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 3n2n_1_B DATA FIRST_RESID 36 DATA SEQUENCE SMAcYGGFDL YFILDKSGSV LHHWNEIYYF VEQLAHKFIS PQLRMSFIVF DATA SEQUENCE STRGTTLMKL TEDREQIRQG LEELQKVLPG GDTYMHEGFE RASEQIYYEN DATA SEQUENCE RQGYRTASVI IALTDGELHE DLFFYSEREA NRSRDLGAIV YAVGVKDFNE DATA SEQUENCE TQLARIADSK DHVFPVNDGF QALQGIIHSI LKKSc 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.548 174.600 -0.087 0.000 1.055 36 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 36 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 37 M N 1.111 120.660 119.600 -0.085 0.000 2.618 37 M HA 0.255 4.733 4.480 -0.003 0.000 0.240 37 M C 1.006 177.215 176.300 -0.152 0.000 1.123 37 M CA 0.515 55.752 55.300 -0.105 0.000 1.060 37 M CB -0.443 32.116 32.600 -0.069 0.000 1.535 37 M HN 0.799 nan 8.290 nan 0.000 0.507 38 A N 1.190 123.912 122.820 -0.163 0.000 2.520 38 A HA 0.178 4.496 4.320 -0.003 0.000 0.245 38 A C 0.650 178.040 177.584 -0.322 0.000 1.072 38 A CA -0.688 51.240 52.037 -0.182 0.000 0.761 38 A CB -0.379 18.540 19.000 -0.135 0.000 1.004 38 A HN 0.673 nan 8.150 nan 0.000 0.499 39 c N 1.798 120.246 118.600 -0.253 0.000 2.745 39 c HA 0.491 5.059 4.570 -0.003 0.000 0.387 39 c C -0.034 173.867 174.090 -0.316 0.000 1.312 39 c CA -1.079 55.072 56.329 -0.296 0.000 2.204 39 c CB -1.089 41.344 42.510 -0.127 0.000 2.686 39 c HN 0.630 nan 8.230 nan 0.000 0.705 40 Y N 0.998 121.276 120.300 -0.038 0.000 2.327 40 Y HA 0.466 5.014 4.550 -0.003 0.000 0.336 40 Y C 1.397 177.302 175.900 0.009 0.000 1.035 40 Y CA 0.603 58.689 58.100 -0.023 0.000 1.165 40 Y CB 0.975 39.390 38.460 -0.074 0.000 1.181 40 Y HN 0.941 nan 8.280 nan 0.000 0.494 41 G N 1.863 110.786 108.800 0.204 0.000 2.511 41 G HA2 0.276 4.234 3.960 -0.003 0.000 0.217 41 G HA3 0.276 4.234 3.960 -0.003 0.000 0.217 41 G C 0.518 175.464 174.900 0.077 0.000 1.133 41 G CA 0.632 45.831 45.100 0.165 0.000 0.792 41 G HN 0.881 nan 8.290 nan 0.000 0.539 42 G N -1.339 107.530 108.800 0.115 0.000 2.660 42 G HA2 0.480 4.438 3.960 -0.003 0.000 0.294 42 G HA3 0.480 4.438 3.960 -0.003 0.000 0.294 42 G C -2.021 172.956 174.900 0.128 0.000 1.369 42 G CA -0.700 44.433 45.100 0.054 0.000 0.912 42 G HN 0.039 nan 8.290 nan 0.000 0.479 43 F N 1.926 121.808 119.950 -0.113 0.000 2.659 43 F HA 0.489 5.015 4.527 -0.003 0.000 0.342 43 F C -1.543 174.144 175.800 -0.188 0.000 1.168 43 F CA -2.091 55.805 58.000 -0.173 0.000 1.003 43 F CB 1.895 40.790 39.000 -0.175 0.000 1.267 43 F HN 0.227 nan 8.300 nan 0.000 0.463 44 D N 6.264 126.694 120.400 0.051 0.000 2.381 44 D HA 0.315 4.953 4.640 -0.003 0.000 0.235 44 D C -1.036 175.029 176.300 -0.392 0.000 1.068 44 D CA -0.146 53.694 54.000 -0.268 0.000 0.832 44 D CB 2.412 43.123 40.800 -0.148 0.000 1.101 44 D HN 0.412 nan 8.370 nan 0.000 0.515 45 L N 3.708 124.540 121.223 -0.651 0.000 2.280 45 L HA 0.361 4.699 4.340 -0.003 0.000 0.287 45 L C -1.602 174.894 176.870 -0.623 0.000 1.023 45 L CA -0.634 53.858 54.840 -0.580 0.000 0.819 45 L CB 0.480 42.122 42.059 -0.695 0.000 1.212 45 L HN 0.209 nan 8.230 nan 0.000 0.420 46 Y N 5.290 125.437 120.300 -0.255 0.000 2.369 46 Y HA 0.428 4.976 4.550 -0.003 0.000 0.337 46 Y C -0.518 175.277 175.900 -0.175 0.000 0.961 46 Y CA -0.407 57.608 58.100 -0.142 0.000 1.186 46 Y CB 0.712 39.123 38.460 -0.081 0.000 1.139 46 Y HN 0.401 nan 8.280 nan 0.000 0.494 47 F N 4.410 124.492 119.950 0.220 0.000 2.424 47 F HA 0.385 4.911 4.527 -0.002 0.000 0.356 47 F C 0.191 176.106 175.800 0.192 0.000 1.110 47 F CA -0.391 57.741 58.000 0.219 0.000 1.161 47 F CB 0.492 39.669 39.000 0.294 0.000 1.115 47 F HN 0.274 nan 8.300 nan 0.000 0.507 48 I N 5.887 126.622 120.570 0.275 0.000 2.354 48 I HA 0.292 4.460 4.170 -0.003 0.000 0.286 48 I C -0.862 175.464 176.117 0.349 0.000 1.007 48 I CA -0.401 61.036 61.300 0.228 0.000 1.167 48 I CB 0.947 38.901 38.000 -0.076 0.000 1.320 48 I HN 0.387 nan 8.210 nan 0.000 0.458 49 L N 5.381 126.818 121.223 0.356 0.000 2.319 49 L HA 0.391 4.729 4.340 -0.003 0.000 0.281 49 L C -0.089 176.718 176.870 -0.105 0.000 1.005 49 L CA -0.719 54.256 54.840 0.225 0.000 0.828 49 L CB 1.586 43.807 42.059 0.271 0.000 1.227 49 L HN 0.485 nan 8.230 nan 0.000 0.415 50 D N 3.976 124.191 120.400 -0.309 0.000 2.382 50 D HA 0.009 4.647 4.640 -0.003 0.000 0.259 50 D C 0.413 176.536 176.300 -0.295 0.000 1.224 50 D CA 0.137 53.620 54.000 -0.862 0.000 0.894 50 D CB 0.967 41.575 40.800 -0.320 0.000 1.127 50 D HN 0.606 nan 8.370 nan 0.000 0.487 51 K N 0.974 121.083 120.400 -0.484 0.000 2.618 51 K HA 0.182 4.500 4.320 -0.003 0.000 0.207 51 K C 0.376 176.787 176.600 -0.316 0.000 1.058 51 K CA -0.748 55.285 56.287 -0.424 0.000 1.086 51 K CB 0.219 32.321 32.500 -0.663 0.000 0.827 51 K HN 0.193 nan 8.250 nan 0.000 0.481 52 S N -0.628 114.930 115.700 -0.238 0.000 2.608 52 S HA 0.222 4.691 4.470 -0.003 0.000 0.261 52 S C 1.505 176.057 174.600 -0.079 0.000 1.314 52 S CA -0.211 57.918 58.200 -0.118 0.000 0.992 52 S CB 1.033 64.207 63.200 -0.043 0.000 0.935 52 S HN 0.307 nan 8.310 nan 0.000 0.564 53 G N 0.916 109.691 108.800 -0.042 0.000 2.469 53 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.220 53 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.220 53 G C 1.632 176.532 174.900 0.000 0.000 1.136 53 G CA 1.116 46.198 45.100 -0.029 0.000 0.759 53 G HN 1.116 nan 8.290 nan 0.000 0.562 54 S N 0.330 116.046 115.700 0.027 0.000 2.447 54 S HA -0.068 4.401 4.470 -0.003 0.000 0.233 54 S C 1.980 176.640 174.600 0.099 0.000 1.006 54 S CA 1.376 59.615 58.200 0.066 0.000 0.957 54 S CB -0.310 62.924 63.200 0.057 0.000 0.773 54 S HN 0.799 nan 8.310 nan 0.000 0.507 55 V N -1.102 118.859 119.914 0.078 0.000 3.421 55 V HA 0.418 4.536 4.120 -0.003 0.000 0.316 55 V C 1.610 177.805 176.094 0.168 0.000 1.347 55 V CA -0.063 62.332 62.300 0.158 0.000 1.183 55 V CB -0.557 31.349 31.823 0.138 0.000 1.092 55 V HN 0.311 nan 8.190 nan 0.000 0.433 56 L N 1.245 122.485 121.223 0.029 0.000 2.021 56 L HA -0.171 4.168 4.340 -0.003 0.000 0.215 56 L C 2.393 179.148 176.870 -0.190 0.000 1.074 56 L CA 2.210 56.958 54.840 -0.153 0.000 0.760 56 L CB -0.942 40.908 42.059 -0.350 0.000 0.889 56 L HN 0.538 nan 8.230 nan 0.000 0.433 57 H N -2.261 116.867 119.070 0.097 0.000 2.526 57 H HA 0.139 4.693 4.556 -0.003 0.000 0.274 57 H C 0.632 175.808 175.328 -0.254 0.000 0.999 57 H CA 0.553 56.565 56.048 -0.061 0.000 1.157 57 H CB -0.018 29.676 29.762 -0.114 0.000 1.407 57 H HN 0.603 nan 8.280 nan 0.000 0.568 58 H N -2.146 117.021 119.070 0.163 0.000 3.233 58 H HA -0.007 4.547 4.556 -0.003 0.000 0.263 58 H C 1.772 177.173 175.328 0.121 0.000 