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 1l0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.124 176.094 0.050 0.000 1.182 1 V CA 0.000 62.328 62.300 0.047 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 V N 3.210 123.158 119.914 0.057 0.000 2.509 2 V HA 0.689 5.037 4.120 0.379 0.000 0.284 2 V C 1.324 177.452 176.094 0.057 0.000 1.047 2 V CA 0.865 63.197 62.300 0.054 0.000 0.952 2 V CB 1.182 33.036 31.823 0.053 0.000 0.988 2 V HN 1.641 nan 8.190 nan 0.000 0.469 3 G N 3.564 112.395 108.800 0.053 0.000 2.249 3 G HA2 -0.144 4.044 3.960 0.379 0.000 0.273 3 G HA3 -0.144 4.044 3.960 0.379 0.000 0.273 3 G C 0.451 175.393 174.900 0.071 0.000 1.036 3 G CA 0.135 45.270 45.100 0.058 0.000 0.824 3 G HN 1.325 nan 8.290 nan 0.000 0.504 4 G N -1.124 107.714 108.800 0.063 0.000 2.535 4 G HA2 0.885 5.072 3.960 0.379 0.000 0.303 4 G HA3 0.885 5.072 3.960 0.379 0.000 0.303 4 G C 0.246 175.184 174.900 0.063 0.000 1.237 4 G CA 0.485 45.627 45.100 0.071 0.000 0.986 4 G HN 1.294 nan 8.290 nan 0.000 0.494 5 T N -2.517 112.079 114.554 0.069 0.000 2.930 5 T HA 0.547 5.124 4.350 0.379 0.000 0.290 5 T C -0.342 174.381 174.700 0.039 0.000 1.052 5 T CA -0.745 61.388 62.100 0.054 0.000 1.017 5 T CB 2.219 71.124 68.868 0.063 0.000 1.137 5 T HN 0.548 nan 8.240 nan 0.000 0.511 6 E N 0.773 120.997 120.200 0.039 0.000 2.324 6 E HA 0.443 5.020 4.350 0.379 0.000 0.271 6 E C 0.236 176.882 176.600 0.077 0.000 1.028 6 E CA -0.709 55.719 56.400 0.048 0.000 0.890 6 E CB 0.428 30.171 29.700 0.072 0.000 1.004 6 E HN 0.855 nan 8.360 nan 0.000 0.431 7 A N 4.604 127.486 122.820 0.103 0.000 2.462 7 A HA 0.005 4.553 4.320 0.379 0.000 0.243 7 A C 0.247 177.919 177.584 0.145 0.000 1.076 7 A CA -0.177 51.949 52.037 0.148 0.000 0.773 7 A CB 0.470 19.623 19.000 0.255 0.000 1.010 7 A HN 0.832 nan 8.150 nan 0.000 0.493 8 Q N 0.928 120.720 119.800 -0.013 0.000 2.361 8 Q HA 0.069 4.637 4.340 0.379 0.000 0.276 8 Q C 1.221 177.148 176.000 -0.122 0.000 1.022 8 Q CA 0.002 55.751 55.803 -0.090 0.000 0.898 8 Q CB 0.462 29.105 28.738 -0.157 0.000 1.246 8 Q HN 0.792 nan 8.270 nan 0.000 0.410 9 R N 1.908 122.259 120.500 -0.249 0.000 2.117 9 R HA -0.212 4.355 4.340 0.379 0.000 0.243 9 R C 0.656 176.968 176.300 0.021 0.000 1.143 9 R CA 2.112 58.046 56.100 -0.277 0.000 0.968 9 R CB 0.027 30.201 30.300 -0.211 0.000 0.863 9 R HN 0.758 nan 8.270 nan 0.000 0.444 10 N N -1.350 117.311 118.700 -0.066 0.000 2.238 10 N HA 0.051 5.019 4.740 0.379 0.000 0.222 10 N C 0.392 175.730 175.510 -0.287 0.000 1.133 10 N CA -0.050 52.911 53.050 -0.149 0.000 0.854 10 N CB 0.755 39.073 38.487 -0.282 0.000 1.041 10 N HN -0.087 nan 8.380 nan 0.000 0.510 11 S N -0.485 114.966 115.700 -0.416 0.000 2.414 11 S HA 0.061 4.758 4.470 0.379 0.000 0.227 11 S C -0.338 173.607 174.600 -1.090 0.000 1.022 11 S CA 0.504 58.167 58.200 -0.894 0.000 0.958 11 S CB -0.153 62.273 63.200 -1.291 0.000 0.797 11 S HN 0.604 nan 8.310 nan 0.000 0.493 12 W N 1.793 122.980 121.300 -0.188 0.000 1.950 12 W HA 0.384 5.275 4.660 0.385 0.000 0.289 12 W C -2.322 174.170 176.519 -0.046 0.000 0.883 12 W CA -1.579 55.640 57.345 -0.209 0.000 2.031 12 W CB 0.482 29.769 29.460 -0.288 0.000 2.266 12 W HN 0.045 nan 8.180 nan 0.000 0.400 13 P HA -0.123 nan 4.420 nan 0.000 0.237 13 P C 1.398 178.791 177.300 0.155 0.000 1.178 13 P CA 1.273 64.444 63.100 0.118 0.000 0.766 13 P CB 0.295 32.010 31.700 0.026 0.000 0.876 14 S N -1.882 113.934 115.700 0.192 0.000 2.575 14 S HA 0.015 4.713 4.470 0.379 0.000 0.215 14 S C 1.037 175.763 174.600 0.209 0.000 0.966 14 S CA -0.332 57.980 58.200 0.186 0.000 0.911 14 S CB -0.685 62.628 63.200 0.187 0.000 0.780 14 S HN 0.045 nan 8.310 nan 0.000 0.514 15 Q N 1.933 121.884 119.800 0.252 0.000 2.311 15 Q HA 0.474 5.041 4.340 0.379 0.000 0.272 15 Q C -0.368 175.808 176.000 0.294 0.000 1.012 15 Q CA -0.283 55.670 55.803 0.249 0.000 0.891 15 Q CB 0.337 29.199 28.738 0.207 0.000 1.201 15 Q HN 0.619 nan 8.270 nan 0.000 0.391 16 I N -0.031 120.715 120.570 0.292 0.000 2.910 16 I HA 0.667 5.065 4.170 0.379 0.000 0.310 16 I C -0.627 175.727 176.117 0.395 0.000 1.043 16 I CA -0.814 60.654 61.300 0.280 0.000 1.053 16 I CB 2.296 40.383 38.000 0.146 0.000 1.242 16 I HN 0.455 nan 8.210 nan 0.000 0.452 17 S N 3.333 119.156 115.700 0.205 0.000 2.442 17 S HA 0.677 5.375 4.470 0.379 0.000 0.297 17 S C -0.832 173.800 174.600 0.054 0.000 1.131 17 S CA -0.559 57.711 58.200 0.118 0.000 1.092 17 S CB 0.509 63.544 63.200 -0.275 0.000 0.998 17 S HN 0.716 nan 8.310 nan 0.000 0.478 18 L N 5.757 126.996 121.223 0.026 0.000 2.264 18 L HA 0.562 5.129 4.340 0.379 0.000 0.289 18 L C -0.513 176.392 176.870 0.058 0.000 1.044 18 L CA 0.392 55.246 54.840 0.023 0.000 0.807 18 L CB 1.119 43.161 42.059 -0.030 0.000 1.192 18 L HN 0.749 nan 8.230 nan 0.000 0.425 19 Q N 4.253 124.172 119.800 0.198 0.000 2.413 19 Q HA 0.462 5.030 4.340 0.379 0.000 0.276 19 Q C -1.709 174.593 176.000 0.504 0.000 1.099 19 Q CA -0.783 55.173 55.803 0.256 0.000 0.814 19 Q CB 2.657 31.500 28.738 0.175 0.000 1.379 19 Q HN 0.664 nan 8.270 nan 0.000 0.436 20 Y N -1.879 118.614 120.300 0.321 0.000 2.509 20 Y HA 0.637 5.404 4.550 0.362 0.000 0.341 20 Y C -0.565 175.331 175.900 -0.006 0.000 1.038 20 Y CA -1.406 56.752 58.100 0.096 0.000 1.089 20 Y CB 1.092 39.438 38.460 -0.189 0.000 1.241 20 Y HN 0.514 nan 8.280 nan 0.000 0.468 21 R N 1.666 122.011 120.500 -0.259 0.000 2.438 21 R HA 0.448 5.016 4.340 0.379 0.000 0.287 21 R C -0.859 175.223 176.300 -0.364 0.000 1.077 21 R CA 0.035 55.643 56.100 -0.820 0.000 1.034 21 R CB 0.613 30.355 30.300 -0.930 0.000 0.993 21 R HN 0.831 nan 8.270 nan 0.000 0.459 22 S N 3.135 118.581 115.700 -0.424 0.000 2.620 22 S HA 0.460 5.158 4.470 0.379 0.000 0.244 22 S C -0.034 174.432 174.600 -0.223 0.000 1.192 22 S CA 0.306 58.381 58.200 -0.208 0.000 1.148 22 S CB 0.530 63.634 63.200 -0.159 0.000 1.106 22 S HN 1.136 nan 8.310 nan 0.000 0.474 23 G N 3.517 112.204 108.800 -0.188 0.000 2.550 23 G HA2 -0.301 3.886 3.960 0.379 0.000 0.277 23 G HA3 -0.301 3.886 3.960 0.379 0.000 0.277 23 G C 0.917 175.684 174.900 -0.222 0.000 1.190 23 G CA 0.567 45.569 45.100 -0.162 0.000 0.971 23 G HN 1.837 nan 8.290 nan 0.000 0.559 24 S N 0.138 115.733 115.700 -0.175 0.000 2.671 24 S HA 0.501 5.198 4.470 0.379 0.000 0.220 24 S C 0.958 175.439 174.600 -0.199 0.000 0.951 24 S CA 1.143 59.241 58.200 -0.170 0.000 0.932 24 S CB -0.633 62.509 63.200 -0.096 0.000 0.777 24 S HN 2.116 nan 8.310 nan 0.000 0.508 25 S N -0.819 114.718 115.700 -0.271 0.000 2.751 25 S HA 0.817 5.514 4.470 0.379 0.000 0.310 25 S C -1.287 173.038 174.600 -0.458 0.000 1.128 25 S CA -1.085 56.979 58.200 -0.226 0.000 0.931 25 S CB 0.279 63.410 63.200 -0.115 0.000 1.177 25 S HN 0.507 nan 8.310 nan 0.000 0.530 26 W N -0.347 120.867 121.300 -0.144 0.000 2.819 26 W HA 0.740 5.626 4.660 0.377 0.000 0.337 26 W C -0.416 175.959 176.519 -0.240 0.000 1.077 26 W CA -0.605 56.630 57.345 -0.182 0.000 1.226 26 W CB 2.269 31.658 29.460 -0.120 0.000 1.419 26 W HN 0.981 nan 8.180 nan 0.000 0.502 27 A N 1.772 124.484 122.820 -0.181 0.000 2.356 27 A HA 0.464 5.012 4.320 0.379 0.000 0.310 27 A C -1.360 176.130 177.584 -0.156 0.000 1.075 27 A CA -0.830 51.047 52.037 -0.266 0.000 0.746 27 A CB 0.528 19.200 19.000 -0.547 0.000 1.221 27 A HN 0.774 nan 8.150 nan 0.000 0.443 28 H N 1.171 120.192 119.070 -0.081 0.000 2.928 28 H HA 0.306 5.018 4.556 0.259 0.000 0.338 28 H C 0.972 176.375 175.328 0.124 0.000 1.047 28 H CA 1.898 57.944 56.048 -0.003 0.000 1.435 28 H CB 1.029 30.749 29.762 -0.070 0.000 1.428 28 H HN 0.597 nan 8.280 nan 0.000 0.590 29 T N 2.832 117.200 114.554 -0.311 0.000 2.980 29 T HA 0.244 4.821 4.350 0.379 0.000 0.252 29 T C -0.382 174.189 174.700 -0.215 0.000 0.962 29 T CA 0.490 62.575 62.100 -0.025 0.000 0.932 29 T CB 0.159 69.252 68.868 0.375 0.000 1.188 29 T HN 0.601 nan 8.240 nan 0.000 0.500 30 c N 0.125 118.440 118.600 -0.476 0.000 3.318 30 c HA 0.806 5.603 4.570 0.379 0.000 0.322 30 c C 0.789 174.851 174.090 -0.047 0.000 1.398 30 c CA -0.922 55.306 56.329 -0.170 0.000 1.339 30 c CB 1.250 43.694 42.510 -0.110 0.000 1.668 30 c HN 0.567 nan 8.230 nan 0.000 0.462 31 G N -0.209 108.686 108.800 0.157 0.000 2.535 31 G HA2 0.771 4.959 3.960 0.379 0.000 0.303 31 G HA3 0.771 4.959 3.960 0.379 0.000 0.303 31 G C -0.261 174.702 174.900 0.104 0.000 1.237 31 G CA 