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 2foe_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 0.000 176.117 176.094 0.039 0.000 1.182 16 V CA 0.000 62.319 62.300 0.032 0.000 1.235 16 V CB 0.000 31.827 31.823 0.007 0.000 1.184 17 V N 3.182 123.123 119.914 0.044 0.000 2.509 17 V HA 0.723 4.843 4.120 -0.000 0.000 0.284 17 V C 1.281 177.403 176.094 0.047 0.000 1.047 17 V CA 0.888 63.215 62.300 0.045 0.000 0.952 17 V CB 1.199 33.049 31.823 0.045 0.000 0.988 17 V HN 1.663 nan 8.190 nan 0.000 0.469 18 G N 3.488 112.315 108.800 0.046 0.000 2.198 18 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.257 18 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.257 18 G C 0.406 175.344 174.900 0.062 0.000 1.042 18 G CA 0.143 45.274 45.100 0.052 0.000 0.791 18 G HN 1.319 nan 8.290 nan 0.000 0.502 19 G N -1.308 107.526 108.800 0.057 0.000 2.642 19 G HA2 0.954 4.914 3.960 -0.000 0.000 0.291 19 G HA3 0.954 4.914 3.960 -0.000 0.000 0.291 19 G C 0.065 175.002 174.900 0.061 0.000 1.345 19 G CA 0.462 45.602 45.100 0.067 0.000 1.043 19 G HN 1.390 nan 8.290 nan 0.000 0.528 20 T N -2.646 111.949 114.554 0.068 0.000 2.906 20 T HA 0.550 4.899 4.350 -0.000 0.000 0.295 20 T C -0.438 174.294 174.700 0.054 0.000 1.061 20 T CA -0.691 61.445 62.100 0.061 0.000 1.000 20 T CB 2.252 71.163 68.868 0.071 0.000 1.103 20 T HN 0.612 nan 8.240 nan 0.000 0.486 21 E N 0.752 120.983 120.200 0.052 0.000 2.414 21 E HA 0.422 4.772 4.350 -0.000 0.000 0.263 21 E C 0.023 176.681 176.600 0.096 0.000 1.000 21 E CA -0.565 55.873 56.400 0.064 0.000 0.914 21 E CB 0.453 30.203 29.700 0.084 0.000 0.948 21 E HN 0.872 nan 8.360 nan 0.000 0.444 22 A N 4.035 126.936 122.820 0.136 0.000 2.293 22 A HA 0.249 4.569 4.320 -0.000 0.000 0.302 22 A C -0.508 177.163 177.584 0.147 0.000 1.119 22 A CA -0.686 51.450 52.037 0.164 0.000 0.823 22 A CB 0.952 20.109 19.000 0.263 0.000 1.097 22 A HN 0.671 nan 8.150 nan 0.000 0.491 23 Q N 0.546 120.348 119.800 0.004 0.000 2.364 23 Q HA 0.137 4.477 4.340 -0.000 0.000 0.267 23 Q C 1.474 177.395 176.000 -0.132 0.000 0.999 23 Q CA 0.329 56.080 55.803 -0.087 0.000 0.886 23 Q CB 0.564 29.215 28.738 -0.146 0.000 1.243 23 Q HN 0.698 nan 8.270 nan 0.000 0.415 24 R N 1.519 121.840 120.500 -0.298 0.000 2.377 24 R HA -0.106 4.234 4.340 -0.000 0.000 0.207 24 R C 0.001 176.272 176.300 -0.048 0.000 1.075 24 R CA 1.348 57.231 56.100 -0.362 0.000 1.035 24 R CB -0.146 29.825 30.300 -0.549 0.000 0.857 24 R HN 0.577 nan 8.270 nan 0.000 0.475 25 N N -0.342 118.295 118.700 -0.106 0.000 2.240 25 N HA 0.068 4.808 4.740 -0.000 0.000 0.240 25 N C -0.000 175.354 175.510 -0.261 0.000 1.277 25 N CA -0.338 52.631 53.050 -0.135 0.000 0.873 25 N CB 0.622 38.980 38.487 -0.214 0.000 1.222 25 N HN -0.032 nan 8.380 nan 0.000 0.507 26 S N -0.111 115.370 115.700 -0.365 0.000 2.377 26 S HA 0.044 4.514 4.470 -0.000 0.000 0.223 26 S C -0.253 173.742 174.600 -1.010 0.000 1.030 26 S CA 0.697 58.416 58.200 -0.803 0.000 0.970 26 S CB -0.181 62.385 63.200 -1.056 0.000 0.830 26 S HN 0.575 nan 8.310 nan 0.000 0.473 27 W N 2.235 123.429 121.300 -0.176 0.000 2.319 27 W HA 0.407 5.067 4.660 -0.000 0.000 0.288 27 W C -2.257 174.237 176.519 -0.042 0.000 0.959 27 W CA -1.782 55.450 57.345 -0.188 0.000 1.784 27 W CB 0.257 29.564 29.460 -0.255 0.000 1.848 27 W HN 0.068 nan 8.180 nan 0.000 0.408 28 P HA -0.157 nan 4.420 nan 0.000 0.231 28 P C 1.293 178.685 177.300 0.153 0.000 1.158 28 P CA 1.442 64.611 63.100 0.116 0.000 0.763 28 P CB 0.255 31.974 31.700 0.031 0.000 0.805 29 S N -2.146 113.671 115.700 0.194 0.000 2.556 29 S HA 0.049 4.519 4.470 -0.000 0.000 0.216 29 S C 0.986 175.711 174.600 0.209 0.000 0.970 29 S CA -0.397 57.917 58.200 0.190 0.000 0.912 29 S CB -0.553 62.770 63.200 0.205 0.000 0.790 29 S HN 0.048 nan 8.310 nan 0.000 0.504 30 Q N 1.934 121.881 119.800 0.246 0.000 2.304 30 Q HA 0.537 4.876 4.340 -0.000 0.000 0.260 30 Q C -0.478 175.690 176.000 0.280 0.000 0.965 30 Q CA -0.363 55.586 55.803 0.242 0.000 0.898 30 Q CB 0.471 29.331 28.738 0.204 0.000 1.196 30 Q HN 0.616 nan 8.270 nan 0.000 0.402 31 I N -0.200 120.537 120.570 0.278 0.000 2.892 31 I HA 0.680 4.849 4.170 -0.000 0.000 0.306 31 I C -0.775 175.542 176.117 0.333 0.000 1.078 31 I CA -0.820 60.631 61.300 0.252 0.000 1.032 31 I CB 2.422 40.496 38.000 0.124 0.000 1.229 31 I HN 0.447 nan 8.210 nan 0.000 0.435 32 S N 3.751 119.552 115.700 0.169 0.000 2.433 32 S HA 0.680 5.150 4.470 -0.000 0.000 0.310 32 S C -0.881 173.745 174.600 0.044 0.000 1.097 32 S CA -0.559 57.711 58.200 0.117 0.000 1.103 32 S CB 0.639 63.693 63.200 -0.243 0.000 0.992 32 S HN 0.735 nan 8.310 nan 0.000 0.469 33 L N 5.687 126.922 121.223 0.019 0.000 2.264 33 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 33 L C -0.468 176.437 176.870 0.059 0.000 1.044 33 L CA 0.510 55.357 54.840 0.010 0.000 0.807 33 L CB 0.947 42.978 42.059 -0.048 0.000 1.192 33 L HN 0.780 nan 8.230 nan 0.000 0.425 34 Q N 4.089 124.012 119.800 0.205 0.000 2.413 34 Q HA 0.533 4.873 4.340 -0.000 0.000 0.276 34 Q C -1.699 174.661 176.000 0.601 0.000 1.099 34 Q CA -0.727 55.272 55.803 0.327 0.000 0.814 34 Q CB 2.663 31.528 28.738 0.213 0.000 1.379 34 Q HN 0.639 nan 8.270 nan 0.000 0.436 35 Y N -1.904 118.624 120.300 0.380 0.000 2.536 35 Y HA 0.639 5.189 4.550 -0.000 0.000 0.347 35 Y C -0.916 174.987 175.900 0.005 0.000 1.000 35 Y CA -1.495 56.705 58.100 0.166 0.000 1.051 35 Y CB 1.148 39.503 38.460 -0.174 0.000 1.259 35 Y HN 0.525 nan 8.280 nan 0.000 0.468 36 R N 1.752 121.946 120.500 -0.509 0.000 2.298 36 R HA 0.441 4.781 4.340 -0.000 0.000 0.310 36 R C -0.820 175.155 176.300 -0.542 0.000 1.068 36 R CA -0.137 55.342 56.100 -1.036 0.000 0.957 36 R CB 0.705 30.193 30.300 -1.353 0.000 1.003 36 R HN 0.812 nan 8.270 nan 0.000 0.454 37 S N 3.494 118.874 115.700 -0.533 0.000 2.505 37 S HA 0.415 4.885 4.470 -0.000 0.000 0.280 37 S C 0.648 175.100 174.600 -0.248 0.000 1.197 37 S CA 0.385 58.417 58.200 -0.280 0.000 1.138 37 S CB 0.574 63.623 63.200 -0.252 0.000 1.010 37 S HN 1.005 nan 8.310 nan 0.000 0.480 38 G N 3.971 112.645 108.800 -0.210 0.000 3.879 38 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.318 38 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.318 38 G C 0.987 175.754 174.900 -0.222 0.000 1.344 38 G CA 0.939 45.935 45.100 -0.174 0.000 1.024 38 G HN 1.642 nan 8.290 nan 0.000 0.681 39 S N -0.839 114.737 115.700 -0.206 0.000 2.603 39 S HA 0.685 5.155 4.470 -0.000 0.000 0.232 39 S C 0.456 174.917 174.600 -0.233 0.000 1.016 39 S CA 1.158 59.239 58.200 -0.198 0.000 0.976 39 S CB 0.903 64.034 63.200 -0.115 0.000 0.921 39 S HN 1.458 nan 8.310 nan 0.000 0.516 40 S N -0.029 115.495 115.700 -0.295 0.000 2.671 40 S HA 0.764 5.234 4.470 -0.000 0.000 0.299 40 S C -2.004 172.344 174.600 -0.421 0.000 1.116 40 S CA -0.822 57.232 58.200 -0.244 0.000 0.912 40 S CB 0.826 63.958 63.200 -0.115 0.000 1.130 40 S HN 0.482 nan 8.310 nan 0.000 0.501 41 W N 1.260 122.467 121.300 -0.156 0.000 2.551 41 W HA 0.750 5.410 4.660 -0.000 0.000 0.330 41 W C -0.128 176.249 176.519 -0.237 0.000 1.063 41 W CA -0.514 56.707 57.345 -0.207 0.000 1.222 41 W CB 1.580 30.975 29.460 -0.109 0.000 1.349 41 W HN 0.764 nan 8.180 nan 0.000 0.536 42 A N 1.702 124.425 122.820 -0.161 0.000 2.374 42 A HA 0.450 4.769 4.320 -0.000 0.000 0.305 42 A C -1.490 176.107 177.584 0.023 0.000 1.053 42 A CA -0.850 51.100 52.037 -0.145 0.000 0.726 42 A CB 0.595 19.407 19.000 -0.314 0.000 1.229 42 A HN 0.759 nan 8.150 nan 0.000 0.431 43 H N 0.990 120.086 119.070 0.043 0.000 2.928 43 H HA 0.385 4.940 4.556 -0.000 0.000 0.338 43 H C 0.940 176.403 175.328 0.225 0.000 1.047 43 H CA 1.912 58.016 56.048 0.093 0.000 1.435 43 H CB 1.132 30.888 29.762 -0.010 0.000 1.428 43 H HN 0.601 nan 8.280 nan 0.000 0.590 44 T N 2.627 117.005 114.554 -0.293 0.000 3.048 44 T HA 0.251 4.601 4.350 -0.000 0.000 0.254 44 T C -0.463 174.124 174.700 -0.188 0.000 0.942 44 T CA 0.557 62.639 62.100 -0.031 0.000 0.931 44 T CB 0.128 69.127 68.868 0.217 0.000 1.220 44 T HN 0.619 nan 8.240 nan 0.000 0.503 45 c N -0.151 118.189 118.600 -0.433 0.000 3.320 45 c HA 0.808 5.378 4.570 -0.000 0.000 0.335 45 c C 0.643 174.704 174.090 -0.049 0.000 1.430 45 c CA -0.889 55.342 56.329 -0.164 0.000 1.271 45 c CB 1.203 43.641 42.510 -0.120 0.000 1.609 45 c HN 0.561 nan 8.230 nan 0.000 0.457 46 G N -0.521 108.350 108.800 0.118 0.000 2.601 46 G HA2 0.829 4.789 3.960 -0.000 0.000 0.317 46 G HA3 0.829 4.789 3.960 -0.000 0.000 0.317 46 G C -0.428 174.524 