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 1okx_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.107 176.094 0.021 0.000 1.182 16 V CA 0.000 62.305 62.300 0.008 0.000 1.235 16 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 17 V N 3.264 123.195 119.914 0.029 0.000 2.509 17 V HA 0.744 4.864 4.120 0.000 0.000 0.284 17 V C 1.304 177.420 176.094 0.037 0.000 1.047 17 V CA 0.888 63.207 62.300 0.033 0.000 0.952 17 V CB 1.287 33.130 31.823 0.034 0.000 0.988 17 V HN 1.607 nan 8.190 nan 0.000 0.469 18 G N 3.363 112.187 108.800 0.039 0.000 2.176 18 G HA2 -0.131 3.829 3.960 0.000 0.000 0.252 18 G HA3 -0.131 3.829 3.960 0.000 0.000 0.252 18 G C 0.417 175.352 174.900 0.057 0.000 1.024 18 G CA 0.260 45.387 45.100 0.046 0.000 0.755 18 G HN 1.316 nan 8.290 nan 0.000 0.507 19 G N -1.351 107.482 108.800 0.054 0.000 2.857 19 G HA2 0.985 4.945 3.960 0.000 0.000 0.217 19 G HA3 0.985 4.945 3.960 0.000 0.000 0.217 19 G C 0.055 174.996 174.900 0.070 0.000 1.357 19 G CA 0.672 45.813 45.100 0.069 0.000 1.033 19 G HN 1.543 nan 8.290 nan 0.000 0.571 20 T N -2.813 111.788 114.554 0.079 0.000 2.868 20 T HA 0.504 4.855 4.350 0.000 0.000 0.306 20 T C -0.794 173.950 174.700 0.073 0.000 1.224 20 T CA -0.665 61.481 62.100 0.077 0.000 1.012 20 T CB 2.133 71.058 68.868 0.095 0.000 1.221 20 T HN 0.629 nan 8.240 nan 0.000 0.499 21 E N 1.238 121.481 120.200 0.072 0.000 2.415 21 E HA 0.433 4.784 4.350 0.000 0.000 0.260 21 E C 0.553 177.235 176.600 0.136 0.000 1.016 21 E CA -0.614 55.838 56.400 0.086 0.000 0.924 21 E CB 0.296 30.062 29.700 0.109 0.000 0.961 21 E HN 0.877 nan 8.360 nan 0.000 0.459 22 A N 4.531 127.450 122.820 0.165 0.000 2.466 22 A HA -0.038 4.282 4.320 0.000 0.000 0.238 22 A C 0.235 177.932 177.584 0.189 0.000 1.074 22 A CA -0.165 52.005 52.037 0.222 0.000 0.774 22 A CB 0.369 19.567 19.000 0.330 0.000 1.015 22 A HN 0.843 nan 8.150 nan 0.000 0.498 23 Q N 1.250 121.081 119.800 0.052 0.000 2.271 23 Q HA 0.129 4.469 4.340 0.000 0.000 0.273 23 Q C -0.248 175.690 176.000 -0.104 0.000 1.051 23 Q CA -0.122 55.651 55.803 -0.049 0.000 0.901 23 Q CB 0.205 28.875 28.738 -0.112 0.000 1.174 23 Q HN 0.612 nan 8.270 nan 0.000 0.385 24 R N 4.113 124.453 120.500 -0.267 0.000 2.695 24 R HA -0.236 4.104 4.340 0.000 0.000 0.304 24 R C -0.084 176.143 176.300 -0.121 0.000 0.836 24 R CA 1.354 57.186 56.100 -0.446 0.000 1.135 24 R CB -0.475 29.536 30.300 -0.482 0.000 0.882 24 R HN 0.927 nan 8.270 nan 0.000 0.413 25 N N -0.233 118.482 118.700 0.025 0.000 2.741 25 N HA -0.240 4.500 4.740 0.000 0.000 0.251 25 N C 0.442 175.929 175.510 -0.038 0.000 1.112 25 N CA 1.096 54.205 53.050 0.098 0.000 0.750 25 N CB -0.900 37.725 38.487 0.230 0.000 1.119 25 N HN 0.725 nan 8.380 nan 0.000 0.561 26 S N -2.147 113.440 115.700 -0.188 0.000 2.607 26 S HA 0.008 4.478 4.470 0.000 0.000 0.224 26 S C 0.150 174.261 174.600 -0.815 0.000 0.969 26 S CA 0.106 57.995 58.200 -0.519 0.000 0.927 26 S CB -0.260 62.531 63.200 -0.680 0.000 0.772 26 S HN 0.505 nan 8.310 nan 0.000 0.533 27 W N 1.926 123.141 121.300 -0.141 0.000 1.683 27 W HA 0.409 5.069 4.660 0.000 0.000 0.295 27 W C -2.161 174.327 176.519 -0.051 0.000 0.865 27 W CA -1.969 55.252 57.345 -0.206 0.000 2.079 27 W CB 0.884 30.176 29.460 -0.279 0.000 2.263 27 W HN 0.049 nan 8.180 nan 0.000 0.427 28 P HA -0.219 nan 4.420 nan 0.000 0.224 28 P C 1.313 178.699 177.300 0.144 0.000 1.142 28 P CA 1.803 64.974 63.100 0.119 0.000 0.778 28 P CB 0.206 31.934 31.700 0.047 0.000 0.764 29 S N -2.437 113.369 115.700 0.176 0.000 2.535 29 S HA 0.047 4.518 4.470 0.000 0.000 0.214 29 S C 1.017 175.738 174.600 0.202 0.000 0.980 29 S CA -0.412 57.892 58.200 0.174 0.000 0.907 29 S CB -0.580 62.727 63.200 0.178 0.000 0.790 29 S HN 0.054 nan 8.310 nan 0.000 0.510 30 Q N 2.025 121.974 119.800 0.248 0.000 2.313 30 Q HA 0.524 4.864 4.340 0.000 0.000 0.266 30 Q C -0.465 175.706 176.000 0.285 0.000 0.989 30 Q CA -0.273 55.682 55.803 0.253 0.000 0.890 30 Q CB 0.419 29.291 28.738 0.225 0.000 1.200 30 Q HN 0.619 nan 8.270 nan 0.000 0.396 31 I N -0.302 120.439 120.570 0.284 0.000 2.934 31 I HA 0.655 4.825 4.170 0.000 0.000 0.306 31 I C -0.836 175.469 176.117 0.313 0.000 1.110 31 I CA -0.834 60.614 61.300 0.247 0.000 1.019 31 I CB 2.437 40.507 38.000 0.116 0.000 1.227 31 I HN 0.449 nan 8.210 nan 0.000 0.434 32 S N 3.698 119.470 115.700 0.120 0.000 2.448 32 S HA 0.603 5.073 4.470 0.000 0.000 0.320 32 S C -0.773 173.850 174.600 0.038 0.000 1.071 32 S CA -0.546 57.697 58.200 0.072 0.000 1.113 32 S CB 0.342 63.334 63.200 -0.345 0.000 0.972 32 S HN 0.703 nan 8.310 nan 0.000 0.465 33 L N 6.116 127.361 121.223 0.036 0.000 2.315 33 L HA 0.477 4.817 4.340 0.000 0.000 0.283 33 L C -0.383 176.510 176.870 0.038 0.000 1.089 33 L CA 0.725 55.564 54.840 -0.001 0.000 0.833 33 L CB 0.555 42.571 42.059 -0.073 0.000 1.170 33 L HN 0.732 nan 8.230 nan 0.000 0.442 34 Q N 4.635 124.527 119.800 0.153 0.000 2.365 34 Q HA 0.466 4.806 4.340 0.000 0.000 0.269 34 Q C -1.578 174.728 176.000 0.510 0.000 1.061 34 Q CA -0.712 55.231 55.803 0.234 0.000 0.816 34 Q CB 2.419 31.240 28.738 0.138 0.000 1.325 34 Q HN 0.637 nan 8.270 nan 0.000 0.446 35 Y N -1.579 118.959 120.300 0.397 0.000 2.487 35 Y HA 0.600 5.151 4.550 0.000 0.000 0.337 35 Y C -0.485 175.508 175.900 0.154 0.000 1.076 35 Y CA -1.451 56.788 58.100 0.233 0.000 1.115 35 Y CB 0.975 39.372 38.460 -0.105 0.000 1.235 35 Y HN 0.493 nan 8.280 nan 0.000 0.468 36 R N 2.195 122.611 120.500 -0.139 0.000 2.370 36 R HA 0.357 4.697 4.340 0.000 0.000 0.309 36 R C -0.801 175.274 176.300 -0.375 0.000 1.059 36 R CA 0.090 55.698 56.100 -0.821 0.000 0.981 36 R CB 0.356 29.961 30.300 -1.159 0.000 0.972 36 R HN 0.821 nan 8.270 nan 0.000 0.437 37 S N 3.309 118.755 115.700 -0.422 0.000 2.659 37 S HA 0.553 5.023 4.470 0.000 0.000 0.312 37 S C 0.277 174.742 174.600 -0.226 0.000 1.114 37 S CA 0.332 58.411 58.200 -0.202 0.000 1.063 37 S CB 1.151 64.245 63.200 -0.176 0.000 0.996 37 S HN 1.042 nan 8.310 nan 0.000 0.478 38 G N 4.237 112.938 108.800 -0.165 0.000 2.596 38 G HA2 -0.347 3.613 3.960 0.000 0.000 0.295 38 G HA3 -0.347 3.613 3.960 0.000 0.000 0.295 38 G C 1.169 175.944 174.900 -0.209 0.000 1.240 38 G CA 0.907 45.917 45.100 -0.149 0.000 0.985 38 G HN 1.746 nan 8.290 nan 0.000 0.555 39 S N -0.324 115.272 115.700 -0.174 0.000 2.446 39 S HA 0.343 4.814 4.470 0.000 0.000 0.225 39 S C 1.497 175.952 174.600 -0.242 0.000 1.016 39 S CA 1.598 59.691 58.200 -0.178 0.000 0.943 39 S CB -0.325 62.811 63.200 -0.107 0.000 0.786 39 S HN 2.134 nan 8.310 nan 0.000 0.508 40 S N -0.694 114.855 115.700 -0.252 0.000 2.753 40 S HA 0.743 5.213 4.470 0.000 0.000 0.302 40 S C -1.089 173.241 174.600 -0.451 0.000 1.104 40 S CA -1.123 56.929 58.200 -0.245 0.000 0.968 40 S CB -0.023 63.134 63.200 -0.072 0.000 1.278 40 S HN 0.509 nan 8.310 nan 0.000 0.549 41 W N -0.313 120.914 121.300 -0.123 0.000 2.639 41 W HA 0.768 5.428 4.660 0.000 0.000 0.347 41 W C -0.139 176.247 176.519 -0.221 0.000 1.067 41 W CA -0.588 56.654 57.345 -0.171 0.000 1.218 41 W CB 1.761 31.160 29.460 -0.101 0.000 1.393 41 W HN 0.938 nan 8.180 nan 0.000 0.557 42 A N 1.166 123.898 122.820 -0.146 0.000 2.393 42 A HA 0.492 4.812 4.320 0.000 0.000 0.306 42 A C -1.626 175.876 177.584 -0.137 0.000 1.050 42 A CA -0.799 51.100 52.037 -0.230 0.000 0.724 42 A CB 0.718 19.434 19.000 -0.473 0.000 1.248 42 A HN 0.754 nan 8.150 nan 0.000 0.424 43 H N 0.804 119.836 119.070 -0.064 0.000 2.764 43 H HA 0.474 5.030 4.556 0.000 0.000 0.341 43 H C 0.871 176.284 175.328 0.140 0.000 1.072 43 H CA 1.646 57.699 56.048 0.008 0.000 1.444 43 H CB 1.319 31.048 29.762 -0.056 0.000 1.458 43 H HN 0.597 nan 8.280 nan 0.000 0.572 44 T N 2.510 116.829 114.554 -0.391 0.000 3.010 44 T HA 0.255 4.605 4.350 0.000 0.000 0.253 44 T C -0.467 174.081 174.700 -0.254 0.000 0.939 44 T CA 0.495 62.552 62.100 -0.072 0.000 0.910 44 T CB 0.074 69.138 68.868 0.327 0.000 1.226 44 T HN 0.606 nan 8.240 nan 0.000 0.508 45 c N -0.071 118.233 118.600 -0.494 0.000 3.332 45 c HA 0.825 5.396 4.570 0.000 0.000 0.329 45 c C 0.605 174.668 174.090 -0.044 0.000 1.434 45 c CA -0.848 55.357 56.329 -0.206 0.000 1.314 45 c CB 1.242 43.664 42.510 -0.146 0.000 1.664 45 c HN 0.573 nan 8.230 nan 0.000 0.457 46 G N -0.511 108.369 108.800 0.134 0.000 2.601 46 G HA2 0.839 4.799 3.960 0.000 0.000 0.317 46 G HA3 0.839 4.799 3.960 0.000 0.000 0.317 46 G C -0.497 