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 2o9k_1_C DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DXDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.247 176.094 0.255 0.000 1.182 31 V CA 0.000 62.408 62.300 0.180 0.000 1.235 31 V CB 0.000 31.941 31.823 0.196 0.000 1.184 32 K N 7.679 128.157 120.400 0.129 0.000 2.426 32 K HA 0.718 5.039 4.320 0.001 0.000 0.251 32 K C -2.726 173.826 176.600 -0.079 0.000 0.941 32 K CA -1.774 54.478 56.287 -0.059 0.000 0.808 32 K CB 2.684 35.112 32.500 -0.120 0.000 1.265 32 K HN 0.512 nan 8.250 nan 0.000 0.432 33 P HA 0.065 nan 4.420 nan 0.000 0.273 33 P C -0.902 176.305 177.300 -0.156 0.000 1.250 33 P CA -0.323 62.677 63.100 -0.166 0.000 0.793 33 P CB 0.405 31.959 31.700 -0.245 0.000 1.011 34 N N -0.823 117.775 118.700 -0.170 0.000 2.610 34 N HA 0.083 4.824 4.740 0.001 0.000 0.307 34 N C -0.885 174.562 175.510 -0.106 0.000 1.813 34 N CA -0.654 52.327 53.050 -0.115 0.000 0.901 34 N CB -1.051 37.386 38.487 -0.084 0.000 1.354 34 N HN 0.199 nan 8.380 nan 0.000 0.491 35 Y N 1.379 121.646 120.300 -0.055 0.000 2.810 35 Y HA 0.241 4.792 4.550 0.001 0.000 0.332 35 Y C 1.047 177.019 175.900 0.121 0.000 1.243 35 Y CA 0.467 58.586 58.100 0.031 0.000 1.537 35 Y CB 0.414 38.841 38.460 -0.054 0.000 1.265 35 Y HN 0.458 nan 8.280 nan 0.000 0.572 36 A N 3.753 126.777 122.820 0.341 0.000 2.498 36 A HA 0.616 4.937 4.320 0.001 0.000 0.298 36 A C -1.571 176.180 177.584 0.278 0.000 1.075 36 A CA -0.945 51.267 52.037 0.292 0.000 0.714 36 A CB 1.179 20.237 19.000 0.096 0.000 1.299 36 A HN 0.648 nan 8.150 nan 0.000 0.407 37 L N 1.199 122.465 121.223 0.072 0.000 2.410 37 L HA 0.371 4.712 4.340 0.001 0.000 0.273 37 L C 0.770 177.436 176.870 -0.339 0.000 1.152 37 L CA 0.645 55.238 54.840 -0.412 0.000 0.855 37 L CB 0.325 41.984 42.059 -0.668 0.000 1.129 37 L HN 0.736 nan 8.230 nan 0.000 0.463 38 K N 4.267 124.428 120.400 -0.398 0.000 2.344 38 K HA 0.309 4.630 4.320 0.001 0.000 0.200 38 K C -0.547 175.471 176.600 -0.970 0.000 1.132 38 K CA 0.720 56.665 56.287 -0.571 0.000 0.935 38 K CB 0.427 32.723 32.500 -0.341 0.000 1.089 38 K HN 0.460 nan 8.250 nan 0.000 0.496 39 F N 0.111 119.927 119.950 -0.223 0.000 2.619 39 F HA 0.318 4.846 4.527 0.001 0.000 0.308 39 F C -0.389 175.245 175.800 -0.276 0.000 1.097 39 F CA -0.854 57.033 58.000 -0.188 0.000 0.953 39 F CB 2.155 41.094 39.000 -0.101 0.000 1.287 39 F HN -0.396 nan 8.300 nan 0.000 0.446 40 T N 3.650 118.181 114.554 -0.038 0.000 2.786 40 T HA 0.592 4.943 4.350 0.001 0.000 0.283 40 T C -1.060 173.580 174.700 -0.100 0.000 0.992 40 T CA -0.476 61.546 62.100 -0.129 0.000 0.954 40 T CB 0.922 69.698 68.868 -0.152 0.000 0.934 40 T HN 0.159 nan 8.240 nan 0.000 0.440 41 L N 3.472 124.556 121.223 -0.231 0.000 2.277 41 L HA 0.685 5.025 4.340 0.001 0.000 0.284 41 L C 0.416 177.098 176.870 -0.313 0.000 1.028 41 L CA -0.648 53.941 54.840 -0.419 0.000 0.835 41 L CB 0.452 41.854 42.059 -1.094 0.000 1.215 41 L HN 0.776 nan 8.230 nan 0.000 0.425 42 A N 1.652 124.442 122.820 -0.051 0.000 2.312 42 A HA 0.851 5.172 4.320 0.001 0.000 0.326 42 A C 0.845 178.536 177.584 0.179 0.000 1.172 42 A CA 0.461 52.525 52.037 0.046 0.000 0.821 42 A CB 1.190 20.207 19.000 0.028 0.000 1.166 42 A HN 0.890 nan 8.150 nan 0.000 0.493 43 G N 0.145 109.025 108.800 0.133 0.000 3.724 43 G HA2 -0.003 3.958 3.960 0.001 0.000 0.212 43 G HA3 -0.003 3.958 3.960 0.001 0.000 0.212 43 G C 0.179 175.049 174.900 -0.051 0.000 0.928 43 G CA -0.366 44.740 45.100 0.010 0.000 0.879 43 G HN 0.757 nan 8.290 nan 0.000 0.424 44 H N 1.527 120.674 119.070 0.129 0.000 2.871 44 H HA 0.314 4.871 4.556 0.001 0.000 0.355 44 H C 1.553 176.897 175.328 0.026 0.000 1.092 44 H CA 1.439 57.529 56.048 0.071 0.000 1.420 44 H CB 1.576 31.388 29.762 0.084 0.000 1.400 44 H HN 0.315 nan 8.280 nan 0.000 0.604 45 T N -0.525 114.116 114.554 0.145 0.000 3.054 45 T HA 0.265 4.616 4.350 0.001 0.000 0.255 45 T C 0.553 175.286 174.700 0.054 0.000 1.035 45 T CA -0.152 61.988 62.100 0.067 0.000 0.941 45 T CB 0.837 69.725 68.868 0.033 0.000 1.026 45 T HN 0.360 nan 8.240 nan 0.000 0.533 46 K N 0.287 120.725 120.400 0.064 0.000 2.430 46 K HA 0.744 5.065 4.320 0.001 0.000 0.268 46 K C -0.679 175.917 176.600 -0.007 0.000 1.043 46 K CA -1.110 55.188 56.287 0.018 0.000 0.899 46 K CB 1.886 34.385 32.500 -0.001 0.000 1.472 46 K HN 0.122 nan 8.250 nan 0.000 0.451 47 A N 1.081 123.878 122.820 -0.039 0.000 2.603 47 A HA 0.075 4.396 4.320 0.001 0.000 0.235 47 A C 0.133 177.637 177.584 -0.132 0.000 1.035 47 A CA 0.094 52.085 52.037 -0.077 0.000 0.755 47 A CB -0.312 18.637 19.000 -0.085 0.000 0.954 47 A HN 0.333 nan 8.150 nan 0.000 0.511 48 V N 3.300 123.119 119.914 -0.157 0.000 2.649 48 V HA 0.281 4.401 4.120 0.001 0.000 0.292 48 V C 1.421 177.415 176.094 -0.167 0.000 1.055 48 V CA 0.645 62.804 62.300 -0.236 0.000 1.023 48 V CB 1.334 33.039 31.823 -0.197 0.000 0.992 48 V HN 1.224 nan 8.190 nan 0.000 0.480 49 S N 1.576 117.181 115.700 -0.159 0.000 2.545 49 S HA 0.207 4.677 4.470 0.001 0.000 0.232 49 S C 0.697 175.312 174.600 0.025 0.000 1.070 49 S CA 0.335 58.492 58.200 -0.071 0.000 0.923 49 S CB 0.490 63.631 63.200 -0.098 0.000 0.806 49 S HN 0.721 nan 8.310 nan 0.000 0.506 50 S N 0.607 116.263 115.700 -0.074 0.000 2.562 50 S HA 0.598 5.069 4.470 0.001 0.000 0.274 50 S C -1.267 173.208 174.600 -0.209 0.000 1.160 50 S CA -0.432 57.657 58.200 -0.186 0.000 0.933 50 S CB 1.564 64.695 63.200 -0.115 0.000 1.100 50 S HN 0.971 nan 8.310 nan 0.000 0.468 51 V N 2.155 121.891 119.914 -0.297 0.000 2.604 51 V HA 0.888 5.009 4.120 0.001 0.000 0.305 51 V C -1.216 174.754 176.094 -0.208 0.000 1.043 51 V CA -0.731 61.448 62.300 -0.203 0.000 0.888 51 V CB 1.856 33.560 31.823 -0.199 0.000 0.995 51 V HN 0.749 nan 8.190 nan 0.000 0.429 52 K N 3.576 123.936 120.400 -0.067 0.000 2.535 52 K HA 0.532 4.852 4.320 0.001 0.000 0.251 52 K C -1.503 175.216 176.600 0.197 0.000 0.942 52 K CA -0.250 56.102 56.287 0.109 0.000 0.798 52 K CB 2.357 35.050 32.500 0.320 0.000 1.267 52 K HN 0.694 nan 8.250 nan 0.000 0.434 53 F N 1.559 121.616 119.950 0.178 0.000 2.412 53 F HA 0.094 4.622 4.527 0.001 0.000 0.348 53 F C 1.542 177.090 175.800 -0.419 0.000 1.102 53 F CA 0.022 58.004 58.000 -0.030 0.000 1.196 53 F CB 0.808 39.725 39.000 -0.138 0.000 1.144 53 F HN 0.413 nan 8.300 nan 0.000 0.541 54 S N 3.073 118.313 115.700 -0.765 0.000 2.560 54 S HA 0.106 4.577 4.470 0.001 0.000 0.284 54 S C -1.971 172.276 174.600 -0.589 0.000 1.327 54 S CA -1.025 56.267 58.200 -1.514 0.000 1.055 54 S CB 0.930 63.206 63.200 -1.540 0.000 0.868 54 S HN 0.411 nan 8.310 nan 0.000 0.506 55 P HA -0.130 nan 4.420 nan 0.000 0.219 55 P C 0.969 178.162 177.300 -0.179 0.000 1.146 55 P CA 1.225 64.216 63.100 -0.181 0.000 0.808 55 P CB -0.197 31.459 31.700 -0.073 0.000 0.779 56 N N -1.110 117.470 118.700 -0.199 0.000 2.461 56 N HA 0.027 4.768 4.740 0.001 0.000 0.188 56 N C 1.305 176.727 175.510 -0.147 0.000 1.134 56 N CA 0.974 53.944 53.050 -0.134 0.000 0.878 56 N CB -1.209 37.228 38.487 -0.083 0.000 0.972 56 N HN 0.164 nan 8.380 nan 0.000 0.456 57 G N -0.106 108.537 108.800 -0.262 0.000 2.184 57 G HA2 -0.346 3.615 3.960 0.001 0.000 0.264 57 G HA3 -0.346 3.615 3.960 0.001 0.000 0.264 57 G C 0.781 175.565 174.900 -0.195 0.000 0.975 57 G CA 0.498 45.419 45.100 -0.300 0.000 0.642 57 G HN 0.472 nan 8.290 nan 0.000 0.536 58 E N -1.365 118.635 120.200 -0.332 0.000 2.170 58 E HA 0.107 4.458 4.350 0.001 0.000 0.191 58 E C 0.517 176.623 176.600 -0.823 0.000 0.981 58 E CA 0.548 56.559 56.400 -0.648 0.000 0.830 58 E CB 0.195 29.288 29.700 -1.013 0.000 0.775 58 E HN 0.689 nan 8.360 nan 0.000 0.470 59 W N 0.128 121.374 121.300 -0.089 0.000 2.950 59 W HA 0.466 5.127 4.660 0.001 0.000 0.340 59 W C -0.974 175.615 176.519 0.116 0.000 1.139 59 W CA -1.022 56.339 57.345 0.025 0.000 1.188 59 W CB 1.069 30.564 29.460 0.058 0.000 1.426 59 W HN -0.183 nan 8.180 nan 0.000 0.531 60 L N 2.667 124.187 121.223 0.495 0.000 2.333 60 L HA 0.848 5.188 4.340 0.001 0.000 0.280 60 L C -0.313 176.878 176.870 0.536 0.000 1.004 60 L CA -0.479 54.543 54.840 0.303 0.000 0.820 60 L CB 1.109 43.160 42.059 -0.013 0.000 1.247 60 L HN 0.502 nan 8.230 nan 0.000 0.416 61 A N 3.292 126.431 122.820 0.532 0.000 2.305 61 A HA 0.799 5.120 4.320 0.001 0.000 0.322 61 A C -0.456 177.251 177.584 0.204 0.000 1.187 61 A CA -0.112 52.100 52.037 0.292 0.000 0.825 61 A CB 0.823 19.787 19.000 -0.060 0.000 1.164 61 A HN 0.796 nan 8.150 nan 0.000 0.498 62 S N 1.168 117.025 115.700 0.261 0.000 2.542 62 S HA 0.819 5.289 4.470 0.001 0.000 0.293 62 S C -0.284 174.392 174.600 0.126 0.000 1.089 62 S CA -0.047 58.286 58.200 0.223 0.000 0.961 62 S CB 1.543 65.024 63.200 0.467 0.000 1.062 62 S HN 1.600 nan 8.310 nan 0.000 0.483 63 S N 0.996 116.669 115.700 -0.043 0.000 2.600 63 S HA 0.891 5.362 4.470 0.001 0.000 0.300 63 S C -0.445 173.987 174.600 -0.280 0.000 1.087 63 S CA -0.694 57.443 58.200 -0.106 0.000 0.965 63 S CB 1.589 64.738 63.200 -0.085 0.000 1.089 63 S HN 1.225 nan 8.310 nan 0.000 0.496 64 S N -0.454 115.095 115.700 -0.251 0.000 2.570 64 S HA 0.648 5.118 4.470 0.001 0.000 0.270 64 S C 0.791 175.305 174.600 -0.143 0.000 1.149 64 S CA -0.176 57.846 58.200 -0.296 0.000 0.837 64 S CB 1.025 63.905 63.200 -0.534 0.000 1.124 64 S HN 1.489 nan 8.310 nan 0.000 0.465 65 A N 1.610 124.356 122.820 -0.125 0.000 2.076 65 A HA -0.079 4.242 4.320 0.001 0.000 0.220 65 A C 1.393 178.950 177.584 -0.046 0.000 1.160 65 A CA 2.139 54.123 52.037 -0.087 0.000 0.653 65 A CB -0.942 18.012 19.000 -0.076 0.000 0.801 65 A HN 0.932 nan 8.150 nan 0.000 0.455 66 D N -1.283 119.109 120.400 -0.014 0.000 2.378 66 D HA -0.078 4.563 4.640 0.001 0.000 0.227 66 D C 0.637 176.960 176.300 0.039 0.000 1.012 66 D CA 0.748 54.768 54.000 0.033 0.000 0.905 66 D CB -0.464 40.392 40.800 0.093 0.000 0.895 66 D HN 0.548 nan 8.370 nan 0.000 0.532 67 K N -1.784 118.627 120.400 0.020 0.000 3.548 67 K HA -0.146 4.175 4.320 0.001 0.000 0.296 67 K C -0.281 176.358 176.600 0.064 0.000 1.324 67 K CA 0.662 56.975 56.287 0.044 0.000 0.976 67 K CB -1.763 30.774 32.500 0.062 0.000 1.294 67 K HN 0.286 nan 8.250 nan 0.000 0.464 68 L N 0.982 122.243 121.223 0.063 0.000 2.330 68 L HA 0.626 4.966 4.340 0.001 0.000 0.271 68 L C 0.193 177.097 176.870 0.056 0.000 1.013 68 L CA -1.233 53.632 54.840 0.043 0.000 0.816 68 L CB 1.465 43.562 42.059 0.063 0.000 1.287 68 L HN -0.039 nan 8.230 nan 0.000 0.435 69 I N 1.475 121.988 120.570 -0.094 0.000 2.404 69 I HA 0.363 4.534 4.170 0.001 0.000 0.293 69 I C -0.369 175.676 