174.900 0.088 0.000 1.246 46 G CA 0.120 45.352 45.100 0.220 0.000 1.012 46 G HN 1.452 nan 8.290 nan 0.000 0.494 47 G N -2.135 106.731 108.800 0.110 0.000 2.506 47 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 47 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 47 G C -1.400 173.547 174.900 0.079 0.000 1.425 47 G CA -0.383 44.749 45.100 0.054 0.000 0.788 47 G HN 0.699 nan 8.290 nan 0.000 0.490 48 T N 0.649 115.240 114.554 0.062 0.000 2.841 48 T HA 0.458 4.807 4.350 -0.000 0.000 0.285 48 T C -0.642 174.113 174.700 0.091 0.000 0.991 48 T CA -0.379 61.771 62.100 0.083 0.000 0.966 48 T CB 1.708 70.611 68.868 0.058 0.000 0.962 48 T HN 0.540 nan 8.240 nan 0.000 0.438 49 L N 5.475 126.761 121.223 0.106 0.000 2.369 49 L HA 0.409 4.749 4.340 -0.000 0.000 0.279 49 L C 0.867 177.799 176.870 0.104 0.000 1.108 49 L CA 0.195 55.096 54.840 0.103 0.000 0.852 49 L CB -0.141 41.977 42.059 0.097 0.000 1.169 49 L HN 0.776 nan 8.230 nan 0.000 0.452 50 I N 0.804 121.442 120.570 0.113 0.000 4.181 50 I HA 0.425 4.594 4.170 -0.000 0.000 0.331 50 I C 0.372 176.549 176.117 0.100 0.000 1.312 50 I CA -0.172 61.183 61.300 0.091 0.000 1.146 50 I CB 0.021 38.059 38.000 0.062 0.000 1.074 50 I HN 0.389 nan 8.210 nan 0.000 0.402 51 R N 1.036 121.628 120.500 0.154 0.000 2.739 51 R HA 0.351 4.690 4.340 -0.000 0.000 0.271 51 R C 0.070 176.456 176.300 0.144 0.000 1.010 51 R CA -0.573 55.630 56.100 0.170 0.000 0.897 51 R CB 1.240 31.723 30.300 0.305 0.000 1.236 51 R HN 0.060 nan 8.270 nan 0.000 0.466 52 Q N 0.503 120.367 119.800 0.107 0.000 2.297 52 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 52 Q C 0.526 176.546 176.000 0.033 0.000 0.981 52 Q CA 1.963 57.804 55.803 0.063 0.000 0.876 52 Q CB 0.079 28.845 28.738 0.047 0.000 0.921 52 Q HN 0.577 nan 8.270 nan 0.000 0.446 53 N N -2.683 116.039 118.700 0.038 0.000 2.241 53 N HA 0.124 4.864 4.740 -0.000 0.000 0.238 53 N C -1.023 174.309 175.510 -0.298 0.000 1.244 53 N CA -0.436 52.540 53.050 -0.122 0.000 0.880 53 N CB 0.505 38.885 38.487 -0.178 0.000 1.179 53 N HN -0.005 nan 8.380 nan 0.000 0.513 54 W N 0.974 122.265 121.300 -0.016 0.000 2.883 54 W HA 0.617 5.277 4.660 -0.000 0.000 0.335 54 W C -0.988 175.520 176.519 -0.018 0.000 1.083 54 W CA -0.711 56.619 57.345 -0.025 0.000 1.233 54 W CB 1.965 31.402 29.460 -0.038 0.000 1.412 54 W HN -0.311 nan 8.180 nan 0.000 0.490 55 V N 4.515 124.569 119.914 0.233 0.000 2.656 55 V HA 0.451 4.571 4.120 -0.000 0.000 0.307 55 V C -0.376 175.797 176.094 0.131 0.000 1.051 55 V CA -1.147 61.233 62.300 0.134 0.000 0.893 55 V CB 1.887 33.741 31.823 0.051 0.000 0.999 55 V HN 0.606 nan 8.190 nan 0.000 0.426 56 M N 4.176 123.829 119.600 0.088 0.000 2.238 56 M HA 0.689 5.169 4.480 -0.000 0.000 0.350 56 M C -0.437 175.867 176.300 0.005 0.000 1.138 56 M CA 0.409 55.743 55.300 0.057 0.000 1.040 56 M CB 1.647 34.277 32.600 0.049 0.000 1.639 56 M HN 0.827 nan 8.290 nan 0.000 0.451 57 T N 2.497 117.029 114.554 -0.037 0.000 2.645 57 T HA 0.777 5.127 4.350 -0.000 0.000 0.300 57 T C -1.627 172.964 174.700 -0.182 0.000 1.210 57 T CA -0.378 61.659 62.100 -0.105 0.000 1.034 57 T CB 1.338 70.125 68.868 -0.135 0.000 1.537 57 T HN 0.825 nan 8.240 nan 0.000 0.492 58 A N 0.526 123.177 122.820 -0.281 0.000 2.327 58 A HA 0.719 5.039 4.320 -0.000 0.000 0.283 58 A C 1.461 178.731 177.584 -0.522 0.000 1.127 58 A CA 0.285 52.070 52.037 -0.420 0.000 0.810 58 A CB 0.306 18.972 19.000 -0.557 0.000 1.066 58 A HN 1.170 nan 8.150 nan 0.000 0.492 59 A N 1.237 123.664 122.820 -0.654 0.000 1.933 59 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 59 A C 1.776 178.929 177.584 -0.719 0.000 1.175 59 A CA 1.792 53.353 52.037 -0.794 0.000 0.628 59 A CB -1.008 17.192 19.000 -1.334 0.000 0.814 59 A HN 1.095 nan 8.150 nan 0.000 0.444 60 H N -2.140 116.514 119.070 -0.694 0.000 2.546 60 H HA -0.031 4.525 4.556 -0.000 0.000 0.277 60 H C 1.655 176.940 175.328 -0.073 0.000 1.004 60 H CA 1.206 57.150 56.048 -0.174 0.000 1.231 60 H CB -0.531 29.256 29.762 0.042 0.000 1.382 60 H HN 0.426 nan 8.280 nan 0.000 0.580 61 c N 1.303 119.640 118.600 -0.437 0.000 2.485 61 c HA 0.028 4.598 4.570 -0.000 0.000 0.277 61 c C 2.315 176.294 174.090 -0.186 0.000 1.376 61 c CA 0.633 56.793 56.329 -0.281 0.000 1.759 61 c CB -0.355 41.929 42.510 -0.376 0.000 1.970 61 c HN 0.672 nan 8.230 nan 0.000 0.509 62 V N -3.083 116.694 119.914 -0.228 0.000 3.085 62 V HA 0.284 4.403 4.120 -0.000 0.000 0.345 62 V C 0.941 177.068 176.094 0.055 0.000 1.397 62 V CA 0.432 62.607 62.300 -0.209 0.000 1.165 62 V CB -0.546 31.042 31.823 -0.391 0.000 1.153 62 V HN 0.171 nan 8.190 nan 0.000 0.495 63 D N 2.083 122.553 120.400 0.117 0.000 2.144 63 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 63 D C 1.045 177.460 176.300 0.192 0.000 0.978 63 D CA 1.089 55.214 54.000 0.210 0.000 0.833 63 D CB 0.157 41.133 40.800 0.295 0.000 0.961 63 D HN 0.490 nan 8.370 nan 0.000 0.470 64 R N 0.970 121.583 120.500 0.188 0.000 2.531 64 R HA 0.307 4.647 4.340 -0.000 0.000 0.273 64 R C 0.275 176.668 176.300 0.156 0.000 1.070 64 R CA -0.034 56.145 56.100 0.133 0.000 1.112 64 R CB 0.246 30.582 30.300 0.060 0.000 1.049 64 R HN -0.029 nan 8.270 nan 0.000 0.508 65 E N 2.605 122.852 120.200 0.077 0.000 1.924 65 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 65 E C -0.439 176.135 176.600 -0.044 0.000 1.088 65 E CA -0.054 56.382 56.400 0.061 0.000 0.909 65 E CB 0.181 29.912 29.700 0.052 0.000 1.112 65 E HN 0.292 nan 8.360 nan 0.000 0.425 66 L N 0.543 121.663 121.223 -0.171 0.000 2.277 66 L HA 0.469 4.809 4.340 -0.000 0.000 0.254 66 L C 0.182 176.774 176.870 -0.464 0.000 1.044 66 L CA -1.114 53.507 54.840 -0.365 0.000 0.842 66 L CB 2.033 43.755 42.059 -0.561 0.000 1.422 66 L HN 0.124 nan 8.230 nan 0.000 0.422 67 T N 0.953 115.297 114.554 -0.350 0.000 2.749 67 T HA 0.535 4.884 4.350 -0.000 0.000 0.295 67 T C -0.727 173.905 174.700 -0.112 0.000 0.936 67 T CA 0.022 62.031 62.100 -0.151 0.000 1.060 67 T CB -0.012 68.812 68.868 -0.073 0.000 0.904 67 T HN 0.085 nan 8.240 nan 0.000 0.500 68 F N 2.453 122.566 119.950 0.272 0.000 2.523 68 F HA 0.738 5.265 4.527 -0.000 0.000 0.329 68 F C 0.686 176.634 175.800 0.247 0.000 1.061 68 F CA -1.220 56.960 58.000 0.300 0.000 0.967 68 F CB 1.649 40.743 39.000 0.156 0.000 1.218 68 F HN 0.463 nan 8.300 nan 0.000 0.480 69 R N -0.113 120.599 120.500 0.352 0.000 2.680 69 R HA 0.856 5.196 4.340 -0.000 0.000 0.269 69 R C -2.570 173.728 176.300 -0.003 0.000 1.026 69 R CA -0.888 55.222 56.100 0.017 0.000 0.889 69 R CB 1.638 31.674 30.300 -0.440 0.000 1.241 69 R HN 0.430 nan 8.270 nan 0.000 0.463 70 V N 2.039 121.921 119.914 -0.053 0.000 2.581 70 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 70 V C -0.683 175.330 176.094 -0.135 0.000 1.041 70 V CA -0.747 61.516 62.300 -0.060 0.000 0.907 70 V CB 2.039 33.839 31.823 -0.039 0.000 0.994 70 V HN 0.586 nan 8.190 nan 0.000 0.442 71 V N 5.116 124.931 119.914 -0.165 0.000 2.444 71 V HA 0.550 4.670 4.120 -0.000 0.000 0.294 71 V C -0.187 175.797 176.094 -0.183 0.000 1.022 71 V CA -0.611 61.496 62.300 -0.321 0.000 0.850 71 V CB 1.753 33.309 31.823 -0.445 0.000 0.992 71 V HN 0.738 nan 8.190 nan 0.000 0.426 72 V N 1.548 121.360 119.914 -0.170 0.000 2.850 72 V HA 1.002 5.122 4.120 -0.000 0.000 0.315 72 V C 0.992 177.064 176.094 -0.038 0.000 1.064 72 V CA 0.091 62.367 62.300 -0.038 0.000 0.979 72 V CB 1.191 33.010 31.823 -0.007 0.000 1.039 72 V HN 1.575 nan 8.190 nan 0.000 0.452 73 G N 1.153 109.997 108.800 0.073 0.000 2.179 73 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 73 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 73 G C -0.015 174.929 174.900 0.074 0.000 1.010 73 G CA 0.710 45.868 45.100 0.097 0.000 0.736 73 G HN 1.408 nan 8.290 nan 0.000 0.513 74 E N -1.081 119.197 120.200 0.131 0.000 2.319 74 E HA 0.671 5.021 4.350 -0.000 0.000 0.268 74 E C 0.803 177.673 176.600 0.450 0.000 1.050 74 E CA -0.505 55.989 56.400 0.156 0.000 0.878 74 E CB 0.818 30.502 29.700 -0.027 0.000 1.066 74 E HN 0.406 nan 8.360 nan 0.000 0.406 75 H N 2.270 121.520 119.070 0.299 0.000 2.276 75 H HA 0.323 4.879 4.556 -0.000 0.000 0.199 75 H C -0.633 174.951 175.328 0.427 0.000 0.867 75 H CA 0.161 56.431 56.048 0.370 0.000 0.948 75 H CB 0.255 30.129 29.762 0.186 0.000 1.251 75 H HN 0.481 nan 8.280 nan 0.000 0.388 76 N N 0.792 119.591 118.700 0.166 0.000 2.443 76 N HA 0.196 4.936 4.740 -0.000 0.000 0.269 76 N C 0.504 176.005 175.510 -0.015 0.000 0.985 76 N CA -0.189 52.901 53.050 0.065 0.000 0.921 