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 2e9a_1_A DATA FIRST_RESID 14 DATA SEQUENCE PAHGCRHVAI IMDGNGRWAK KQGKIRAFGH KAGAKSVRRA VSFAANNGIE DATA SEQUENCE ALTLYAFSSX XXXXXXXXVS ALMELFVWAL DSEVKSLHRH NVRLRIIGDT DATA SEQUENCE SRFNSRLQER IRKSEALTAG NTGLTLNIAA NYGGRWDIVQ GVRQLAEKVQ DATA SEQUENCE QGNLQPDQID EEMLNQHVCM HELAPVDLVI RTGGEHRISN FLLWQIAYAE DATA SEQUENCE LYFTDVLWPD FDEQDFEGAL NAFANRE 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.093 177.300 -0.345 0.000 1.155 14 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 14 P CB 0.000 31.440 31.700 -0.433 0.000 0.726 15 A N 0.543 123.208 122.820 -0.258 0.000 1.917 15 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 15 A C 1.833 179.368 177.584 -0.083 0.000 1.182 15 A CA 2.711 54.671 52.037 -0.129 0.000 0.633 15 A CB -1.661 17.309 19.000 -0.050 0.000 0.819 15 A HN 0.874 nan 8.150 nan 0.000 0.448 16 H N -2.276 116.843 119.070 0.083 0.000 2.567 16 H HA 0.340 4.896 4.556 -0.000 0.000 0.276 16 H C 1.348 176.832 175.328 0.260 0.000 1.016 16 H CA 0.607 56.748 56.048 0.155 0.000 1.186 16 H CB -1.017 28.839 29.762 0.156 0.000 1.351 16 H HN 0.682 nan 8.280 nan 0.000 0.605 17 G N -0.556 108.291 108.800 0.080 0.000 2.186 17 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.266 17 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.266 17 G C 0.257 175.392 174.900 0.392 0.000 0.982 17 G CA 0.361 45.603 45.100 0.237 0.000 0.670 17 G HN 0.710 nan 8.290 nan 0.000 0.533 18 C N 0.558 120.137 119.300 0.465 0.000 2.265 18 C HA 0.683 5.143 4.460 -0.000 0.000 0.332 18 C C 1.801 176.887 174.990 0.159 0.000 1.248 18 C CA -0.445 58.654 59.018 0.135 0.000 1.727 18 C CB 0.107 27.854 27.740 0.011 0.000 2.348 18 C HN 0.554 nan 8.230 nan 0.000 0.519 19 R N 1.261 121.799 120.500 0.063 0.000 2.195 19 R HA 0.159 4.499 4.340 -0.000 0.000 0.197 19 R C 0.417 176.792 176.300 0.125 0.000 0.990 19 R CA 0.355 56.511 56.100 0.094 0.000 1.048 19 R CB 0.197 30.544 30.300 0.078 0.000 0.997 19 R HN 0.817 nan 8.270 nan 0.000 0.502 20 H N 0.188 119.241 119.070 -0.028 0.000 2.840 20 H HA 0.386 4.942 4.556 -0.000 0.000 0.340 20 H C -1.633 173.674 175.328 -0.035 0.000 1.004 20 H CA -0.847 55.196 56.048 -0.009 0.000 1.288 20 H CB 1.580 31.339 29.762 -0.005 0.000 1.607 20 H HN -0.197 nan 8.280 nan 0.000 0.522 21 V N 3.832 123.917 119.914 0.285 0.000 2.495 21 V HA 0.643 4.763 4.120 -0.000 0.000 0.298 21 V C -0.237 175.966 176.094 0.181 0.000 1.031 21 V CA -0.534 61.854 62.300 0.147 0.000 0.871 21 V CB 1.339 33.298 31.823 0.226 0.000 0.988 21 V HN 0.869 nan 8.190 nan 0.000 0.432 22 A N 6.154 129.013 122.820 0.065 0.000 2.331 22 A HA 0.912 5.232 4.320 -0.000 0.000 0.320 22 A C -0.827 176.806 177.584 0.081 0.000 1.138 22 A CA -0.521 51.610 52.037 0.157 0.000 0.790 22 A CB 0.791 19.903 19.000 0.187 0.000 1.206 22 A HN 0.754 nan 8.150 nan 0.000 0.470 23 I N 2.767 123.325 120.570 -0.021 0.000 2.436 23 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 23 I C -0.782 175.113 176.117 -0.369 0.000 1.010 23 I CA -0.370 60.793 61.300 -0.229 0.000 1.098 23 I CB 1.952 39.713 38.000 -0.397 0.000 1.266 23 I HN 0.512 nan 8.210 nan 0.000 0.434 24 I N 6.603 126.984 120.570 -0.315 0.000 2.291 24 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 24 I C -0.080 175.829 176.117 -0.348 0.000 1.064 24 I CA -0.150 60.970 61.300 -0.299 0.000 1.269 24 I CB 0.650 38.567 38.000 -0.138 0.000 1.418 24 I HN 0.425 nan 8.210 nan 0.000 0.485 25 M N 6.032 125.318 119.600 -0.523 0.000 2.105 25 M HA 0.286 4.766 4.480 -0.000 0.000 0.350 25 M C -0.679 175.453 176.300 -0.280 0.000 1.308 25 M CA 0.202 55.047 55.300 -0.757 0.000 1.108 25 M CB 0.589 32.305 32.600 -1.474 0.000 1.622 25 M HN 0.395 nan 8.290 nan 0.000 0.468 26 D N 1.255 121.626 120.400 -0.048 0.000 2.661 26 D HA 0.634 5.274 4.640 -0.000 0.000 0.228 26 D C 0.354 176.771 176.300 0.195 0.000 1.210 26 D CA 0.586 54.655 54.000 0.114 0.000 0.826 26 D CB 1.907 42.767 40.800 0.099 0.000 1.542 26 D HN 0.686 nan 8.370 nan 0.000 0.447 27 G N 2.274 111.202 108.800 0.213 0.000 2.184 27 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.206 27 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.206 27 G C 1.002 176.061 174.900 0.265 0.000 0.995 27 G CA 0.304 45.541 45.100 0.229 0.000 0.651 27 G HN 0.467 nan 8.290 nan 0.000 0.511 28 N N 1.067 119.919 118.700 0.253 0.000 2.104 28 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 28 N C 2.341 178.037 175.510 0.311 0.000 1.024 28 N CA 1.957 55.160 53.050 0.256 0.000 0.853 28 N CB -0.665 37.979 38.487 0.262 0.000 1.008 28 N HN 0.583 nan 8.380 nan 0.000 0.424 29 G N 0.919 109.858 108.800 0.233 0.000 2.404 29 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 29 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 29 G C 1.749 176.767 174.900 0.197 0.000 1.174 29 G CA 0.377 45.585 45.100 0.180 0.000 0.780 29 G HN 0.260 nan 8.290 nan 0.000 0.537 30 R N -1.005 119.618 120.500 0.205 0.000 2.081 30 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 30 R C 2.225 178.657 176.300 0.221 0.000 1.131 30 R CA 1.454 57.659 56.100 0.176 0.000 0.960 30 R CB -0.422 29.979 30.300 0.168 0.000 0.856 30 R HN 0.523 nan 8.270 nan 0.000 0.436 31 W N 0.814 122.171 121.300 0.095 0.000 2.317 31 W HA -0.293 4.367 4.660 0.000 0.000 0.318 31 W C 2.112 178.697 176.519 0.110 0.000 1.227 31 W CA 2.472 59.879 57.345 0.102 0.000 1.269 31 W CB -0.516 29.015 29.460 0.118 0.000 1.155 31 W HN 0.183 nan 8.180 nan 0.000 0.484 32 A N 0.301 123.368 122.820 0.412 0.000 1.865 32 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 32 A C 2.009 179.595 177.584 0.003 0.000 1.191 32 A CA 2.302 54.478 52.037 0.231 0.000 0.623 32 A CB -1.235 17.960 19.000 0.325 0.000 0.826 32 A HN 0.379 nan 8.150 nan 0.000 0.444 33 K N 0.010 120.434 120.400 0.039 0.000 2.113 33 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 33 K C 1.941 178.506 176.600 -0.059 0.000 1.047 33 K CA 2.012 58.294 56.287 -0.008 0.000 0.928 33 K CB -0.177 32.336 32.500 0.023 0.000 0.716 33 K HN 0.504 nan 8.250 nan 0.000 0.446 34 K N -0.040 120.315 120.400 -0.075 0.000 2.147 34 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 34 K C 2.060 178.552 176.600 -0.181 0.000 1.049 34 K CA 1.147 57.366 56.287 -0.113 0.000 0.936 34 K CB 0.059 32.493 32.500 -0.110 0.000 0.722 34 K HN 0.269 nan 8.250 nan 0.000 0.446 35 Q N -0.452 119.185 119.800 -0.271 0.000 2.451 35 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 35 Q C 0.888 176.745 176.000 -0.239 0.000 0.947 35 Q CA 0.872 56.487 55.803 -0.314 0.000 0.937 35 Q CB 0.795 29.251 28.738 -0.471 0.000 1.025 35 Q HN 0.567 nan 8.270 nan 0.000 0.511 36 G N 1.707 110.401 108.800 -0.177 0.000 2.137 36 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.237 36 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.237 36 G C -0.026 174.776 174.900 -0.164 0.000 1.002 36 G CA 0.201 45.216 45.100 -0.143 0.000 0.702 36 G HN 0.167 nan 8.290 nan 0.000 0.515 37 K N 0.028 120.319 120.400 -0.182 0.000 2.185 37 K HA 0.703 5.023 4.320 -0.000 0.000 0.240 37 K C 1.174 177.748 176.600 -0.044 0.000 0.983 37 K CA -0.817 55.358 56.287 -0.187 0.000 0.873 37 K CB 1.852 34.116 32.500 -0.393 0.000 1.118 37 K HN 0.436 nan 8.250 nan 0.000 0.441 38 I N -1.264 119.299 120.570 -0.011 0.000 2.886 38 I HA 0.191 4.361 4.170 -0.000 0.000 0.299 38 I C 1.292 177.448 176.117 0.066 0.000 1.044 38 I CA -0.727 60.587 61.300 0.024 0.000 1.310 38 I CB 0.611 38.619 38.000 0.014 0.000 1.441 38 I HN 0.420 nan 8.210 nan 0.000 0.578 39 R N 3.021 123.514 120.500 -0.012 0.000 2.154 39 R HA -0.211 4.129 4.340 -0.000 0.000 0.248 39 R C 2.106 178.242 176.300 -0.273 0.000 1.155 39 R CA 1.735 57.747 56.100 -0.146 0.000 0.979 39 R CB -1.038 29.141 30.300 -0.203 0.000 0.869 39 R HN 0.924 nan 8.270 nan 0.000 0.452 40 A N 0.721 123.489 122.820 -0.087 0.000 1.940 40 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 40 A C 2.012 179.676 177.584 0.134 0.000 1.176 40 A CA 1.180 53.226 52.037 0.016 0.000 0.631 40 A CB -0.640 18.415 19.000 0.092 0.000 0.814 40 A HN 0.301 nan 8.150 nan 0.000 0.446 41 F N 0.961 120.941 119.950 0.051 0.000 2.186 41 F HA 0.001 4.528 4.527 0.000 0.000 0.299 41 F C 2.344 178.288 175.800 0.240 0.000 1.090 41 F CA 1.356 59.444 58.000 0.147 0.000 1.307 41 F CB -0.572 38.515 39.000 0.146 0.000 1.019 41 F HN 0.219 nan 8.300 nan 0.000 0.489 42 G N -1.619 107.381 108.800 0.334 0.000 2.422 42 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 42 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 42 G C 1.406 176.404 174.900 0.163 0.000 1.140 42 G CA 0.961 46.239 45.100 0.297 0.000 0.775 42 G HN 0.516 nan 8.290 nan 0.000 0.545 43 H N 0.021 119.148 119.070 0.096 0.000 2.395 43 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 43 H C 2.531 177.859 175.328 -0.001 0.000 1.070 43 H CA 1.143 57.228 56.048 0.062 0.000 1.356 43 H CB 0.211 30.021 29.762 0.079 0.000 1.401 43 H HN 0.351 nan 8.280 nan 0.000 0.524 44 K N 1.435 121.880 120.400 0.074 0.000 2.057 44 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 44 K C 2.319 178.839 176.600 -0.134 0.000 1.049 44 K CA 1.231 57.492 56.287 -0.043 0.000 0.931 44 K CB -0.154 32.274 32.500 -0.120 0.000 0.714 44 K HN 0.199 nan 8.250 nan 0.000 0.440 45 A N 1.105 123.774 122.820 -0.252 0.000 1.930 45 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 45 A C 2.445 179.834 177.584 -0.325 0.000 1.175 45 A CA 1.690 53.477 52.037 -0.417 0.000 0.627 45 A CB -1.148 17.318 19.000 -0.890 0.000 0.815 45 A HN 0.588 nan 8.150 nan 0.000 0.443 46 G N -0.510 108.207 108.800 -0.137 0.000 2.422 46 G HA2 0.026 3.986 3.960 -0.000 0.000 0.218 46 G HA3 0.026 3.986 3.960 -0.000 0.000 0.218 46 G C 1.713 176.716 174.900 0.172 0.000 1.146 46 G CA 1.347 46.507 45.100 0.100 0.000 0.769 46 G HN 0.761 nan 8.290 nan 0.000 0.547 47 A N 0.753 123.623 122.820 0.084 0.000 1.898 47 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 47 A C 2.198 179.800 177.584 0.029 0.000 1.181 47 A CA 2.059 54.138 52.037 0.070 0.000 0.620 47 A CB -0.407 18.607 19.000 0.024 0.000 0.819 47 A HN 0.407 nan 8.150 nan 0.000 0.442 48 K N -0.449 119.924 120.400 -0.044 0.000 2.097 48 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 48 K C 2.206 178.747 176.600 -0.098 0.000 1.049 48 K CA 1.599 57.841 56.287 -0.076 0.000 0.933 48 K CB -0.200 32.228 32.500 -0.120 0.000 0.717 48 K HN 0.390 nan 8.250 nan 0.000 0.442 49 S N -0.213 115.381 115.700 -0.177 0.000 2.406 49 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 49 S C 1.800 176.380 174.600 -0.032 0.000 1.020 49 S CA 0.808 58.802 58.200 -0.343 0.000 0.965 49 S CB -0.027 62.603 63.200 -0.949 0.000 0.798 49 S HN 0.218 nan 8.310 nan 0.000 0.488 50 V N 2.016 122.090 119.914 0.268 0.000 2.295 50 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 50 V C 2.594 178.810 176.094 0.203 0.000 1.049 50 V CA 1.949 64.489 62.300 0.400 0.000 1.024 50 V CB -0.626 31.372 31.823 0.291 0.000 0.648 50 V HN 0.425 nan 8.190 nan 0.000 0.447 51 R N -0.301 120.256 120.500 0.095 0.000 2.103 51 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 51 R C 2.559 178.892 176.300 0.054 0.000 1.142 51 R CA 1.893 58.016 56.100 0.038 0.000 0.960 51 R CB -0.481 29.813 30.300 -0.009 0.000 0.858 51 R HN 0.409 nan 8.270 nan 0.000 0.439 52 R N 0.768 121.299 120.500 0.052 0.000 2.092 52 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 52 R C 2.016 178.432 176.300 0.192 0.000 1.119 52 R CA 1.595 57.738 56.100 0.071 0.000 0.970 52 R CB -0.202 30.096 30.300 -0.002 0.000 0.864 52 R HN 0.251 nan 8.270 nan 0.000 0.440 53 A N 0.509 123.491 122.820 0.270 0.000 1.930 53 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 53 A C 2.289 180.170 177.584 0.494 0.000 1.175 53 A CA 1.310 53.657 52.037 0.517 0.000 0.627 53 A CB -0.383 18.983 19.000 0.611 0.000 0.815 53 A HN 0.211 nan 8.150 nan 0.000 0.443 54 V N 0.608 120.706 119.914 0.306 0.000 2.307 54 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 54 V C 2.840 179.015 176.094 0.135 0.000 1.045 54 V CA 2.375 64.798 62.300 0.206 0.000 1.024 54 V CB -0.850 31.041 31.823 0.114 0.000 0.651 54 V HN 0.650 nan 8.190 nan 0.000 0.449 55 S N 0.174 115.929 115.700 0.093 0.000 2.368 55 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 55 S C 1.834 176.459 174.600 0.043 0.000 1.030 55 S CA 1.680 59.902 58.200 0.037 0.000 0.999 55 S CB -0.674 62.536 63.200 0.017 0.000 0.844 55 S HN 0.546 nan 8.310 nan 0.000 0.459 56 F N 3.069 123.011 119.950 -0.013 0.000 2.095 56 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 56 F C 2.481 178.162 175.800 -0.198 0.000 1.104 56 F CA 1.153 59.089 58.000 -0.106 0.000 1.232 56 F CB -0.770 38.158 39.000 -0.121 0.000 0.987 56 F HN 0.204 nan 8.300 nan 0.000 0.475 57 A N 0.435 123.257 122.820 0.003 0.000 1.908 57 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 57 A C 2.415 179.915 177.584 -0.140 0.000 1.181 57 A CA 2.012 53.989 52.037 -0.099 0.000 0.627 57 A CB -1.634 17.462 19.000 0.160 0.000 0.818 57 A HN 0.557 nan 8.150 nan 0.000 0.445 58 A N 0.341 123.118 122.820 -0.071 0.000 1.858 58 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 58 A C 1.771 179.284 177.584 -0.119 0.000 1.190 58 A CA 1.743 53.744 52.037 -0.059 0.000 0.617 58 A CB -0.681 18.314 19.000 -0.009 0.000 0.827 58 A HN 0.530 nan 8.150 nan 0.000 0.443 59 N N 0.663 119.255 118.700 -0.180 0.000 2.573 59 N HA -0.060 4.680 4.740 -0.000 0.000 0.187 59 N C 0.300 175.632 175.510 -0.296 0.000 1.107 59 N CA 0.650 53.570 53.050 -0.215 0.000 0.918 59 N CB -0.291 38.060 38.487 -0.226 0.000 0.966 59 N HN 0.513 nan 8.380 nan 0.000 0.448 60 N N -0.403 118.076 118.700 -0.368 0.000 2.282 60 N HA 0.113 4.853 4.740 -0.000 0.000 0.240 60 N C 0.600 176.067 175.510 -0.072 0.000 1.182 60 N CA 0.220 53.081 53.050 -0.316 0.000 0.874 60 N CB 1.135 39.233 38.487 -0.648 0.000 1.126 60 N HN 0.150 nan 8.380 nan 0.000 0.516 61 G N 1.458 110.214 108.800 -0.073 0.000 2.166 61 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 61 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 61 G C 0.215 175.135 174.900 0.032 0.000 0.986 61 G CA 0.000 45.087 45.100 -0.022 0.000 0.683 61 G HN 0.368 nan 8.290 nan 0.000 0.527 62 I N 0.475 121.069 120.570 0.039 0.000 2.588 62 I HA 0.155 4.325 4.170 -0.000 0.000 0.283 62 I C 1.594 177.729 176.117 0.030 0.000 1.119 62 I CA -0.040 61.304 61.300 0.072 0.000 1.419 62 I CB 0.844 38.875 38.000 0.052 0.000 1.394 62 I HN 0.215 nan 8.210 nan 0.000 0.562 63 E N 4.184 124.399 120.200 0.026 0.000 2.122 63 E HA 0.134 4.484 4.350 -0.000 0.000 0.190 63 E C 0.164 176.729 176.600 -0.059 0.000 0.977 63 E CA 0.404 56.795 56.400 -0.016 0.000 0.820 63 E CB 0.293 29.980 29.700 -0.021 0.000 0.770 63 E HN 0.716 nan 8.360 nan 0.000 0.462 64 A N 0.868 123.637 122.820 -0.085 0.000 2.520 64 A HA 0.581 4.901 4.320 -0.000 0.000 0.298 64 A C -1.821 175.741 177.584 -0.037 0.000 1.051 64 A CA -0.647 51.268 52.037 -0.203 0.000 0.690 64 A CB 1.525 20.125 19.000 -0.667 0.000 1.281 64 A HN 0.073 nan 8.150 nan 0.000 0.402 65 L N 1.421 122.661 121.223 0.028 0.000 2.406 65 L HA 0.750 5.090 4.340 -0.000 0.000 0.272 65 L C -0.745 176.218 176.870 0.156 0.000 0.980 65 L CA 0.283 55.224 54.840 0.167 0.000 0.831 65 L CB 2.073 44.245 42.059 0.188 0.000 1.253 65 L HN 0.612 nan 8.230 nan 0.000 0.406 66 T N 6.352 121.050 114.554 0.241 0.000 2.770 66 T HA 0.624 4.974 4.350 -0.000 0.000 0.283 66 T C -0.421 174.380 174.700 0.168 0.000 0.988 66 T CA -0.296 61.947 62.100 0.237 0.000 0.957 66 T CB 0.844 69.930 68.868 0.363 0.000 0.930 66 T HN 0.432 nan 8.240 nan 0.000 0.443 67 L N 3.603 124.872 121.223 0.076 0.000 2.322 67 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 