1.168 58 H CA -0.417 55.706 56.048 0.125 0.000 1.159 58 H CB 0.373 30.201 29.762 0.109 0.000 1.593 58 H HN 0.332 nan 8.280 nan 0.000 0.580 59 W N 1.884 123.221 121.300 0.062 0.000 2.363 59 W HA -0.176 4.482 4.660 -0.003 0.000 0.296 59 W C 0.566 177.121 176.519 0.059 0.000 1.212 59 W CA 1.253 58.614 57.345 0.025 0.000 1.260 59 W CB 0.084 29.524 29.460 -0.033 0.000 1.131 59 W HN 0.199 nan 8.180 nan 0.000 0.530 60 N N 0.940 119.657 118.700 0.029 0.000 2.166 60 N HA -0.247 4.491 4.740 -0.003 0.000 0.186 60 N C 1.681 177.165 175.510 -0.043 0.000 1.019 60 N CA 2.309 55.343 53.050 -0.026 0.000 0.856 60 N CB -0.775 37.721 38.487 0.014 0.000 0.993 60 N HN 0.569 nan 8.380 nan 0.000 0.426 61 E N 0.396 120.578 120.200 -0.030 0.000 2.158 61 E HA -0.029 4.320 4.350 -0.003 0.000 0.191 61 E C 1.832 178.404 176.600 -0.046 0.000 0.982 61 E CA 0.495 56.898 56.400 0.007 0.000 0.823 61 E CB -0.307 29.424 29.700 0.052 0.000 0.766 61 E HN 0.280 nan 8.360 nan 0.000 0.468 62 I N 0.621 121.080 120.570 -0.185 0.000 2.179 62 I HA -0.258 3.911 4.170 -0.003 0.000 0.242 62 I C 2.574 178.400 176.117 -0.485 0.000 1.088 62 I CA 1.543 62.634 61.300 -0.349 0.000 1.357 62 I CB -0.402 37.329 38.000 -0.448 0.000 1.051 62 I HN 0.158 nan 8.210 nan 0.000 0.409 63 Y N 0.463 120.264 120.300 -0.832 0.000 2.145 63 Y HA -0.381 4.167 4.550 -0.003 0.000 0.286 63 Y C 2.594 178.281 175.900 -0.355 0.000 1.145 63 Y CA 1.799 59.475 58.100 -0.707 0.000 1.148 63 Y CB -0.585 37.465 38.460 -0.683 0.000 0.981 63 Y HN 0.144 nan 8.280 nan 0.000 0.507 64 Y N -0.469 119.553 120.300 -0.462 0.000 2.224 64 Y HA -0.320 4.228 4.550 -0.003 0.000 0.289 64 Y C 2.278 177.907 175.900 -0.451 0.000 1.146 64 Y CA 1.715 59.535 58.100 -0.466 0.000 1.182 64 Y CB -0.653 37.659 38.460 -0.248 0.000 0.983 64 Y HN 0.300 nan 8.280 nan 0.000 0.524 65 F N -0.220 119.470 119.950 -0.433 0.000 2.095 65 F HA -0.284 4.241 4.527 -0.003 0.000 0.298 65 F C 2.059 177.659 175.800 -0.333 0.000 1.104 65 F CA 2.016 59.819 58.000 -0.329 0.000 1.232 65 F CB -0.812 38.108 39.000 -0.133 0.000 0.987 65 F HN -0.112 nan 8.300 nan 0.000 0.475 66 V N 0.371 120.124 119.914 -0.268 0.000 2.307 66 V HA -0.277 3.841 4.120 -0.003 0.000 0.245 66 V C 2.406 178.064 176.094 -0.727 0.000 1.045 66 V CA 2.202 64.109 62.300 -0.655 0.000 1.024 66 V CB -0.789 30.462 31.823 -0.953 0.000 0.651 66 V HN 0.419 nan 8.190 nan 0.000 0.449 67 E N -0.289 119.349 120.200 -0.936 0.000 2.085 67 E HA -0.275 4.073 4.350 -0.003 0.000 0.194 67 E C 2.309 178.403 176.600 -0.842 0.000 0.994 67 E CA 1.388 57.194 56.400 -0.990 0.000 0.801 67 E CB -0.005 28.957 29.700 -1.229 0.000 0.743 67 E HN 0.518 nan 8.360 nan 0.000 0.453 68 Q N 0.129 119.480 119.800 -0.748 0.000 2.172 68 Q HA -0.068 4.270 4.340 -0.003 0.000 0.200 68 Q C 2.405 178.317 176.000 -0.148 0.000 0.964 68 Q CA 0.690 56.196 55.803 -0.495 0.000 0.855 68 Q CB -0.137 28.152 28.738 -0.749 0.000 0.918 68 Q HN 0.410 nan 8.270 nan 0.000 0.444 69 L N -0.080 121.089 121.223 -0.089 0.000 2.056 69 L HA -0.131 4.207 4.340 -0.003 0.000 0.207 69 L C 2.377 179.316 176.870 0.116 0.000 1.078 69 L CA 1.004 55.867 54.840 0.038 0.000 0.749 69 L CB -0.582 41.530 42.059 0.088 0.000 0.901 69 L HN 0.112 nan 8.230 nan 0.000 0.433 70 A N -0.550 122.263 122.820 -0.012 0.000 1.877 70 A HA -0.244 4.074 4.320 -0.003 0.000 0.216 70 A C 1.991 179.639 177.584 0.107 0.000 1.186 70 A CA 1.592 53.667 52.037 0.062 0.000 0.620 70 A CB -0.984 18.019 19.000 0.006 0.000 0.822 70 A HN 0.499 nan 8.150 nan 0.000 0.443 71 H N -0.918 118.106 119.070 -0.076 0.000 2.491 71 H HA -0.006 4.548 4.556 -0.003 0.000 0.290 71 H C 1.953 177.192 175.328 -0.149 0.000 1.050 71 H CA 1.095 57.085 56.048 -0.097 0.000 1.309 71 H CB 0.121 29.812 29.762 -0.117 0.000 1.392 71 H HN 0.445 nan 8.280 nan 0.000 0.554 72 K N 0.385 120.710 120.400 -0.125 0.000 2.167 72 K HA 0.001 4.319 4.320 -0.003 0.000 0.203 72 K C -0.391 175.835 176.600 -0.622 0.000 1.052 72 K CA 0.610 56.628 56.287 -0.449 0.000 0.956 72 K CB 0.424 32.495 32.500 -0.715 0.000 0.735 72 K HN 0.093 nan 8.250 nan 0.000 0.451 73 F N 1.062 121.012 119.950 -0.001 0.000 2.363 73 F HA 0.245 4.770 4.527 -0.002 0.000 0.366 73 F C 0.823 176.620 175.800 -0.005 0.000 1.083 73 F CA -0.872 57.124 58.000 -0.006 0.000 1.176 73 F CB 0.548 39.533 39.000 -0.026 0.000 1.432 73 F HN -0.087 nan 8.300 nan 0.000 0.482 74 I N -1.760 118.876 120.570 0.111 0.000 3.883 74 I HA 0.214 4.382 4.170 -0.003 0.000 0.326 74 I C 0.924 177.073 176.117 0.053 0.000 1.283 74 I CA -0.040 61.301 61.300 0.068 0.000 1.161 74 I CB 0.094 38.111 38.000 0.028 0.000 1.012 74 I HN 0.347 nan 8.210 nan 0.000 0.421 75 S N 2.545 118.289 115.700 0.074 0.000 2.537 75 S HA 0.213 4.681 4.470 -0.003 0.000 0.286 75 S C -1.239 173.370 174.600 0.015 0.000 1.299 75 S CA -0.829 57.400 58.200 0.048 0.000 1.067 75 S CB 0.651 63.892 63.200 0.070 0.000 0.864 75 S HN 0.102 nan 8.310 nan 0.000 0.494 76 P HA -0.078 nan 4.420 nan 0.000 0.223 76 P C 1.014 178.295 177.300 -0.031 0.000 1.144 76 P CA 0.977 64.065 63.100 -0.021 0.000 0.783 76 P CB 0.067 31.756 31.700 -0.017 0.000 0.771 77 Q N -1.222 118.574 119.800 -0.008 0.000 2.226 77 Q HA -0.084 4.255 4.340 -0.003 0.000 0.204 77 Q C 0.582 176.579 176.000 -0.006 0.000 0.975 77 Q CA 0.507 56.315 55.803 0.008 0.000 0.866 77 Q CB -0.276 28.489 28.738 0.045 0.000 0.915 77 Q HN 0.222 nan 8.270 nan 0.000 0.440 78 L N 1.289 122.471 121.223 -0.069 0.000 2.257 78 L HA 0.253 4.591 4.340 -0.003 0.000 0.290 78 L C -0.782 175.937 176.870 -0.251 0.000 1.044 78 L CA -0.045 54.642 54.840 -0.254 0.000 0.810 78 L CB 0.873 42.729 42.059 -0.339 0.000 1.193 78 L HN -0.138 nan 8.230 nan 0.000 0.425 79 R N 6.557 126.874 120.500 -0.306 0.000 2.474 79 R HA 0.741 5.079 4.340 -0.003 0.000 0.295 79 R C -0.616 175.449 176.300 -0.392 0.000 0.980 79 R CA -0.648 55.282 56.100 -0.283 0.000 0.934 79 R CB 1.722 31.883 30.300 -0.231 0.000 1.101 79 R HN 0.797 nan 8.270 nan 0.000 0.469 80 M N -1.061 118.330 119.600 -0.349 0.000 2.550 80 M HA 0.532 5.010 4.480 -0.003 0.000 0.292 80 M C -1.038 175.008 176.300 -0.423 0.000 1.221 80 M CA -0.765 54.310 55.300 -0.375 0.000 0.873 80 M CB 2.490 34.992 32.600 -0.164 0.000 1.727 80 M HN 0.406 nan 8.290 nan 0.000 0.459 81 S N 1.220 116.711 115.700 -0.349 0.000 2.513 81 S HA 0.834 5.303 4.470 -0.003 0.000 0.299 81 S C -1.766 172.866 174.600 0.054 0.000 1.087 81 S CA -0.542 57.530 58.200 -0.214 0.000 1.012 81 S CB 1.095 64.278 63.200 -0.028 0.000 1.044 81 S HN 0.530 nan 8.310 nan 0.000 0.485 82 F N 3.920 123.974 119.950 0.173 0.000 2.388 82 F HA 0.579 5.104 4.527 -0.003 0.000 