176.117 -0.120 0.000 0.992 69 I CA -0.433 60.793 61.300 -0.123 0.000 1.149 69 I CB 1.722 39.484 38.000 -0.396 0.000 1.315 69 I HN 0.495 nan 8.210 nan 0.000 0.446 70 K N 6.137 126.541 120.400 0.006 0.000 2.259 70 K HA 0.659 4.980 4.320 0.001 0.000 0.249 70 K C -1.198 175.225 176.600 -0.295 0.000 0.942 70 K CA -0.785 55.376 56.287 -0.211 0.000 0.816 70 K CB 2.370 34.692 32.500 -0.296 0.000 1.155 70 K HN 0.339 nan 8.250 nan 0.000 0.428 71 I N 2.076 122.284 120.570 -0.603 0.000 2.404 71 I HA 0.402 4.573 4.170 0.001 0.000 0.293 71 I C -1.031 174.738 176.117 -0.580 0.000 0.992 71 I CA -0.762 60.286 61.300 -0.419 0.000 1.149 71 I CB 0.836 38.556 38.000 -0.466 0.000 1.315 71 I HN 0.583 nan 8.210 nan 0.000 0.446 72 W N 3.021 124.386 121.300 0.109 0.000 2.936 72 W HA 0.665 5.326 4.660 0.001 0.000 0.338 72 W C 0.485 177.203 176.519 0.331 0.000 1.121 72 W CA -1.075 56.364 57.345 0.156 0.000 1.209 72 W CB 1.178 30.710 29.460 0.120 0.000 1.420 72 W HN 0.648 nan 8.180 nan 0.000 0.516 73 G N 0.646 109.725 108.800 0.464 0.000 2.343 73 G HA2 0.388 4.349 3.960 0.001 0.000 0.254 73 G HA3 0.388 4.349 3.960 0.001 0.000 0.254 73 G C 0.742 175.690 174.900 0.081 0.000 1.277 73 G CA 0.109 45.338 45.100 0.214 0.000 0.909 73 G HN 0.822 nan 8.290 nan 0.000 0.502 74 A N 2.556 125.329 122.820 -0.077 0.000 2.067 74 A HA 0.056 4.377 4.320 0.001 0.000 0.219 74 A C 1.613 179.058 177.584 -0.232 0.000 1.158 74 A CA 1.083 53.068 52.037 -0.086 0.000 0.661 74 A CB -0.171 18.727 19.000 -0.169 0.000 0.801 74 A HN 0.734 nan 8.150 nan 0.000 0.452 75 Y N -0.278 120.011 120.300 -0.018 0.000 2.500 75 Y HA 0.091 4.641 4.550 0.001 0.000 0.284 75 Y C 1.415 177.240 175.900 -0.126 0.000 1.118 75 Y CA 0.580 58.650 58.100 -0.051 0.000 1.241 75 Y CB 0.126 38.538 38.460 -0.079 0.000 1.171 75 Y HN 0.502 nan 8.280 nan 0.000 0.540 76 D N -2.055 118.235 120.400 -0.184 0.000 2.433 76 D HA 0.206 4.847 4.640 0.001 0.000 0.211 76 D C 1.704 177.264 176.300 -1.233 0.000 1.114 76 D CA 0.454 54.036 54.000 -0.696 0.000 0.837 76 D CB -0.061 40.592 40.800 -0.245 0.000 0.984 76 D HN 0.206 nan 8.370 nan 0.000 0.505 77 G N 1.094 109.491 108.800 -0.673 0.000 2.233 77 G HA2 -0.407 3.554 3.960 0.001 0.000 0.270 77 G HA3 -0.407 3.554 3.960 0.001 0.000 0.270 77 G C 0.228 175.127 174.900 -0.002 0.000 1.011 77 G CA 0.553 45.458 45.100 -0.325 0.000 0.762 77 G HN 0.592 nan 8.290 nan 0.000 0.511 78 K N -0.187 120.228 120.400 0.025 0.000 2.368 78 K HA 0.395 4.716 4.320 0.001 0.000 0.282 78 K C 0.415 177.200 176.600 0.307 0.000 1.035 78 K CA -0.930 55.457 56.287 0.166 0.000 0.973 78 K CB 0.098 32.653 32.500 0.091 0.000 0.957 78 K HN 0.126 nan 8.250 nan 0.000 0.474 79 F N 3.857 123.924 119.950 0.195 0.000 2.578 79 F HA -0.006 4.522 4.527 0.001 0.000 0.376 79 F C 0.964 176.691 175.800 -0.122 0.000 1.085 79 F CA 0.285 58.244 58.000 -0.067 0.000 1.260 79 F CB 1.018 39.893 39.000 -0.208 0.000 1.095 79 F HN 0.766 nan 8.300 nan 0.000 0.573 80 E N 4.351 123.874 120.200 -1.127 0.000 2.192 80 E HA 0.188 4.538 4.350 0.001 0.000 0.196 80 E C -0.708 175.172 176.600 -1.200 0.000 0.922 80 E CA 0.830 56.735 56.400 -0.825 0.000 0.924 80 E CB 0.218 29.620 29.700 -0.497 0.000 0.911 80 E HN 0.666 nan 8.360 nan 0.000 0.478 81 K N -1.911 117.588 120.400 -1.501 0.000 2.607 81 K HA 0.481 4.802 4.320 0.001 0.000 0.287 81 K C -1.385 174.834 176.600 -0.635 0.000 0.996 81 K CA -0.843 54.870 56.287 -0.956 0.000 0.876 81 K CB 1.381 33.562 32.500 -0.533 0.000 1.496 81 K HN -0.127 nan 8.250 nan 0.000 0.415 82 T N 1.678 116.110 114.554 -0.204 0.000 2.797 82 T HA 0.514 4.865 4.350 0.001 0.000 0.279 82 T C -0.411 174.148 174.700 -0.235 0.000 0.991 82 T CA -0.647 61.371 62.100 -0.137 0.000 0.979 82 T CB 0.422 69.278 68.868 -0.021 0.000 0.943 82 T HN 0.388 nan 8.240 nan 0.000 0.444 83 I N 3.330 123.700 120.570 -0.333 0.000 2.378 83 I HA 0.513 4.684 4.170 0.001 0.000 0.291 83 I C 0.229 176.044 176.117 -0.503 0.000 0.992 83 I CA -0.541 60.464 61.300 -0.492 0.000 1.154 83 I CB 1.656 39.188 38.000 -0.778 0.000 1.315 83 I HN 0.681 nan 8.210 nan 0.000 0.448 84 S N 2.969 118.455 115.700 -0.356 0.000 2.595 84 S HA 0.920 5.391 4.470 0.001 0.000 0.281 84 S C 0.031 174.706 174.600 0.125 0.000 1.117 84 S CA 0.028 58.153 58.200 -0.125 0.000 0.873 84 S CB 2.404 65.576 63.200 -0.047 0.000 1.108 84 S HN 0.995 nan 8.310 nan 0.000 0.477 85 G N 0.170 109.095 108.800 0.208 0.000 3.465 85 G HA2 0.005 3.966 3.960 0.001 0.000 0.219 85 G HA3 0.005 3.966 3.960 0.001 0.000 0.219 85 G C -0.240 174.745 174.900 0.142 0.000 0.984 85 G CA -0.619 44.614 45.100 0.222 0.000 0.864 85 G HN 0.874 nan 8.290 nan 0.000 0.485 86 H N 1.048 120.267 119.070 0.249 0.000 2.871 86 H HA 0.390 4.946 4.556 0.001 0.000 0.355 86 H C 1.377 176.754 175.328 0.081 0.000 1.092 86 H CA 0.918 57.055 56.048 0.148 0.000 1.420 86 H CB 1.140 30.993 29.762 0.152 0.000 1.400 86 H HN 0.130 nan 8.280 nan 0.000 0.604 87 K N 1.875 122.403 120.400 0.214 0.000 2.323 87 K HA 0.180 4.501 4.320 0.001 0.000 0.197 87 K C -0.170 176.483 176.600 0.089 0.000 1.043 87 K CA 0.480 56.838 56.287 0.118 0.000 0.997 87 K CB 0.594 33.148 32.500 0.090 0.000 0.807 87 K HN 0.373 nan 8.250 nan 0.000 0.497 88 L N -1.474 119.801 121.223 0.087 0.000 2.194 88 L HA 0.412 4.752 4.340 0.001 0.000 0.248 88 L C 0.420 177.274 176.870 -0.027 0.000 1.071 88 L CA -1.423 53.429 54.840 0.021 0.000 0.901 88 L CB 0.990 43.053 42.059 0.006 0.000 1.497 88 L HN -0.058 nan 8.230 nan 0.000 0.442 89 G N 0.352 109.105 108.800 -0.077 0.000 2.562 89 G HA2 0.330 4.291 3.960 0.001 0.000 0.233 89 G HA3 0.330 4.291 3.960 0.001 0.000 0.233 89 G C -0.618 174.183 174.900 -0.166 0.000 1.266 89 G CA -0.123 44.910 45.100 -0.111 0.000 0.852 89 G HN 0.345 nan 8.290 nan 0.000 0.581 90 I N 0.604 121.077 120.570 -0.161 0.000 2.404 90 I HA 0.171 4.342 4.170 0.001 0.000 0.293 90 I C 0.860 176.870 176.117 -0.178 0.000 0.992 90 I CA -0.432 60.748 61.300 -0.199 0.000 1.149 90 I CB 2.203 40.110 38.000 -0.156 0.000 1.315 90 I HN 0.458 nan 8.210 nan 0.000 0.446 91 S N 2.389 117.968 115.700 -0.201 0.000 2.503 91 S HA 0.118 4.589 4.470 0.001 0.000 0.215 91 S C -0.004 174.507 174.600 -0.148 0.000 1.003 91 S CA 0.242 58.288 58.200 -0.257 0.000 0.910 91 S CB -0.014 62.886 63.200 -0.498 0.000 0.790 91 S HN 0.700 nan 8.310 nan 0.000 0.514 92 D N -0.562 119.800 120.400 -0.063 0.000 2.654 92 D HA 0.500 5.141 4.640 0.001 0.000 0.231 92 D C -1.749 174.576 176.300 0.041 0.000 1.239 92 D CA -0.254 53.783 54.000 0.062 0.000 0.790 92 D CB 2.240 43.117 40.800 0.129 0.000 1.480 92 D HN -0.070 nan 8.370 nan 0.000 0.442 93 V N 0.763 120.708 119.914 0.051 0.000 2.971 93 V HA 0.964 5.085 4.120 0.001 0.000 0.309 93 V C -1.445 174.692 176.094 0.071 0.000 1.130 93 V CA -0.140 62.174 62.300 0.024 0.000 0.964 93 V CB 1.688 33.469 31.823 -0.071 0.000 1.029 93 V HN 0.842 nan 8.190 nan 0.000 0.427 94 A N 4.450 127.334 122.820 0.106 0.000 2.572 94 A HA 0.870 5.191 4.320 0.001 0.000 0.295 94 A C -1.995 175.778 177.584 0.314 0.000 1.072 94 A CA -0.621 51.574 52.037 0.263 0.000 0.691 94 A CB 1.361 20.591 19.000 0.383 0.000 1.291 94 A HN 0.853 nan 8.150 nan 0.000 0.404 95 W N 1.225 122.729 121.300 0.341 0.000 2.512 95 W HA 0.542 5.203 4.660 0.001 0.000 0.335 95 W C 0.954 177.413 176.519 -0.101 0.000 1.088 95 W CA 0.119 57.561 57.345 0.163 0.000 1.236 95 W CB 1.842 31.369 29.460 0.112 0.000 1.307 95 W HN 0.856 nan 8.180 nan 0.000 0.567 96 S N 0.400 115.885 115.700 -0.358 0.000 2.593 96 S HA 0.098 4.569 4.470 0.001 0.000 0.269 96 S C 0.948 175.454 174.600 -0.157 0.000 1.334 96 S CA -0.346 57.398 58.200 -0.761 0.000 1.015 96 S CB 1.347 64.019 63.200 -0.880 0.000 0.912 96 S HN 0.465 nan 8.310 nan 0.000 0.541 97 S N 1.259 116.883 115.700 -0.127 0.000 2.400 97 S HA -0.130 4.341 4.470 0.001 0.000 0.232 97 S C 1.403 175.990 174.600 -0.022 0.000 1.025 97 S CA 1.507 59.690 58.200 -0.028 0.000 0.993 97 S CB -0.617 62.573 63.200 -0.017 0.000 0.808 97 S HN 0.972 nan 8.310 nan 0.000 0.478 98 D N 0.338 120.719 120.400 -0.031 0.000 2.328 98 D HA 0.118 4.759 4.640 0.001 0.000 0.226 98 D C 0.446 176.769 176.300 0.038 0.000 1.066 98 D CA 0.469 54.469 54.000 -0.001 0.000 0.861 98 D CB -0.467 40.331 40.800 -0.002 0.000 0.912 98 D HN 0.118 nan 8.370 nan 0.000 0.521 99 S N -0.802 114.939 115.700 0.069 0.000 3.270 99 S HA -0.228 4.243 4.470 0.001 0.000 0.293 99 S C 0.960 175.752 174.600 0.320 0.000 1.278 99 S CA 0.955 59.264 58.200 0.183 0.000 1.038 99 S CB -1.611 61.602 63.200 0.021 0.000 1.218 99 S HN 0.451 nan 8.310 nan 0.000 0.659 100 N N 0.257 119.066 118.700 0.181 0.000 2.415 100 N HA 0.269 5.010 4.740 0.001 0.000 0.176 100 N C 0.362 175.947 175.510 0.125 0.000 1.042 100 N CA 0.669 53.804 53.050 0.142 0.000 0.902 100 N CB 0.132 38.663 38.487 0.074 0.000 0.986 100 N HN 0.509 nan 8.380 nan 0.000 0.447 101 L N 0.734 122.014 121.223 0.095 0.000 2.354 101 L HA 0.533 4.874 4.340 0.001 0.000 0.269 101 L C -0.625 176.289 176.870 0.074 0.000 1.005 101 L CA -0.698 54.187 54.840 0.074 0.000 0.819 101 L CB 2.320 44.401 42.059 0.037 0.000 1.311 101 L HN -0.218 nan 8.230 nan 0.000 0.423 102 L N 1.861 123.158 121.223 0.124 0.000 2.341 102 L HA 0.717 5.058 4.340 0.001 0.000 0.267 102 L C -0.771 176.344 176.870 0.408 0.000 1.009 102 L CA -0.853 54.063 54.840 0.126 0.000 0.819 102 L CB 2.573 44.501 42.059 -0.218 0.000 1.323 102 L HN 0.272 nan 8.230 nan 0.000 0.425 103 V N 1.022 121.156 119.914 0.367 0.000 2.735 103 V HA 0.783 4.903 4.120 0.001 0.000 0.310 103 V C -0.624 175.585 176.094 0.192 0.000 1.061 103 V CA -0.131 62.279 62.300 0.184 0.000 0.913 103 V CB 2.293 34.015 31.823 -0.168 0.000 1.005 103 V HN 0.879 nan 8.190 nan 0.000 0.428 104 S N 4.973 120.830 115.700 0.262 0.000 2.568 104 S HA 0.947 5.417 4.470 0.001 0.000 0.293 104 S C -0.516 174.161 174.600 0.129 0.000 1.089 104 S CA -0.328 58.017 58.200 0.242 0.000 0.945 104 S CB 1.964 65.439 63.200 0.459 0.000 1.077 104 S HN 1.702 nan 8.310 nan 0.000 0.485 105 A N 1.104 123.928 122.820 0.007 0.000 2.304 105 A HA 0.829 5.149 4.320 0.001 0.000 0.314 105 A C -0.188 177.292 177.584 -0.172 0.000 1.187 105 A CA -0.665 51.347 52.037 -0.041 0.000 0.810 105 A CB 1.290 20.298 19.000 0.014 0.000 1.183 105 A HN 0.962 nan 8.150 nan 0.000 0.487 106 S N 0.774 116.346 115.700 -0.214 0.000 2.568 106 S HA 0.444 4.915 4.470 0.001 0.000 0.293 106 S C -0.040 174.512 174.600 -0.080 0.000 1.089 106 S CA -0.510 57.511 58.200 -0.299 0.000 0.945 106 S CB 1.305 64.071 63.200 -0.723 0.000 1.077 106 S HN 0.580 nan 8.310 nan 0.000 0.485 107 D N 1.541 121.886 120.400 -0.093 