0.243 45.490 45.100 0.245 0.000 0.986 31 G HN 1.417 nan 8.290 nan 0.000 0.494 32 G N -2.295 106.583 108.800 0.130 0.000 2.559 32 G HA2 0.529 4.716 3.960 0.379 0.000 0.291 32 G HA3 0.529 4.716 3.960 0.379 0.000 0.291 32 G C -1.390 173.570 174.900 0.100 0.000 1.424 32 G CA -0.397 44.748 45.100 0.075 0.000 0.786 32 G HN 0.678 nan 8.290 nan 0.000 0.485 33 T N 0.824 115.427 114.554 0.081 0.000 2.840 33 T HA 0.445 5.022 4.350 0.379 0.000 0.287 33 T C -0.476 174.286 174.700 0.104 0.000 0.991 33 T CA -0.341 61.817 62.100 0.096 0.000 0.964 33 T CB 1.556 70.466 68.868 0.069 0.000 0.954 33 T HN 0.563 nan 8.240 nan 0.000 0.438 34 L N 5.596 126.889 121.223 0.116 0.000 2.418 34 L HA 0.397 4.965 4.340 0.379 0.000 0.274 34 L C 0.820 177.756 176.870 0.111 0.000 1.135 34 L CA 0.362 55.269 54.840 0.111 0.000 0.870 34 L CB -0.036 42.084 42.059 0.103 0.000 1.154 34 L HN 0.789 nan 8.230 nan 0.000 0.462 35 I N 0.714 121.357 120.570 0.122 0.000 4.323 35 I HA 0.421 4.818 4.170 0.379 0.000 0.328 35 I C 0.419 176.598 176.117 0.104 0.000 1.310 35 I CA -0.232 61.126 61.300 0.098 0.000 1.186 35 I CB 0.044 38.086 38.000 0.070 0.000 1.130 35 I HN 0.381 nan 8.210 nan 0.000 0.411 36 R N 1.170 121.769 120.500 0.165 0.000 2.855 36 R HA 0.409 4.977 4.340 0.379 0.000 0.266 36 R C 0.114 176.501 176.300 0.144 0.000 1.034 36 R CA -0.628 55.575 56.100 0.171 0.000 0.944 36 R CB 0.915 31.391 30.300 0.293 0.000 1.219 36 R HN 0.082 nan 8.270 nan 0.000 0.474 37 Q N 0.815 120.677 119.800 0.103 0.000 2.291 37 Q HA -0.128 4.440 4.340 0.379 0.000 0.206 37 Q C 0.468 176.487 176.000 0.031 0.000 0.976 37 Q CA 1.488 57.327 55.803 0.060 0.000 0.875 37 Q CB 0.083 28.846 28.738 0.041 0.000 0.927 37 Q HN 0.428 nan 8.270 nan 0.000 0.450 38 N N -1.623 117.096 118.700 0.031 0.000 2.351 38 N HA 0.055 5.023 4.740 0.379 0.000 0.254 38 N C -1.435 173.914 175.510 -0.269 0.000 1.241 38 N CA -0.167 52.808 53.050 -0.125 0.000 0.883 38 N CB -0.037 38.325 38.487 -0.208 0.000 1.202 38 N HN 0.062 nan 8.380 nan 0.000 0.512 39 W N 0.108 121.402 121.300 -0.010 0.000 2.957 39 W HA 0.600 5.481 4.660 0.369 0.000 0.336 39 W C -0.968 175.546 176.519 -0.007 0.000 1.087 39 W CA -0.734 56.600 57.345 -0.018 0.000 1.235 39 W CB 1.960 31.401 29.460 -0.032 0.000 1.399 39 W HN -0.307 nan 8.180 nan 0.000 0.480 40 V N 4.646 124.709 119.914 0.248 0.000 2.555 40 V HA 0.457 4.805 4.120 0.379 0.000 0.302 40 V C -0.158 176.033 176.094 0.160 0.000 1.038 40 V CA -1.136 61.259 62.300 0.157 0.000 0.887 40 V CB 1.832 33.701 31.823 0.078 0.000 0.991 40 V HN 0.598 nan 8.190 nan 0.000 0.434 41 M N 4.205 123.873 119.600 0.114 0.000 2.180 41 M HA 0.597 5.304 4.480 0.379 0.000 0.350 41 M C -0.368 175.953 176.300 0.036 0.000 1.125 41 M CA 0.418 55.771 55.300 0.089 0.000 1.031 41 M CB 1.340 33.989 32.600 0.082 0.000 1.623 41 M HN 0.846 nan 8.290 nan 0.000 0.451 42 T N 2.740 117.291 114.554 -0.005 0.000 2.647 42 T HA 0.802 5.380 4.350 0.379 0.000 0.295 42 T C -1.520 173.085 174.700 -0.158 0.000 1.126 42 T CA -0.449 61.603 62.100 -0.080 0.000 1.040 42 T CB 1.428 70.228 68.868 -0.112 0.000 1.472 42 T HN 0.798 nan 8.240 nan 0.000 0.500 43 A N 0.564 123.225 122.820 -0.264 0.000 2.331 43 A HA 0.717 5.265 4.320 0.379 0.000 0.283 43 A C 1.498 178.772 177.584 -0.516 0.000 1.142 43 A CA 0.247 52.042 52.037 -0.404 0.000 0.812 43 A CB 0.283 18.971 19.000 -0.520 0.000 1.074 43 A HN 1.178 nan 8.150 nan 0.000 0.497 44 A N 1.359 123.773 122.820 -0.676 0.000 1.908 44 A HA -0.211 4.337 4.320 0.379 0.000 0.218 44 A C 1.859 179.017 177.584 -0.710 0.000 1.181 44 A CA 1.981 53.522 52.037 -0.827 0.000 0.627 44 A CB -1.150 16.945 19.000 -1.508 0.000 0.818 44 A HN 1.134 nan 8.150 nan 0.000 0.445 45 H N -1.574 117.047 119.070 -0.747 0.000 2.489 45 H HA -0.122 4.672 4.556 0.396 0.000 0.293 45 H C 1.874 177.173 175.328 -0.048 0.000 1.066 45 H CA 1.475 57.443 56.048 -0.134 0.000 1.305 45 H CB -0.738 29.068 29.762 0.072 0.000 1.386 45 H HN 0.432 nan 8.280 nan 0.000 0.551 46 c N 1.516 119.838 118.600 -0.463 0.000 2.432 46 c HA -0.028 4.770 4.570 0.379 0.000 0.280 46 c C 2.356 176.349 174.090 -0.161 0.000 1.353 46 c CA 0.888 57.046 56.329 -0.285 0.000 1.766 46 c CB -0.669 41.618 42.510 -0.372 0.000 1.924 46 c HN 0.683 nan 8.230 nan 0.000 0.509 47 V N -2.978 116.821 119.914 -0.192 0.000 3.043 47 V HA 0.291 4.638 4.120 0.379 0.000 0.357 47 V C 0.780 176.943 176.094 0.116 0.000 1.372 47 V CA 0.365 62.583 62.300 -0.135 0.000 1.214 47 V CB -0.564 31.058 31.823 -0.335 0.000 1.224 47 V HN 0.187 nan 8.190 nan 0.000 0.507 48 D N 1.814 122.312 120.400 0.164 0.000 2.117 48 D HA -0.014 4.854 4.640 0.379 0.000 0.198 48 D C 1.210 177.623 176.300 0.188 0.000 0.982 48 D CA 0.956 55.089 54.000 0.221 0.000 0.828 48 D CB 0.146 41.110 40.800 0.274 0.000 0.967 48 D HN 0.539 nan 8.370 nan 0.000 0.464 49 R N 1.518 122.129 120.500 0.186 0.000 2.543 49 R HA 0.149 4.717 4.340 0.379 0.000 0.277 49 R C 0.318 176.704 176.300 0.143 0.000 1.074 49 R CA 0.010 56.178 56.100 0.112 0.000 1.076 49 R CB 0.572 30.879 30.300 0.011 0.000 0.993 49 R HN 0.083 nan 8.270 nan 0.000 0.459 50 E N 4.287 124.525 120.200 0.062 0.000 2.122 50 E HA 0.086 4.664 4.350 0.379 0.000 0.288 50 E C -0.163 176.412 176.600 -0.042 0.000 1.260 50 E CA 0.007 56.449 56.400 0.070 0.000 1.344 50 E CB -0.073 29.662 29.700 0.059 0.000 1.337 50 E HN 0.333 nan 8.360 nan 0.000 0.484 51 L N 0.141 121.240 121.223 -0.207 0.000 2.416 51 L HA 0.326 4.893 4.340 0.379 0.000 0.263 51 L C 0.802 177.418 176.870 -0.423 0.000 1.065 51 L CA -0.889 53.693 54.840 -0.431 0.000 0.798 51 L CB 0.645 42.255 42.059 -0.749 0.000 1.267 51 L HN -0.024 nan 8.230 nan 0.000 0.467 52 T N 1.056 115.435 114.554 -0.291 0.000 2.761 52 T HA 0.413 4.991 4.350 0.379 0.000 0.296 52 T C -0.635 174.030 174.700 -0.059 0.000 0.934 52 T CA 0.135 62.178 62.100 -0.095 0.000 1.091 52 T CB -0.234 68.623 68.868 -0.018 0.000 0.896 52 T HN 0.096 nan 8.240 nan 0.000 0.515 53 F N 2.919 123.027 119.950 0.262 0.000 2.522 53 F HA 0.630 5.383 4.527 0.378 0.000 0.324 53 F C 0.689 176.614 175.800 0.209 0.000 1.077 53 F CA -1.216 56.950 58.000 0.277 0.000 0.944 53 F CB 1.624 40.715 39.000 0.151 0.000 1.175 53 F HN 0.434 nan 8.300 nan 0.000 0.468 54 R N 0.714 121.395 120.500 0.301 0.000 2.795 54 R HA 0.900 5.467 4.340 0.379 0.000 0.275 54 R C -2.312 173.978 176.300 -0.016 0.000 0.981 54 R CA -0.901 55.177 56.100 -0.038 0.000 0.917 54 R CB 1.792 31.753 30.300 -0.563 0.000 1.202 54 R HN 0.445 nan 8.270 nan 0.000 0.469 55 V N 2.265 122.147 119.914 -0.054 0.000 2.513 55 V HA 0.400 4.747 4.120 0.379 0.000 0.299 55 V C -0.581 175.458 176.094 -0.092 0.000 1.035 55 V CA -0.716 61.559 62.300 -0.042 0.000 0.889 55 V CB 1.974 33.784 31.823 -0.022 0.000 0.988 55 V HN 0.585 nan 8.190 nan 0.000 0.440 56 V N 5.833 125.686 119.914 -0.102 0.000 2.357 56 V HA 0.505 4.853 4.120 0.379 0.000 0.284 56 V C -0.024 175.999 176.094 -0.118 0.000 1.018 56 V CA -0.637 61.542 62.300 -0.202 0.000 0.841 56 V CB 1.537 33.201 31.823 -0.266 0.000 0.991 56 V HN 0.717 nan 8.190 nan 0.000 0.437 57 V N 1.727 121.564 119.914 -0.128 0.000 2.834 57 V HA 0.977 5.325 4.120 0.379 0.000 0.313 57 V C 1.065 177.130 176.094 -0.049 0.000 1.060 57 V CA 0.152 62.436 62.300 -0.027 0.000 0.989 57 V CB 1.041 32.864 31.823 -0.001 0.000 1.041 57 V HN 1.539 nan 8.190 nan 0.000 0.459 58 G N 1.192 110.029 108.800 0.061 0.000 2.179 58 G HA2 -0.255 3.933 3.960 0.379 0.000 0.257 58 G HA3 -0.255 3.933 3.960 0.379 0.000 0.257 58 G C -0.036 174.872 174.900 0.013 0.000 1.010 58 G CA 0.659 45.794 45.100 0.058 0.000 0.736 58 G HN 1.384 nan 8.290 nan 0.000 0.513 59 E N -0.953 119.303 120.200 0.093 0.000 2.249 59 E HA 0.663 5.241 4.350 0.379 0.000 0.280 59 E C 0.753 177.612 176.600 0.431 0.000 1.016 59 E CA -0.630 55.837 56.400 0.112 0.000 0.830 59 E CB 0.834 30.497 29.700 -0.062 0.000 1.081 59 E HN 0.407 nan 8.360 nan 0.000 0.395 60 H N 2.639 121.857 119.070 0.246 0.000 2.176 60 H HA 0.340 5.125 4.556 0.381 0.000 0.228 60 H C -0.568 175.010 175.328 0.415 0.000 0.879 60 H CA -0.001 56.256 56.048 0.349 0.000 1.027 60 H CB 0.541 30.392 29.762 0.148 0.000 1.356 60 H HN 0.385 nan 8.280 nan 0.000 0.425 61 N N 1.263 120.059 118.700 0.160 0.000 2.446 61 N HA 0.120 5.088 4.740 0.379 0.000 0.265 61 N C 0.452 175.941 175.510 -0.034 0.000 0.975 61 N CA -0.111 52.975 53.050 0.060 0.000 0.928 61 N CB 1.274 39.809 