174.469 174.900 0.110 0.000 1.246 46 G CA 0.083 45.338 45.100 0.258 0.000 1.012 46 G HN 1.431 nan 8.290 nan 0.000 0.494 47 G N -1.999 106.880 108.800 0.131 0.000 2.576 47 G HA2 0.524 4.484 3.960 0.000 0.000 0.290 47 G HA3 0.524 4.484 3.960 0.000 0.000 0.290 47 G C -1.399 173.557 174.900 0.092 0.000 1.442 47 G CA -0.396 44.745 45.100 0.069 0.000 0.792 47 G HN 0.658 nan 8.290 nan 0.000 0.491 48 T N 1.043 115.640 114.554 0.072 0.000 2.815 48 T HA 0.431 4.781 4.350 0.000 0.000 0.289 48 T C -0.292 174.463 174.700 0.093 0.000 1.000 48 T CA -0.322 61.832 62.100 0.089 0.000 0.958 48 T CB 1.396 70.303 68.868 0.065 0.000 0.944 48 T HN 0.567 nan 8.240 nan 0.000 0.442 49 L N 5.770 127.056 121.223 0.104 0.000 2.462 49 L HA 0.369 4.709 4.340 0.000 0.000 0.272 49 L C 0.837 177.767 176.870 0.099 0.000 1.166 49 L CA 0.459 55.358 54.840 0.099 0.000 0.880 49 L CB -0.011 42.102 42.059 0.090 0.000 1.142 49 L HN 0.783 nan 8.230 nan 0.000 0.473 50 I N 0.519 121.156 120.570 0.111 0.000 4.327 50 I HA 0.467 4.637 4.170 0.000 0.000 0.331 50 I C 0.010 176.185 176.117 0.097 0.000 1.348 50 I CA -0.307 61.045 61.300 0.087 0.000 1.152 50 I CB 0.099 38.132 38.000 0.055 0.000 1.151 50 I HN 0.417 nan 8.210 nan 0.000 0.410 51 R N 1.229 121.817 120.500 0.147 0.000 2.663 51 R HA 0.312 4.652 4.340 0.000 0.000 0.267 51 R C 0.005 176.384 176.300 0.132 0.000 1.038 51 R CA -0.544 55.653 56.100 0.163 0.000 0.886 51 R CB 1.236 31.714 30.300 0.298 0.000 1.249 51 R HN 0.077 nan 8.270 nan 0.000 0.463 52 Q N 0.856 120.710 119.800 0.090 0.000 2.325 52 Q HA -0.199 4.142 4.340 0.000 0.000 0.211 52 Q C 0.807 176.818 176.000 0.018 0.000 0.988 52 Q CA 2.003 57.834 55.803 0.048 0.000 0.887 52 Q CB 0.081 28.839 28.738 0.034 0.000 0.915 52 Q HN 0.470 nan 8.270 nan 0.000 0.440 53 N N -2.113 116.599 118.700 0.020 0.000 2.194 53 N HA 0.019 4.759 4.740 0.000 0.000 0.231 53 N C -1.289 174.062 175.510 -0.266 0.000 1.247 53 N CA -0.151 52.820 53.050 -0.132 0.000 0.884 53 N CB 0.119 38.481 38.487 -0.208 0.000 1.146 53 N HN 0.075 nan 8.380 nan 0.000 0.516 54 W N 0.577 121.866 121.300 -0.018 0.000 2.839 54 W HA 0.624 5.284 4.660 0.000 0.000 0.334 54 W C -0.879 175.628 176.519 -0.020 0.000 1.064 54 W CA -0.739 56.590 57.345 -0.027 0.000 1.236 54 W CB 2.069 31.504 29.460 -0.041 0.000 1.405 54 W HN -0.324 nan 8.180 nan 0.000 0.478 55 V N 4.768 124.835 119.914 0.255 0.000 2.604 55 V HA 0.449 4.570 4.120 0.000 0.000 0.305 55 V C -0.177 176.002 176.094 0.142 0.000 1.043 55 V CA -1.139 61.249 62.300 0.147 0.000 0.888 55 V CB 1.782 33.645 31.823 0.066 0.000 0.995 55 V HN 0.609 nan 8.190 nan 0.000 0.429 56 M N 4.052 123.709 119.600 0.095 0.000 2.238 56 M HA 0.667 5.147 4.480 0.000 0.000 0.350 56 M C -0.395 175.918 176.300 0.022 0.000 1.138 56 M CA 0.438 55.779 55.300 0.068 0.000 1.040 56 M CB 1.557 34.192 32.600 0.058 0.000 1.639 56 M HN 0.848 nan 8.290 nan 0.000 0.451 57 T N 2.554 117.097 114.554 -0.018 0.000 2.645 57 T HA 0.771 5.122 4.350 0.000 0.000 0.300 57 T C -1.606 172.994 174.700 -0.166 0.000 1.210 57 T CA -0.377 61.669 62.100 -0.090 0.000 1.034 57 T CB 1.321 70.111 68.868 -0.131 0.000 1.537 57 T HN 0.837 nan 8.240 nan 0.000 0.492 58 A N 0.545 123.202 122.820 -0.271 0.000 2.316 58 A HA 0.738 5.058 4.320 0.000 0.000 0.284 58 A C 1.515 178.774 177.584 -0.540 0.000 1.115 58 A CA 0.313 52.104 52.037 -0.409 0.000 0.812 58 A CB 0.254 18.950 19.000 -0.506 0.000 1.064 58 A HN 1.199 nan 8.150 nan 0.000 0.489 59 A N 1.348 123.751 122.820 -0.695 0.000 1.865 59 A HA -0.184 4.136 4.320 0.000 0.000 0.217 59 A C 1.814 179.002 177.584 -0.660 0.000 1.191 59 A CA 1.874 53.401 52.037 -0.849 0.000 0.623 59 A CB -1.196 16.797 19.000 -1.678 0.000 0.826 59 A HN 1.133 nan 8.150 nan 0.000 0.444 60 H N -1.432 117.248 119.070 -0.650 0.000 2.557 60 H HA -0.085 4.471 4.556 0.000 0.000 0.287 60 H C 1.776 177.067 175.328 -0.062 0.000 1.043 60 H CA 1.336 57.325 56.048 -0.099 0.000 1.226 60 H CB -0.935 28.899 29.762 0.119 0.000 1.361 60 H HN 0.428 nan 8.280 nan 0.000 0.592 61 c N 1.161 119.449 118.600 -0.520 0.000 2.468 61 c HA 0.038 4.608 4.570 0.000 0.000 0.277 61 c C 2.418 176.356 174.090 -0.254 0.000 1.400 61 c CA 0.677 56.792 56.329 -0.357 0.000 1.770 61 c CB -0.419 41.835 42.510 -0.427 0.000 1.905 61 c HN 0.687 nan 8.230 nan 0.000 0.519 62 V N -3.443 116.320 119.914 -0.252 0.000 3.253 62 V HA 0.245 4.365 4.120 0.000 0.000 0.320 62 V C 1.018 177.151 176.094 0.065 0.000 1.442 62 V CA 0.291 62.477 62.300 -0.191 0.000 1.097 62 V CB -0.525 31.069 31.823 -0.382 0.000 1.008 62 V HN 0.204 nan 8.190 nan 0.000 0.463 63 D N 2.099 122.566 120.400 0.111 0.000 2.087 63 D HA -0.137 4.503 4.640 0.000 0.000 0.192 63 D C 1.102 177.511 176.300 0.181 0.000 0.993 63 D CA 1.227 55.341 54.000 0.189 0.000 0.828 63 D CB -0.140 40.813 40.800 0.254 0.000 0.968 63 D HN 0.523 nan 8.370 nan 0.000 0.448 64 R N 1.372 121.979 120.500 0.178 0.000 2.598 64 R HA -0.044 4.296 4.340 0.000 0.000 0.266 64 R C 0.366 176.755 176.300 0.149 0.000 0.977 64 R CA 0.538 56.720 56.100 0.137 0.000 1.097 64 R CB 0.048 30.408 30.300 0.100 0.000 0.911 64 R HN 0.219 nan 8.270 nan 0.000 0.419 65 E N 2.838 123.072 120.200 0.057 0.000 1.964 65 E HA 0.111 4.462 4.350 0.000 0.000 0.264 65 E C -0.489 176.065 176.600 -0.077 0.000 1.120 65 E CA -0.044 56.373 56.400 0.029 0.000 1.061 65 E CB 0.218 29.929 29.700 0.017 0.000 1.190 65 E HN 0.248 nan 8.360 nan 0.000 0.459 66 L N 0.484 121.583 121.223 -0.207 0.000 2.301 66 L HA 0.426 4.767 4.340 0.000 0.000 0.264 66 L C 0.293 176.830 176.870 -0.555 0.000 1.016 66 L CA -0.976 53.571 54.840 -0.488 0.000 0.821 66 L CB 2.135 43.674 42.059 -0.866 0.000 1.346 66 L HN 0.073 nan 8.230 nan 0.000 0.429 67 T N 1.504 115.834 114.554 -0.373 0.000 2.739 67 T HA 0.430 4.780 4.350 0.000 0.000 0.298 67 T C -0.573 174.102 174.700 -0.041 0.000 0.929 67 T CA -0.041 61.982 62.100 -0.128 0.000 1.014 67 T CB -0.383 68.461 68.868 -0.041 0.000 0.914 67 T HN 0.063 nan 8.240 nan 0.000 0.509 68 F N 2.840 122.955 119.950 0.275 0.000 2.399 68 F HA 0.605 5.132 4.527 0.000 0.000 0.334 68 F C 0.831 176.736 175.800 0.174 0.000 1.097 68 F CA -1.058 57.103 58.000 0.268 0.000 1.076 68 F CB 1.016 40.102 39.000 0.142 0.000 1.162 68 F HN 0.207 nan 8.300 nan 0.000 0.495 69 R N 1.855 122.513 120.500 0.263 0.000 2.744 69 R HA 0.785 5.125 4.340 0.000 0.000 0.279 69 R C -2.171 174.076 176.300 -0.089 0.000 0.977 69 R CA -0.596 55.399 56.100 -0.174 0.000 0.906 69 R CB 2.196 31.876 30.300 -1.034 0.000 1.197 69 R HN 0.566 nan 8.270 nan 0.000 0.463 70 V N 3.383 123.221 119.914 -0.126 0.000 2.604 70 V HA 0.464 4.584 4.120 0.000 0.000 0.305 70 V C -0.683 175.315 176.094 -0.160 0.000 1.043 70 V CA -0.712 61.530 62.300 -0.096 0.000 0.888 70 V CB 2.319 34.107 31.823 -0.058 0.000 0.995 70 V HN 0.519 nan 8.190 nan 0.000 0.429 71 V N 5.831 125.639 119.914 -0.176 0.000 2.378 71 V HA 0.494 4.614 4.120 0.000 0.000 0.288 71 V C -0.104 175.869 176.094 -0.202 0.000 1.016 71 V CA -0.630 61.485 62.300 -0.309 0.000 0.840 71 V CB 1.699 33.276 31.823 -0.410 0.000 0.994 71 V HN 0.718 nan 8.190 nan 0.000 0.431 72 V N 1.821 121.617 119.914 -0.196 0.000 2.834 72 V HA 0.971 5.091 4.120 0.000 0.000 0.313 72 V C 1.085 177.132 176.094 -0.078 0.000 1.060 72 V CA 0.185 62.444 62.300 -0.069 0.000 0.989 72 V CB 1.054 32.859 31.823 -0.029 0.000 1.041 72 V HN 1.482 nan 8.190 nan 0.000 0.459 73 G N 1.232 110.056 108.800 0.040 0.000 2.179 73 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 73 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 73 G C 0.031 174.952 174.900 0.035 0.000 1.010 73 G CA 0.713 45.851 45.100 0.064 0.000 0.736 73 G HN 1.363 nan 8.290 nan 0.000 0.513 74 E N -1.162 119.085 120.200 0.078 0.000 2.314 74 E HA 0.677 5.027 4.350 0.000 0.000 0.262 74 E C 0.842 177.680 176.600 0.397 0.000 1.093 74 E CA -0.234 56.229 56.400 0.105 0.000 0.908 74 E CB 0.775 30.422 29.700 -0.088 0.000 1.091 74 E HN 0.444 nan 8.360 nan 0.000 0.425 75 H N 1.046 120.279 119.070 0.272 0.000 1.764 75 H HA 0.272 4.828 4.556 0.000 0.000 0.140 75 H C -0.729 174.839 175.328 0.400 0.000 1.105 75 H CA -0.072 56.200 56.048 0.373 0.000 1.101 75 H CB 0.152 30.021 29.762 0.179 0.000 0.739 75 H HN 0.392 nan 8.280 nan 0.000 0.284 76 N N 1.794 120.610 118.700 0.195 0.000 2.437 76 N HA 0.117 4.857 4.740 0.000 0.000 0.259 76 N C 0.500 176.014 175.510 0.006 0.000 0.983 76 N CA -0.051 53.056 53.050 0.094 0.000 