0.358 82 F C 0.065 175.974 175.800 0.182 0.000 1.122 82 F CA -1.303 56.817 58.000 0.200 0.000 1.056 82 F CB 0.798 39.879 39.000 0.136 0.000 1.155 82 F HN 0.378 nan 8.300 nan 0.000 0.461 83 I N 4.298 125.108 120.570 0.399 0.000 2.433 83 I HA 0.562 4.730 4.170 -0.003 0.000 0.292 83 I C -0.569 175.721 176.117 0.288 0.000 1.001 83 I CA -1.152 60.318 61.300 0.283 0.000 1.119 83 I CB 1.955 40.087 38.000 0.220 0.000 1.289 83 I HN 0.365 nan 8.210 nan 0.000 0.438 84 V N 3.684 123.736 119.914 0.230 0.000 2.815 84 V HA 0.761 4.879 4.120 -0.003 0.000 0.314 84 V C -0.876 175.345 176.094 0.211 0.000 1.064 84 V CA -0.715 61.690 62.300 0.174 0.000 0.952 84 V CB 1.666 33.530 31.823 0.068 0.000 1.020 84 V HN 0.645 nan 8.190 nan 0.000 0.439 85 F N 1.942 121.923 119.950 0.051 0.000 2.608 85 F HA 0.938 5.463 4.527 -0.002 0.000 0.309 85 F C 0.051 175.859 175.800 0.014 0.000 1.103 85 F CA 0.241 58.256 58.000 0.026 0.000 0.954 85 F CB 1.469 40.495 39.000 0.043 0.000 1.267 85 F HN 0.824 nan 8.300 nan 0.000 0.444 86 S N 0.616 116.386 115.700 0.117 0.000 4.274 86 S HA 0.193 4.661 4.470 -0.003 0.000 0.171 86 S C 0.962 175.668 174.600 0.176 0.000 1.154 86 S CA 0.460 58.712 58.200 0.087 0.000 1.145 86 S CB 0.203 63.365 63.200 -0.063 0.000 1.986 86 S HN 0.602 nan 8.310 nan 0.000 0.795 87 T N 2.506 117.080 114.554 0.033 0.000 2.788 87 T HA 0.158 4.506 4.350 -0.003 0.000 0.268 87 T C 0.718 175.278 174.700 -0.233 0.000 1.044 87 T CA 1.249 63.285 62.100 -0.107 0.000 1.139 87 T CB -0.316 68.483 68.868 -0.115 0.000 0.867 87 T HN 0.360 nan 8.240 nan 0.000 0.454 88 R N -0.538 119.912 120.500 -0.084 0.000 2.867 88 R HA 0.593 4.932 4.340 -0.003 0.000 0.268 88 R C -0.331 176.000 176.300 0.051 0.000 1.014 88 R CA -0.862 55.201 56.100 -0.061 0.000 0.946 88 R CB 1.766 32.022 30.300 -0.074 0.000 1.208 88 R HN 0.207 nan 8.270 nan 0.000 0.477 89 G N 0.376 109.202 108.800 0.043 0.000 2.343 89 G HA2 0.510 4.469 3.960 -0.003 0.000 0.319 89 G HA3 0.510 4.469 3.960 -0.003 0.000 0.319 89 G C -0.841 174.098 174.900 0.065 0.000 1.126 89 G CA -0.136 45.024 45.100 0.100 0.000 0.889 89 G HN 0.369 nan 8.290 nan 0.000 0.457 90 T N 0.666 115.274 114.554 0.089 0.000 2.912 90 T HA 0.404 4.752 4.350 -0.003 0.000 0.299 90 T C -0.139 174.619 174.700 0.097 0.000 1.052 90 T CA -0.479 61.662 62.100 0.068 0.000 0.996 90 T CB 1.792 70.687 68.868 0.045 0.000 1.070 90 T HN 0.359 nan 8.240 nan 0.000 0.465 91 T N 3.253 117.859 114.554 0.086 0.000 2.738 91 T HA 0.189 4.538 4.350 -0.003 0.000 0.294 91 T C 1.463 176.229 174.700 0.109 0.000 0.914 91 T CA -0.320 61.846 62.100 0.109 0.000 1.052 91 T CB 0.233 69.155 68.868 0.089 0.000 0.897 91 T HN 0.493 nan 8.240 nan 0.000 0.522 92 L N 3.586 124.901 121.223 0.153 0.000 2.131 92 L HA 0.365 4.703 4.340 -0.003 0.000 0.206 92 L C 0.790 177.755 176.870 0.159 0.000 1.087 92 L CA 1.058 55.992 54.840 0.157 0.000 0.767 92 L CB 0.142 42.324 42.059 0.204 0.000 0.917 92 L HN 0.549 nan 8.230 nan 0.000 0.441 93 M N 0.716 120.417 119.600 0.168 0.000 2.183 93 M HA 0.294 4.772 4.480 -0.003 0.000 0.277 93 M C -1.196 175.102 176.300 -0.002 0.000 0.995 93 M CA -0.659 54.679 55.300 0.063 0.000 0.969 93 M CB 1.399 34.010 32.600 0.017 0.000 1.659 93 M HN -0.139 nan 8.290 nan 0.000 0.462 94 K N 2.562 122.958 120.400 -0.007 0.000 2.319 94 K HA 0.184 4.502 4.320 -0.003 0.000 0.265 94 K C -0.331 176.228 176.600 -0.068 0.000 1.000 94 K CA -0.576 55.707 56.287 -0.007 0.000 0.943 94 K CB 0.689 33.186 32.500 -0.006 0.000 0.950 94 K HN 0.675 nan 8.250 nan 0.000 0.485 95 L N 1.758 122.952 121.223 -0.049 0.000 2.667 95 L HA -0.079 4.260 4.340 -0.003 0.000 0.278 95 L C 0.097 176.893 176.870 -0.123 0.000 1.217 95 L CA 1.581 56.340 54.840 -0.136 0.000 0.935 95 L CB -0.078 41.925 42.059 -0.093 0.000 1.193 95 L HN 0.659 nan 8.230 nan 0.000 0.493 96 T N 3.130 117.578 114.554 -0.176 0.000 2.932 96 T HA 0.312 4.661 4.350 -0.003 0.000 0.318 96 T C 0.383 174.998 174.700 -0.143 0.000 1.265 96 T CA 0.021 62.041 62.100 -0.133 0.000 1.036 96 T CB 1.092 69.894 68.868 -0.112 0.000 1.209 96 T HN 0.813 nan 8.240 nan 0.000 0.484 97 E N 1.772 121.910 120.200 -0.103 0.000 2.442 97 E HA 0.110 4.458 4.350 -0.003 0.000 0.195 97 E C 0.005 176.568 176.600 -0.061 0.000 1.030 97 E CA -0.136 56.211 56.400 -0.088 0.000 0.869 97 E CB 0.188 29.844 29.700 -0.073 0.000 0.857 97 E HN 0.511 nan 8.360 nan 0.000 0.505 98 D N 0.664 121.030 120.400 -0.055 0.000 2.346 98 D HA 0.062 4.700 4.640 -0.003 0.000 0.260 98 D C 0.607 176.893 176.300 -0.022 0.000 1.252 98 D CA -0.197 53.784 54.000 -0.033 0.000 0.895 98 D CB 0.840 41.624 40.800 -0.026 0.000 1.097 98 D HN -0.097 nan 8.370 nan 0.000 0.489 99 R N 2.089 122.585 120.500 -0.006 0.000 2.189 99 R HA -0.012 4.327 4.340 -0.003 0.000 0.218 99 R C 1.504 177.822 176.300 0.030 0.000 1.074 99 R CA 0.693 56.802 56.100 0.016 0.000 0.991 99 R CB 0.062 30.373 30.300 0.019 0.000 0.883 99 R HN 0.499 nan 8.270 nan 0.000 0.457 100 E N 0.138 120.349 120.200 0.019 0.000 2.072 100 E HA -0.135 4.213 4.350 -0.003 0.000 0.190 100 E C 1.719 178.340 176.600 0.035 0.000 0.982 100 E CA 0.869 57.285 56.400 0.027 0.000 0.803 100 E CB 0.121 29.831 29.700 0.017 0.000 0.755 100 E HN 0.296 nan 8.360 nan 0.000 0.453 101 Q N 0.275 120.087 119.800 0.020 0.000 2.119 101 Q HA -0.043 4.295 4.340 -0.003 0.000 0.201 101 Q C 2.439 178.464 176.000 0.041 0.000 0.972 101 Q CA 0.692 56.507 55.803 0.019 0.000 0.847 101 Q CB -0.253 28.478 28.738 -0.012 0.000 0.903 101 Q HN 0.368 nan 8.270 nan 0.000 0.433 102 I N 0.413 121.002 120.570 0.031 0.000 2.226 102 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 102 I C 2.723 178.965 176.117 0.208 0.000 1.100 102 I CA 1.024 62.377 61.300 0.088 0.000 1.374 102 I CB -0.273 37.756 38.000 0.049 0.000 1.057 102 I HN 0.164 nan 8.210 nan 0.000 0.413 103 R N 0.989 121.578 120.500 0.147 0.000 2.083 103 R HA -0.246 4.092 4.340 -0.003 0.000 0.237 103 R C 2.266 178.658 176.300 0.153 0.000 1.137 103 R CA 1.916 58.109 56.100 0.155 0.000 0.951 103 R CB -0.218 30.144 30.300 0.103 0.000 0.851 103 R HN 0.423 nan 8.270 nan 0.000 0.434 104 Q N -0.868 119.006 119.800 0.123 0.000 2.084 104 Q HA -0.085 4.254 4.340 -0.003 0.000 0.202 104 Q C 2.117 178.208 176.000 0.152 0.000 0.978 104 Q CA 1.414 57.283 55.803 0.110 0.000 0.844 104 Q CB -0.186 28.599 28.738 0.078 0.000 0.898 104 Q HN 0.589 nan 8.270 nan 0.000 0.426 105 G N 0.873 109.807 108.800 0.224 0.000 2.418 105 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 105 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 105 G C 1.384 176.473 174.900 0.315 0.000 1.158 105 G CA 0.536 45.853 