38.487 0.079 0.000 1.160 61 N HN 0.377 nan 8.380 nan 0.000 0.495 62 L N 2.946 124.084 121.223 -0.142 0.000 2.275 62 L HA -0.037 4.531 4.340 0.379 0.000 0.215 62 L C 0.776 177.592 176.870 -0.090 0.000 1.119 62 L CA 1.011 55.707 54.840 -0.239 0.000 0.790 62 L CB -0.073 41.780 42.059 -0.344 0.000 0.919 62 L HN 0.511 nan 8.230 nan 0.000 0.443 63 N N -1.589 117.087 118.700 -0.039 0.000 2.205 63 N HA 0.098 5.065 4.740 0.379 0.000 0.201 63 N C -0.280 175.235 175.510 0.007 0.000 1.128 63 N CA 0.006 53.050 53.050 -0.009 0.000 0.867 63 N CB 0.613 39.100 38.487 0.000 0.000 0.996 63 N HN 0.288 nan 8.380 nan 0.000 0.503 64 Q N -0.150 119.659 119.800 0.016 0.000 2.416 64 Q HA 0.263 4.831 4.340 0.379 0.000 0.281 64 Q C -1.471 174.549 176.000 0.034 0.000 1.067 64 Q CA -0.954 54.865 55.803 0.027 0.000 0.809 64 Q CB 1.630 30.389 28.738 0.035 0.000 1.418 64 Q HN -0.004 nan 8.270 nan 0.000 0.411 65 N N 1.514 120.233 118.700 0.033 0.000 2.416 65 N HA -0.013 4.954 4.740 0.379 0.000 0.265 65 N C -0.333 175.187 175.510 0.018 0.000 1.195 65 N CA 0.588 53.660 53.050 0.035 0.000 0.943 65 N CB 0.626 39.131 38.487 0.029 0.000 1.115 65 N HN 0.534 nan 8.380 nan 0.000 0.481 66 D N 2.718 123.121 120.400 0.005 0.000 2.323 66 D HA 0.065 4.933 4.640 0.379 0.000 0.209 66 D C 1.058 177.303 176.300 -0.092 0.000 0.973 66 D CA 0.856 54.836 54.000 -0.033 0.000 0.874 66 D CB 0.129 40.907 40.800 -0.037 0.000 0.930 66 D HN 0.811 nan 8.370 nan 0.000 0.521 67 G N 1.103 109.864 108.800 -0.065 0.000 2.162 67 G HA2 -0.312 3.875 3.960 0.379 0.000 0.260 67 G HA3 -0.312 3.875 3.960 0.379 0.000 0.260 67 G C 1.080 175.906 174.900 -0.123 0.000 0.976 67 G CA 1.222 46.278 45.100 -0.073 0.000 0.655 67 G HN 0.442 nan 8.290 nan 0.000 0.533 68 T N -2.522 111.921 114.554 -0.185 0.000 3.058 68 T HA 0.460 5.037 4.350 0.379 0.000 0.278 68 T C 0.412 175.009 174.700 -0.171 0.000 0.974 68 T CA 0.575 62.535 62.100 -0.234 0.000 0.893 68 T CB 0.817 69.339 68.868 -0.576 0.000 1.138 68 T HN 0.325 nan 8.240 nan 0.000 0.529 69 E N 2.155 122.237 120.200 -0.198 0.000 2.392 69 E HA 0.392 4.969 4.350 0.379 0.000 0.264 69 E C -0.341 176.034 176.600 -0.376 0.000 1.024 69 E CA 0.161 56.340 56.400 -0.367 0.000 0.903 69 E CB 0.486 29.813 29.700 -0.621 0.000 0.963 69 E HN 0.480 nan 8.360 nan 0.000 0.432 70 Q N 1.836 121.396 119.800 -0.400 0.000 2.331 70 Q HA 0.353 4.921 4.340 0.379 0.000 0.267 70 Q C -1.258 174.500 176.000 -0.404 0.000 1.006 70 Q CA -0.613 55.020 55.803 -0.283 0.000 0.818 70 Q CB 1.352 30.018 28.738 -0.119 0.000 1.276 70 Q HN 0.510 nan 8.270 nan 0.000 0.450 71 Y N 0.980 121.214 120.300 -0.109 0.000 2.335 71 Y HA 0.519 5.296 4.550 0.377 0.000 0.339 71 Y C -0.210 175.595 175.900 -0.158 0.000 0.987 71 Y CA -0.874 57.119 58.100 -0.177 0.000 1.140 71 Y CB 1.450 39.769 38.460 -0.235 0.000 1.173 71 Y HN 0.335 nan 8.280 nan 0.000 0.486 72 V N 3.403 123.290 119.914 -0.045 0.000 2.638 72 V HA 0.814 5.161 4.120 0.379 0.000 0.306 72 V C 0.062 176.118 176.094 -0.063 0.000 1.052 72 V CA -0.569 61.702 62.300 -0.048 0.000 0.885 72 V CB 1.640 33.433 31.823 -0.049 0.000 0.999 72 V HN 0.882 nan 8.190 nan 0.000 0.424 73 G N 4.382 113.158 108.800 -0.038 0.000 2.569 73 G HA2 0.460 4.647 3.960 0.379 0.000 0.249 73 G HA3 0.460 4.647 3.960 0.379 0.000 0.249 73 G C -0.486 174.417 174.900 0.005 0.000 1.216 73 G CA -0.339 44.761 45.100 -0.001 0.000 0.845 73 G HN 0.882 nan 8.290 nan 0.000 0.568 74 V N 1.364 121.314 119.914 0.060 0.000 2.432 74 V HA 0.135 4.483 4.120 0.379 0.000 0.271 74 V C 1.172 177.283 176.094 0.027 0.000 1.046 74 V CA -0.009 62.314 62.300 0.039 0.000 0.945 74 V CB 1.200 33.086 31.823 0.105 0.000 0.992 74 V HN 1.011 nan 8.190 nan 0.000 0.471 75 Q N 4.690 124.464 119.800 -0.044 0.000 2.324 75 Q HA 0.183 4.751 4.340 0.379 0.000 0.207 75 Q C 0.724 176.701 176.000 -0.038 0.000 0.928 75 Q CA 0.703 56.479 55.803 -0.045 0.000 0.890 75 Q CB 0.549 29.230 28.738 -0.096 0.000 1.001 75 Q HN 0.664 nan 8.270 nan 0.000 0.517 76 K N 0.416 120.773 120.400 -0.073 0.000 2.523 76 K HA 0.454 5.002 4.320 0.379 0.000 0.257 76 K C -1.736 174.864 176.600 0.000 0.000 0.932 76 K CA -0.540 55.727 56.287 -0.033 0.000 0.812 76 K CB 1.706 34.169 32.500 -0.062 0.000 1.326 76 K HN 0.103 nan 8.250 nan 0.000 0.433 77 I N 3.978 124.584 120.570 0.060 0.000 2.389 77 I HA 0.302 4.700 4.170 0.379 0.000 0.288 77 I C -0.837 175.358 176.117 0.131 0.000 0.999 77 I CA -1.181 60.170 61.300 0.084 0.000 1.129 77 I CB 1.987 40.028 38.000 0.070 0.000 1.288 77 I HN 0.219 nan 8.210 nan 0.000 0.444 78 V N 7.334 127.360 119.914 0.186 0.000 2.304 78 V HA 0.288 4.635 4.120 0.379 0.000 0.278 78 V C 0.181 176.450 176.094 0.293 0.000 1.018 78 V CA -0.645 61.784 62.300 0.216 0.000 0.814 78 V CB 1.523 33.459 31.823 0.188 0.000 1.021 78 V HN 0.402 nan 8.190 nan 0.000 0.440 79 V N 3.796 123.859 119.914 0.248 0.000 2.686 79 V HA 0.244 4.592 4.120 0.379 0.000 0.295 79 V C 0.689 176.964 176.094 0.301 0.000 1.057 79 V CA -0.656 61.780 62.300 0.227 0.000 1.012 79 V CB 1.198 33.121 31.823 0.166 0.000 1.006 79 V HN 0.805 nan 8.190 nan 0.000 0.477 80 H N 7.374 126.464 119.070 0.033 0.000 3.070 80 H HA 0.026 4.808 4.556 0.377 0.000 0.313 80 H C -1.546 173.824 175.328 0.071 0.000 0.997 80 H CA -1.145 54.790 56.048 -0.188 0.000 1.438 80 H CB 1.543 30.968 29.762 -0.561 0.000 1.455 80 H HN 0.393 nan 8.280 nan 0.000 0.575 81 P HA -0.156 nan 4.420 nan 0.000 0.225 81 P C 0.769 178.273 177.300 0.340 0.000 1.148 81 P CA 1.055 64.257 63.100 0.169 0.000 0.779 81 P CB 0.066 31.795 31.700 0.049 0.000 0.780 82 Y N -1.890 118.503 120.300 0.155 0.000 2.511 82 Y HA 0.094 4.870 4.550 0.377 0.000 0.279 82 Y C 1.250 177.054 175.900 -0.159 0.000 1.157 82 Y CA -1.465 56.464 58.100 -0.284 0.000 1.300 82 Y CB -0.726 37.040 38.460 -1.158 0.000 1.052 82 Y HN 0.059 nan 8.280 nan 0.000 0.529 83 W N 2.770 124.113 121.300 0.071 0.000 2.223 83 W HA 0.076 4.976 4.660 0.399 0.000 0.334 83 W C -0.549 175.989 176.519 0.031 0.000 1.334 83 W CA 0.313 57.702 57.345 0.074 0.000 1.246 83 W CB 0.560 30.071 29.460 0.085 0.000 1.184 83 W HN 0.061 nan 8.180 nan 0.000 0.563 84 N N 3.803 121.930 118.700 -0.955 0.000 2.480 84 N HA 0.044 5.012 4.740 0.379 0.000 0.289 84 N C 0.502 175.164 175.510 -1.414 0.000 1.073 84 N CA -0.168 52.322 53.050 -0.935 0.000 0.885 84 N CB 1.680 39.880 38.487 -0.479 0.000 1.421 84 N HN 0.458 nan 8.380 nan 0.000 0.503 85 T N 0.896 114.793 114.554 -1.095 0.000 2.881 85 T HA -0.056 4.522 4.350 0.379 0.000 0.270 85 T C 0.192 174.659 174.700 -0.388 0.000 1.068 85 T CA 1.358 63.084 62.100 -0.624 0.000 1.131 85 T CB -0.065 68.774 68.868 -0.048 0.000 0.871 85 T HN 0.479 nan 8.240 nan 0.000 0.479 86 D N 0.949 121.134 120.400 -0.360 0.000 2.358 86 D HA 0.152 5.019 4.640 0.379 0.000 0.224 86 D C 0.028 176.178 176.300 -0.249 0.000 1.123 86 D CA 0.168 54.030 54.000 -0.231 0.000 0.833 86 D CB 0.325 41.028 40.800 -0.162 0.000 0.946 86 D HN 0.372 nan 8.370 nan 0.000 0.505 87 D N 0.678 120.865 120.400 -0.354 0.000 3.060 87 D HA -0.028 4.840 4.640 0.379 0.000 0.326 87 D C 1.055 177.184 176.300 -0.285 0.000 1.253 87 D CA -0.332 53.503 54.000 -0.275 0.000 0.737 87 D CB 0.320 40.979 40.800 -0.236 0.000 1.260 87 D HN -0.213 nan 8.370 nan 0.000 0.542 88 V N 1.317 121.077 119.914 -0.257 0.000 2.594 88 V HA -0.144 4.204 4.120 0.379 0.000 0.253 88 V C 2.096 178.130 176.094 -0.101 0.000 1.069 88 V CA 2.491 64.748 62.300 -0.072 0.000 1.082 88 V CB -0.275 31.500 31.823 -0.081 0.000 0.680 88 V HN 0.459 nan 8.190 nan 0.000 0.469 89 A N -0.391 122.289 122.820 -0.232 0.000 2.125 89 A HA 0.071 4.619 4.320 0.379 0.000 0.219 89 A C 2.275 179.844 177.584 -0.026 0.000 1.156 89 A CA 1.620 53.553 52.037 -0.173 0.000 0.671 89 A CB -0.644 18.260 19.000 -0.160 0.000 0.794 89 A HN 0.848 nan 8.150 nan 0.000 0.459 90 A N -1.525 121.294 122.820 -0.002 0.000 2.167 90 A HA 0.444 4.992 4.320 0.379 0.000 0.214 90 A C 1.635 179.266 177.584 0.079 0.000 1.151 90 A CA 1.441 53.516 52.037 0.063 0.000 0.735 90 A CB -0.872 18.182 19.000 0.089 0.000 0.802 90 A HN 2.026 nan 8.150 nan 0.000 0.467 91 G N -1.937 106.929 108.800 0.110 0.000 2.508 91 G HA2 -0.116 4.072 3.960 0.379 0.000 0.220 91 G HA3 -0.116 4.072 3.960 0.379 0.000 0.220 91 G C 0.204 175.226 174.900 0.202 0.000 1.287 91 G CA 0.016 45.140 45.100 0.041 0.000 0.916 91 G HN 1.110 nan 8.290 nan 0.000 0.574 92 Y N -1.153 119.192 