67 L C -1.097 175.697 176.870 -0.127 0.000 1.014 67 L CA -1.170 53.624 54.840 -0.075 0.000 0.815 67 L CB 1.452 43.467 42.059 -0.074 0.000 1.247 67 L HN 0.664 nan 8.230 nan 0.000 0.421 68 Y N 2.530 122.503 120.300 -0.545 0.000 2.326 68 Y HA 0.643 5.193 4.550 0.000 0.000 0.329 68 Y C -0.227 175.388 175.900 -0.474 0.000 0.973 68 Y CA -0.780 56.951 58.100 -0.615 0.000 1.162 68 Y CB 1.653 39.293 38.460 -1.367 0.000 1.147 68 Y HN 0.621 nan 8.280 nan 0.000 0.456 69 A N 6.902 129.313 122.820 -0.681 0.000 2.309 69 A HA 0.399 4.719 4.320 -0.000 0.000 0.290 69 A C -1.389 175.815 177.584 -0.634 0.000 1.206 69 A CA -0.343 51.345 52.037 -0.581 0.000 0.850 69 A CB -0.332 18.308 19.000 -0.599 0.000 1.118 69 A HN 0.724 nan 8.150 nan 0.000 0.523 70 F N 3.214 122.904 119.950 -0.433 0.000 2.404 70 F HA 0.529 5.056 4.527 0.000 0.000 0.345 70 F C 0.511 176.194 175.800 -0.195 0.000 1.110 70 F CA -0.058 57.788 58.000 -0.257 0.000 1.130 70 F CB 1.421 40.404 39.000 -0.029 0.000 1.129 70 F HN 0.410 nan 8.300 nan 0.000 0.500 71 S N 4.270 119.417 115.700 -0.921 0.000 2.437 71 S HA 0.483 4.953 4.470 -0.000 0.000 0.305 71 S C -0.337 173.863 174.600 -0.666 0.000 1.109 71 S CA -0.727 57.104 58.200 -0.615 0.000 1.099 71 S CB 0.349 63.287 63.200 -0.437 0.000 1.004 71 S HN 0.843 nan 8.310 nan 0.000 0.475 83 S N 1.298 116.945 115.700 -0.088 0.000 2.387 83 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 83 S C 2.036 176.524 174.600 -0.187 0.000 1.026 83 S CA 1.713 59.843 58.200 -0.117 0.000 0.972 83 S CB -0.119 63.025 63.200 -0.094 0.000 0.814 83 S HN 0.769 nan 8.310 nan 0.000 0.477 84 A N 1.613 124.341 122.820 -0.154 0.000 1.872 84 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 84 A C 2.094 179.585 177.584 -0.155 0.000 1.187 84 A CA 0.799 52.731 52.037 -0.176 0.000 0.614 84 A CB -0.737 18.175 19.000 -0.147 0.000 0.826 84 A HN 0.401 nan 8.150 nan 0.000 0.442 85 L N -0.856 120.299 121.223 -0.114 0.000 1.990 85 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 85 L C 2.427 179.273 176.870 -0.040 0.000 1.072 85 L CA 1.319 56.110 54.840 -0.081 0.000 0.755 85 L CB -0.457 41.544 42.059 -0.097 0.000 0.889 85 L HN 0.337 nan 8.230 nan 0.000 0.432 86 M N -0.676 118.890 119.600 -0.056 0.000 2.700 86 M HA -0.111 4.369 4.480 -0.000 0.000 0.249 86 M C 1.631 177.957 176.300 0.043 0.000 1.082 86 M CA 1.188 56.522 55.300 0.057 0.000 1.077 86 M CB -0.860 31.813 32.600 0.122 0.000 1.477 86 M HN 0.343 nan 8.290 nan 0.000 0.529 87 E N -0.065 120.086 120.200 -0.081 0.000 2.057 87 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 87 E C 1.988 178.674 176.600 0.144 0.000 0.959 87 E CA 0.259 56.638 56.400 -0.034 0.000 0.828 87 E CB 0.138 29.675 29.700 -0.270 0.000 0.800 87 E HN 0.313 nan 8.360 nan 0.000 0.460 88 L N 0.839 122.035 121.223 -0.047 0.000 1.976 88 L HA -0.281 4.059 4.340 -0.000 0.000 0.223 88 L C 2.524 179.492 176.870 0.164 0.000 1.081 88 L CA 1.638 56.480 54.840 0.004 0.000 0.784 88 L CB -0.610 41.437 42.059 -0.020 0.000 0.896 88 L HN 0.169 nan 8.230 nan 0.000 0.438 89 F N 0.401 120.355 119.950 0.006 0.000 2.048 89 F HA -0.318 4.209 4.527 -0.000 0.000 0.296 89 F C 2.265 178.113 175.800 0.079 0.000 1.109 89 F CA 2.311 60.312 58.000 0.002 0.000 1.214 89 F CB -0.555 38.423 39.000 -0.036 0.000 0.963 89 F HN -0.194 nan 8.300 nan 0.000 0.491 90 V N -1.757 118.275 119.914 0.197 0.000 2.809 90 V HA -0.259 3.861 4.120 -0.000 0.000 0.256 90 V C 1.918 178.076 176.094 0.105 0.000 1.080 90 V CA 1.447 63.814 62.300 0.110 0.000 1.102 90 V CB -1.017 30.996 31.823 0.316 0.000 0.705 90 V HN 0.473 nan 8.190 nan 0.000 0.475 91 W N 0.578 121.859 121.300 -0.031 0.000 2.409 91 W HA 0.030 4.690 4.660 -0.000 0.000 0.299 91 W C 2.662 179.144 176.519 -0.062 0.000 1.203 91 W CA 1.501 58.826 57.345 -0.033 0.000 1.298 91 W CB -0.809 28.635 29.460 -0.027 0.000 1.127 91 W HN 0.177 nan 8.180 nan 0.000 0.528 92 A N -0.114 122.791 122.820 0.142 0.000 1.892 92 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 92 A C 1.913 179.470 177.584 -0.045 0.000 1.188 92 A CA 1.727 53.780 52.037 0.027 0.000 0.631 92 A CB -1.183 17.792 19.000 -0.041 0.000 0.822 92 A HN 0.235 nan 8.150 nan 0.000 0.447 93 L N -0.036 121.111 121.223 -0.126 0.000 2.450 93 L HA -0.179 4.161 4.340 -0.000 0.000 0.225 93 L C 1.532 178.352 176.870 -0.083 0.000 1.145 93 L CA 2.018 56.773 54.840 -0.142 0.000 0.801 93 L CB -0.616 41.319 42.059 -0.207 0.000 0.924 93 L HN 0.377 nan 8.230 nan 0.000 0.447 94 D N -1.763 118.599 120.400 -0.064 0.000 2.117 94 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 94 D C 2.377 178.654 176.300 -0.039 0.000 0.982 94 D CA 1.310 55.268 54.000 -0.070 0.000 0.828 94 D CB 0.133 40.870 40.800 -0.104 0.000 0.967 94 D HN 0.343 nan 8.370 nan 0.000 0.464 95 S N -0.193 115.497 115.700 -0.016 0.000 2.399 95 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 95 S C 1.630 176.230 174.600 0.000 0.000 1.022 95 S CA 0.926 59.126 58.200 -0.001 0.000 0.983 95 S CB -0.163 63.043 63.200 0.011 0.000 0.803 95 S HN 0.145 nan 8.310 nan 0.000 0.480 96 E N 0.869 121.061 120.200 -0.012 0.000 2.268 96 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 96 E C 2.178 178.784 176.600 0.010 0.000 0.995 96 E CA 0.674 57.070 56.400 -0.007 0.000 0.836 96 E CB -0.557 29.124 29.700 -0.032 0.000 0.763 96 E HN 0.442 nan 8.360 nan 0.000 0.491 97 V N 1.884 121.797 119.914 -0.002 0.000 2.332 97 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 97 V C 2.252 178.380 176.094 0.058 0.000 1.055 97 V CA 1.916 64.223 62.300 0.012 0.000 1.038 97 V CB -0.393 31.417 31.823 -0.021 0.000 0.651 97 V HN 0.270 nan 8.190 nan 0.000 0.450 98 K N -0.021 120.412 120.400 0.055 0.000 2.026 98 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 98 K C 2.487 179.159 176.600 0.120 0.000 1.048 98 K CA 1.705 58.046 56.287 0.090 0.000 0.929 98 K CB -0.506 32.027 32.500 0.056 0.000 0.713 98 K HN 0.430 nan 8.250 nan 0.000 0.439 99 S N 1.362 117.127 115.700 0.107 0.000 2.370 99 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 99 S C 2.031 176.782 174.600 0.252 0.000 1.033 99 S CA 1.001 59.302 58.200 0.168 0.000 1.011 99 S CB -0.263 63.009 63.200 0.121 0.000 0.852 99 S HN 0.207 nan 8.310 nan 0.000 0.457 100 L N 0.455 121.774 121.223 0.160 0.000 2.046 100 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 100 L C 2.679 179.659 176.870 0.183 0.000 1.077 100 L CA 1.864 56.797 54.840 0.155 0.000 0.747 100 L CB -0.747 41.365 42.059 0.087 0.000 0.896 100 L HN 0.456 nan 8.230 nan 0.000 0.432 101 H N 0.696 119.799 119.070 0.055 0.000 2.319 101 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 101 H C 2.314 177.649 175.328 0.012 0.000 1.092 101 H CA 1.741 57.804 56.048 0.025 0.000 1.302 101 H CB 0.017 29.783 29.762 0.006 0.000 1.373 101 H HN 0.080 nan 8.280 nan 0.000 0.497 102 R N -0.950 119.498 120.500 -0.087 0.000 2.193 102 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 102 R C 1.112 177.217 176.300 -0.325 0.000 1.110 102 R CA 1.295 57.250 56.100 -0.241 0.000 0.988 102 R CB -0.183 30.024 30.300 -0.153 0.000 0.871 102 R HN 0.546 nan 8.270 nan 0.000 0.458 103 H N -0.601 118.426 119.070 -0.071 0.000 2.526 103 H HA 0.087 4.643 4.556 -0.000 0.000 0.274 103 H C 0.119 175.416 175.328 -0.052 0.000 0.999 103 H CA 0.011 56.031 56.048 -0.048 0.000 1.157 103 H CB 0.104 29.857 29.762 -0.015 0.000 1.407 103 H HN 0.090 nan 8.280 nan 0.000 0.568 104 N N -0.010 118.664 118.700 -0.043 0.000 2.754 104 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 104 N C -1.379 174.152 175.510 0.034 0.000 1.093 104 N CA 0.472 53.502 53.050 -0.033 0.000 0.699 104 N CB -1.426 37.029 38.487 -0.052 0.000 1.016 104 N HN 0.085 nan 8.380 nan 0.000 0.552 105 V N 0.785 120.744 119.914 0.076 0.000 2.532 105 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 105 V C 0.889 177.026 176.094 0.073 