0.000 2.351 107 D HA -0.051 4.589 4.640 0.001 0.000 0.216 107 D C 1.030 177.441 176.300 0.185 0.000 0.968 107 D CA 0.921 54.937 54.000 0.026 0.000 0.899 107 D CB -0.117 40.524 40.800 -0.265 0.000 0.907 107 D HN 0.737 nan 8.370 nan 0.000 0.514 108 D N 0.159 120.616 120.400 0.095 0.000 2.352 108 D HA -0.088 4.553 4.640 0.001 0.000 0.232 108 D C 0.380 176.758 176.300 0.130 0.000 1.055 108 D CA 0.103 54.178 54.000 0.126 0.000 0.891 108 D CB -0.162 40.724 40.800 0.144 0.000 0.897 108 D HN 0.064 nan 8.370 nan 0.000 0.529 109 K N -1.577 118.907 120.400 0.141 0.000 3.512 109 K HA -0.161 4.160 4.320 0.001 0.000 0.309 109 K C 0.085 176.782 176.600 0.161 0.000 1.350 109 K CA 1.313 57.688 56.287 0.146 0.000 0.960 109 K CB -2.625 29.946 32.500 0.117 0.000 1.290 109 K HN 0.565 nan 8.250 nan 0.000 0.454 110 T N -1.191 113.444 114.554 0.134 0.000 2.940 110 T HA 0.737 5.088 4.350 0.001 0.000 0.288 110 T C -0.111 174.644 174.700 0.092 0.000 1.033 110 T CA -1.128 61.027 62.100 0.092 0.000 1.033 110 T CB 1.909 70.815 68.868 0.063 0.000 1.079 110 T HN 0.082 nan 8.240 nan 0.000 0.496 111 L N 0.901 122.079 121.223 -0.075 0.000 2.330 111 L HA 0.681 5.022 4.340 0.001 0.000 0.271 111 L C 0.223 176.996 176.870 -0.161 0.000 1.013 111 L CA -0.763 54.030 54.840 -0.078 0.000 0.816 111 L CB 1.590 43.477 42.059 -0.287 0.000 1.287 111 L HN 0.667 nan 8.230 nan 0.000 0.435 112 K N 1.914 122.240 120.400 -0.123 0.000 2.378 112 K HA 0.649 4.970 4.320 0.001 0.000 0.252 112 K C -1.310 174.952 176.600 -0.564 0.000 0.931 112 K CA -0.491 55.478 56.287 -0.529 0.000 0.794 112 K CB 2.204 34.108 32.500 -0.993 0.000 1.181 112 K HN 0.417 nan 8.250 nan 0.000 0.425 113 I N 2.568 122.793 120.570 -0.575 0.000 2.336 113 I HA 0.322 4.492 4.170 0.001 0.000 0.292 113 I C -0.915 174.952 176.117 -0.417 0.000 0.991 113 I CA -0.642 60.472 61.300 -0.308 0.000 1.227 113 I CB 0.678 38.603 38.000 -0.124 0.000 1.366 113 I HN 0.397 nan 8.210 nan 0.000 0.466 114 W N 4.137 125.424 121.300 -0.021 0.000 2.606 114 W HA 0.339 5.000 4.660 0.001 0.000 0.332 114 W C -0.223 176.271 176.519 -0.042 0.000 1.052 114 W CA -0.640 56.671 57.345 -0.057 0.000 1.223 114 W CB 0.865 30.266 29.460 -0.099 0.000 1.383 114 W HN 0.372 nan 8.180 nan 0.000 0.524 115 D N 1.298 121.810 120.400 0.185 0.000 2.336 115 D HA 0.156 4.796 4.640 0.001 0.000 0.249 115 D C 0.828 177.167 176.300 0.065 0.000 1.213 115 D CA 0.002 54.062 54.000 0.101 0.000 0.870 115 D CB 1.375 42.211 40.800 0.060 0.000 1.076 115 D HN 0.184 nan 8.370 nan 0.000 0.483 116 V N 3.293 123.222 119.914 0.025 0.000 2.287 116 V HA -0.266 3.854 4.120 0.001 0.000 0.248 116 V C 2.449 178.471 176.094 -0.120 0.000 1.053 116 V CA 2.119 64.376 62.300 -0.071 0.000 1.027 116 V CB -0.866 30.947 31.823 -0.018 0.000 0.646 116 V HN 0.777 nan 8.190 nan 0.000 0.447 117 S N 0.980 116.642 115.700 -0.064 0.000 2.383 117 S HA -0.182 4.289 4.470 0.001 0.000 0.227 117 S C 2.049 176.602 174.600 -0.078 0.000 1.026 117 S CA 1.750 59.902 58.200 -0.079 0.000 0.981 117 S CB -0.513 62.675 63.200 -0.020 0.000 0.818 117 S HN 0.739 nan 8.310 nan 0.000 0.472 118 S N -0.004 115.670 115.700 -0.043 0.000 2.470 118 S HA 0.452 4.923 4.470 0.001 0.000 0.222 118 S C 1.780 176.359 174.600 -0.036 0.000 1.024 118 S CA 0.750 58.931 58.200 -0.032 0.000 0.931 118 S CB -0.519 62.678 63.200 -0.004 0.000 0.791 118 S HN 1.591 nan 8.310 nan 0.000 0.513 119 G N 1.324 110.105 108.800 -0.032 0.000 2.176 119 G HA2 -0.234 3.727 3.960 0.001 0.000 0.253 119 G HA3 -0.234 3.727 3.960 0.001 0.000 0.253 119 G C -0.044 174.941 174.900 0.142 0.000 0.979 119 G CA 0.235 45.318 45.100 -0.028 0.000 0.641 119 G HN 0.576 nan 8.290 nan 0.000 0.530 120 K N 0.081 120.566 120.400 0.141 0.000 2.218 120 K HA 0.413 4.734 4.320 0.001 0.000 0.276 120 K C 0.557 177.272 176.600 0.192 0.000 1.022 120 K CA -0.170 56.209 56.287 0.153 0.000 0.946 120 K CB 1.576 34.108 32.500 0.054 0.000 1.000 120 K HN 0.297 nan 8.250 nan 0.000 0.468 121 C N 5.482 124.813 119.300 0.053 0.000 2.555 121 C HA 0.164 4.625 4.460 0.001 0.000 0.385 121 C C 1.765 176.598 174.990 -0.262 0.000 1.296 121 C CA -0.520 58.262 59.018 -0.393 0.000 1.757 121 C CB -1.585 25.726 27.740 -0.714 0.000 2.445 121 C HN 0.818 nan 8.230 nan 0.000 0.571 122 L N 4.296 125.367 121.223 -0.252 0.000 2.127 122 L HA 0.203 4.544 4.340 0.001 0.000 0.203 122 L C 1.060 177.825 176.870 -0.174 0.000 1.080 122 L CA 1.062 55.811 54.840 -0.151 0.000 0.768 122 L CB -0.430 41.580 42.059 -0.082 0.000 0.924 122 L HN 0.616 nan 8.230 nan 0.000 0.444 123 K N -0.092 120.155 120.400 -0.256 0.000 2.527 123 K HA 0.419 4.739 4.320 0.001 0.000 0.260 123 K C -1.153 175.249 176.600 -0.330 0.000 0.937 123 K CA -0.344 55.806 56.287 -0.229 0.000 0.826 123 K CB 2.392 34.794 32.500 -0.163 0.000 1.359 123 K HN -0.276 nan 8.250 nan 0.000 0.434 124 T N 2.436 116.829 114.554 -0.268 0.000 2.770 124 T HA 0.431 4.782 4.350 0.001 0.000 0.283 124 T C 0.063 174.617 174.700 -0.243 0.000 0.988 124 T CA -0.645 61.286 62.100 -0.282 0.000 0.957 124 T CB 0.544 69.274 68.868 -0.229 0.000 0.930 124 T HN 0.244 nan 8.240 nan 0.000 0.443 125 L N 4.375 125.376 121.223 -0.369 0.000 2.259 125 L HA 0.461 4.802 4.340 0.001 0.000 0.288 125 L C 0.395 177.028 176.870 -0.395 0.000 1.051 125 L CA -0.526 53.959 54.840 -0.592 0.000 0.824 125 L CB 0.387 41.633 42.059 -1.354 0.000 1.206 125 L HN 0.388 nan 8.230 nan 0.000 0.429 126 K N 2.159 122.549 120.400 -0.016 0.000 2.221 126 K HA 0.718 5.039 4.320 0.001 0.000 0.258 126 K C 0.478 177.291 176.600 0.355 0.000 0.944 126 K CA -0.305 56.066 56.287 0.139 0.000 0.823 126 K CB 2.459 35.004 32.500 0.076 0.000 1.113 126 K HN 0.735 nan 8.250 nan 0.000 0.431 127 G N 1.191 110.167 108.800 0.294 0.000 3.859 127 G HA2 -0.109 3.852 3.960 0.001 0.000 0.198 127 G HA3 -0.109 3.852 3.960 0.001 0.000 0.198 127 G C -0.291 174.659 174.900 0.082 0.000 0.972 127 G CA -0.516 44.681 45.100 0.161 0.000 0.882 127 G HN 0.557 nan 8.290 nan 0.000 0.364 128 H N 1.849 121.066 119.070 0.246 0.000 2.972 128 H HA 0.304 4.861 4.556 0.001 0.000 0.343 128 H C 1.472 176.852 175.328 0.088 0.000 1.054 128 H CA 1.260 57.402 56.048 0.156 0.000 1.412 128 H CB 1.568 31.445 29.762 0.192 0.000 1.385 128 H HN 0.384 nan 8.280 nan 0.000 0.600 129 S N 1.714 117.526 115.700 0.187 0.000 2.557 129 S HA 0.070 4.541 4.470 0.001 0.000 0.223 129 S C 0.624 175.235 174.600 0.018 0.000 0.969 129 S CA -0.416 57.832 58.200 0.080 0.000 0.927 129 S CB 0.281 63.508 63.200 0.046 0.000 0.806 129 S HN 0.595 nan 8.310 nan 0.000 0.489 130 N N -0.288 118.427 118.700 0.025 0.000 3.277 130 N HA 0.314 5.055 4.740 0.001 0.000 0.278 130 N C -1.871 173.595 175.510 -0.074 0.000 1.544 130 N CA -0.855 52.107 53.050 -0.148 0.000 0.869 130 N CB 0.251 38.644 38.487 -0.156 0.000 1.584 130 N HN 0.033 nan 8.380 nan 0.000 0.564 131 Y N 0.161 120.450 120.300 -0.017 0.000 2.895 131 Y HA 0.057 4.607 4.550 0.001 0.000 0.334 131 Y C 0.664 176.560 175.900 -0.008 0.000 1.261 131 Y CA -0.231 57.819 58.100 -0.083 0.000 1.560 131 Y CB -0.257 38.004 38.460 -0.331 0.000 1.253 131 Y HN 0.004 nan 8.280 nan 0.000 0.582 132 V N 5.457 125.458 119.914 0.145 0.000 2.432 132 V HA 0.026 4.147 4.120 0.001 0.000 0.271 132 V C 0.390 176.581 176.094 0.163 0.000 1.046 132 V CA -0.230 62.112 62.300 0.070 0.000 0.945 132 V CB 0.497 32.347 31.823 0.046 0.000 0.992 132 V HN 0.848 nan 8.190 nan 0.000 0.471 133 F N 4.144 124.130 119.950 0.060 0.000 2.602 133 F HA 0.319 4.846 4.527 0.001 0.000 0.284 133 F C 0.898 176.767 175.800 0.115 0.000 1.111 133 F CA -0.141 57.928 58.000 0.115 0.000 1.405 133 F CB 0.704 39.856 39.000 0.253 0.000 1.121 133 F HN 0.622 nan 8.300 nan 0.000 0.603 134 C N -0.325 119.109 119.300 0.224 0.000 3.170 134 C HA 0.777 5.238 4.460 0.001 0.000 0.319 134 C C -0.637 174.464 174.990 0.184 0.000 1.260 134 C CA -1.336 57.801 59.018 0.199 0.000 1.374 134 C CB 0.799 28.702 27.740 0.271 0.000 1.739 134 C HN 0.540 nan 8.230 nan 0.000 0.479 135 C N 1.003 120.421 119.300 0.197 0.000 3.285 135 C HA 0.926 5.387 4.460 0.001 0.000 0.325 135 C C -1.266 173.858 174.990 0.223 0.000 1.304 135 C CA -0.444 58.676 59.018 0.171 0.000 1.319 135 C CB 0.699 28.495 27.740 0.094 0.000 1.640 135 C HN 1.219 nan 8.230 nan 0.000 0.477 136 N N -0.608 118.221 118.700 0.216 0.000 2.710 136 N HA 0.583 5.324 4.740 0.001 0.000 0.257 136 N C -1.603 174.110 175.510 0.338 0.000 1.140 136 N CA -0.417 52.840 53.050 0.344 0.000 0.953 136 N CB 1.264 40.019 38.487 0.447 0.000 1.664 136 N HN 0.674 nan 8.380 nan 0.000 0.497 137 F N 1.435 121.591 119.950 0.344 0.000 2.382 137 F HA 0.268 4.796 4.527 0.001 0.000 0.331 137 F C 1.201 177.110 175.800 0.182 0.000 1.121 137 F CA -0.452 57.700 58.000 0.254 0.000 1.183 137 F CB 0.532 39.632 39.000 0.167 0.000 1.207 137 F HN 0.489 nan 8.300 nan 0.000 0.555 138 N N 2.548 121.180 118.700 -0.114 0.000 2.399 138 N HA 0.124 4.865 4.740 0.001 0.000 0.250 138 N C -2.350 173.081 175.510 -0.132 0.000 1.272 138 N CA -1.771 50.885 53.050 -0.656 0.000 0.928 138 N CB -0.215 37.405 38.487 -1.444 0.000 1.158 138 N HN 0.151 nan 8.380 nan 0.000 0.463 139 P HA -0.148 nan 4.420 nan 0.000 0.216 139 P C 0.985 178.262 177.300 -0.037 0.000 1.153 139 P CA 1.888 64.970 63.100 -0.029 0.000 0.858 139 P CB 0.127 31.806 31.700 -0.035 0.000 0.789 140 Q N -1.198 118.556 119.800 -0.076 0.000 2.170 140 Q HA -0.035 4.306 4.340 0.001 0.000 0.203 140 Q C 1.068 177.058 176.000 -0.016 0.000 0.976 140 Q CA 1.306 57.081 55.803 -0.047 0.000 0.858 140 Q CB -0.692 28.011 28.738 -0.059 0.000 0.907 140 Q HN 0.010 nan 8.270 nan 0.000 0.433 141 S N 0.137 115.844 115.700 0.012 0.000 3.490 141 S HA -0.151 4.319 4.470 0.001 0.000 0.301 141 S C 0.717 175.424 174.600 0.179 0.000 1.233 141 S CA 0.720 58.999 58.200 0.132 0.000 0.914 141 S CB -1.687 61.479 63.200 -0.057 0.000 1.047 141 S HN 0.769 nan 8.310 nan 0.000 0.602 142 N N 0.837 119.595 118.700 0.096 0.000 2.373 142 N HA 0.110 4.851 4.740 0.001 0.000 0.181 142 N C 0.290 175.870 175.510 0.118 0.000 1.082 142 N CA 0.256 53.364 53.050 0.097 0.000 0.885 142 N CB 0.092 38.605 38.487 0.044 0.000 0.977 142 N HN 0.567 nan 8.380 nan 0.000 0.462 143 L N 0.563 121.848 121.223 0.103 0.000 2.354 143 L HA 0.590 4.931 4.340 0.001 0.000 0.264 143 L C -0.602 176.365 176.870 0.163 0.000 1.008 143 L CA -0.965 53.952 54.840 0.127 0.000 0.819 143 L CB 2.442 44.555 42.059 0.090 0.000 1.339 143 L HN -0.158 nan 8.230 nan 0.000 0.420 144 I N 1.497 122.190 120.570 0.205 0.000 2.509 144 I HA 0.437 4.608 4.170 0.001 0.000 0.293 144 I C -0.719 175.648 176.117 0.417 0.000 1.020 144 I