.589 31.823 -0.516 0.000 0.958 38 V HN 0.683 nan 8.190 nan 0.000 0.481 39 D N 3.601 123.749 120.400 -0.419 0.000 2.383 39 D HA 0.102 4.737 4.640 -0.009 0.000 0.245 39 D C 0.840 176.979 176.300 -0.269 0.000 1.263 39 D CA 0.195 54.020 54.000 -0.292 0.000 0.936 39 D CB 0.160 40.861 40.800 -0.164 0.000 1.053 39 D HN 0.674 nan 8.370 nan 0.000 0.507 40 H N 1.553 120.563 119.070 -0.099 0.000 2.575 40 H HA 0.316 4.867 4.556 -0.008 0.000 0.267 40 H C 0.945 176.241 175.328 -0.053 0.000 0.966 40 H CA 0.131 56.135 56.048 -0.073 0.000 1.165 40 H CB 0.742 30.455 29.762 -0.081 0.000 1.433 40 H HN 0.564 nan 8.280 nan 0.000 0.544 41 G N 0.294 109.102 108.800 0.013 0.000 3.439 41 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.686 41 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.686 41 G C -0.657 174.290 174.900 0.078 0.000 1.075 41 G CA -0.573 44.493 45.100 -0.057 0.000 0.926 41 G HN 0.512 nan 8.290 nan 0.000 0.485 42 Y N -2.150 118.234 120.300 0.139 0.000 3.078 42 Y HA -0.239 4.306 4.550 -0.008 0.000 0.202 42 Y C 1.541 177.507 175.900 0.111 0.000 1.322 42 Y CA 0.394 58.635 58.100 0.235 0.000 1.118 42 Y CB -1.535 37.111 38.460 0.310 0.000 1.343 42 Y HN 0.800 nan 8.280 nan 0.000 0.499 43 V N 2.855 122.832 119.914 0.105 0.000 2.450 43 V HA -0.079 4.036 4.120 -0.009 0.000 0.281 43 V C 1.273 177.249 176.094 -0.197 0.000 1.019 43 V CA 1.213 63.491 62.300 -0.038 0.000 1.062 43 V CB 0.275 32.072 31.823 -0.043 0.000 0.979 43 V HN 0.674 nan 8.190 nan 0.000 0.477 44 H N 2.438 121.273 119.070 -0.390 0.000 3.622 44 H HA 0.348 4.899 4.556 -0.009 0.000 0.259 44 H C 0.035 175.181 175.328 -0.303 0.000 1.145 44 H CA -0.449 55.250 56.048 -0.582 0.000 1.178 44 H CB 0.971 30.047 29.762 -1.145 0.000 1.542 44 H HN 0.603 nan 8.280 nan 0.000 0.586 45 E N 1.410 121.294 120.200 -0.527 0.000 2.204 45 E HA 0.253 4.598 4.350 -0.009 0.000 0.276 45 E C 0.661 177.040 176.600 -0.368 0.000 0.974 45 E CA -0.726 55.434 56.400 -0.400 0.000 0.815 45 E CB 2.851 32.307 29.700 -0.407 0.000 1.119 45 E HN 0.059 nan 8.360 nan 0.000 0.393 46 I N 1.734 122.013 120.570 -0.485 0.000 2.151 46 I HA -0.334 3.831 4.170 -0.009 0.000 0.243 46 I C 2.111 177.904 176.117 -0.540 0.000 1.080 46 I CA 1.747 62.556 61.300 -0.818 0.000 1.339 46 I CB -0.246 37.131 38.000 -1.038 0.000 1.039 46 I HN 0.619 nan 8.210 nan 0.000 0.409 47 D N -0.043 120.153 120.400 -0.341 0.000 2.350 47 D HA -0.189 4.446 4.640 -0.009 0.000 0.216 47 D C 1.240 177.452 176.300 -0.146 0.000 0.968 47 D CA 1.032 54.910 54.000 -0.204 0.000 0.894 47 D CB -0.512 40.194 40.800 -0.158 0.000 0.909 47 D HN 0.298 nan 8.370 nan 0.000 0.520 48 N N -0.806 117.799 118.700 -0.157 0.000 2.203 48 N HA 0.108 4.843 4.740 -0.009 0.000 0.207 48 N C -1.027 174.486 175.510 0.005 0.000 1.130 48 N CA -0.311 52.688 53.050 -0.085 0.000 0.861 48 N CB 0.205 38.616 38.487 -0.127 0.000 1.005 48 N HN 0.189 nan 8.380 nan 0.000 0.507 49 F N 1.688 121.518 119.950 -0.201 0.000 2.404 49 F HA 0.286 4.807 4.527 -0.009 0.000 0.354 49 F C 0.079 175.817 175.800 -0.103 0.000 1.122 49 F CA -0.671 57.210 58.000 -0.198 0.000 1.080 49 F CB 0.928 39.732 39.000 -0.326 0.000 1.131 49 F HN -0.144 nan 8.300 nan 0.000 0.471 50 E N 7.311 127.397 120.200 -0.190 0.000 2.279 50 E HA 0.218 4.563 4.350 -0.009 0.000 0.252 50 E C -1.373 175.147 176.600 -0.134 0.000 0.894 50 E CA -0.714 55.684 56.400 -0.003 0.000 0.785 50 E CB 0.753 30.482 29.700 0.048 0.000 1.237 50 E HN 0.526 nan 8.360 nan 0.000 0.418 51 F N 4.016 124.049 119.950 0.138 0.000 2.578 51 F HA 0.099 4.620 4.527 -0.010 0.000 0.381 51 F C 1.091 176.900 175.800 0.016 0.000 1.069 51 F CA 0.055 58.114 58.000 0.098 0.000 1.231 51 F CB 0.289 39.407 39.000 0.196 0.000 1.086 51 F HN 0.422 nan 8.300 nan 0.000 0.564 52 I N 3.773 124.417 120.570 0.124 0.000 2.880 52 I HA -0.136 4.029 4.170 -0.009 0.000 0.296 52 I C 0.330 176.509 176.117 0.103 0.000 1.220 52 I CA 0.121 61.463 61.300 0.071 0.000 1.435 52 I CB 0.059 38.074 38.000 0.024 0.000 1.339 52 I HN 0.461 nan 8.210 nan 0.000 0.583 53 D N 5.459 125.899 120.400 0.066 0.000 2.493 53 D HA 0.103 4.737 4.640 -0.009 0.000 0.240 53 D C 1.120 177.444 176.300 0.040 0.000 1.142 53 D CA 1.311 55.343 54.000 0.053 0.000 0.872 53 D CB 0.803 41.625 40.800 0.036 0.000 1.173 53 D HN 0.887 nan 8.370 nan 0.000 0.467 54 G N 1.111 109.928 108.800 0.029 0.000 2.205 54 G HA2 -0.374 3.581 3.960 -0.009 0.000 0.261 54 G HA3 -0.374 3.581 3.960 -0.009 0.000 0.261 54 G C 1.210 176.117 174.900 0.012 0.000 0.980 54 G CA 0.687 45.795 45.100 0.013 0.000 0.632 54 G HN 0.645 nan 8.290 nan 0.000 0.533 55 V N -0.863 119.073 119.914 0.037 0.000 2.548 55 V HA 0.116 4.231 4.120 -0.009 0.000 0.249 55 V C 2.520 178.623 176.094 0.014 0.000 1.055 55 V CA 2.052 64.381 62.300 0.049 0.000 1.065 55 V CB -0.581 31.309 31.823 0.112 0.000 0.681 55 V HN 0.495 nan 8.190 nan 0.000 0.462 56 I N 0.773 121.315 120.570 -0.046 0.000 2.202 56 I HA -0.156 4.009 4.170 -0.009 0.000 0.242 56 I C 2.543 178.613 176.117 -0.078 0.000 1.091 56 I CA 2.027 63.251 61.300 -0.127 0.000 1.368 56 I CB -0.669 37.163 38.000 -0.280 0.000 1.058 56 I HN 0.265 nan 8.210 nan 0.000 0.410 57 D N 1.302 121.667 120.400 -0.059 0.000 2.104 57 D HA -0.185 4.449 4.640 -0.009 0.000 0.194 57 D C 2.265 178.549 176.300 -0.028 0.000 0.994 57 D CA 1.715 55.692 54.000 -0.040 0.000 0.830 57 D CB -0.304 40.478 40.800 -0.029 0.000 0.959 57 D HN 0.354 nan 8.370 nan 0.000 0.452 58 A N 0.867 123.674 122.820 -0.022 0.000 1.883 58 A HA -0.221 4.094 4.320 -0.009 0.000 0.217 58 A C 2.303 179.870 177.584 -0.028 0.000 1.186 58 A CA 1.918 53.941 52.037 -0.023 0.000 0.624 58 A CB -0.667 18.322 19.000 -0.019 0.000 0.822 58 A HN 0.201 nan 8.150 nan 0.000 0.444 59 M N -1.396 118.191 119.600 -0.022 0.000 2.159 59 M HA -0.141 4.334 4.480 -0.009 0.000 0.263 59 M C 2.367 178.658 176.300 -0.014 0.000 1.063 59 M CA 