120.300 0.074 0.000 4.409 92 Y HA -0.157 4.619 4.550 0.377 0.000 0.228 92 Y C 0.851 176.661 175.900 -0.151 0.000 1.108 92 Y CA 1.088 59.081 58.100 -0.178 0.000 1.955 92 Y CB -1.727 36.663 38.460 -0.116 0.000 1.615 92 Y HN 0.715 nan 8.280 nan 0.000 0.665 93 D N 1.663 122.012 120.400 -0.084 0.000 2.558 93 D HA 0.472 5.340 4.640 0.379 0.000 0.221 93 D C -0.134 175.890 176.300 -0.459 0.000 1.143 93 D CA 0.320 54.079 54.000 -0.401 0.000 1.010 93 D CB -0.325 40.377 40.800 -0.164 0.000 1.068 93 D HN 0.466 nan 8.370 nan 0.000 0.511 94 I N 0.752 121.008 120.570 -0.523 0.000 2.775 94 I HA 0.645 5.042 4.170 0.379 0.000 0.295 94 I C -1.903 174.055 176.117 -0.265 0.000 1.287 94 I CA -0.546 60.506 61.300 -0.413 0.000 1.029 94 I CB 1.757 39.415 38.000 -0.570 0.000 1.282 94 I HN 0.217 nan 8.210 nan 0.000 0.426 95 A N 7.116 129.905 122.820 -0.051 0.000 2.572 95 A HA 0.818 5.365 4.320 0.379 0.000 0.295 95 A C -2.063 175.662 177.584 0.235 0.000 1.072 95 A CA -0.586 51.543 52.037 0.153 0.000 0.691 95 A CB 1.772 20.762 19.000 -0.016 0.000 1.291 95 A HN 0.620 nan 8.150 nan 0.000 0.404 96 L N 1.150 122.553 121.223 0.301 0.000 2.334 96 L HA 0.624 5.192 4.340 0.379 0.000 0.276 96 L C -1.072 175.979 176.870 0.301 0.000 1.014 96 L CA -0.651 54.350 54.840 0.270 0.000 0.815 96 L CB 1.695 43.850 42.059 0.161 0.000 1.268 96 L HN 0.616 nan 8.230 nan 0.000 0.428 97 L N 2.973 124.357 121.223 0.269 0.000 2.349 97 L HA 0.552 5.120 4.340 0.379 0.000 0.278 97 L C -0.237 176.563 176.870 -0.118 0.000 0.996 97 L CA -0.527 54.355 54.840 0.071 0.000 0.825 97 L CB 1.857 43.910 42.059 -0.009 0.000 1.243 97 L HN 0.556 nan 8.230 nan 0.000 0.412 98 R N 3.528 123.733 120.500 -0.492 0.000 2.265 98 R HA 0.561 5.128 4.340 0.379 0.000 0.314 98 R C -0.730 175.284 176.300 -0.478 0.000 1.053 98 R CA -0.472 55.026 56.100 -1.004 0.000 0.931 98 R CB 0.730 30.284 30.300 -1.244 0.000 1.024 98 R HN 0.605 nan 8.270 nan 0.000 0.457 99 L N 3.665 124.646 121.223 -0.404 0.000 2.418 99 L HA 0.269 4.836 4.340 0.379 0.000 0.265 99 L C 1.467 178.226 176.870 -0.184 0.000 1.143 99 L CA -0.324 54.389 54.840 -0.213 0.000 0.809 99 L CB 1.212 43.181 42.059 -0.150 0.000 1.124 99 L HN 0.838 nan 8.230 nan 0.000 0.456 100 A N 1.473 124.229 122.820 -0.108 0.000 1.969 100 A HA -0.049 4.498 4.320 0.379 0.000 0.218 100 A C 0.767 178.307 177.584 -0.074 0.000 1.169 100 A CA 1.162 53.150 52.037 -0.081 0.000 0.635 100 A CB -0.100 18.876 19.000 -0.041 0.000 0.810 100 A HN 0.756 nan 8.150 nan 0.000 0.445 101 Q N -1.171 118.587 119.800 -0.070 0.000 2.433 101 Q HA 0.575 5.142 4.340 0.379 0.000 0.279 101 Q C -0.878 175.086 176.000 -0.060 0.000 1.105 101 Q CA -0.318 55.453 55.803 -0.053 0.000 0.815 101 Q CB 1.987 30.706 28.738 -0.032 0.000 1.403 101 Q HN 0.165 nan 8.270 nan 0.000 0.435 102 S N 0.621 116.296 115.700 -0.043 0.000 2.474 102 S HA 0.393 5.091 4.470 0.379 0.000 0.276 102 S C 0.036 174.627 174.600 -0.015 0.000 1.227 102 S CA -0.756 57.428 58.200 -0.028 0.000 1.050 102 S CB 0.200 63.392 63.200 -0.013 0.000 0.939 102 S HN 0.459 nan 8.310 nan 0.000 0.490 103 V N 2.375 122.283 119.914 -0.010 0.000 3.185 103 V HA 0.484 4.832 4.120 0.379 0.000 0.305 103 V C 0.376 176.474 176.094 0.007 0.000 1.090 103 V CA -0.494 61.804 62.300 -0.005 0.000 1.107 103 V CB 0.434 32.255 31.823 -0.003 0.000 1.061 103 V HN 0.678 nan 8.190 nan 0.000 0.480 104 T N 4.599 119.158 114.554 0.008 0.000 2.799 104 T HA 0.585 5.163 4.350 0.379 0.000 0.286 104 T C -0.099 174.615 174.700 0.022 0.000 0.973 104 T CA -0.292 61.816 62.100 0.014 0.000 1.035 104 T CB 0.808 69.683 68.868 0.013 0.000 0.932 104 T HN 0.598 nan 8.240 nan 0.000 0.469 105 L N 4.252 125.488 121.223 0.020 0.000 2.357 105 L HA 0.592 5.160 4.340 0.379 0.000 0.273 105 L C 0.410 177.289 176.870 0.015 0.000 1.080 105 L CA -0.683 54.169 54.840 0.021 0.000 0.803 105 L CB 0.695 42.764 42.059 0.016 0.000 1.174 105 L HN 0.822 nan 8.230 nan 0.000 0.443 106 N N -1.557 117.148 118.700 0.009 0.000 3.449 106 N HA 0.069 5.037 4.740 0.379 0.000 0.312 106 N C 0.079 175.527 175.510 -0.103 0.000 1.557 106 N CA -0.221 52.817 53.050 -0.021 0.000 0.864 106 N CB 0.402 38.910 38.487 0.035 0.000 1.799 106 N HN 0.325 nan 8.380 nan 0.000 0.554 107 S N -2.072 113.470 115.700 -0.262 0.000 2.507 107 S HA -0.049 4.649 4.470 0.379 0.000 0.235 107 S C 0.364 174.661 174.600 -0.506 0.000 0.988 107 S CA 0.618 58.562 58.200 -0.426 0.000 0.944 107 S CB -0.810 62.047 63.200 -0.572 0.000 0.762 107 S HN 0.545 nan 8.310 nan 0.000 0.526 108 Y N 0.702 120.988 120.300 -0.024 0.000 2.449 108 Y HA 0.512 5.286 4.550 0.375 0.000 0.254 108 Y C 0.267 176.177 175.900 0.017 0.000 1.140 108 Y CA -0.594 57.501 58.100 -0.009 0.000 1.272 108 Y CB 0.609 39.065 38.460 -0.008 0.000 1.114 108 Y HN 0.120 nan 8.280 nan 0.000 0.525 109 V N 1.918 121.897 119.914 0.108 0.000 2.498 109 V HA 0.382 4.729 4.120 0.379 0.000 0.283 109 V C -0.748 175.377 176.094 0.052 0.000 1.015 109 V CA -0.783 61.570 62.300 0.089 0.000 0.867 109 V CB 1.264 33.135 31.823 0.079 0.000 1.025 109 V HN -0.005 nan 8.190 nan 0.000 0.441 110 Q N 3.013 122.849 119.800 0.060 0.000 2.495 110 Q HA 0.633 5.200 4.340 0.379 0.000 0.287 110 Q C -0.918 175.126 176.000 0.073 0.000 1.078 110 Q CA -0.848 54.984 55.803 0.049 0.000 0.793 110 Q CB 3.313 32.069 28.738 0.029 0.000 1.459 110 Q HN 0.559 nan 8.270 nan 0.000 0.422 111 L N 0.710 121.973 121.223 0.066 0.000 2.397 111 L HA 0.387 4.955 4.340 0.379 0.000 0.271 111 L C 0.966 177.892 176.870 0.093 0.000 1.148 111 L CA -0.374 54.513 54.840 0.078 0.000 0.825 111 L CB 0.328 42.425 42.059 0.064 0.000 1.117 111 L HN 0.656 nan 8.230 nan 0.000 0.456 112 G N 2.151 111.015 108.800 0.107 0.000 2.390 112 G HA2 0.416 4.603 3.960 0.379 0.000 0.270 112 G HA3 0.416 4.603 3.960 0.379 0.000 0.270 112 G C -0.343 174.616 174.900 0.098 0.000 1.211 112 G CA -0.397 44.779 45.100 0.128 0.000 0.842 112 G HN 0.326 nan 8.290 nan 0.000 0.519 113 V N 3.274 123.255 119.914 0.112 0.000 2.546 113 V HA 0.306 4.653 4.120 0.379 0.000 0.284 113 V C 0.548 176.670 176.094 0.047 0.000 1.050 113 V CA -0.330 62.016 62.300 0.076 0.000 0.981 113 V CB 1.078 32.953 31.823 0.087 0.000 0.990 113 V HN 0.497 nan 8.190 nan 0.000 0.474 114 L N 6.175 127.403 121.223 0.008 0.000 2.352 114 L HA 0.553 5.121 4.340 0.379 0.000 0.269 114 L C -2.167 174.649 176.870 -0.090 0.000 1.034 114 L CA -1.885 52.930 54.840 -0.042 0.000 0.806 114 L CB 1.539 43.586 42.059 -0.021 0.000 1.244 114 L HN 0.437 nan 8.230 nan 0.000 0.447 115 P HA 0.196 nan 4.420 nan 0.000 0.274 115 P C -0.935 176.308 177.300 -0.094 0.000 1.246 115 P CA -0.572 62.392 63.100 -0.226 0.000 0.795 115 P CB 0.433 31.855 31.700 -0.463 0.000 1.006 116 R N 0.634 121.104 120.500 -0.049 0.000 2.590 116 R HA 0.352 4.920 4.340 0.379 0.000 0.274 116 R C 0.351 176.637 176.300 -0.023 0.000 1.061 116 R CA -0.304 55.782 56.100 -0.023 0.000 1.081 116 R CB 0.048 30.344 30.300 -0.006 0.000 0.984 116 R HN 0.549 nan 8.270 nan 0.000 0.448 117 A N 1.667 124.477 122.820 -0.018 0.000 2.567 117 A HA 0.292 4.839 4.320 0.379 0.000 0.240 117 A C 1.410 178.982 177.584 -0.021 0.000 1.053 117 A CA 0.854 52.880 52.037 -0.019 0.000 0.755 117 A CB -0.382 18.609 19.000 -0.015 0.000 0.978 117 A HN 0.970 nan 8.150 nan 0.000 0.507 118 G N 2.094 110.876 108.800 -0.030 0.000 2.179 118 G HA2 -0.232 3.955 3.960 0.379 0.000 0.260 118 G HA3 -0.232 3.955 3.960 0.379 0.000 0.260 118 G C 0.512 175.403 174.900 -0.014 0.000 0.977 118 G CA 0.579 45.659 45.100 -0.033 0.000 0.641 118 G HN 1.263 nan 8.290 nan 0.000 0.533 119 T N 2.234 116.792 114.554 0.005 0.000 2.902 119 T HA 0.451 5.028 4.350 0.379 0.000 0.301 119 T C 0.476 175.210 174.700 0.056 0.000 1.012 119 T CA 0.463 62.586 62.100 0.038 0.000 1.151 119 T CB 0.853 69.764 68.868 0.072 0.000 0.946 119 T HN 0.267 nan 8.240 nan 0.000 0.542 120 I N 4.273 124.866 120.570 0.039 0.000 2.436 120 I HA 0.332 4.730 4.170 0.379 0.000 0.289 120 I C 0.169 176.293 176.117 0.012 0.000 1.010 120 I CA -0.780 60.536 61.300 0.028 0.000 1.098 120 I CB 1.532 39.533 38.000 0.002 0.000 1.266 120 I HN 0.490 nan 8.210 nan 0.000 0.434 121 L N 4.599 125.814 121.223 -0.015 0.000 2.397 121 L HA 0.399 4.966 4.340 0.379 0.000 0.271 121 L C 1.059 177.898 176.870 -0.051 0.000 1.148 121 L CA -0.345 54.455 54.840 -0.067 0.000 0.825 121 L CB 0.837 42.802 42.059 -0.157 0.000 1.117 121 L HN 0.715 nan 8.230 