CA -0.824 60.574 61.300 0.164 0.000 1.088 144 I CB 2.588 40.501 38.000 -0.145 0.000 1.267 144 I HN 0.195 nan 8.210 nan 0.000 0.430 145 V N 5.712 125.864 119.914 0.396 0.000 2.483 145 V HA 0.702 4.823 4.120 0.001 0.000 0.295 145 V C -0.181 176.060 176.094 0.244 0.000 1.035 145 V CA 0.010 62.444 62.300 0.224 0.000 0.896 145 V CB 1.936 33.655 31.823 -0.172 0.000 0.986 145 V HN 0.881 nan 8.190 nan 0.000 0.447 146 S N 4.345 120.239 115.700 0.323 0.000 2.570 146 S HA 0.928 5.398 4.470 0.001 0.000 0.286 146 S C -0.336 174.427 174.600 0.271 0.000 1.099 146 S CA -0.242 58.167 58.200 0.349 0.000 0.913 146 S CB 1.890 65.446 63.200 0.592 0.000 1.085 146 S HN 1.332 nan 8.310 nan 0.000 0.480 147 G N -0.082 108.825 108.800 0.178 0.000 2.524 147 G HA2 0.659 4.620 3.960 0.001 0.000 0.310 147 G HA3 0.659 4.620 3.960 0.001 0.000 0.310 147 G C -1.063 173.845 174.900 0.014 0.000 1.279 147 G CA -0.682 44.484 45.100 0.109 0.000 0.974 147 G HN 0.968 nan 8.290 nan 0.000 0.484 148 S N 0.250 115.916 115.700 -0.057 0.000 2.627 148 S HA 0.539 5.010 4.470 0.001 0.000 0.283 148 S C 0.242 174.900 174.600 0.098 0.000 1.127 148 S CA -0.587 57.569 58.200 -0.072 0.000 0.863 148 S CB 1.050 63.942 63.200 -0.513 0.000 1.121 148 S HN 0.323 nan 8.310 nan 0.000 0.479 149 F N 2.009 121.915 119.950 -0.073 0.000 2.408 149 F HA -0.002 4.525 4.527 0.001 0.000 0.300 149 F C 1.981 177.723 175.800 -0.097 0.000 1.090 149 F CA 1.439 59.376 58.000 -0.104 0.000 1.427 149 F CB -0.281 38.679 39.000 -0.067 0.000 1.070 149 F HN 0.757 nan 8.300 nan 0.000 0.549 150 D N -0.307 120.148 120.400 0.092 0.000 2.371 150 D HA -0.153 4.488 4.640 0.001 0.000 0.234 150 D C 0.558 176.886 176.300 0.046 0.000 1.049 150 D CA 0.696 54.734 54.000 0.063 0.000 0.907 150 D CB -0.755 40.114 40.800 0.114 0.000 0.891 150 D HN 0.505 nan 8.370 nan 0.000 0.531 151 E N -1.630 118.581 120.200 0.018 0.000 3.916 151 E HA -0.210 4.141 4.350 0.001 0.000 0.331 151 E C -0.313 176.330 176.600 0.070 0.000 0.729 151 E CA 0.930 57.345 56.400 0.025 0.000 1.222 151 E CB -2.027 27.681 29.700 0.013 0.000 1.633 151 E HN 0.534 nan 8.360 nan 0.000 0.437 152 S N -0.238 115.515 115.700 0.089 0.000 2.651 152 S HA 0.665 5.136 4.470 0.001 0.000 0.291 152 S C 0.020 174.684 174.600 0.107 0.000 1.141 152 S CA -0.772 57.471 58.200 0.073 0.000 1.027 152 S CB 2.504 65.748 63.200 0.075 0.000 1.043 152 S HN 0.072 nan 8.310 nan 0.000 0.530 153 V N 2.537 122.425 119.914 -0.043 0.000 2.435 153 V HA 0.538 4.659 4.120 0.001 0.000 0.290 153 V C 0.107 176.118 176.094 -0.138 0.000 1.030 153 V CA -0.674 61.579 62.300 -0.079 0.000 0.881 153 V CB 1.279 32.909 31.823 -0.320 0.000 0.983 153 V HN 0.885 nan 8.190 nan 0.000 0.445 154 R N 4.414 124.891 120.500 -0.039 0.000 2.637 154 R HA 0.708 5.049 4.340 0.001 0.000 0.291 154 R C -1.230 174.895 176.300 -0.293 0.000 0.963 154 R CA -0.732 55.174 56.100 -0.323 0.000 0.901 154 R CB 2.391 32.310 30.300 -0.634 0.000 1.160 154 R HN 0.577 nan 8.270 nan 0.000 0.457 155 I N 2.195 122.507 120.570 -0.431 0.000 2.389 155 I HA 0.346 4.517 4.170 0.001 0.000 0.288 155 I C -1.003 174.945 176.117 -0.282 0.000 0.999 155 I CA -0.585 60.607 61.300 -0.180 0.000 1.129 155 I CB 1.117 39.082 38.000 -0.059 0.000 1.288 155 I HN 0.373 nan 8.210 nan 0.000 0.444 156 W N 3.978 125.291 121.300 0.021 0.000 2.689 156 W HA 0.382 5.042 4.660 0.001 0.000 0.340 156 W C -0.256 176.272 176.519 0.015 0.000 1.060 156 W CA -0.648 56.696 57.345 -0.002 0.000 1.218 156 W CB 0.816 30.262 29.460 -0.025 0.000 1.410 156 W HN 0.342 nan 8.180 nan 0.000 0.528 157 D N 0.982 121.525 120.400 0.239 0.000 2.317 157 D HA 0.168 4.809 4.640 0.001 0.000 0.252 157 D C 0.779 177.171 176.300 0.154 0.000 1.174 157 D CA -0.009 54.084 54.000 0.156 0.000 0.866 157 D CB 1.556 42.418 40.800 0.104 0.000 1.127 157 D HN 0.182 nan 8.370 nan 0.000 0.467 158 V N 4.213 124.213 119.914 0.144 0.000 2.343 158 V HA -0.213 3.907 4.120 0.001 0.000 0.247 158 V C 2.151 178.306 176.094 0.102 0.000 1.051 158 V CA 1.412 63.798 62.300 0.142 0.000 1.036 158 V CB -0.448 31.520 31.823 0.241 0.000 0.654 158 V HN 0.526 nan 8.190 nan 0.000 0.451 159 K N 0.885 121.338 120.400 0.088 0.000 2.002 159 K HA -0.126 4.195 4.320 0.001 0.000 0.209 159 K C 2.278 178.906 176.600 0.046 0.000 1.048 159 K CA 2.115 58.439 56.287 0.061 0.000 0.930 159 K CB -1.080 31.451 32.500 0.051 0.000 0.714 159 K HN 0.701 nan 8.250 nan 0.000 0.438 160 T N -4.176 110.410 114.554 0.053 0.000 3.057 160 T HA 0.207 4.557 4.350 0.001 0.000 0.254 160 T C 1.482 176.212 174.700 0.049 0.000 1.094 160 T CA 0.649 62.775 62.100 0.044 0.000 1.088 160 T CB 0.189 69.084 68.868 0.045 0.000 0.934 160 T HN 0.304 nan 8.240 nan 0.000 0.497 161 G N 1.817 110.660 108.800 0.071 0.000 2.189 161 G HA2 -0.245 3.715 3.960 0.001 0.000 0.267 161 G HA3 -0.245 3.715 3.960 0.001 0.000 0.267 161 G C 0.049 175.073 174.900 0.206 0.000 0.975 161 G CA 0.170 45.320 45.100 0.083 0.000 0.644 161 G HN 0.602 nan 8.290 nan 0.000 0.537 162 K N 0.170 120.677 120.400 0.178 0.000 2.270 162 K HA 0.394 4.715 4.320 0.001 0.000 0.276 162 K C 0.657 177.368 176.600 0.186 0.000 1.023 162 K CA -0.707 55.680 56.287 0.167 0.000 0.955 162 K CB 1.068 33.609 32.500 0.069 0.000 0.975 162 K HN 0.336 nan 8.250 nan 0.000 0.471 163 C N 5.104 124.418 119.300 0.024 0.000 2.555 163 C HA 0.177 4.637 4.460 0.001 0.000 0.385 163 C C 1.938 176.756 174.990 -0.287 0.000 1.296 163 C CA -0.504 58.245 59.018 -0.447 0.000 1.757 163 C CB -1.639 25.545 27.740 -0.926 0.000 2.445 163 C HN 0.791 nan 8.230 nan 0.000 0.571 164 L N 4.013 125.083 121.223 -0.255 0.000 2.168 164 L HA 0.202 4.543 4.340 0.001 0.000 0.203 164 L C 1.072 177.832 176.870 -0.183 0.000 1.078 164 L CA 1.055 55.805 54.840 -0.150 0.000 0.780 164 L CB -0.342 41.674 42.059 -0.071 0.000 0.939 164 L HN 0.624 nan 8.230 nan 0.000 0.451 165 K N -0.460 119.784 120.400 -0.259 0.000 2.498 165 K HA 0.413 4.733 4.320 0.001 0.000 0.254 165 K C -1.168 175.228 176.600 -0.340 0.000 0.933 165 K CA -0.435 55.706 56.287 -0.242 0.000 0.806 165 K CB 2.451 34.846 32.500 -0.174 0.000 1.301 165 K HN -0.264 nan 8.250 nan 0.000 0.432 166 T N 3.033 117.414 114.554 -0.288 0.000 2.772 166 T HA 0.380 4.731 4.350 0.001 0.000 0.288 166 T C -0.175 174.382 174.700 -0.238 0.000 0.994 166 T CA -0.672 61.257 62.100 -0.286 0.000 0.951 166 T CB 0.272 68.991 68.868 -0.248 0.000 0.933 166 T HN 0.246 nan 8.240 nan 0.000 0.447 167 L N 5.608 126.650 121.223 -0.301 0.000 2.289 167 L HA 0.400 4.741 4.340 0.001 0.000 0.285 167 L C -1.826 174.889 176.870 -0.259 0.000 1.049 167 L CA -2.383 52.236 54.840 -0.369 0.000 0.804 167 L CB 0.972 42.555 42.059 -0.792 0.000 1.195 167 L HN 0.342 nan 8.230 nan 0.000 0.428 168 P HA 0.104 nan 4.420 nan 0.000 0.237 168 P C 0.358 177.649 177.300 -0.016 0.000 1.788 168 P CA -0.101 62.967 63.100 -0.054 0.000 1.061 168 P CB 0.797 32.491 31.700 -0.010 0.000 1.967 169 A N 1.634 124.400 122.820 -0.090 0.000 1.930 169 A HA 0.008 4.329 4.320 0.001 0.000 0.215 169 A C 0.876 178.302 177.584 -0.263 0.000 1.176 169 A CA 1.122 53.109 52.037 -0.084 0.000 0.632 169 A CB -0.362 18.511 19.000 -0.212 0.000 0.819 169 A HN 0.435 nan 8.150 nan 0.000 0.445 170 H N -2.237 116.890 119.070 0.094 0.000 2.990 170 H HA 0.338 4.895 4.556 0.001 0.000 0.343 170 H C -0.371 174.963 175.328 0.010 0.000 1.270 170 H CA 0.135 56.215 56.048 0.054 0.000 1.118 170 H CB 1.393 31.172 29.762 0.028 0.000 1.861 170 H HN 0.211 nan 8.280 nan 0.000 0.544 171 S N 0.246 116.025 115.700 0.132 0.000 2.601 171 S HA 0.295 4.766 4.470 0.001 0.000 0.244 171 S C -0.214 174.391 174.600 0.008 0.000 1.001 171 S CA -0.359 57.870 58.200 0.047 0.000 0.984 171 S CB 0.159 63.376 63.200 0.028 0.000 0.842 171 S HN 0.473 nan 8.310 nan 0.000 0.474 172 D N 0.532 120.928 120.400 -0.005 0.000 2.710 172 D HA 0.357 4.998 4.640 0.001 0.000 0.276 172 D C -3.269 172.914 176.300 -0.196 0.000 1.267 172 D CA -1.381 52.554 54.000 -0.108 0.000 0.772 172 D CB 1.404 42.156 40.800 -0.081 0.000 1.299 172 D HN -0.144 nan 8.370 nan 0.000 0.421 173 P HA -0.032 nan 4.420 nan 0.000 0.263 173 P C -0.322 176.746 177.300 -0.387 0.000 1.168 173 P CA 0.108 62.813 63.100 -0.658 0.000 0.759 173 P CB 0.454 31.170 31.700 -1.640 0.000 0.782 174 V N 3.420 123.186 119.914 -0.246 0.000 2.455 174 V HA 0.045 4.166 4.120 0.001 0.000 0.273 174 V C 1.501 177.537 176.094 -0.097 0.000 1.045 174 V CA 0.664 62.873 62.300 -0.151 0.000 0.976 174 V CB 0.581 32.400 31.823 -0.006 0.000 0.993 174 V HN 0.684 nan 8.190 nan 0.000 0.475 175 S N 3.160 118.810 115.700 -0.083 0.000 2.470 175 S HA 0.499 4.970 4.470 0.001 0.000 0.222 175 S C 0.643 175.402 174.600 0.264 0.000 1.024 175 S CA 0.375 58.618 58.200 0.073 0.000 0.931 175 S CB 0.365 63.572 63.200 0.011 0.000 0.791 175 S HN 1.238 nan 8.310 nan 0.000 0.513 176 A N 0.678 123.549 122.820 0.084 0.000 2.589 176 A HA 0.675 4.996 4.320 0.001 0.000 0.296 176 A C -1.107 176.484 177.584 0.012 0.000 1.062 176 A CA -0.455 51.602 52.037 0.033 0.000 0.686 176 A CB 1.469 20.343 19.000 -0.210 0.000 1.282 176 A HN 1.126 nan 8.150 nan 0.000 0.404 177 V N -0.439 119.512 119.914 0.061 0.000 2.851 177 V HA 0.912 5.033 4.120 0.001 0.000 0.307 177 V C -1.001 175.182 176.094 0.148 0.000 1.129 177 V CA -0.519 61.814 62.300 0.056 0.000 0.932 177 V CB 1.382 33.230 31.823 0.041 0.000 1.024 177 V HN 1.621 nan 8.190 nan 0.000 0.426 178 H N 3.123 122.185 119.070 -0.012 0.000 3.029 178 H HA 0.709 5.266 4.556 0.001 0.000 0.358 178 H C -1.915 173.537 175.328 0.207 0.000 1.129 178 H CA -0.701 55.430 56.048 0.139 0.000 1.230 178 H CB 1.758 31.614 29.762 0.156 0.000 1.827 178 H HN 0.669 nan 8.280 nan 0.000 0.530 179 F N 3.387 123.274 119.950 -0.105 0.000 2.375 179 F HA 0.194 4.722 4.527 0.001 0.000 0.333 179 F C 1.249 176.872 175.800 -0.295 0.000 1.104 179 F CA -0.342 57.615 58.000 -0.071 0.000 1.149 179 F CB 0.635 39.608 39.000 -0.045 0.000 1.190 179 F HN 0.686 nan 8.300 nan 0.000 0.533 180 N N 2.658 121.229 118.700 -0.215 0.000 2.285 180 N HA 0.025 4.765 4.740 0.001 0.000 0.262 180 N C 1.012 176.392 175.510 -0.216 0.000 1.299 180 N CA -0.351 52.320 53.050 -0.631 0.000 0.930 180 N CB 0.126 37.852 38.487 -1.270 0.000 1.157 180 N HN 0.707 nan 8.380 nan 0.000 0.532 181 R N -1.448 118.939 120.500 -0.188 0.000 2.159 181 R HA -0.144 4.197 4.340 0.001 0.000 0.237 181 R C -0.227 176.037 176.300 -0.061 0.000 1.131 181 R CA 1.935 57.991 56.100 -0.074 0.000 0.982 181 R CB -0.677 29.584 30.300 -0.065 0.000 0.868 181 R HN 0.718 nan 8.270 nan 0.000 0.453 182 D N -1.613 118.738 120.400 -0.082 0.000 2.479 182 D HA 0.171 4.811 