45.100 0.362 0.000 0.771 105 G HN 0.173 nan 8.290 nan 0.000 0.545 106 L N -0.034 121.363 121.223 0.289 0.000 2.056 106 L HA -0.032 4.306 4.340 -0.003 0.000 0.207 106 L C 2.888 179.867 176.870 0.182 0.000 1.078 106 L CA 1.155 56.093 54.840 0.162 0.000 0.749 106 L CB -0.406 41.741 42.059 0.146 0.000 0.901 106 L HN 0.278 nan 8.230 nan 0.000 0.433 107 E N -0.256 120.027 120.200 0.138 0.000 2.085 107 E HA -0.247 4.102 4.350 -0.003 0.000 0.194 107 E C 2.171 178.788 176.600 0.028 0.000 0.994 107 E CA 1.075 57.516 56.400 0.067 0.000 0.801 107 E CB -0.017 29.723 29.700 0.067 0.000 0.743 107 E HN 0.379 nan 8.360 nan 0.000 0.453 108 E N 0.544 120.782 120.200 0.065 0.000 2.077 108 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 108 E C 2.225 178.855 176.600 0.050 0.000 0.989 108 E CA 0.737 57.169 56.400 0.053 0.000 0.800 108 E CB -0.056 29.697 29.700 0.088 0.000 0.746 108 E HN 0.300 nan 8.360 nan 0.000 0.452 109 L N 0.466 121.740 121.223 0.086 0.000 2.093 109 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 109 L C 2.748 179.699 176.870 0.136 0.000 1.085 109 L CA 1.016 55.966 54.840 0.184 0.000 0.755 109 L CB -0.309 41.835 42.059 0.142 0.000 0.904 109 L HN 0.173 nan 8.230 nan 0.000 0.435 110 Q N 0.310 119.944 119.800 -0.277 0.000 2.226 110 Q HA -0.192 4.146 4.340 -0.003 0.000 0.204 110 Q C 1.607 177.498 176.000 -0.182 0.000 0.975 110 Q CA 1.261 56.672 55.803 -0.655 0.000 0.866 110 Q CB 0.239 28.523 28.738 -0.757 0.000 0.915 110 Q HN 0.417 nan 8.270 nan 0.000 0.440 111 K N -0.366 119.980 120.400 -0.090 0.000 2.404 111 K HA 0.135 4.453 4.320 -0.003 0.000 0.194 111 K C -0.170 176.360 176.600 -0.116 0.000 1.023 111 K CA -0.226 56.013 56.287 -0.080 0.000 1.094 111 K CB 0.895 33.355 32.500 -0.066 0.000 0.841 111 K HN -0.010 nan 8.250 nan 0.000 0.523 112 V N 2.435 122.261 119.914 -0.147 0.000 2.694 112 V HA -0.064 4.054 4.120 -0.003 0.000 0.306 112 V C 0.262 176.045 176.094 -0.519 0.000 1.054 112 V CA 0.423 62.474 62.300 -0.415 0.000 1.161 112 V CB 0.340 31.695 31.823 -0.781 0.000 0.916 112 V HN 0.194 nan 8.190 nan 0.000 0.490 113 L N 7.843 128.815 121.223 -0.419 0.000 2.283 113 L HA 0.396 4.735 4.340 -0.003 0.000 0.281 113 L C -2.167 174.475 176.870 -0.380 0.000 1.033 113 L CA -1.641 52.999 54.840 -0.333 0.000 0.848 113 L CB 1.211 43.148 42.059 -0.205 0.000 1.226 113 L HN 0.488 nan 8.230 nan 0.000 0.429 114 P HA 0.315 nan 4.420 nan 0.000 0.265 114 P C 0.002 177.175 177.300 -0.210 0.000 1.193 114 P CA -0.039 62.859 63.100 -0.338 0.000 0.765 114 P CB 0.932 32.489 31.700 -0.238 0.000 0.823 115 G N 0.152 108.847 108.800 -0.175 0.000 2.361 115 G HA2 0.559 4.517 3.960 -0.003 0.000 0.299 115 G HA3 0.559 4.517 3.960 -0.003 0.000 0.299 115 G C -0.630 174.221 174.900 -0.081 0.000 1.544 115 G CA 0.385 45.421 45.100 -0.107 0.000 0.860 115 G HN 0.804 nan 8.290 nan 0.000 0.610 116 G N -0.018 108.762 108.800 -0.033 0.000 2.610 116 G HA2 0.216 4.174 3.960 -0.003 0.000 0.304 116 G HA3 0.216 4.174 3.960 -0.003 0.000 0.304 116 G C -0.412 174.518 174.900 0.051 0.000 1.309 116 G CA 0.058 45.157 45.100 -0.000 0.000 0.906 116 G HN 0.892 nan 8.290 nan 0.000 0.521 117 D N -0.651 119.816 120.400 0.111 0.000 2.398 117 D HA 0.487 5.125 4.640 -0.003 0.000 0.264 117 D C 0.481 176.930 176.300 0.248 0.000 1.263 117 D CA 0.614 54.747 54.000 0.222 0.000 1.037 117 D CB 0.383 41.435 40.800 0.421 0.000 1.101 117 D HN 0.390 nan 8.370 nan 0.000 0.551 118 T N 0.847 115.571 114.554 0.284 0.000 3.427 118 T HA 0.156 4.504 4.350 -0.003 0.000 0.306 118 T C -0.536 174.348 174.700 0.306 0.000 1.733 118 T CA -0.381 61.898 62.100 0.298 0.000 1.599 118 T CB -0.550 68.385 68.868 0.111 0.000 0.964 118 T HN 0.180 nan 8.240 nan 0.000 0.701 119 Y N 2.268 122.691 120.300 0.205 0.000 2.736 119 Y HA 0.309 4.857 4.550 -0.003 0.000 0.339 119 Y C 1.541 177.322 175.900 -0.199 0.000 1.301 119 Y CA -1.059 57.081 58.100 0.066 0.000 1.676 119 Y CB -0.086 38.383 38.460 0.015 0.000 1.725 119 Y HN 0.509 nan 8.280 nan 0.000 0.466 120 M N 0.808 120.230 119.600 -0.298 0.000 2.213 120 M HA -0.220 4.258 4.480 -0.003 0.000 0.263 120 M C 2.529 178.594 176.300 -0.391 0.000 1.062 120 M CA 1.687 56.399 55.300 -0.980 0.000 1.105 120 M CB -0.160 32.002 32.600 -0.728 0.000 1.385 120 M HN 0.735 nan 8.290 nan 0.000 0.417 121 H N -0.876 118.128 119.070 -0.110 0.000 2.422 121 H HA -0.147 4.407 4.556 -0.003 0.000 0.298 121 H C 1.282 176.648 175.328 0.063 0.000 1.098 121 H CA 1.743 57.796 56.048 0.009 0.000 1.315 121 H CB -0.804 28.985 29.762 0.045 0.000 1.382 121 H HN 0.564 nan 8.280 nan 0.000 0.523 122 E N 0.771 120.653 120.200 -0.529 0.000 2.150 122 E HA -0.063 4.285 4.350 -0.003 0.000 0.193 122 E C 2.588 179.142 176.600 -0.076 0.000 0.985 122 E CA 0.650 56.894 56.400 -0.261 0.000 0.814 122 E CB -0.171 29.378 29.700 -0.251 0.000 0.752 122 E HN 0.686 nan 8.360 nan 0.000 0.466 123 G N 0.812 109.546 108.800 -0.110 0.000 2.446 123 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.217 123 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.217 123 G C 1.292 176.138 174.900 -0.091 0.000 1.168 123 G CA 0.473 45.539 45.100 -0.058 0.000 0.771 123 G HN 0.150 nan 8.290 nan 0.000 0.551 124 F N 1.072 120.957 119.950 -0.108 0.000 2.186 124 F HA 0.042 4.567 4.527 -0.003 0.000 0.299 124 F C 2.785 178.552 175.800 -0.054 0.000 1.090 124 F CA 1.439 59.397 58.000 -0.069 0.000 1.307 124 F CB -0.064 38.897 39.000 -0.066 0.000 1.019 124 F HN 0.188 nan 8.300 nan 0.000 0.489 125 E N -0.089 120.187 120.200 0.126 0.000 2.085 125 E HA -0.217 4.132 4.350 -0.003 0.000 0.194 125 E C 2.326 178.940 176.600 0.024 0.000 0.994 125 E CA 0.898 57.336 56.400 0.063 0.000 0.801 125 E CB -0.117 29.614 29.700 0.052 0.000 0.743 125 E HN 0.244 nan 8.360 nan 0.000 0.453 126 R N 0.298 120.807 120.500 0.015 0.000 2.096 126 R HA -0.077 4.261 4.340 -0.003 0.000 0.235 126 R C 2.154 178.448 176.300 -0.011 0.000 1.127 126 R CA 1.175 57.286 56.100 0.018 0.000 0.968 126 R CB -0.779 29.548 30.300 0.044 0.000 0.861 126 R HN 0.172 nan 8.270 nan 0.000 0.440 127 A N 0.555 123.324 122.820 -0.086 0.000 1.855 127 A HA -0.093 4.225 4.320 -0.003 0.000 0.215 127 A C 2.431 179.846 177.584 -0.282 0.000 1.191 127 A CA 1.666 53.536 52.037 -0.277 0.000 0.613 127 A CB -0.577 18.193 19.000 -0.383 0.000 0.829 127 A HN 0.257 nan 8.150 nan 0.000 0.442 128 S N -0.224 115.406 115.700 -0.118 0.000 2.370 128 S HA -0.201 4.267 4.470 -0.003 0.000 0.226 128 S C 1.852 176.468 174.600 0.027 0.000 1.033 128 S CA 1.707 59.884 58.200 -0.039 0.000 1.011 128 S CB -0.345 62.865 63.200 0.017 0.000 0.852 128 S HN 0.683 nan 8.310 nan 0.000 