0.937 76 N CB 1.129 39.696 38.487 0.134 0.000 1.122 76 N HN 0.482 nan 8.380 nan 0.000 0.499 77 L N 2.858 124.024 121.223 -0.096 0.000 2.465 77 L HA -0.009 4.332 4.340 0.000 0.000 0.224 77 L C 0.400 177.230 176.870 -0.066 0.000 1.145 77 L CA 0.710 55.434 54.840 -0.193 0.000 0.834 77 L CB -0.093 41.757 42.059 -0.348 0.000 0.944 77 L HN 0.458 nan 8.230 nan 0.000 0.451 78 N N -0.629 118.062 118.700 -0.017 0.000 2.234 78 N HA 0.089 4.829 4.740 0.000 0.000 0.227 78 N C -0.315 175.207 175.510 0.020 0.000 1.151 78 N CA -0.021 53.032 53.050 0.005 0.000 0.865 78 N CB 0.650 39.144 38.487 0.010 0.000 1.066 78 N HN 0.215 nan 8.380 nan 0.000 0.515 79 Q N 0.411 120.230 119.800 0.032 0.000 2.327 79 Q HA 0.232 4.573 4.340 0.000 0.000 0.265 79 Q C -1.855 174.178 176.000 0.055 0.000 0.993 79 Q CA -0.678 55.149 55.803 0.039 0.000 0.885 79 Q CB 1.058 29.822 28.738 0.042 0.000 1.379 79 Q HN 0.064 nan 8.270 nan 0.000 0.408 80 N N 2.618 121.349 118.700 0.052 0.000 2.482 80 N HA 0.155 4.895 4.740 0.000 0.000 0.242 80 N C -0.335 175.197 175.510 0.037 0.000 1.100 80 N CA 0.272 53.366 53.050 0.073 0.000 0.946 80 N CB 0.327 38.854 38.487 0.066 0.000 1.227 80 N HN 0.598 nan 8.380 nan 0.000 0.508 81 N N 2.355 121.069 118.700 0.022 0.000 2.515 81 N HA 0.081 4.821 4.740 0.000 0.000 0.185 81 N C 0.857 176.334 175.510 -0.055 0.000 1.109 81 N CA 0.406 53.448 53.050 -0.014 0.000 0.903 81 N CB 0.272 38.747 38.487 -0.019 0.000 0.969 81 N HN 0.710 nan 8.380 nan 0.000 0.450 82 G N 0.299 109.073 108.800 -0.043 0.000 2.176 82 G HA2 -0.297 3.663 3.960 0.000 0.000 0.232 82 G HA3 -0.297 3.663 3.960 0.000 0.000 0.232 82 G C 0.962 175.778 174.900 -0.140 0.000 0.986 82 G CA 0.722 45.787 45.100 -0.058 0.000 0.643 82 G HN 0.458 nan 8.290 nan 0.000 0.522 83 T N -1.701 112.704 114.554 -0.247 0.000 3.023 83 T HA 0.474 4.824 4.350 0.000 0.000 0.253 83 T C 0.602 175.173 174.700 -0.215 0.000 1.038 83 T CA 0.817 62.654 62.100 -0.439 0.000 0.962 83 T CB 0.625 68.928 68.868 -0.941 0.000 1.018 83 T HN 0.403 nan 8.240 nan 0.000 0.521 84 E N 1.546 121.656 120.200 -0.150 0.000 2.349 84 E HA 0.554 4.905 4.350 0.000 0.000 0.262 84 E C -0.388 176.072 176.600 -0.234 0.000 1.088 84 E CA -0.362 55.894 56.400 -0.240 0.000 0.899 84 E CB 0.718 30.202 29.700 -0.359 0.000 1.044 84 E HN 0.386 nan 8.360 nan 0.000 0.420 85 Q N 1.206 120.771 119.800 -0.391 0.000 2.304 85 Q HA 0.351 4.691 4.340 0.000 0.000 0.270 85 Q C -1.479 174.271 176.000 -0.417 0.000 1.035 85 Q CA -0.708 54.960 55.803 -0.224 0.000 0.781 85 Q CB 1.545 30.226 28.738 -0.094 0.000 1.261 85 Q HN 0.501 nan 8.270 nan 0.000 0.444 86 Y N 0.892 121.130 120.300 -0.104 0.000 2.356 86 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 86 Y C -0.242 175.562 175.900 -0.160 0.000 0.958 86 Y CA -0.850 57.149 58.100 -0.169 0.000 1.196 86 Y CB 1.429 39.756 38.460 -0.221 0.000 1.137 86 Y HN 0.328 nan 8.280 nan 0.000 0.485 87 V N 2.674 122.550 119.914 -0.064 0.000 2.914 87 V HA 0.943 5.064 4.120 0.000 0.000 0.314 87 V C 0.053 176.089 176.094 -0.098 0.000 1.084 87 V CA -0.568 61.693 62.300 -0.066 0.000 0.963 87 V CB 1.982 33.770 31.823 -0.060 0.000 1.025 87 V HN 0.846 nan 8.190 nan 0.000 0.432 88 G N 3.119 111.880 108.800 -0.066 0.000 2.528 88 G HA2 0.530 4.491 3.960 0.000 0.000 0.289 88 G HA3 0.530 4.491 3.960 0.000 0.000 0.289 88 G C -0.820 174.073 174.900 -0.011 0.000 1.192 88 G CA -0.522 44.559 45.100 -0.032 0.000 0.921 88 G HN 0.882 nan 8.290 nan 0.000 0.512 89 V N 1.118 121.061 119.914 0.050 0.000 2.368 89 V HA 0.141 4.262 4.120 0.000 0.000 0.266 89 V C 1.238 177.351 176.094 0.031 0.000 1.045 89 V CA -0.139 62.183 62.300 0.036 0.000 0.899 89 V CB 1.041 32.932 31.823 0.113 0.000 1.006 89 V HN 0.984 nan 8.190 nan 0.000 0.470 90 Q N 4.365 124.139 119.800 -0.044 0.000 2.137 90 Q HA 0.048 4.389 4.340 0.000 0.000 0.198 90 Q C 0.828 176.812 176.000 -0.027 0.000 0.960 90 Q CA 1.095 56.872 55.803 -0.043 0.000 0.847 90 Q CB 0.417 29.096 28.738 -0.098 0.000 0.915 90 Q HN 0.678 nan 8.270 nan 0.000 0.448 91 K N 0.248 120.614 120.400 -0.056 0.000 2.525 91 K HA 0.396 4.716 4.320 0.000 0.000 0.254 91 K C -1.677 174.941 176.600 0.030 0.000 0.934 91 K CA -0.479 55.804 56.287 -0.006 0.000 0.802 91 K CB 1.498 33.982 32.500 -0.026 0.000 1.295 91 K HN 0.056 nan 8.250 nan 0.000 0.433 92 I N 3.847 124.467 120.570 0.084 0.000 2.354 92 I HA 0.309 4.480 4.170 0.000 0.000 0.292 92 I C -0.711 175.495 176.117 0.149 0.000 0.989 92 I CA -1.182 60.180 61.300 0.104 0.000 1.188 92 I CB 1.977 40.034 38.000 0.095 0.000 1.342 92 I HN 0.244 nan 8.210 nan 0.000 0.457 93 V N 7.350 127.383 119.914 0.199 0.000 2.305 93 V HA 0.259 4.379 4.120 0.000 0.000 0.275 93 V C 0.060 176.343 176.094 0.316 0.000 1.020 93 V CA -0.629 61.823 62.300 0.254 0.000 0.811 93 V CB 1.517 33.502 31.823 0.270 0.000 1.031 93 V HN 0.401 nan 8.190 nan 0.000 0.439 94 V N 3.787 123.847 119.914 0.242 0.000 2.607 94 V HA 0.263 4.383 4.120 0.000 0.000 0.289 94 V C 0.639 176.871 176.094 0.230 0.000 1.053 94 V CA -0.658 61.752 62.300 0.184 0.000 0.996 94 V CB 1.191 33.100 31.823 0.143 0.000 0.995 94 V HN 0.823 nan 8.190 nan 0.000 0.476 95 H N 7.973 126.993 119.070 -0.083 0.000 3.070 95 H HA 0.045 4.601 4.556 0.000 0.000 0.313 95 H C -1.403 173.915 175.328 -0.017 0.000 0.997 95 H CA -1.322 54.502 56.048 -0.374 0.000 1.438 95 H CB 1.560 30.862 29.762 -0.766 0.000 1.455 95 H HN 0.417 nan 8.280 nan 0.000 0.575 96 P HA -0.231 nan 4.420 nan 0.000 0.217 96 P C 0.621 178.022 177.300 0.169 0.000 1.151 96 P CA 1.553 64.697 63.100 0.074 0.000 0.849 96 P CB -0.040 31.680 31.700 0.033 0.000 0.787 97 Y N -2.395 117.955 120.300 0.084 0.000 2.490 97 Y HA 0.099 4.649 4.550 0.000 0.000 0.281 97 Y C 1.518 177.402 175.900 -0.028 0.000 1.174 97 Y CA -1.200 56.756 58.100 -0.239 0.000 1.295 97 Y CB -0.907 36.865 38.460 -1.146 0.000 1.062 97 Y HN 0.102 nan 8.280 nan 0.000 0.522 98 W N 2.870 124.259 121.300 0.148 0.000 2.264 98 W HA 0.032 4.692 4.660 0.000 0.000 0.331 98 W C -0.346 176.224 176.519 0.085 0.000 1.364 98 W CA 0.153 57.580 57.345 0.138 0.000 1.253 98 W CB 0.549 30.070 29.460 0.101 0.000 1.215 98 W HN -0.006 nan 8.180 nan 0.000 0.561 99 N N 4.501 122.690 118.700 -0.851 0.000 2.518 99 N HA 0.006 4.746 4.740 0.000 0.000 0.254 99 N C 0.751 175.368 175.510 -1.488 0.000 0.979 99 N CA 0.010 52.543 53.050 -0.863 0.000 0.930 99 N CB 1.446 39.662 38.487 -0.452 0.000 1.152 99 N HN 0.544 nan 8.380 nan 0.000 0.505 100 T N 1.320 115.219 114.554 -1.092 0.000 2.946 100 T HA -0.075 4.275 4.350 0.000 0.000 0.271 100 T C 0.381 174.881 174.700 -0.333 0.000 1.104 100 T CA 1.318 63.096 62.100 -0.537 0.000 1.114 100 T CB 0.064 68.914 68.868 -0.030 0.000 0.867 100 T HN 0.488 nan 8.240 nan 0.000 0.513 101 D N 0.138 120.318 120.400 -0.367 0.000 2.398 101 D HA 0.144 4.784 4.640 0.000 0.000 0.210 101 D C -0.028 176.124 176.300 -0.248 0.000 1.094 101 D CA 0.135 53.999 54.000 -0.227 0.000 0.839 101 D CB 0.428 41.133 40.800 -0.160 0.000 0.963 101 D HN 0.356 nan 8.370 nan 0.000 0.506 102 D N 0.888 121.067 120.400 -0.369 0.000 2.429 102 D HA 0.013 4.654 4.640 0.000 0.000 0.255 102 D C 0.984 177.094 176.300 -0.316 0.000 1.257 102 D CA -0.401 53.427 54.000 -0.288 0.000 0.890 102 D CB 0.947 41.618 40.800 -0.215 0.000 1.267 102 D HN -0.263 nan 8.370 nan 0.000 0.521 103 V N 3.158 122.928 119.914 -0.241 0.000 2.392 103 V HA -0.175 3.946 4.120 0.000 0.000 0.249 103 V C 2.022 178.058 176.094 -0.096 0.000 1.059 103 V CA 2.611 64.892 62.300 -0.032 0.000 1.051 103 V CB -0.305 31.478 31.823 -0.065 0.000 0.658 103 V HN 0.562 nan 8.190 nan 0.000 0.455 104 A N -0.591 122.037 122.820 -0.319 0.000 2.225 104 A HA 0.134 4.454 4.320 0.000 0.000 0.215 104 A C 2.270 179.799 177.584 -0.091 0.000 1.164 104 A CA 1.564 53.420 52.037 -0.301 0.000 0.710 104 A CB -0.678 18.116 19.000 -0.343 0.000 0.780 104 A HN 0.863 nan 8.150 nan 0.000 0.473 105 A N -1.323 121.458 122.820 -0.065 0.000 2.067 105 A HA 0.440 4.760 4.320 0.000 0.000 0.217 105 A C 1.624 179.207 177.584 -0.001 0.000 1.156 105 A CA 1.530 53.562 52.037 -0.008 0.000 0.683 105 A CB -0.774 18.224 19.000 -0.003 0.000 0.808 105 A HN 2.051 nan 8.150 nan 0.000 0.455 106 G N -2.642 106.191 108.800 0.055 0.000 2.548 106 G HA2 -0.009 3.951 3.960 0.000 0.000 0.208 106 G HA3 -0.009 3.951 3.960 0.000 0.000 0.208 106 G C 0.115 175.083 174.900 0.114 0.000 1.308 106 G CA -0.087 44.993 45.100 -0.033 0.000 0.924 106 G