4.640 0.001 0.000 0.218 182 D C 1.003 177.268 176.300 -0.059 0.000 1.177 182 D CA 0.181 54.145 54.000 -0.059 0.000 0.830 182 D CB 0.680 41.451 40.800 -0.048 0.000 1.014 182 D HN 0.336 nan 8.370 nan 0.000 0.503 183 G N 0.667 109.433 108.800 -0.056 0.000 2.184 183 G HA2 -0.390 3.571 3.960 0.001 0.000 0.264 183 G HA3 -0.390 3.571 3.960 0.001 0.000 0.264 183 G C 1.280 176.244 174.900 0.106 0.000 0.975 183 G CA 0.946 46.019 45.100 -0.045 0.000 0.642 183 G HN 0.724 nan 8.290 nan 0.000 0.536 184 S N -0.835 114.898 115.700 0.055 0.000 2.461 184 S HA 0.478 4.949 4.470 0.001 0.000 0.228 184 S C 0.967 175.640 174.600 0.122 0.000 1.005 184 S CA 0.831 59.075 58.200 0.074 0.000 0.942 184 S CB 0.156 63.372 63.200 0.026 0.000 0.776 184 S HN 0.655 nan 8.310 nan 0.000 0.514 185 L N 0.808 122.093 121.223 0.103 0.000 2.341 185 L HA 0.661 5.002 4.340 0.001 0.000 0.267 185 L C -0.818 176.193 176.870 0.235 0.000 1.009 185 L CA -0.984 53.940 54.840 0.140 0.000 0.819 185 L CB 1.982 44.062 42.059 0.036 0.000 1.323 185 L HN 0.114 nan 8.230 nan 0.000 0.425 186 I N 1.728 122.460 120.570 0.269 0.000 2.509 186 I HA 0.456 4.627 4.170 0.001 0.000 0.293 186 I C -0.706 175.605 176.117 0.324 0.000 1.020 186 I CA -0.837 60.568 61.300 0.176 0.000 1.088 186 I CB 2.561 40.497 38.000 -0.107 0.000 1.267 186 I HN 0.211 nan 8.210 nan 0.000 0.430 187 V N 5.705 125.707 119.914 0.147 0.000 2.513 187 V HA 0.704 4.825 4.120 0.001 0.000 0.299 187 V C -0.185 175.922 176.094 0.022 0.000 1.035 187 V CA -0.022 62.212 62.300 -0.110 0.000 0.889 187 V CB 2.010 33.399 31.823 -0.723 0.000 0.988 187 V HN 0.883 nan 8.190 nan 0.000 0.440 188 S N 4.368 120.160 115.700 0.154 0.000 2.599 188 S HA 0.913 5.384 4.470 0.001 0.000 0.294 188 S C -0.557 174.097 174.600 0.090 0.000 1.094 188 S CA -0.218 58.092 58.200 0.184 0.000 0.931 188 S CB 1.980 65.433 63.200 0.421 0.000 1.093 188 S HN 1.409 nan 8.310 nan 0.000 0.488 189 S N 0.288 115.927 115.700 -0.101 0.000 2.595 189 S HA 0.887 5.358 4.470 0.001 0.000 0.281 189 S C -0.699 173.622 174.600 -0.466 0.000 1.117 189 S CA -0.695 57.353 58.200 -0.254 0.000 0.873 189 S CB 1.511 64.591 63.200 -0.201 0.000 1.108 189 S HN 1.386 nan 8.310 nan 0.000 0.477 190 S N -0.452 114.961 115.700 -0.480 0.000 2.547 190 S HA 0.497 4.967 4.470 0.001 0.000 0.270 190 S C -0.608 173.851 174.600 -0.234 0.000 1.150 190 S CA -0.608 57.329 58.200 -0.438 0.000 0.850 190 S CB 0.562 63.284 63.200 -0.798 0.000 1.118 190 S HN 0.658 nan 8.310 nan 0.000 0.461 191 Y N 1.812 121.928 120.300 -0.306 0.000 2.465 191 Y HA -0.108 4.443 4.550 0.001 0.000 0.289 191 Y C 2.146 177.949 175.900 -0.163 0.000 1.150 191 Y CA 1.838 59.799 58.100 -0.231 0.000 1.293 191 Y CB -0.291 37.999 38.460 -0.282 0.000 0.977 191 Y HN 0.814 nan 8.280 nan 0.000 0.556 192 D N -1.371 119.022 120.400 -0.012 0.000 2.384 192 D HA -0.044 4.597 4.640 0.001 0.000 0.222 192 D C 1.954 178.244 176.300 -0.017 0.000 0.976 192 D CA 1.165 55.166 54.000 0.003 0.000 0.915 192 D CB -0.478 40.355 40.800 0.055 0.000 0.896 192 D HN 0.343 nan 8.370 nan 0.000 0.523 193 G N -0.604 108.158 108.800 -0.062 0.000 2.176 193 G HA2 -0.218 3.743 3.960 0.001 0.000 0.232 193 G HA3 -0.218 3.743 3.960 0.001 0.000 0.232 193 G C 0.044 174.901 174.900 -0.071 0.000 0.986 193 G CA 0.213 45.270 45.100 -0.072 0.000 0.643 193 G HN 0.409 nan 8.290 nan 0.000 0.522 194 L N 0.154 121.355 121.223 -0.037 0.000 2.344 194 L HA 0.728 5.069 4.340 0.001 0.000 0.272 194 L C 0.579 177.438 176.870 -0.018 0.000 1.035 194 L CA -1.020 53.812 54.840 -0.013 0.000 0.807 194 L CB 1.940 44.056 42.059 0.095 0.000 1.237 194 L HN 0.291 nan 8.230 nan 0.000 0.442 195 C N 3.003 122.250 119.300 -0.089 0.000 2.379 195 C HA 0.638 5.099 4.460 0.001 0.000 0.323 195 C C -0.305 174.617 174.990 -0.114 0.000 1.262 195 C CA -0.533 58.429 59.018 -0.093 0.000 1.581 195 C CB 0.987 28.596 27.740 -0.218 0.000 2.221 195 C HN 0.844 nan 8.230 nan 0.000 0.497 196 R N 5.598 126.061 120.500 -0.062 0.000 2.686 196 R HA 0.639 4.980 4.340 0.001 0.000 0.286 196 R C -1.079 174.997 176.300 -0.374 0.000 0.969 196 R CA -0.710 55.209 56.100 -0.300 0.000 0.898 196 R CB 1.783 31.809 30.300 -0.457 0.000 1.183 196 R HN 0.631 nan 8.270 nan 0.000 0.456 197 I N 2.082 122.351 120.570 -0.501 0.000 2.377 197 I HA 0.356 4.527 4.170 0.001 0.000 0.293 197 I C -0.639 175.220 176.117 -0.431 0.000 0.987 197 I CA -0.741 60.364 61.300 -0.325 0.000 1.185 197 I CB 0.996 38.855 38.000 -0.235 0.000 1.341 197 I HN 0.487 nan 8.210 nan 0.000 0.455 198 W N 3.337 124.631 121.300 -0.011 0.000 2.736 198 W HA 0.344 5.005 4.660 0.002 0.000 0.335 198 W C -0.083 176.453 176.519 0.028 0.000 1.059 198 W CA -0.652 56.689 57.345 -0.008 0.000 1.226 198 W CB 0.902 30.341 29.460 -0.034 0.000 1.416 198 W HN 0.423 nan 8.180 nan 0.000 0.505 199 D N 1.028 121.577 120.400 0.249 0.000 2.338 199 D HA 0.130 4.771 4.640 0.001 0.000 0.255 199 D C 1.130 177.544 176.300 0.190 0.000 1.237 199 D CA 0.507 54.613 54.000 0.178 0.000 0.883 199 D CB 1.229 42.102 40.800 0.122 0.000 1.087 199 D HN 0.322 nan 8.370 nan 0.000 0.485 200 T N 2.920 117.587 114.554 0.189 0.000 2.665 200 T HA -0.221 4.130 4.350 0.001 0.000 0.268 200 T C 1.878 176.661 174.700 0.138 0.000 1.035 200 T CA 1.585 63.806 62.100 0.201 0.000 1.151 200 T CB -0.288 68.760 68.868 0.300 0.000 0.862 200 T HN 0.586 nan 8.240 nan 0.000 0.438 201 A N 1.534 124.420 122.820 0.110 0.000 1.902 201 A HA -0.099 4.222 4.320 0.001 0.000 0.217 201 A C 2.522 180.142 177.584 0.060 0.000 1.181 201 A CA 2.256 54.338 52.037 0.074 0.000 0.623 201 A CB -0.632 18.403 19.000 0.058 0.000 0.818 201 A HN 0.618 nan 8.150 nan 0.000 0.443 202 S N -2.955 112.787 115.700 0.071 0.000 2.502 202 S HA 0.398 4.869 4.470 0.001 0.000 0.215 202 S C 1.492 176.133 174.600 0.069 0.000 1.009 202 S CA 1.155 59.391 58.200 0.060 0.000 0.908 202 S CB 0.013 63.248 63.200 0.059 0.000 0.801 202 S HN 1.944 nan 8.310 nan 0.000 0.505 203 G N 1.176 110.036 108.800 0.099 0.000 2.168 203 G HA2 -0.229 3.732 3.960 0.001 0.000 0.263 203 G HA3 -0.229 3.732 3.960 0.001 0.000 0.263 203 G C -0.114 174.944 174.900 0.264 0.000 0.977 203 G CA 0.268 45.437 45.100 0.114 0.000 0.659 203 G HN 0.544 nan 8.290 nan 0.000 0.533 204 Q N -0.397 119.538 119.800 0.225 0.000 2.293 204 Q HA 0.408 4.749 4.340 0.001 0.000 0.251 204 Q C 0.681 176.790 176.000 0.181 0.000 0.930 204 Q CA -0.525 55.399 55.803 0.201 0.000 0.893 204 Q CB 1.455 30.245 28.738 0.087 0.000 1.215 204 Q HN 0.448 nan 8.270 nan 0.000 0.425 205 C N 4.450 123.729 119.300 -0.035 0.000 2.555 205 C HA 0.213 4.674 4.460 0.001 0.000 0.385 205 C C 1.717 176.527 174.990 -0.300 0.000 1.296 205 C CA -0.283 58.418 59.018 -0.529 0.000 1.757 205 C CB -1.325 25.885 27.740 -0.882 0.000 2.445 205 C HN 0.873 nan 8.230 nan 0.000 0.571 206 L N 3.237 124.295 121.223 -0.274 0.000 2.249 206 L HA 0.237 4.578 4.340 0.001 0.000 0.207 206 L C 0.706 177.494 176.870 -0.137 0.000 1.090 206 L CA 0.893 55.655 54.840 -0.129 0.000 0.802 206 L CB -0.237 41.801 42.059 -0.034 0.000 0.947 206 L HN 0.552 nan 8.230 nan 0.000 0.453 207 K N -0.713 119.551 120.400 -0.226 0.000 2.561 207 K HA 0.343 4.664 4.320 0.001 0.000 0.254 207 K C -1.319 175.120 176.600 -0.269 0.000 0.942 207 K CA -0.174 56.012 56.287 -0.168 0.000 0.818 207 K CB 1.913 34.395 32.500 -0.030 0.000 1.306 207 K HN -0.299 nan 8.250 nan 0.000 0.435 208 T N 3.984 118.406 114.554 -0.221 0.000 2.792 208 T HA 0.479 4.830 4.350 0.001 0.000 0.280 208 T C -0.590 173.993 174.700 -0.195 0.000 0.990 208 T CA -0.592 61.373 62.100 -0.226 0.000 0.960 208 T CB 0.476 69.222 68.868 -0.203 0.000 0.939 208 T HN 0.340 nan 8.240 nan 0.000 0.439 209 L N 4.551 125.629 121.223 -0.242 0.000 2.264 209 L HA 0.558 4.899 4.340 0.001 0.000 0.289 209 L C -0.314 176.384 176.870 -0.287 0.000 1.044 209 L CA -0.628 54.012 54.840 -0.334 0.000 0.807 209 L CB 0.701 42.415 42.059 -0.575 0.000 1.192 209 L HN 0.499 nan 8.230 nan 0.000 0.425 210 I N 2.318 122.750 120.570 -0.230 0.000 2.404 210 I HA 0.360 4.530 4.170 0.001 0.000 0.293 210 I C -0.394 175.652 176.117 -0.118 0.000 0.992 210 I CA -0.707 60.505 61.300 -0.146 0.000 1.149 210 I CB 1.895 39.843 38.000 -0.087 0.000 1.315 210 I HN 0.477 nan 8.210 nan 0.000 0.446 214 N N 1.147 119.842 118.700 -0.008 0.000 2.727 214 N HA -0.098 4.643 4.740 0.001 0.000 0.249 214 N C -2.540 172.950 175.510 -0.034 0.000 1.048 214 N CA 0.737 53.774 53.050 -0.022 0.000 0.714 214 N CB -0.360 38.114 38.487 -0.021 0.000 0.959 214 N HN 0.234 nan 8.380 nan 0.000 0.544 215 P HA 0.266 nan 4.420 nan 0.000 0.272 215 P C -2.571 174.667 177.300 -0.104 0.000 1.223 215 P CA -0.982 62.082 63.100 -0.060 0.000 0.784 215 P CB 0.092 31.763 31.700 -0.049 0.000 0.923 216 P HA -0.015 nan 4.420 nan 0.000 0.264 216 P C -0.471 176.644 177.300 -0.308 0.000 1.183 216 P CA 0.363 63.282 63.100 -0.301 0.000 0.763 216 P CB 0.141 31.535 31.700 -0.510 0.000 0.807 217 V N 3.205 122.940 119.914 -0.298 0.000 2.348 217 V HA 0.097 4.218 4.120 0.001 0.000 0.270 217 V C 1.308 177.236 176.094 -0.277 0.000 1.037 217 V CA 0.333 62.502 62.300 -0.218 0.000 0.872 217 V CB 0.620 32.346 31.823 -0.161 0.000 1.002 217 V HN 0.658 nan 8.190 nan 0.000 0.464 218 S N 3.665 119.250 115.700 -0.192 0.000 2.517 218 S HA 0.322 4.792 4.470 0.001 0.000 0.214 218 S C -0.128 174.524 174.600 0.086 0.000 0.991 218 S CA -0.074 58.044 58.200 -0.138 0.000 0.906 218 S CB 0.145 63.279 63.200 -0.110 0.000 0.789 218 S HN 0.619 nan 8.310 nan 0.000 0.513 219 F N -0.201 119.697 119.950 -0.087 0.000 2.688 219 F HA 0.657 5.185 4.527 0.001 0.000 0.308 219 F C -1.851 173.933 175.800 -0.027 0.000 1.117 219 F CA -0.870 57.092 58.000 -0.063 0.000 0.976 219 F CB 1.583 40.536 39.000 -0.077 0.000 1.291 219 F HN -0.088 nan 8.300 nan 0.000 0.439 220 V N 4.859 124.121 119.914 -1.087 0.000 3.077 220 V HA 0.750 4.870 4.120 0.001 0.000 0.299 220 V C -1.946 173.606 176.094 -0.903 0.000 1.276 220 V CA -0.465 61.426 62.300 -0.682 0.000 0.993 220 V CB 2.439 34.059 31.823 -0.339 0.000 1.076 220 V HN 1.022 nan 8.190 nan 0.000 0.434 221 K N 3.914 124.082 120.400 -0.388 0.000 2.578 221 K HA 0.508 4.829 4.320 0.001 0.000 0.269 221 K C -1.747 174.931 176.600 0.130 0.000 0.941 221 K CA -0.735 55.426 56.287 -0.209 0.000 0.847 221 K CB 1.438 33.767 32.500 -0.285 0.000 1.397 221 K HN 0.336 nan 8.250 nan 0.000 0.422 222 F N 2.001 122.209 119.950 0.430 0.000 2.545 222 F HA 0.091 4.619 4.527 0.001 0.000 0.348 222 F C 1.302 177.218 175.800 0.192 0.000 1.163 222 F CA 0.537 58.744 58.000 0.345 0.000 1.331 222 F CB 0.929 40.116 39.000 0.310 0.000 1.138 222 F HN 0.652 