nan 0.000 0.456 122 A N 2.826 125.615 122.820 -0.051 0.000 2.520 122 A HA -0.008 4.539 4.320 0.379 0.000 0.235 122 A C 0.301 177.853 177.584 -0.054 0.000 1.065 122 A CA -0.244 51.767 52.037 -0.043 0.000 0.764 122 A CB -0.157 18.819 19.000 -0.040 0.000 1.002 122 A HN 0.818 nan 8.150 nan 0.000 0.502 123 N N 0.789 119.461 118.700 -0.045 0.000 2.294 123 N HA -0.097 4.870 4.740 0.379 0.000 0.248 123 N C 0.593 176.064 175.510 -0.065 0.000 1.242 123 N CA 1.646 54.663 53.050 -0.055 0.000 0.848 123 N CB -0.111 38.345 38.487 -0.051 0.000 1.084 123 N HN 0.771 nan 8.380 nan 0.000 0.457 124 N N 0.107 118.761 118.700 -0.076 0.000 2.776 124 N HA -0.213 4.755 4.740 0.379 0.000 0.250 124 N C -1.349 174.091 175.510 -0.116 0.000 1.112 124 N CA 0.999 53.995 53.050 -0.091 0.000 0.733 124 N CB -1.230 37.215 38.487 -0.069 0.000 1.097 124 N HN 0.442 nan 8.380 nan 0.000 0.558 125 S N 1.142 116.766 115.700 -0.125 0.000 2.549 125 S HA 0.321 5.019 4.470 0.379 0.000 0.279 125 S C -2.197 172.282 174.600 -0.201 0.000 1.321 125 S CA -0.680 57.434 58.200 -0.144 0.000 1.054 125 S CB 1.178 64.287 63.200 -0.151 0.000 0.899 125 S HN 0.190 nan 8.310 nan 0.000 0.497 126 P HA 0.384 nan 4.420 nan 0.000 0.280 126 P C -0.969 176.208 177.300 -0.205 0.000 1.244 126 P CA -0.324 62.568 63.100 -0.347 0.000 0.784 126 P CB 0.347 31.905 31.700 -0.237 0.000 0.913 127 c N 2.733 121.145 118.600 -0.315 0.000 3.090 127 c HA 0.544 5.342 4.570 0.379 0.000 0.305 127 c C -0.902 173.123 174.090 -0.109 0.000 1.292 127 c CA -0.439 55.838 56.329 -0.087 0.000 1.482 127 c CB 1.360 43.767 42.510 -0.171 0.000 1.897 127 c HN 0.511 nan 8.230 nan 0.000 0.469 128 Y N 0.939 121.306 120.300 0.112 0.000 2.376 128 Y HA 0.644 5.420 4.550 0.376 0.000 0.340 128 Y C 0.196 176.006 175.900 -0.150 0.000 0.965 128 Y CA -0.494 57.620 58.100 0.022 0.000 1.078 128 Y CB 1.257 39.667 38.460 -0.084 0.000 1.193 128 Y HN 0.642 nan 8.280 nan 0.000 0.452 129 I N 3.563 124.161 120.570 0.046 0.000 2.499 129 I HA 0.467 4.865 4.170 0.379 0.000 0.296 129 I C -0.336 175.722 176.117 -0.098 0.000 0.992 129 I CA -0.087 61.198 61.300 -0.025 0.000 1.297 129 I CB 0.887 38.960 38.000 0.121 0.000 1.410 129 I HN 0.786 nan 8.210 nan 0.000 0.507 130 T N 2.765 117.208 114.554 -0.184 0.000 2.907 130 T HA 0.928 5.505 4.350 0.379 0.000 0.292 130 T C -0.375 174.205 174.700 -0.201 0.000 1.043 130 T CA -0.546 61.390 62.100 -0.274 0.000 1.003 130 T CB 1.880 70.459 68.868 -0.483 0.000 1.084 130 T HN 1.049 nan 8.240 nan 0.000 0.483 131 G N -0.187 108.428 108.800 -0.308 0.000 2.316 131 G HA2 0.372 4.559 3.960 0.379 0.000 0.296 131 G HA3 0.372 4.559 3.960 0.379 0.000 0.296 131 G C -1.092 173.580 174.900 -0.380 0.000 1.399 131 G CA -0.859 44.087 45.100 -0.256 0.000 0.833 131 G HN 0.677 nan 8.290 nan 0.000 0.565 132 W N 1.010 122.271 121.300 -0.065 0.000 3.239 132 W HA 0.355 5.107 4.660 0.153 0.000 0.368 132 W C 1.234 177.690 176.519 -0.105 0.000 1.154 132 W CA -0.098 57.129 57.345 -0.197 0.000 1.860 132 W CB 0.735 29.867 29.460 -0.545 0.000 1.094 132 W HN 0.832 nan 8.180 nan 0.000 0.643 133 G N 1.222 110.137 108.800 0.192 0.000 2.712 133 G HA2 0.228 4.416 3.960 0.379 0.000 0.258 133 G HA3 0.228 4.416 3.960 0.379 0.000 0.258 133 G C 0.158 175.138 174.900 0.132 0.000 1.241 133 G CA -0.614 44.604 45.100 0.196 0.000 0.923 133 G HN -0.047 nan 8.290 nan 0.000 0.548 134 L N -0.248 121.053 121.223 0.130 0.000 2.514 134 L HA 0.055 4.623 4.340 0.379 0.000 0.280 134 L C 1.956 178.873 176.870 0.078 0.000 1.223 134 L CA 0.457 55.357 54.840 0.100 0.000 0.864 134 L CB 0.453 42.570 42.059 0.095 0.000 1.118 134 L HN 0.777 nan 8.230 nan 0.000 0.494 135 T N -0.885 113.709 114.554 0.065 0.000 3.086 135 T HA 0.202 4.779 4.350 0.379 0.000 0.250 135 T C 0.684 175.414 174.700 0.050 0.000 1.074 135 T CA -0.115 62.017 62.100 0.053 0.000 0.988 135 T CB 0.160 69.056 68.868 0.046 0.000 0.988 135 T HN 0.577 nan 8.240 nan 0.000 0.530 136 R N 0.447 120.979 120.500 0.052 0.000 2.707 136 R HA 0.434 5.001 4.340 0.379 0.000 0.272 136 R C -1.032 175.299 176.300 0.051 0.000 1.011 136 R CA -0.786 55.342 56.100 0.047 0.000 0.893 136 R CB 1.206 31.530 30.300 0.040 0.000 1.233 136 R HN 0.030 nan 8.270 nan 0.000 0.464 137 T N 3.165 117.746 114.554 0.046 0.000 2.891 137 T HA -0.053 4.525 4.350 0.379 0.000 0.296 137 T C 0.653 175.381 174.700 0.046 0.000 1.025 137 T CA 0.558 62.686 62.100 0.047 0.000 1.149 137 T CB -0.160 68.731 68.868 0.038 0.000 1.007 137 T HN 0.608 nan 8.240 nan 0.000 0.528 138 N N 0.814 119.545 118.700 0.052 0.000 2.714 138 N HA -0.152 4.815 4.740 0.379 0.000 0.250 138 N C 0.650 176.190 175.510 0.050 0.000 1.117 138 N CA 1.098 54.178 53.050 0.050 0.000 0.719 138 N CB -1.210 37.300 38.487 0.040 0.000 1.081 138 N HN 0.832 nan 8.380 nan 0.000 0.557 139 G N -0.195 108.638 108.800 0.055 0.000 2.882 139 G HA2 0.493 4.680 3.960 0.379 0.000 0.164 139 G HA3 0.493 4.680 3.960 0.379 0.000 0.164 139 G C 0.056 174.993 174.900 0.063 0.000 1.429 139 G CA 0.049 45.182 45.100 0.054 0.000 1.059 139 G HN 0.349 nan 8.290 nan 0.000 0.581 140 Q N -1.054 118.784 119.800 0.064 0.000 2.433 140 Q HA 0.628 5.196 4.340 0.379 0.000 0.279 140 Q C -0.816 175.232 176.000 0.081 0.000 1.105 140 Q CA -0.918 54.928 55.803 0.070 0.000 0.815 140 Q CB 1.910 30.682 28.738 0.057 0.000 1.403 140 Q HN 0.355 nan 8.270 nan 0.000 0.435 141 L N 1.533 122.813 121.223 0.095 0.000 2.506 141 L HA 0.234 4.802 4.340 0.379 0.000 0.281 141 L C 0.511 177.432 176.870 0.085 0.000 1.228 141 L CA -0.128 54.774 54.840 0.103 0.000 0.850 141 L CB 0.176 42.298 42.059 0.104 0.000 1.110 141 L HN 0.861 nan 8.230 nan 0.000 0.496 142 A N 2.665 125.544 122.820 0.098 0.000 2.425 142 A HA 0.134 4.682 4.320 0.379 0.000 0.242 142 A C 0.874 178.535 177.584 0.129 0.000 1.077 142 A CA -0.142 51.951 52.037 0.094 0.000 0.781 142 A CB 0.436 19.475 19.000 0.064 0.000 1.020 142 A HN 0.910 nan 8.150 nan 0.000 0.494 143 Q N -0.030 119.825 119.800 0.092 0.000 2.137 143 Q HA 0.001 4.568 4.340 0.379 0.000 0.198 143 Q C 0.599 176.684 176.000 0.143 0.000 0.960 143 Q CA 1.425 57.279 55.803 0.084 0.000 0.847 143 Q CB -0.145 28.619 28.738 0.045 0.000 0.915 143 Q HN 0.921 nan 8.270 nan 0.000 0.448 144 T N -1.455 113.147 114.554 0.079 0.000 2.888 144 T HA 0.464 5.042 4.350 0.379 0.000 0.284 144 T C -0.332 174.239 174.700 -0.215 0.000 1.017 144 T CA -1.018 61.031 62.100 -0.086 0.000 1.022 144 T CB 1.587 70.338 68.868 -0.194 0.000 1.013 144 T HN 0.011 nan 8.240 nan 0.000 0.465 145 L N 2.738 123.664 121.223 -0.495 0.000 2.540 145 L HA 0.218 4.785 4.340 0.379 0.000 0.276 145 L C 0.049 176.679 176.870 -0.400 0.000 1.212 145 L CA 0.807 55.130 54.840 -0.862 0.000 0.893 145 L CB -0.072 41.554 42.059 -0.721 0.000 1.138 145 L HN 0.644 nan 8.230 nan 0.000 0.491 146 Q N 4.613 124.184 119.800 -0.381 0.000 2.248 146 Q HA 0.443 5.011 4.340 0.379 0.000 0.263 146 Q C -1.044 174.869 176.000 -0.146 0.000 1.007 146 Q CA -0.573 55.130 55.803 -0.167 0.000 0.877 146 Q CB 2.006 30.684 28.738 -0.101 0.000 1.315 146 Q HN 0.756 nan 8.270 nan 0.000 0.454 147 Q N -0.712 119.065 119.800 -0.038 0.000 2.397 147 Q HA 0.883 5.451 4.340 0.379 0.000 0.275 147 Q C -1.660 174.427 176.000 0.144 0.000 1.090 147 Q CA -1.118 54.685 55.803 -0.001 0.000 0.809 147 Q CB 2.295 31.024 28.738 -0.015 0.000 1.362 147 Q HN 0.535 nan 8.270 nan 0.000 0.431 148 A N 1.788 124.745 122.820 0.228 0.000 2.486 148 A HA 0.502 5.050 4.320 0.379 0.000 0.300 148 A C -2.049 175.719 177.584 0.307 0.000 1.048 148 A CA -0.628 51.567 52.037 0.263 0.000 0.696 148 A CB 1.410 20.500 19.000 0.150 0.000 1.278 148 A HN 0.666 nan 8.150 nan 0.000 0.405 149 Y N 2.253 122.559 120.300 0.009 0.000 2.486 149 Y HA 0.521 5.297 4.550 0.376 0.000 0.348 149 Y C -0.548 175.260 175.900 -0.153 0.000 1.000 149 Y CA -0.608 57.300 58.100 -0.319 0.000 1.253 149 Y CB 0.408 38.684 38.460 -0.305 0.000 1.140 149 Y HN 0.460 nan 8.280 nan 0.000 0.526 150 L N 9.392 130.486 121.223 -0.215 0.000 2.377 150 L HA 0.412 4.980 4.340 0.379 0.000 0.270 150 L C -2.513 174.201 176.870 -0.259 0.000 0.991 150 L CA -2.049 52.698 54.840 -0.154 0.000 0.851 150 L CB 2.057 44.107 42.059 -0.015 0.000 1.218 150 L HN 0.435 nan 8.230 nan 0.000 0.420 151 P HA 0.146 nan 4.420 nan 0.000 0.277 151 P C -0.160 177.058 177.300 -0.138 0.000 1.240 151 P CA -0.245 62.701 63.100 -0.256 0.000 0.798 151 P CB 1.126 32.687 31.700 -0.231 