HN 1.081 nan 8.290 nan 0.000 0.540 107 Y N -1.426 118.915 120.300 0.069 0.000 4.324 107 Y HA -0.162 4.388 4.550 0.000 0.000 0.224 107 Y C 0.929 176.739 175.900 -0.150 0.000 1.113 107 Y CA 1.093 59.068 58.100 -0.209 0.000 1.887 107 Y CB -1.751 36.623 38.460 -0.142 0.000 1.602 107 Y HN 0.786 nan 8.280 nan 0.000 0.654 108 D N 1.579 121.959 120.400 -0.033 0.000 2.551 108 D HA 0.480 5.120 4.640 0.000 0.000 0.223 108 D C -0.042 175.994 176.300 -0.440 0.000 1.144 108 D CA 0.326 54.119 54.000 -0.345 0.000 1.025 108 D CB -0.343 40.390 40.800 -0.111 0.000 1.085 108 D HN 0.462 nan 8.370 nan 0.000 0.506 109 I N 0.873 121.143 120.570 -0.500 0.000 2.842 109 I HA 0.660 4.830 4.170 0.000 0.000 0.297 109 I C -1.982 173.999 176.117 -0.227 0.000 1.380 109 I CA -0.588 60.486 61.300 -0.378 0.000 1.018 109 I CB 1.780 39.489 38.000 -0.485 0.000 1.311 109 I HN 0.260 nan 8.210 nan 0.000 0.439 110 A N 6.902 129.702 122.820 -0.033 0.000 2.574 110 A HA 0.772 5.093 4.320 0.000 0.000 0.297 110 A C -2.091 175.618 177.584 0.209 0.000 1.062 110 A CA -0.536 51.592 52.037 0.150 0.000 0.686 110 A CB 1.660 20.640 19.000 -0.033 0.000 1.285 110 A HN 0.619 nan 8.150 nan 0.000 0.403 111 L N 1.259 122.657 121.223 0.292 0.000 2.331 111 L HA 0.664 5.004 4.340 0.000 0.000 0.275 111 L C -0.947 176.115 176.870 0.320 0.000 1.022 111 L CA -0.669 54.321 54.840 0.251 0.000 0.812 111 L CB 1.652 43.747 42.059 0.060 0.000 1.257 111 L HN 0.614 nan 8.230 nan 0.000 0.435 112 L N 3.086 124.506 121.223 0.328 0.000 2.415 112 L HA 0.504 4.844 4.340 0.000 0.000 0.268 112 L C -0.273 176.532 176.870 -0.110 0.000 0.984 112 L CA -0.473 54.435 54.840 0.113 0.000 0.853 112 L CB 1.769 43.833 42.059 0.008 0.000 1.215 112 L HN 0.577 nan 8.230 nan 0.000 0.419 113 R N 3.213 123.377 120.500 -0.560 0.000 2.389 113 R HA 0.522 4.862 4.340 0.000 0.000 0.295 113 R C -0.612 175.378 176.300 -0.517 0.000 1.075 113 R CA -0.377 55.025 56.100 -1.163 0.000 1.005 113 R CB 0.713 30.186 30.300 -1.378 0.000 0.987 113 R HN 0.569 nan 8.270 nan 0.000 0.452 114 L N 3.566 124.526 121.223 -0.438 0.000 2.421 114 L HA 0.278 4.619 4.340 0.000 0.000 0.263 114 L C 1.518 178.276 176.870 -0.186 0.000 1.122 114 L CA -0.368 54.335 54.840 -0.228 0.000 0.804 114 L CB 1.130 43.090 42.059 -0.165 0.000 1.150 114 L HN 0.837 nan 8.230 nan 0.000 0.457 115 A N 1.734 124.489 122.820 -0.109 0.000 1.858 115 A HA -0.086 4.234 4.320 0.000 0.000 0.216 115 A C 0.792 178.331 177.584 -0.075 0.000 1.190 115 A CA 1.143 53.135 52.037 -0.076 0.000 0.617 115 A CB -0.246 18.731 19.000 -0.038 0.000 0.827 115 A HN 0.829 nan 8.150 nan 0.000 0.443 116 Q N -1.197 118.563 119.800 -0.066 0.000 2.416 116 Q HA 0.646 4.986 4.340 0.000 0.000 0.279 116 Q C -1.147 174.817 176.000 -0.061 0.000 1.101 116 Q CA -0.870 54.901 55.803 -0.053 0.000 0.830 116 Q CB 1.588 30.308 28.738 -0.030 0.000 1.402 116 Q HN 0.129 nan 8.270 nan 0.000 0.445 117 S N 1.069 116.742 115.700 -0.046 0.000 2.537 117 S HA 0.348 4.818 4.470 0.000 0.000 0.275 117 S C 0.239 174.827 174.600 -0.020 0.000 1.272 117 S CA -0.874 57.304 58.200 -0.037 0.000 1.050 117 S CB 0.959 64.147 63.200 -0.021 0.000 0.961 117 S HN 0.464 nan 8.310 nan 0.000 0.496 118 V N 1.723 121.628 119.914 -0.015 0.000 2.924 118 V HA 0.383 4.503 4.120 0.000 0.000 0.305 118 V C 0.385 176.483 176.094 0.007 0.000 1.073 118 V CA -0.546 61.750 62.300 -0.006 0.000 1.098 118 V CB 0.210 32.030 31.823 -0.005 0.000 1.000 118 V HN 0.739 nan 8.190 nan 0.000 0.484 119 T N 6.050 120.612 114.554 0.013 0.000 2.761 119 T HA 0.464 4.815 4.350 0.000 0.000 0.296 119 T C 0.048 174.764 174.700 0.027 0.000 0.934 119 T CA -0.163 61.949 62.100 0.019 0.000 1.091 119 T CB 0.204 69.086 68.868 0.024 0.000 0.896 119 T HN 0.560 nan 8.240 nan 0.000 0.515 120 L N 5.013 126.249 121.223 0.023 0.000 2.380 120 L HA 0.410 4.750 4.340 0.000 0.000 0.273 120 L C 0.663 177.541 176.870 0.013 0.000 1.138 120 L CA -0.379 54.475 54.840 0.022 0.000 0.832 120 L CB 0.268 42.337 42.059 0.018 0.000 1.124 120 L HN 0.813 nan 8.230 nan 0.000 0.454 121 N N -0.781 117.923 118.700 0.007 0.000 3.588 121 N HA 0.116 4.857 4.740 0.000 0.000 0.340 121 N C 0.289 175.739 175.510 -0.101 0.000 1.609 121 N CA -0.162 52.868 53.050 -0.034 0.000 0.811 121 N CB 0.275 38.762 38.487 0.000 0.000 2.184 121 N HN 0.281 nan 8.380 nan 0.000 0.577 122 S N -2.055 113.494 115.700 -0.252 0.000 2.481 122 S HA -0.013 4.458 4.470 0.000 0.000 0.231 122 S C 0.640 175.018 174.600 -0.371 0.000 0.996 122 S CA 0.558 58.539 58.200 -0.364 0.000 0.942 122 S CB -0.705 62.179 63.200 -0.527 0.000 0.768 122 S HN 0.519 nan 8.310 nan 0.000 0.520 123 Y N 1.051 121.343 120.300 -0.013 0.000 2.509 123 Y HA 0.461 5.011 4.550 0.000 0.000 0.270 123 Y C 0.594 176.501 175.900 0.011 0.000 1.103 123 Y CA -0.503 57.594 58.100 -0.004 0.000 1.278 123 Y CB 0.290 38.748 38.460 -0.002 0.000 1.087 123 Y HN 0.109 nan 8.280 nan 0.000 0.542 124 V N 2.026 122.018 119.914 0.129 0.000 2.325 124 V HA 0.376 4.497 4.120 0.000 0.000 0.280 124 V C -0.650 175.476 176.094 0.053 0.000 1.016 124 V CA -0.862 61.493 62.300 0.091 0.000 0.818 124 V CB 1.028 32.897 31.823 0.077 0.000 1.019 124 V HN 0.106 nan 8.190 nan 0.000 0.434 125 Q N 3.374 123.208 119.800 0.058 0.000 2.433 125 Q HA 0.696 5.036 4.340 0.000 0.000 0.279 125 Q C -1.065 174.975 176.000 0.066 0.000 1.105 125 Q CA -0.927 54.903 55.803 0.045 0.000 0.815 125 Q CB 3.141 31.895 28.738 0.026 0.000 1.403 125 Q HN 0.586 nan 8.270 nan 0.000 0.435 126 L N 0.627 121.886 121.223 0.060 0.000 2.417 126 L HA 0.498 4.838 4.340 0.000 0.000 0.268 126 L C 0.734 177.654 176.870 0.083 0.000 1.158 126 L CA -0.582 54.301 54.840 0.071 0.000 0.819 126 L CB 0.285 42.379 42.059 0.058 0.000 1.112 126 L HN 0.677 nan 8.230 nan 0.000 0.458 127 G N 1.319 110.177 108.800 0.096 0.000 2.395 127 G HA2 0.465 4.425 3.960 0.000 0.000 0.283 127 G HA3 0.465 4.425 3.960 0.000 0.000 0.283 127 G C -0.441 174.512 174.900 0.088 0.000 1.178 127 G CA -0.433 44.737 45.100 0.117 0.000 0.837 127 G HN 0.324 nan 8.290 nan 0.000 0.518 128 V N 3.075 123.049 119.914 0.100 0.000 2.461 128 V HA 0.257 4.377 4.120 0.000 0.000 0.275 128 V C 0.528 176.644 176.094 0.038 0.000 1.047 128 V CA -0.331 62.011 62.300 0.069 0.000 0.955 128 V CB 0.793 32.669 31.823 0.088 0.000 0.988 128 V HN 0.461 nan 8.190 nan 0.000 0.471 129 L N 7.089 128.311 121.223 -0.003 0.000 2.360 129 L HA 0.535 4.875 4.340 0.000 0.000 0.271 129 L C -1.801 175.008 176.870 -0.102 0.000 1.057 129 L CA -1.740 53.066 54.840 -0.056 0.000 0.803 129 L CB 1.655 43.692 42.059 -0.036 0.000 1.207 129 L HN 0.451 nan 8.230 nan 0.000 0.445 130 P HA 0.081 nan 4.420 nan 0.000 0.273 130 P C -0.857 176.386 177.300 -0.095 0.000 1.250 130 P CA -0.606 62.355 63.100 -0.232 0.000 0.793 130 P CB 0.742 32.127 31.700 -0.525 0.000 1.011 131 R N 0.523 120.995 120.500 -0.046 0.000 2.490 131 R HA 0.396 4.737 4.340 0.000 0.000 0.280 131 R C 0.019 176.306 176.300 -0.022 0.000 1.077 131 R CA -0.428 55.659 56.100 -0.022 0.000 1.065 131 R CB 0.013 30.311 30.300 -0.004 0.000 1.003 131 R HN 0.575 nan 8.270 nan 0.000 0.470 132 A N 2.995 125.804 122.820 -0.019 0.000 2.573 132 A HA 0.257 4.577 4.320 0.000 0.000 0.250 132 A C 1.316 178.886 177.584 -0.023 0.000 1.049 132 A CA 0.944 52.969 52.037 -0.020 0.000 0.767 132 A CB -0.737 18.252 19.000 -0.017 0.000 0.965 132 A HN 1.219 nan 8.150 nan 0.000 0.514 133 G N 2.389 111.170 108.800 -0.031 0.000 2.179 133 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 133 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 133 G C 0.441 175.333 174.900 -0.012 0.000 0.977 133 G CA 0.484 45.563 45.100 -0.035 0.000 0.641 133 G HN 1.332 nan 8.290 nan 0.000 0.533 134 T N 1.992 116.552 114.554 0.010 0.000 2.902 134 T HA 0.450 4.800 4.350 0.000 0.000 0.301 134 T C 0.406 175.146 174.700 0.065 0.000 1.012 134 T CA 0.400 62.529 62.100 0.048 0.000 1.151 134 T CB 1.226 70.152 68.868 0.097 0.000 0.946 134 T HN 0.242 nan 8.240 nan 0.000 0.542 135 I N 4.048 124.643 120.570 0.042 0.000 2.418 135 I HA 0.311 4.481 4.170 0.000 0.000 0.287 135 I C 0.193 176.315 176.117 0.008 0.000 1.008 135 I CA -0.825 60.489 61.300 0.024 0.000 1.104 135 I CB 1.409 39.407 38.000 -0.005 0.000 1.264 135 I HN 0.531 nan 8.210 nan 0.000 0.438 136 L N 4.868 126.078 121.223 -0.022 0.000 2.416 136 L HA 0.361 4.701 4.340 0.000 0.000 0.272 136 L C 1.027 177.865 176.870 -0.053 0.000 1.161 136 L CA -0.291 54.501 