1.856 57.146 55.300 -0.017 0.000 1.110 59 M CB -0.375 32.224 32.600 -0.001 0.000 1.374 59 M HN 0.481 nan 8.290 nan 0.000 0.411 60 R N 0.694 121.181 120.500 -0.022 0.000 2.081 60 R HA -0.203 4.131 4.340 -0.009 0.000 0.235 60 R C 2.011 178.311 176.300 -0.000 0.000 1.131 60 R CA 1.870 57.961 56.100 -0.016 0.000 0.960 60 R CB -0.093 30.190 30.300 -0.028 0.000 0.856 60 R HN 0.236 nan 8.270 nan 0.000 0.436 61 E N 0.608 120.806 120.200 -0.003 0.000 2.106 61 E HA -0.124 4.221 4.350 -0.009 0.000 0.192 61 E C 1.955 178.576 176.600 0.034 0.000 0.984 61 E CA 1.127 57.533 56.400 0.010 0.000 0.806 61 E CB -0.156 29.543 29.700 -0.001 0.000 0.750 61 E HN 0.413 nan 8.360 nan 0.000 0.458 62 L N 0.075 121.309 121.223 0.018 0.000 2.109 62 L HA -0.118 4.217 4.340 -0.009 0.000 0.207 62 L C 2.370 179.344 176.870 0.172 0.000 1.086 62 L CA 0.817 55.686 54.840 0.048 0.000 0.760 62 L CB -0.410 41.590 42.059 -0.099 0.000 0.910 62 L HN 0.011 nan 8.230 nan 0.000 0.437 63 K N 0.662 121.118 120.400 0.092 0.000 2.009 63 K HA -0.218 4.097 4.320 -0.009 0.000 0.210 63 K C 2.049 178.690 176.600 0.069 0.000 1.049 63 K CA 1.403 57.737 56.287 0.079 0.000 0.929 63 K CB -0.376 32.145 32.500 0.035 0.000 0.714 63 K HN 0.200 nan 8.250 nan 0.000 0.440 64 K N 0.489 120.921 120.400 0.053 0.000 2.113 64 K HA -0.087 4.227 4.320 -0.009 0.000 0.208 64 K C 1.975 178.604 176.600 0.049 0.000 1.047 64 K CA 1.541 57.851 56.287 0.039 0.000 0.928 64 K CB -0.054 32.462 32.500 0.027 0.000 0.716 64 K HN 0.112 nan 8.250 nan 0.000 0.446 65 M N -0.869 118.790 119.600 0.098 0.000 2.659 65 M HA 0.059 4.534 4.480 -0.009 0.000 0.243 65 M C 0.839 177.151 176.300 0.020 0.000 1.111 65 M CA 0.911 56.279 55.300 0.113 0.000 1.070 65 M CB 0.669 33.413 32.600 0.239 0.000 1.525 65 M HN 0.380 nan 8.290 nan 0.000 0.517 66 G N 0.458 109.263 108.800 0.008 0.000 2.130 66 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.216 66 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.216 66 G C -0.296 174.455 174.900 -0.247 0.000 0.999 66 G CA -0.718 44.307 45.100 -0.125 0.000 0.686 66 G HN 0.359 nan 8.290 nan 0.000 0.515 67 F N 1.262 121.201 119.950 -0.018 0.000 2.399 67 F HA 0.722 5.242 4.527 -0.012 0.000 0.334 67 F C 0.946 176.722 175.800 -0.040 0.000 1.097 67 F CA -0.195 57.789 58.000 -0.028 0.000 1.076 67 F CB 1.494 40.472 39.000 -0.037 0.000 1.162 67 F HN 0.308 nan 8.300 nan 0.000 0.495 68 A N 3.939 126.824 122.820 0.108 0.000 2.386 68 A HA 0.596 4.911 4.320 -0.009 0.000 0.248 68 A C -0.689 176.911 177.584 0.027 0.000 1.082 68 A CA -0.314 51.748 52.037 0.042 0.000 0.789 68 A CB 0.142 19.136 19.000 -0.010 0.000 1.025 68 A HN 0.781 nan 8.150 nan 0.000 0.490 69 L N 2.077 123.304 121.223 0.008 0.000 2.356 69 L HA 0.544 4.879 4.340 -0.009 0.000 0.277 69 L C -1.106 175.767 176.870 0.005 0.000 0.996 69 L CA -0.692 54.143 54.840 -0.008 0.000 0.822 69 L CB 1.970 44.042 42.059 0.022 0.000 1.256 69 L HN 0.394 nan 8.230 nan 0.000 0.413 70 V N 3.991 123.891 119.914 -0.023 0.000 2.447 70 V HA 0.281 4.395 4.120 -0.009 0.000 0.292 70 V C 0.099 176.312 176.094 0.198 0.000 1.021 70 V CA -0.666 61.686 62.300 0.087 0.000 0.850 70 V CB 2.156 33.962 31.823 -0.029 0.000 1.005 70 V HN 0.419 nan 8.190 nan 0.000 0.426 71 V N 5.684 125.744 119.914 0.244 0.000 2.637 71 V HA 0.318 4.432 4.120 -0.009 0.000 0.296 71 V C 0.184 176.496 176.094 0.363 0.000 1.046 71 V CA -0.019 62.447 62.300 0.277 0.000 1.066 71 V CB 1.565 33.539 31.823 0.252 0.000 0.968 71 V HN 0.786 nan 8.190 nan 0.000 0.483 72 V N 1.465 121.570 119.914 0.318 0.000 2.445 72 V HA 0.625 4.739 4.120 -0.009 0.000 0.283 72 V C -0.460 175.776 176.094 0.238 0.000 1.014 72 V CA -0.289 62.188 62.300 0.295 0.000 0.852 72 V CB 1.279 33.234 31.823 0.219 0.000 1.021 72 V HN 0.818 nan 8.190 nan 0.000 0.435 73 T N 3.660 118.374 114.554 0.268 0.000 2.812 73 T HA 0.491 4.836 4.350 -0.009 0.000 0.282 73 T C -0.362 174.452 174.700 0.190 0.000 0.990 73 T CA -0.378 61.862 62.100 0.234 0.000 0.960 73 T CB 1.046 70.094 68.868 0.300 0.000 0.948 73 T HN 0.743 nan 8.240 nan 0.000 0.438 74 N N 4.229 123.015 118.700 0.144 0.000 2.475 74 N HA 0.228 4.962 4.740 -0.009 0.000 0.267 74 N C -0.270 175.312 175.510 0.121 0.000 1.169 74 N CA -0.043 53.077 53.050 0.116 0.000 0.947 74 N CB 0.825 39.377 38.487 0.108 0.000 1.061 74 N HN 0.516 nan 8.380 nan 0.000 0.466 75 Q N 0.665 120.508 119.800 0.072 0.000 2.928 75 Q HA 0.129 4.463 4.340 -0.009 0.000 0.353 75 Q C 0.388 176.373 176.000 -0.025 0.000 0.870 75 Q CA -0.139 55.706 55.803 0.070 0.000 0.963 75 Q CB 0.284 28.955 28.738 -0.112 0.000 1.419 75 Q HN 0.676 nan 8.270 nan 0.000 0.396 76 S N -2.020 113.725 115.700 0.075 0.000 2.555 76 S HA -0.042 4.423 4.470 -0.009 0.000 0.230 76 S C 1.699 176.255 174.600 -0.072 0.000 0.978 76 S CA 0.771 58.999 58.200 0.047 0.000 0.934 76 S CB 0.058 63.376 63.200 0.197 0.000 0.766 76 S HN 0.509 nan 8.310 nan 0.000 0.533 77 G N 2.249 111.022 108.800 -0.045 0.000 2.462 77 G HA2 -0.094 3.861 3.960 -0.009 0.000 0.220 77 G HA3 -0.094 3.861 3.960 -0.009 0.000 0.220 77 G C 1.273 175.598 174.900 -0.957 0.000 1.121 77 G CA 0.930 45.739 45.100 -0.485 0.000 0.758 77 G HN 0.593 nan 8.290 nan 0.000 0.559 78 I N 1.320 121.272 120.570 -1.030 0.000 2.142 78 I HA -0.201 3.964 4.170 -0.009 0.000 0.240 78 I C 3.283 179.053 176.117 -0.578 0.000 1.078 78 I CA 1.152 61.899 61.300 -0.922 0.000 1.343 78 I CB -0.303 37.143 38.000 -0.924 0.000 1.046 78 I HN 0.233 nan 8.210 nan 0.000 0.405 79 A N 0.551 123.153 122.820 -0.364 0.000 1.972 79 A HA -0.240 4.075 4.320 -0.009 0.000 0.219 79 A C 2.311 179.826 177.584 -0.115 0.000 1.169 79 A CA 1.831 53.817 52.037 -0.086 0.000 0.635 79 A CB -0.547 18.503 19.000 0.084 0.000 0.810 79 A HN 0.328 nan 8.150 nan 0.000 0.446 80 R N -0.970 119.389 120.500 -0.235 0.000 2.193 80 R HA 0.126 4.461 4.340 -0.009 0.000 0.213 80 R C 1.310 177.465 