0.000 1.041 105 V CA -0.643 61.699 62.300 0.071 0.000 0.926 105 V CB 1.656 33.527 31.823 0.080 0.000 0.992 105 V HN 0.317 nan 8.190 nan 0.000 0.457 106 R N 3.708 124.233 120.500 0.043 0.000 2.255 106 R HA 0.591 4.931 4.340 -0.000 0.000 0.326 106 R C -1.227 175.085 176.300 0.020 0.000 0.986 106 R CA -0.591 55.529 56.100 0.032 0.000 0.847 106 R CB 1.096 31.402 30.300 0.010 0.000 1.111 106 R HN 0.581 nan 8.270 nan 0.000 0.452 107 L N 4.255 125.489 121.223 0.018 0.000 2.322 107 L HA 0.591 4.931 4.340 -0.000 0.000 0.279 107 L C -0.985 175.886 176.870 0.001 0.000 1.036 107 L CA -0.189 54.657 54.840 0.010 0.000 0.807 107 L CB 1.271 43.334 42.059 0.008 0.000 1.226 107 L HN 0.671 nan 8.230 nan 0.000 0.433 108 R N 5.764 126.269 120.500 0.008 0.000 2.626 108 R HA 0.531 4.871 4.340 -0.000 0.000 0.274 108 R C -1.568 174.749 176.300 0.028 0.000 1.031 108 R CA -0.723 55.384 56.100 0.012 0.000 0.898 108 R CB 1.767 32.074 30.300 0.012 0.000 1.222 108 R HN 0.467 nan 8.270 nan 0.000 0.455 109 I N 4.613 125.201 120.570 0.030 0.000 2.354 109 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 109 I C 0.659 176.823 176.117 0.078 0.000 0.989 109 I CA -0.830 60.496 61.300 0.044 0.000 1.188 109 I CB 1.378 39.386 38.000 0.012 0.000 1.342 109 I HN 0.558 nan 8.210 nan 0.000 0.457 110 I N 2.960 123.606 120.570 0.126 0.000 2.493 110 I HA 1.011 5.181 4.170 -0.000 0.000 0.298 110 I C 0.202 176.498 176.117 0.298 0.000 0.998 110 I CA -0.336 61.102 61.300 0.229 0.000 1.137 110 I CB 2.065 40.205 38.000 0.233 0.000 1.310 110 I HN 0.661 nan 8.210 nan 0.000 0.445 111 G N 3.722 112.732 108.800 0.350 0.000 2.361 111 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.331 111 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.331 111 G C -1.918 172.607 174.900 -0.625 0.000 1.324 111 G CA -0.783 44.271 45.100 -0.077 0.000 0.984 111 G HN 0.868 nan 8.290 nan 0.000 0.586 112 D N 0.521 120.220 120.400 -1.168 0.000 2.483 112 D HA 0.450 5.090 4.640 -0.000 0.000 0.220 112 D C 1.671 177.644 176.300 -0.544 0.000 1.173 112 D CA 0.526 54.005 54.000 -0.868 0.000 0.964 112 D CB 0.306 40.465 40.800 -1.068 0.000 1.046 112 D HN 0.661 nan 8.370 nan 0.000 0.517 113 T N -1.044 113.198 114.554 -0.521 0.000 3.145 113 T HA -0.004 4.346 4.350 -0.000 0.000 0.255 113 T C 1.699 176.231 174.700 -0.281 0.000 1.039 113 T CA 0.220 61.787 62.100 -0.888 0.000 0.928 113 T CB -0.135 68.227 68.868 -0.844 0.000 1.029 113 T HN 0.176 nan 8.240 nan 0.000 0.554 114 S N 1.471 117.119 115.700 -0.087 0.000 2.474 114 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 114 S C 1.860 176.522 174.600 0.103 0.000 0.997 114 S CA 0.270 58.494 58.200 0.040 0.000 0.949 114 S CB -0.482 62.766 63.200 0.080 0.000 0.766 114 S HN 0.551 nan 8.310 nan 0.000 0.517 115 R N -0.602 119.998 120.500 0.166 0.000 2.393 115 R HA 0.309 4.649 4.340 -0.000 0.000 0.244 115 R C -0.948 175.561 176.300 0.348 0.000 0.920 115 R CA -0.373 55.857 56.100 0.217 0.000 1.076 115 R CB 0.025 30.429 30.300 0.173 0.000 1.119 115 R HN 0.294 nan 8.270 nan 0.000 0.524 116 F N 1.825 121.794 119.950 0.031 0.000 2.396 116 F HA 0.165 4.692 4.527 0.000 0.000 0.343 116 F C 0.651 176.487 175.800 0.060 0.000 1.104 116 F CA -1.782 56.251 58.000 0.056 0.000 1.161 116 F CB 0.562 39.597 39.000 0.058 0.000 1.146 116 F HN 0.137 nan 8.300 nan 0.000 0.522 117 N N -0.060 118.758 118.700 0.197 0.000 2.283 117 N HA -0.097 4.643 4.740 -0.000 0.000 0.236 117 N C 0.754 176.350 175.510 0.143 0.000 1.252 117 N CA 0.727 53.863 53.050 0.144 0.000 0.856 117 N CB 0.441 39.008 38.487 0.133 0.000 1.099 117 N HN 0.539 nan 8.380 nan 0.000 0.444 118 S N 0.488 116.246 115.700 0.096 0.000 2.603 118 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 118 S C 1.593 176.219 174.600 0.044 0.000 0.972 118 S CA 0.133 58.375 58.200 0.070 0.000 0.935 118 S CB -0.340 62.891 63.200 0.051 0.000 0.769 118 S HN 0.704 nan 8.310 nan 0.000 0.536 119 R N 0.403 120.929 120.500 0.044 0.000 2.055 119 R HA 0.162 4.502 4.340 -0.000 0.000 0.226 119 R C 2.098 178.369 176.300 -0.048 0.000 1.135 119 R CA 0.921 57.018 56.100 -0.004 0.000 0.959 119 R CB -0.364 29.939 30.300 0.005 0.000 0.854 119 R HN 0.304 nan 8.270 nan 0.000 0.431 120 L N 1.426 122.632 121.223 -0.028 0.000 1.990 120 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 120 L C 2.325 179.193 176.870 -0.003 0.000 1.072 120 L CA 1.938 56.748 54.840 -0.049 0.000 0.755 120 L CB -1.267 40.871 42.059 0.132 0.000 0.889 120 L HN 0.423 nan 8.230 nan 0.000 0.432 121 Q N -0.922 118.907 119.800 0.048 0.000 2.181 121 Q HA -0.259 4.081 4.340 -0.000 0.000 0.205 121 Q C 2.015 178.011 176.000 -0.006 0.000 0.980 121 Q CA 1.681 57.498 55.803 0.023 0.000 0.862 121 Q CB -0.049 28.714 28.738 0.041 0.000 0.905 121 Q HN 0.586 nan 8.270 nan 0.000 0.429 122 E N 1.035 121.226 120.200 -0.016 0.000 2.042 122 E HA -0.135 4.215 4.350 -0.000 0.000 0.189 122 E C 1.915 178.485 176.600 -0.051 0.000 0.974 122 E CA 0.336 56.719 56.400 -0.028 0.000 0.806 122 E CB 0.182 29.867 29.700 -0.026 0.000 0.769 122 E HN 0.193 nan 8.360 nan 0.000 0.451 123 R N 0.617 121.069 120.500 -0.079 0.000 2.112 123 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 123 R C 2.532 178.780 176.300 -0.088 0.000 1.137 123 R CA 2.080 58.114 56.100 -0.110 0.000 0.944 123 R CB -0.576 29.612 30.300 -0.186 0.000 0.857 123 R HN 0.292 nan 8.270 nan 0.000 0.435 124 I N 0.208 120.734 120.570 -0.072 0.000 2.151 124 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 124 I C 2.790 178.881 176.117 -0.043 0.000 1.080 124 I CA 1.474 62.743 61.300 -0.051 0.000 1.339 124 I CB -0.335 37.645 38.000 -0.034 0.000 1.039 124 I HN 0.213 nan 8.210 nan 0.000 0.409 125 R N 0.801 121.279 120.500 -0.036 0.000 2.148 125 R HA -0.131 4.209 4.340 -0.000 0.000 0.223 125 R C 2.249 178.524 176.300 -0.041 0.000 1.088 125 R CA 0.890 56.972 56.100 -0.030 0.000 0.985 125 R CB 0.113 30.401 30.300 -0.020 0.000 0.880 125 R HN 0.215 nan 8.270 nan 0.000 0.451 126 K N 0.080 120.450 120.400 -0.051 0.000 2.001 126 K HA -0.026 4.294 4.320 -0.000 0.000 0.208 126 K C 2.063 178.618 176.600 -0.075 0.000 1.048 126 K CA 1.488 57.738 56.287 -0.062 0.000 0.932 126 K CB -0.436 32.023 32.500 -0.068 0.000 0.715 126 K HN 0.057 nan 8.250 nan 0.000 0.437 127 S N 1.704 117.360 115.700 -0.074 0.000 2.374 127 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 127 S C 1.807 176.369 174.600 -0.064 0.000 1.037 127 S CA 1.455 59.610 58.200 -0.076 0.000 1.024 127 S CB -0.187 62.974 63.200 -0.064 0.000 0.861 127 S HN 0.380 nan 8.310 nan 0.000 0.456 128 E N 1.187 121.358 120.200 -0.048 0.000 2.106 128 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 128 E C 2.382 178.957 176.600 -0.041 0.000 0.984 128 E CA 0.901 57.280 56.400 -0.035 0.000 0.806 128 E CB -0.244 29.442 29.700 -0.023 0.000 0.750 128 E HN 0.527 nan 8.360 nan 0.000 0.458 129 A N 1.777 124.568 122.820 -0.049 0.000 1.873 129 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 129 A C 2.218 179.758 177.584 -0.073 0.000 1.186 129 A CA 0.980 52.987 52.037 -0.050 0.000 0.616 129 A CB -0.626 18.344 19.000 -0.049 0.000 0.823 129 A HN 0.213 nan 8.150 nan 0.000 0.442 130 L N 0.652 121.806 121.223 -0.115 0.000 1.971 130 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 130 L C 2.573 179.310 176.870 -0.221 0.000 1.072 130 L CA 3.219 57.931 54.840 -0.212 0.000 0.758 130 L CB -1.061 40.832 42.059 -0.278 0.000 0.889 130 L HN 0.544 nan 8.230 nan 0.000 0.433 131 T N -3.428 111.052 114.554 -0.124 0.000 3.100 131 T HA 0.192 4.542 4.350 -0.000 0.000 0.253 131 T C 1.849 176.563 174.700 0.023 0.000 1.118 131 T CA 0.467 62.571 62.100 0.006 0.000 1.058 131 T CB -0.616 68.279 68.868 0.045 0.000 0.953 131 T HN 0.392 nan 8.240 nan 0.000 0.515 132 A N 1.911 124.725 122.820 -0.010 0.000 1.971 132 A HA 0.065 4.385 4.320 -0.000 0.000 0.222 132 A C 