54.840 -0.080 0.000 0.845 136 L CB 0.768 42.715 42.059 -0.187 0.000 1.119 136 L HN 0.691 nan 8.230 nan 0.000 0.464 137 A N 2.965 125.756 122.820 -0.048 0.000 2.445 137 A HA 0.077 4.397 4.320 0.000 0.000 0.242 137 A C 0.218 177.779 177.584 -0.039 0.000 1.075 137 A CA -0.350 51.668 52.037 -0.032 0.000 0.777 137 A CB -0.028 18.957 19.000 -0.025 0.000 1.013 137 A HN 0.816 nan 8.150 nan 0.000 0.493 138 N N 1.719 120.401 118.700 -0.029 0.000 2.294 138 N HA -0.130 4.611 4.740 0.000 0.000 0.248 138 N C 0.617 176.108 175.510 -0.032 0.000 1.242 138 N CA 1.603 54.632 53.050 -0.033 0.000 0.848 138 N CB -0.130 38.339 38.487 -0.031 0.000 1.084 138 N HN 0.814 nan 8.380 nan 0.000 0.457 139 N N 1.178 119.853 118.700 -0.041 0.000 2.756 139 N HA -0.229 4.511 4.740 0.000 0.000 0.248 139 N C -1.360 174.132 175.510 -0.030 0.000 1.062 139 N CA 0.346 53.377 53.050 -0.031 0.000 0.696 139 N CB -0.980 37.508 38.487 0.002 0.000 0.946 139 N HN 0.441 nan 8.380 nan 0.000 0.548 140 S N 1.125 116.783 115.700 -0.068 0.000 2.562 140 S HA 0.373 4.844 4.470 0.000 0.000 0.275 140 S C -2.133 172.425 174.600 -0.071 0.000 1.281 140 S CA -0.803 57.358 58.200 -0.065 0.000 1.045 140 S CB 1.659 64.790 63.200 -0.116 0.000 0.962 140 S HN 0.237 nan 8.310 nan 0.000 0.503 141 P HA 0.288 nan 4.420 nan 0.000 0.271 141 P C -0.957 176.388 177.300 0.075 0.000 1.233 141 P CA -0.146 63.023 63.100 0.115 0.000 0.764 141 P CB -0.058 31.816 31.700 0.290 0.000 0.825 142 c N 3.813 122.329 118.600 -0.140 0.000 3.241 142 c HA 0.612 5.182 4.570 0.000 0.000 0.312 142 c C -1.015 172.936 174.090 -0.231 0.000 1.350 142 c CA -0.486 55.834 56.329 -0.014 0.000 1.415 142 c CB 1.466 43.870 42.510 -0.176 0.000 1.770 142 c HN 0.495 nan 8.230 nan 0.000 0.466 143 Y N 0.724 121.011 120.300 -0.022 0.000 2.442 143 Y HA 0.681 5.231 4.550 0.000 0.000 0.344 143 Y C -0.092 175.674 175.900 -0.223 0.000 0.976 143 Y CA -0.706 57.340 58.100 -0.089 0.000 1.040 143 Y CB 1.337 39.755 38.460 -0.071 0.000 1.228 143 Y HN 0.676 nan 8.280 nan 0.000 0.451 144 I N 3.489 124.023 120.570 -0.060 0.000 2.437 144 I HA 0.630 4.800 4.170 0.000 0.000 0.298 144 I C -0.545 175.482 176.117 -0.150 0.000 0.984 144 I CA -0.215 61.038 61.300 -0.078 0.000 1.214 144 I CB 1.089 39.135 38.000 0.077 0.000 1.365 144 I HN 0.798 nan 8.210 nan 0.000 0.469 145 T N 2.819 117.240 114.554 -0.223 0.000 2.876 145 T HA 0.930 5.280 4.350 0.000 0.000 0.289 145 T C -0.381 174.166 174.700 -0.255 0.000 1.014 145 T CA -0.582 61.323 62.100 -0.325 0.000 0.986 145 T CB 1.809 70.338 68.868 -0.565 0.000 1.021 145 T HN 1.046 nan 8.240 nan 0.000 0.458 146 G N 0.255 108.836 108.800 -0.365 0.000 2.328 146 G HA2 0.391 4.351 3.960 0.000 0.000 0.295 146 G HA3 0.391 4.351 3.960 0.000 0.000 0.295 146 G C -1.123 173.527 174.900 -0.417 0.000 1.413 146 G CA -0.854 44.059 45.100 -0.311 0.000 0.817 146 G HN 0.657 nan 8.290 nan 0.000 0.546 147 W N 1.073 122.333 121.300 -0.067 0.000 3.123 147 W HA 0.356 5.016 4.660 0.000 0.000 0.383 147 W C 1.192 177.672 176.519 -0.065 0.000 1.102 147 W CA -0.074 57.164 57.345 -0.177 0.000 1.865 147 W CB 0.791 29.930 29.460 -0.535 0.000 1.111 147 W HN 0.825 nan 8.180 nan 0.000 0.621 148 G N 1.084 109.996 108.800 0.187 0.000 2.647 148 G HA2 0.251 4.211 3.960 0.000 0.000 0.271 148 G HA3 0.251 4.211 3.960 0.000 0.000 0.271 148 G C 0.068 175.037 174.900 0.115 0.000 1.300 148 G CA -0.635 44.571 45.100 0.176 0.000 0.997 148 G HN -0.051 nan 8.290 nan 0.000 0.533 149 L N -0.326 120.960 121.223 0.104 0.000 2.514 149 L HA 0.076 4.416 4.340 0.000 0.000 0.280 149 L C 2.008 178.913 176.870 0.058 0.000 1.223 149 L CA 0.477 55.365 54.840 0.079 0.000 0.864 149 L CB 0.605 42.709 42.059 0.074 0.000 1.118 149 L HN 0.795 nan 8.230 nan 0.000 0.494 150 T N -1.084 113.500 114.554 0.050 0.000 3.014 150 T HA 0.070 4.420 4.350 0.000 0.000 0.250 150 T C 0.694 175.417 174.700 0.038 0.000 1.060 150 T CA -0.173 61.950 62.100 0.039 0.000 1.040 150 T CB 0.148 69.037 68.868 0.035 0.000 0.971 150 T HN 0.550 nan 8.240 nan 0.000 0.497 151 R N 1.636 122.160 120.500 0.040 0.000 2.451 151 R HA 0.402 4.742 4.340 0.000 0.000 0.307 151 R C -0.717 175.606 176.300 0.038 0.000 0.965 151 R CA -0.348 55.773 56.100 0.036 0.000 0.865 151 R CB 1.384 31.704 30.300 0.033 0.000 1.174 151 R HN 0.093 nan 8.270 nan 0.000 0.455 152 T N 3.518 118.093 114.554 0.036 0.000 2.800 152 T HA -0.076 4.274 4.350 0.000 0.000 0.283 152 T C 0.418 175.139 174.700 0.036 0.000 0.999 152 T CA 1.606 63.728 62.100 0.037 0.000 1.176 152 T CB -0.366 68.521 68.868 0.032 0.000 0.973 152 T HN 0.923 nan 8.240 nan 0.000 0.519 153 N N 2.187 120.912 118.700 0.041 0.000 2.815 153 N HA -0.121 4.619 4.740 0.000 0.000 0.248 153 N C 0.259 175.793 175.510 0.039 0.000 1.110 153 N CA 1.244 54.317 53.050 0.039 0.000 0.699 153 N CB -1.210 37.296 38.487 0.032 0.000 1.040 153 N HN 0.876 nan 8.380 nan 0.000 0.555 154 G N -0.897 107.930 108.800 0.044 0.000 3.356 154 G HA2 0.576 4.537 3.960 0.000 0.000 0.178 154 G HA3 0.576 4.537 3.960 0.000 0.000 0.178 154 G C -0.682 174.249 174.900 0.051 0.000 1.175 154 G CA -0.024 45.102 45.100 0.043 0.000 0.840 154 G HN 0.399 nan 8.290 nan 0.000 0.658 155 Q N -0.647 119.185 119.800 0.053 0.000 2.351 155 Q HA 0.697 5.038 4.340 0.000 0.000 0.273 155 Q C -0.887 175.156 176.000 0.072 0.000 1.077 155 Q CA -0.865 54.974 55.803 0.060 0.000 0.843 155 Q CB 2.250 31.019 28.738 0.052 0.000 1.367 155 Q HN 0.329 nan 8.270 nan 0.000 0.449 156 L N 1.367 122.641 121.223 0.085 0.000 2.439 156 L HA 0.394 4.734 4.340 0.000 0.000 0.269 156 L C 0.186 177.112 176.870 0.093 0.000 1.179 156 L CA -0.482 54.422 54.840 0.106 0.000 0.828 156 L CB 0.719 42.855 42.059 0.127 0.000 1.106 156 L HN 0.839 nan 8.230 nan 0.000 0.467 157 A N 2.556 125.442 122.820 0.110 0.000 2.401 157 A HA 0.200 4.520 4.320 0.000 0.000 0.259 157 A C 0.701 178.382 177.584 0.161 0.000 1.103 157 A CA -0.240 51.863 52.037 0.109 0.000 0.789 157 A CB 0.698 19.742 19.000 0.072 0.000 1.035 157 A HN 0.920 nan 8.150 nan 0.000 0.491 158 Q N 0.327 120.196 119.800 0.115 0.000 2.123 158 Q HA -0.017 4.323 4.340 0.000 0.000 0.196 158 Q C 0.676 176.774 176.000 0.164 0.000 0.958 158 Q CA 1.497 57.360 55.803 0.100 0.000 0.841 158 Q CB 0.013 28.786 28.738 0.059 0.000 0.915 158 Q HN 0.939 nan 8.270 nan 0.000 0.455 159 T N -1.308 113.307 114.554 0.102 0.000 2.895 159 T HA 0.417 4.767 4.350 0.000 0.000 0.283 159 T C -0.210 174.365 174.700 -0.208 0.000 1.014 159 T CA -0.932 61.129 62.100 -0.066 0.000 1.037 159 T CB 1.440 70.225 68.868 -0.139 0.000 1.006 159 T HN 0.008 nan 8.240 nan 0.000 0.468 160 L N 2.814 123.732 121.223 -0.509 0.000 2.559 160 L HA 0.203 4.544 4.340 0.000 0.000 0.274 160 L C 0.107 176.707 176.870 -0.450 0.000 1.205 160 L CA 0.779 55.057 54.840 -0.936 0.000 0.907 160 L CB -0.164 41.449 42.059 -0.744 0.000 1.153 160 L HN 0.644 nan 8.230 nan 0.000 0.490 161 Q N 4.489 124.026 119.800 -0.438 0.000 2.248 161 Q HA 0.496 4.836 4.340 0.000 0.000 0.263 161 Q C -0.962 174.949 176.000 -0.148 0.000 1.007 161 Q CA -0.508 55.183 55.803 -0.186 0.000 0.877 161 Q CB 1.984 30.647 28.738 -0.126 0.000 1.315 161 Q HN 0.783 nan 8.270 nan 0.000 0.454 162 Q N -1.001 118.788 119.800 -0.019 0.000 2.418 162 Q HA 0.869 5.210 4.340 0.000 0.000 0.282 162 Q C -1.909 174.165 176.000 0.124 0.000 1.044 162 Q CA -1.082 54.738 55.803 0.029 0.000 0.813 162 Q CB 2.193 31.022 28.738 0.151 0.000 1.428 162 Q HN 0.550 nan 8.270 nan 0.000 0.402 163 A N 1.422 124.333 122.820 0.152 0.000 2.566 163 A HA 0.456 4.776 4.320 0.000 0.000 0.297 163 A C -2.123 175.498 177.584 0.062 0.000 1.059 163 A CA -0.661 51.463 52.037 0.145 0.000 0.691 163 A CB 1.180 20.222 19.000 0.070 0.000 1.282 163 A HN 0.713 nan 8.150 nan 0.000 0.401 164 Y N 1.913 122.125 120.300 -0.147 0.000 2.569 164 Y HA 0.428 4.978 4.550 0.000 0.000 0.332 164 Y C -0.452 175.295 175.900 -0.254 0.000 1.120 164 Y CA 0.056 57.870 58.100 -0.478 0.000 1.416 164 Y CB 0.599 38.864 38.460 -0.324 0.000 1.210 164 Y HN 0.521 nan 8.280 nan 0.000 0.528 165 L N 10.527 131.289 121.223 -0.767 0.000 2.502 165 L HA 0.431 4.771 4.340 0.000 0.000 0.249 165 L C -2.439 174.072 176.870 -0.598 0.000 1.446 165 L CA -2.066 52.469 54.840 -0.508 0.000 0.887 165 L CB 0.831 42.757 42.059 -0.221 0.000 1.126 165 L HN 0.483 nan 8.230 nan 0.000 0.509 166 P HA 0.089 nan 4.420 nan 0.000 0.268 166 P C -0.238 176.911 177.300 -0.251 0.000 1.208 166 P CA -0.026 62.771 