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 2hzm_1_E DATA FIRST_RESID 2 DATA SEQUENCE GKSAVIFVER ATPATLTELK DALSNSILSV RDPWSIDFRT YRCSIKNXXX DATA SEQUENCE XXXKLMYSIT FHHHGRQTVL IKDNSAMVTT AAAADIPPAL VFNGSSTGVP DATA SEQUENCE ESIDTILSSK LSNIWMQRQL IKGDAGETLI LDGLTVRLVN LFSSTGFKGL DATA SEQUENCE LIELQADEAG EFETKIAGIE GHLAEIRAKE YKTSSDSXXX XXXNEICDLA DATA SEQUENCE YQYVRALEL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.682 174.900 -0.363 0.000 0.946 2 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 3 K N -1.723 118.282 120.400 -0.657 0.000 2.524 3 K HA 0.246 4.566 4.320 -0.000 0.000 0.181 3 K C 0.040 176.040 176.600 -1.000 0.000 1.665 3 K CA 0.374 56.075 56.287 -0.978 0.000 1.037 3 K CB 0.313 32.550 32.500 -0.438 0.000 1.476 3 K HN 1.082 nan 8.250 nan 0.000 0.583 4 S N 0.613 115.913 115.700 -0.666 0.000 2.542 4 S HA 0.901 5.371 4.470 -0.000 0.000 0.293 4 S C -0.736 173.996 174.600 0.220 0.000 1.089 4 S CA -0.426 57.678 58.200 -0.159 0.000 0.961 4 S CB 2.395 65.560 63.200 -0.057 0.000 1.062 4 S HN 0.496 nan 8.310 nan 0.000 0.483 5 A N 1.525 124.545 122.820 0.333 0.000 2.532 5 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 5 A C -1.341 176.323 177.584 0.133 0.000 1.058 5 A CA -0.662 51.546 52.037 0.285 0.000 0.729 5 A CB 1.173 20.372 19.000 0.333 0.000 1.285 5 A HN 1.092 nan 8.150 nan 0.000 0.396 6 V N 2.561 122.506 119.914 0.052 0.000 2.769 6 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 6 V C -0.502 175.575 176.094 -0.030 0.000 1.061 6 V CA -0.439 61.830 62.300 -0.052 0.000 0.931 6 V CB 1.897 33.599 31.823 -0.201 0.000 1.010 6 V HN 0.763 nan 8.190 nan 0.000 0.433 7 I N 3.699 124.253 120.570 -0.026 0.000 2.571 7 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 7 I C -1.628 174.553 176.117 0.106 0.000 1.115 7 I CA -0.338 60.977 61.300 0.025 0.000 1.045 7 I CB 2.268 40.245 38.000 -0.039 0.000 1.238 7 I HN 0.525 nan 8.210 nan 0.000 0.424 8 F N 7.386 127.311 119.950 -0.042 0.000 2.426 8 F HA 0.590 5.117 4.527 -0.000 0.000 0.348 8 F C -0.713 175.104 175.800 0.028 0.000 1.124 8 F CA -0.947 57.025 58.000 -0.047 0.000 1.008 8 F CB 1.443 40.381 39.000 -0.103 0.000 1.139 8 F HN 0.044 nan 8.300 nan 0.000 0.452 9 V N 7.750 127.375 119.914 -0.482 0.000 2.320 9 V HA 0.182 4.302 4.120 -0.000 0.000 0.265 9 V C 0.411 176.024 176.094 -0.801 0.000 1.048 9 V CA -0.260 61.794 62.300 -0.410 0.000 0.865 9 V CB 0.751 32.500 31.823 -0.123 0.000 1.043 9 V HN 0.769 nan 8.190 nan 0.000 0.474 10 E N 2.850 122.613 120.200 -0.728 0.000 2.046 10 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 10 E C 0.839 177.274 176.600 -0.274 0.000 0.982 10 E CA 0.858 56.904 56.400 -0.589 0.000 0.800 10 E CB 0.035 29.536 29.700 -0.332 0.000 0.756 10 E HN 0.397 nan 8.360 nan 0.000 0.449 11 R N 1.064 121.465 120.500 -0.165 0.000 2.308 11 R HA 0.604 4.944 4.340 -0.000 0.000 0.325 11 R C -0.371 175.924 176.300 -0.007 0.000 1.161 11 R CA -0.017 56.045 56.100 -0.064 0.000 1.022 11 R CB 0.231 30.495 30.300 -0.058 0.000 1.091 11 R HN 0.142 nan 8.270 nan 0.000 0.497 12 A N 1.156 124.019 122.820 0.071 0.000 