176.300 -0.243 0.000 1.055 80 R CA 1.267 57.222 56.100 -0.240 0.000 0.995 80 R CB -0.449 29.660 30.300 -0.319 0.000 0.893 80 R HN 0.846 nan 8.270 nan 0.000 0.459 81 G N 0.166 108.789 108.800 -0.295 0.000 2.141 81 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.242 81 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.242 81 G C 0.729 175.459 174.900 -0.284 0.000 0.982 81 G CA 0.480 45.435 45.100 -0.242 0.000 0.662 81 G HN 0.265 nan 8.290 nan 0.000 0.527 82 K N -0.620 119.526 120.400 -0.423 0.000 2.032 82 K HA 0.071 4.385 4.320 -0.009 0.000 0.209 82 K C 1.149 177.580 176.600 -0.282 0.000 1.048 82 K CA 1.907 57.961 56.287 -0.388 0.000 0.927 82 K CB -0.285 31.842 32.500 -0.621 0.000 0.712 82 K HN 0.963 nan 8.250 nan 0.000 0.441 83 F N -1.449 118.240 119.950 -0.435 0.000 2.685 83 F HA 0.421 4.942 4.527 -0.010 0.000 0.315 83 F C -0.277 175.378 175.800 -0.241 0.000 1.126 83 F CA -1.408 56.337 58.000 -0.426 0.000 0.950 83 F CB 0.915 39.489 39.000 -0.710 0.000 1.360 83 F HN -0.151 nan 8.300 nan 0.000 0.469 84 T N -2.783 111.775 114.554 0.006 0.000 2.944 84 T HA 0.312 4.657 4.350 -0.009 0.000 0.284 84 T C 0.566 175.285 174.700 0.032 0.000 1.010 84 T CA -0.178 61.893 62.100 -0.048 0.000 1.025 84 T CB 1.791 70.676 68.868 0.028 0.000 1.079 84 T HN 0.946 nan 8.240 nan 0.000 0.516 85 E N 0.416 120.593 120.200 -0.038 0.000 2.118 85 E HA -0.134 4.211 4.350 -0.009 0.000 0.195 85 E C 2.290 178.990 176.600 0.166 0.000 0.992 85 E CA 1.234 57.671 56.400 0.062 0.000 0.804 85 E CB -0.502 29.259 29.700 0.101 0.000 0.741 85 E HN 0.797 nan 8.360 nan 0.000 0.458 86 A N 0.593 123.491 122.820 0.130 0.000 1.902 86 A HA -0.261 4.053 4.320 -0.009 0.000 0.217 86 A C 2.035 179.685 177.584 0.110 0.000 1.181 86 A CA 1.635 53.739 52.037 0.111 0.000 0.623 86 A CB -0.488 18.565 19.000 0.088 0.000 0.818 86 A HN 0.290 nan 8.150 nan 0.000 0.443 87 Q N -1.884 118.006 119.800 0.150 0.000 2.079 87 Q HA -0.136 4.198 4.340 -0.009 0.000 0.200 87 Q C 1.908 177.994 176.000 0.143 0.000 0.974 87 Q CA 1.605 57.501 55.803 0.155 0.000 0.840 87 Q CB -0.307 28.568 28.738 0.229 0.000 0.898 87 Q HN 0.752 nan 8.270 nan 0.000 0.430 88 F N 1.904 121.923 119.950 0.114 0.000 2.095 88 F HA -0.214 4.308 4.527 -0.009 0.000 0.298 88 F C 1.805 177.555 175.800 -0.082 0.000 1.104 88 F CA 1.713 59.729 58.000 0.025 0.000 1.232 88 F CB -0.017 39.004 39.000 0.034 0.000 0.987 88 F HN 0.029 nan 8.300 nan 0.000 0.475 89 E N -0.521 119.607 120.200 -0.120 0.000 2.085 89 E HA -0.210 4.135 4.350 -0.009 0.000 0.194 89 E C 2.146 178.653 176.600 -0.154 0.000 0.994 89 E CA 1.923 58.218 56.400 -0.176 0.000 0.801 89 E CB -0.520 29.183 29.700 0.006 0.000 0.743 89 E HN 0.389 nan 8.360 nan 0.000 0.453 90 T N 1.645 116.156 114.554 -0.072 0.000 2.684 90 T HA -0.169 4.176 4.350 -0.009 0.000 0.267 90 T C 1.866 176.520 174.700 -0.076 0.000 1.036 90 T CA 1.117 63.195 62.100 -0.037 0.000 1.148 90 T CB -0.279 68.580 68.868 -0.016 0.000 0.863 90 T HN 0.052 nan 8.240 nan 0.000 0.436 91 L N 0.863 121.981 121.223 -0.176 0.000 2.083 91 L HA -0.058 4.277 4.340 -0.009 0.000 0.209 91 L C 2.434 179.170 176.870 -0.223 0.000 1.083 91 L CA 1.788 56.494 54.840 -0.224 0.000 0.752 91 L CB -1.001 40.899 42.059 -0.265 0.000 0.899 91 L HN 0.184 nan 8.230 nan 0.000 0.433 92 T N -0.620 113.681 114.554 -0.422 0.000 2.857 92 T HA -0.102 4.243 4.350 -0.009 0.000 0.266 92 T C 1.687 176.268 174.700 -0.198 0.000 1.048 92 T CA 1.229 63.074 62.100 -0.426 0.000 1.139 92 T CB -0.189 68.209 68.868 -0.784 0.000 0.874 92 T HN 0.396 nan 8.240 nan 0.000 0.455 93 E N 0.287 120.419 120.200 -0.112 0.000 2.070 93 E HA -0.190 4.155 4.350 -0.009 0.000 0.197 93 E C 1.895 178.586 176.600 0.153 0.000 1.004 93 E CA 1.201 57.600 56.400 -0.000 0.000 0.805 93 E CB -0.354 29.416 29.700 0.115 0.000 0.744 93 E HN 0.665 nan 8.360 nan 0.000 0.451 94 W N 1.453 122.750 121.300 -0.007 0.000 2.355 94 W HA -0.171 4.483 4.660 -0.010 0.000 0.309 94 W C 2.426 178.922 176.519 -0.038 0.000 1.206 94 W CA 1.950 59.306 57.345 0.018 0.000 1.284 94 W CB -0.314 29.084 29.460 -0.104 0.000 1.145 94 W HN -0.019 nan 8.180 nan 0.000 0.502 95 M N 0.345 119.946 119.600 0.000 0.000 2.086 95 M HA -0.219 4.256 4.480 -0.009 0.000 0.261 95 M C 1.916 178.117 176.300 -0.165 0.000 1.067 95 M CA 2.617 57.789 55.300 -0.213 0.000 1.116 95 M CB -0.794 31.662 32.600 -0.240 0.000 1.348 95 M HN 0.008 nan 8.290 nan 0.000 0.407 96 D N -0.558 119.752 120.400 -0.150 0.000 2.103 96 D HA -0.237 4.398 4.640 -0.009 0.000 0.190 96 D C 1.556 177.722 176.300 -0.223 0.000 0.997 96 D CA 2.161 56.044 54.000 -0.196 0.000 0.833 96 D CB -0.481 40.151 40.800 -0.280 0.000 0.961 96 D HN 0.561 nan 8.370 nan 0.000 0.447 97 W N 0.451 121.636 121.300 -0.192 0.000 2.338 97 W HA -0.158 4.497 4.660 -0.008 0.000 0.304 97 W C 3.059 179.411 176.519 -0.278 0.000 1.212 97 W CA 1.261 58.482 57.345 -0.208 0.000 1.264 97 W CB -0.621 28.709 29.460 -0.215 0.000 1.142 97 W HN -0.007 nan 8.180 nan 0.000 0.512 98 S N 0.145 115.738 115.700 -0.179 0.000 2.383 98 S HA -0.134 4.330 4.470 -0.009 0.000 0.227 98 S C 1.736 176.180 174.600 -0.259 0.000 1.026 98 S CA 1.205 59.186 58.200 -0.364 0.000 0.981 98 S CB -0.322 62.354 63.200 -0.873 0.000 0.818 98 S HN 0.220 nan 8.310 nan 0.000 0.472 99 L N 0.988 122.094 121.223 -0.195 0.000 2.072 99 L HA 0.084 4.419 4.340 -0.009 0.000 0.205 99 L C 3.033 179.836 176.870 -0.111 0.000 1.079 99 L CA 1.088 55.829 54.840 -0.165 0.000 0.752 99 L CB -0.690 41.318 42.059 -0.085 0.000 0.906 99 L HN 0.404 nan 8.230 nan 0.000 0.436 100 A N -0.066 122.706 122.820 -0.081 0.000 1.908 100 A HA -0.305 4.010 4.320 -0.009 0.000 0.218 100 A C 1.945 179.525 177.584 -0.006 0.000 1.181 100 A CA 2.191 54.200 52.037 -0.047 0.000 0.627 100 A CB -0.713 18.248 19.000 -0.066 0.000 0.818 100 A HN 0.446 nan 8.150 nan 0.000 0.445 101 D N -1.148 119.259 120.400 