76 N CB 1.113 39.652 38.487 0.086 0.000 1.195 76 N HN 0.200 nan 8.380 nan 0.000 0.492 77 L N 2.602 123.750 121.223 -0.126 0.000 2.131 77 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 77 L C 1.223 178.038 176.870 -0.091 0.000 1.092 77 L CA 0.857 55.558 54.840 -0.231 0.000 0.759 77 L CB -0.212 41.633 42.059 -0.357 0.000 0.903 77 L HN 0.674 nan 8.230 nan 0.000 0.435 78 N N -1.030 117.647 118.700 -0.038 0.000 2.299 78 N HA 0.034 4.774 4.740 -0.000 0.000 0.187 78 N C 0.369 175.885 175.510 0.009 0.000 1.099 78 N CA 0.199 53.244 53.050 -0.008 0.000 0.867 78 N CB 0.681 39.169 38.487 0.001 0.000 0.974 78 N HN 0.276 nan 8.380 nan 0.000 0.477 79 Q N 0.591 120.402 119.800 0.017 0.000 2.348 79 Q HA 0.318 4.657 4.340 -0.000 0.000 0.271 79 Q C -1.030 174.991 176.000 0.035 0.000 1.067 79 Q CA -0.713 55.108 55.803 0.029 0.000 0.839 79 Q CB 1.524 30.287 28.738 0.042 0.000 1.354 79 Q HN -0.012 nan 8.270 nan 0.000 0.447 80 N N 1.442 120.160 118.700 0.031 0.000 2.406 80 N HA 0.129 4.869 4.740 -0.000 0.000 0.251 80 N C -0.315 175.207 175.510 0.020 0.000 1.069 80 N CA 0.208 53.277 53.050 0.031 0.000 0.947 80 N CB 0.526 39.026 38.487 0.022 0.000 1.111 80 N HN 0.506 nan 8.380 nan 0.000 0.497 81 N N 2.939 121.647 118.700 0.013 0.000 2.424 81 N HA 0.080 4.819 4.740 -0.000 0.000 0.178 81 N C 0.702 176.168 175.510 -0.074 0.000 1.060 81 N CA 0.836 53.877 53.050 -0.015 0.000 0.901 81 N CB 0.166 38.651 38.487 -0.003 0.000 0.979 81 N HN 0.789 nan 8.380 nan 0.000 0.451 82 G N 0.726 109.489 108.800 -0.061 0.000 2.136 82 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 82 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 82 G C 0.668 175.480 174.900 -0.146 0.000 0.989 82 G CA 1.068 46.121 45.100 -0.078 0.000 0.682 82 G HN 0.484 nan 8.290 nan 0.000 0.522 83 T N -2.910 111.533 114.554 -0.185 0.000 3.130 83 T HA 0.457 4.806 4.350 -0.000 0.000 0.288 83 T C 0.334 174.945 174.700 -0.148 0.000 0.936 83 T CA 0.516 62.458 62.100 -0.265 0.000 0.897 83 T CB 0.872 69.350 68.868 -0.650 0.000 1.178 83 T HN 0.311 nan 8.240 nan 0.000 0.543 84 E N 1.753 121.887 120.200 -0.111 0.000 2.390 84 E HA 0.545 4.895 4.350 -0.000 0.000 0.261 84 E C -0.299 176.202 176.600 -0.164 0.000 1.076 84 E CA -0.037 56.249 56.400 -0.191 0.000 0.905 84 E CB 0.578 30.107 29.700 -0.284 0.000 0.984 84 E HN 0.376 nan 8.360 nan 0.000 0.427 85 Q N 1.281 120.902 119.800 -0.297 0.000 2.274 85 Q HA 0.317 4.657 4.340 -0.000 0.000 0.268 85 Q C -1.620 174.202 176.000 -0.297 0.000 1.015 85 Q CA -0.586 55.127 55.803 -0.150 0.000 0.775 85 Q CB 1.146 29.839 28.738 -0.074 0.000 1.256 85 Q HN 0.496 nan 8.270 nan 0.000 0.442 86 Y N 1.131 121.373 120.300 -0.097 0.000 2.331 86 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 86 Y C -0.285 175.538 175.900 -0.129 0.000 0.992 86 Y CA -0.843 57.168 58.100 -0.149 0.000 1.121 86 Y CB 1.683 40.016 38.460 -0.211 0.000 1.184 86 Y HN 0.328 nan 8.280 nan 0.000 0.469 87 V N 2.840 122.744 119.914 -0.017 0.000 2.841 87 V HA 0.867 4.987 4.120 -0.000 0.000 0.310 87 V C 0.001 176.069 176.094 -0.043 0.000 1.090 87 V CA -0.541 61.742 62.300 -0.029 0.000 0.930 87 V CB 1.871 33.672 31.823 -0.037 0.000 1.014 87 V HN 0.894 nan 8.190 nan 0.000 0.425 88 G N 3.720 112.505 108.800 -0.025 0.000 2.599 88 G HA2 0.514 4.474 3.960 -0.000 0.000 0.264 88 G HA3 0.514 4.474 3.960 -0.000 0.000 0.264 88 G C -0.765 174.136 174.900 0.002 0.000 1.200 88 G CA -0.386 44.718 45.100 0.006 0.000 0.896 88 G HN 0.947 nan 8.290 nan 0.000 0.536 89 V N 0.717 120.659 119.914 0.046 0.000 2.370 89 V HA 0.226 4.345 4.120 -0.000 0.000 0.283 89 V C 0.852 176.955 176.094 0.015 0.000 1.023 89 V CA -0.312 61.998 62.300 0.016 0.000 0.857 89 V CB 1.123 32.988 31.823 0.071 0.000 0.985 89 V HN 1.003 nan 8.190 nan 0.000 0.443 90 Q N 3.773 123.544 119.800 -0.049 0.000 2.391 90 Q HA 0.294 4.633 4.340 -0.000 0.000 0.211 90 Q C 0.573 176.550 176.000 -0.037 0.000 0.908 90 Q CA 0.343 56.123 55.803 -0.037 0.000 0.920 90 Q CB 0.917 29.616 28.738 -0.066 0.000 1.056 90 Q HN 0.582 nan 8.270 nan 0.000 0.523 91 K N 0.727 121.083 120.400 -0.074 0.000 2.535 91 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 91 K C -1.831 174.758 176.600 -0.018 0.000 0.942 91 K CA -0.599 55.663 56.287 -0.041 0.000 0.798 91 K CB 1.802 34.260 32.500 -0.070 0.000 1.267 91 K HN 0.143 nan 8.250 nan 0.000 0.434 92 I N 4.253 124.847 120.570 0.040 0.000 2.410 92 I HA 0.263 4.432 4.170 -0.000 0.000 0.286 92 I C -0.778 175.401 176.117 0.104 0.000 1.009 92 I CA -1.091 60.243 61.300 0.057 0.000 1.111 92 I CB 1.966 39.994 38.000 0.046 0.000 1.262 92 I HN 0.209 nan 8.210 nan 0.000 0.443 93 V N 7.537 127.542 119.914 0.151 0.000 2.275 93 V HA 0.282 4.402 4.120 -0.000 0.000 0.272 93 V C 0.238 176.491 176.094 0.265 0.000 1.028 93 V CA -0.610 61.805 62.300 0.191 0.000 0.810 93 V CB 1.370 33.300 31.823 0.178 0.000 1.043 93 V HN 0.389 nan 8.190 nan 0.000 0.453 94 V N 3.424 123.472 119.914 0.223 0.000 2.686 94 V HA 0.241 4.361 4.120 -0.000 0.000 0.295 94 V C 0.395 176.653 176.094 0.273 0.000 1.057 94 V CA -0.697 61.728 62.300 0.208 0.000 1.012 94 V CB 1.202 33.115 31.823 0.149 0.000 1.006 94 V HN 0.913 nan 8.190 nan 0.000 0.477 95 H N 7.097 126.187 119.070 0.033 0.000 3.034 95 H HA 0.075 4.631 4.556 -0.000 0.000 0.324 95 H C -1.312 173.981 175.328 -0.057 0.000 1.015 95 H CA -0.810 55.085 56.048 -0.255 0.000 1.429 95 H CB 1.069 30.508 29.762 -0.538 0.000 1.429 95 H HN 0.404 nan 8.280 nan 0.000 0.585 96 P HA -0.212 nan 4.420 nan 0.000 0.223 96 P C 0.082 177.373 177.300 -0.015 0.000 1.144 96 P CA 1.362 64.328 63.100 -0.222 0.000 0.783 96 P CB 0.230 31.686 31.700 -0.407 0.000 0.771 97 Y N -2.586 117.730 120.300 0.027 0.000 2.458 97 Y HA 0.177 4.726 4.550 -0.000 0.000 0.256 97 Y C 1.258 177.133 175.900 -0.041 0.000 1.159 97 Y CA -1.895 56.093 58.100 -0.188 0.000 1.261 97 Y CB -0.941 37.026 38.460 -0.822 0.000 1.119 97 Y HN 0.070 nan 8.280 nan 0.000 0.524 98 W N 2.978 124.367 121.300 0.148 0.000 2.210 98 W HA 0.150 4.810 4.660 -0.000 0.000 0.330 98 W C -0.700 175.882 176.519 0.104 0.000 1.334 98 W CA 0.198 57.632 57.345 0.149 0.000 1.227 98 W CB 0.668 30.202 29.460 0.124 0.000 1.178 98 W HN 0.115 nan 8.180 nan 0.000 0.560 99 N N 3.665 121.798 118.700 -0.945 0.000 2.504 99 N HA 0.147 4.886 4.740 -0.000 0.000 0.280 99 N C 0.520 175.214 175.510 -1.361 0.000 1.052 99 N CA -0.283 52.239 53.050 -0.880 0.000 0.887 99 N CB 1.525 39.765 38.487 -0.412 0.000 1.323 99 N HN 0.323 nan 8.380 nan 0.000 0.509 100 T N 0.907 114.831 114.554 -1.049 0.000 2.721 100 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 100 T C 0.405 174.885 174.700 -0.366 0.000 1.038 100 T CA 1.480 63.255 62.100 -0.541 0.000 1.145 100 T CB -0.096 68.715 68.868 -0.094 0.000 0.858 100 T HN 0.556 nan 8.240 nan 0.000 0.459 101 D N 0.680 120.888 120.400 -0.321 0.000 2.349 101 D HA 0.047 4.687 4.640 -0.000 0.000 0.224 101 D C 0.316 176.481 176.300 -0.226 0.000 1.029 101 D CA 0.462 54.335 54.000 -0.212 0.000 0.879 101 D CB 0.166 40.876 40.800 -0.150 0.000 0.906 101 D HN 0.287 nan 8.370 nan 0.000 0.528 102 D N 0.706 120.914 120.400 -0.320 0.000 2.735 102 D HA 0.007 4.647 4.640 -0.000 0.000 0.291 102 D C 1.005 177.154 176.300 -0.253 0.000 1.205 102 D CA -0.334 53.519 54.000 -0.244 0.000 0.777 102 D CB 0.735 41.426 40.800 -0.182 0.000 1.234 102 D HN -0.243 nan 8.370 nan 0.000 0.520 103 V N 1.896 121.672 119.914 -0.229 0.000 2.490 103 V HA -0.165 3.954 4.120 -0.000 0.000 0.250 103 V C 2.086 178.110 176.094 -0.118 0.000 1.061 103 V CA 2.481 64.745 62.300 -0.060 0.000 1.064 103 V CB -0.137 31.611 31.823 -0.124 0.000 0.670 103 V HN 0.487 nan 8.190 nan 0.000 0.461 104 A N -0.554 122.109 122.820 -0.261 0.000 2.172 104 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 104 A C 2.222 179.786 177.584 -0.033 0.000 1.154 104 A CA 1.444 53.370 52.037 -0.185 0.000 0.701 104 A CB -0.572 18.320 19.000 -0.180 0.000 0.789 104 A HN 0.798 nan 8.150 nan 0.000 0.465 105 A N -1.375 121.434 122.820 -0.018 0.000 2.169 105 A HA 0.455 4.775 4.320 -0.000 0.000 0.212 105 A C 1.581 179.169 177.584 0.007 0.000 1.153 105 A CA 1.355 53.410 52.037 0.030 0.000 0.756 105 A CB -0.866 18.172 19.000 0.063 0.000 0.813 105 A HN 2.015 nan 8.150 nan 0.000 0.471 106 G N -2.005 106.825 108.800 0.050 0.000 2.568 106 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.222 106 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.222 106 G C 0.155 175.130 174.900 0.125 0.000 1.321 106 G CA -0.039 45.033 45.100 -0.046 0.000 