63.100 -0.505 0.000 0.777 166 P CB 0.375 31.839 31.700 -0.393 0.000 0.875 167 T N -1.204 113.238 114.554 -0.186 0.000 2.898 167 T HA 0.297 4.647 4.350 0.000 0.000 0.301 167 T C 0.132 174.793 174.700 -0.065 0.000 1.049 167 T CA -0.559 61.468 62.100 -0.121 0.000 1.095 167 T CB 0.238 69.031 68.868 -0.125 0.000 0.976 167 T HN 0.177 nan 8.240 nan 0.000 0.539 168 V N 3.989 123.884 119.914 -0.031 0.000 2.325 168 V HA 0.266 4.386 4.120 0.000 0.000 0.280 168 V C 0.075 176.149 176.094 -0.034 0.000 1.016 168 V CA -1.135 61.144 62.300 -0.035 0.000 0.818 168 V CB 0.608 32.431 31.823 0.001 0.000 1.019 168 V HN 1.151 nan 8.190 nan 0.000 0.434 169 D N 2.726 123.102 120.400 -0.040 0.000 2.370 169 D HA -0.165 4.475 4.640 0.000 0.000 0.235 169 D C 1.074 177.389 176.300 0.025 0.000 1.228 169 D CA 0.092 54.094 54.000 0.002 0.000 0.884 169 D CB 0.734 41.533 40.800 -0.001 0.000 1.201 169 D HN 0.424 nan 8.370 nan 0.000 0.456 170 Y N 1.255 121.532 120.300 -0.039 0.000 2.081 170 Y HA -0.244 4.306 4.550 0.000 0.000 0.280 170 Y C 2.604 178.483 175.900 -0.035 0.000 1.163 170 Y CA 2.861 60.947 58.100 -0.023 0.000 1.135 170 Y CB -0.826 37.625 38.460 -0.015 0.000 0.970 170 Y HN 0.536 nan 8.280 nan 0.000 0.498 171 A N 0.374 123.216 122.820 0.037 0.000 1.896 171 A HA -0.281 4.040 4.320 0.000 0.000 0.220 171 A C 2.324 179.803 177.584 -0.175 0.000 1.206 171 A CA 2.621 54.627 52.037 -0.053 0.000 0.647 171 A CB -1.264 17.732 19.000 -0.008 0.000 0.828 171 A HN 0.597 nan 8.150 nan 0.000 0.455 172 I N -1.689 118.752 120.570 -0.214 0.000 2.235 172 I HA -0.218 3.952 4.170 0.000 0.000 0.241 172 I C 2.642 178.466 176.117 -0.489 0.000 1.085 172 I CA 1.038 62.106 61.300 -0.386 0.000 1.378 172 I CB -0.632 37.089 38.000 -0.465 0.000 1.076 172 I HN 0.506 nan 8.210 nan 0.000 0.415 173 c N 1.206 119.600 118.600 -0.342 0.000 2.403 173 c HA -0.177 4.393 4.570 0.000 0.000 0.277 173 c C 3.169 177.236 174.090 -0.039 0.000 1.248 173 c CA 1.858 58.117 56.329 -0.116 0.000 1.762 173 c CB -1.087 41.436 42.510 0.022 0.000 2.014 173 c HN 0.663 nan 8.230 nan 0.000 0.486 174 S N 0.448 115.972 115.700 -0.292 0.000 2.603 174 S HA 0.065 4.535 4.470 0.000 0.000 0.220 174 S C 0.644 175.167 174.600 -0.127 0.000 0.967 174 S CA 0.517 58.541 58.200 -0.294 0.000 0.920 174 S CB -0.630 62.089 63.200 -0.802 0.000 0.773 174 S HN 0.800 nan 8.310 nan 0.000 0.529 175 S N 1.949 117.596 115.700 -0.088 0.000 2.585 175 S HA 0.267 4.737 4.470 0.000 0.000 0.273 175 S C 1.433 176.073 174.600 0.067 0.000 1.339 175 S CA -0.090 58.102 58.200 -0.014 0.000 1.028 175 S CB 1.121 64.311 63.200 -0.017 0.000 0.906 175 S HN 0.526 nan 8.310 nan 0.000 0.528 176 S N 2.019 117.746 115.700 0.045 0.000 2.374 176 S HA -0.213 4.257 4.470 0.000 0.000 0.227 176 S C 1.881 176.499 174.600 0.030 0.000 1.037 176 S CA 1.481 59.702 58.200 0.035 0.000 1.024 176 S CB -1.600 61.610 63.200 0.017 0.000 0.861 176 S HN 1.135 nan 8.310 nan 0.000 0.456 177 S N -0.173 115.568 115.700 0.069 0.000 2.474 177 S HA 0.070 4.540 4.470 0.000 0.000 0.235 177 S C 1.098 175.629 174.600 -0.114 0.000 0.997 177 S CA 0.431 58.633 58.200 0.002 0.000 0.949 177 S CB -0.544 62.686 63.200 0.051 0.000 0.766 177 S HN 0.645 nan 8.310 nan 0.000 0.517 178 Y N -0.750 119.479 120.300 -0.119 0.000 2.800 178 Y HA 0.402 4.952 4.550 0.000 0.000 0.176 178 Y C 1.559 177.288 175.900 -0.285 0.000 0.915 178 Y CA -0.499 57.491 58.100 -0.183 0.000 1.372 178 Y CB -0.545 37.880 38.460 -0.058 0.000 1.069 178 Y HN 0.161 nan 8.280 nan 0.000 0.446 179 W N 0.242 121.655 121.300 0.188 0.000 3.177 179 W HA 0.357 5.017 4.660 0.000 0.000 0.309 179 W C 1.331 177.885 176.519 0.058 0.000 1.224 179 W CA 0.704 58.116 57.345 0.111 0.000 1.718 179 W CB 0.045 29.588 29.460 0.138 0.000 1.078 179 W HN 0.602 nan 8.180 nan 0.000 0.618 180 G N 1.442 110.369 108.800 0.211 0.000 2.614 180 G HA2 -0.488 3.472 3.960 0.000 0.000 0.303 180 G HA3 -0.488 3.472 3.960 0.000 0.000 0.303 180 G C 1.195 176.164 174.900 0.115 0.000 1.270 180 G CA 1.423 46.592 45.100 0.114 0.000 0.988 180 G HN 0.446 nan 8.290 nan 0.000 0.551 181 S N -1.010 114.752 115.700 0.103 0.000 2.555 181 S HA 0.032 4.502 4.470 0.000 0.000 0.230 181 S C 2.089 176.760 174.600 0.118 0.000 0.978 181 S CA 2.064 60.322 58.200 0.096 0.000 0.934 181 S CB -0.365 62.878 63.200 0.071 0.000 0.766 181 S HN 0.931 nan 8.310 nan 0.000 0.533 182 T N 2.456 117.116 114.554 0.177 0.000 2.746 182 T HA -0.001 4.349 4.350 0.000 0.000 0.267 182 T C 0.917 175.686 174.700 0.116 0.000 1.039 182 T CA 1.230 63.420 62.100 0.150 0.000 1.142 182 T CB -0.647 68.412 68.868 0.318 0.000 0.866 182 T HN 0.623 nan 8.240 nan 0.000 0.444 183 V N 0.377 120.390 119.914 0.166 0.000 2.546 183 V HA 0.646 4.766 4.120 0.000 0.000 0.284 183 V C -0.301 175.921 176.094 0.214 0.000 1.050 183 V CA -1.220 61.166 62.300 0.144 0.000 0.981 183 V CB 1.063 32.953 31.823 0.110 0.000 0.990 183 V HN -0.064 nan 8.190 nan 0.000 0.474 184 K N 3.040 123.559 120.400 0.198 0.000 2.211 184 K HA 0.455 4.775 4.320 0.000 0.000 0.237 184 K C 0.783 177.487 176.600 0.172 0.000 1.002 184 K CA -0.661 55.738 56.287 0.186 0.000 0.885 184 K CB 0.816 33.331 32.500 0.025 0.000 1.136 184 K HN 0.689 nan 8.250 nan 0.000 0.448 185 N N -0.244 118.403 118.700 -0.089 0.000 2.364 185 N HA -0.141 4.599 4.740 0.000 0.000 0.183 185 N C 0.508 175.918 175.510 -0.166 0.000 1.022 185 N CA 1.222 54.054 53.050 -0.363 0.000 0.883 185 N CB 0.075 38.260 38.487 -0.504 0.000 0.965 185 N HN 0.535 nan 8.380 nan 0.000 0.438 186 S N -1.092 114.533 115.700 -0.124 0.000 2.720 186 S HA 0.156 4.626 4.470 0.000 0.000 0.222 186 S C 0.454 175.062 174.600 0.012 0.000 0.958 186 S CA -0.104 58.034 58.200 -0.103 0.000 0.943 186 S CB -0.319 62.772 63.200 -0.182 0.000 0.779 186 S HN 0.142 nan 8.310 nan 0.000 0.526 187 M N 0.528 120.146 119.600 0.030 0.000 2.761 187 M HA 0.614 5.094 4.480 0.000 0.000 0.305 187 M C -1.244 175.099 176.300 0.071 0.000 1.235 187 M CA -0.937 54.396 55.300 0.054 0.000 0.850 187 M CB 2.362 34.979 32.600 0.029 0.000 1.744 187 M HN -0.107 nan 8.290 nan 0.000 0.480 188 V N 0.221 120.182 119.914 0.079 0.000 2.789 188 V HA 0.485 4.605 4.120 0.000 0.000 0.311 188 V C -1.129 175.043 176.094 0.131 0.000 1.073 188 V CA -0.793 61.556 62.300 0.082 0.000 0.921 188 V CB 2.042 33.884 31.823 0.031 0.000 1.009 188 V HN 0.969 nan 8.190 nan 0.000 0.426 189 c N 3.379 122.037 118.600 0.098 0.000 2.417 189 c HA 0.977 5.547 4.570 0.000 0.000 0.324 189 c C 0.418 174.572 174.090 0.107 0.000 1.240 189 c CA -0.548 55.862 56.329 0.134 0.000 1.632 189 c CB 0.680 43.271 42.510 0.135 0.000 2.241 189 c HN 1.078 nan 8.230 nan 0.000 0.499 190 A N 2.265 125.193 122.820 0.180 0.000 2.515 190 A HA 0.933 5.254 4.320 0.000 0.000 0.298 190 A C 0.201 177.838 177.584 0.090 0.000 1.059 190 A CA 0.496 52.569 52.037 0.060 0.000 0.698 190 A CB 0.871 19.841 19.000 -0.051 0.000 1.289 190 A HN 2.446 nan 8.150 nan 0.000 0.404 191 G N 0.904 109.702 108.800 -0.003 0.000 2.514 191 G HA2 0.333 4.293 3.960 0.000 0.000 0.265 191 G HA3 0.333 4.293 3.960 0.000 0.000 0.265 191 G C 1.546 176.493 174.900 0.078 0.000 1.150 191 G CA 1.660 46.768 45.100 0.014 0.000 0.959 191 G HN 2.899 nan 8.290 nan 0.000 0.556 192 G N -0.509 108.340 108.800 0.082 0.000 2.136 192 G HA2 -0.021 3.939 3.960 0.000 0.000 0.242 192 G HA3 -0.021 3.939 3.960 0.000 0.000 0.242 192 G C 0.692 175.612 174.900 0.034 0.000 0.989 192 G CA 1.427 46.573 45.100 0.077 0.000 0.682 192 G HN 2.245 nan 8.290 nan 0.000 0.522 193 D N -0.211 120.210 120.400 0.035 0.000 2.328 193 D HA 0.367 5.008 4.640 0.000 0.000 0.226 193 D C 1.876 178.182 176.300 0.009 0.000 1.066 193 D CA 0.685 54.701 54.000 0.026 0.000 0.861 193 D CB -0.539 40.286 40.800 0.043 0.000 0.912 193 D HN 1.524 nan 8.370 nan 0.000 0.521 194 G N -0.382 108.417 108.800 -0.000 0.000 2.304 194 G HA2 -0.378 3.582 3.960 0.000 0.000 0.252 194 G HA3 -0.378 3.582 3.960 0.000 0.000 0.252 194 G C 1.078 175.983 174.900 0.009 0.000 1.014 194 G CA 0.524 45.621 45.100 -0.006 0.000 0.619 194 G HN 0.372 nan 8.290 nan 0.000 0.525 195 V N 0.416 120.343 119.914 0.021 0.000 2.581 195 V HA 0.327 4.447 4.120 0.000 0.000 0.240 195 V C 1.477 177.592 176.094 0.034 0.000 1.054 195 V CA 1.740 64.056 62.300 0.028 0.000 1.076 195 V CB -0.017 31.827 31.823 0.035 0.000 0.748 195 V HN 0.383 nan 8.190 nan 0.000 0.474 196 R N 0.262 120.785 120.500 0.038 0.000 2.637 196 R HA 0.687 5.027 4.340 