0.000 0.979 152 T N -0.951 113.519 114.554 -0.140 0.000 2.900 152 T HA 0.275 4.852 4.350 0.379 0.000 0.307 152 T C 0.153 174.821 174.700 -0.053 0.000 1.065 152 T CA -0.418 61.630 62.100 -0.086 0.000 1.105 152 T CB 0.080 68.886 68.868 -0.104 0.000 0.979 152 T HN 0.172 nan 8.240 nan 0.000 0.544 153 V N 3.805 123.706 119.914 -0.021 0.000 2.376 153 V HA 0.322 4.669 4.120 0.379 0.000 0.287 153 V C 0.046 176.112 176.094 -0.047 0.000 1.015 153 V CA -1.106 61.168 62.300 -0.043 0.000 0.834 153 V CB 1.021 32.835 31.823 -0.015 0.000 1.001 153 V HN 1.144 nan 8.190 nan 0.000 0.428 154 D N 2.880 123.242 120.400 -0.064 0.000 2.363 154 D HA -0.050 4.818 4.640 0.379 0.000 0.240 154 D C 1.086 177.385 176.300 -0.002 0.000 1.236 154 D CA -0.238 53.753 54.000 -0.015 0.000 0.927 154 D CB 0.682 41.475 40.800 -0.011 0.000 1.150 154 D HN 0.442 nan 8.370 nan 0.000 0.458 155 Y N 0.757 121.029 120.300 -0.046 0.000 2.165 155 Y HA -0.203 4.574 4.550 0.378 0.000 0.286 155 Y C 2.451 178.328 175.900 -0.038 0.000 1.155 155 Y CA 2.690 60.772 58.100 -0.030 0.000 1.164 155 Y CB -0.684 37.764 38.460 -0.020 0.000 0.978 155 Y HN 0.487 nan 8.280 nan 0.000 0.513 156 A N 0.243 123.023 122.820 -0.067 0.000 1.908 156 A HA -0.180 4.367 4.320 0.379 0.000 0.218 156 A C 2.303 179.745 177.584 -0.237 0.000 1.181 156 A CA 2.147 54.093 52.037 -0.152 0.000 0.627 156 A CB -1.036 17.944 19.000 -0.033 0.000 0.818 156 A HN 0.592 nan 8.150 nan 0.000 0.445 157 I N -1.636 118.779 120.570 -0.257 0.000 2.339 157 I HA -0.183 4.215 4.170 0.379 0.000 0.245 157 I C 2.573 178.363 176.117 -0.544 0.000 1.096 157 I CA 0.790 61.842 61.300 -0.415 0.000 1.408 157 I CB -0.422 37.294 38.000 -0.473 0.000 1.092 157 I HN 0.474 nan 8.210 nan 0.000 0.423 158 c N 1.069 119.442 118.600 -0.377 0.000 2.422 158 c HA -0.105 4.693 4.570 0.379 0.000 0.279 158 c C 3.005 177.082 174.090 -0.021 0.000 1.305 158 c CA 1.573 57.812 56.329 -0.149 0.000 1.757 158 c CB -1.070 41.440 42.510 -0.000 0.000 1.962 158 c HN 0.625 nan 8.230 nan 0.000 0.499 159 S N 0.307 115.846 115.700 -0.268 0.000 2.605 159 S HA 0.116 4.814 4.470 0.379 0.000 0.217 159 S C 0.606 175.138 174.600 -0.114 0.000 0.958 159 S CA 0.433 58.489 58.200 -0.240 0.000 0.919 159 S CB -0.551 62.226 63.200 -0.705 0.000 0.780 159 S HN 0.759 nan 8.310 nan 0.000 0.507 160 S N 1.590 117.244 115.700 -0.075 0.000 2.600 160 S HA 0.319 5.017 4.470 0.379 0.000 0.265 160 S C 1.397 176.050 174.600 0.087 0.000 1.325 160 S CA -0.015 58.185 58.200 0.000 0.000 1.002 160 S CB 1.185 64.382 63.200 -0.006 0.000 0.921 160 S HN 0.478 nan 8.310 nan 0.000 0.554 161 S N 1.717 117.454 115.700 0.062 0.000 2.374 161 S HA -0.185 4.513 4.470 0.379 0.000 0.227 161 S C 1.867 176.491 174.600 0.040 0.000 1.037 161 S CA 1.747 59.975 58.200 0.047 0.000 1.024 161 S CB -1.546 61.669 63.200 0.025 0.000 0.861 161 S HN 1.050 nan 8.310 nan 0.000 0.456 162 S N -0.342 115.400 115.700 0.070 0.000 2.447 162 S HA 0.075 4.773 4.470 0.379 0.000 0.233 162 S C 1.050 175.546 174.600 -0.174 0.000 1.006 162 S CA 0.519 58.703 58.200 -0.026 0.000 0.957 162 S CB -0.567 62.646 63.200 0.021 0.000 0.773 162 S HN 0.681 nan 8.310 nan 0.000 0.507 163 Y N -0.756 119.494 120.300 -0.084 0.000 2.955 163 Y HA 0.390 5.167 4.550 0.378 0.000 0.238 163 Y C 1.359 177.154 175.900 -0.174 0.000 0.940 163 Y CA -0.600 57.431 58.100 -0.116 0.000 1.389 163 Y CB -0.443 38.021 38.460 0.005 0.000 1.100 163 Y HN 0.118 nan 8.280 nan 0.000 0.558 164 W N 0.560 121.976 121.300 0.194 0.000 3.278 164 W HA 0.338 5.226 4.660 0.381 0.000 0.308 164 W C 1.265 177.833 176.519 0.081 0.000 1.253 164 W CA 0.651 58.071 57.345 0.126 0.000 1.759 164 W CB -0.137 29.414 29.460 0.152 0.000 1.093 164 W HN 0.674 nan 8.180 nan 0.000 0.648 165 G N 1.438 110.380 108.800 0.238 0.000 2.627 165 G HA2 -0.488 3.699 3.960 0.379 0.000 0.312 165 G HA3 -0.488 3.699 3.960 0.379 0.000 0.312 165 G C 1.226 176.212 174.900 0.142 0.000 1.299 165 G CA 1.467 46.650 45.100 0.138 0.000 0.989 165 G HN 0.451 nan 8.290 nan 0.000 0.547 166 S N -1.142 114.631 115.700 0.123 0.000 2.555 166 S HA 0.076 4.773 4.470 0.379 0.000 0.230 166 S C 2.043 176.726 174.600 0.137 0.000 0.978 166 S CA 1.913 60.181 58.200 0.114 0.000 0.934 166 S CB -0.211 63.039 63.200 0.083 0.000 0.766 166 S HN 0.868 nan 8.310 nan 0.000 0.533 167 T N 2.427 117.095 114.554 0.190 0.000 2.821 167 T HA 0.035 4.612 4.350 0.379 0.000 0.267 167 T C 0.877 175.669 174.700 0.153 0.000 1.046 167 T CA 1.104 63.305 62.100 0.169 0.000 1.139 167 T CB -0.538 68.517 68.868 0.311 0.000 0.871 167 T HN 0.606 nan 8.240 nan 0.000 0.454 168 V N 0.460 120.487 119.914 0.189 0.000 2.546 168 V HA 0.551 4.899 4.120 0.379 0.000 0.284 168 V C -0.189 176.047 176.094 0.237 0.000 1.050 168 V CA -1.141 61.248 62.300 0.149 0.000 0.981 168 V CB 0.958 32.839 31.823 0.097 0.000 0.990 168 V HN -0.042 nan 8.190 nan 0.000 0.474 169 K N 3.178 123.701 120.400 0.205 0.000 2.238 169 K HA 0.403 4.950 4.320 0.379 0.000 0.239 169 K C 0.472 177.134 176.600 0.104 0.000 0.987 169 K CA -0.865 55.526 56.287 0.174 0.000 0.857 169 K CB 1.336 33.858 32.500 0.037 0.000 1.154 169 K HN 0.682 nan 8.250 nan 0.000 0.439 170 N N 0.315 118.912 118.700 -0.171 0.000 2.520 170 N HA -0.125 4.843 4.740 0.379 0.000 0.185 170 N C 0.810 176.236 175.510 -0.140 0.000 1.068 170 N CA 0.892 53.768 53.050 -0.290 0.000 0.911 170 N CB 0.137 38.317 38.487 -0.512 0.000 0.961 170 N HN 0.531 nan 8.380 nan 0.000 0.446 171 S N -1.334 114.298 115.700 -0.113 0.000 2.650 171 S HA 0.192 4.889 4.470 0.379 0.000 0.219 171 S C 0.474 175.077 174.600 0.005 0.000 0.960 171 S CA -0.127 58.011 58.200 -0.104 0.000 0.925 171 S CB -0.133 62.955 63.200 -0.187 0.000 0.775 171 S HN 0.118 nan 8.310 nan 0.000 0.525 172 M N 1.135 120.747 119.600 0.020 0.000 2.664 172 M HA 0.546 5.253 4.480 0.379 0.000 0.314 172 M C -1.264 175.073 176.300 0.061 0.000 1.200 172 M CA -0.842 54.484 55.300 0.044 0.000 0.916 172 M CB 2.434 35.039 32.600 0.009 0.000 1.717 172 M HN -0.125 nan 8.290 nan 0.000 0.470 173 V N 0.579 120.547 119.914 0.090 0.000 2.513 173 V HA 0.417 4.765 4.120 0.379 0.000 0.299 173 V C -0.737 175.448 176.094 0.151 0.000 1.035 173 V CA -0.841 61.518 62.300 0.098 0.000 0.889 173 V CB 1.585 33.445 31.823 0.061 0.000 0.988 173 V HN 0.937 nan 8.190 nan 0.000 0.440 174 c N 3.865 122.527 118.600 0.104 0.000 2.341 174 c HA 0.931 5.729 4.570 0.379 0.000 0.338 174 c C 0.531 174.714 174.090 0.155 0.000 1.257 174 c CA -0.431 55.976 56.329 0.130 0.000 1.883 174 c CB 0.394 42.971 42.510 0.112 0.000 2.334 174 c HN 1.068 nan 8.230 nan 0.000 0.524 175 A N 2.622 125.594 122.820 0.254 0.000 2.488 175 A HA 0.931 5.478 4.320 0.379 0.000 0.298 175 A C 0.039 177.725 177.584 0.172 0.000 1.044 175 A CA 0.484 52.612 52.037 0.152 0.000 0.693 175 A CB 0.992 20.015 19.000 0.038 0.000 1.272 175 A HN 2.335 nan 8.150 nan 0.000 0.402 176 G N 0.829 109.681 108.800 0.086 0.000 2.516 176 G HA2 0.468 4.655 3.960 0.379 0.000 0.220 176 G HA3 0.468 4.655 3.960 0.379 0.000 0.220 176 G C 1.286 176.251 174.900 0.108 0.000 1.165 176 G CA 1.215 46.367 45.100 0.086 0.000 1.013 176 G HN 2.831 nan 8.290 nan 0.000 0.590 177 G N -0.423 108.438 108.800 0.103 0.000 2.137 177 G HA2 0.016 4.203 3.960 0.379 0.000 0.237 177 G HA3 0.016 4.203 3.960 0.379 0.000 0.237 177 G C 0.745 175.664 174.900 0.033 0.000 1.002 177 G CA 1.404 46.551 45.100 0.078 0.000 0.702 177 G HN 2.222 nan 8.290 nan 0.000 0.515 178 D N -0.363 120.057 120.400 0.033 0.000 2.349 178 D HA 0.338 5.206 4.640 0.379 0.000 0.224 178 D C 1.912 178.214 176.300 0.004 0.000 1.029 178 D CA 0.909 54.920 54.000 0.018 0.000 0.879 178 D CB -0.552 40.263 40.800 0.024 0.000 0.906 178 D HN 1.590 nan 8.370 nan 0.000 0.528 179 G N -0.739 108.061 108.800 0.001 0.000 2.176 179 G HA2 -0.309 3.879 3.960 0.379 0.000 0.253 179 G HA3 -0.309 3.879 3.960 0.379 0.000 0.253 179 G C 0.905 175.811 174.900 0.009 0.000 0.979 179 G CA 0.422 45.517 45.100 -0.007 0.000 0.641 179 G HN 0.379 nan 8.290 nan 0.000 0.530 180 V N -0.165 119.763 119.914 0.022 0.000 2.996 180 V HA 0.371 4.719 4.120 0.379 0.000 0.235 180 V C 1.337 177.457 176.094 0.043 0.000 1.205 180 V CA 1.258 63.576 62.300 0.031 0.000 1.225 180 V CB 0.231 32.074 31.823 0.033 0.000 0.995 180 V HN 0.321 nan 8.190 nan 0.000 0.484 181 R N 0.783 121.314 120.500 0.051 0.000 2.514 181 R HA 0.705 5.273 4.340 0.379 0.000 0.301 181 R C -0.693 