0.893 106 G HN 1.140 nan 8.290 nan 0.000 0.569 107 Y N -1.605 118.765 120.300 0.117 0.000 4.490 107 Y HA -0.155 4.395 4.550 -0.000 0.000 0.233 107 Y C 0.888 176.747 175.900 -0.069 0.000 1.101 107 Y CA 0.993 59.049 58.100 -0.073 0.000 2.010 107 Y CB -1.869 36.617 38.460 0.044 0.000 1.622 107 Y HN 0.763 nan 8.280 nan 0.000 0.675 108 D N 1.682 122.062 120.400 -0.033 0.000 2.551 108 D HA 0.465 5.105 4.640 -0.000 0.000 0.223 108 D C -0.083 175.961 176.300 -0.428 0.000 1.144 108 D CA 0.409 54.191 54.000 -0.363 0.000 1.025 108 D CB -0.339 40.376 40.800 -0.141 0.000 1.085 108 D HN 0.465 nan 8.370 nan 0.000 0.506 109 I N 0.905 121.202 120.570 -0.453 0.000 2.743 109 I HA 0.606 4.776 4.170 -0.000 0.000 0.292 109 I C -1.875 174.143 176.117 -0.165 0.000 1.343 109 I CA -0.540 60.556 61.300 -0.341 0.000 1.038 109 I CB 1.671 39.391 38.000 -0.467 0.000 1.311 109 I HN 0.234 nan 8.210 nan 0.000 0.426 110 A N 7.345 130.139 122.820 -0.043 0.000 2.539 110 A HA 0.856 5.175 4.320 -0.000 0.000 0.296 110 A C -2.053 175.623 177.584 0.153 0.000 1.073 110 A CA -0.580 51.519 52.037 0.102 0.000 0.700 110 A CB 1.919 20.884 19.000 -0.057 0.000 1.296 110 A HN 0.614 nan 8.150 nan 0.000 0.405 111 L N 1.569 122.921 121.223 0.215 0.000 2.356 111 L HA 0.543 4.883 4.340 -0.000 0.000 0.277 111 L C -1.126 175.906 176.870 0.270 0.000 0.996 111 L CA -0.443 54.536 54.840 0.231 0.000 0.822 111 L CB 1.623 43.767 42.059 0.143 0.000 1.256 111 L HN 0.591 nan 8.230 nan 0.000 0.413 112 L N 3.777 125.123 121.223 0.205 0.000 2.305 112 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 112 L C 0.017 176.754 176.870 -0.222 0.000 1.013 112 L CA -0.558 54.290 54.840 0.013 0.000 0.819 112 L CB 1.733 43.761 42.059 -0.051 0.000 1.227 112 L HN 0.558 nan 8.230 nan 0.000 0.417 113 R N 3.774 123.938 120.500 -0.560 0.000 2.234 113 R HA 0.484 4.824 4.340 -0.000 0.000 0.324 113 R C -0.724 175.263 176.300 -0.522 0.000 1.054 113 R CA -0.549 54.898 56.100 -1.089 0.000 0.912 113 R CB 0.739 30.350 30.300 -1.147 0.000 1.030 113 R HN 0.603 nan 8.270 nan 0.000 0.455 114 L N 3.103 124.057 121.223 -0.447 0.000 2.417 114 L HA 0.193 4.533 4.340 -0.000 0.000 0.268 114 L C 1.596 178.346 176.870 -0.200 0.000 1.158 114 L CA -0.254 54.445 54.840 -0.235 0.000 0.819 114 L CB 1.099 43.059 42.059 -0.166 0.000 1.112 114 L HN 0.747 nan 8.230 nan 0.000 0.458 115 A N 2.214 124.963 122.820 -0.118 0.000 2.121 115 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 115 A C 0.726 178.265 177.584 -0.074 0.000 1.154 115 A CA 1.140 53.126 52.037 -0.084 0.000 0.679 115 A CB -0.107 18.867 19.000 -0.042 0.000 0.795 115 A HN 0.842 nan 8.150 nan 0.000 0.458 116 Q N -1.673 118.081 119.800 -0.075 0.000 2.462 116 Q HA 0.458 4.797 4.340 -0.000 0.000 0.285 116 Q C -1.247 174.719 176.000 -0.057 0.000 1.035 116 Q CA -0.599 55.171 55.803 -0.054 0.000 0.799 116 Q CB 1.991 30.710 28.738 -0.032 0.000 1.452 116 Q HN 0.127 nan 8.270 nan 0.000 0.404 117 S N 1.229 116.906 115.700 -0.038 0.000 2.465 117 S HA 0.312 4.782 4.470 -0.000 0.000 0.279 117 S C 0.189 174.783 174.600 -0.010 0.000 1.201 117 S CA -0.689 57.497 58.200 -0.023 0.000 1.053 117 S CB 0.383 63.579 63.200 -0.007 0.000 0.953 117 S HN 0.416 nan 8.310 nan 0.000 0.488 118 V N 2.718 122.629 119.914 -0.006 0.000 3.237 118 V HA 0.413 4.533 4.120 -0.000 0.000 0.305 118 V C 0.391 176.493 176.094 0.014 0.000 1.096 118 V CA -0.465 61.836 62.300 0.003 0.000 1.130 118 V CB 0.223 32.049 31.823 0.004 0.000 1.048 118 V HN 0.682 nan 8.190 nan 0.000 0.484 119 T N 4.953 119.518 114.554 0.018 0.000 2.771 119 T HA 0.537 4.887 4.350 -0.000 0.000 0.291 119 T C -0.028 174.693 174.700 0.035 0.000 0.954 119 T CA -0.285 61.830 62.100 0.025 0.000 1.045 119 T CB 0.564 69.447 68.868 0.025 0.000 0.917 119 T HN 0.586 nan 8.240 nan 0.000 0.484 120 L N 4.669 125.912 121.223 0.033 0.000 2.397 120 L HA 0.466 4.805 4.340 -0.000 0.000 0.271 120 L C 0.599 177.490 176.870 0.035 0.000 1.148 120 L CA -0.411 54.450 54.840 0.036 0.000 0.825 120 L CB 0.310 42.387 42.059 0.029 0.000 1.117 120 L HN 0.829 nan 8.230 nan 0.000 0.456 121 N N -0.893 117.830 118.700 0.038 0.000 3.575 121 N HA 0.046 4.786 4.740 -0.000 0.000 0.343 121 N C 0.121 175.613 175.510 -0.029 0.000 1.574 121 N CA -0.293 52.773 53.050 0.026 0.000 0.832 121 N CB 0.520 39.056 38.487 0.081 0.000 2.151 121 N HN 0.201 nan 8.380 nan 0.000 0.552 122 S N -1.968 113.664 115.700 -0.115 0.000 2.419 122 S HA -0.047 4.423 4.470 -0.000 0.000 0.233 122 S C 0.420 174.748 174.600 -0.454 0.000 1.016 122 S CA 1.108 59.101 58.200 -0.345 0.000 0.974 122 S CB -0.529 62.334 63.200 -0.561 0.000 0.786 122 S HN 0.497 nan 8.310 nan 0.000 0.492 123 Y N 0.100 120.395 120.300 -0.008 0.000 2.449 123 Y HA 0.456 5.006 4.550 -0.000 0.000 0.254 123 Y C 0.045 175.959 175.900 0.023 0.000 1.140 123 Y CA -0.366 57.735 58.100 0.003 0.000 1.272 123 Y CB 0.617 39.081 38.460 0.008 0.000 1.114 123 Y HN -0.004 nan 8.280 nan 0.000 0.525 124 V N 2.118 122.111 119.914 0.132 0.000 2.419 124 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 124 V C -0.631 175.500 176.094 0.063 0.000 1.017 124 V CA -0.768 61.592 62.300 0.100 0.000 0.844 124 V CB 1.213 33.090 31.823 0.090 0.000 1.011 124 V HN 0.030 nan 8.190 nan 0.000 0.429 125 Q N 3.245 123.084 119.800 0.065 0.000 2.484 125 Q HA 0.650 4.989 4.340 -0.000 0.000 0.285 125 Q C -0.976 175.069 176.000 0.075 0.000 1.097 125 Q CA -0.820 55.015 55.803 0.053 0.000 0.802 125 Q CB 3.322 32.080 28.738 0.033 0.000 1.444 125 Q HN 0.565 nan 8.270 nan 0.000 0.429 126 L N 0.482 121.746 121.223 0.069 0.000 2.350 126 L HA 0.522 4.861 4.340 -0.000 0.000 0.275 126 L C 0.899 177.827 176.870 0.096 0.000 1.099 126 L CA -0.651 54.237 54.840 0.080 0.000 0.808 126 L CB 0.679 42.778 42.059 0.066 0.000 1.149 126 L HN 0.631 nan 8.230 nan 0.000 0.442 127 G N 1.579 110.446 108.800 0.112 0.000 2.444 127 G HA2 0.447 4.407 3.960 -0.000 0.000 0.268 127 G HA3 0.447 4.407 3.960 -0.000 0.000 0.268 127 G C -0.429 174.535 174.900 0.107 0.000 1.203 127 G CA -0.411 44.772 45.100 0.139 0.000 0.835 127 G HN 0.320 nan 8.290 nan 0.000 0.543 128 V N 2.867 122.855 119.914 0.124 0.000 2.461 128 V HA 0.254 4.373 4.120 -0.000 0.000 0.275 128 V C 0.522 176.652 176.094 0.059 0.000 1.047 128 V CA -0.334 62.019 62.300 0.088 0.000 0.955 128 V CB 0.881 32.766 31.823 0.105 0.000 0.988 128 V HN 0.469 nan 8.190 nan 0.000 0.471 129 L N 7.396 128.629 121.223 0.016 0.000 2.343 129 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 129 L C -1.774 175.051 176.870 -0.074 0.000 1.056 129 L CA -1.625 53.194 54.840 -0.036 0.000 0.804 129 L CB 1.694 43.737 42.059 -0.026 0.000 1.203 129 L HN 0.475 nan 8.230 nan 0.000 0.440 130 P HA 0.152 nan 4.420 nan 0.000 0.276 130 P C -0.867 176.378 177.300 -0.092 0.000 1.261 130 P CA -0.716 62.261 63.100 -0.205 0.000 0.800 130 P CB 0.909 32.257 31.700 -0.586 0.000 1.066 131 R N 0.495 120.971 120.500 -0.040 0.000 2.594 131 R HA 0.348 4.688 4.340 -0.000 0.000 0.272 131 R C 0.041 176.331 176.300 -0.016 0.000 1.074 131 R CA -0.325 55.766 56.100 -0.016 0.000 1.105 131 R CB 0.318 30.619 30.300 0.002 0.000 1.008 131 R HN 0.635 nan 8.270 nan 0.000 0.472 132 A N 1.969 124.783 122.820 -0.009 0.000 2.565 132 A HA 0.249 4.569 4.320 -0.000 0.000 0.237 132 A C 1.265 178.846 177.584 -0.005 0.000 1.053 132 A CA 0.902 52.936 52.037 -0.005 0.000 0.755 132 A CB -0.359 18.640 19.000 -0.001 0.000 0.980 132 A HN 1.073 nan 8.150 nan 0.000 0.506 133 G N 2.011 110.805 108.800 -0.010 0.000 2.189 133 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 133 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 133 G C 0.483 175.385 174.900 0.003 0.000 0.975 133 G CA 0.741 45.834 45.100 -0.013 0.000 0.644 133 G HN 1.300 nan 8.290 nan 0.000 0.537 134 T N 1.976 116.542 114.554 0.020 0.000 2.853 134 T HA 0.468 4.817 4.350 -0.000 0.000 0.298 134 T C 0.502 175.246 174.700 0.073 0.000 0.978 134 T CA 0.293 62.425 62.100 0.054 0.000 1.152 134 T CB 1.105 70.030 68.868 0.095 0.000 0.914 134 T HN 0.219 nan 8.240 nan 0.000 0.539 135 I N 4.131 124.731 120.570 0.050 0.000 2.433 135 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 135 I C 0.181 176.309 176.117 0.019 0.000 1.001 135 I CA -0.829 60.492 61.300 0.035 0.000 1.119 135 I CB 1.490 39.496 38.000 0.009 0.000 1.289 135 I HN 0.495 nan 8.210 nan 0.000 0.438 136 L N 4.563 125.782 121.223 -0.007 0.000 2.350 136 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 136 L C 0.879 177.721 176.870 -0.046 0.000 1.099 136 L CA -0.495 54.308 54.840 -0.063 0.000 0.808 136 L CB 1.354 43.320 42.059 -0.155 0.000 1.149 136 L HN 0.704 nan 8.230 nan 0.000 0.442 137 A N 2.530 125.322 122.820 -0.047 0.000 2.406 137 A HA 0.079 4.399 4.320 -0.000 0.000 0.243 137 A C 0.088 177.646 177.584 -0.042 0.000 1.082 137 A CA -0.285 51.731 52.037 -0.034 0.000 0.786 137 A CB -0.021 18.962 19.000 -0.028 0.000 1.029 137 A HN 0.801 nan 8.150 nan 0.000 0.495 138 N N 0.398 119.078 118.700 -0.033 0.000 2.407 138 N HA -0.001 4.738 4.740 -0.000 0.000 0.250 138 N C 0.440 175.924 175.510 -0.042 0.000 1.236 138 N CA 1.391 54.417 53.050 -0.040 0.000 0.879 138 N CB -0.054 38.411 38.487 -0.036 0.000 1.088 138 N HN 0.790 nan 8.380 nan 0.000 0.450 139 N N 0.536 119.203 118.700 -0.054 0.000 2.776 139 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 139 N C -1.394 174.082 175.510 -0.057 0.000 1.111 139 N CA 0.909 53.927 53.050 -0.053 0.000 0.711 139 N CB -1.253 37.222 38.487 -0.020 0.000 1.065 139 N HN 0.440 nan 8.380 nan 0.000 0.556 140 S N 1.041 116.690 115.700 -0.085 0.000 2.580 140 S HA 0.323 4.793 4.470 -0.000 0.000 0.274 140 S C -2.273 172.266 174.600 -0.101 0.000 1.329 140 S CA -0.693 57.458 58.200 -0.083 0.000 1.036 140 S CB 1.077 64.206 63.200 -0.119 0.000 0.919 140 S HN 0.222 nan 8.310 nan 0.000 0.515 141 P HA 0.287 nan 4.420 nan 0.000 0.276 141 P C -0.970 176.336 177.300 0.010 0.000 1.264 141 P CA -0.143 62.992 63.100 0.058 0.000 0.769 141 P CB -0.154 31.681 31.700 0.225 0.000 0.840 142 c N 3.988 122.468 118.600 -0.199 0.000 3.080 142 c HA 0.606 5.176 4.570 -0.000 0.000 0.307 142 c C -0.820 173.074 174.090 -0.326 0.000 1.311 142 c CA -0.466 55.791 56.329 -0.120 0.000 1.533 142 c CB 1.494 43.877 42.510 -0.212 0.000 1.970 142 c HN 0.494 nan 8.230 nan 0.000 0.467 143 Y N 0.690 120.989 120.300 -0.002 0.000 2.442 143 Y HA 0.687 5.237 4.550 -0.000 0.000 0.344 143 Y C -0.077 175.699 175.900 -0.206 0.000 0.976 143 Y CA -0.576 57.473 58.100 -0.085 0.000 1.040 143 Y CB 1.409 39.787 38.460 -0.137 0.000 1.228 143 Y HN 0.648 nan 8.280 nan 0.000 0.451 144 I N 3.304 123.857 120.570 -0.029 0.000 2.460 144 I HA 0.643 4.813 4.170 -0.000 0.000 0.298 144 I C -0.645 175.389 176.117 -0.138 0.000 0.989 144 I CA -0.255 61.006 61.300 -0.066 0.000 1.173 144 I CB 1.265 39.300 38.000 0.058 0.000 1.338 144 I HN 0.792 nan 8.210 nan 0.000 0.456 145 T N 2.583 117.017 114.554 -0.200 0.000 2.906 145 T HA 0.944 5.294 4.350 -0.000 0.000 0.295 145 T C -0.396 174.181 174.700 -0.205 0.000 1.061 145 T CA -0.589 61.342 62.100 -0.281 0.000 1.000 145 T CB 1.895 70.477 68.868 -0.477 0.000 1.103 145 T HN 1.086 nan 8.240 nan 0.000 0.486 146 G N -0.172 108.450 108.800 -0.296 0.000 2.328 146 G HA2 0.357 4.316 3.960 -0.000 0.000 0.299 146 G HA3 0.357 4.316 3.960 -0.000 0.000 0.299 146 G C -1.137 173.593 174.900 -0.285 0.000 1.435 146 G CA -0.858 44.110 45.100 -0.220 0.000 0.865 146 G HN 0.680 nan 8.290 nan 0.000 0.601 147 W N 1.109 122.373 121.300 -0.060 0.000 3.102 147 W HA 0.368 5.028 4.660 -0.000 0.000 0.401 147 W C 1.186 177.649 176.519 -0.093 0.000 1.070 147 W CA -0.075 57.168 57.345 -0.170 0.000 1.921 147 W CB 0.853 30.036 29.460 -0.461 0.000 1.118 147 W HN 0.836 nan 8.180 nan 0.000 0.647 148 G N 0.936 109.848 108.800 0.188 0.000 2.683 148 G HA2 0.211 4.170 3.960 -0.000 0.000 0.260 148 G HA3 0.211 4.170 3.960 -0.000 0.000 0.260 148 G C -0.354 174.620 174.900 0.124 0.000 1.238 148 G CA -0.599 44.610 45.100 0.182 0.000 0.934 148 G HN -0.127 nan 8.290 nan 0.000 0.534 149 L N 0.066 121.360 121.223 0.119 0.000 2.615 149 L HA 0.034 4.373 4.340 -0.000 0.000 0.284 149 L C 2.251 179.164 176.870 0.071 0.000 1.237 149 L CA 1.256 56.150 54.840 0.091 0.000 0.905 149 L CB 0.789 42.900 42.059 0.087 0.000 1.149 149 L HN 0.742 nan 8.230 nan 0.000 0.499 150 T N 0.578 115.169 114.554 0.061 0.000 3.081 150 T HA 0.236 4.585 4.350 -0.000 0.000 0.250 150 T C 0.834 175.562 174.700 0.046 0.000 1.100 150 T CA 0.027 62.157 62.100 0.050 0.000 1.038 150 T CB 0.107 69.002 68.868 0.045 0.000 0.962 150 T HN 0.471 nan 8.240 nan 0.000 0.516 151 R N 0.103 120.632 120.500 0.049 0.000 2.680 151 R HA 0.439 4.779 4.340 -0.000 0.000 0.269 151 R C -1.171 175.157 176.300 0.047 0.000 1.026 151 R CA -0.640 55.487 56.100 0.043 0.000 0.889 151 R CB 1.680 32.003 30.300 0.039 0.000 1.241 151 R HN 0.045 nan 8.270 nan 0.000 0.463 152 T N 3.158 117.737 114.554 0.042 0.000 2.902 152 T HA 0.014 4.364 4.350 -0.000 0.000 0.301 152 T C 0.439 175.165 174.700 0.042 0.000 1.012 152 T CA 0.364 62.490 62.100 0.043 0.000 1.151 152 T CB 0.006 68.896 68.868 0.037 0.000 0.946 152 T HN 0.640 nan 8.240 nan 0.000 0.542 153 N N 0.796 119.524 118.700 0.047 0.000 2.741 153 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 153 N C 0.685 176.222 175.510 0.045 0.000 1.112 153 N CA 1.076 54.153 53.050 0.045 0.000 0.750 153 N CB -1.213 37.296 38.487 0.036 0.000 1.119 153 N HN 0.809 nan 8.380 nan 0.000 0.561 154 G N -0.094 108.736 108.800 0.050 0.000 2.975 154 G HA2 0.468 4.428 3.960 -0.000 0.000 0.159 154 G HA3 0.468 4.428 3.960 -0.000 0.000 0.159 154 G C 0.094 175.028 174.900 0.057 0.000 1.525 154 G CA 0.073 45.202 45.100 0.049 0.000 1.075 154 G HN 0.323 nan 8.290 nan 0.000 0.574 155 Q N -1.040 118.795 119.800 0.059 0.000 2.451 155 Q HA 0.612 4.952 4.340 -0.000 0.000 0.281 155 Q C -0.861 175.184 176.000 0.076 0.000 1.099 155 Q CA -0.926 54.917 55.803 0.066 0.000 0.806 155 Q CB 1.937 30.708 28.738 0.055 0.000 1.419 155 Q HN 0.351 nan 8.270 nan 0.000 0.427 156 L N 1.077 122.353 121.223 0.088 0.000 2.482 156 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 156 L C 0.260 177.181 176.870 0.085 0.000 1.228 156 L CA -0.241 54.659 54.840 0.100 0.000 0.827 156 L CB 0.288 42.410 42.059 0.105 0.000 1.099 156 L HN 0.828 nan 8.230 nan 0.000 0.494 157 A N 1.224 124.107 122.820 0.104 0.000 2.310 157 A HA 0.352 4.672 4.320 -0.000 0.000 0.299 157 A C 0.415 178.089 177.584 0.150 0.000 1.147 157 A CA -0.570 51.528 52.037 0.103 0.000 0.818 157 A CB 1.184 20.230 19.000 0.077 0.000 1.096 157 A HN 0.761 nan 8.150 nan 0.000 0.495 158 Q N 0.458 120.320 119.800 0.104 0.000 2.137 158 Q HA 0.028 4.368 4.340 -0.000 0.000 0.198 158 Q C 1.042 177.133 176.000 0.152 0.000 0.960 158 Q CA 1.858 57.715 55.803 0.089 0.000 0.847 158 Q CB -0.319 28.448 28.738 0.048 0.000 0.915 158 Q HN 0.912 nan 8.270 nan 0.000 0.448 159 T N -1.976 112.636 114.554 0.098 0.000 2.888 159 T HA 0.497 4.847 4.350 -0.000 0.000 0.284 159 T C -0.134 174.460 174.700 -0.177 0.000 1.017 159 T CA -1.077 60.989 62.100 -0.056 0.000 1.022 159 T CB 1.308 70.085 68.868 -0.152 0.000 1.013 159 T HN 0.024 nan 8.240 nan 0.000 0.465 160 L N 2.847 123.790 121.223 -0.467 0.000 2.559 160 L HA 0.197 4.537 4.340 -0.000 0.000 0.274 160 L C 0.024 176.675 176.870 -0.364 0.000 1.205 160 L CA 0.796 55.157 54.840 -0.798 0.000 0.907 160 L CB -0.210 41.454 42.059 -0.658 0.000 1.153 160 L HN 0.631 nan 8.230 nan 0.000 0.490 161 Q N 4.820 124.411 119.800 -0.347 0.000 2.257 161 Q HA 0.484 4.823 4.340 -0.000 0.000 0.262 161 Q C -0.985 174.937 176.000 -0.130 0.000 0.997 161 Q CA -0.546 55.168 55.803 -0.147 0.000 0.873 161 Q CB 2.026 30.709 28.738 -0.090 0.000 1.312 161 Q HN 0.774 nan 8.270 nan 0.000 0.450 162 Q N -0.834 118.950 119.800 -0.027 0.000 2.416 162 Q HA 0.895 5.234 4.340 -0.000 0.000 0.281 162 Q C -1.757 174.313 176.000 0.117 0.000 1.067 162 Q CA -1.149 54.655 55.803 0.002 0.000 0.809 162 Q CB 2.284 31.053 28.738 0.051 0.000 1.418 162 Q HN 0.551 nan 8.270 nan 0.000 0.411 163 A N 1.378 124.307 122.820 0.182 0.000 2.547 163 A HA 0.480 4.800 4.320 -0.000 0.000 0.297 163 A C -2.130 175.597 177.584 0.237 0.000 1.056 163 A CA -0.664 51.503 52.037 0.218 0.000 0.688 163 A CB 1.268 20.335 19.000 0.112 0.000 1.282 163 A HN 0.693 nan 8.150 nan 0.000 0.400 164 Y N 1.812 122.138 120.300 0.043 0.000 2.496 164 Y HA 0.488 5.038 4.550 -0.000 0.000 0.334 164 Y C -0.693 175.100 175.900 -0.177 0.000 1.080 164 Y CA -0.210 57.715 58.100 -0.292 0.000 1.355 164 Y CB 0.699 39.044 38.460 -0.192 0.000 1.193 164 Y HN 0.499 nan 8.280 nan 0.000 0.523 165 L N 10.446 131.279 121.223 -0.650 0.000 2.489 165 L HA 0.433 4.773 4.340 -0.000 0.000 0.257 165 L C -2.469 174.066 176.870 -0.559 0.000 1.215 165 L CA -1.976 52.589 54.840 -0.458 0.000 0.915 165 L CB 1.189 43.136 42.059 -0.187 0.000 1.146 165 L HN 0.488 nan 8.230 nan 0.000 0.494 166 P HA 0.148 nan 4.420 nan 0.000 0.269 166 P C -0.210 176.941 177.300 -0.249 0.000 1.209 166 P CA -0.130 62.688 63.100 -0.470 0.000 0.776 166 P CB 0.565 32.025 