0.000 0.000 0.291 196 R C -0.571 175.750 176.300 0.035 0.000 0.963 196 R CA 0.322 56.446 56.100 0.038 0.000 0.901 196 R CB 2.047 32.373 30.300 0.044 0.000 1.160 196 R HN 0.517 nan 8.270 nan 0.000 0.457 197 S N -0.184 115.538 115.700 0.037 0.000 2.656 197 S HA 0.449 4.919 4.470 0.000 0.000 0.265 197 S C -0.466 174.153 174.600 0.031 0.000 1.110 197 S CA -0.809 57.416 58.200 0.041 0.000 0.821 197 S CB 0.666 63.890 63.200 0.041 0.000 1.099 197 S HN 0.679 nan 8.310 nan 0.000 0.471 198 G N -0.688 108.117 108.800 0.010 0.000 2.588 198 G HA2 0.629 4.589 3.960 0.000 0.000 0.281 198 G HA3 0.629 4.589 3.960 0.000 0.000 0.281 198 G C -0.326 174.576 174.900 0.003 0.000 1.236 198 G CA -0.234 44.862 45.100 -0.008 0.000 0.969 198 G HN 1.252 nan 8.290 nan 0.000 0.504 199 c N -2.136 116.476 118.600 0.021 0.000 3.320 199 c HA 0.472 5.042 4.570 0.000 0.000 0.335 199 c C -0.791 173.342 174.090 0.071 0.000 1.430 199 c CA -0.759 55.598 56.329 0.046 0.000 1.271 199 c CB 1.248 43.789 42.510 0.052 0.000 1.609 199 c HN 0.796 nan 8.230 nan 0.000 0.457 200 Q N 0.963 120.814 119.800 0.085 0.000 2.436 200 Q HA 0.378 4.719 4.340 0.000 0.000 0.326 200 Q C 0.986 177.074 176.000 0.148 0.000 1.079 200 Q CA 2.174 58.044 55.803 0.111 0.000 1.049 200 Q CB -0.104 28.697 28.738 0.106 0.000 1.047 200 Q HN 1.452 nan 8.270 nan 0.000 0.386 201 G N 2.628 111.532 108.800 0.173 0.000 2.231 201 G HA2 -0.188 3.772 3.960 0.000 0.000 0.206 201 G HA3 -0.188 3.772 3.960 0.000 0.000 0.206 201 G C 0.398 175.478 174.900 0.300 0.000 0.996 201 G CA 0.042 45.302 45.100 0.266 0.000 0.645 201 G HN 0.600 nan 8.290 nan 0.000 0.498 202 D N 0.980 121.486 120.400 0.177 0.000 2.354 202 D HA 0.233 4.874 4.640 0.000 0.000 0.209 202 D C 1.334 177.681 176.300 0.079 0.000 1.015 202 D CA 0.530 54.609 54.000 0.133 0.000 0.867 202 D CB 0.301 41.135 40.800 0.057 0.000 0.933 202 D HN 0.312 nan 8.370 nan 0.000 0.520 203 S N -0.570 115.171 115.700 0.068 0.000 2.558 203 S HA 0.270 4.740 4.470 0.000 0.000 0.287 203 S C 1.588 176.158 174.600 -0.051 0.000 1.321 203 S CA 0.937 59.148 58.200 0.018 0.000 1.048 203 S CB 0.852 64.109 63.200 0.095 0.000 0.844 203 S HN 0.482 nan 8.310 nan 0.000 0.512 204 G N 2.064 110.806 108.800 -0.097 0.000 2.267 204 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 204 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 204 G C 0.525 175.413 174.900 -0.021 0.000 0.998 204 G CA 0.243 45.279 45.100 -0.106 0.000 0.620 204 G HN 1.144 nan 8.290 nan 0.000 0.529 205 G N 0.935 109.748 108.800 0.022 0.000 2.683 205 G HA2 0.545 4.505 3.960 0.000 0.000 0.260 205 G HA3 0.545 4.505 3.960 0.000 0.000 0.260 205 G C -1.729 173.176 174.900 0.009 0.000 1.238 205 G CA 0.050 45.174 45.100 0.041 0.000 0.934 205 G HN 0.469 nan 8.290 nan 0.000 0.534 206 P HA 0.408 nan 4.420 nan 0.000 0.285 206 P C -1.291 175.762 177.300 -0.411 0.000 1.285 206 P CA -0.714 62.222 63.100 -0.273 0.000 0.854 206 P CB 2.154 33.571 31.700 -0.472 0.000 1.180 207 L N 2.200 123.120 121.223 -0.505 0.000 2.377 207 L HA 0.382 4.722 4.340 0.000 0.000 0.270 207 L C -0.586 176.009 176.870 -0.457 0.000 0.991 207 L CA -0.480 54.005 54.840 -0.591 0.000 0.851 207 L CB 0.162 41.620 42.059 -1.001 0.000 1.218 207 L HN 0.323 nan 8.230 nan 0.000 0.420 208 H N 4.197 123.171 119.070 -0.160 0.000 2.668 208 H HA 0.355 4.911 4.556 0.000 0.000 0.303 208 H C -0.665 174.811 175.328 0.247 0.000 1.074 208 H CA -0.367 55.696 56.048 0.025 0.000 1.406 208 H CB 0.936 30.589 29.762 -0.183 0.000 1.442 208 H HN 0.584 nan 8.280 nan 0.000 0.482 209 c N 4.628 123.504 118.600 0.460 0.000 2.417 209 c HA 0.237 4.807 4.570 0.000 0.000 0.324 209 c C 0.337 174.641 174.090 0.357 0.000 1.240 209 c CA -0.927 55.593 56.329 0.318 0.000 1.632 209 c CB 1.734 44.176 42.510 -0.113 0.000 2.241 209 c HN 0.651 nan 8.230 nan 0.000 0.499 210 L N 4.153 125.448 121.223 0.120 0.000 2.265 210 L HA 0.635 4.975 4.340 0.000 0.000 0.288 210 L C -0.888 175.916 176.870 -0.109 0.000 1.058 210 L CA 0.352 55.032 54.840 -0.265 0.000 0.809 210 L CB 0.996 42.787 42.059 -0.447 0.000 1.179 210 L HN 0.566 nan 8.230 nan 0.000 0.429 211 V N 5.344 125.213 119.914 -0.076 0.000 2.419 211 V HA 0.318 4.438 4.120 0.000 0.000 0.287 211 V C 0.101 176.177 176.094 -0.030 0.000 1.017 211 V CA -0.804 61.477 62.300 -0.031 0.000 0.844 211 V CB 1.116 32.954 31.823 0.025 0.000 1.011 211 V HN 0.950 nan 8.190 nan 0.000 0.429 212 N N 3.932 122.608 118.700 -0.040 0.000 2.756 212 N HA -0.199 4.541 4.740 0.000 0.000 0.248 212 N C 1.175 176.657 175.510 -0.046 0.000 1.062 212 N CA 1.054 54.084 53.050 -0.033 0.000 0.696 212 N CB -0.871 37.608 38.487 -0.013 0.000 0.946 212 N HN 1.398 nan 8.380 nan 0.000 0.548 213 G N -1.387 107.363 108.800 -0.083 0.000 2.267 213 G HA2 -0.407 3.553 3.960 0.000 0.000 0.257 213 G HA3 -0.407 3.553 3.960 0.000 0.000 0.257 213 G C 0.021 174.856 174.900 -0.110 0.000 0.998 213 G CA 0.817 45.858 45.100 -0.098 0.000 0.620 213 G HN 0.634 nan 8.290 nan 0.000 0.529 214 Q N 0.112 119.867 119.800 -0.076 0.000 2.271 214 Q HA 0.685 5.025 4.340 0.000 0.000 0.258 214 Q C -0.800 175.203 176.000 0.005 0.000 0.936 214 Q CA -0.919 54.877 55.803 -0.012 0.000 0.909 214 Q CB 0.566 29.326 28.738 0.036 0.000 1.253 214 Q HN 0.262 nan 8.270 nan 0.000 0.440 215 Y N 1.610 121.980 120.300 0.117 0.000 2.320 215 Y HA 0.726 5.276 4.550 0.000 0.000 0.324 215 Y C -0.118 175.900 175.900 0.195 0.000 1.190 215 Y CA -0.110 58.102 58.100 0.187 0.000 1.215 215 Y CB 1.910 40.495 38.460 0.208 0.000 1.221 215 Y HN 0.729 nan 8.280 nan 0.000 0.486 216 A N 1.534 124.641 122.820 0.478 0.000 2.566 216 A HA 0.568 4.888 4.320 0.000 0.000 0.297 216 A C -1.793 175.950 177.584 0.266 0.000 1.059 216 A CA -0.775 51.431 52.037 0.282 0.000 0.691 216 A CB 0.687 19.764 19.000 0.129 0.000 1.282 216 A HN 0.409 nan 8.150 nan 0.000 0.401 217 V N 4.328 124.307 119.914 0.108 0.000 2.390 217 V HA 0.089 4.210 4.120 0.000 0.000 0.260 217 V C 1.115 177.168 176.094 -0.068 0.000 1.043 217 V CA 0.330 62.630 62.300 0.001 0.000 1.047 217 V CB -0.732 31.075 31.823 -0.027 0.000 1.066 217 V HN 0.986 nan 8.190 nan 0.000 0.481 218 H N 3.161 122.186 119.070 -0.074 0.000 2.525 218 H HA 0.223 4.780 4.556 0.000 0.000 0.275 218 H C 1.133 176.407 175.328 -0.089 0.000 0.984 218 H CA 0.839 56.846 56.048 -0.068 0.000 1.264 218 H CB 1.212 30.926 29.762 -0.081 0.000 1.432 218 H HN 0.687 nan 8.280 nan 0.000 0.549 219 G N 0.231 108.993 108.800 -0.063 0.000 2.619 219 G HA2 0.455 4.415 3.960 0.000 0.000 0.296 219 G HA3 0.455 4.415 3.960 0.000 0.000 0.296 219 G C -1.406 173.538 174.900 0.074 0.000 1.334 219 G CA -0.373 44.715 45.100 -0.020 0.000 0.934 219 G HN -0.016 nan 8.290 nan 0.000 0.476 220 V N 0.943 120.961 119.914 0.173 0.000 2.409 220 V HA 0.344 4.464 4.120 0.000 0.000 0.291 220 V C 0.394 176.582 176.094 0.157 0.000 1.020 220 V CA -0.678 61.695 62.300 0.121 0.000 0.848 220 V CB 1.480 33.300 31.823 -0.004 0.000 0.990 220 V HN 0.823 nan 8.190 nan 0.000 0.430 221 T N 3.599 118.231 114.554 0.131 0.000 2.778 221 T HA 0.018 4.368 4.350 0.000 0.000 0.282 221 T C 1.039 175.620 174.700 -0.199 0.000 0.983 221 T CA 0.841 62.784 62.100 -0.262 0.000 1.193 221 T CB 0.764 69.518 68.868 -0.189 0.000 0.938 221 T HN 0.813 nan 8.240 nan 0.000 0.523 222 S N 2.553 118.054 115.700 -0.333 0.000 2.877 222 S HA 0.494 4.965 4.470 0.000 0.000 0.230 222 S C -0.005 174.578 174.600 -0.028 0.000 0.999 222 S CA -0.249 57.906 58.200 -0.074 0.000 0.866 222 S CB 0.158 63.313 63.200 -0.074 0.000 0.819 222 S HN 0.691 nan 8.310 nan 0.000 0.607 223 F N 0.568 120.361 119.950 -0.262 0.000 2.831 223 F HA 0.787 5.315 4.527 0.000 0.000 0.318 223 F C -0.903 174.780 175.800 -0.195 0.000 1.174 223 F CA -1.053 56.812 58.000 -0.224 0.000 0.918 223 F CB 1.258 40.112 39.000 -0.243 0.000 1.364 223 F HN 0.101 nan 8.300 nan 0.000 0.475 224 V N -1.553 118.531 119.914 0.284 0.000 3.165 224 V HA 0.837 4.957 4.120 0.000 0.000 0.309 224 V C -0.312 176.121 176.094 0.564 0.000 1.267 224 V CA -0.528 61.980 62.300 0.348 0.000 1.067 224 V CB 0.795 32.728 31.823 0.183 0.000 1.082 224 V HN 1.428 nan 8.190 nan 0.000 0.451 225 S N 0.739 116.794 115.700 0.592 0.000 2.592 225 S HA 0.354 4.824 4.470 0.000 0.000 0.271 225 S C 1.025 175.752 174.600 0.211 0.000 1.326 225 S CA -0.394 58.080 58.200 0.456 0.000 1.024 225 S CB 1.037 64.301 63.200 0.107 0.000 0.921 225 S HN 0.799 nan 8.310 nan 0.000 0.527 226 R N 1.840 