0.457 129 E N 0.960 121.178 120.200 0.030 0.000 2.058 129 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 129 E C 2.429 179.129 176.600 0.167 0.000 0.997 129 E CA 1.338 57.789 56.400 0.085 0.000 0.801 129 E CB -0.157 29.574 29.700 0.050 0.000 0.746 129 E HN 0.567 nan 8.360 nan 0.000 0.450 130 Q N 0.148 120.018 119.800 0.116 0.000 2.079 130 Q HA -0.139 4.199 4.340 -0.003 0.000 0.200 130 Q C 2.363 178.505 176.000 0.237 0.000 0.974 130 Q CA 1.076 57.001 55.803 0.204 0.000 0.840 130 Q CB -0.125 28.769 28.738 0.260 0.000 0.898 130 Q HN 0.354 nan 8.270 nan 0.000 0.430 131 I N -0.083 120.525 120.570 0.063 0.000 2.208 131 I HA -0.313 3.855 4.170 -0.003 0.000 0.245 131 I C 2.323 178.520 176.117 0.134 0.000 1.097 131 I CA 1.329 62.671 61.300 0.070 0.000 1.363 131 I CB -0.375 37.579 38.000 -0.076 0.000 1.051 131 I HN 0.210 nan 8.210 nan 0.000 0.413 132 Y N 0.897 121.229 120.300 0.053 0.000 2.128 132 Y HA -0.399 4.149 4.550 -0.004 0.000 0.284 132 Y C 2.646 178.600 175.900 0.091 0.000 1.154 132 Y CA 2.029 60.166 58.100 0.062 0.000 1.149 132 Y CB -0.735 37.760 38.460 0.058 0.000 0.976 132 Y HN 0.233 nan 8.280 nan 0.000 0.505 133 Y N 1.184 121.536 120.300 0.087 0.000 2.128 133 Y HA -0.227 4.322 4.550 -0.002 0.000 0.284 133 Y C 2.239 178.123 175.900 -0.026 0.000 1.154 133 Y CA 2.194 60.299 58.100 0.007 0.000 1.149 133 Y CB -0.461 38.057 38.460 0.097 0.000 0.976 133 Y HN 0.139 nan 8.280 nan 0.000 0.505 134 E N 0.499 120.658 120.200 -0.069 0.000 2.110 134 E HA -0.203 4.146 4.350 -0.003 0.000 0.193 134 E C 1.841 178.351 176.600 -0.150 0.000 0.988 134 E CA 1.165 57.489 56.400 -0.127 0.000 0.804 134 E CB -0.576 29.190 29.700 0.110 0.000 0.745 134 E HN 0.557 nan 8.360 nan 0.000 0.458 135 N N 1.073 119.697 118.700 -0.126 0.000 2.137 135 N HA -0.158 4.580 4.740 -0.003 0.000 0.190 135 N C 1.660 177.051 175.510 -0.198 0.000 1.017 135 N CA 0.871 53.843 53.050 -0.130 0.000 0.859 135 N CB -0.318 38.087 38.487 -0.137 0.000 1.002 135 N HN 0.208 nan 8.380 nan 0.000 0.428 136 R N 0.366 120.672 120.500 -0.323 0.000 2.241 136 R HA -0.016 4.322 4.340 -0.003 0.000 0.224 136 R C 1.258 177.421 176.300 -0.229 0.000 1.101 136 R CA 0.644 56.563 56.100 -0.301 0.000 0.995 136 R CB 0.001 30.088 30.300 -0.355 0.000 0.870 136 R HN 0.310 nan 8.270 nan 0.000 0.463 137 Q N -0.588 119.084 119.800 -0.214 0.000 2.378 137 Q HA 0.044 4.382 4.340 -0.003 0.000 0.205 137 Q C 1.356 177.290 176.000 -0.110 0.000 0.954 137 Q CA 1.020 56.767 55.803 -0.093 0.000 0.901 137 Q CB 0.210 28.976 28.738 0.046 0.000 0.981 137 Q HN 0.532 nan 8.270 nan 0.000 0.483 138 G N 0.138 108.873 108.800 -0.109 0.000 2.143 138 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.248 138 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.248 138 G C -0.382 174.398 174.900 -0.199 0.000 0.991 138 G CA 0.102 45.106 45.100 -0.159 0.000 0.689 138 G HN 0.290 nan 8.290 nan 0.000 0.522 139 Y N -0.337 119.943 120.300 -0.032 0.000 2.307 139 Y HA 0.511 5.060 4.550 -0.002 0.000 0.324 139 Y C 1.184 177.098 175.900 0.023 0.000 1.238 139 Y CA -0.572 57.527 58.100 -0.002 0.000 1.280 139 Y CB 0.702 39.166 38.460 0.006 0.000 1.248 139 Y HN 0.196 nan 8.280 nan 0.000 0.508 140 R N 1.778 122.404 120.500 0.210 0.000 2.242 140 R HA 0.277 4.615 4.340 -0.003 0.000 0.334 140 R C -1.248 175.207 176.300 0.258 0.000 1.071 140 R CA 0.150 56.363 56.100 0.188 0.000 0.922 140 R CB -0.090 30.292 30.300 0.136 0.000 1.023 140 R HN 0.706 nan 8.270 nan 0.000 0.458 141 T N 3.148 117.832 114.554 0.216 0.000 2.861 141 T HA 0.418 4.766 4.350 -0.003 0.000 0.287 141 T C -0.645 174.061 174.700 0.010 0.000 1.003 141 T CA -0.609 61.577 62.100 0.144 0.000 0.977 141 T CB 1.798 70.738 68.868 0.120 0.000 0.996 141 T HN 0.653 nan 8.240 nan 0.000 0.448 142 A N 2.692 125.320 122.820 -0.319 0.000 2.457 142 A HA 0.506 4.825 4.320 -0.003 0.000 0.298 142 A C 0.442 178.000 177.584 -0.043 0.000 1.288 142 A CA -0.377 51.337 52.037 -0.538 0.000 0.956 142 A CB -0.253 18.003 19.000 -1.240 0.000 1.135 142 A HN 0.655 nan 8.150 nan 0.000 0.535 143 S N 1.986 117.716 115.700 0.049 0.000 2.404 143 S HA 0.431 4.899 4.470 -0.003 0.000 0.309 143 S C -0.177 174.546 174.600 0.205 0.000 1.076 143 S CA -0.390 57.930 58.200 0.199 0.000 1.095 143 S CB 0.657 63.979 63.200 0.203 0.000 0.972 143 S HN 0.501 nan 8.310 nan 0.000 0.484 144 V N 5.425 125.494 119.914 0.259 0.000 2.448 144 V HA 0.475 4.593 4.120 -0.003 0.000 0.295 144 V C -0.150 176.083 176.094 0.231 0.000 1.025 144 V CA -0.655 61.795 62.300 0.250 0.000 0.859 144 V CB 1.536 33.531 31.823 0.287 0.000 0.988 144 V HN 0.751 nan 8.190 nan 0.000 0.431 145 I N 5.582 126.282 120.570 0.217 0.000 2.359 145 I HA 0.476 4.644 4.170 -0.003 0.000 0.294 145 I C -0.549 175.671 176.117 0.172 0.000 0.987 145 I CA -0.341 61.041 61.300 0.136 0.000 1.225 145 I CB 1.580 39.609 38.000 0.048 0.000 1.366 145 I HN 0.449 nan 8.210 nan 0.000 0.466 146 I N 6.256 126.860 120.570 0.056 0.000 2.382 146 I HA 0.431 4.600 4.170 -0.003 0.000 0.285 146 I C 0.073 176.274 176.117 0.139 0.000 1.007 146 I CA -0.449 60.932 61.300 0.136 0.000 1.142 146 I CB 1.568 39.628 38.000 0.099 0.000 1.289 146 I HN 0.554 nan 8.210 nan 0.000 0.453 147 A N 8.014 130.927 122.820 0.156 0.000 2.252 147 A HA 0.659 4.977 4.320 -0.003 0.000 0.309 147 A C -0.548 177.111 177.584 0.125 0.000 1.285 147 A CA -0.451 51.678 52.037 0.154 0.000 0.900 147 A CB 0.524 19.651 19.000 0.212 0.000 1.157 147 A HN 0.583 nan 8.150 nan 0.000 0.536 148 L N 2.717 124.004 121.223 0.106 0.000 2.272 148 L HA 0.655 4.993 4.340 -0.003 0.000 0.289 148 L C 0.411 177.321 176.870 0.066 0.000 1.032 148 L CA 0.306 55.133 54.840 -0.022 0.000 0.810 148 L CB 0.779 42.758 42.059 -0.132 0.000 1.205 148 L HN 0.866 nan 8.230 nan 0.000 0.422 149 T N 0.364 114.930 114.554 0.019 0.000 2.802 149 T HA 0.217 4.566 4.350 -0.003 0.000 0.311 149 T C 0.014 174.716 174.700 0.003 0.000 1.405 149 T CA -0.485 61.658 62.100 0.073 0.000 1.016 149 T CB 1.474 70.466 68.868 0.206 0.000 1.352 149 T HN 0.676 nan 8.240 nan 0.000 0.498 150 D N 0.348 120.767 120.400 0.032 0.000 2.340 150 D HA 0.234 4.872 4.640 -0.003 0.000 0.220 150 D C 1.542 177.927 176.300 0.142 0.000 1.039 150 D CA 0.959 54.990 54.000 0.052 0.000 0.866 150 D CB -0.489 40.313 40.800 0.003 0.000 0.913 150 D HN 1.225 nan 8.370 nan 0.000 0.523 151 G N 0.483 109.353 108.800 0.116 0.000 2.155 151 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.257 151 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.257 151 G C 0.003 174.964 174.900 0.101 0.000 0.983 151 G CA 0.189 45.371 45.100 0.136 0.000 0.676 151 G HN 