0.012 0.000 2.263 101 D HA -0.098 4.537 4.640 -0.009 0.000 0.208 101 D C 1.578 177.853 176.300 -0.043 0.000 0.971 101 D CA 0.749 54.750 54.000 0.001 0.000 0.867 101 D CB 0.055 40.851 40.800 -0.008 0.000 0.929 101 D HN 0.160 nan 8.370 nan 0.000 0.492 102 R N 0.542 120.996 120.500 -0.076 0.000 2.552 102 R HA 0.095 4.430 4.340 -0.009 0.000 0.314 102 R C -0.288 175.971 176.300 -0.068 0.000 1.041 102 R CA 0.021 56.068 56.100 -0.088 0.000 1.076 102 R CB -0.115 30.098 30.300 -0.145 0.000 1.290 102 R HN 0.225 nan 8.270 nan 0.000 0.563 103 D N 0.415 120.787 120.400 -0.047 0.000 2.837 103 D HA -0.135 4.500 4.640 -0.009 0.000 0.230 103 D C -0.572 175.706 176.300 -0.037 0.000 1.152 103 D CA 0.740 54.720 54.000 -0.034 0.000 0.736 103 D CB -1.169 39.616 40.800 -0.025 0.000 1.084 103 D HN 0.004 nan 8.370 nan 0.000 0.429 104 V N 1.136 121.020 119.914 -0.051 0.000 2.311 104 V HA 0.216 4.331 4.120 -0.009 0.000 0.275 104 V C 0.260 176.329 176.094 -0.040 0.000 1.022 104 V CA -0.546 61.729 62.300 -0.042 0.000 0.830 104 V CB 1.803 33.593 31.823 -0.054 0.000 1.012 104 V HN -0.012 nan 8.190 nan 0.000 0.452 105 D N 5.077 125.460 120.400 -0.028 0.000 2.467 105 D HA 0.355 4.990 4.640 -0.009 0.000 0.220 105 D C -0.010 176.279 176.300 -0.017 0.000 1.103 105 D CA -0.268 53.711 54.000 -0.036 0.000 0.886 105 D CB 0.743 41.524 40.800 -0.032 0.000 1.025 105 D HN 0.410 nan 8.370 nan 0.000 0.514 106 L N 3.374 124.585 121.223 -0.020 0.000 2.490 106 L HA 0.097 4.432 4.340 -0.009 0.000 0.274 106 L C 1.375 178.261 176.870 0.026 0.000 1.201 106 L CA -0.047 54.800 54.840 0.012 0.000 0.869 106 L CB 0.742 42.813 42.059 0.019 0.000 1.123 106 L HN 0.432 nan 8.230 nan 0.000 0.484 107 D N 1.986 122.419 120.400 0.055 0.000 2.213 107 D HA 0.076 4.711 4.640 -0.009 0.000 0.205 107 D C 0.733 177.124 176.300 0.153 0.000 0.961 107 D CA 0.727 54.779 54.000 0.087 0.000 0.853 107 D CB 0.708 41.551 40.800 0.072 0.000 0.967 107 D HN 0.703 nan 8.370 nan 0.000 0.496 108 G N 0.169 109.076 108.800 0.178 0.000 2.703 108 G HA2 0.552 4.507 3.960 -0.009 0.000 0.294 108 G HA3 0.552 4.507 3.960 -0.009 0.000 0.294 108 G C -1.571 173.465 174.900 0.227 0.000 1.451 108 G CA -0.666 44.578 45.100 0.241 0.000 0.869 108 G HN -0.007 nan 8.290 nan 0.000 0.516 109 I N 0.881 121.518 120.570 0.112 0.000 2.468 109 I HA 0.379 4.543 4.170 -0.009 0.000 0.285 109 I C -1.329 174.863 176.117 0.124 0.000 1.039 109 I CA -0.716 60.698 61.300 0.190 0.000 1.074 109 I CB 1.889 39.967 38.000 0.131 0.000 1.228 109 I HN 0.358 nan 8.210 nan 0.000 0.436 110 Y N 5.885 126.347 120.300 0.269 0.000 2.429 110 Y HA 0.632 5.178 4.550 -0.005 0.000 0.342 110 Y C -0.414 175.689 175.900 0.339 0.000 1.004 110 Y CA -0.747 57.501 58.100 0.247 0.000 1.075 110 Y CB 1.897 40.453 38.460 0.160 0.000 1.214 110 Y HN 0.484 nan 8.280 nan 0.000 0.455 111 Y N -0.437 119.981 120.300 0.197 0.000 2.571 111 Y HA 0.652 5.197 4.550 -0.009 0.000 0.341 111 Y C -1.373 174.520 175.900 -0.012 0.000 1.076 111 Y CA -1.853 56.284 58.100 0.062 0.000 1.029 111 Y CB 1.067 39.448 38.460 -0.131 0.000 1.308 111 Y HN 0.703 nan 8.280 nan 0.000 0.461 112 C N 5.556 124.839 119.300 -0.029 0.000 2.293 112 C HA 0.583 5.038 4.460 -0.009 0.000 0.323 112 C C -1.911 172.981 174.990 -0.163 0.000 1.240 112 C CA -2.188 56.760 59.018 -0.116 0.000 1.497 112 C CB 0.856 28.622 27.740 0.044 0.000 2.171 112 C HN 0.766 nan 8.230 nan 0.000 0.465 113 P HA 0.151 nan 4.420 nan 0.000 0.262 113 P C -0.221 176.887 177.300 -0.320 0.000 1.304 113 P CA 0.392 63.248 63.100 -0.406 0.000 0.859 113 P CB -0.118 31.260 31.700 -0.537 0.000 1.310 114 H N -0.602 118.493 119.070 0.042 0.000 2.495 114 H HA 0.551 5.101 4.556 -0.009 0.000 0.350 114 H C 0.185 175.594 175.328 0.134 0.000 1.202 114 H CA -0.152 55.956 56.048 0.100 0.000 1.322 114 H CB 0.883 30.681 29.762 0.061 0.000 1.544 114 H HN 0.012 nan 8.280 nan 0.000 0.565 115 H N 0.391 119.569 119.070 0.180 0.000 3.086 115 H HA 0.096 4.647 4.556 -0.009 0.000 0.353 115 H C -2.331 173.049 175.328 0.086 0.000 1.134 115 H CA -1.925 54.187 56.048 0.107 0.000 1.248 115 H CB 2.425 32.229 29.762 0.071 0.000 1.878 115 H HN 0.432 nan 8.280 nan 0.000 0.527 116 P HA -0.123 nan 4.420 nan 0.000 0.217 116 P C 0.479 177.842 177.300 0.106 0.000 1.148 116 P CA 1.452 64.538 63.100 -0.025 0.000 0.828 116 P CB 0.320 31.954 31.700 -0.109 0.000 0.783 117 Q N -0.922 119.059 119.800 0.302 0.000 2.204 117 Q HA 0.252 4.586 4.340 -0.009 0.000 0.209 117 Q C 0.941 177.042 176.000 0.169 0.000 0.861 117 Q CA -0.402 55.539 55.803 0.231 0.000 0.971 117 Q CB 0.276 29.152 28.738 0.230 0.000 1.095 117 Q HN 0.123 nan 8.270 nan 0.000 0.486 118 G N 0.739 109.653 108.800 0.191 0.000 2.484 118 G HA2 0.035 3.989 3.960 -0.009 0.000 0.235 118 G HA3 0.035 3.989 3.960 -0.009 0.000 0.235 118 G C 0.701 175.637 174.900 0.059 0.000 1.282 118 G CA -0.209 44.951 45.100 0.101 0.000 0.857 118 G HN 0.284 nan 8.290 nan 0.000 0.571 119 S N -0.089 115.621 115.700 0.016 0.000 2.528 119 S HA 0.059 4.524 4.470 -0.009 0.000 0.219 119 S C 0.675 175.290 174.600 0.024 0.000 0.985 119 S CA -0.159 58.047 58.200 0.010 0.000 0.914 119 S CB 0.407 63.596 63.200 -0.018 0.000 0.776 119 S HN 0.315 nan 8.310 nan 0.000 0.526 120 V N 3.045 122.991 119.914 0.054 0.000 2.368 120 V HA 0.291 4.406 4.120 -0.009 0.000 0.266 120 V C 1.379 177.542 176.094 0.115 0.000 1.045 120 V CA -0.343 62.021 62.300 0.106 0.000 0.899 120 V CB 0.990 32.923 31.823 0.184 0.000 1.006 120 V HN 0.212 nan 8.190 nan 0.000 0.470 121 E N 3.723 123.946 120.200 0.039 0.000 2.110 121 E HA -0.230 4.115 4.350 -0.009 0.000 0.193 121 E C 1.971 178.529 176.600 -0.070 0.000 0.988 121 E CA 1.796 58.192 56.400 -0.006 0.000 0.804 121 E CB 0.021 29.707 29.700 -0.023 0.000 0.745 121 E HN 0.802 nan 8.360 nan 0.000 0.458 122 E N -1.474 118.613 120.200 -0.188 0.000 2.209 122 E HA -0.192 4.153 4.350 -0.009 