2.437 180.024 177.584 0.005 0.000 1.182 132 A CA 1.723 53.756 52.037 -0.006 0.000 0.649 132 A CB -1.384 17.606 19.000 -0.017 0.000 0.818 132 A HN 0.653 nan 8.150 nan 0.000 0.458 133 G N -1.136 107.675 108.800 0.018 0.000 3.189 133 G HA2 0.164 4.124 3.960 -0.000 0.000 0.225 133 G HA3 0.164 4.124 3.960 -0.000 0.000 0.225 133 G C 0.154 175.074 174.900 0.034 0.000 1.159 133 G CA -0.363 44.750 45.100 0.021 0.000 0.763 133 G HN 0.407 nan 8.290 nan 0.000 0.549 134 N N 0.915 119.647 118.700 0.053 0.000 2.453 134 N HA 0.142 4.882 4.740 -0.000 0.000 0.253 134 N C 1.333 176.853 175.510 0.017 0.000 1.252 134 N CA 0.583 53.661 53.050 0.047 0.000 0.917 134 N CB 1.295 39.828 38.487 0.077 0.000 1.117 134 N HN 0.127 nan 8.380 nan 0.000 0.442 135 T N -2.954 111.602 114.554 0.004 0.000 3.092 135 T HA 0.314 4.664 4.350 -0.000 0.000 0.258 135 T C 0.969 175.665 174.700 -0.008 0.000 1.031 135 T CA -0.444 61.653 62.100 -0.005 0.000 0.925 135 T CB -0.041 68.820 68.868 -0.011 0.000 1.036 135 T HN 0.388 nan 8.240 nan 0.000 0.544 136 G N 1.640 110.440 108.800 -0.001 0.000 2.714 136 G HA2 0.543 4.503 3.960 -0.000 0.000 0.197 136 G HA3 0.543 4.503 3.960 -0.000 0.000 0.197 136 G C -0.359 174.541 174.900 0.000 0.000 1.449 136 G CA -1.052 44.048 45.100 -0.001 0.000 1.065 136 G HN 0.457 nan 8.290 nan 0.000 0.575 137 L N 0.447 121.675 121.223 0.007 0.000 2.540 137 L HA 0.293 4.633 4.340 -0.000 0.000 0.276 137 L C 0.361 177.233 176.870 0.002 0.000 1.212 137 L CA 0.417 55.261 54.840 0.006 0.000 0.893 137 L CB 0.418 42.491 42.059 0.024 0.000 1.138 137 L HN 0.275 nan 8.230 nan 0.000 0.491 138 T N 7.040 121.580 114.554 -0.023 0.000 2.728 138 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 138 T C -0.492 174.192 174.700 -0.026 0.000 0.940 138 T CA -0.157 61.922 62.100 -0.035 0.000 1.013 138 T CB 0.426 69.248 68.868 -0.078 0.000 0.912 138 T HN 0.489 nan 8.240 nan 0.000 0.484 139 L N 5.283 126.508 121.223 0.004 0.000 2.280 139 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 139 L C -0.642 176.244 176.870 0.026 0.000 1.023 139 L CA -0.406 54.450 54.840 0.027 0.000 0.819 139 L CB 0.484 42.568 42.059 0.042 0.000 1.212 139 L HN 0.471 nan 8.230 nan 0.000 0.420 140 N N 5.918 124.643 118.700 0.041 0.000 2.425 140 N HA 0.564 5.304 4.740 -0.000 0.000 0.268 140 N C -1.051 174.506 175.510 0.079 0.000 0.991 140 N CA -0.319 52.765 53.050 0.058 0.000 0.931 140 N CB 1.567 40.099 38.487 0.076 0.000 1.130 140 N HN 0.530 nan 8.380 nan 0.000 0.493 141 I N 1.859 122.472 120.570 0.073 0.000 2.362 141 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 141 I C 0.035 176.228 176.117 0.128 0.000 0.994 141 I CA -0.877 60.477 61.300 0.091 0.000 1.158 141 I CB 1.482 39.517 38.000 0.059 0.000 1.315 141 I HN 0.513 nan 8.210 nan 0.000 0.451 142 A N 5.593 128.501 122.820 0.147 0.000 2.409 142 A HA 0.776 5.096 4.320 -0.000 0.000 0.262 142 A C -0.070 177.623 177.584 0.182 0.000 1.113 142 A CA -0.200 51.949 52.037 0.187 0.000 0.790 142 A CB 0.371 19.532 19.000 0.268 0.000 1.046 142 A HN 0.828 nan 8.150 nan 0.000 0.496 143 A N 3.167 126.092 122.820 0.175 0.000 2.442 143 A HA 0.596 4.916 4.320 -0.000 0.000 0.284 143 A C 0.134 177.749 177.584 0.052 0.000 1.058 143 A CA -0.423 51.704 52.037 0.150 0.000 0.738 143 A CB 0.249 19.381 19.000 0.221 0.000 1.242 143 A HN 1.667 nan 8.150 nan 0.000 0.421 144 N N -0.108 118.611 118.700 0.033 0.000 2.738 144 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 144 N C -0.843 174.567 175.510 -0.166 0.000 1.047 144 N CA 1.357 54.373 53.050 -0.057 0.000 0.707 144 N CB -1.670 36.785 38.487 -0.054 0.000 0.937 144 N HN 0.902 nan 8.380 nan 0.000 0.545 145 Y N -0.375 119.896 120.300 -0.048 0.000 2.420 145 Y HA 0.677 5.227 4.550 -0.000 0.000 0.334 145 Y C 0.693 176.739 175.900 0.243 0.000 1.094 145 Y CA 0.121 58.265 58.100 0.072 0.000 1.126 145 Y CB 1.553 40.197 38.460 0.306 0.000 1.217 145 Y HN 0.165 nan 8.280 nan 0.000 0.462 146 G N 1.795 110.256 108.800 -0.565 0.000 2.719 146 G HA2 0.418 4.378 3.960 -0.000 0.000 0.298 146 G HA3 0.418 4.378 3.960 -0.000 0.000 0.298 146 G C 0.210 174.856 174.900 -0.424 0.000 1.411 146 G CA -0.375 44.617 45.100 -0.180 0.000 0.991 146 G HN 1.011 nan 8.290 nan 0.000 0.509 147 G N 0.437 109.215 108.800 -0.037 0.000 2.408 147 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 147 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 147 G C 1.616 176.528 174.900 0.021 0.000 1.150 147 G CA 0.519 45.652 45.100 0.055 0.000 0.776 147 G HN 0.580 nan 8.290 nan 0.000 0.542 148 R N -0.963 119.562 120.500 0.041 0.000 2.075 148 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 148 R C 2.264 178.566 176.300 0.004 0.000 1.126 148 R CA 1.302 57.423 56.100 0.034 0.000 0.963 148 R CB -0.458 29.876 30.300 0.056 0.000 0.858 148 R HN 0.553 nan 8.270 nan 0.000 0.435 149 W N 2.828 124.050 121.300 -0.130 0.000 2.338 149 W HA -0.241 4.420 4.660 0.000 0.000 0.304 149 W C 1.739 178.174 176.519 -0.140 0.000 1.212 149 W CA 1.783 59.048 57.345 -0.133 0.000 1.264 149 W CB -0.450 28.910 29.460 -0.166 0.000 1.142 149 W HN 0.036 nan 8.180 nan 0.000 0.512 150 D N 0.527 120.681 120.400 -0.410 0.000 2.092 150 D HA -0.249 4.391 4.640 -0.000 0.000 0.193 150 D C 2.102 178.109 176.300 -0.487 0.000 0.994 150 D CA 2.505 56.133 54.000 -0.621 0.000 0.828 150 D CB -0.612 40.126 40.800 -0.104 0.000 0.963 150 D HN 0.347 nan 8.370 nan 0.000 0.450 151 I N -0.148 120.255 120.570 -0.278 0.000 2.226 151 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 151 I C 2.592 178.528 176.117 -0.302 0.000 1.100 151 I CA 0.465 61.609 61.300 -0.260 0.000 1.374 151 I CB -0.129 37.804 38.000 -0.111 0.000 1.057 151 I HN -0.049 nan 8.210 nan 0.000 0.413 152 V N 1.389 121.127 119.914 -0.293 0.000 2.287 152 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 152 V C 2.547 178.437 176.094 -0.340 0.000 1.053 152 V CA 2.410 64.551 62.300 -0.265 0.000 1.027 152 V CB -0.890 30.820 31.823 -0.187 0.000 0.646 152 V HN 0.603 nan 8.190 nan 0.000 0.447 153 Q N 1.051 120.520 119.800 -0.552 0.000 2.170 153 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 153 Q C 2.125 177.927 176.000 -0.329 0.000 0.976 153 Q CA 2.127 57.650 55.803 -0.466 0.000 0.858 153 Q CB -1.071 27.254 28.738 -0.689 0.000 0.907 153 Q HN 0.460 nan 8.270 nan 0.000 0.433 154 G N 0.657 109.246 108.800 -0.352 0.000 2.408 154 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 154 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 154 G C 1.464 176.184 174.900 -0.300 0.000 1.150 154 G CA 0.783 45.723 45.100 -0.267 0.000 0.776 154 G HN 0.255 nan 8.290 nan 0.000 0.542 155 V N 0.727 120.472 119.914 -0.281 0.000 2.358 155 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 155 V C 2.924 178.893 176.094 -0.208 0.000 1.047 155 V CA 1.851 64.008 62.300 -0.237 0.000 1.035 155 V CB -0.464 31.248 31.823 -0.185 0.000 0.658 155 V HN 0.313 nan 8.190 nan 0.000 0.452 156 R N -0.255 120.134 120.500 -0.185 0.000 2.096 156 R HA -0.243 4.097 4.340 -0.000 0.000 0.240 156 R C 2.398 178.605 176.300 -0.155 0.000 1.139 156 R CA 1.917 57.932 56.100 -0.141 0.000 0.952 156 R CB -0.438 29.794 30.300 -0.113 0.000 0.854 156 R HN 0.602 nan 8.270 nan 0.000 0.436 157 Q N 0.403 120.086 119.800 -0.194 0.000 2.135 157 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 157 Q C 2.194 178.010 176.000 -0.308 0.000 0.981 157 Q CA 1.247 56.921 55.803 -0.215 0.000 0.856 157 Q CB -0.084 28.535 28.738 -0.198 0.000 0.902 157 Q HN 0.394 nan 8.270 nan 0.000 0.425 158 L N -0.447 120.550 121.223 -0.377 0.000 2.179 158 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 158 L C 2.423 179.184 176.870 -0.183 0.000 1.096 158 L CA 0.593 55.241 54.840 -0.321 0.000 0.779 158 L CB -0.499 41.374 42.059 -0.310 0.000 0.922 158 L HN 0.191 nan 8.230 nan 0.000 0.443 159 A N -0.087 122.641 122.820 -0.153 0.000 