0.481 nan 8.290 nan 0.000 0.528 152 E N 0.059 120.290 120.200 0.051 0.000 1.972 152 E HA 0.418 4.766 4.350 -0.003 0.000 0.292 152 E C -0.095 176.446 176.600 -0.100 0.000 1.193 152 E CA -0.214 56.206 56.400 0.035 0.000 1.228 152 E CB 0.181 29.906 29.700 0.042 0.000 1.167 152 E HN 0.337 nan 8.360 nan 0.000 0.479 153 L N 2.512 123.648 121.223 -0.145 0.000 2.322 153 L HA 0.231 4.569 4.340 -0.003 0.000 0.281 153 L C 0.277 177.139 176.870 -0.014 0.000 1.014 153 L CA -0.787 53.885 54.840 -0.280 0.000 0.815 153 L CB 0.843 42.493 42.059 -0.682 0.000 1.247 153 L HN 0.350 nan 8.230 nan 0.000 0.421 154 H N 1.639 120.726 119.070 0.029 0.000 2.757 154 H HA 0.001 4.556 4.556 -0.003 0.000 0.370 154 H C 0.857 176.221 175.328 0.061 0.000 1.172 154 H CA 0.052 56.129 56.048 0.048 0.000 1.426 154 H CB 0.723 30.490 29.762 0.008 0.000 1.438 154 H HN 0.696 nan 8.280 nan 0.000 0.612 155 E N 0.958 121.268 120.200 0.184 0.000 2.065 155 E HA -0.252 4.096 4.350 -0.003 0.000 0.201 155 E C 0.819 177.430 176.600 0.017 0.000 1.016 155 E CA 1.852 58.311 56.400 0.098 0.000 0.818 155 E CB 0.187 29.897 29.700 0.017 0.000 0.749 155 E HN 0.565 nan 8.360 nan 0.000 0.453 156 D N 0.108 120.449 120.400 -0.099 0.000 2.144 156 D HA -0.126 4.512 4.640 -0.003 0.000 0.200 156 D C 2.168 178.173 176.300 -0.493 0.000 0.978 156 D CA 0.724 54.508 54.000 -0.361 0.000 0.833 156 D CB -0.166 40.424 40.800 -0.350 0.000 0.961 156 D HN 0.288 nan 8.370 nan 0.000 0.470 157 L N -0.297 120.807 121.223 -0.197 0.000 2.083 157 L HA -0.161 4.178 4.340 -0.003 0.000 0.209 157 L C 2.381 179.224 176.870 -0.047 0.000 1.083 157 L CA 0.667 55.439 54.840 -0.114 0.000 0.752 157 L CB -0.349 41.610 42.059 -0.167 0.000 0.899 157 L HN -0.056 nan 8.230 nan 0.000 0.433 158 F N -0.164 119.742 119.950 -0.073 0.000 2.146 158 F HA -0.241 4.284 4.527 -0.003 0.000 0.298 158 F C 2.374 178.133 175.800 -0.068 0.000 1.096 158 F CA 1.182 59.154 58.000 -0.048 0.000 1.275 158 F CB -0.557 38.431 39.000 -0.019 0.000 1.008 158 F HN -0.044 nan 8.300 nan 0.000 0.480 159 F N -0.465 119.466 119.950 -0.032 0.000 2.095 159 F HA -0.310 4.215 4.527 -0.003 0.000 0.298 159 F C 2.158 177.897 175.800 -0.102 0.000 1.104 159 F CA 1.765 59.680 58.000 -0.142 0.000 1.232 159 F CB -0.865 37.957 39.000 -0.297 0.000 0.987 159 F HN -0.046 nan 8.300 nan 0.000 0.475 160 Y N 0.238 120.529 120.300 -0.016 0.000 2.224 160 Y HA -0.162 4.386 4.550 -0.003 0.000 0.289 160 Y C 2.864 178.639 175.900 -0.208 0.000 1.146 160 Y CA 1.099 59.061 58.100 -0.230 0.000 1.182 160 Y CB -1.587 36.583 38.460 -0.483 0.000 0.983 160 Y HN 0.047 nan 8.280 nan 0.000 0.524 161 S N -0.342 115.365 115.700 0.012 0.000 2.368 161 S HA -0.225 4.243 4.470 -0.003 0.000 0.225 161 S C 2.017 176.444 174.600 -0.288 0.000 1.030 161 S CA 1.418 59.544 58.200 -0.125 0.000 0.999 161 S CB -0.268 62.841 63.200 -0.151 0.000 0.844 161 S HN 0.564 nan 8.310 nan 0.000 0.459 162 E N 1.247 121.332 120.200 -0.191 0.000 2.077 162 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 162 E C 2.324 178.743 176.600 -0.302 0.000 0.989 162 E CA 0.773 57.032 56.400 -0.235 0.000 0.800 162 E CB -0.062 29.535 29.700 -0.172 0.000 0.746 162 E HN 0.332 nan 8.360 nan 0.000 0.452 163 R N 0.351 120.640 120.500 -0.352 0.000 2.083 163 R HA -0.172 4.166 4.340 -0.003 0.000 0.237 163 R C 1.974 178.149 176.300 -0.209 0.000 1.137 163 R CA 1.743 57.658 56.100 -0.307 0.000 0.951 163 R CB -0.060 30.032 30.300 -0.347 0.000 0.851 163 R HN 0.143 nan 8.270 nan 0.000 0.434 164 E N 0.149 120.233 120.200 -0.193 0.000 2.152 164 E HA -0.099 4.249 4.350 -0.003 0.000 0.192 164 E C 1.811 178.282 176.600 -0.215 0.000 0.983 164 E CA 1.054 57.378 56.400 -0.126 0.000 0.818 164 E CB -0.138 29.564 29.700 0.003 0.000 0.758 164 E HN 0.468 nan 8.360 nan 0.000 0.467 165 A N 1.929 124.435 122.820 -0.522 0.000 1.898 165 A HA -0.188 4.130 4.320 -0.003 0.000 0.216 165 A C 1.933 179.399 177.584 -0.197 0.000 1.181 165 A CA 1.399 53.103 52.037 -0.556 0.000 0.620 165 A CB -0.430 18.121 19.000 -0.748 0.000 0.819 165 A HN 0.141 nan 8.150 nan 0.000 0.442 166 N N -0.328 118.259 118.700 -0.189 0.000 2.120 166 N HA -0.168 4.571 4.740 -0.003 0.000 0.188 166 N C 1.782 177.249 175.510 -0.072 0.000 1.024 166 N CA 1.547 54.526 53.050 -0.119 0.000 0.852 166 N CB -0.443 37.967 38.487 -0.129 0.000 1.003 166 N HN 0.538 nan 8.380 nan 0.000 0.424 167 R N 0.820 121.280 120.500 -0.067 0.000 2.091 167 R HA 0.045 4.384 4.340 -0.003 0.000 0.238 167 R C 2.157 178.461 176.300 0.007 0.000 1.136 167 R CA 1.454 57.539 56.100 -0.026 0.000 0.959 167 R CB -0.305 29.983 30.300 -0.021 0.000 0.856 167 R HN 0.083 nan 8.270 nan 0.000 0.437 168 S N -0.048 115.672 115.700 0.032 0.000 2.356 168 S HA -0.102 4.366 4.470 -0.003 0.000 0.223 168 S C 1.839 176.459 174.600 0.033 0.000 1.032 168 S CA 1.309 59.547 58.200 0.062 0.000 1.005 168 S CB -0.223 63.084 63.200 0.178 0.000 0.867 168 S HN 0.359 nan 8.310 nan 0.000 0.449 169 R N 0.955 121.462 120.500 0.011 0.000 2.096 169 R HA -0.088 4.250 4.340 -0.003 0.000 0.235 169 R C 1.681 177.979 176.300 -0.002 0.000 1.127 169 R CA 1.472 57.567 56.100 -0.008 0.000 0.968 169 R CB -0.351 29.924 30.300 -0.042 0.000 0.861 169 R HN 0.316 nan 8.270 nan 0.000 0.440 170 D N 0.549 120.947 120.400 -0.002 0.000 2.178 170 D HA -0.123 4.516 4.640 -0.003 0.000 0.201 170 D C 1.600 177.916 176.300 0.027 0.000 0.980 170 D CA 1.030 55.034 54.000 0.007 0.000 0.842 170 D CB 0.010 40.812 40.800 0.004 0.000 0.948 170 D HN 0.211 nan 8.370 nan 0.000 0.472 171 L N -0.985 120.260 121.223 0.038 0.000 2.599 171 L HA 0.179 4.518 4.340 -0.003 0.000 0.230 171 L C 1.502 178.399 176.870 0.046 0.000 1.141 171 L CA 0.497 55.371 54.840 0.057 0.000 0.877 171 L CB 0.121 42.226 42.059 0.075 0.000 1.009 171 L HN 0.166 nan 8.230 nan 0.000 0.447 172 G N -0.636 108.186 108.800 0.035 0.000 2.192 172 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.193 172 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.193 172 G C 0.314 175.239 174.900 0.042 0.000 0.999 172 G CA -0.202 44.922 45.100 0.040 0.000 0.659 172 G HN 0.404 nan 8.290 nan 0.000 0.503 173 A N 0.104 122.945 122.820 0.036 0.000 2.388 173 A HA 0.737 5.055 4.320 -0.003 0.000 0.257 173 A C 0.290 177.892 177.584 0.029 0.000 1.095 173 A CA 0.053 52.118 52.037 0.047 0.000 0.791 173 A CB 0.348 19.372 19.000 0.039 0.000 1.029 173 A HN 0.731 nan 8.150 nan 0.000 0.489 174 I N 2.215 122.813 120.570 0.047 0.000 2.336 174 I HA 0.296 4.465 4.170 -0.003 0.000 0.292 174 I C -0.621 175.505 176.117 0.016 0.000 0.991 174 I CA -0.435 60.859 61.300 -0.010 0.000 1.227 174 I CB 1.756 39.785 38.000 