nan 8.300 nan 0.000 0.602 223 S N 2.281 118.100 115.700 0.198 0.000 2.593 223 S HA 0.189 4.659 4.470 0.001 0.000 0.269 223 S C -1.911 172.550 174.600 -0.232 0.000 1.334 223 S CA -1.053 56.795 58.200 -0.587 0.000 1.015 223 S CB 0.947 63.996 63.200 -0.251 0.000 0.912 223 S HN 0.386 nan 8.310 nan 0.000 0.541 224 P HA -0.160 nan 4.420 nan 0.000 0.216 224 P C 1.078 178.347 177.300 -0.052 0.000 1.150 224 P CA 1.465 64.511 63.100 -0.089 0.000 0.843 224 P CB -0.223 31.434 31.700 -0.072 0.000 0.787 225 N N -0.966 117.688 118.700 -0.076 0.000 2.461 225 N HA 0.012 4.753 4.740 0.001 0.000 0.188 225 N C 1.285 176.737 175.510 -0.097 0.000 1.134 225 N CA 0.982 53.984 53.050 -0.079 0.000 0.878 225 N CB -1.344 37.091 38.487 -0.087 0.000 0.972 225 N HN 0.164 nan 8.380 nan 0.000 0.456 226 G N 0.579 109.350 108.800 -0.047 0.000 2.186 226 G HA2 -0.397 3.563 3.960 0.001 0.000 0.266 226 G HA3 -0.397 3.563 3.960 0.001 0.000 0.266 226 G C 0.952 175.928 174.900 0.127 0.000 0.982 226 G CA 0.937 46.039 45.100 0.004 0.000 0.670 226 G HN 0.535 nan 8.290 nan 0.000 0.533 227 K N -1.343 118.968 120.400 -0.149 0.000 2.305 227 K HA 0.178 4.499 4.320 0.001 0.000 0.199 227 K C 0.191 176.636 176.600 -0.258 0.000 1.047 227 K CA 0.732 56.786 56.287 -0.388 0.000 0.976 227 K CB 0.231 32.230 32.500 -0.836 0.000 0.765 227 K HN 0.512 nan 8.250 nan 0.000 0.474 228 Y N 0.371 120.920 120.300 0.415 0.000 2.570 228 Y HA 0.428 4.978 4.550 0.001 0.000 0.345 228 Y C 0.004 176.238 175.900 0.557 0.000 1.014 228 Y CA -2.252 56.126 58.100 0.464 0.000 1.063 228 Y CB 0.956 39.629 38.460 0.356 0.000 1.272 228 Y HN -0.135 nan 8.280 nan 0.000 0.477 229 I N 0.730 121.705 120.570 0.676 0.000 2.474 229 I HA 0.661 4.832 4.170 0.001 0.000 0.294 229 I C -1.392 175.011 176.117 0.477 0.000 1.005 229 I CA -1.144 60.400 61.300 0.407 0.000 1.113 229 I CB 1.916 39.950 38.000 0.057 0.000 1.289 229 I HN 0.441 nan 8.210 nan 0.000 0.436 230 L N 6.165 127.648 121.223 0.434 0.000 2.257 230 L HA 0.813 5.154 4.340 0.001 0.000 0.290 230 L C -0.224 176.784 176.870 0.230 0.000 1.044 230 L CA -0.074 54.953 54.840 0.311 0.000 0.810 230 L CB 0.831 42.980 42.059 0.150 0.000 1.193 230 L HN 0.866 nan 8.230 nan 0.000 0.425 231 A N 4.633 127.605 122.820 0.253 0.000 2.343 231 A HA 0.909 5.229 4.320 0.001 0.000 0.316 231 A C -0.613 177.086 177.584 0.192 0.000 1.104 231 A CA -0.216 51.939 52.037 0.196 0.000 0.768 231 A CB 1.235 20.357 19.000 0.204 0.000 1.213 231 A HN 0.969 nan 8.150 nan 0.000 0.456 232 A N 1.958 124.888 122.820 0.184 0.000 2.305 232 A HA 0.790 5.110 4.320 0.001 0.000 0.322 232 A C 0.383 178.006 177.584 0.064 0.000 1.187 232 A CA 0.057 52.181 52.037 0.145 0.000 0.825 232 A CB 0.305 19.419 19.000 0.189 0.000 1.164 232 A HN 1.415 nan 8.150 nan 0.000 0.498 233 T N -0.045 114.531 114.554 0.037 0.000 2.908 233 T HA 0.542 4.893 4.350 0.001 0.000 0.290 233 T C 0.159 174.825 174.700 -0.057 0.000 1.034 233 T CA -0.697 61.386 62.100 -0.028 0.000 1.010 233 T CB 1.007 69.871 68.868 -0.007 0.000 1.068 233 T HN 0.378 nan 8.240 nan 0.000 0.481 234 L N 2.201 123.358 121.223 -0.109 0.000 2.930 234 L HA 0.195 4.536 4.340 0.001 0.000 0.250 234 L C 0.242 177.059 176.870 -0.087 0.000 1.320 234 L CA 0.079 54.853 54.840 -0.110 0.000 1.163 234 L CB -0.887 41.080 42.059 -0.155 0.000 1.542 234 L HN 0.782 nan 8.230 nan 0.000 0.428 235 D N -1.845 118.509 120.400 -0.077 0.000 2.908 235 D HA 0.017 4.658 4.640 0.001 0.000 0.361 235 D C 0.069 176.311 176.300 -0.096 0.000 1.416 235 D CA -0.605 53.351 54.000 -0.073 0.000 0.796 235 D CB -0.253 40.518 40.800 -0.048 0.000 1.185 235 D HN 0.096 nan 8.370 nan 0.000 0.451 236 N N -0.096 118.506 118.700 -0.163 0.000 2.735 236 N HA -0.136 4.605 4.740 0.001 0.000 0.248 236 N C -0.888 174.500 175.510 -0.203 0.000 1.083 236 N CA 1.147 53.998 53.050 -0.332 0.000 0.703 236 N CB -1.855 36.471 38.487 -0.268 0.000 1.005 236 N HN 0.398 nan 8.380 nan 0.000 0.550 237 T N 0.798 115.328 114.554 -0.039 0.000 2.921 237 T HA 0.610 4.960 4.350 0.001 0.000 0.297 237 T C 0.231 174.987 174.700 0.092 0.000 1.013 237 T CA -0.562 61.574 62.100 0.059 0.000 0.990 237 T CB 2.323 71.192 68.868 0.002 0.000 1.023 237 T HN 0.079 nan 8.240 nan 0.000 0.447 238 L N 2.949 124.199 121.223 0.045 0.000 2.317 238 L HA 0.629 4.970 4.340 0.001 0.000 0.281 238 L C -0.031 176.841 176.870 0.004 0.000 1.024 238 L CA -0.754 54.086 54.840 -0.000 0.000 0.810 238 L CB 1.553 43.498 42.059 -0.190 0.000 1.240 238 L HN 0.401 nan 8.230 nan 0.000 0.427 239 K N 3.144 123.571 120.400 0.046 0.000 2.427 239 K HA 0.519 4.839 4.320 0.001 0.000 0.252 239 K C -1.499 175.103 176.600 0.003 0.000 0.931 239 K CA -0.849 55.385 56.287 -0.088 0.000 0.793 239 K CB 2.835 35.213 32.500 -0.202 0.000 1.211 239 K HN 0.239 nan 8.250 nan 0.000 0.426 240 L N 3.255 124.427 121.223 -0.086 0.000 2.265 240 L HA 0.444 4.785 4.340 0.001 0.000 0.289 240 L C -1.714 175.094 176.870 -0.103 0.000 1.033 240 L CA -0.049 54.822 54.840 0.051 0.000 0.814 240 L CB 0.312 42.434 42.059 0.105 0.000 1.203 240 L HN 0.520 nan 8.230 nan 0.000 0.423 241 W N 3.933 125.330 121.300 0.161 0.000 2.529 241 W HA 0.311 4.971 4.660 0.001 0.000 0.321 241 W C -0.088 176.601 176.519 0.283 0.000 1.047 241 W CA -0.557 56.887 57.345 0.166 0.000 1.216 241 W CB 1.235 30.795 29.460 0.166 0.000 1.357 241 W HN 0.434 nan 8.180 nan 0.000 0.489 242 D N 3.184 123.854 120.400 0.449 0.000 2.359 242 D HA -0.059 4.582 4.640 0.001 0.000 0.250 242 D C 0.746 177.225 176.300 0.299 0.000 1.264 242 D CA -0.030 54.194 54.000 0.372 0.000 0.911 242 D CB 0.471 41.418 40.800 0.246 0.000 1.056 242 D HN 0.488 nan 8.370 nan 0.000 0.499 243 Y N 2.035 122.512 120.300 0.295 0.000 2.314 243 Y HA -0.095 4.456 4.550 0.002 0.000 0.293 243 Y C 2.219 178.180 175.900 0.101 0.000 1.129 243 Y CA 0.882 59.078 58.100 0.160 0.000 1.201 243 Y CB -0.778 37.739 38.460 0.095 0.000 0.999 243 Y HN 0.307 nan 8.280 nan 0.000 0.541 244 S N 0.410 115.939 115.700 -0.284 0.000 2.402 244 S HA -0.131 4.339 4.470 0.001 0.000 0.229 244 S C 1.651 176.240 174.600 -0.017 0.000 1.021 244 S CA 1.048 59.174 58.200 -0.124 0.000 0.974 244 S CB -0.371 62.689 63.200 -0.232 0.000 0.800 244 S HN 0.576 nan 8.310 nan 0.000 0.484 245 K N 0.570 120.976 120.400 0.010 0.000 2.361 245 K HA 0.252 4.573 4.320 0.001 0.000 0.196 245 K C 1.151 177.810 176.600 0.099 0.000 1.039 245 K CA 0.391 56.711 56.287 0.054 0.000 1.001 245 K CB -0.286 32.253 32.500 0.065 0.000 0.795 245 K HN 0.537 nan 8.250 nan 0.000 0.495 246 G N 2.761 111.647 108.800 0.144 0.000 2.246 246 G HA2 -0.314 3.647 3.960 0.001 0.000 0.273 246 G HA3 -0.314 3.647 3.960 0.001 0.000 0.273 246 G C -0.321 174.798 174.900 0.365 0.000 1.055 246 G CA 0.553 45.763 45.100 0.183 0.000 0.851 246 G HN 0.288 nan 8.290 nan 0.000 0.500 247 K N -0.266 120.383 120.400 0.414 0.000 2.413 247 K HA 0.533 4.854 4.320 0.001 0.000 0.257 247 K C 0.271 176.958 176.600 0.144 0.000 0.946 247 K CA -0.812 55.641 56.287 0.277 0.000 0.823 247 K CB 1.095 33.672 32.500 0.128 0.000 1.109 247 K HN 0.329 nan 8.250 nan 0.000 0.427 248 C N 6.717 125.833 119.300 -0.307 0.000 2.555 248 C HA 0.275 4.735 4.460 0.001 0.000 0.385 248 C C 1.347 176.084 174.990 -0.422 0.000 1.296 248 C CA -0.496 58.017 59.018 -0.842 0.000 1.757 248 C CB -1.360 25.613 27.740 -1.278 0.000 2.445 248 C HN 1.037 nan 8.230 nan 0.000 0.571 249 L N 4.341 125.353 121.223 -0.351 0.000 2.253 249 L HA 0.251 4.592 4.340 0.001 0.000 0.205 249 L C 0.946 177.641 176.870 -0.292 0.000 1.078 249 L CA 0.988 55.675 54.840 -0.255 0.000 0.805 249 L CB -0.339 41.581 42.059 -0.233 0.000 0.963 249 L HN 0.571 nan 8.230 nan 0.000 0.459 250 K N 0.145 120.322 120.400 -0.371 0.000 2.527 250 K HA 0.459 4.780 4.320 0.001 0.000 0.260 250 K C -0.796 175.417 176.600 -0.644 0.000 0.937 250 K CA -0.318 55.674 56.287 -0.492 0.000 0.826 250 K CB 2.317 34.515 32.500 -0.504 0.000 1.359 250 K HN -0.095 nan 8.250 nan 0.000 0.434 251 T N -0.920 113.184 114.554 -0.749 0.000 2.861 251 T HA 0.694 5.045 4.350 0.001 0.000 0.287 251 T C -1.172 173.003 174.700 -0.873 0.000 1.003 251 T CA -0.603 61.098 62.100 -0.665 0.000 0.977 251 T CB 0.514 69.165 68.868 -0.362 0.000 0.996 251 T HN 0.373 nan 8.240 nan 0.000 0.448 252 Y N 2.106 122.139 120.300 -0.445 0.000 2.331 252 Y HA 0.633 5.184 4.550 0.001 0.000 0.334 252 Y C 0.922 176.527 175.900 -0.492 0.000 0.960 252 Y CA -0.720 56.907 58.100 -0.789 0.000 1.130 252 Y CB 2.201 39.679 38.460 -1.636 0.000 1.164 252 Y HN 1.070 nan 8.280 nan 0.000 0.458 253 T N -1.607 112.991 114.554 0.073 0.000 2.812 253 T HA 0.768 5.118 4.350 0.001 0.000 0.294 253 T C 0.529 175.560 174.700 0.553 0.000 1.159 253 T CA -0.373 61.921 62.100 0.324 0.000 1.008 253 T CB 1.768 70.719 68.868 0.138 0.000 1.289 253 T HN 1.062 nan 8.240 nan 0.000 0.514 254 G N 0.496 109.529 108.800 0.389 0.000 2.380 254 G HA2 -0.072 3.889 3.960 0.001 0.000 0.197 254 G HA3 -0.072 3.889 3.960 0.001 0.000 0.197 254 G C 0.195 175.161 174.900 0.110 0.000 1.001 254 G CA 0.229 45.498 45.100 0.281 0.000 0.668 254 G HN 1.399 nan 8.290 nan 0.000 0.483 255 H N 0.594 119.474 119.070 -0.317 0.000 2.490 255 H HA 0.814 5.371 4.556 0.001 0.000 0.354 255 H C -0.226 174.959 175.328 -0.239 0.000 1.365 255 H CA -0.108 55.489 56.048 -0.751 0.000 1.413 255 H CB 0.956 30.116 29.762 -1.002 0.000 1.631 255 H HN 0.174 nan 8.280 nan 0.000 0.607 256 K N 0.536 120.766 120.400 -0.283 0.000 2.339 256 K HA 0.255 4.575 4.320 0.001 0.000 0.264 256 K C -1.236 175.240 176.600 -0.206 0.000 0.986 256 K CA -0.457 55.703 56.287 -0.211 0.000 0.866 256 K CB 0.382 32.855 32.500 -0.046 0.000 1.103 256 K HN 0.706 nan 8.250 nan 0.000 0.441 257 N N 3.349 121.898 118.700 -0.252 0.000 2.751 257 N HA 0.161 4.902 4.740 0.001 0.000 0.238 257 N C -1.062 174.389 175.510 -0.098 0.000 1.351 257 N CA -0.111 52.865 53.050 -0.124 0.000 0.751 257 N CB 0.771 39.186 38.487 -0.119 0.000 1.342 257 N HN 0.743 nan 8.380 nan 0.000 0.540 258 E N 0.489 120.654 120.200 -0.059 0.000 2.539 258 E HA 0.255 4.606 4.350 0.001 0.000 0.215 258 E C 0.570 177.119 176.600 -0.086 0.000 0.965 258 E CA 0.273 56.631 56.400 -0.070 0.000 1.019 258 E CB 0.933 30.597 29.700 -0.060 0.000 1.059 258 E HN 0.375 nan 8.360 nan 0.000 0.496 259 K N -0.624 119.714 120.400 -0.104 0.000 2.424 259 K HA 0.174 4.495 4.320 0.001 0.000 0.200 259 K C -0.206 176.163 176.600 -0.385 0.000 1.279 259 K CA 0.269 56.375 56.287 -0.301 0.000 0.918 259 K CB 0.774 32.970 32.500 -0.506 0.000 1.287 259 K HN -0.091 nan 8.250 nan 0.000 0.502 260 Y N 0.141 120.481 120.300 0.067 0.000 2.487 260 Y HA 0.246 4.797 