0.000 0.196 122 E C 0.743 177.013 176.600 -0.550 0.000 0.993 122 E CA 1.149 57.256 56.400 -0.488 0.000 0.819 122 E CB -0.077 29.114 29.700 -0.849 0.000 0.745 122 E HN 0.409 nan 8.360 nan 0.000 0.477 123 F N -0.664 119.322 119.950 0.060 0.000 2.706 123 F HA 0.251 4.773 4.527 -0.009 0.000 0.313 123 F C 0.866 176.759 175.800 0.156 0.000 1.096 123 F CA -0.589 57.485 58.000 0.124 0.000 1.219 123 F CB 0.624 39.616 39.000 -0.013 0.000 1.051 123 F HN -0.236 nan 8.300 nan 0.000 0.568 124 R N 3.211 123.829 120.500 0.197 0.000 2.272 124 R HA 0.300 4.635 4.340 -0.009 0.000 0.334 124 R C -0.810 175.530 176.300 0.066 0.000 1.117 124 R CA 0.223 56.404 56.100 0.135 0.000 0.966 124 R CB -0.064 30.285 30.300 0.083 0.000 1.049 124 R HN 0.459 nan 8.270 nan 0.000 0.477 125 Q N 1.137 120.969 119.800 0.053 0.000 2.791 125 Q HA 0.171 4.506 4.340 -0.009 0.000 0.280 125 Q C -1.600 174.347 176.000 -0.087 0.000 0.928 125 Q CA -1.074 54.699 55.803 -0.050 0.000 0.819 125 Q CB 0.918 29.574 28.738 -0.138 0.000 1.552 125 Q HN 0.185 nan 8.270 nan 0.000 0.410 126 V N 1.227 121.071 119.914 -0.116 0.000 2.715 126 V HA 0.468 4.583 4.120 -0.009 0.000 0.299 126 V C 0.649 176.592 176.094 -0.252 0.000 1.054 126 V CA 0.140 62.348 62.300 -0.154 0.000 1.077 126 V CB 0.366 32.117 31.823 -0.120 0.000 0.972 126 V HN 1.007 nan 8.190 nan 0.000 0.484 127 C N 1.953 121.063 119.300 -0.315 0.000 3.318 127 C HA 0.760 5.214 4.460 -0.009 0.000 0.329 127 C C 0.152 174.863 174.990 -0.465 0.000 1.449 127 C CA -0.414 58.385 59.018 -0.364 0.000 1.397 127 C CB 1.674 29.178 27.740 -0.393 0.000 1.810 127 C HN 0.785 nan 8.230 nan 0.000 0.449 128 D N -0.862 119.338 120.400 -0.334 0.000 2.479 128 D HA 0.127 4.762 4.640 -0.009 0.000 0.218 128 D C 1.249 177.487 176.300 -0.105 0.000 1.177 128 D CA 0.099 53.895 54.000 -0.340 0.000 0.830 128 D CB -0.676 40.009 40.800 -0.191 0.000 1.014 128 D HN 0.791 nan 8.370 nan 0.000 0.503 129 C N -0.747 118.523 119.300 -0.051 0.000 2.799 129 C HA 0.333 4.787 4.460 -0.009 0.000 0.267 129 C C 1.162 176.206 174.990 0.089 0.000 1.257 129 C CA -0.992 58.049 59.018 0.039 0.000 1.702 129 C CB -1.455 26.322 27.740 0.062 0.000 1.934 129 C HN 0.116 nan 8.230 nan 0.000 0.594 130 R N 2.559 123.127 120.500 0.114 0.000 2.242 130 R HA 0.278 4.613 4.340 -0.009 0.000 0.334 130 R C -0.299 176.124 176.300 0.205 0.000 1.071 130 R CA -0.087 56.113 56.100 0.166 0.000 0.922 130 R CB 0.252 30.650 30.300 0.164 0.000 1.023 130 R HN 0.439 nan 8.270 nan 0.000 0.458 131 K N 6.025 126.493 120.400 0.113 0.000 2.511 131 K HA -0.003 4.312 4.320 -0.009 0.000 0.280 131 K C -1.602 175.005 176.600 0.011 0.000 1.008 131 K CA -0.954 55.364 56.287 0.051 0.000 1.050 131 K CB 0.646 33.167 32.500 0.034 0.000 0.889 131 K HN 0.527 nan 8.250 nan 0.000 0.484 132 P HA -0.063 nan 4.420 nan 0.000 0.245 132 P C -0.654 176.558 177.300 -0.146 0.000 1.212 132 P CA 0.508 63.535 63.100 -0.122 0.000 0.774 132 P CB 0.088 31.692 31.700 -0.160 0.000 0.999 133 H N 2.258 121.308 119.070 -0.033 0.000 2.848 133 H HA 0.086 4.638 4.556 -0.007 0.000 0.341 133 H C -1.203 174.093 175.328 -0.053 0.000 1.060 133 H CA -1.110 54.913 56.048 -0.041 0.000 1.444 133 H CB 0.338 30.079 29.762 -0.034 0.000 1.446 133 H HN 0.082 nan 8.280 nan 0.000 0.583 134 P HA 0.027 nan 4.420 nan 0.000 0.257 134 P C 1.259 178.525 177.300 -0.058 0.000 1.325 134 P CA 0.365 63.439 63.100 -0.043 0.000 0.850 134 P CB 0.231 31.889 31.700 -0.071 0.000 1.324 135 G N 0.913 109.706 108.800 -0.011 0.000 2.442 135 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.219 135 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.219 135 G C 1.497 176.365 174.900 -0.054 0.000 1.141 135 G CA 0.593 45.678 45.100 -0.026 0.000 0.763 135 G HN 0.195 nan 8.290 nan 0.000 0.554 136 M N -0.416 119.155 119.600 -0.049 0.000 2.175 136 M HA 0.045 4.519 4.480 -0.009 0.000 0.264 136 M C 2.353 178.484 176.300 -0.281 0.000 1.063 136 M CA 0.860 56.109 55.300 -0.085 0.000 1.119 136 M CB -0.258 32.367 32.600 0.043 0.000 1.377 136 M HN 0.145 nan 8.290 nan 0.000 0.415 137 L N -0.006 121.058 121.223 -0.265 0.000 2.109 137 L HA -0.104 4.231 4.340 -0.009 0.000 0.207 137 L C 2.199 178.908 176.870 -0.270 0.000 1.086 137 L CA 1.387 55.964 54.840 -0.439 0.000 0.760 137 L CB -0.963 40.666 42.059 -0.717 0.000 0.910 137 L HN 0.260 nan 8.230 nan 0.000 0.437 138 L N -1.402 119.712 121.223 -0.182 0.000 2.046 138 L HA -0.198 4.137 4.340 -0.009 0.000 0.208 138 L C 2.532 179.371 176.870 -0.050 0.000 1.077 138 L CA 1.157 55.943 54.840 -0.090 0.000 0.747 138 L CB -0.696 41.327 42.059 -0.061 0.000 0.896 138 L HN 0.230 nan 8.230 nan 0.000 0.432 139 S N -0.009 115.635 115.700 -0.093 0.000 2.368 139 S HA -0.109 4.355 4.470 -0.009 0.000 0.224 139 S C 2.222 176.796 174.600 -0.043 0.000 1.029 139 S CA 1.117 59.300 58.200 -0.030 0.000 0.988 139 S CB -0.232 62.988 63.200 0.033 0.000 0.838 139 S HN 0.485 nan 8.310 nan 0.000 0.462 140 A N 2.121 124.737 122.820 -0.340 0.000 1.877 140 A HA -0.121 4.193 4.320 -0.009 0.000 0.216 140 A C 2.074 179.749 177.584 0.151 0.000 1.186 140 A CA 1.537 53.492 52.037 -0.136 0.000 0.620 140 A CB -0.638 18.247 19.000 -0.192 0.000 0.822 140 A HN 0.419 nan 8.150 nan 0.000 0.443 141 R N -0.276 120.306 120.500 0.136 0.000 2.113 141 R HA -0.217 4.118 4.340 -0.009 0.000 0.244 141 R C 1.161 177.541 176.300 0.133 0.000 1.142 141 R CA 2.182 58.366 56.100 0.139 0.000 0.953 141 R CB -0.415 29.933 30.300 0.081 0.000 0.860 141 R HN 0.500 nan 8.270 nan 0.000 0.438 142 D N -1.054 119.432 120.400 0.144 0.000 2.234 142 D HA -0.131 4.503 4.640 -0.009 0.000 0.205 142 D C 1.489 177.918 176.300 0.215 0.000 0.962 142 D CA 0.778 54.880 54.000 0.170 0.000 0.855 142 D CB -0.229 40.657 40.800 0.143 0.000 0.951 142 D HN 0.305 nan 8.370 nan 0.000 0.500 143 Y N 0.900 121.277 120.300 0.128 0.000 2.243 143 Y HA 0.058 4.602 4.550 -0.010 0.000 