2.483 12 A HA 0.694 5.014 4.320 -0.000 0.000 0.306 12 A C -0.817 176.827 177.584 0.101 0.000 1.137 12 A CA -0.549 51.550 52.037 0.103 0.000 0.626 12 A CB 1.501 20.585 19.000 0.140 0.000 1.352 12 A HN 0.503 nan 8.150 nan 0.000 0.508 13 T N -3.022 111.462 114.554 -0.116 0.000 2.843 13 T HA 0.653 5.003 4.350 -0.000 0.000 0.302 13 T C -2.639 171.658 174.700 -0.671 0.000 1.232 13 T CA -1.323 60.486 62.100 -0.485 0.000 1.009 13 T CB 1.447 70.165 68.868 -0.249 0.000 1.254 13 T HN 0.189 nan 8.240 nan 0.000 0.504 14 P HA -0.153 nan 4.420 nan 0.000 0.218 14 P C 1.606 178.793 177.300 -0.189 0.000 1.152 14 P CA 1.951 64.766 63.100 -0.475 0.000 0.857 14 P CB -0.235 31.311 31.700 -0.256 0.000 0.787 15 A N -1.409 121.311 122.820 -0.166 0.000 2.067 15 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 15 A C 2.108 179.661 177.584 -0.052 0.000 1.158 15 A CA 1.939 53.927 52.037 -0.082 0.000 0.661 15 A CB -1.734 17.223 19.000 -0.072 0.000 0.801 15 A HN 0.172 nan 8.150 nan 0.000 0.452 16 T N 0.291 114.809 114.554 -0.061 0.000 2.803 16 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 16 T C 1.780 176.490 174.700 0.017 0.000 1.052 16 T CA 1.403 63.496 62.100 -0.011 0.000 1.136 16 T CB -0.377 68.500 68.868 0.015 0.000 0.864 16 T HN 0.460 nan 8.240 nan 0.000 0.467 17 L N 0.679 121.920 121.223 0.030 0.000 2.017 17 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 17 L C 2.595 179.483 176.870 0.031 0.000 1.073 17 L CA 1.500 56.372 54.840 0.053 0.000 0.745 17 L CB -0.782 41.324 42.059 0.079 0.000 0.894 17 L HN 0.247 nan 8.230 nan 0.000 0.432 18 T N -0.331 114.231 114.554 0.014 0.000 2.699 18 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 18 T C 1.585 176.288 174.700 0.005 0.000 1.036 18 T CA 1.923 64.027 62.100 0.007 0.000 1.147 18 T CB -0.315 68.550 68.868 -0.004 0.000 0.862 18 T HN 0.478 nan 8.240 nan 0.000 0.446 19 E N 0.577 120.779 120.200 0.003 0.000 2.051 19 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 19 E C 2.119 178.724 176.600 0.008 0.000 0.991 19 E CA 0.829 57.232 56.400 0.005 0.000 0.799 19 E CB -0.291 29.413 29.700 0.005 0.000 0.748 19 E HN 0.205 nan 8.360 nan 0.000 0.449 20 L N 1.553 122.783 121.223 0.011 0.000 2.191 20 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 20 L C 2.046 178.908 176.870 -0.014 0.000 1.103 20 L CA 1.713 56.557 54.840 0.006 0.000 0.769 20 L CB -0.205 41.861 42.059 0.011 0.000 0.908 20 L HN -0.076 nan 8.230 nan 0.000 0.438 21 K N -0.964 119.434 120.400 -0.004 0.000 2.116 21 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 21 K C 1.577 178.161 176.600 -0.027 0.000 1.052 21 K CA 1.345 57.626 56.287 -0.010 0.000 0.952 21 K CB -0.013 32.492 32.500 0.009 0.000 0.729 21 K HN 0.364 nan 8.250 nan 0.000 0.446 22 D N 0.397 120.787 120.400 -0.016 0.000 2.183 22 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 22 D C 1.698 177.983 176.300 -0.025 0.000 0.969 22 D CA 1.122 55.113 54.000 -0.015 0.000 0.842 22 D CB 0.101 40.900 40.800 -0.002 0.000 0.957 22 D HN 0.339 nan 8.370 nan 0.000 0.484 23 A N 0.516 123.320 122.820 -0.027 0.000 1.968 23 