31.700 -0.400 0.000 0.876 167 T N -0.873 113.563 114.554 -0.197 0.000 2.860 167 T HA 0.307 4.657 4.350 -0.000 0.000 0.299 167 T C 0.103 174.755 174.700 -0.079 0.000 1.045 167 T CA -0.486 61.535 62.100 -0.132 0.000 1.071 167 T CB 0.259 69.049 68.868 -0.130 0.000 0.985 167 T HN 0.194 nan 8.240 nan 0.000 0.537 168 V N 3.248 123.133 119.914 -0.047 0.000 2.447 168 V HA 0.299 4.418 4.120 -0.000 0.000 0.292 168 V C -0.196 175.867 176.094 -0.051 0.000 1.021 168 V CA -1.165 61.103 62.300 -0.054 0.000 0.850 168 V CB 1.071 32.875 31.823 -0.032 0.000 1.005 168 V HN 1.169 nan 8.190 nan 0.000 0.426 169 D N 2.720 123.087 120.400 -0.056 0.000 2.390 169 D HA -0.083 4.557 4.640 -0.000 0.000 0.236 169 D C 1.069 177.371 176.300 0.004 0.000 1.189 169 D CA -0.052 53.941 54.000 -0.011 0.000 0.887 169 D CB 0.730 41.527 40.800 -0.006 0.000 1.198 169 D HN 0.450 nan 8.370 nan 0.000 0.444 170 Y N 1.710 121.980 120.300 -0.051 0.000 2.040 170 Y HA -0.313 4.237 4.550 -0.000 0.000 0.275 170 Y C 2.550 178.422 175.900 -0.046 0.000 1.171 170 Y CA 2.826 60.904 58.100 -0.037 0.000 1.123 170 Y CB -0.959 37.487 38.460 -0.023 0.000 0.963 170 Y HN 0.538 nan 8.280 nan 0.000 0.493 171 A N 0.501 123.251 122.820 -0.117 0.000 1.909 171 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 171 A C 2.398 179.820 177.584 -0.270 0.000 1.223 171 A CA 2.752 54.669 52.037 -0.200 0.000 0.658 171 A CB -1.361 17.602 19.000 -0.063 0.000 0.831 171 A HN 0.623 nan 8.150 nan 0.000 0.462 172 I N -1.599 118.819 120.570 -0.253 0.000 2.233 172 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 172 I C 2.664 178.473 176.117 -0.512 0.000 1.093 172 I CA 1.144 62.220 61.300 -0.373 0.000 1.380 172 I CB -0.510 37.240 38.000 -0.416 0.000 1.067 172 I HN 0.544 nan 8.210 nan 0.000 0.413 173 c N 1.111 119.481 118.600 -0.384 0.000 2.411 173 c HA -0.124 4.446 4.570 -0.000 0.000 0.279 173 c C 3.054 177.121 174.090 -0.038 0.000 1.288 173 c CA 1.640 57.861 56.329 -0.182 0.000 1.764 173 c CB -1.096 41.415 42.510 0.002 0.000 1.974 173 c HN 0.633 nan 8.230 nan 0.000 0.498 174 S N 0.365 115.913 115.700 -0.253 0.000 2.593 174 S HA 0.097 4.567 4.470 -0.000 0.000 0.217 174 S C 0.617 175.144 174.600 -0.120 0.000 0.966 174 S CA 0.443 58.509 58.200 -0.224 0.000 0.914 174 S CB -0.568 62.233 63.200 -0.665 0.000 0.776 174 S HN 0.775 nan 8.310 nan 0.000 0.523 175 S N 1.908 117.553 115.700 -0.092 0.000 2.593 175 S HA 0.288 4.757 4.470 -0.000 0.000 0.269 175 S C 1.418 176.063 174.600 0.074 0.000 1.334 175 S CA -0.060 58.129 58.200 -0.018 0.000 1.015 175 S CB 1.148 64.341 63.200 -0.013 0.000 0.912 175 S HN 0.492 nan 8.310 nan 0.000 0.541 176 S N 1.602 117.334 115.700 0.053 0.000 2.402 176 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 176 S C 1.858 176.487 174.600 0.049 0.000 1.030 176 S CA 1.371 59.600 58.200 0.048 0.000 1.003 176 S CB -1.485 61.730 63.200 0.025 0.000 0.813 176 S HN 1.190 nan 8.310 nan 0.000 0.477 177 S N -0.542 115.210 115.700 0.087 0.000 2.515 177 S HA 0.131 4.601 4.470 -0.000 0.000 0.231 177 S C 0.852 175.404 174.600 -0.079 0.000 0.987 177 S CA 0.076 58.290 58.200 0.024 0.000 0.936 177 S CB -0.488 62.748 63.200 0.061 0.000 0.766 177 S HN 0.642 nan 8.310 nan 0.000 0.528 178 Y N -0.935 119.317 120.300 -0.079 0.000 2.698 178 Y HA 0.451 5.000 4.550 -0.000 0.000 0.185 178 Y C 1.384 177.181 175.900 -0.172 0.000 1.078 178 Y CA -0.979 57.046 58.100 -0.125 0.000 1.571 178 Y CB -0.587 37.864 38.460 -0.015 0.000 1.086 178 Y HN 0.119 nan 8.280 nan 0.000 0.487 179 W N 0.597 122.024 121.300 0.212 0.000 2.863 179 W HA 0.320 4.980 4.660 -0.000 0.000 0.258 179 W C 1.385 177.960 176.519 0.093 0.000 1.298 179 W CA 1.154 58.580 57.345 0.135 0.000 1.451 179 W CB -0.282 29.267 29.460 0.150 0.000 1.107 179 W HN 0.681 nan 8.180 nan 0.000 0.641 180 G N 0.720 109.675 108.800 0.258 0.000 2.583 180 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.292 180 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.292 180 G C 1.052 176.040 174.900 0.145 0.000 1.203 180 G CA 0.653 45.841 45.100 0.148 0.000 0.987 180 G HN 0.145 nan 8.290 nan 0.000 0.554 181 S N -0.245 115.530 115.700 0.126 0.000 2.555 181 S HA 0.063 4.532 4.470 -0.000 0.000 0.230 181 S C 2.262 176.948 174.600 0.144 0.000 0.978 181 S CA 1.933 60.203 58.200 0.116 0.000 0.934 181 S CB -0.487 62.763 63.200 0.083 0.000 0.766 181 S HN 0.790 nan 8.310 nan 0.000 0.533 182 T N 0.849 115.525 114.554 0.202 0.000 3.035 182 T HA 0.136 4.486 4.350 -0.000 0.000 0.268 182 T C 0.406 175.214 174.700 0.182 0.000 1.109 182 T CA 0.429 62.649 62.100 0.199 0.000 1.119 182 T CB 0.115 69.179 68.868 0.327 0.000 0.900 182 T HN 0.119 nan 8.240 nan 0.000 0.503 183 V N 2.643 122.680 119.914 0.205 0.000 2.427 183 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 183 V C -0.089 176.160 176.094 0.258 0.000 1.034 183 V CA -0.787 61.616 62.300 0.171 0.000 0.893 183 V CB 1.635 33.550 31.823 0.153 0.000 0.982 183 V HN 0.105 nan 8.190 nan 0.000 0.452 184 K N 2.820 123.333 120.400 0.188 0.000 2.211 184 K HA 0.363 4.683 4.320 -0.000 0.000 0.237 184 K C 0.876 177.458 176.600 -0.030 0.000 1.002 184 K CA -0.722 55.642 56.287 0.127 0.000 0.885 184 K CB 0.865 33.362 32.500 -0.006 0.000 1.136 184 K HN 0.557 nan 8.250 nan 0.000 0.448 185 N N 0.347 118.818 118.700 -0.381 0.000 2.512 185 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 185 N C 0.448 175.805 175.510 -0.256 0.000 1.073 185 N CA 0.468 53.162 53.050 -0.594 0.000 0.911 185 N CB 0.277 38.359 38.487 -0.675 0.000 0.964 185 N HN 0.490 nan 8.380 nan 0.000 0.447 186 S N -0.496 115.102 115.700 -0.170 0.000 2.660 186 S HA 0.241 4.711 4.470 -0.000 0.000 0.227 186 S C 0.324 174.918 174.600 -0.010 0.000 0.948 186 S CA -0.388 57.750 58.200 -0.103 0.000 0.948 186 S CB -0.022 63.080 63.200 -0.165 0.000 0.779 186 S HN 0.140 nan 8.310 nan 0.000 0.487 187 M N 0.691 120.282 119.600 -0.015 0.000 2.619 187 M HA 0.581 5.061 4.480 -0.000 0.000 0.297 187 M C -1.419 174.905 176.300 0.041 0.000 1.229 187 M CA -0.802 54.508 55.300 0.018 0.000 0.860 187 M CB 2.587 35.182 32.600 -0.009 0.000 1.741 187 M HN -0.123 nan 8.290 nan 0.000 0.462 188 V N 0.694 120.649 119.914 0.068 0.000 2.604 188 V HA 0.482 4.602 4.120 -0.000 0.000 0.305 188 V C -0.978 175.196 176.094 0.133 0.000 1.043 188 V CA -0.721 61.620 62.300 0.068 0.000 0.888 188 V CB 1.962 33.791 31.823 0.009 0.000 0.995 188 V HN 0.978 nan 8.190 nan 0.000 0.429 189 c N 3.690 122.345 118.600 0.092 0.000 2.376 189 c HA 0.972 5.542 4.570 -0.000 0.000 0.335 189 c C 0.426 174.577 174.090 0.102 0.000 1.229 189 c CA -0.554 55.855 56.329 0.133 0.000 1.867 189 c CB 0.692 43.274 42.510 0.119 0.000 2.319 189 c HN 1.048 nan 8.230 nan 0.000 0.515 190 A N 2.178 125.108 122.820 0.183 0.000 2.520 190 A HA 0.912 5.232 4.320 -0.000 0.000 0.298 190 A C -0.019 177.627 177.584 0.103 0.000 1.051 190 A CA 0.503 52.576 52.037 0.060 0.000 0.690 190 A CB 0.879 19.820 19.000 -0.099 0.000 1.281 190 A HN 2.501 nan 8.150 nan 0.000 0.402 191 G N 0.777 109.587 108.800 0.016 0.000 2.499 191 G HA2 0.460 4.419 3.960 -0.000 0.000 0.232 191 G HA3 0.460 4.419 3.960 -0.000 0.000 0.232 191 G C 1.285 176.234 174.900 0.082 0.000 1.251 191 G CA 1.307 46.424 45.100 0.028 0.000 0.917 191 G HN 2.901 nan 8.290 nan 0.000 0.580 192 G N -0.976 107.872 108.800 0.080 0.000 2.148 192 G HA2 0.054 4.014 3.960 -0.000 0.000 0.203 192 G HA3 0.054 4.014 3.960 -0.000 0.000 0.203 192 G C 0.676 175.594 174.900 0.031 0.000 0.993 192 G CA 1.236 46.381 45.100 0.074 0.000 0.661 192 G HN 2.236 nan 8.290 nan 0.000 0.518 193 D N 0.282 120.701 120.400 0.031 0.000 2.336 193 D HA 0.356 4.996 4.640 -0.000 0.000 0.229 193 D C 1.883 178.188 176.300 0.009 0.000 1.061 193 D CA 0.625 54.638 54.000 0.021 0.000 0.875 193 D CB -0.655 40.165 40.800 0.033 0.000 0.904 193 D HN 1.569 nan 8.370 nan 0.000 0.525 194 G N -0.716 108.086 108.800 0.004 0.000 2.189 194 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 194 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 194 G C 0.869 175.776 174.900 0.011 0.000 0.975 194 G CA 0.613 45.711 45.100 -0.003 0.000 0.644 194 G HN 0.416 nan 8.290 nan 0.000 0.537 195 V N -0.829 119.099 119.914 0.023 0.000 3.137 195 V HA 0.359 4.479 4.120 -0.000 0.000 0.236 195 V C 1.329 177.447 176.094 0.040 0.000 1.260 195 V CA 1.191 63.509 62.300 0.031 0.000 1.244 195 V CB 0.300 32.145 31.823 0.036 0.000 1.016 195 V HN 0.317 nan 8.190 nan 0.000 0.477 196 R N 0.652 121.178 120.500 0.044 0.000 2.589 196 R HA 0.730 5.070 4.340 -0.000 0.000 