4.550 0.001 0.000 0.337 260 Y C -0.024 175.935 175.900 0.098 0.000 1.076 260 Y CA -1.379 56.785 58.100 0.106 0.000 1.115 260 Y CB 1.180 39.689 38.460 0.081 0.000 1.235 260 Y HN -0.067 nan 8.280 nan 0.000 0.468 261 C N 4.572 124.075 119.300 0.338 0.000 2.311 261 C HA 0.360 4.821 4.460 0.001 0.000 0.357 261 C C 0.374 175.398 174.990 0.057 0.000 1.086 261 C CA -0.886 58.265 59.018 0.223 0.000 1.486 261 C CB -2.673 25.326 27.740 0.431 0.000 1.974 261 C HN 0.449 nan 8.230 nan 0.000 0.508 262 I N 3.272 123.864 120.570 0.036 0.000 2.365 262 I HA 0.304 4.474 4.170 0.001 0.000 0.291 262 I C 0.271 176.243 176.117 -0.243 0.000 1.004 262 I CA -0.155 61.135 61.300 -0.017 0.000 1.311 262 I CB 0.649 38.694 38.000 0.074 0.000 1.401 262 I HN 0.410 nan 8.210 nan 0.000 0.491 263 F N 4.269 124.013 119.950 -0.342 0.000 2.444 263 F HA 0.464 4.992 4.527 0.001 0.000 0.331 263 F C 0.809 176.127 175.800 -0.804 0.000 1.167 263 F CA 0.015 57.465 58.000 -0.915 0.000 1.262 263 F CB 0.603 39.290 39.000 -0.521 0.000 1.196 263 F HN 0.463 nan 8.300 nan 0.000 0.583 264 A N 1.937 124.180 122.820 -0.961 0.000 2.515 264 A HA 0.732 5.053 4.320 0.001 0.000 0.296 264 A C -1.179 176.357 177.584 -0.080 0.000 1.094 264 A CA -0.887 50.959 52.037 -0.317 0.000 0.718 264 A CB 1.507 20.402 19.000 -0.176 0.000 1.307 264 A HN 0.731 nan 8.150 nan 0.000 0.408 265 N N -0.202 118.482 118.700 -0.027 0.000 2.357 265 N HA 0.516 5.256 4.740 0.001 0.000 0.284 265 N C -1.827 173.675 175.510 -0.013 0.000 1.236 265 N CA -0.251 52.858 53.050 0.099 0.000 0.774 265 N CB 1.585 40.157 38.487 0.142 0.000 1.534 265 N HN 0.468 nan 8.380 nan 0.000 0.478 266 F N 0.667 120.712 119.950 0.157 0.000 2.391 266 F HA 0.224 4.752 4.527 0.001 0.000 0.359 266 F C 1.218 177.111 175.800 0.154 0.000 1.122 266 F CA -0.479 57.609 58.000 0.147 0.000 1.120 266 F CB 1.243 40.339 39.000 0.160 0.000 1.142 266 F HN 0.212 nan 8.300 nan 0.000 0.483 267 S N 3.041 118.925 115.700 0.306 0.000 2.465 267 S HA 0.399 4.870 4.470 0.001 0.000 0.279 267 S C 0.550 175.255 174.600 0.176 0.000 1.201 267 S CA -0.608 57.761 58.200 0.282 0.000 1.053 267 S CB 0.678 64.129 63.200 0.419 0.000 0.953 267 S HN 0.591 nan 8.310 nan 0.000 0.488 268 V N 2.703 122.706 119.914 0.148 0.000 3.502 268 V HA 0.188 4.309 4.120 0.001 0.000 0.288 268 V C 1.670 177.791 176.094 0.044 0.000 1.461 268 V CA 0.618 62.962 62.300 0.074 0.000 1.029 268 V CB -0.548 31.333 31.823 0.097 0.000 0.843 268 V HN 0.832 nan 8.190 nan 0.000 0.438 269 T N -1.811 112.794 114.554 0.085 0.000 2.951 269 T HA 0.314 4.665 4.350 0.001 0.000 0.268 269 T C 1.269 175.999 174.700 0.050 0.000 1.073 269 T CA 1.428 63.575 62.100 0.078 0.000 1.134 269 T CB -0.007 68.931 68.868 0.118 0.000 0.884 269 T HN 0.793 nan 8.240 nan 0.000 0.479 270 G N 0.734 109.558 108.800 0.040 0.000 3.244 270 G HA2 0.568 4.528 3.960 0.001 0.000 0.197 270 G HA3 0.568 4.528 3.960 0.001 0.000 0.197 270 G C 0.397 175.204 174.900 -0.155 0.000 1.531 270 G CA -0.258 44.848 45.100 0.010 0.000 0.747 270 G HN 0.554 nan 8.290 nan 0.000 0.763 271 G N 0.326 108.959 108.800 -0.279 0.000 2.554 271 G HA2 0.411 4.372 3.960 0.001 0.000 0.238 271 G HA3 0.411 4.372 3.960 0.001 0.000 0.238 271 G C -0.279 173.787 174.900 -1.390 0.000 1.259 271 G CA -0.287 44.241 45.100 -0.953 0.000 0.843 271 G HN 0.213 nan 8.290 nan 0.000 0.582 272 K N 1.612 121.389 120.400 -1.038 0.000 2.250 272 K HA 0.157 4.478 4.320 0.001 0.000 0.285 272 K C -0.693 175.659 176.600 -0.414 0.000 1.097 272 K CA 0.145 56.107 56.287 -0.542 0.000 0.913 272 K CB 0.559 32.938 32.500 -0.202 0.000 1.179 272 K HN 0.550 nan 8.250 nan 0.000 0.462 273 W N 2.702 124.080 121.300 0.130 0.000 2.762 273 W HA 0.513 5.174 4.660 0.002 0.000 0.355 273 W C 0.113 176.640 176.519 0.013 0.000 1.124 273 W CA -1.226 56.173 57.345 0.090 0.000 1.141 273 W CB 0.872 30.387 29.460 0.091 0.000 1.432 273 W HN 0.086 nan 8.180 nan 0.000 0.586 274 I N 2.281 122.983 120.570 0.220 0.000 2.404 274 I HA 0.409 4.580 4.170 0.001 0.000 0.293 274 I C -0.514 175.704 176.117 0.167 0.000 0.992 274 I CA -1.085 60.181 61.300 -0.058 0.000 1.149 274 I CB 1.186 38.831 38.000 -0.592 0.000 1.315 274 I HN 0.120 nan 8.210 nan 0.000 0.446 275 V N 4.728 124.688 119.914 0.077 0.000 2.604 275 V HA 0.650 4.771 4.120 0.001 0.000 0.305 275 V C -0.066 176.071 176.094 0.071 0.000 1.043 275 V CA -0.455 61.882 62.300 0.062 0.000 0.888 275 V CB 1.990 33.807 31.823 -0.009 0.000 0.995 275 V HN 0.854 nan 8.190 nan 0.000 0.429 276 S N 2.338 118.109 115.700 0.120 0.000 2.541 276 S HA 0.769 5.240 4.470 0.001 0.000 0.271 276 S C 0.037 174.685 174.600 0.079 0.000 1.133 276 S CA 0.054 58.311 58.200 0.096 0.000 0.876 276 S CB 1.800 65.092 63.200 0.153 0.000 1.105 276 S HN 1.177 nan 8.310 nan 0.000 0.470 277 G N 1.177 110.017 108.800 0.067 0.000 2.651 277 G HA2 0.546 4.506 3.960 0.001 0.000 0.260 277 G HA3 0.546 4.506 3.960 0.001 0.000 0.260 277 G C -0.410 174.586 174.900 0.159 0.000 1.216 277 G CA -0.107 45.044 45.100 0.084 0.000 0.913 277 G HN 0.957 nan 8.290 nan 0.000 0.535 278 S N -1.870 113.919 115.700 0.148 0.000 2.547 278 S HA 0.258 4.729 4.470 0.001 0.000 0.270 278 S C 0.275 174.943 174.600 0.113 0.000 1.150 278 S CA -0.534 57.762 58.200 0.160 0.000 0.850 278 S CB 1.667 64.987 63.200 0.200 0.000 1.118 278 S HN 0.597 nan 8.310 nan 0.000 0.461 279 E N 0.867 121.126 120.200 0.100 0.000 2.516 279 E HA -0.046 4.304 4.350 0.001 0.000 0.199 279 E C 0.201 176.856 176.600 0.091 0.000 1.069 279 E CA 0.747 57.209 56.400 0.103 0.000 0.876 279 E CB 0.026 29.808 29.700 0.137 0.000 0.843 279 E HN 0.626 nan 8.360 nan 0.000 0.530 280 D N -0.476 119.989 120.400 0.107 0.000 2.358 280 D HA -0.029 4.611 4.640 0.001 0.000 0.224 280 D C -0.172 176.196 176.300 0.113 0.000 1.123 280 D CA -0.243 53.825 54.000 0.113 0.000 0.833 280 D CB -0.098 40.784 40.800 0.137 0.000 0.946 280 D HN -0.123 nan 8.370 nan 0.000 0.505 281 N N -0.641 118.121 118.700 0.103 0.000 2.828 281 N HA -0.167 4.574 4.740 0.001 0.000 0.248 281 N C -0.656 174.926 175.510 0.121 0.000 1.044 281 N CA 0.554 53.664 53.050 0.101 0.000 0.851 281 N CB -1.710 36.836 38.487 0.097 0.000 1.136 281 N HN 0.429 nan 8.380 nan 0.000 0.572 282 L N 0.024 121.322 121.223 0.126 0.000 2.334 282 L HA 0.618 4.959 4.340 0.001 0.000 0.270 282 L C 0.523 177.415 176.870 0.038 0.000 1.018 282 L CA -1.156 53.703 54.840 0.032 0.000 0.811 282 L CB 1.741 43.748 42.059 -0.087 0.000 1.271 282 L HN -0.241 nan 8.230 nan 0.000 0.443 283 V N 1.553 121.370 119.914 -0.161 0.000 2.432 283 V HA 0.248 4.369 4.120 0.001 0.000 0.275 283 V C -0.663 175.212 176.094 -0.364 0.000 1.043 283 V CA -0.365 61.808 62.300 -0.212 0.000 0.925 283 V CB 0.775 32.342 31.823 -0.426 0.000 0.985 283 V HN 0.387 nan 8.190 nan 0.000 0.466 284 Y N 4.908 124.961 120.300 -0.412 0.000 2.323 284 Y HA 0.645 5.196 4.550 0.001 0.000 0.331 284 Y C 0.295 175.752 175.900 -0.738 0.000 1.092 284 Y CA -0.562 57.107 58.100 -0.718 0.000 1.150 284 Y CB 1.576 39.382 38.460 -1.091 0.000 1.200 284 Y HN 0.444 nan 8.280 nan 0.000 0.472 285 I N 3.220 123.377 120.570 -0.689 0.000 2.466 285 I HA 0.269 4.439 4.170 0.001 0.000 0.289 285 I C -1.115 174.747 176.117 -0.425 0.000 1.026 285 I CA -0.730 60.298 61.300 -0.453 0.000 1.078 285 I CB 1.455 39.157 38.000 -0.497 0.000 1.249 285 I HN 0.465 nan 8.210 nan 0.000 0.429 286 W N 3.795 125.054 121.300 -0.068 0.000 2.689 286 W HA 0.308 4.968 4.660 0.001 0.000 0.340 286 W C 0.057 176.712 176.519 0.226 0.000 1.060 286 W CA -0.640 56.736 57.345 0.051 0.000 1.218 286 W CB 1.734 31.242 29.460 0.081 0.000 1.410 286 W HN 0.441 nan 8.180 nan 0.000 0.528 287 N N 2.939 121.968 118.700 0.548 0.000 2.452 287 N HA -0.040 4.701 4.740 0.001 0.000 0.266 287 N C 0.765 176.564 175.510 0.481 0.000 1.209 287 N CA 0.226 53.639 53.050 0.606 0.000 0.929 287 N CB 1.056 39.819 38.487 0.459 0.000 1.063 287 N HN 0.561 nan 8.380 nan 0.000 0.472 288 L N 3.733 125.177 121.223 0.368 0.000 2.042 288 L HA -0.224 4.116 4.340 0.001 0.000 0.210 288 L C 2.001 179.066 176.870 0.325 0.000 1.076 288 L CA 1.449 56.472 54.840 0.306 0.000 0.749 288 L CB -0.009 42.165 42.059 0.192 0.000 0.893 288 L HN 0.602 nan 8.230 nan 0.000 0.432 289 Q N -0.981 118.944 119.800 0.208 0.000 2.123 289 Q HA -0.103 4.238 4.340 0.001 0.000 0.196 289 Q C 2.217 178.278 176.000 0.102 0.000 0.958 289 Q CA 1.993 57.869 55.803 0.123 0.000 0.841 289 Q CB -0.427 28.362 28.738 0.085 0.000 0.915 289 Q HN 0.675 nan 8.270 nan 0.000 0.455 290 T N -2.530 112.112 114.554 0.148 0.000 3.067 290 T HA 0.116 4.467 4.350 0.001 0.000 0.257 290 T C 0.663 175.429 174.700 0.109 0.000 1.105 290 T CA 0.438 62.605 62.100 0.111 0.000 1.104 290 T CB 0.172 69.117 68.868 0.127 0.000 0.925 290 T HN 0.290 nan 8.240 nan 0.000 0.498 291 K N 0.432 120.947 120.400 0.193 0.000 3.529 291 K HA -0.167 4.154 4.320 0.001 0.000 0.313 291 K C -0.402 176.417 176.600 0.364 0.000 1.316 291 K CA 1.181 57.586 56.287 0.197 0.000 0.988 291 K CB -1.739 30.657 32.500 -0.172 0.000 1.252 291 K HN 0.642 nan 8.250 nan 0.000 0.438 292 E N 1.000 121.388 120.200 0.313 0.000 2.373 292 E HA 0.199 4.550 4.350 0.001 0.000 0.267 292 E C 0.159 176.945 176.600 0.310 0.000 1.032 292 E CA -0.291 56.272 56.400 0.271 0.000 0.889 292 E CB 0.696 30.493 29.700 0.162 0.000 0.984 292 E HN 0.140 nan 8.360 nan 0.000 0.425 293 I N 3.120 123.792 120.570 0.169 0.000 2.533 293 I HA -0.091 4.080 4.170 0.001 0.000 0.284 293 I C 1.254 177.286 176.117 -0.141 0.000 1.109 293 I CA 0.041 61.252 61.300 -0.148 0.000 1.412 293 I CB 0.545 38.405 38.000 -0.233 0.000 1.396 293 I HN 0.475 nan 8.210 nan 0.000 0.543 294 V N 1.881 121.651 119.914 -0.240 0.000 3.635 294 V HA 0.297 4.417 4.120 0.001 0.000 0.266 294 V C 0.395 176.283 176.094 -0.343 0.000 1.316 294 V CA 0.238 62.380 62.300 -0.264 0.000 1.060 294 V CB -0.012 31.596 31.823 -0.360 0.000 0.820 294 V HN 0.856 nan 8.190 nan 0.000 0.447 295 Q N 0.110 119.654 119.800 -0.426 0.000 2.472 295 Q HA 0.534 4.875 4.340 0.001 0.000 0.281 295 Q C -1.868 173.805 176.000 -0.545 0.000 0.997 295 Q CA -0.680 54.872 55.803 -0.418 0.000 0.828 295 Q CB 2.781 31.294 28.738 -0.375 0.000 1.443 295 Q HN 0.469 nan 8.270 nan 0.000 0.390 296 K N 2.571 122.659 120.400 -0.521 0.000 2.426 296 K HA 0.516 4.837 4.320 0.001 0.000 0.254 296 K C -1.157 175.141 176.600 -0.504 0.000 0.936 296 K CA -0.520 55.373 56.287 -0.656 0.000 0.801 296 K CB 1.590 33.674 32.500 -0.693 0.000 1.139 296 K HN 0.432 nan 8.250 nan 0.000 0.424 297 L N 3.188 124.066 121.223 -0.575 0.000 2.265 297 L HA 0.361 4.702 4.340 0.001 0.000 0.289 297 L C -0.064 176.586 