0.293 143 Y C 1.852 177.836 175.900 0.140 0.000 1.124 143 Y CA 1.139 59.327 58.100 0.146 0.000 1.159 143 Y CB -0.009 38.580 38.460 0.214 0.000 1.008 143 Y HN -0.157 nan 8.280 nan 0.000 0.527 144 L N -1.004 120.315 121.223 0.160 0.000 2.640 144 L HA 0.079 4.413 4.340 -0.009 0.000 0.230 144 L C 0.122 177.059 176.870 0.111 0.000 1.123 144 L CA 0.318 55.208 54.840 0.084 0.000 0.900 144 L CB -0.270 41.884 42.059 0.158 0.000 1.146 144 L HN 0.247 nan 8.230 nan 0.000 0.484 145 H N 1.550 120.633 119.070 0.021 0.000 2.794 145 H HA -0.141 4.412 4.556 -0.006 0.000 0.334 145 H C -0.305 175.041 175.328 0.029 0.000 1.154 145 H CA -0.075 55.984 56.048 0.018 0.000 1.129 145 H CB -0.814 28.941 29.762 -0.012 0.000 1.600 145 H HN 0.244 nan 8.280 nan 0.000 0.410 146 I N 2.639 123.144 120.570 -0.108 0.000 2.342 146 I HA -0.007 4.158 4.170 -0.009 0.000 0.291 146 I C 0.911 176.955 176.117 -0.121 0.000 1.010 146 I CA -0.200 61.060 61.300 -0.067 0.000 1.308 146 I CB 0.886 38.932 38.000 0.077 0.000 1.400 146 I HN 0.301 nan 8.210 nan 0.000 0.488 147 D N 7.293 127.629 120.400 -0.107 0.000 2.346 147 D HA 0.011 4.645 4.640 -0.009 0.000 0.267 147 D C 0.869 177.168 176.300 -0.001 0.000 1.320 147 D CA -0.016 53.939 54.000 -0.074 0.000 0.951 147 D CB 0.836 41.600 40.800 -0.060 0.000 1.079 147 D HN 0.354 nan 8.370 nan 0.000 0.509 148 M N 3.011 122.611 119.600 -0.001 0.000 2.099 148 M HA -0.073 4.402 4.480 -0.009 0.000 0.262 148 M C 2.053 178.353 176.300 -0.000 0.000 1.067 148 M CA 0.942 56.263 55.300 0.035 0.000 1.124 148 M CB -1.392 31.210 32.600 0.003 0.000 1.353 148 M HN 0.492 nan 8.290 nan 0.000 0.410 149 A N -0.260 122.541 122.820 -0.031 0.000 2.070 149 A HA 0.097 4.412 4.320 -0.009 0.000 0.220 149 A C 2.141 179.680 177.584 -0.075 0.000 1.159 149 A CA 1.702 53.704 52.037 -0.058 0.000 0.656 149 A CB -0.712 18.259 19.000 -0.047 0.000 0.800 149 A HN 0.484 nan 8.150 nan 0.000 0.453 150 A N -0.892 121.907 122.820 -0.035 0.000 2.251 150 A HA 0.445 4.760 4.320 -0.009 0.000 0.209 150 A C 1.099 178.720 177.584 0.062 0.000 1.187 150 A CA 0.362 52.400 52.037 0.001 0.000 0.823 150 A CB -0.122 18.890 19.000 0.020 0.000 0.846 150 A HN 0.325 nan 8.150 nan 0.000 0.486 151 S N -1.335 114.374 115.700 0.016 0.000 2.713 151 S HA 0.684 5.148 4.470 -0.009 0.000 0.283 151 S C -1.053 173.444 174.600 -0.172 0.000 1.161 151 S CA -0.150 58.125 58.200 0.125 0.000 0.999 151 S CB 0.499 63.848 63.200 0.247 0.000 1.039 151 S HN 0.331 nan 8.310 nan 0.000 0.548 152 Y N 0.601 120.944 120.300 0.072 0.000 2.462 152 Y HA 0.619 5.172 4.550 0.005 0.000 0.346 152 Y C -0.203 175.753 175.900 0.093 0.000 0.976 152 Y CA -0.923 57.156 58.100 -0.035 0.000 1.044 152 Y CB 1.656 40.016 38.460 -0.166 0.000 1.230 152 Y HN 0.503 nan 8.280 nan 0.000 0.455 153 M N 3.281 122.977 119.600 0.159 0.000 2.243 153 M HA 0.711 5.186 4.480 -0.009 0.000 0.324 153 M C -2.138 174.223 176.300 0.101 0.000 1.031 153 M CA -0.670 54.724 55.300 0.156 0.000 0.949 153 M CB 1.188 33.818 32.600 0.050 0.000 1.615 153 M HN 0.316 nan 8.290 nan 0.000 0.430 154 V N 4.888 124.871 119.914 0.114 0.000 2.448 154 V HA 1.001 5.116 4.120 -0.009 0.000 0.295 154 V C 0.297 176.437 176.094 0.078 0.000 1.025 154 V CA -0.323 62.027 62.300 0.082 0.000 0.859 154 V CB 1.024 32.888 31.823 0.069 0.000 0.988 154 V HN 1.004 nan 8.190 nan 0.000 0.431 155 G N 2.543 111.379 108.800 0.059 0.000 2.682 155 G HA2 0.556 4.511 3.960 -0.009 0.000 0.290 155 G HA3 0.556 4.511 3.960 -0.009 0.000 0.290 155 G C -0.461 174.461 174.900 0.037 0.000 1.425 155 G CA -0.008 45.122 45.100 0.050 0.000 0.807 155 G HN 0.580 nan 8.290 nan 0.000 0.482 156 D N -1.194 119.222 120.400 0.026 0.000 2.398 156 D HA 0.136 4.771 4.640 -0.009 0.000 0.210 156 D C 0.287 176.594 176.300 0.012 0.000 1.094 156 D CA 0.387 54.397 54.000 0.016 0.000 0.839 156 D CB 0.571 41.373 40.800 0.003 0.000 0.963 156 D HN 0.287 nan 8.370 nan 0.000 0.506 157 K N 0.159 120.566 120.400 0.013 0.000 2.395 157 K HA 0.265 4.579 4.320 -0.009 0.000 0.247 157 K C 0.512 177.114 176.600 0.004 0.000 0.973 157 K CA -0.922 55.369 56.287 0.007 0.000 0.828 157 K CB 2.719 35.223 32.500 0.006 0.000 1.272 157 K HN -0.123 nan 8.250 nan 0.000 0.439 158 L N 2.438 123.660 121.223 -0.001 0.000 2.012 158 L HA -0.217 4.118 4.340 -0.009 0.000 0.210 158 L C 2.230 179.090 176.870 -0.018 0.000 1.073 158 L CA 2.028 56.862 54.840 -0.009 0.000 0.748 158 L CB -0.544 41.509 42.059 -0.011 0.000 0.891 158 L HN 0.843 nan 8.230 nan 0.000 0.431 159 E N -1.263 118.926 120.200 -0.018 0.000 2.233 159 E HA -0.287 4.058 4.350 -0.009 0.000 0.199 159 E C 1.289 177.875 176.600 -0.023 0.000 1.004 159 E CA 1.638 58.022 56.400 -0.027 0.000 0.819 159 E CB -0.712 28.979 29.700 -0.015 0.000 0.738 159 E HN 0.637 nan 8.360 nan 0.000 0.478 160 D N 0.840 121.234 120.400 -0.009 0.000 2.123 160 D HA -0.087 4.548 4.640 -0.009 0.000 0.200 160 D C 2.121 178.407 176.300 -0.023 0.000 0.976 160 D CA 1.043 55.040 54.000 -0.005 0.000 0.831 160 D CB -0.125 40.685 40.800 0.017 0.000 0.974 160 D HN 0.230 nan 8.370 nan 0.000 0.469 161 M N 0.917 120.504 119.600 -0.022 0.000 2.108 161 M HA -0.133 4.342 4.480 -0.009 0.000 0.261 161 M C 2.135 178.406 176.300 -0.049 0.000 1.066 161 M CA 1.408 56.688 55.300 -0.033 0.000 1.107 161 M CB -1.190 31.397 32.600 -0.021 0.000 1.356 161 M HN 0.067 nan 8.290 nan 0.000 0.406 162 Q N -0.181 119.588 119.800 -0.051 0.000 2.119 162 Q HA -0.024 4.310 4.340 -0.009 0.000 0.201 162 Q C 2.277 178.231 176.000 -0.078 0.000 0.972 162 Q CA 1.498 57.262 55.803 -0.065 0.000 0.847 162 Q CB -0.284 28.412 28.738 -0.072 0.000 0.903 162 Q HN 0.590 nan 8.270 nan 0.000 0.433 163 A N 1.210 123.984 122.820 -0.077 0.000 1.898 163 A HA -0.097 4.218 4.320 -0.009 0.000 0.216 163 A C 2.305 179.815 177.584 -0.123 0.000 1.181 163 A CA 1.514 53.497 52.037 -0.091 0.000 0.620 163 A CB -0.729 18.226 19.000 -0.076 