0.048 0.000 1.366 174 I HN 0.282 nan 8.210 nan 0.000 0.466 175 V N 7.369 127.223 119.914 -0.101 0.000 2.347 175 V HA 0.330 4.448 4.120 -0.003 0.000 0.280 175 V C -0.675 175.383 176.094 -0.060 0.000 1.021 175 V CA -0.626 61.693 62.300 0.032 0.000 0.847 175 V CB 0.795 32.695 31.823 0.128 0.000 0.990 175 V HN 0.404 nan 8.190 nan 0.000 0.444 176 Y N 2.465 122.896 120.300 0.218 0.000 2.387 176 Y HA 0.733 5.282 4.550 -0.003 0.000 0.330 176 Y C 0.459 176.487 175.900 0.213 0.000 1.133 176 Y CA -0.594 57.666 58.100 0.266 0.000 1.152 176 Y CB 1.917 40.560 38.460 0.306 0.000 1.215 176 Y HN 0.670 nan 8.280 nan 0.000 0.466 177 A N 2.501 125.525 122.820 0.341 0.000 2.319 177 A HA 0.724 5.042 4.320 -0.003 0.000 0.310 177 A C -1.532 176.137 177.584 0.142 0.000 1.152 177 A CA -0.666 51.498 52.037 0.213 0.000 0.783 177 A CB 0.625 19.725 19.000 0.167 0.000 1.184 177 A HN 0.514 nan 8.150 nan 0.000 0.474 178 V N 2.659 122.589 119.914 0.027 0.000 2.357 178 V HA 0.607 4.725 4.120 -0.003 0.000 0.284 178 V C 0.890 176.778 176.094 -0.344 0.000 1.018 178 V CA -0.169 62.059 62.300 -0.120 0.000 0.841 178 V CB 1.374 33.055 31.823 -0.236 0.000 0.991 178 V HN 1.072 nan 8.190 nan 0.000 0.437 179 G N 3.596 111.949 108.800 -0.744 0.000 2.377 179 G HA2 0.626 4.584 3.960 -0.003 0.000 0.299 179 G HA3 0.626 4.584 3.960 -0.003 0.000 0.299 179 G C -0.394 174.121 174.900 -0.641 0.000 1.150 179 G CA -0.332 44.054 45.100 -1.190 0.000 0.847 179 G HN 0.890 nan 8.290 nan 0.000 0.501 180 V N 0.158 119.930 119.914 -0.237 0.000 3.103 180 V HA 0.788 4.906 4.120 -0.003 0.000 0.318 180 V C 0.878 176.979 176.094 0.012 0.000 1.114 180 V CA -0.656 61.609 62.300 -0.058 0.000 1.020 180 V CB 1.419 33.178 31.823 -0.105 0.000 1.085 180 V HN 1.126 nan 8.190 nan 0.000 0.446 181 K N -0.014 120.316 120.400 -0.116 0.000 1.791 181 K HA -0.239 4.079 4.320 -0.003 0.000 0.140 181 K C 0.159 176.835 176.600 0.127 0.000 1.312 181 K CA 2.154 58.380 56.287 -0.101 0.000 0.382 181 K CB -1.132 31.161 32.500 -0.345 0.000 0.635 181 K HN 1.020 nan 8.250 nan 0.000 0.838 182 D N 1.331 121.787 120.400 0.095 0.000 2.738 182 D HA 0.164 4.802 4.640 -0.003 0.000 0.246 182 D C 0.060 176.388 176.300 0.046 0.000 1.270 182 D CA 0.050 54.080 54.000 0.050 0.000 0.833 182 D CB -0.826 39.997 40.800 0.038 0.000 1.040 182 D HN 0.293 nan 8.370 nan 0.000 0.487 183 F N 0.548 120.518 119.950 0.034 0.000 2.595 183 F HA 0.074 4.600 4.527 -0.003 0.000 0.359 183 F C 0.400 176.243 175.800 0.072 0.000 1.147 183 F CA -0.869 57.169 58.000 0.065 0.000 1.341 183 F CB 0.214 39.256 39.000 0.070 0.000 1.104 183 F HN -0.249 nan 8.300 nan 0.000 0.603 184 N N 2.631 121.387 118.700 0.093 0.000 2.426 184 N HA 0.055 4.794 4.740 -0.003 0.000 0.257 184 N C 0.820 176.400 175.510 0.117 0.000 1.002 184 N CA -0.393 52.649 53.050 -0.012 0.000 0.942 184 N CB 0.910 39.421 38.487 0.040 0.000 1.112 184 N HN 0.884 nan 8.380 nan 0.000 0.499 185 E N 1.841 122.039 120.200 -0.003 0.000 2.085 185 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 185 E C 0.767 177.437 176.600 0.116 0.000 0.994 185 E CA 1.540 58.038 56.400 0.162 0.000 0.801 185 E CB 0.201 29.944 29.700 0.072 0.000 0.743 185 E HN 0.715 nan 8.360 nan 0.000 0.453 186 T N 1.110 115.687 114.554 0.038 0.000 2.821 186 T HA -0.136 4.213 4.350 -0.003 0.000 0.267 186 T C 1.801 176.493 174.700 -0.013 0.000 1.046 186 T CA 0.907 63.009 62.100 0.004 0.000 1.139 186 T CB -0.099 68.752 68.868 -0.028 0.000 0.871 186 T HN 0.177 nan 8.240 nan 0.000 0.454 187 Q N 0.752 120.546 119.800 -0.010 0.000 2.050 187 Q HA 0.045 4.383 4.340 -0.003 0.000 0.202 187 Q C 2.477 178.533 176.000 0.093 0.000 0.980 187 Q CA 1.072 56.817 55.803 -0.097 0.000 0.840 187 Q CB -0.508 28.192 28.738 -0.064 0.000 0.898 187 Q HN 0.488 nan 8.270 nan 0.000 0.424 188 L N 0.161 121.534 121.223 0.249 0.000 2.275 188 L HA -0.082 4.256 4.340 -0.003 0.000 0.215 188 L C 2.261 179.222 176.870 0.152 0.000 1.119 188 L CA 0.622 55.623 54.840 0.268 0.000 0.790 188 L CB -0.528 41.699 42.059 0.280 0.000 0.919 188 L HN 0.115 nan 8.230 nan 0.000 0.443 189 A N -0.111 122.766 122.820 0.095 0.000 2.121 189 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 189 A C 2.324 179.907 177.584 -0.000 0.000 1.154 189 A CA 0.941 53.001 52.037 0.039 0.000 0.679 189 A CB -0.345 18.668 19.000 0.021 0.000 0.795 189 A HN 0.325 nan 8.150 nan 0.000 0.458 190 R N -0.700 119.797 120.500 -0.005 0.000 2.200 190 R HA 0.068 4.406 4.340 -0.003 0.000 0.208 190 R C 1.396 177.674 176.300 -0.037 0.000 1.033 190 R CA 0.673 56.748 56.100 -0.042 0.000 1.000 190 R CB -0.053 30.196 30.300 -0.085 0.000 0.906 190 R HN 0.440 nan 8.270 nan 0.000 0.462 191 I N 0.559 121.142 120.570 0.022 0.000 2.385 191 I HA 0.047 4.215 4.170 -0.003 0.000 0.244 191 I C 1.474 177.573 176.117 -0.030 0.000 1.089 191 I CA 0.351 61.632 61.300 -0.031 0.000 1.410 191 I CB -1.316 36.719 38.000 0.058 0.000 1.117 191 I HN -0.054 nan 8.210 nan 0.000 0.429 192 A N 1.218 124.055 122.820 0.029 0.000 2.366 192 A HA 0.011 4.329 4.320 -0.003 0.000 0.250 192 A C 1.152 178.653 177.584 -0.137 0.000 1.099 192 A CA 0.066 52.097 52.037 -0.010 0.000 0.794 192 A CB -0.014 19.018 19.000 0.052 0.000 1.056 192 A HN 0.282 nan 8.150 nan 0.000 0.499 193 D N -0.555 119.638 120.400 -0.345 0.000 2.149 193 D HA 0.007 4.645 4.640 -0.003 0.000 0.198 193 D C 0.988 177.113 176.300 -0.291 0.000 0.990 193 D CA 2.192 55.907 54.000 -0.475 0.000 0.839 193 D CB -0.014 40.169 40.800 -1.028 0.000 0.948 193 D HN 0.698 nan 8.370 nan 0.000 0.460 194 S N -2.399 113.203 115.700 -0.163 0.000 2.643 194 S HA 0.347 4.815 4.470 -0.003 0.000 0.270 194 S C 0.314 174.948 174.600 0.055 0.000 1.166 194 S CA -0.914 57.292 58.200 0.011 0.000 0.815 194 S CB 1.765 65.028 63.200 0.105 0.000 1.139 194 S HN -0.146 nan 8.310 nan 0.000 0.472 195 K N 0.206 120.623 120.400 0.028 0.000 2.283 195 K HA -0.016 4.302 4.320 -0.003 0.000 0.202 195 K C 0.850 177.418 176.600 -0.054 0.000 1.048 195 K CA 1.699 57.987 56.287 0.001 0.000 0.948 195 K CB -0.317 32.182 32.500 -0.000 0.000 0.742 195 K HN 0.564 nan 8.250 nan 0.000 0.458 196 D N -0.462 119.923 120.400 -0.024 0.000 2.310 196 D HA -0.105 4.534 4.640 -0.003 0.000 0.212 196 D C 0.682 176.807 176.300 -0.293 0.000 0.965 196 D CA 1.027 54.953 54.000 -0.123 0.000 0.879 196 D CB 0.044 40.813 40.800 -0.051 0.000 0.921 196 D HN 0.403 nan 8.370 nan 0.000 0.510 197 H N -0.916 118.040 119.070 -0.191 0.000 2.517 197 H HA 0.212 4.766 4.556 -0.003 0.000 0.282 197 H C -0.187 175.071 175.328 -0.116 0.000 1.023 197 H CA -0.106 55.862 56.048 -0.133 0.000 1.169 197 H CB 0.468 30.039 29.762 -0.318 