122.429 120.500 0.149 0.000 2.200 226 R HA -0.017 4.323 4.340 0.000 0.000 0.234 226 R C 1.771 178.101 176.300 0.050 0.000 1.127 226 R CA 1.010 57.157 56.100 0.079 0.000 0.989 226 R CB -1.034 29.295 30.300 0.050 0.000 0.869 226 R HN 0.710 nan 8.270 nan 0.000 0.459 227 L N -0.278 120.966 121.223 0.034 0.000 2.465 227 L HA 0.022 4.363 4.340 0.000 0.000 0.224 227 L C 1.095 177.976 176.870 0.017 0.000 1.145 227 L CA 0.619 55.463 54.840 0.007 0.000 0.834 227 L CB -0.352 41.688 42.059 -0.031 0.000 0.944 227 L HN 0.311 nan 8.230 nan 0.000 0.451 228 G N -2.680 106.146 108.800 0.043 0.000 2.351 228 G HA2 -0.048 3.912 3.960 0.000 0.000 0.353 228 G HA3 -0.048 3.912 3.960 0.000 0.000 0.353 228 G C -0.141 174.796 174.900 0.062 0.000 1.358 228 G CA -0.462 44.664 45.100 0.045 0.000 0.995 228 G HN -0.150 nan 8.290 nan 0.000 0.611 229 c N 0.246 118.878 118.600 0.054 0.000 3.083 229 c HA 0.118 4.688 4.570 0.000 0.000 0.291 229 c C 1.670 175.790 174.090 0.050 0.000 1.277 229 c CA 1.062 57.425 56.329 0.057 0.000 1.748 229 c CB -1.016 41.522 42.510 0.047 0.000 2.149 229 c HN 0.851 nan 8.230 nan 0.000 0.480 230 N N 1.639 120.359 118.700 0.035 0.000 2.549 230 N HA 0.164 4.904 4.740 0.000 0.000 0.267 230 N C -1.162 174.352 175.510 0.007 0.000 1.182 230 N CA 0.428 53.493 53.050 0.025 0.000 1.019 230 N CB 0.259 38.759 38.487 0.023 0.000 1.380 230 N HN 0.285 nan 8.380 nan 0.000 0.505 231 V N 1.778 121.690 119.914 -0.003 0.000 2.409 231 V HA 0.188 4.308 4.120 0.000 0.000 0.291 231 V C 0.479 176.521 176.094 -0.086 0.000 1.020 231 V CA -0.751 61.520 62.300 -0.047 0.000 0.848 231 V CB 1.654 33.439 31.823 -0.062 0.000 0.990 231 V HN 0.519 nan 8.190 nan 0.000 0.430 232 T N 5.734 120.227 114.554 -0.102 0.000 2.905 232 T HA 0.096 4.446 4.350 0.000 0.000 0.299 232 T C 0.970 175.509 174.700 -0.268 0.000 1.024 232 T CA 0.512 62.528 62.100 -0.140 0.000 1.151 232 T CB -0.188 68.607 68.868 -0.121 0.000 0.987 232 T HN 0.751 nan 8.240 nan 0.000 0.535 233 R N 1.084 121.375 120.500 -0.349 0.000 3.651 233 R HA -0.133 4.207 4.340 0.000 0.000 0.292 233 R C -0.422 175.507 176.300 -0.618 0.000 1.161 233 R CA 0.575 56.212 56.100 -0.771 0.000 0.787 233 R CB -0.708 28.964 30.300 -1.047 0.000 1.249 233 R HN 0.377 nan 8.270 nan 0.000 0.476 234 K N -0.378 119.831 120.400 -0.318 0.000 3.350 234 K HA 0.199 4.519 4.320 0.000 0.000 0.167 234 K C -2.525 174.197 176.600 0.204 0.000 1.058 234 K CA -1.435 54.654 56.287 -0.330 0.000 0.783 234 K CB 1.315 33.569 32.500 -0.409 0.000 0.872 234 K HN 0.080 nan 8.250 nan 0.000 0.561 235 P HA -0.051 nan 4.420 nan 0.000 0.267 235 P C -0.077 177.402 177.300 0.299 0.000 1.201 235 P CA 0.208 63.486 63.100 0.298 0.000 0.775 235 P CB 0.451 32.327 31.700 0.295 0.000 0.854 236 T N 1.196 115.824 114.554 0.123 0.000 2.940 236 T HA 0.165 4.516 4.350 0.000 0.000 0.309 236 T C 0.297 174.831 174.700 -0.277 0.000 1.056 236 T CA 0.041 62.068 62.100 -0.122 0.000 1.137 236 T CB 0.025 68.778 68.868 -0.193 0.000 0.976 236 T HN 0.128 nan 8.240 nan 0.000 0.547 237 V N 4.403 123.874 119.914 -0.739 0.000 2.459 237 V HA 0.591 4.712 4.120 0.000 0.000 0.295 237 V C -0.659 174.918 176.094 -0.860 0.000 1.029 237 V CA -0.788 61.027 62.300 -0.808 0.000 0.874 237 V CB 1.013 31.916 31.823 -1.532 0.000 0.985 237 V HN 0.688 nan 8.190 nan 0.000 0.438 238 F N 0.603 120.354 119.950 -0.332 0.000 2.579 238 F HA 0.583 5.110 4.527 0.000 0.000 0.324 238 F C 0.777 176.490 175.800 -0.145 0.000 1.058 238 F CA -0.922 56.954 58.000 -0.207 0.000 0.944 238 F CB 1.460 40.378 39.000 -0.138 0.000 1.245 238 F HN 0.304 nan 8.300 nan 0.000 0.477 239 T N 1.349 115.952 114.554 0.082 0.000 2.919 239 T HA 0.174 4.524 4.350 0.000 0.000 0.302 239 T C 0.240 175.014 174.700 0.124 0.000 1.031 239 T CA -0.435 61.695 62.100 0.051 0.000 1.127 239 T CB 0.336 69.157 68.868 -0.078 0.000 0.952 239 T HN 0.406 nan 8.240 nan 0.000 0.540 240 R N 3.180 123.786 120.500 0.176 0.000 2.248 240 R HA 0.203 4.544 4.340 0.000 0.000 0.337 240 R C 1.113 177.552 176.300 0.232 0.000 1.085 240 R CA -0.282 55.911 56.100 0.155 0.000 0.934 240 R CB -0.012 30.341 30.300 0.089 0.000 1.034 240 R HN 0.517 nan 8.270 nan 0.000 0.465 241 V N 2.783 122.788 119.914 0.152 0.000 2.287 241 V HA -0.315 3.805 4.120 0.000 0.000 0.248 241 V C 2.246 178.420 176.094 0.133 0.000 1.053 241 V CA 2.372 64.763 62.300 0.152 0.000 1.027 241 V CB -0.535 31.305 31.823 0.029 0.000 0.646 241 V HN 0.921 nan 8.190 nan 0.000 0.447 242 S N 0.953 116.676 115.700 0.038 0.000 2.493 242 S HA -0.102 4.368 4.470 0.000 0.000 0.243 242 S C 1.727 176.314 174.600 -0.023 0.000 0.991 242 S CA 1.268 59.466 58.200 -0.003 0.000 0.957 242 S CB -0.429 62.767 63.200 -0.007 0.000 0.756 242 S HN 0.633 nan 8.310 nan 0.000 0.521 243 A N -0.517 122.274 122.820 -0.048 0.000 2.238 243 A HA 0.422 4.742 4.320 0.000 0.000 0.210 243 A C 0.920 178.190 177.584 -0.523 0.000 1.179 243 A CA -0.019 51.839 52.037 -0.298 0.000 0.827 243 A CB -0.269 18.470 19.000 -0.435 0.000 0.856 243 A HN 0.642 nan 8.150 nan 0.000 0.488 244 Y N -1.052 119.290 120.300 0.070 0.000 2.641 244 Y HA 0.255 4.805 4.550 0.000 0.000 0.248 244 Y C 1.535 177.554 175.900 0.198 0.000 1.170 244 Y CA -0.917 57.290 58.100 0.178 0.000 1.201 244 Y CB 0.286 38.887 38.460 0.234 0.000 1.232 244 Y HN 0.120 nan 8.280 nan 0.000 0.537 245 I N -0.335 120.339 120.570 0.174 0.000 2.151 245 I HA -0.368 3.802 4.170 0.000 0.000 0.243 245 I C 2.531 178.695 176.117 0.078 0.000 1.080 245 I CA 1.784 63.142 61.300 0.097 0.000 1.339 245 I CB -1.275 36.742 38.000 0.030 0.000 1.039 245 I HN 0.261 nan 8.210 nan 0.000 0.409 246 S N 0.037 115.787 115.700 0.084 0.000 2.359 246 S HA -0.265 4.205 4.470 0.000 0.000 0.224 246 S C 1.955 176.614 174.600 0.097 0.000 1.035 246 S CA 1.715 59.953 58.200 0.063 0.000 1.018 246 S CB -0.613 62.622 63.200 0.060 0.000 0.876 246 S HN 0.536 nan 8.310 nan 0.000 0.448 247 W N 1.840 123.161 121.300 0.034 0.000 2.335 247 W HA -0.092 4.568 4.660 0.000 0.000 0.311 247 W C 1.805 178.316 176.519 -0.015 0.000 1.213 247 W CA 1.698 59.067 57.345 0.041 0.000 1.274 247 W CB -0.713 28.852 29.460 0.175 0.000 1.148 247 W HN 0.341 nan 8.180 nan 0.000 0.498 248 I N 1.175 121.695 120.570 -0.084 0.000 2.118 248 I HA -0.439 3.731 4.170 0.000 0.000 0.241 248 I C 2.294 178.131 176.117 -0.467 0.000 1.070 248 I CA 1.882 62.935 61.300 -0.413 0.000 1.327 248 I CB -0.900 37.032 38.000 -0.112 0.000 1.034 248 I HN 0.074 nan 8.210 nan 0.000 0.405 249 N N 1.013 119.554 118.700 -0.265 0.000 2.120 249 N HA -0.166 4.575 4.740 0.000 0.000 0.188 249 N C 1.547 176.887 175.510 -0.285 0.000 1.024 249 N CA 1.259 54.161 53.050 -0.248 0.000 0.852 249 N CB -0.658 37.747 38.487 -0.136 0.000 1.003 249 N HN 0.430 nan 8.380 nan 0.000 0.424 250 N N 0.873 119.410 118.700 -0.271 0.000 2.120 250 N HA -0.080 4.661 4.740 0.000 0.000 0.188 250 N C 1.896 177.202 175.510 -0.339 0.000 1.024 250 N CA 0.625 53.531 53.050 -0.240 0.000 0.852 250 N CB -0.414 37.977 38.487 -0.161 0.000 1.003 250 N HN 0.050 nan 8.380 nan 0.000 0.424 251 V N 1.842 121.408 119.914 -0.581 0.000 2.407 251 V HA -0.149 3.971 4.120 0.000 0.000 0.248 251 V C 2.258 177.983 176.094 -0.616 0.000 1.055 251 V CA 1.143 63.061 62.300 -0.637 0.000 1.049 251 V CB -0.324 30.881 31.823 -1.029 0.000 0.662 251 V HN 0.223 nan 8.190 nan 0.000 0.455 252 I N 0.191 120.304 120.570 -0.762 0.000 2.286 252 I HA -0.147 4.023 4.170 0.000 0.000 0.245 252 I C 2.641 178.604 176.117 -0.256 0.000 1.104 252 I CA 1.243 62.083 61.300 -0.766 0.000 1.397 252 I CB -0.548 36.971 38.000 -0.800 0.000 1.072 252 I HN 0.271 nan 8.210 nan 0.000 0.417 253 A N 0.724 123.414 122.820 -0.218 0.000 1.877 253 A HA -0.175 4.145 4.320 0.000 0.000 0.216 253 A C 2.195 179.751 177.584 -0.047 0.000 1.186 253 A CA 1.967 53.943 52.037 -0.101 0.000 0.620 253 A CB -0.689 18.251 19.000 -0.101 0.000 0.822 253 A HN 0.494 nan 8.150 nan 0.000 0.443 254 S N -0.705 114.957 115.700 -0.064 0.000 2.679 254 S HA 0.278 4.748 4.470 0.000 0.000 0.233 254 S C 0.218 174.839 174.600 0.034 0.000 0.951 254 S CA -0.599 57.591 58.200 -0.016 0.000 0.973 254 S CB -0.389 62.793 63.200 -0.029 0.000 0.778 254 S HN 0.482 nan 8.310 nan 0.000 0.477 255 N N 0.000 118.755 118.700 0.092 0.000 1.763 255 N HA 0.000 4.740 4.740 0.000 0.000 0.220 255 N CA 0.000 53.172 53.050 0.204 0.000 0.885 255 N CB 0.000 38.697 38.487 0.350 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667