0.000 0.819 163 A HN 0.383 nan 8.150 nan 0.000 0.442 164 A N 0.068 122.816 122.820 -0.120 0.000 1.902 164 A HA -0.012 4.303 4.320 -0.009 0.000 0.217 164 A C 2.332 179.845 177.584 -0.119 0.000 1.181 164 A CA 2.260 54.214 52.037 -0.139 0.000 0.623 164 A CB -1.308 17.629 19.000 -0.105 0.000 0.818 164 A HN 1.090 nan 8.150 nan 0.000 0.443 165 V N -1.998 117.860 119.914 -0.093 0.000 2.343 165 V HA -0.135 3.980 4.120 -0.009 0.000 0.247 165 V C 2.603 178.649 176.094 -0.079 0.000 1.051 165 V CA 1.912 64.163 62.300 -0.081 0.000 1.036 165 V CB -1.734 30.050 31.823 -0.064 0.000 0.654 165 V HN 0.513 nan 8.190 nan 0.000 0.451 166 A N 0.776 123.548 122.820 -0.080 0.000 1.933 166 A HA 0.108 4.422 4.320 -0.009 0.000 0.218 166 A C 2.319 179.855 177.584 -0.081 0.000 1.175 166 A CA 2.156 54.150 52.037 -0.071 0.000 0.628 166 A CB -0.915 18.046 19.000 -0.066 0.000 0.814 166 A HN 1.030 nan 8.150 nan 0.000 0.444 167 A N -1.583 121.169 122.820 -0.113 0.000 2.238 167 A HA 0.241 4.556 4.320 -0.009 0.000 0.208 167 A C 0.947 178.462 177.584 -0.114 0.000 1.177 167 A CA 0.839 52.794 52.037 -0.138 0.000 0.804 167 A CB -0.519 18.336 19.000 -0.241 0.000 0.823 167 A HN 0.670 nan 8.150 nan 0.000 0.482 168 N N -1.453 117.190 118.700 -0.094 0.000 2.747 168 N HA -0.137 4.598 4.740 -0.009 0.000 0.249 168 N C -0.557 174.902 175.510 -0.084 0.000 1.107 168 N CA 0.812 53.815 53.050 -0.078 0.000 0.707 168 N CB -1.930 36.522 38.487 -0.058 0.000 1.054 168 N HN 0.158 nan 8.380 nan 0.000 0.555 169 V N 0.186 120.037 119.914 -0.105 0.000 2.521 169 V HA 0.241 4.355 4.120 -0.009 0.000 0.286 169 V C 2.151 178.156 176.094 -0.148 0.000 1.034 169 V CA 0.641 62.881 62.300 -0.101 0.000 1.045 169 V CB 0.834 32.596 31.823 -0.101 0.000 0.974 169 V HN 0.485 nan 8.190 nan 0.000 0.480 170 G N 4.605 113.295 108.800 -0.183 0.000 2.469 170 G HA2 -0.129 3.826 3.960 -0.009 0.000 0.219 170 G HA3 -0.129 3.826 3.960 -0.009 0.000 0.219 170 G C 0.645 175.345 174.900 -0.334 0.000 1.150 170 G CA 0.976 45.933 45.100 -0.239 0.000 0.763 170 G HN 0.630 nan 8.290 nan 0.000 0.561 171 T N 0.388 114.642 114.554 -0.500 0.000 2.879 171 T HA 0.512 4.857 4.350 -0.009 0.000 0.290 171 T C -0.904 173.536 174.700 -0.432 0.000 0.993 171 T CA -0.601 61.127 62.100 -0.619 0.000 0.975 171 T CB 2.130 70.331 68.868 -1.112 0.000 0.981 171 T HN 0.079 nan 8.240 nan 0.000 0.439 172 K N 2.468 122.676 120.400 -0.320 0.000 2.339 172 K HA 0.640 4.955 4.320 -0.009 0.000 0.264 172 K C -1.018 175.521 176.600 -0.102 0.000 0.986 172 K CA -0.762 55.432 56.287 -0.155 0.000 0.866 172 K CB 1.851 34.289 32.500 -0.103 0.000 1.103 172 K HN 0.292 nan 8.250 nan 0.000 0.441 173 V N 4.840 124.739 119.914 -0.025 0.000 2.378 173 V HA 0.312 4.427 4.120 -0.009 0.000 0.288 173 V C -0.206 175.936 176.094 0.081 0.000 1.016 173 V CA -0.890 61.454 62.300 0.073 0.000 0.840 173 V CB 1.399 33.295 31.823 0.121 0.000 0.994 173 V HN 0.686 nan 8.190 nan 0.000 0.431 174 L N 5.852 127.132 121.223 0.096 0.000 2.289 174 L HA 0.639 4.974 4.340 -0.009 0.000 0.285 174 L C -0.100 176.816 176.870 0.076 0.000 1.049 174 L CA -0.438 54.445 54.840 0.071 0.000 0.804 174 L CB 1.863 43.958 42.059 0.060 0.000 1.195 174 L HN 0.661 nan 8.230 nan 0.000 0.428 175 V N 1.939 121.886 119.914 0.055 0.000 2.975 175 V HA 0.530 4.644 4.120 -0.009 0.000 0.318 175 V C 0.440 176.551 176.094 0.029 0.000 1.077 175 V CA -0.841 61.487 62.300 0.046 0.000 1.000 175 V CB 1.777 33.624 31.823 0.041 0.000 1.066 175 V HN 0.780 nan 8.190 nan 0.000 0.452 176 R N 0.172 120.686 120.500 0.022 0.000 2.507 176 R HA 0.180 4.514 4.340 -0.009 0.000 0.298 176 R C 1.095 177.396 176.300 0.001 0.000 0.999 176 R CA 0.664 56.772 56.100 0.012 0.000 1.082 176 R CB 0.253 30.560 30.300 0.013 0.000 1.246 176 R HN 0.977 nan 8.270 nan 0.000 0.553 177 T N -3.823 110.729 114.554 -0.003 0.000 3.069 177 T HA 0.231 4.575 4.350 -0.009 0.000 0.252 177 T C 1.089 175.767 174.700 -0.037 0.000 1.053 177 T CA 0.202 62.292 62.100 -0.017 0.000 0.964 177 T CB 0.903 69.763 68.868 -0.013 0.000 1.005 177 T HN 0.201 nan 8.240 nan 0.000 0.532 178 G N 1.026 109.808 108.800 -0.029 0.000 3.267 178 G HA2 0.397 4.351 3.960 -0.009 0.000 0.200 178 G HA3 0.397 4.351 3.960 -0.009 0.000 0.200 178 G C -0.737 174.146 174.900 -0.028 0.000 1.603 178 G CA -0.924 44.151 45.100 -0.042 0.000 0.753 178 G HN 0.358 nan 8.290 nan 0.000 0.755 179 K N 2.291 122.678 120.400 -0.022 0.000 2.402 179 K HA 0.175 4.490 4.320 -0.009 0.000 0.279 179 K C -2.209 174.386 176.600 -0.009 0.000 1.082 179 K CA -0.892 55.385 56.287 -0.017 0.000 1.080 179 K CB 0.321 32.813 32.500 -0.012 0.000 0.899 179 K HN -0.049 nan 8.250 nan 0.000 0.469 180 P HA -0.146 nan 4.420 nan 0.000 0.251 180 P C -0.240 177.060 177.300 -0.000 0.000 1.154 180 P CA 0.429 63.527 63.100 -0.004 0.000 0.805 180 P CB -0.118 31.579 31.700 -0.004 0.000 0.759 181 I N 0.871 121.443 120.570 0.004 0.000 2.882 181 I HA 0.328 4.493 4.170 -0.009 0.000 0.286 181 I C 0.627 176.747 176.117 0.006 0.000 1.139 181 I CA -0.488 60.816 61.300 0.007 0.000 1.379 181 I CB 0.602 38.610 38.000 0.013 0.000 1.410 181 I HN 0.219 nan 8.210 nan 0.000 0.594 182 T N 0.729 115.287 114.554 0.006 0.000 2.934 182 T HA 0.465 4.810 4.350 -0.009 0.000 0.283 182 T C -1.844 172.860 174.700 0.007 0.000 1.005 182 T CA -1.767 60.336 62.100 0.005 0.000 1.041 182 T CB 1.441 70.311 68.868 0.003 0.000 1.042 182 T HN 0.504 nan 8.240 nan 0.000 0.505 183 P HA -0.020 nan 4.420 nan 0.000 0.218 183 P C 1.095 178.399 177.300 0.006 0.000 1.149 183 P CA 0.910 64.015 63.100 0.007 0.000 0.817 183 P CB 0.099 31.802 31.700 0.005 0.000 0.785 184 E N 0.073 120.274 120.200 0.003 0.000 2.051 184 E HA -0.122 4.223 4.350 -0.009 0.000 0.192 184 E C 2.213 178.813 176.600 0.001 0.000 0.991 184 E CA 1.551 57.951 56.400 -0.000 0.000 0.799 184 E CB -1.356 28.342 29.700 -0.004 0.000 0.748 184 E HN 0.121 nan 