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 23 A C 2.050 179.492 177.584 -0.236 0.000 1.169 23 A CA 0.676 52.702 52.037 -0.017 0.000 0.638 23 A CB -0.302 18.740 19.000 0.071 0.000 0.812 23 A HN 0.112 nan 8.150 nan 0.000 0.446 24 L N 0.709 121.769 121.223 -0.271 0.000 2.492 24 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 24 L C 1.744 178.491 176.870 -0.204 0.000 1.132 24 L CA 0.930 55.543 54.840 -0.379 0.000 0.850 24 L CB -0.435 41.486 42.059 -0.230 0.000 0.966 24 L HN 0.485 nan 8.230 nan 0.000 0.454 25 S N -0.905 114.725 115.700 -0.116 0.000 2.611 25 S HA -0.077 4.393 4.470 -0.000 0.000 0.252 25 S C 1.247 175.818 174.600 -0.049 0.000 1.369 25 S CA 0.213 58.377 58.200 -0.059 0.000 0.975 25 S CB 0.146 63.327 63.200 -0.031 0.000 0.937 25 S HN 0.463 nan 8.310 nan 0.000 0.584 26 N N -0.783 117.904 118.700 -0.022 0.000 2.857 26 N HA -0.213 4.527 4.740 -0.000 0.000 0.242 26 N C 0.309 175.815 175.510 -0.008 0.000 0.983 26 N CA 1.450 54.496 53.050 -0.007 0.000 0.934 26 N CB -1.549 36.940 38.487 0.004 0.000 1.115 26 N HN 0.662 nan 8.380 nan 0.000 0.593 27 S N -0.659 115.026 115.700 -0.025 0.000 2.684 27 S HA 0.369 4.839 4.470 -0.000 0.000 0.268 27 S C 0.541 175.128 174.600 -0.020 0.000 1.075 27 S CA -0.433 57.754 58.200 -0.022 0.000 1.184 27 S CB 0.915 64.090 63.200 -0.043 0.000 1.129 27 S HN 0.290 nan 8.310 nan 0.000 0.630 28 I N 3.656 124.211 120.570 -0.024 0.000 2.455 28 I HA 0.065 4.235 4.170 -0.000 0.000 0.303 28 I C 1.143 177.261 176.117 0.001 0.000 1.180 28 I CA 0.025 61.318 61.300 -0.011 0.000 1.469 28 I CB 0.064 38.058 38.000 -0.011 0.000 1.480 28 I HN 0.220 nan 8.210 nan 0.000 0.669 29 L N 3.059 124.286 121.223 0.006 0.000 1.990 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 29 L C 1.274 178.152 176.870 0.013 0.000 1.072 29 L CA 1.416 56.262 54.840 0.010 0.000 0.755 29 L CB -0.449 41.618 42.059 0.013 0.000 0.889 29 L HN 0.582 nan 8.230 nan 0.000 0.432 30 S N -2.109 113.602 115.700 0.018 0.000 2.651 30 S HA 0.632 5.102 4.470 -0.000 0.000 0.279 30 S C -1.206 173.412 174.600 0.029 0.000 1.148 30 S CA -0.690 57.523 58.200 0.022 0.000 0.837 30 S CB 2.098 65.312 63.200 0.024 0.000 1.138 30 S HN -0.180 nan 8.310 nan 0.000 0.478 31 V N 3.301 123.236 119.914 0.035 0.000 2.419 31 V HA 0.517 4.637 4.120 -0.000 0.000 0.287 31 V C 0.175 176.302 176.094 0.055 0.000 1.017 31 V CA -0.710 61.618 62.300 0.046 0.000 0.844 31 V CB 1.243 33.090 31.823 0.040 0.000 1.011 31 V HN 0.825 nan 8.190 nan 0.000 0.429 32 R N 1.470 122.012 120.500 0.069 0.000 2.519 32 R HA 0.381 4.721 4.340 -0.000 0.000 0.244 32 R C -0.211 176.147 176.300 0.097 0.000 1.241 32 R CA -0.888 55.260 56.100 0.080 0.000 1.120 32 R CB 0.581 30.932 30.300 0.085 0.000 1.333 32 R HN 0.636 nan 8.270 nan 0.000 0.587 33 D N 2.143 122.609 120.400 0.111 0.000 2.364 33 D HA 0.045 4.685 4.640 -0.000 0.000 0.236 33 D C -1.988 174.390 176.300 0.129 0.000 1.221 33 D CA -0.381 53.687 54.000 0.112 0.000 0.891 33 D CB 0.259 41.145 40.800 0.144 0.000 1.190 33 D HN 0.240 nan 8.370 nan 0.000 0.449 34 P HA 0.182 nan 4.420 nan 0.000 0.290 34 P C -0.522 