0.293 196 R C -0.600 175.729 176.300 0.050 0.000 0.963 196 R CA 0.367 56.497 56.100 0.050 0.000 0.905 196 R CB 2.069 32.403 30.300 0.057 0.000 1.144 196 R HN 0.530 nan 8.270 nan 0.000 0.459 197 S N -0.250 115.483 115.700 0.054 0.000 2.656 197 S HA 0.441 4.911 4.470 -0.000 0.000 0.265 197 S C -0.534 174.098 174.600 0.053 0.000 1.110 197 S CA -0.910 57.326 58.200 0.059 0.000 0.821 197 S CB 0.740 63.974 63.200 0.058 0.000 1.099 197 S HN 0.684 nan 8.310 nan 0.000 0.471 198 G N -0.739 108.083 108.800 0.038 0.000 2.562 198 G HA2 0.622 4.582 3.960 -0.000 0.000 0.275 198 G HA3 0.622 4.582 3.960 -0.000 0.000 0.275 198 G C -0.394 174.522 174.900 0.027 0.000 1.196 198 G CA -0.299 44.812 45.100 0.018 0.000 0.908 198 G HN 1.242 nan 8.290 nan 0.000 0.524 199 c N -1.120 117.506 118.600 0.044 0.000 3.321 199 c HA 0.504 5.074 4.570 -0.000 0.000 0.329 199 c C -0.602 173.540 174.090 0.088 0.000 1.394 199 c CA -0.767 55.601 56.329 0.064 0.000 1.291 199 c CB 1.246 43.797 42.510 0.068 0.000 1.606 199 c HN 0.844 nan 8.230 nan 0.000 0.463 200 Q N 1.056 120.915 119.800 0.098 0.000 2.368 200 Q HA 0.369 4.709 4.340 -0.000 0.000 0.331 200 Q C 1.089 177.184 176.000 0.158 0.000 1.086 200 Q CA 2.309 58.186 55.803 0.123 0.000 1.031 200 Q CB -0.016 28.790 28.738 0.113 0.000 1.125 200 Q HN 1.554 nan 8.270 nan 0.000 0.389 201 G N 2.337 111.250 108.800 0.189 0.000 2.232 201 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 201 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 201 G C 0.464 175.551 174.900 0.312 0.000 0.996 201 G CA 0.134 45.400 45.100 0.278 0.000 0.626 201 G HN 0.631 nan 8.290 nan 0.000 0.509 202 D N 0.934 121.450 120.400 0.194 0.000 2.346 202 D HA 0.194 4.834 4.640 -0.000 0.000 0.206 202 D C 1.321 177.677 176.300 0.093 0.000 1.001 202 D CA 0.637 54.727 54.000 0.150 0.000 0.871 202 D CB 0.197 41.046 40.800 0.081 0.000 0.943 202 D HN 0.351 nan 8.370 nan 0.000 0.518 203 S N -0.377 115.371 115.700 0.080 0.000 2.561 203 S HA 0.257 4.727 4.470 -0.000 0.000 0.294 203 S C 1.589 176.152 174.600 -0.061 0.000 1.294 203 S CA 0.892 59.102 58.200 0.017 0.000 1.055 203 S CB 0.890 64.144 63.200 0.090 0.000 0.819 203 S HN 0.482 nan 8.310 nan 0.000 0.503 204 G N 1.823 110.552 108.800 -0.118 0.000 2.267 204 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.257 204 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.257 204 G C 0.464 175.340 174.900 -0.040 0.000 0.998 204 G CA 0.097 45.122 45.100 -0.126 0.000 0.620 204 G HN 1.145 nan 8.290 nan 0.000 0.529 205 G N 0.855 109.659 108.800 0.006 0.000 2.651 205 G HA2 0.594 4.554 3.960 -0.000 0.000 0.260 205 G HA3 0.594 4.554 3.960 -0.000 0.000 0.260 205 G C -1.901 172.993 174.900 -0.011 0.000 1.216 205 G CA -0.144 44.970 45.100 0.023 0.000 0.913 205 G HN 0.411 nan 8.290 nan 0.000 0.535 206 P HA 0.342 nan 4.420 nan 0.000 0.285 206 P C -1.177 175.905 177.300 -0.364 0.000 1.269 206 P CA -0.672 62.263 63.100 -0.276 0.000 0.844 206 P CB 2.110 33.506 31.700 -0.507 0.000 1.094 207 L N 3.390 124.388 121.223 -0.376 0.000 2.324 207 L HA 0.366 4.706 4.340 -0.000 0.000 0.274 207 L C -0.363 176.314 176.870 -0.322 0.000 1.012 207 L CA -0.490 54.094 54.840 -0.425 0.000 0.859 207 L CB -0.059 41.550 42.059 -0.750 0.000 1.224 207 L HN 0.335 nan 8.230 nan 0.000 0.429 208 H N 4.138 123.147 119.070 -0.101 0.000 2.620 208 H HA 0.356 4.912 4.556 -0.000 0.000 0.313 208 H C -0.695 174.771 175.328 0.231 0.000 1.075 208 H CA -0.367 55.737 56.048 0.094 0.000 1.397 208 H CB 0.996 30.772 29.762 0.024 0.000 1.446 208 H HN 0.581 nan 8.280 nan 0.000 0.493 209 c N 4.427 123.263 118.600 0.393 0.000 2.455 209 c HA 0.248 4.817 4.570 -0.000 0.000 0.320 209 c C 0.689 174.898 174.090 0.198 0.000 1.226 209 c CA -0.924 55.536 56.329 0.219 0.000 1.569 209 c CB 1.444 43.854 42.510 -0.168 0.000 2.200 209 c HN 0.721 nan 8.230 nan 0.000 0.491 210 L N 3.707 124.946 121.223 0.028 0.000 2.385 210 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 210 L C -0.986 175.790 176.870 -0.157 0.000 1.106 210 L CA 0.344 54.997 54.840 -0.311 0.000 0.856 210 L CB 0.311 42.128 42.059 -0.404 0.000 1.186 210 L HN 0.552 nan 8.230 nan 0.000 0.453 211 V N 4.461 124.309 119.914 -0.110 0.000 2.569 211 V HA 0.268 4.388 4.120 -0.000 0.000 0.301 211 V C 0.156 176.228 176.094 -0.036 0.000 1.044 211 V CA -0.843 61.428 62.300 -0.048 0.000 0.874 211 V CB 1.605 33.447 31.823 0.032 0.000 1.002 211 V HN 0.934 nan 8.190 nan 0.000 0.424 212 N N 3.485 122.163 118.700 -0.037 0.000 2.727 212 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 212 N C 1.065 176.550 175.510 -0.042 0.000 1.048 212 N CA 0.551 53.584 53.050 -0.028 0.000 0.714 212 N CB -0.655 37.828 38.487 -0.006 0.000 0.959 212 N HN 1.513 nan 8.380 nan 0.000 0.544 213 G N -0.554 108.201 108.800 -0.075 0.000 2.155 213 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.257 213 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.257 213 G C -0.190 174.648 174.900 -0.103 0.000 0.983 213 G CA 0.878 45.925 45.100 -0.089 0.000 0.676 213 G HN 0.605 nan 8.290 nan 0.000 0.528 214 Q N -1.161 118.571 119.800 -0.112 0.000 2.372 214 Q HA 0.609 4.949 4.340 -0.000 0.000 0.273 214 Q C -1.243 174.712 176.000 -0.075 0.000 1.078 214 Q CA -1.059 54.711 55.803 -0.056 0.000 0.806 214 Q CB 1.413 30.163 28.738 0.019 0.000 1.332 214 Q HN 0.188 nan 8.270 nan 0.000 0.435 215 Y N 0.883 121.263 120.300 0.132 0.000 2.383 215 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 215 Y C 0.118 176.162 175.900 0.239 0.000 0.986 215 Y CA -0.130 58.100 58.100 0.217 0.000 1.175 215 Y CB 1.482 40.108 38.460 0.277 0.000 1.152 215 Y HN 0.586 nan 8.280 nan 0.000 0.511 216 A N 2.761 125.823 122.820 0.402 0.000 2.356 216 A HA 0.714 5.034 4.320 -0.000 0.000 0.323 216 A C -1.068 176.726 177.584 0.350 0.000 1.119 216 A CA -0.816 51.414 52.037 0.321 0.000 0.790 216 A CB 0.907 20.047 19.000 0.234 0.000 1.273 216 A HN 0.463 nan 8.150 nan 0.000 0.452 217 V N 3.680 123.699 119.914 0.174 0.000 2.370 217 V HA 0.100 4.220 4.120 -0.000 0.000 0.257 217 V C 0.850 176.930 176.094 -0.023 0.000 1.064 217 V CA 0.178 62.514 62.300 0.060 0.000 0.975 217 V CB -0.721 31.105 31.823 0.005 0.000 1.067 217 V HN 0.994 nan 8.190 nan 0.000 0.485 218 H N 3.098 122.135 119.070 -0.054 0.000 2.563 218 H HA 0.286 4.841 4.556 -0.000 0.000 0.264 218 H C 1.047 176.322 175.328 -0.088 0.000 0.957 218 H CA 0.703 56.715 56.048 -0.059 0.000 1.173 218 H CB 1.352 31.071 29.762 -0.073 0.000 1.420 218 H HN 0.699 nan 8.280 nan 0.000 0.551 219 G N 0.253 109.027 108.800 -0.042 0.000 2.690 219 G HA2 0.433 4.393 3.960 -0.000 0.000 0.293 219 G HA3 0.433 4.393 3.960 -0.000 0.000 0.293 219 G C -1.522 173.413 174.900 0.058 0.000 1.399 219 G CA -0.385 44.706 45.100 -0.016 0.000 0.890 219 G HN -0.016 nan 8.290 nan 0.000 0.485 220 V N 1.193 121.186 119.914 0.132 0.000 2.378 220 V HA 0.359 4.479 4.120 -0.000 0.000 0.288 220 V C 0.405 176.568 176.094 0.116 0.000 1.016 220 V CA -0.702 61.643 62.300 0.074 0.000 0.840 220 V CB 1.350 33.145 31.823 -0.047 0.000 0.994 220 V HN 0.837 nan 8.190 nan 0.000 0.431 221 T N 3.380 117.997 114.554 0.105 0.000 2.822 221 T HA 0.029 4.379 4.350 -0.000 0.000 0.288 221 T C 1.063 175.654 174.700 -0.182 0.000 0.991 221 T CA 0.903 62.870 62.100 -0.222 0.000 1.176 221 T CB 0.900 69.673 68.868 -0.159 0.000 0.951 221 T HN 0.820 nan 8.240 nan 0.000 0.526 222 S N 2.436 117.969 115.700 -0.278 0.000 2.811 222 S HA 0.472 4.942 4.470 -0.000 0.000 0.237 222 S C -0.055 174.631 174.600 0.143 0.000 1.038 222 S CA -0.321 57.886 58.200 0.011 0.000 0.881 222 S CB 0.156 63.378 63.200 0.037 0.000 0.815 222 S HN 0.700 nan 8.310 nan 0.000 0.582 223 F N 0.622 120.435 119.950 -0.228 0.000 2.741 223 F HA 0.769 5.296 4.527 -0.000 0.000 0.313 223 F C -0.973 174.720 175.800 -0.179 0.000 1.153 223 F CA -1.062 56.824 58.000 -0.191 0.000 0.931 223 F CB 1.307 40.191 39.000 -0.194 0.000 1.335 223 F HN 0.085 nan 8.300 nan 0.000 0.460 224 V N -1.733 118.321 119.914 0.233 0.000 3.156 224 V HA 0.776 4.896 4.120 -0.000 0.000 0.310 224 V C -0.184 176.234 176.094 0.541 0.000 1.234 224 V CA -0.652 61.826 62.300 0.297 0.000 1.065 224 V CB 0.846 32.767 31.823 0.165 0.000 1.088 224 V HN 1.228 nan 8.190 nan 0.000 0.451 225 S N -0.453 115.575 115.700 0.546 0.000 2.579 225 S HA 0.278 4.748 4.470 -0.000 0.000 0.275 225 S C 1.046 175.775 174.600 0.216 0.000 1.345 225 S CA 0.189 58.631 58.200 0.404 0.000 1.031 225 S CB 0.601 63.854 63.200 0.088 0.000 0.892 225 S HN 0.768 nan 8.310 nan 0.000 0.529 226 R N 2.336 