8.360 nan 0.000 0.449 185 A N 1.053 123.875 122.820 0.002 0.000 1.883 185 A HA -0.315 4.000 4.320 -0.009 0.000 0.217 185 A C 2.199 179.791 177.584 0.012 0.000 1.186 185 A CA 1.952 53.992 52.037 0.005 0.000 0.624 185 A CB -0.663 18.341 19.000 0.007 0.000 0.822 185 A HN 0.298 nan 8.150 nan 0.000 0.444 186 E N -0.274 119.936 120.200 0.017 0.000 2.085 186 E HA -0.235 4.109 4.350 -0.009 0.000 0.194 186 E C 1.720 178.335 176.600 0.025 0.000 0.994 186 E CA 1.324 57.739 56.400 0.025 0.000 0.801 186 E CB -0.148 29.566 29.700 0.023 0.000 0.743 186 E HN 0.598 nan 8.360 nan 0.000 0.453 187 N N 0.396 119.106 118.700 0.016 0.000 2.120 187 N HA -0.159 4.576 4.740 -0.009 0.000 0.188 187 N C 1.540 177.056 175.510 0.010 0.000 1.024 187 N CA 1.362 54.419 53.050 0.013 0.000 0.852 187 N CB -0.375 38.116 38.487 0.006 0.000 1.003 187 N HN 0.186 nan 8.380 nan 0.000 0.424 188 A N 0.255 123.077 122.820 0.003 0.000 2.119 188 A HA 0.376 4.691 4.320 -0.009 0.000 0.216 188 A C 1.155 178.736 177.584 -0.005 0.000 1.152 188 A CA 0.499 52.532 52.037 -0.006 0.000 0.708 188 A CB -0.274 18.717 19.000 -0.015 0.000 0.805 188 A HN 0.310 nan 8.150 nan 0.000 0.460 189 A N -0.219 122.608 122.820 0.012 0.000 2.304 189 A HA 0.451 4.765 4.320 -0.009 0.000 0.271 189 A C 0.492 178.099 177.584 0.039 0.000 1.091 189 A CA -0.057 51.994 52.037 0.022 0.000 0.812 189 A CB 0.373 19.403 19.000 0.049 0.000 1.056 189 A HN 0.290 nan 8.150 nan 0.000 0.489 190 D N -0.303 120.112 120.400 0.025 0.000 2.202 190 D HA 0.017 4.652 4.640 -0.009 0.000 0.214 190 D C -0.375 176.135 176.300 0.349 0.000 0.967 190 D CA 1.140 55.191 54.000 0.085 0.000 0.871 190 D CB 0.042 40.778 40.800 -0.107 0.000 1.020 190 D HN 0.600 nan 8.370 nan 0.000 0.474 191 W N 1.159 122.481 121.300 0.036 0.000 2.606 191 W HA 0.480 5.133 4.660 -0.013 0.000 0.332 191 W C -0.561 175.975 176.519 0.029 0.000 1.052 191 W CA -1.074 56.294 57.345 0.038 0.000 1.223 191 W CB 0.941 30.436 29.460 0.058 0.000 1.383 191 W HN -0.430 nan 8.180 nan 0.000 0.524 192 V N 5.233 125.281 119.914 0.223 0.000 2.357 192 V HA 0.432 4.547 4.120 -0.009 0.000 0.284 192 V C 0.029 176.186 176.094 0.105 0.000 1.018 192 V CA -0.765 61.616 62.300 0.135 0.000 0.841 192 V CB 0.677 32.550 31.823 0.082 0.000 0.991 192 V HN 0.355 nan 8.190 nan 0.000 0.437 193 L N 3.369 124.657 121.223 0.108 0.000 2.322 193 L HA 0.586 4.920 4.340 -0.009 0.000 0.269 193 L C 1.178 178.074 176.870 0.044 0.000 1.012 193 L CA -0.807 54.075 54.840 0.070 0.000 0.815 193 L CB 1.508 43.623 42.059 0.094 0.000 1.295 193 L HN 0.430 nan 8.230 nan 0.000 0.438 194 N N 0.154 118.869 118.700 0.025 0.000 2.188 194 N HA -0.079 4.656 4.740 -0.009 0.000 0.184 194 N C 0.395 175.917 175.510 0.019 0.000 1.018 194 N CA 0.962 54.023 53.050 0.017 0.000 0.858 194 N CB 0.185 38.676 38.487 0.007 0.000 0.989 194 N HN 0.683 nan 8.380 nan 0.000 0.426 195 S N -1.489 114.225 115.700 0.024 0.000 2.587 195 S HA 0.201 4.666 4.470 -0.009 0.000 0.269 195 S C 0.459 175.076 174.600 0.029 0.000 1.154 195 S CA -0.755 57.459 58.200 0.024 0.000 0.824 195 S CB 0.469 63.679 63.200 0.017 0.000 1.118 195 S HN -0.078 nan 8.310 nan 0.000 0.462 196 L N 2.564 123.805 121.223 0.031 0.000 2.151 196 L HA 0.014 4.348 4.340 -0.009 0.000 0.215 196 L C 2.615 179.491 176.870 0.010 0.000 1.084 196 L CA 3.041 57.896 54.840 0.024 0.000 0.764 196 L CB -1.333 40.746 42.059 0.034 0.000 0.891 196 L HN 0.999 nan 8.230 nan 0.000 0.435 197 A N -1.237 121.591 122.820 0.014 0.000 2.076 197 A HA -0.204 4.111 4.320 -0.009 0.000 0.220 197 A C 1.830 179.412 177.584 -0.003 0.000 1.160 197 A CA 1.876 53.916 52.037 0.005 0.000 0.653 197 A CB -0.650 18.356 19.000 0.010 0.000 0.801 197 A HN 0.640 nan 8.150 nan 0.000 0.455 198 D N -0.981 119.420 120.400 0.002 0.000 2.350 198 D HA 0.042 4.677 4.640 -0.009 0.000 0.213 198 D C 1.584 177.881 176.300 -0.005 0.000 1.031 198 D CA 0.147 54.144 54.000 -0.004 0.000 0.861 198 D CB 0.187 40.986 40.800 -0.002 0.000 0.926 198 D HN 0.403 nan 8.370 nan 0.000 0.520 199 L N 1.872 123.093 121.223 -0.005 0.000 2.056 199 L HA -0.029 4.306 4.340 -0.009 0.000 0.207 199 L C -0.958 175.878 176.870 -0.056 0.000 1.078 199 L CA 1.877 56.711 54.840 -0.011 0.000 0.749 199 L CB -1.140 40.884 42.059 -0.058 0.000 0.901 199 L HN -0.095 nan 8.230 nan 0.000 0.433 200 P HA -0.163 nan 4.420 nan 0.000 0.217 200 P C 1.390 178.674 177.300 -0.027 0.000 1.150 200 P CA 1.227 64.287 63.100 -0.067 0.000 0.832 200 P CB -0.083 31.590 31.700 -0.044 0.000 0.787 201 Q N -0.502 119.282 119.800 -0.027 0.000 2.083 201 Q HA -0.004 4.331 4.340 -0.009 0.000 0.198 201 Q C 2.276 178.249 176.000 -0.045 0.000 0.969 201 Q CA 1.674 57.460 55.803 -0.028 0.000 0.838 201 Q CB -1.133 27.585 28.738 -0.033 0.000 0.900 201 Q HN 0.169 nan 8.270 nan 0.000 0.436 202 A N 0.519 123.300 122.820 -0.064 0.000 1.972 202 A HA -0.131 4.184 4.320 -0.009 0.000 0.219 202 A C 2.101 179.642 177.584 -0.071 0.000 1.169 202 A CA 1.005 52.946 52.037 -0.161 0.000 0.635 202 A CB -0.527 18.354 19.000 -0.199 0.000 0.810 202 A HN 0.327 nan 8.150 nan 0.000 0.446 203 I N -1.172 119.449 120.570 0.085 0.000 2.333 203 I HA -0.186 3.979 4.170 -0.009 0.000 0.246 203 I C 2.405 178.607 176.117 0.140 0.000 1.106 203 I CA 1.258 62.671 61.300 0.188 0.000 1.411 203 I CB -0.261 37.731 38.000 -0.013 0.000 1.082 203 I HN 0.237 nan 8.210 nan 0.000 0.420 204 K N 1.444 121.885 120.400 0.069 0.000 2.057 204 K HA -0.154 4.161 4.320 -0.009 0.000 0.207 204 K C 0.994 177.622 176.600 0.047 0.000 1.049 204 K CA 1.130 57.454 56.287 0.062 0.000 0.931 204 K CB -0.157 32.364 32.500 0.035 0.000 0.714 204 K HN 0.379 nan 8.250 nan 0.000 0.440 205 K N 0.000 120.406 120.400 0.009 0.000 2.780 205 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 205 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 205 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543