176.870 -0.368 0.000 1.033 297 L CA -0.686 53.768 54.840 -0.643 0.000 0.814 297 L CB 1.139 42.401 42.059 -1.328 0.000 1.203 297 L HN 0.576 nan 8.230 nan 0.000 0.423 298 Q N 2.390 122.114 119.800 -0.128 0.000 2.256 298 Q HA 0.617 4.957 4.340 0.001 0.000 0.257 298 Q C 0.325 176.443 176.000 0.196 0.000 0.936 298 Q CA 0.207 56.024 55.803 0.022 0.000 0.903 298 Q CB 1.913 30.643 28.738 -0.014 0.000 1.263 298 Q HN 0.851 nan 8.270 nan 0.000 0.440 299 G N 2.549 111.443 108.800 0.156 0.000 3.724 299 G HA2 -0.083 3.877 3.960 0.001 0.000 0.212 299 G HA3 -0.083 3.877 3.960 0.001 0.000 0.212 299 G C -0.239 174.664 174.900 0.006 0.000 0.928 299 G CA -0.489 44.660 45.100 0.083 0.000 0.879 299 G HN 0.663 nan 8.290 nan 0.000 0.424 300 H N 1.593 120.746 119.070 0.140 0.000 2.707 300 H HA 0.389 4.946 4.556 0.001 0.000 0.359 300 H C 1.160 176.516 175.328 0.047 0.000 1.113 300 H CA 1.402 57.501 56.048 0.084 0.000 1.422 300 H CB 1.589 31.407 29.762 0.095 0.000 1.443 300 H HN 0.255 nan 8.280 nan 0.000 0.591 301 T N -0.934 113.725 114.554 0.176 0.000 3.215 301 T HA 0.189 4.540 4.350 0.001 0.000 0.271 301 T C 0.111 174.852 174.700 0.068 0.000 1.012 301 T CA -0.468 61.688 62.100 0.093 0.000 0.899 301 T CB 0.275 69.179 68.868 0.060 0.000 1.089 301 T HN 0.436 nan 8.240 nan 0.000 0.552 302 D N -0.164 120.275 120.400 0.066 0.000 2.692 302 D HA 0.286 4.927 4.640 0.001 0.000 0.290 302 D C -0.779 175.504 176.300 -0.029 0.000 1.281 302 D CA -0.636 53.369 54.000 0.008 0.000 0.804 302 D CB 2.046 42.832 40.800 -0.023 0.000 1.331 302 D HN -0.049 nan 8.370 nan 0.000 0.432 303 V N 1.070 120.937 119.914 -0.079 0.000 2.681 303 V HA 0.017 4.138 4.120 0.001 0.000 0.306 303 V C 0.392 176.392 176.094 -0.157 0.000 1.077 303 V CA 0.081 62.314 62.300 -0.112 0.000 1.224 303 V CB 0.666 32.338 31.823 -0.252 0.000 0.879 303 V HN 0.288 nan 8.190 nan 0.000 0.494 304 V N 7.389 127.241 119.914 -0.103 0.000 2.356 304 V HA 0.147 4.267 4.120 0.001 0.000 0.258 304 V C 0.882 176.928 176.094 -0.081 0.000 1.065 304 V CA 0.169 62.380 62.300 -0.148 0.000 0.935 304 V CB 0.655 32.431 31.823 -0.079 0.000 1.061 304 V HN 0.840 nan 8.190 nan 0.000 0.484 305 I N 3.960 124.466 120.570 -0.107 0.000 2.852 305 I HA 0.126 4.297 4.170 0.001 0.000 0.264 305 I C 1.052 177.243 176.117 0.122 0.000 1.179 305 I CA 1.039 62.325 61.300 -0.024 0.000 1.480 305 I CB 0.577 38.533 38.000 -0.074 0.000 1.111 305 I HN 0.593 nan 8.210 nan 0.000 0.441 306 S N -0.827 114.909 115.700 0.060 0.000 2.548 306 S HA 0.681 5.152 4.470 0.001 0.000 0.276 306 S C -0.470 174.104 174.600 -0.044 0.000 1.129 306 S CA -0.180 58.062 58.200 0.068 0.000 0.931 306 S CB 0.967 64.112 63.200 -0.092 0.000 1.068 306 S HN 0.321 nan 8.310 nan 0.000 0.480 307 T N 0.900 115.418 114.554 -0.059 0.000 2.903 307 T HA 0.924 5.275 4.350 0.001 0.000 0.299 307 T C -0.612 174.066 174.700 -0.037 0.000 1.093 307 T CA -0.712 61.369 62.100 -0.031 0.000 1.002 307 T CB 1.519 70.377 68.868 -0.015 0.000 1.127 307 T HN 1.229 nan 8.240 nan 0.000 0.488 308 A N 0.515 123.375 122.820 0.067 0.000 2.549 308 A HA 0.713 5.034 4.320 0.001 0.000 0.297 308 A C -0.842 176.991 177.584 0.416 0.000 1.061 308 A CA -0.889 51.259 52.037 0.184 0.000 0.690 308 A CB 1.214 20.268 19.000 0.091 0.000 1.287 308 A HN 1.088 nan 8.150 nan 0.000 0.402 309 C N 2.093 121.628 119.300 0.393 0.000 2.322 309 C HA 0.532 4.993 4.460 0.001 0.000 0.324 309 C C 0.392 175.458 174.990 0.126 0.000 1.284 309 C CA -0.527 58.662 59.018 0.284 0.000 1.606 309 C CB 0.271 28.145 27.740 0.223 0.000 2.251 309 C HN 0.922 nan 8.230 nan 0.000 0.502 310 H N 5.449 124.290 119.070 -0.382 0.000 3.001 310 H HA 0.034 4.591 4.556 0.001 0.000 0.334 310 H C -1.268 173.917 175.328 -0.239 0.000 1.034 310 H CA -0.235 55.344 56.048 -0.782 0.000 1.420 310 H CB 1.338 30.597 29.762 -0.838 0.000 1.405 310 H HN 0.479 nan 8.280 nan 0.000 0.593 311 P HA -0.120 nan 4.420 nan 0.000 0.219 311 P C 0.974 178.272 177.300 -0.002 0.000 1.146 311 P CA 1.931 64.919 63.100 -0.187 0.000 0.808 311 P CB 0.354 31.907 31.700 -0.245 0.000 0.779 312 T N -6.342 108.316 114.554 0.173 0.000 3.048 312 T HA 0.166 4.516 4.350 0.001 0.000 0.254 312 T C 0.668 175.480 174.700 0.188 0.000 0.942 312 T CA -0.182 62.028 62.100 0.184 0.000 0.931 312 T CB 0.180 69.145 68.868 0.162 0.000 1.220 312 T HN -0.130 nan 8.240 nan 0.000 0.503 313 E N 2.411 122.767 120.200 0.260 0.000 2.227 313 E HA 0.399 4.750 4.350 0.001 0.000 0.268 313 E C -0.632 176.020 176.600 0.087 0.000 0.990 313 E CA -0.708 55.717 56.400 0.041 0.000 0.856 313 E CB 0.793 30.382 29.700 -0.185 0.000 1.159 313 E HN 0.192 nan 8.360 nan 0.000 0.401 314 N N 1.893 120.645 118.700 0.087 0.000 3.103 314 N HA 0.144 4.885 4.740 0.001 0.000 0.305 314 N C -0.449 175.225 175.510 0.273 0.000 1.232 314 N CA 0.335 53.492 53.050 0.178 0.000 1.190 314 N CB -0.337 38.183 38.487 0.056 0.000 1.461 314 N HN 0.290 nan 8.380 nan 0.000 0.538 315 I N 1.301 122.033 120.570 0.270 0.000 2.465 315 I HA 0.410 4.580 4.170 0.001 0.000 0.291 315 I C 0.025 176.348 176.117 0.343 0.000 1.014 315 I CA -0.719 60.761 61.300 0.300 0.000 1.093 315 I CB 1.799 39.802 38.000 0.006 0.000 1.267 315 I HN -0.081 nan 8.210 nan 0.000 0.431 316 I N 5.050 125.872 120.570 0.419 0.000 2.441 316 I HA 0.581 4.752 4.170 0.001 0.000 0.295 316 I C 0.100 176.543 176.117 0.543 0.000 0.994 316 I CA -0.493 61.004 61.300 0.329 0.000 1.144 316 I CB 1.963 39.890 38.000 -0.122 0.000 1.314 316 I HN 0.589 nan 8.210 nan 0.000 0.445 317 A N 4.634 127.763 122.820 0.515 0.000 2.317 317 A HA 0.815 5.136 4.320 0.001 0.000 0.327 317 A C -0.310 177.405 177.584 0.217 0.000 1.178 317 A CA -0.391 51.826 52.037 0.299 0.000 0.817 317 A CB 0.997 19.955 19.000 -0.070 0.000 1.189 317 A HN 0.716 nan 8.150 nan 0.000 0.489 318 S N 0.432 116.305 115.700 0.288 0.000 2.570 318 S HA 0.927 5.398 4.470 0.001 0.000 0.286 318 S C -0.526 174.160 174.600 0.144 0.000 1.099 318 S CA -0.125 58.222 58.200 0.245 0.000 0.913 318 S CB 1.877 65.344 63.200 0.446 0.000 1.085 318 S HN 2.202 nan 8.310 nan 0.000 0.480 319 A N 0.454 123.215 122.820 -0.097 0.000 2.549 319 A HA 0.973 5.294 4.320 0.001 0.000 0.297 319 A C -0.594 176.775 177.584 -0.357 0.000 1.061 319 A CA -0.504 51.412 52.037 -0.201 0.000 0.690 319 A CB 1.225 20.151 19.000 -0.123 0.000 1.287 319 A HN 1.907 nan 8.150 nan 0.000 0.402 320 A N 0.921 123.537 122.820 -0.340 0.000 2.479 320 A HA 0.827 5.148 4.320 0.001 0.000 0.296 320 A C -0.321 177.159 177.584 -0.172 0.000 1.121 320 A CA -0.635 51.217 52.037 -0.309 0.000 0.743 320 A CB 0.650 19.443 19.000 -0.344 0.000 1.323 320 A HN 0.912 nan 8.150 nan 0.000 0.415 321 L N 0.372 121.493 121.223 -0.171 0.000 2.540 321 L HA 0.201 4.542 4.340 0.001 0.000 0.215 321 L C 2.100 178.925 176.870 -0.074 0.000 1.204 321 L CA -0.337 54.416 54.840 -0.145 0.000 0.841 321 L CB 0.237 42.167 42.059 -0.216 0.000 1.420 321 L HN 1.026 nan 8.230 nan 0.000 0.519 322 E N 0.284 120.452 120.200 -0.053 0.000 2.409 322 E HA -0.227 4.123 4.350 0.001 0.000 0.198 322 E C 1.131 177.730 176.600 -0.002 0.000 1.024 322 E CA 1.186 57.575 56.400 -0.020 0.000 0.861 322 E CB -0.563 29.130 29.700 -0.012 0.000 0.788 322 E HN 0.653 nan 8.360 nan 0.000 0.521 323 N N 0.854 119.553 118.700 -0.002 0.000 2.512 323 N HA -0.123 4.618 4.740 0.001 0.000 0.183 323 N C 1.153 176.676 175.510 0.022 0.000 1.073 323 N CA 1.343 54.400 53.050 0.012 0.000 0.911 323 N CB 0.178 38.674 38.487 0.016 0.000 0.964 323 N HN 0.273 nan 8.380 nan 0.000 0.447 324 D N -0.635 119.779 120.400 0.023 0.000 3.239 324 D HA 0.079 4.720 4.640 0.001 0.000 0.265 324 D C 0.057 176.385 176.300 0.047 0.000 1.442 324 D CA 0.637 54.668 54.000 0.052 0.000 1.178 324 D CB 0.284 41.138 40.800 0.089 0.000 1.198 324 D HN 0.035 nan 8.370 nan 0.000 0.366 325 K N 0.171 120.588 120.400 0.028 0.000 3.500 325 K HA -0.135 4.186 4.320 0.001 0.000 0.313 325 K C -0.017 176.625 176.600 0.069 0.000 1.338 325 K CA 1.077 57.388 56.287 0.040 0.000 0.963 325 K CB -2.354 30.180 32.500 0.056 0.000 1.267 325 K HN 0.490 nan 8.250 nan 0.000 0.448 326 T N -1.187 113.410 114.554 0.071 0.000 2.945 326 T HA 0.725 5.076 4.350 0.001 0.000 0.286 326 T C 0.151 174.897 174.700 0.078 0.000 1.025 326 T CA -0.998 61.136 62.100 0.055 0.000 1.039 326 T CB 1.745 70.635 68.868 0.037 0.000 1.068 326 T HN 0.152 nan 8.240 nan 0.000 0.497 327 I N 1.573 122.108 120.570 -0.059 0.000 2.377 327 I HA 0.436 4.607 4.170 0.001 0.000 0.293 327 I C 0.298 176.365 176.117 -0.084 0.000 0.987 327 I CA -0.695 60.557 61.300 -0.081 0.000 1.185 327 I CB 1.644 39.445 38.000 -0.332 0.000 1.341 327 I HN 0.552 nan 8.210 nan 0.000 0.455 328 K N 6.467 126.889 120.400 0.037 0.000 2.221 328 K HA 0.674 4.994 4.320 0.001 0.000 0.258 328 K C -1.264 175.231 176.600 -0.176 0.000 0.944 328 K CA -0.680 55.481 56.287 -0.209 0.000 0.823 328 K CB 2.092 34.292 32.500 -0.501 0.000 1.113 328 K HN 0.427 nan 8.250 nan 0.000 0.431 329 L N 2.841 123.916 121.223 -0.246 0.000 2.296 329 L HA 0.490 4.831 4.340 0.001 0.000 0.286 329 L C -1.166 175.603 176.870 -0.169 0.000 1.023 329 L CA -0.756 54.077 54.840 -0.011 0.000 0.812 329 L CB 0.635 42.816 42.059 0.203 0.000 1.223 329 L HN 0.497 nan 8.230 nan 0.000 0.421 330 W N 2.920 124.329 121.300 0.181 0.000 2.736 330 W HA 0.636 5.297 4.660 0.001 0.000 0.335 330 W C -0.279 176.430 176.519 0.317 0.000 1.059 330 W CA -0.788 56.676 57.345 0.200 0.000 1.226 330 W CB 1.546 31.116 29.460 0.182 0.000 1.416 330 W HN 0.149 nan 8.180 nan 0.000 0.505 331 K N 1.565 122.230 120.400 0.442 0.000 2.397 331 K HA 0.679 5.000 4.320 0.001 0.000 0.253 331 K C -0.977 175.580 176.600 -0.072 0.000 0.932 331 K CA -0.509 55.908 56.287 0.216 0.000 0.795 331 K CB 2.047 34.613 32.500 0.110 0.000 1.159 331 K HN 0.313 nan 8.250 nan 0.000 0.424 332 S N 2.275 117.689 115.700 -0.478 0.000 2.568 332 S HA 0.343 4.814 4.470 0.001 0.000 0.302 332 S C -0.074 174.349 174.600 -0.295 0.000 1.082 332 S CA -0.667 57.128 58.200 -0.674 0.000 1.009 332 S CB 0.921 63.197 63.200 -1.540 0.000 1.069 332 S HN 0.659 nan 8.310 nan 0.000 0.500 333 D N 1.098 121.383 120.400 -0.191 0.000 2.317 333 D HA 0.086 4.727 4.640 0.001 0.000 0.211 333 D C 0.901 177.174 176.300 -0.045 0.000 0.966 333 D CA 0.775 54.721 54.000 -0.089 0.000 0.876 333 D CB -0.174 40.591 40.800 -0.059 0.000 0.927 333 D HN 0.619 nan 8.370 nan 0.000 0.519 334 C N 0.000 119.280 119.300 -0.033 0.000 2.653 334 C HA 0.000 4.461 4.460 0.001 0.000 0.325 334 C CA 0.000 59.069 59.018 0.085 0.000 1.963 334 C CB 0.000 27.814 27.740 0.124 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568