1.933 159 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 159 A C 2.189 179.723 177.584 -0.083 0.000 1.175 159 A CA 1.237 53.213 52.037 -0.102 0.000 0.628 159 A CB -0.245 18.703 19.000 -0.088 0.000 0.814 159 A HN 0.333 nan 8.150 nan 0.000 0.444 160 E N 0.555 120.702 120.200 -0.088 0.000 2.038 160 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 160 E C 1.867 178.432 176.600 -0.058 0.000 1.000 160 E CA 1.516 57.879 56.400 -0.063 0.000 0.803 160 E CB -0.458 29.207 29.700 -0.058 0.000 0.750 160 E HN 0.663 nan 8.360 nan 0.000 0.448 161 K N 0.623 120.979 120.400 -0.074 0.000 2.211 161 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 161 K C 2.209 178.779 176.600 -0.050 0.000 1.047 161 K CA 0.863 57.115 56.287 -0.058 0.000 0.935 161 K CB -0.054 32.404 32.500 -0.070 0.000 0.728 161 K HN -0.046 nan 8.250 nan 0.000 0.452 162 V N 1.082 120.961 119.914 -0.058 0.000 2.283 162 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 162 V C 2.377 178.450 176.094 -0.035 0.000 1.039 162 V CA 1.625 63.897 62.300 -0.046 0.000 1.016 162 V CB -0.413 31.379 31.823 -0.050 0.000 0.650 162 V HN 0.361 nan 8.190 nan 0.000 0.449 163 Q N -0.437 119.342 119.800 -0.035 0.000 2.297 163 Q HA -0.226 4.114 4.340 -0.000 0.000 0.208 163 Q C 1.948 177.935 176.000 -0.022 0.000 0.981 163 Q CA 1.195 56.982 55.803 -0.027 0.000 0.876 163 Q CB 0.056 28.778 28.738 -0.027 0.000 0.921 163 Q HN 0.595 nan 8.270 nan 0.000 0.446 164 Q N -1.277 118.509 119.800 -0.023 0.000 2.360 164 Q HA 0.093 4.433 4.340 -0.000 0.000 0.202 164 Q C 0.926 176.917 176.000 -0.016 0.000 0.915 164 Q CA 0.742 56.535 55.803 -0.018 0.000 0.943 164 Q CB 0.852 29.579 28.738 -0.018 0.000 1.064 164 Q HN 0.552 nan 8.270 nan 0.000 0.511 165 G N 2.036 110.825 108.800 -0.018 0.000 2.187 165 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.261 165 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.261 165 G C 0.700 175.592 174.900 -0.014 0.000 1.000 165 G CA 0.739 45.830 45.100 -0.015 0.000 0.718 165 G HN 0.384 nan 8.290 nan 0.000 0.519 166 N N -1.078 117.612 118.700 -0.017 0.000 2.432 166 N HA 0.145 4.885 4.740 -0.000 0.000 0.174 166 N C 0.588 176.088 175.510 -0.017 0.000 1.037 166 N CA 0.330 53.371 53.050 -0.014 0.000 0.892 166 N CB 0.516 38.995 38.487 -0.013 0.000 1.049 166 N HN 0.468 nan 8.380 nan 0.000 0.442 167 L N 2.183 123.392 121.223 -0.024 0.000 2.322 167 L HA 0.318 4.658 4.340 -0.000 0.000 0.281 167 L C -0.754 176.100 176.870 -0.026 0.000 1.014 167 L CA -0.416 54.407 54.840 -0.028 0.000 0.815 167 L CB 1.573 43.606 42.059 -0.045 0.000 1.247 167 L HN -0.122 nan 8.230 nan 0.000 0.421 168 Q N 6.217 126.005 119.800 -0.021 0.000 2.331 168 Q HA 0.301 4.641 4.340 -0.000 0.000 0.257 168 Q C -1.805 174.183 176.000 -0.020 0.000 0.957 168 Q CA -1.899 53.894 55.803 -0.018 0.000 0.923 168 Q CB 1.620 30.351 28.738 -0.011 0.000 1.212 168 Q HN 0.445 nan 8.270 nan 0.000 0.443 169 P HA -0.279 nan 4.420 nan 0.000 0.222 169 P C 0.470 177.761 177.300 -0.015 0.000 1.155 169 P CA 2.070 65.156 63.100 -0.022 0.000 0.890 169 P CB 0.226 31.914 31.700 -0.019 0.000 0.790 170 D N -1.727 118.668 120.400 -0.009 0.000 2.348 170 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 170 D C 1.604 177.903 176.300 -0.000 0.000 0.970 170 D CA 0.735 54.733 54.000 -0.003 0.000 0.889 170 D CB -0.781 40.018 40.800 -0.001 0.000 0.912 170 D HN 0.282 nan 8.370 nan 0.000 0.524 171 Q N -0.127 119.670 119.800 -0.004 0.000 2.398 171 Q HA 0.186 4.526 4.340 -0.000 0.000 0.204 171 Q C 0.346 176.346 176.000 0.001 0.000 0.932 171 Q CA 0.002 55.805 55.803 -0.001 0.000 0.916 171 Q CB 0.488 29.224 28.738 -0.004 0.000 1.024 171 Q HN 0.444 nan 8.270 nan 0.000 0.504 172 I N 3.268 123.834 120.570 -0.007 0.000 2.581 172 I HA -0.048 4.122 4.170 -0.000 0.000 0.285 172 I C -0.254 175.873 176.117 0.016 0.000 1.129 172 I CA -0.109 61.186 61.300 -0.009 0.000 1.397 172 I CB 0.008 37.991 38.000 -0.029 0.000 1.399 172 I HN 0.165 nan 8.210 nan 0.000 0.537 173 D N 3.757 124.177 120.400 0.034 0.000 2.727 173 D HA 0.252 4.892 4.640 -0.000 0.000 0.264 173 D C 0.491 176.861 176.300 0.117 0.000 1.101 173 D CA -0.713 53.327 54.000 0.067 0.000 1.122 173 D CB 0.587 41.424 40.800 0.061 0.000 1.390 173 D HN 0.349 nan 8.370 nan 0.000 0.606 174 E N -0.367 119.939 120.200 0.176 0.000 2.012 174 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 174 E C 1.456 178.242 176.600 0.310 0.000 1.007 174 E CA 1.620 58.218 56.400 0.329 0.000 0.816 174 E CB -0.102 29.752 29.700 0.256 0.000 0.762 174 E HN 0.475 nan 8.360 nan 0.000 0.451 175 E N 0.670 120.990 120.200 0.200 0.000 2.147 175 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 175 E C 1.878 178.542 176.600 0.106 0.000 1.005 175 E CA 1.380 57.872 56.400 0.154 0.000 0.810 175 E CB -0.292 29.467 29.700 0.099 0.000 0.736 175 E HN 0.297 nan 8.360 nan 0.000 0.460 176 M N -0.160 119.486 119.600 0.078 0.000 2.099 176 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 176 M C 1.941 178.258 176.300 0.029 0.000 1.067 176 M CA 1.155 56.483 55.300 0.048 0.000 1.124 176 M CB 0.010 32.626 32.600 0.027 0.000 1.353 176 M HN 0.279 nan 8.290 nan 0.000 0.410 177 L N 1.227 122.424 121.223 -0.044 0.000 2.141 177 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 177 L C 1.861 178.525 176.870 -0.343 0.000 1.094 177 L CA 1.905 56.601 54.840 -0.240 0.000 0.763 177 L CB -1.317 40.500 42.059 -0.403 0.000 0.908 177 L HN 0.401 nan 8.230 nan 0.000 0.437 178 N N -0.716 117.907 118.700 -0.128 0.000 2.205 178 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 178 N C 1.681 177.145 175.510 -0.076 0.000 1.015 178 N CA 1.167 54.222 53.050 0.008 0.000 0.862 178 N CB -0.046 38.655 38.487 0.358 0.000 0.986 178 N HN 0.424 nan 8.380 nan 0.000 0.429 179 Q N -0.746 118.973 119.800 -0.135 0.000 2.364 179 Q HA -0.081 4.259 4.340 -0.000 0.000 0.207 179 Q C 0.578 176.042 176.000 -0.894 0.000 0.970 179 Q CA 0.994 56.547 55.803 -0.416 0.000 0.888 179 Q CB -0.201 28.329 28.738 -0.346 0.000 0.951 179 Q HN 0.705 nan 8.270 nan 0.000 0.469 180 H N -0.300 118.492 119.070 -0.464 0.000 2.592 180 H HA 0.203 4.759 4.556 -0.000 0.000 0.279 180 H C 0.494 175.633 175.328 -0.315 0.000 1.089 180 H CA -0.087 55.718 56.048 -0.406 0.000 1.150 180 H CB 0.920 30.492 29.762 -0.317 0.000 1.575 180 H HN 0.015 nan 8.280 nan 0.000 0.547 181 V N -1.218 118.574 119.914 -0.202 0.000 2.834 181 V HA 0.297 4.417 4.120 -0.000 0.000 0.313 181 V C 0.896 177.046 176.094 0.092 0.000 1.060 181 V CA -1.201 61.013 62.300 -0.143 0.000 0.989 181 V CB 1.291 32.941 31.823 -0.288 0.000 1.041 181 V HN 0.096 nan 8.190 nan 0.000 0.459 182 C N 5.185 124.553 119.300 0.114 0.000 2.563 182 C HA 0.203 4.663 4.460 -0.000 0.000 0.411 182 C C 1.555 176.646 174.990 0.168 0.000 1.386 182 C CA 0.686 59.817 59.018 0.188 0.000 1.703 182 C CB -1.186 26.726 27.740 0.286 0.000 2.596 182 C HN 1.099 nan 8.230 nan 0.000 0.605 183 M N 1.540 121.201 119.600 0.101 0.000 2.899 183 M HA -0.197 4.283 4.480 -0.000 0.000 0.195 183 M C 1.334 177.644 176.300 0.017 0.000 0.603 183 M CA 1.194 56.517 55.300 0.039 0.000 0.712 183 M CB -1.876 30.809 32.600 0.141 0.000 2.569 183 M HN 1.033 nan 8.290 nan 0.000 0.406 184 H N 1.061 120.160 119.070 0.048 0.000 2.457 184 H HA -0.100 4.456 4.556 -0.000 0.000 0.297 184 H C 1.666 177.017 175.328 0.038 0.000 1.092 184 H CA 1.781 57.855 56.048 0.044 0.000 1.309 184 H CB -0.449 29.307 29.762 -0.009 0.000 1.382 184 H HN 0.782 nan 8.280 nan 0.000 0.535 185 E N 1.845 121.771 120.200 -0.457 0.000 2.427 185 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 185 E C 0.713 177.257 176.600 -0.094 0.000 1.028 185 E CA -0.063 56.194 56.400 -0.237 0.000 0.864 185 E CB -0.146 29.363 29.700 -0.318 0.000 0.813 185 E HN 0.470 nan 8.360 nan 0.000 0.514 186 L N 0.990 122.177 121.223 -0.061 0.000 2.387 186 L HA 0.512 4.852 