0.000 1.454 197 H HN -0.159 nan 8.280 nan 0.000 0.556 198 V N 1.341 121.085 119.914 -0.283 0.000 2.459 198 V HA 0.334 4.452 4.120 -0.003 0.000 0.295 198 V C -0.748 175.070 176.094 -0.460 0.000 1.029 198 V CA -0.682 61.516 62.300 -0.171 0.000 0.874 198 V CB 1.152 32.989 31.823 0.022 0.000 0.985 198 V HN 0.082 nan 8.190 nan 0.000 0.438 199 F N 4.950 124.992 119.950 0.154 0.000 2.588 199 F HA 0.643 5.168 4.527 -0.003 0.000 0.310 199 F C -2.341 173.491 175.800 0.053 0.000 1.082 199 F CA -2.392 55.700 58.000 0.154 0.000 0.929 199 F CB 2.348 41.441 39.000 0.153 0.000 1.254 199 F HN 0.288 nan 8.300 nan 0.000 0.455 200 P HA 0.044 nan 4.420 nan 0.000 0.272 200 P C 0.843 178.263 177.300 0.200 0.000 1.240 200 P CA -0.059 63.210 63.100 0.281 0.000 0.791 200 P CB 1.530 33.494 31.700 0.440 0.000 0.978 201 V N 2.101 122.089 119.914 0.123 0.000 2.287 201 V HA -0.294 3.824 4.120 -0.003 0.000 0.248 201 V C 1.980 178.251 176.094 0.295 0.000 1.053 201 V CA 2.447 64.828 62.300 0.136 0.000 1.027 201 V CB -1.268 30.595 31.823 0.067 0.000 0.646 201 V HN 0.502 nan 8.190 nan 0.000 0.447 202 N N -0.246 118.597 118.700 0.239 0.000 2.171 202 N HA -0.164 4.575 4.740 -0.003 0.000 0.184 202 N C 1.637 177.288 175.510 0.236 0.000 1.021 202 N CA 1.390 54.575 53.050 0.225 0.000 0.854 202 N CB -0.252 38.331 38.487 0.160 0.000 0.994 202 N HN 0.583 nan 8.380 nan 0.000 0.426 203 D N 0.230 120.761 120.400 0.218 0.000 2.117 203 D HA -0.062 4.577 4.640 -0.003 0.000 0.198 203 D C 2.064 178.412 176.300 0.080 0.000 0.982 203 D CA 1.193 55.300 54.000 0.178 0.000 0.828 203 D CB -0.511 40.436 40.800 0.246 0.000 0.967 203 D HN 0.253 nan 8.370 nan 0.000 0.464 204 G N -0.608 108.287 108.800 0.158 0.000 2.422 204 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.218 204 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.218 204 G C 1.560 176.507 174.900 0.079 0.000 1.146 204 G CA 0.677 45.771 45.100 -0.010 0.000 0.769 204 G HN 0.356 nan 8.290 nan 0.000 0.547 205 F N 1.367 121.417 119.950 0.167 0.000 2.095 205 F HA -0.122 4.404 4.527 -0.003 0.000 0.298 205 F C 2.893 178.579 175.800 -0.190 0.000 1.104 205 F CA 1.966 59.882 58.000 -0.140 0.000 1.232 205 F CB -0.034 38.871 39.000 -0.159 0.000 0.987 205 F HN 0.090 nan 8.300 nan 0.000 0.475 206 Q N 0.460 120.197 119.800 -0.106 0.000 2.079 206 Q HA -0.106 4.232 4.340 -0.003 0.000 0.200 206 Q C 2.536 178.376 176.000 -0.267 0.000 0.974 206 Q CA 1.469 57.160 55.803 -0.186 0.000 0.840 206 Q CB -1.190 27.532 28.738 -0.026 0.000 0.898 206 Q HN 0.543 nan 8.270 nan 0.000 0.430 207 A N 0.865 123.485 122.820 -0.334 0.000 1.877 207 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 207 A C 2.244 179.569 177.584 -0.431 0.000 1.186 207 A CA 1.091 52.862 52.037 -0.444 0.000 0.620 207 A CB -0.702 17.735 19.000 -0.938 0.000 0.822 207 A HN 0.298 nan 8.150 nan 0.000 0.443 208 L N -0.931 120.004 121.223 -0.480 0.000 2.217 208 L HA -0.163 4.175 4.340 -0.003 0.000 0.211 208 L C 2.807 179.490 176.870 -0.312 0.000 1.107 208 L CA 1.303 55.903 54.840 -0.401 0.000 0.783 208 L CB -0.343 41.535 42.059 -0.303 0.000 0.919 208 L HN 0.583 nan 8.230 nan 0.000 0.442 209 Q N 0.063 119.650 119.800 -0.355 0.000 2.096 209 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 209 Q C 2.127 178.134 176.000 0.011 0.000 0.982 209 Q CA 1.824 57.538 55.803 -0.147 0.000 0.850 209 Q CB -0.208 28.302 28.738 -0.380 0.000 0.901 209 Q HN 0.530 nan 8.270 nan 0.000 0.422 210 G N 0.713 109.456 108.800 -0.095 0.000 2.402 210 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.216 210 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.216 210 G C 1.375 176.271 174.900 -0.008 0.000 1.162 210 G CA 0.794 45.873 45.100 -0.034 0.000 0.777 210 G HN 0.347 nan 8.290 nan 0.000 0.539 211 I N 0.535 121.050 120.570 -0.093 0.000 2.179 211 I HA -0.130 4.039 4.170 -0.003 0.000 0.242 211 I C 2.647 178.692 176.117 -0.120 0.000 1.088 211 I CA 0.842 62.084 61.300 -0.096 0.000 1.357 211 I CB -0.182 37.718 38.000 -0.166 0.000 1.051 211 I HN 0.132 nan 8.210 nan 0.000 0.409 212 I N -0.031 120.428 120.570 -0.185 0.000 2.226 212 I HA -0.353 3.816 4.170 -0.003 0.000 0.245 212 I C 2.660 178.604 176.117 -0.288 0.000 1.100 212 I CA 1.672 62.808 61.300 -0.273 0.000 1.374 212 I CB -0.612 36.963 38.000 -0.708 0.000 1.057 212 I HN 0.298 nan 8.210 nan 0.000 0.413 213 H N 0.240 119.171 119.070 -0.232 0.000 2.319 213 H HA -0.214 4.340 4.556 -0.003 0.000 0.299 213 H C 2.499 177.813 175.328 -0.024 0.000 1.092 213 H CA 2.207 58.262 56.048 0.011 0.000 1.302 213 H CB -0.051 29.799 29.762 0.147 0.000 1.373 213 H HN 0.181 nan 8.280 nan 0.000 0.497 214 S N -0.670 115.045 115.700 0.024 0.000 2.368 214 S HA -0.123 4.346 4.470 -0.003 0.000 0.225 214 S C 2.220 176.750 174.600 -0.116 0.000 1.030 214 S CA 1.508 59.694 58.200 -0.024 0.000 0.999 214 S CB -0.405 62.809 63.200 0.024 0.000 0.844 214 S HN 0.500 nan 8.310 nan 0.000 0.459 215 I N 0.992 121.436 120.570 -0.210 0.000 2.315 215 I HA -0.144 4.025 4.170 -0.003 0.000 0.248 215 I C 2.213 178.145 176.117 -0.308 0.000 1.117 215 I CA 0.933 62.006 61.300 -0.378 0.000 1.404 215 I CB -0.302 37.113 38.000 -0.976 0.000 1.071 215 I HN 0.297 nan 8.210 nan 0.000 0.419 216 L N 0.393 121.488 121.223 -0.212 0.000 2.093 216 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 216 L C 2.529 179.339 176.870 -0.100 0.000 1.085 216 L CA 1.097 55.894 54.840 -0.072 0.000 0.755 216 L CB -0.413 41.632 42.059 -0.023 0.000 0.904 216 L HN 0.153 nan 8.230 nan 0.000 0.435 217 K N 0.179 120.470 120.400 -0.181 0.000 2.211 217 K HA -0.166 4.152 4.320 -0.003 0.000 0.203 217 K C 1.779 178.335 176.600 -0.073 0.000 1.050 217 K CA 0.983 57.184 56.287 -0.143 0.000 0.945 217 K CB -0.076 32.318 32.500 -0.176 0.000 0.732 217 K HN 0.207 nan 8.250 nan 0.000 0.451 218 K N 1.139 121.506 120.400 -0.055 0.000 2.417 218 K HA 0.077 4.395 4.320 -0.003 0.000 0.196 218 K C -0.304 176.294 176.600 -0.003 0.000 1.023 218 K CA -0.071 56.194 56.287 -0.036 0.000 1.122 218 K CB 0.367 32.860 32.500 -0.011 0.000 0.850 218 K HN -0.113 nan 8.250 nan 0.000 0.521 219 S N 0.567 116.279 115.700 0.019 0.000 2.580 219 S HA 0.111 4.579 4.470 -0.003 0.000 0.274 219 S C 0.278 174.888 174.600 0.016 0.000 1.329 219 S CA -0.963 57.268 58.200 0.051 0.000 1.036 219 S CB 0.774 64.009 63.200 0.057 0.000 0.919 219 S HN 0.254 nan 8.310 nan 0.000 0.515 220 c N 0.000 118.615 118.600 0.025 0.000 2.653 220 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 220 c CA 0.000 56.336 56.329 0.012 0.000 1.963 220 c CB 0.000 42.526 42.510 0.026 0.000 2.134 220 c HN 0.000 nan 8.230 nan 0.000 0.568