175.649 176.300 0.070 0.000 0.962 181 R CA 0.202 56.341 56.100 0.065 0.000 0.882 181 R CB 1.990 32.336 30.300 0.077 0.000 1.143 181 R HN 0.529 nan 8.270 nan 0.000 0.452 182 S N -0.080 115.666 115.700 0.077 0.000 2.615 182 S HA 0.510 5.208 4.470 0.379 0.000 0.268 182 S C -0.258 174.393 174.600 0.085 0.000 1.146 182 S CA -0.948 57.303 58.200 0.084 0.000 0.818 182 S CB 1.148 64.391 63.200 0.071 0.000 1.111 182 S HN 0.671 nan 8.310 nan 0.000 0.465 183 G N -0.643 108.205 108.800 0.080 0.000 2.634 183 G HA2 0.555 4.743 3.960 0.379 0.000 0.255 183 G HA3 0.555 4.743 3.960 0.379 0.000 0.255 183 G C -0.184 174.748 174.900 0.052 0.000 1.205 183 G CA -0.096 45.039 45.100 0.058 0.000 0.884 183 G HN 1.179 nan 8.290 nan 0.000 0.549 184 c N -1.520 117.121 118.600 0.067 0.000 3.336 184 c HA 0.546 5.344 4.570 0.379 0.000 0.339 184 c C -0.588 173.568 174.090 0.109 0.000 1.468 184 c CA -0.693 55.685 56.329 0.082 0.000 1.287 184 c CB 1.016 43.576 42.510 0.083 0.000 1.682 184 c HN 0.827 nan 8.230 nan 0.000 0.451 185 Q N 0.606 120.478 119.800 0.120 0.000 2.349 185 Q HA 0.425 4.992 4.340 0.379 0.000 0.287 185 Q C 1.039 177.154 176.000 0.190 0.000 1.044 185 Q CA 2.042 57.935 55.803 0.151 0.000 0.918 185 Q CB 0.293 29.115 28.738 0.139 0.000 1.242 185 Q HN 1.485 nan 8.270 nan 0.000 0.405 186 G N 2.061 110.996 108.800 0.225 0.000 2.241 186 G HA2 -0.258 3.929 3.960 0.379 0.000 0.244 186 G HA3 -0.258 3.929 3.960 0.379 0.000 0.244 186 G C 0.514 175.635 174.900 0.368 0.000 0.998 186 G CA 0.225 45.516 45.100 0.318 0.000 0.621 186 G HN 0.653 nan 8.290 nan 0.000 0.519 187 D N 1.074 121.617 120.400 0.239 0.000 2.323 187 D HA 0.165 5.033 4.640 0.379 0.000 0.209 187 D C 1.458 177.841 176.300 0.138 0.000 0.973 187 D CA 0.809 54.923 54.000 0.190 0.000 0.874 187 D CB 0.020 40.891 40.800 0.119 0.000 0.930 187 D HN 0.404 nan 8.370 nan 0.000 0.521 188 S N -0.522 115.253 115.700 0.125 0.000 2.558 188 S HA 0.282 4.979 4.470 0.379 0.000 0.291 188 S C 1.615 176.197 174.600 -0.032 0.000 1.306 188 S CA 0.744 58.982 58.200 0.064 0.000 1.056 188 S CB 1.012 64.285 63.200 0.121 0.000 0.836 188 S HN 0.468 nan 8.310 nan 0.000 0.504 189 G N 1.846 110.595 108.800 -0.085 0.000 2.299 189 G HA2 -0.201 3.986 3.960 0.379 0.000 0.237 189 G HA3 -0.201 3.986 3.960 0.379 0.000 0.237 189 G C 0.449 175.342 174.900 -0.011 0.000 1.027 189 G CA 0.057 45.096 45.100 -0.102 0.000 0.619 189 G HN 1.141 nan 8.290 nan 0.000 0.513 190 G N 1.090 109.916 108.800 0.043 0.000 2.588 190 G HA2 0.645 4.833 3.960 0.379 0.000 0.281 190 G HA3 0.645 4.833 3.960 0.379 0.000 0.281 190 G C -2.093 172.813 174.900 0.010 0.000 1.236 190 G CA -0.286 44.844 45.100 0.050 0.000 0.969 190 G HN 0.406 nan 8.290 nan 0.000 0.504 191 P HA 0.293 nan 4.420 nan 0.000 0.281 191 P C -1.067 175.988 177.300 -0.408 0.000 1.249 191 P CA -0.540 62.377 63.100 -0.305 0.000 0.810 191 P CB 1.959 33.304 31.700 -0.593 0.000 1.008 192 L N 3.958 124.910 121.223 -0.451 0.000 2.298 192 L HA 0.363 4.931 4.340 0.379 0.000 0.284 192 L C -0.228 176.398 176.870 -0.406 0.000 1.013 192 L CA -0.391 54.113 54.840 -0.560 0.000 0.824 192 L CB 0.143 41.604 42.059 -0.998 0.000 1.221 192 L HN 0.350 nan 8.230 nan 0.000 0.418 193 H N 4.470 123.452 119.070 -0.147 0.000 2.552 193 H HA 0.437 5.217 4.556 0.373 0.000 0.311 193 H C -0.830 174.663 175.328 0.276 0.000 1.071 193 H CA -0.561 55.523 56.048 0.059 0.000 1.307 193 H CB 1.134 30.806 29.762 -0.149 0.000 1.416 193 H HN 0.595 nan 8.280 nan 0.000 0.464 194 c N 3.739 122.628 118.600 0.483 0.000 2.626 194 c HA 0.227 5.024 4.570 0.379 0.000 0.310 194 c C 0.165 174.393 174.090 0.230 0.000 1.191 194 c CA -0.969 55.526 56.329 0.275 0.000 1.517 194 c CB 1.527 43.919 42.510 -0.196 0.000 2.102 194 c HN 0.585 nan 8.230 nan 0.000 0.479 195 L N 2.756 123.972 121.223 -0.012 0.000 2.416 195 L HA 0.539 5.106 4.340 0.379 0.000 0.272 195 L C -0.164 176.659 176.870 -0.077 0.000 1.161 195 L CA 0.585 55.289 54.840 -0.227 0.000 0.845 195 L CB 0.909 42.783 42.059 -0.309 0.000 1.119 195 L HN 0.561 nan 8.230 nan 0.000 0.464 196 V N 4.700 124.599 119.914 -0.024 0.000 2.612 196 V HA 0.343 4.690 4.120 0.379 0.000 0.301 196 V C -0.194 175.898 176.094 -0.002 0.000 1.059 196 V CA -1.108 61.201 62.300 0.014 0.000 0.886 196 V CB 1.701 33.586 31.823 0.103 0.000 1.007 196 V HN 0.809 nan 8.190 nan 0.000 0.426 197 N N 3.997 122.688 118.700 -0.014 0.000 2.707 197 N HA -0.232 4.736 4.740 0.379 0.000 0.253 197 N C 1.219 176.713 175.510 -0.027 0.000 0.998 197 N CA 1.591 54.632 53.050 -0.015 0.000 0.751 197 N CB -0.833 37.653 38.487 -0.001 0.000 0.920 197 N HN 1.610 nan 8.380 nan 0.000 0.539 198 G N -0.981 107.787 108.800 -0.054 0.000 2.179 198 G HA2 -0.349 3.839 3.960 0.379 0.000 0.260 198 G HA3 -0.349 3.839 3.960 0.379 0.000 0.260 198 G C -0.207 174.639 174.900 -0.090 0.000 0.977 198 G CA 0.738 45.795 45.100 -0.071 0.000 0.641 198 G HN 0.749 nan 8.290 nan 0.000 0.533 199 Q N -0.342 119.413 119.800 -0.074 0.000 2.356 199 Q HA 0.608 5.176 4.340 0.379 0.000 0.270 199 Q C -0.809 175.185 176.000 -0.010 0.000 1.058 199 Q CA -1.049 54.742 55.803 -0.021 0.000 0.802 199 Q CB 1.270 30.030 28.738 0.037 0.000 1.303 199 Q HN 0.222 nan 8.270 nan 0.000 0.444 200 Y N 1.015 121.409 120.300 0.156 0.000 2.411 200 Y HA 0.433 5.216 4.550 0.387 0.000 0.333 200 Y C 0.436 176.474 175.900 0.231 0.000 1.186 200 Y CA 0.520 58.766 58.100 0.242 0.000 1.381 200 Y CB 1.296 39.964 38.460 0.347 0.000 1.273 200 Y HN 0.678 nan 8.280 nan 0.000 0.546 201 A N 1.835 124.922 122.820 0.444 0.000 2.469 201 A HA 0.716 5.264 4.320 0.379 0.000 0.299 201 A C -1.425 176.344 177.584 0.308 0.000 1.098 201 A CA -0.840 51.368 52.037 0.285 0.000 0.737 201 A CB 1.045 20.105 19.000 0.099 0.000 1.312 201 A HN 0.459 nan 8.150 nan 0.000 0.414 202 V N 3.261 123.249 119.914 0.123 0.000 2.338 202 V HA 0.143 4.490 4.120 0.379 0.000 0.255 202 V C 0.856 176.916 176.094 -0.055 0.000 1.082 202 V CA 0.037 62.353 62.300 0.027 0.000 0.951 202 V CB -0.562 31.256 31.823 -0.010 0.000 1.102 202 V HN 0.987 nan 8.190 nan 0.000 0.489 203 H N 3.110 122.146 119.070 -0.057 0.000 2.544 203 H HA 0.221 5.003 4.556 0.377 0.000 0.269 203 H C 1.124 176.405 175.328 -0.078 0.000 0.970 203 H CA 0.775 56.790 56.048 -0.055 0.000 1.219 203 H CB 1.197 30.915 29.762 -0.072 0.000 1.421 203 H HN 0.676 nan 8.280 nan 0.000 0.555 204 G N 0.386 109.158 108.800 -0.046 0.000 2.612 204 G HA2 0.442 4.630 3.960 0.379 0.000 0.298 204 G HA3 0.442 4.630 3.960 0.379 0.000 0.298 204 G C -1.330 173.599 174.900 0.049 0.000 1.336 204 G CA -0.363 44.720 45.100 -0.028 0.000 0.953 204 G HN -0.019 nan 8.290 nan 0.000 0.482 205 V N 1.410 121.413 119.914 0.147 0.000 2.357 205 V HA 0.332 4.679 4.120 0.379 0.000 0.284 205 V C 0.496 176.696 176.094 0.178 0.000 1.018 205 V CA -0.626 61.741 62.300 0.111 0.000 0.841 205 V CB 1.321 33.143 31.823 -0.002 0.000 0.991 205 V HN 0.811 nan 8.190 nan 0.000 0.437 206 T N 3.652 118.326 114.554 0.201 0.000 2.871 206 T HA 0.046 4.624 4.350 0.379 0.000 0.296 206 T C 1.044 175.693 174.700 -0.085 0.000 0.998 206 T CA 0.865 62.930 62.100 -0.058 0.000 1.162 206 T CB 0.935 69.793 68.868 -0.015 0.000 0.947 206 T HN 0.834 nan 8.240 nan 0.000 0.536 207 S N 2.512 118.094 115.700 -0.197 0.000 2.891 207 S HA 0.457 5.154 4.470 0.379 0.000 0.247 207 S C -0.130 174.559 174.600 0.149 0.000 1.063 207 S CA -0.361 57.882 58.200 0.071 0.000 0.857 207 S CB 0.206 63.450 63.200 0.074 0.000 0.800 207 S HN 0.688 nan 8.310 nan 0.000 0.540 208 F N 0.819 120.644 119.950 -0.209 0.000 2.713 208 F HA 0.770 5.522 4.527 0.376 0.000 0.311 208 F C -0.928 174.784 175.800 -0.146 0.000 1.141 208 F CA -1.171 56.726 58.000 -0.172 0.000 0.939 208 F CB 1.256 40.141 39.000 -0.191 0.000 1.325 208 F HN 0.070 nan 8.300 nan 0.000 0.453 209 V N -1.472 118.589 119.914 0.245 0.000 3.164 209 V HA 0.769 5.117 4.120 0.379 0.000 0.313 209 V C -0.098 176.336 176.094 0.567 0.000 1.188 209 V CA -0.758 61.741 62.300 0.331 0.000 1.058 209 V CB 0.982 32.912 31.823 0.178 0.000 1.110 209 V HN 1.176 nan 8.190 nan 0.000 0.453 210 S N -0.265 115.737 115.700 0.503 0.000 2.562 210 S HA 0.240 4.938 4.470 0.379 0.000 0.281 210 S C 1.165 175.874 174.600 0.181 0.000 1.333 210 S CA 0.003 58.390 58.200 0.310 0.000 1.052 210 S CB 0.391 63.586 63.200 -0.008 0.000 0.884 210 S HN 0.765 nan 8.310 nan 0.000 0.506 211 R N 2.894 123.476 120.500 0.137 0.000 