4.340 -0.000 0.000 0.266 186 L C 0.599 177.508 176.870 0.065 0.000 1.059 186 L CA -0.919 53.907 54.840 -0.022 0.000 0.801 186 L CB 0.995 43.011 42.059 -0.072 0.000 1.223 186 L HN -0.062 nan 8.230 nan 0.000 0.456 187 A N 2.046 124.908 122.820 0.070 0.000 2.561 187 A HA 0.268 4.588 4.320 -0.000 0.000 0.234 187 A C -2.159 175.560 177.584 0.225 0.000 1.055 187 A CA -0.734 51.375 52.037 0.120 0.000 0.756 187 A CB -0.845 18.216 19.000 0.102 0.000 0.986 187 A HN 0.440 nan 8.150 nan 0.000 0.505 188 P HA 0.115 nan 4.420 nan 0.000 0.269 188 P C -0.281 177.034 177.300 0.025 0.000 1.215 188 P CA -0.129 63.036 63.100 0.109 0.000 0.780 188 P CB 0.331 32.085 31.700 0.091 0.000 0.898 189 V N 3.367 123.179 119.914 -0.171 0.000 2.493 189 V HA -0.045 4.075 4.120 -0.000 0.000 0.292 189 V C 1.430 177.429 176.094 -0.159 0.000 1.016 189 V CA 0.974 63.040 62.300 -0.390 0.000 1.097 189 V CB -0.236 31.318 31.823 -0.450 0.000 0.947 189 V HN 0.573 nan 8.190 nan 0.000 0.479 190 D N 3.066 123.368 120.400 -0.164 0.000 2.324 190 D HA 0.156 4.796 4.640 -0.000 0.000 0.212 190 D C 0.135 176.319 176.300 -0.193 0.000 0.984 190 D CA 0.604 54.504 54.000 -0.167 0.000 0.885 190 D CB 0.964 41.492 40.800 -0.453 0.000 0.996 190 D HN 0.354 nan 8.370 nan 0.000 0.505 191 L N 0.726 121.813 121.223 -0.227 0.000 2.493 191 L HA 0.361 4.701 4.340 -0.000 0.000 0.265 191 L C -1.680 175.132 176.870 -0.098 0.000 0.954 191 L CA -0.691 54.062 54.840 -0.146 0.000 0.844 191 L CB 2.405 44.321 42.059 -0.239 0.000 1.302 191 L HN -0.354 nan 8.230 nan 0.000 0.405 192 V N 6.188 126.058 119.914 -0.072 0.000 2.444 192 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 192 V C -0.077 175.968 176.094 -0.081 0.000 1.022 192 V CA -0.371 61.895 62.300 -0.056 0.000 0.850 192 V CB 1.648 33.439 31.823 -0.054 0.000 0.992 192 V HN 0.634 nan 8.190 nan 0.000 0.426 193 I N 4.987 125.514 120.570 -0.071 0.000 2.412 193 I HA 0.599 4.769 4.170 -0.000 0.000 0.296 193 I C 0.069 176.137 176.117 -0.082 0.000 0.987 193 I CA -0.525 60.743 61.300 -0.053 0.000 1.180 193 I CB 1.638 39.567 38.000 -0.119 0.000 1.340 193 I HN 0.548 nan 8.210 nan 0.000 0.455 194 R N 4.594 125.088 120.500 -0.010 0.000 2.451 194 R HA 0.453 4.793 4.340 -0.000 0.000 0.307 194 R C -0.442 175.920 176.300 0.104 0.000 0.965 194 R CA -0.410 55.726 56.100 0.060 0.000 0.865 194 R CB 1.452 31.904 30.300 0.253 0.000 1.174 194 R HN 0.812 nan 8.270 nan 0.000 0.455 195 T N 0.385 114.948 114.554 0.015 0.000 2.862 195 T HA 0.552 4.902 4.350 -0.000 0.000 0.276 195 T C 1.044 175.815 174.700 0.117 0.000 0.974 195 T CA 0.334 62.494 62.100 0.099 0.000 0.966 195 T CB 1.586 70.525 68.868 0.119 0.000 1.072 195 T HN 0.847 nan 8.240 nan 0.000 0.538 196 G N -0.757 108.134 108.800 0.151 0.000 2.194 196 G HA2 0.169 4.129 3.960 -0.000 0.000 0.236 196 G HA3 0.169 4.129 3.960 -0.000 0.000 0.236 196 G C 1.233 176.186 174.900 0.088 0.000 0.987 196 G CA 0.558 45.733 45.100 0.126 0.000 0.635 196 G HN 2.344 nan 8.290 nan 0.000 0.520 197 G N -0.565 108.296 108.800 0.102 0.000 2.268 197 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.240 197 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.240 197 G C 0.165 175.039 174.900 -0.044 0.000 1.010 197 G CA 1.102 46.235 45.100 0.056 0.000 0.618 197 G HN 1.043 nan 8.290 nan 0.000 0.516 198 E N 0.460 120.624 120.200 -0.061 0.000 2.354 198 E HA 0.387 4.737 4.350 -0.000 0.000 0.269 198 E C -0.210 176.292 176.600 -0.164 0.000 1.036 198 E CA -0.388 55.906 56.400 -0.177 0.000 0.876 198 E CB 0.196 29.762 29.700 -0.222 0.000 1.009 198 E HN 0.626 nan 8.360 nan 0.000 0.416 199 H N 4.130 122.863 119.070 -0.561 0.000 2.375 199 H HA 0.306 4.862 4.556 0.000 0.000 0.230 199 H C -0.437 174.480 175.328 -0.684 0.000 1.511 199 H CA -0.406 54.975 56.048 -1.112 0.000 1.215 199 H CB 0.289 29.539 29.762 -0.853 0.000 1.580 199 H HN 0.126 nan 8.280 nan 0.000 0.537 200 R N 0.378 120.702 120.500 -0.293 0.000 2.739 200 R HA 0.242 4.582 4.340 -0.000 0.000 0.271 200 R C -0.083 176.240 176.300 0.039 0.000 1.010 200 R CA -0.923 55.127 56.100 -0.082 0.000 0.897 200 R CB 1.595 31.838 30.300 -0.094 0.000 1.236 200 R HN 0.133 nan 8.270 nan 0.000 0.466 201 I N 0.614 121.231 120.570 0.077 0.000 3.030 201 I HA -0.024 4.146 4.170 -0.000 0.000 0.270 201 I C 0.455 176.618 176.117 0.076 0.000 1.211 201 I CA 0.780 62.143 61.300 0.106 0.000 1.479 201 I CB -0.726 37.328 38.000 0.091 0.000 1.105 201 I HN 0.689 nan 8.210 nan 0.000 0.447 202 S N 2.339 118.078 115.700 0.064 0.000 3.521 202 S HA -0.278 4.192 4.470 -0.000 0.000 0.362 202 S C 0.724 175.434 174.600 0.182 0.000 1.044 202 S CA 1.010 59.292 58.200 0.136 0.000 1.091 202 S CB -1.711 61.590 63.200 0.168 0.000 0.908 202 S HN 0.690 nan 8.310 nan 0.000 0.473 203 N N -1.322 117.459 118.700 0.135 0.000 2.754 203 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 203 N C -0.182 175.442 175.510 0.190 0.000 1.093 203 N CA 1.274 54.412 53.050 0.146 0.000 0.699 203 N CB -1.451 37.128 38.487 0.153 0.000 1.016 203 N HN 0.561 nan 8.380 nan 0.000 0.552 204 F N 0.619 120.498 119.950 -0.118 0.000 2.261 204 F HA 0.527 5.054 4.527 0.000 0.000 0.228 204 F C 0.780 176.642 175.800 0.103 0.000 0.816 204 F CA -0.680 57.152 58.000 -0.280 0.000 1.114 204 F CB -0.423 38.170 39.000 -0.679 0.000 2.090 204 F HN -0.001 nan 8.300 nan 0.000 0.634 205 L N 2.024 122.769 121.223 -0.797 0.000 2.514 205 L HA -0.039 4.301 4.340 -0.000 0.000 0.280 205 L C 0.515 177.289 176.870 -0.160 0.000 1.223 205 L CA 0.288 54.853 54.840 -0.458 0.000 0.864 205 L CB 0.002 41.582 42.059 -0.798 0.000 1.118 205 L HN 0.609 nan 8.230 nan 0.000 0.494 206 L N 1.979 123.200 121.223 -0.003 0.000 2.775 206 L HA 0.022 4.362 4.340 -0.000 0.000 0.175 206 L C 1.758 178.653 176.870 0.043 0.000 1.110 206 L CA 0.063 54.916 54.840 0.021 0.000 0.862 206 L CB -0.455 41.646 42.059 0.070 0.000 1.381 206 L HN 0.761 nan 8.230 nan 0.000 0.499 207 W N 2.189 123.457 121.300 -0.054 0.000 2.338 207 W HA -0.209 4.451 4.660 -0.000 0.000 0.304 207 W C 1.804 178.289 176.519 -0.057 0.000 1.212 207 W CA 1.815 59.131 57.345 -0.048 0.000 1.264 207 W CB 0.004 29.450 29.460 -0.024 0.000 1.142 207 W HN 0.266 nan 8.180 nan 0.000 0.512 208 Q N 0.494 120.401 119.800 0.178 0.000 2.436 208 Q HA -0.086 4.254 4.340 -0.000 0.000 0.209 208 Q C 1.791 177.737 176.000 -0.090 0.000 0.965 208 Q CA 1.586 57.424 55.803 0.059 0.000 0.910 208 Q CB -0.525 28.231 28.738 0.031 0.000 0.980 208 Q HN 0.613 nan 8.270 nan 0.000 0.491 209 I N -4.549 115.937 120.570 -0.140 0.000 3.904 209 I HA 0.420 4.590 4.170 -0.000 0.000 0.333 209 I C 1.473 177.472 176.117 -0.197 0.000 1.361 209 I CA -0.080 61.127 61.300 -0.155 0.000 1.116 209 I CB 0.068 37.977 38.000 -0.151 0.000 1.028 209 I HN -0.065 nan 8.210 nan 0.000 0.398 210 A N 1.391 124.028 122.820 -0.305 0.000 1.997 210 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 210 A C 1.520 178.681 177.584 -0.705 0.000 1.172 210 A CA 1.860 53.564 52.037 -0.555 0.000 0.645 210 A CB -0.829 17.705 19.000 -0.778 0.000 0.813 210 A HN 0.699 nan 8.150 nan 0.000 0.454 211 Y N -1.755 118.492 120.300 -0.089 0.000 2.641 211 Y HA 0.566 5.116 4.550 0.000 0.000 0.248 211 Y C 1.063 176.959 175.900 -0.005 0.000 1.170 211 Y CA -0.584 57.491 58.100 -0.042 0.000 1.201 211 Y CB -0.186 38.255 38.460 -0.033 0.000 1.232 211 Y HN 0.318 nan 8.280 nan 0.000 0.537 212 A N 0.637 123.491 122.820 0.058 0.000 2.351 212 A HA 0.340 4.660 4.320 -0.000 0.000 0.257 212 A C 0.061 177.689 177.584 0.074 0.000 1.087 212 A CA -0.373 51.698 52.037 0.057 0.000 0.798 212 A CB 0.284 19.262 19.000 -0.037 0.000 1.033 212 A HN 0.308 nan 8.150 nan 0.000 0.488 213 E N 0.866 121.154 120.200 0.147 0.000 2.338 213 E HA 0.434 4.784 4.350 -0.000 0.000 0.272 213 E C -1.099 175.523 176.600 0.037 0.000 1.029 213 E CA 0.089 56.580 56.400 0.153 0.000 0.872 213 E CB 0.360 30.275 