122.933 120.500 0.161 0.000 2.148 226 R HA 0.103 4.442 4.340 -0.000 0.000 0.223 226 R C 1.932 178.264 176.300 0.053 0.000 1.088 226 R CA 1.028 57.182 56.100 0.090 0.000 0.985 226 R CB -0.303 30.036 30.300 0.065 0.000 0.880 226 R HN 0.638 nan 8.270 nan 0.000 0.451 227 L N -0.606 120.638 121.223 0.034 0.000 2.141 227 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 227 L C 1.105 177.985 176.870 0.017 0.000 1.094 227 L CA 0.803 55.647 54.840 0.007 0.000 0.763 227 L CB -0.158 41.883 42.059 -0.029 0.000 0.908 227 L HN 0.323 nan 8.230 nan 0.000 0.437 228 G N -3.479 105.343 108.800 0.037 0.000 2.316 228 G HA2 0.107 4.067 3.960 -0.000 0.000 0.296 228 G HA3 0.107 4.067 3.960 -0.000 0.000 0.296 228 G C -0.318 174.619 174.900 0.061 0.000 1.399 228 G CA -0.362 44.763 45.100 0.041 0.000 0.833 228 G HN -0.198 nan 8.290 nan 0.000 0.565 229 c N 0.186 118.821 118.600 0.059 0.000 2.508 229 c HA 0.103 4.673 4.570 -0.000 0.000 0.280 229 c C 1.348 175.474 174.090 0.060 0.000 1.262 229 c CA 1.017 57.386 56.329 0.067 0.000 1.706 229 c CB -0.816 41.729 42.510 0.059 0.000 2.078 229 c HN 0.747 nan 8.230 nan 0.000 0.480 230 N N 1.282 120.007 118.700 0.042 0.000 2.558 230 N HA 0.334 5.073 4.740 -0.000 0.000 0.233 230 N C -1.306 174.211 175.510 0.011 0.000 1.038 230 N CA 0.262 53.332 53.050 0.032 0.000 0.934 230 N CB 0.736 39.242 38.487 0.030 0.000 1.175 230 N HN 0.230 nan 8.380 nan 0.000 0.512 231 V N 1.399 121.312 119.914 -0.001 0.000 2.531 231 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 231 V C 0.545 176.593 176.094 -0.077 0.000 1.034 231 V CA -0.972 61.300 62.300 -0.046 0.000 0.865 231 V CB 1.643 33.422 31.823 -0.073 0.000 0.995 231 V HN 0.719 nan 8.190 nan 0.000 0.424 232 T N 2.101 116.600 114.554 -0.092 0.000 2.934 232 T HA 0.296 4.646 4.350 -0.000 0.000 0.306 232 T C 0.818 175.384 174.700 -0.222 0.000 1.042 232 T CA 0.033 62.061 62.100 -0.120 0.000 1.145 232 T CB 0.160 68.963 68.868 -0.108 0.000 0.982 232 T HN 0.819 nan 8.240 nan 0.000 0.544 233 R N -0.334 119.996 120.500 -0.283 0.000 3.954 233 R HA -0.111 4.229 4.340 -0.000 0.000 0.422 233 R C -0.412 175.602 176.300 -0.476 0.000 1.091 233 R CA 0.991 56.729 56.100 -0.603 0.000 1.168 233 R CB -1.059 28.813 30.300 -0.713 0.000 1.752 233 R HN 0.546 nan 8.270 nan 0.000 0.547 234 K N 0.476 120.717 120.400 -0.265 0.000 2.877 234 K HA 0.258 4.578 4.320 -0.000 0.000 0.176 234 K C -2.374 174.321 176.600 0.158 0.000 1.075 234 K CA -1.616 54.492 56.287 -0.298 0.000 0.939 234 K CB 1.407 33.651 32.500 -0.426 0.000 1.237 234 K HN 0.093 nan 8.250 nan 0.000 0.607 235 P HA -0.009 nan 4.420 nan 0.000 0.271 235 P C -0.168 177.340 177.300 0.346 0.000 1.233 235 P CA -0.015 63.280 63.100 0.325 0.000 0.789 235 P CB 0.516 32.401 31.700 0.308 0.000 0.951 236 T N 0.654 115.305 114.554 0.162 0.000 2.901 236 T HA 0.211 4.561 4.350 -0.000 0.000 0.301 236 T C 0.246 174.781 174.700 -0.273 0.000 1.012 236 T CA -0.156 61.889 62.100 -0.092 0.000 1.135 236 T CB 0.119 68.904 68.868 -0.138 0.000 0.936 236 T HN 0.107 nan 8.240 nan 0.000 0.539 237 V N 4.307 123.768 119.914 -0.755 0.000 2.435 237 V HA 0.575 4.695 4.120 -0.000 0.000 0.290 237 V C -0.521 175.051 176.094 -0.870 0.000 1.030 237 V CA -0.722 61.073 62.300 -0.840 0.000 0.881 237 V CB 0.698 31.524 31.823 -1.661 0.000 0.983 237 V HN 0.751 nan 8.190 nan 0.000 0.445 238 F N 0.579 120.344 119.950 -0.309 0.000 2.577 238 F HA 0.497 5.024 4.527 -0.000 0.000 0.318 238 F C 0.707 176.421 175.800 -0.143 0.000 1.065 238 F CA -0.862 57.023 58.000 -0.191 0.000 0.929 238 F CB 1.875 40.795 39.000 -0.133 0.000 1.237 238 F HN 0.295 nan 8.300 nan 0.000 0.468 239 T N 1.639 116.227 114.554 0.057 0.000 2.870 239 T HA 0.139 4.489 4.350 -0.000 0.000 0.300 239 T C 0.092 174.824 174.700 0.053 0.000 0.989 239 T CA -0.353 61.741 62.100 -0.010 0.000 1.139 239 T CB 0.324 69.098 68.868 -0.157 0.000 0.920 239 T HN 0.454 nan 8.240 nan 0.000 0.537 240 R N 3.652 124.214 120.500 0.104 0.000 2.248 240 R HA 0.215 4.555 4.340 -0.000 0.000 0.337 240 R C 0.993 177.404 176.300 0.186 0.000 1.085 240 R CA -0.273 55.898 56.100 0.118 0.000 0.934 240 R CB -0.045 30.309 30.300 0.090 0.000 1.034 240 R HN 0.511 nan 8.270 nan 0.000 0.465 241 V N 3.118 123.092 119.914 0.100 0.000 2.332 241 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 241 V C 2.181 178.352 176.094 0.128 0.000 1.055 241 V CA 2.285 64.646 62.300 0.102 0.000 1.038 241 V CB -0.505 31.316 31.823 -0.003 0.000 0.651 241 V HN 0.955 nan 8.190 nan 0.000 0.450 242 S N 0.952 116.677 115.700 0.041 0.000 2.500 242 S HA -0.046 4.424 4.470 -0.000 0.000 0.239 242 S C 1.718 176.336 174.600 0.031 0.000 0.989 242 S CA 1.124 59.332 58.200 0.013 0.000 0.951 242 S CB -0.368 62.825 63.200 -0.012 0.000 0.759 242 S HN 0.611 nan 8.310 nan 0.000 0.523 243 A N -0.481 122.372 122.820 0.055 0.000 2.275 243 A HA 0.448 4.767 4.320 -0.000 0.000 0.212 243 A C 0.782 178.195 177.584 -0.286 0.000 1.201 243 A CA -0.126 51.835 52.037 -0.127 0.000 0.843 243 A CB -0.270 18.593 19.000 -0.230 0.000 0.873 243 A HN 0.609 nan 8.150 nan 0.000 0.492 244 Y N -1.143 119.195 120.300 0.063 0.000 2.641 244 Y HA 0.251 4.801 4.550 -0.000 0.000 0.248 244 Y C 1.507 177.522 175.900 0.191 0.000 1.170 244 Y CA -0.987 57.211 58.100 0.163 0.000 1.201 244 Y CB 0.261 38.833 38.460 0.187 0.000 1.232 244 Y HN 0.131 nan 8.280 nan 0.000 0.537 245 I N -0.375 120.311 120.570 0.193 0.000 2.151 245 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 245 I C 2.087 178.260 176.117 0.093 0.000 1.080 245 I CA 1.514 62.880 61.300 0.111 0.000 1.339 245 I CB -1.266 36.760 38.000 0.044 0.000 1.039 245 I HN 0.141 nan 8.210 nan 0.000 0.409 246 S N -0.259 115.501 115.700 0.100 0.000 2.356 246 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 246 S C 1.692 176.357 174.600 0.108 0.000 1.032 246 S CA 1.412 59.657 58.200 0.075 0.000 1.005 246 S CB -0.572 62.671 63.200 0.071 0.000 0.867 246 S HN 0.613 nan 8.310 nan 0.000 0.449 247 W N 2.398 123.717 121.300 0.031 0.000 2.355 247 W HA -0.074 4.586 4.660 -0.000 0.000 0.309 247 W C 1.718 178.231 176.519 -0.009 0.000 1.206 247 W CA 1.021 58.389 57.345 0.039 0.000 1.284 247 W CB -0.535 29.031 29.460 0.177 0.000 1.145 247 W HN 0.187 nan 8.180 nan 0.000 0.502 248 I N 0.994 121.565 120.570 0.001 0.000 2.163 248 I HA -0.403 3.767 4.170 -0.000 0.000 0.243 248 I C 2.202 178.084 176.117 -0.392 0.000 1.085 248 I CA 1.706 62.832 61.300 -0.290 0.000 1.347 248 I CB -0.817 37.152 38.000 -0.052 0.000 1.044 248 I HN 0.054 nan 8.210 nan 0.000 0.408 249 N N 0.998 119.560 118.700 -0.229 0.000 2.188 249 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 249 N C 1.532 176.883 175.510 -0.265 0.000 1.018 249 N CA 1.103 54.017 53.050 -0.228 0.000 0.858 249 N CB -0.574 37.837 38.487 -0.127 0.000 0.989 249 N HN 0.397 nan 8.380 nan 0.000 0.426 250 N N 0.768 119.317 118.700 -0.252 0.000 2.166 250 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 250 N C 1.850 177.158 175.510 -0.336 0.000 1.019 250 N CA 0.548 53.457 53.050 -0.236 0.000 0.856 250 N CB -0.249 38.136 38.487 -0.171 0.000 0.993 250 N HN 0.063 nan 8.380 nan 0.000 0.426 251 V N 1.688 121.274 119.914 -0.545 0.000 2.323 251 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 251 V C 2.193 177.931 176.094 -0.593 0.000 1.041 251 V CA 1.040 62.978 62.300 -0.604 0.000 1.025 251 V CB -0.269 31.003 31.823 -0.918 0.000 0.656 251 V HN 0.205 nan 8.190 nan 0.000 0.451 252 I N 0.463 120.575 120.570 -0.763 0.000 2.756 252 I HA -0.132 4.038 4.170 -0.000 0.000 0.262 252 I C 2.377 178.280 176.117 -0.355 0.000 1.225 252 I CA 1.060 61.862 61.300 -0.831 0.000 1.472 252 I CB -0.379 37.070 38.000 -0.919 0.000 1.094 252 I HN 0.285 nan 8.210 nan 0.000 0.454 253 A N 0.201 122.859 122.820 -0.271 0.000 2.030 253 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 253 A C 1.995 179.525 177.584 -0.089 0.000 1.164 253 A CA 1.209 53.159 52.037 -0.146 0.000 0.697 253 A CB -0.168 18.752 19.000 -0.132 0.000 0.827 253 A HN 0.441 nan 8.150 nan 0.000 0.457 254 S N -0.854 114.786 115.700 -0.101 0.000 2.754 254 S HA 0.352 4.821 4.470 -0.000 0.000 0.247 254 S C -0.040 174.561 174.600 0.002 0.000 1.031 254 S CA -0.747 57.425 58.200 -0.046 0.000 1.014 254 S CB -0.149 63.017 63.200 -0.057 0.000 0.918 254 S HN 0.381 nan 8.310 nan 0.000 0.519 255 N N 0.000 118.732 118.700 0.053 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.164 53.050 0.189 0.000 0.885 255 N CB 0.000 38.669 38.487 0.303 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667