2.152 211 R HA -0.055 4.513 4.340 0.379 0.000 0.232 211 R C 1.937 178.261 176.300 0.040 0.000 1.117 211 R CA 1.233 57.378 56.100 0.076 0.000 0.981 211 R CB -0.460 29.871 30.300 0.052 0.000 0.870 211 R HN 0.643 nan 8.270 nan 0.000 0.451 212 L N -0.372 120.859 121.223 0.013 0.000 2.079 212 L HA -0.107 4.461 4.340 0.379 0.000 0.210 212 L C 1.206 178.077 176.870 0.002 0.000 1.081 212 L CA 1.285 56.118 54.840 -0.012 0.000 0.752 212 L CB -0.214 41.811 42.059 -0.056 0.000 0.896 212 L HN 0.357 nan 8.230 nan 0.000 0.433 213 G N -3.986 104.828 108.800 0.023 0.000 2.347 213 G HA2 0.092 4.280 3.960 0.379 0.000 0.303 213 G HA3 0.092 4.280 3.960 0.379 0.000 0.303 213 G C -0.240 174.692 174.900 0.053 0.000 1.481 213 G CA -0.381 44.739 45.100 0.032 0.000 0.914 213 G HN -0.170 nan 8.290 nan 0.000 0.638 214 c N 0.179 118.814 118.600 0.058 0.000 2.496 214 c HA 0.080 4.878 4.570 0.379 0.000 0.281 214 c C 1.473 175.598 174.090 0.058 0.000 1.250 214 c CA 1.036 57.407 56.329 0.069 0.000 1.717 214 c CB -0.853 41.697 42.510 0.065 0.000 2.082 214 c HN 0.788 nan 8.230 nan 0.000 0.472 215 N N 1.290 120.015 118.700 0.041 0.000 2.602 215 N HA 0.306 5.274 4.740 0.379 0.000 0.238 215 N C -1.289 174.224 175.510 0.005 0.000 1.084 215 N CA 0.313 53.381 53.050 0.031 0.000 0.952 215 N CB 0.639 39.145 38.487 0.032 0.000 1.244 215 N HN 0.251 nan 8.380 nan 0.000 0.512 216 V N 1.664 121.570 119.914 -0.012 0.000 2.531 216 V HA 0.266 4.613 4.120 0.379 0.000 0.301 216 V C 0.253 176.294 176.094 -0.088 0.000 1.034 216 V CA -0.732 61.533 62.300 -0.058 0.000 0.865 216 V CB 1.850 33.621 31.823 -0.086 0.000 0.995 216 V HN 0.551 nan 8.190 nan 0.000 0.424 217 T N 5.494 119.988 114.554 -0.100 0.000 2.902 217 T HA 0.206 4.784 4.350 0.379 0.000 0.301 217 T C 0.888 175.445 174.700 -0.238 0.000 1.012 217 T CA 0.107 62.131 62.100 -0.126 0.000 1.151 217 T CB -0.043 68.761 68.868 -0.107 0.000 0.946 217 T HN 0.746 nan 8.240 nan 0.000 0.542 218 R N 0.530 120.848 120.500 -0.302 0.000 3.770 218 R HA -0.132 4.436 4.340 0.379 0.000 0.305 218 R C -0.466 175.529 176.300 -0.508 0.000 1.184 218 R CA 0.594 56.315 56.100 -0.632 0.000 0.823 218 R CB -0.901 28.779 30.300 -1.034 0.000 1.285 218 R HN 0.410 nan 8.270 nan 0.000 0.499 219 K N 0.339 120.566 120.400 -0.287 0.000 2.877 219 K HA 0.258 4.805 4.320 0.379 0.000 0.176 219 K C -2.422 174.280 176.600 0.171 0.000 1.075 219 K CA -1.708 54.393 56.287 -0.311 0.000 0.939 219 K CB 1.424 33.657 32.500 -0.445 0.000 1.237 219 K HN 0.042 nan 8.250 nan 0.000 0.607 220 P HA -0.006 nan 4.420 nan 0.000 0.270 220 P C -0.069 177.427 177.300 0.328 0.000 1.223 220 P CA 0.024 63.317 63.100 0.321 0.000 0.785 220 P CB 0.401 32.296 31.700 0.326 0.000 0.923 221 T N 0.789 115.428 114.554 0.140 0.000 2.940 221 T HA 0.203 4.781 4.350 0.379 0.000 0.309 221 T C 0.259 174.717 174.700 -0.402 0.000 1.056 221 T CA -0.020 61.999 62.100 -0.134 0.000 1.137 221 T CB 0.039 68.807 68.868 -0.167 0.000 0.976 221 T HN 0.100 nan 8.240 nan 0.000 0.547 222 V N 3.924 123.313 119.914 -0.875 0.000 2.459 222 V HA 0.599 4.947 4.120 0.379 0.000 0.295 222 V C -0.702 174.777 176.094 -1.024 0.000 1.029 222 V CA -0.832 60.870 62.300 -0.997 0.000 0.874 222 V CB 1.034 31.773 31.823 -1.807 0.000 0.985 222 V HN 0.715 nan 8.190 nan 0.000 0.438 223 F N 0.484 120.244 119.950 -0.316 0.000 2.546 223 F HA 0.512 5.258 4.527 0.365 0.000 0.320 223 F C 0.796 176.527 175.800 -0.115 0.000 1.076 223 F CA -0.823 57.073 58.000 -0.173 0.000 0.928 223 F CB 1.664 40.599 39.000 -0.110 0.000 1.189 223 F HN 0.331 nan 8.300 nan 0.000 0.465 224 T N 1.996 116.599 114.554 0.081 0.000 2.902 224 T HA 0.060 4.637 4.350 0.379 0.000 0.301 224 T C 0.297 175.077 174.700 0.133 0.000 1.012 224 T CA -0.187 61.952 62.100 0.065 0.000 1.151 224 T CB 0.081 68.914 68.868 -0.059 0.000 0.946 224 T HN 0.481 nan 8.240 nan 0.000 0.542 225 R N 3.648 124.248 120.500 0.167 0.000 2.291 225 R HA 0.198 4.766 4.340 0.379 0.000 0.333 225 R C 1.019 177.447 176.300 0.214 0.000 1.082 225 R CA -0.312 55.877 56.100 0.147 0.000 0.948 225 R CB -0.025 30.325 30.300 0.082 0.000 1.009 225 R HN 0.523 nan 8.270 nan 0.000 0.460 226 V N 3.067 123.070 119.914 0.149 0.000 2.453 226 V HA -0.275 4.072 4.120 0.379 0.000 0.252 226 V C 2.013 178.192 176.094 0.141 0.000 1.068 226 V CA 2.345 64.742 62.300 0.161 0.000 1.070 226 V CB -0.380 31.472 31.823 0.047 0.000 0.664 226 V HN 0.931 nan 8.190 nan 0.000 0.461 227 S N 0.281 116.010 115.700 0.049 0.000 2.607 227 S HA 0.162 4.860 4.470 0.379 0.000 0.224 227 S C 1.652 176.230 174.600 -0.037 0.000 0.969 227 S CA 0.695 58.895 58.200 0.000 0.000 0.927 227 S CB -0.052 63.136 63.200 -0.020 0.000 0.772 227 S HN 0.546 nan 8.310 nan 0.000 0.533 228 A N -0.067 122.695 122.820 -0.097 0.000 2.251 228 A HA 0.397 4.944 4.320 0.379 0.000 0.209 228 A C 0.786 178.036 177.584 -0.557 0.000 1.187 228 A CA 0.070 51.884 52.037 -0.372 0.000 0.823 228 A CB -0.350 18.296 19.000 -0.590 0.000 0.846 228 A HN 0.616 nan 8.150 nan 0.000 0.486 229 Y N -1.261 119.083 120.300 0.073 0.000 2.675 229 Y HA 0.264 5.046 4.550 0.386 0.000 0.248 229 Y C 1.449 177.474 175.900 0.209 0.000 1.161 229 Y CA -0.985 57.225 58.100 0.185 0.000 1.203 229 Y CB 0.336 38.915 38.460 0.198 0.000 1.262 229 Y HN 0.129 nan 8.280 nan 0.000 0.544 230 I N 0.020 120.698 120.570 0.180 0.000 2.226 230 I HA -0.273 4.125 4.170 0.379 0.000 0.245 230 I C 2.330 178.503 176.117 0.095 0.000 1.100 230 I CA 1.864 63.230 61.300 0.111 0.000 1.374 230 I CB -1.368 36.655 38.000 0.039 0.000 1.057 230 I HN 0.243 nan 8.210 nan 0.000 0.413 231 S N -0.173 115.587 115.700 0.100 0.000 2.382 231 S HA -0.250 4.448 4.470 0.379 0.000 0.228 231 S C 1.854 176.513 174.600 0.099 0.000 1.027 231 S CA 0.901 59.143 58.200 0.070 0.000 0.991 231 S CB -1.175 62.061 63.200 0.059 0.000 0.823 231 S HN 0.605 nan 8.310 nan 0.000 0.469 232 W N 2.466 123.792 121.300 0.043 0.000 2.335 232 W HA -0.020 4.861 4.660 0.370 0.000 0.311 232 W C 1.783 178.287 176.519 -0.025 0.000 1.213 232 W CA 1.186 58.557 57.345 0.042 0.000 1.274 232 W CB -0.508 29.077 29.460 0.209 0.000 1.148 232 W HN 0.223 nan 8.180 nan 0.000 0.498 233 I N 1.113 121.641 120.570 -0.069 0.000 2.127 233 I HA -0.411 3.987 4.170 0.379 0.000 0.241 233 I C 2.176 178.026 176.117 -0.445 0.000 1.075 233 I CA 1.770 62.841 61.300 -0.383 0.000 1.334 233 I CB -0.858 37.099 38.000 -0.072 0.000 1.040 233 I HN 0.042 nan 8.210 nan 0.000 0.405 234 N N 1.026 119.578 118.700 -0.248 0.000 2.149 234 N HA -0.165 4.802 4.740 0.379 0.000 0.188 234 N C 1.539 176.879 175.510 -0.283 0.000 1.019 234 N CA 1.191 54.097 53.050 -0.240 0.000 0.857 234 N CB -0.634 37.773 38.487 -0.132 0.000 0.997 234 N HN 0.376 nan 8.380 nan 0.000 0.426 235 N N 0.414 118.941 118.700 -0.288 0.000 2.188 235 N HA -0.055 4.913 4.740 0.379 0.000 0.184 235 N C 1.824 177.115 175.510 -0.364 0.000 1.018 235 N CA 0.466 53.356 53.050 -0.267 0.000 0.858 235 N CB -0.414 37.952 38.487 -0.203 0.000 0.989 235 N HN 0.047 nan 8.380 nan 0.000 0.426 236 V N 1.464 121.020 119.914 -0.596 0.000 2.358 236 V HA -0.106 4.242 4.120 0.379 0.000 0.246 236 V C 2.200 177.954 176.094 -0.568 0.000 1.047 236 V CA 1.044 62.979 62.300 -0.608 0.000 1.035 236 V CB -0.301 30.967 31.823 -0.926 0.000 0.658 236 V HN 0.211 nan 8.190 nan 0.000 0.452 237 I N 0.434 120.565 120.570 -0.731 0.000 2.315 237 I HA -0.194 4.204 4.170 0.379 0.000 0.248 237 I C 2.623 178.562 176.117 -0.295 0.000 1.117 237 I CA 1.344 62.194 61.300 -0.751 0.000 1.404 237 I CB -0.521 36.992 38.000 -0.812 0.000 1.071 237 I HN 0.278 nan 8.210 nan 0.000 0.419 238 A N 0.478 123.153 122.820 -0.240 0.000 1.972 238 A HA -0.172 4.375 4.320 0.379 0.000 0.219 238 A C 2.385 179.924 177.584 -0.075 0.000 1.169 238 A CA 2.129 54.092 52.037 -0.124 0.000 0.635 238 A CB -0.553 18.376 19.000 -0.119 0.000 0.810 238 A HN 0.486 nan 8.150 nan 0.000 0.446 239 S N -0.321 115.324 115.700 -0.091 0.000 2.501 239 S HA 0.086 4.784 4.470 0.379 0.000 0.220 239 S C 0.835 175.447 174.600 0.020 0.000 0.997 239 S CA -0.255 57.922 58.200 -0.037 0.000 0.919 239 S CB -0.060 63.111 63.200 -0.048 0.000 0.778 239 S HN 0.547 nan 8.310 nan 0.000 0.523 240 N N 0.000 118.740 118.700 0.067 0.000 1.763 240 N HA 0.000 4.968 4.740 0.379 0.000 0.220 240 N CA 0.000 53.167 53.050 0.196 0.000 0.885 240 N CB 0.000 38.730 38.487 0.405 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667