29.700 0.358 0.000 1.015 213 E HN 0.462 nan 8.360 nan 0.000 0.417 214 L N 5.064 126.262 121.223 -0.042 0.000 2.296 214 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 214 L C -0.998 175.683 176.870 -0.315 0.000 1.023 214 L CA -1.070 53.624 54.840 -0.243 0.000 0.812 214 L CB 0.945 42.830 42.059 -0.290 0.000 1.223 214 L HN 0.641 nan 8.230 nan 0.000 0.421 215 Y N 3.859 123.833 120.300 -0.543 0.000 2.332 215 Y HA 0.520 5.070 4.550 -0.000 0.000 0.326 215 Y C -1.233 174.375 175.900 -0.487 0.000 0.978 215 Y CA -0.704 57.161 58.100 -0.391 0.000 1.205 215 Y CB 1.039 39.420 38.460 -0.132 0.000 1.131 215 Y HN 0.292 nan 8.280 nan 0.000 0.462 216 F N 3.635 123.347 119.950 -0.396 0.000 2.427 216 F HA 0.566 5.093 4.527 -0.000 0.000 0.346 216 F C 0.331 175.926 175.800 -0.342 0.000 1.120 216 F CA -0.696 57.118 58.000 -0.310 0.000 1.033 216 F CB 2.043 40.758 39.000 -0.475 0.000 1.126 216 F HN 0.349 nan 8.300 nan 0.000 0.462 217 T N 1.306 115.912 114.554 0.085 0.000 2.893 217 T HA 0.285 4.635 4.350 -0.000 0.000 0.293 217 T C 0.374 175.179 174.700 0.175 0.000 1.027 217 T CA -0.684 61.477 62.100 0.103 0.000 0.988 217 T CB 1.114 70.123 68.868 0.235 0.000 1.043 217 T HN 0.505 nan 8.240 nan 0.000 0.461 218 D N 1.852 122.344 120.400 0.153 0.000 2.312 218 D HA 0.047 4.687 4.640 -0.000 0.000 0.211 218 D C 0.973 177.370 176.300 0.161 0.000 0.964 218 D CA 0.504 54.590 54.000 0.143 0.000 0.877 218 D CB -0.092 40.773 40.800 0.109 0.000 0.924 218 D HN 0.371 nan 8.370 nan 0.000 0.515 219 V N 2.142 122.172 119.914 0.193 0.000 2.644 219 V HA -0.120 4.000 4.120 -0.000 0.000 0.305 219 V C 0.945 177.176 176.094 0.229 0.000 1.053 219 V CA 0.109 62.537 62.300 0.215 0.000 1.186 219 V CB 0.215 32.199 31.823 0.268 0.000 0.895 219 V HN 0.044 nan 8.190 nan 0.000 0.490 220 L N 4.900 126.255 121.223 0.220 0.000 2.417 220 L HA 0.121 4.461 4.340 -0.000 0.000 0.268 220 L C 1.434 178.410 176.870 0.177 0.000 1.158 220 L CA -0.162 54.814 54.840 0.227 0.000 0.819 220 L CB 0.467 42.704 42.059 0.296 0.000 1.112 220 L HN 0.850 nan 8.230 nan 0.000 0.458 221 W N 3.836 125.132 121.300 -0.007 0.000 2.290 221 W HA -0.175 4.485 4.660 -0.000 0.000 0.311 221 W C -0.879 175.562 176.519 -0.129 0.000 1.238 221 W CA 1.661 58.964 57.345 -0.069 0.000 1.255 221 W CB -0.897 28.506 29.460 -0.095 0.000 1.145 221 W HN 0.504 nan 8.180 nan 0.000 0.506 222 P HA -0.151 nan 4.420 nan 0.000 0.218 222 P C 0.806 177.723 177.300 -0.638 0.000 1.148 222 P CA 2.133 64.679 63.100 -0.924 0.000 0.822 222 P CB -0.303 30.196 31.700 -2.002 0.000 0.784 223 D N -2.301 117.897 120.400 -0.337 0.000 2.339 223 D HA 0.023 4.663 4.640 -0.000 0.000 0.217 223 D C 0.202 176.434 176.300 -0.113 0.000 1.050 223 D CA -0.030 53.910 54.000 -0.099 0.000 0.856 223 D CB -0.315 40.546 40.800 0.102 0.000 0.922 223 D HN 0.186 nan 8.370 nan 0.000 0.518 224 F N 3.339 123.064 119.950 -0.375 0.000 2.462 224 F HA 0.117 4.644 4.527 -0.000 0.000 0.360 224 F C 0.415 175.981 175.800 -0.389 0.000 1.134 224 F CA -0.765 57.028 58.000 -0.345 0.000 1.148 224 F CB 0.298 39.058 39.000 -0.399 0.000 1.147 224 F HN -0.179 nan 8.300 nan 0.000 0.550 225 D N 2.810 122.849 120.400 -0.602 0.000 2.624 225 D HA 0.205 4.845 4.640 -0.000 0.000 0.257 225 D C 0.775 176.750 176.300 -0.541 0.000 1.167 225 D CA -0.391 53.340 54.000 -0.448 0.000 1.086 225 D CB 0.257 40.902 40.800 -0.258 0.000 1.210 225 D HN 0.376 nan 8.370 nan 0.000 0.631 226 E N -0.865 119.130 120.200 -0.343 0.000 2.085 226 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 226 E C 1.922 178.229 176.600 -0.489 0.000 0.994 226 E CA 1.686 57.820 56.400 -0.444 0.000 0.801 226 E CB -0.158 29.507 29.700 -0.057 0.000 0.743 226 E HN 0.364 nan 8.360 nan 0.000 0.453 227 Q N 0.436 120.059 119.800 -0.295 0.000 2.119 227 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 227 Q C 1.564 177.395 176.000 -0.281 0.000 0.972 227 Q CA 1.312 56.988 55.803 -0.212 0.000 0.847 227 Q CB 0.037 28.700 28.738 -0.126 0.000 0.903 227 Q HN 0.297 nan 8.270 nan 0.000 0.433 228 D N -0.634 119.491 120.400 -0.459 0.000 2.117 228 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 228 D C 1.521 177.495 176.300 -0.542 0.000 0.982 228 D CA 0.758 54.431 54.000 -0.546 0.000 0.828 228 D CB -0.158 40.065 40.800 -0.962 0.000 0.967 228 D HN 0.161 nan 8.370 nan 0.000 0.464 229 F N 2.319 121.685 119.950 -0.973 0.000 2.134 229 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 229 F C 2.242 177.770 175.800 -0.454 0.000 1.097 229 F CA 1.144 58.772 58.000 -0.619 0.000 1.264 229 F CB -0.363 38.074 39.000 -0.940 0.000 1.001 229 F HN -0.055 nan 8.300 nan 0.000 0.479 230 E N -0.641 119.393 120.200 -0.276 0.000 2.085 230 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 230 E C 2.492 179.083 176.600 -0.016 0.000 0.994 230 E CA 1.015 57.386 56.400 -0.047 0.000 0.801 230 E CB -0.734 28.968 29.700 0.003 0.000 0.743 230 E HN 0.513 nan 8.360 nan 0.000 0.453 231 G N 1.238 110.003 108.800 -0.058 0.000 2.440 231 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 231 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 231 G C 1.688 176.516 174.900 -0.121 0.000 1.154 231 G CA 0.949 46.036 45.100 -0.021 0.000 0.767 231 G HN 0.355 nan 8.290 nan 0.000 0.552 232 A N 0.457 123.100 122.820 -0.295 0.000 1.898 232 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 232 A C 2.439 179.870 177.584 -0.256 0.000 1.181 232 A CA 1.152 52.731 52.037 -0.763 0.000 0.620 232 A CB -0.373 18.204 19.000 -0.704 0.000 0.819 232 A HN 0.347 nan 8.150 nan 0.000 0.442 233 L N -0.265 120.945 121.223 -0.021 0.000 2.046 233 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 233 L C 2.194 179.156 176.870 0.153 0.000 1.077 233 L CA 1.251 56.132 54.840 0.069 0.000 0.747 233 L CB -0.623 41.418 42.059 -0.030 0.000 0.896 233 L HN 0.354 nan 8.230 nan 0.000 0.432 234 N N 0.212 118.968 118.700 0.093 0.000 2.244 234 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 234 N C 1.867 177.432 175.510 0.092 0.000 1.016 234 N CA 1.334 54.447 53.050 0.104 0.000 0.866 234 N CB -0.288 38.246 38.487 0.078 0.000 0.980 234 N HN 0.286 nan 8.380 nan 0.000 0.430 235 A N 0.605 123.471 122.820 0.077 0.000 1.877 235 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 235 A C 2.111 179.761 177.584 0.109 0.000 1.186 235 A CA 1.096 53.200 52.037 0.112 0.000 0.620 235 A CB -1.009 18.103 19.000 0.187 0.000 0.822 235 A HN 0.316 nan 8.150 nan 0.000 0.443 236 F N 1.033 120.990 119.950 0.012 0.000 2.134 236 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 236 F C 2.464 178.298 175.800 0.056 0.000 1.097 236 F CA 1.177 59.198 58.000 0.035 0.000 1.264 236 F CB -0.471 38.546 39.000 0.028 0.000 1.001 236 F HN 0.246 nan 8.300 nan 0.000 0.479 237 A N 0.550 123.389 122.820 0.031 0.000 1.908 237 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 237 A C 1.943 179.449 177.584 -0.129 0.000 1.181 237 A CA 2.219 54.235 52.037 -0.036 0.000 0.627 237 A CB -1.194 17.888 19.000 0.136 0.000 0.818 237 A HN 0.630 nan 8.150 nan 0.000 0.445 238 N N -1.302 117.359 118.700 -0.066 0.000 2.376 238 N HA -0.020 4.720 4.740 -0.000 0.000 0.177 238 N C 1.859 177.315 175.510 -0.089 0.000 1.024 238 N CA 0.308 53.325 53.050 -0.055 0.000 0.893 238 N CB -0.019 38.465 38.487 -0.004 0.000 0.980 238 N HN 0.260 nan 8.380 nan 0.000 0.439 239 R N 1.090 121.513 120.500 -0.127 0.000 2.092 239 R HA 0.051 4.391 4.340 -0.000 0.000 0.231 239 R C 0.866 177.058 176.300 -0.179 0.000 1.119 239 R CA 0.769 56.798 56.100 -0.119 0.000 0.970 239 R CB -0.180 30.066 30.300 -0.090 0.000 0.864 239 R HN 0.439 nan 8.270 nan 0.000 0.440 240 E N 0.000 120.001 120.200 -0.331 0.000 2.725 240 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 240 E CA 0.000 56.219 56.400 -0.301 0.000 0.976 240 E CB 0.000 29.378 29.700 -0.536 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440