176.835 177.300 0.094 0.000 1.276 34 P CA -0.610 62.540 63.100 0.083 0.000 0.808 34 P CB 0.648 32.350 31.700 0.003 0.000 0.966 35 W N 2.189 123.426 121.300 -0.104 0.000 2.820 35 W HA 0.645 5.305 4.660 -0.000 0.000 0.350 35 W C -0.944 175.544 176.519 -0.051 0.000 1.116 35 W CA -1.133 56.116 57.345 -0.159 0.000 1.146 35 W CB 0.673 29.930 29.460 -0.338 0.000 1.433 35 W HN 0.459 nan 8.180 nan 0.000 0.561 36 S N 1.452 117.185 115.700 0.054 0.000 2.709 36 S HA 0.891 5.361 4.470 -0.000 0.000 0.302 36 S C -1.110 173.665 174.600 0.292 0.000 1.127 36 S CA -0.872 57.280 58.200 -0.079 0.000 0.905 36 S CB 2.696 65.797 63.200 -0.165 0.000 1.151 36 S HN 0.791 nan 8.310 nan 0.000 0.510 37 I N -0.322 120.375 120.570 0.211 0.000 2.947 37 I HA 0.476 4.646 4.170 -0.000 0.000 0.301 37 I C -2.323 173.886 176.117 0.153 0.000 1.453 37 I CA -0.563 60.898 61.300 0.268 0.000 0.984 37 I CB 2.169 40.367 38.000 0.330 0.000 1.333 37 I HN 0.743 nan 8.210 nan 0.000 0.475 38 D N 5.052 125.484 120.400 0.055 0.000 2.787 38 D HA 0.374 5.014 4.640 -0.000 0.000 0.246 38 D C -1.685 174.622 176.300 0.010 0.000 1.150 38 D CA 0.050 54.081 54.000 0.051 0.000 0.864 38 D CB 2.726 43.550 40.800 0.040 0.000 1.481 38 D HN 0.278 nan 8.370 nan 0.000 0.509 39 F N 2.614 122.525 119.950 -0.064 0.000 2.513 39 F HA 0.373 4.900 4.527 -0.000 0.000 0.358 39 F C -0.262 175.512 175.800 -0.044 0.000 1.118 39 F CA -0.526 57.435 58.000 -0.065 0.000 1.037 39 F CB 0.746 39.716 39.000 -0.049 0.000 1.276 39 F HN 0.064 nan 8.300 nan 0.000 0.446 40 R N 2.199 122.676 120.500 -0.039 0.000 2.643 40 R HA 0.763 5.103 4.340 -0.000 0.000 0.272 40 R C -0.764 175.499 176.300 -0.062 0.000 0.995 40 R CA -0.887 55.168 56.100 -0.076 0.000 1.032 40 R CB 1.740 31.898 30.300 -0.237 0.000 1.126 40 R HN 0.446 nan 8.270 nan 0.000 0.505 41 T N 1.519 115.979 114.554 -0.157 0.000 2.848 41 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 41 T C -1.329 173.183 174.700 -0.313 0.000 0.995 41 T CA -0.594 61.447 62.100 -0.098 0.000 0.970 41 T CB 0.651 69.575 68.868 0.093 0.000 0.976 41 T HN 0.290 nan 8.240 nan 0.000 0.441 42 Y N 1.388 121.647 120.300 -0.068 0.000 2.429 42 Y HA 0.631 5.181 4.550 -0.000 0.000 0.342 42 Y C 0.446 176.468 175.900 0.203 0.000 1.004 42 Y CA -1.120 57.030 58.100 0.083 0.000 1.075 42 Y CB 1.743 40.231 38.460 0.047 0.000 1.214 42 Y HN 0.397 nan 8.280 nan 0.000 0.455 43 R N 2.426 123.155 120.500 0.381 0.000 2.480 43 R HA 0.521 4.861 4.340 -0.000 0.000 0.306 43 R C -1.259 175.078 176.300 0.062 0.000 0.958 43 R CA -0.592 55.633 56.100 0.208 0.000 0.861 43 R CB 1.052 31.407 30.300 0.091 0.000 1.171 43 R HN 0.905 nan 8.270 nan 0.000 0.445 44 C N 3.294 122.471 119.300 -0.205 0.000 2.629 44 C HA 0.168 4.628 4.460 -0.000 0.000 0.410 44 C C 1.086 175.893 174.990 -0.305 0.000 1.339 44 C CA -0.024 58.631 59.018 -0.605 0.000 1.810 44 C CB 0.081 27.360 27.740 -0.768 0.000 2.549 44 C HN 0.920 nan 8.230 nan 0.000 0.589 45 S N 4.684 120.211 115.700 -0.289 0.000 2.634 45 S HA 0.186 4.656 4.470 -0.000 0.000 0.221 45 S C 0.259 174.765 174.600 -0.156 0.000 0.952 45 S CA -0.180 57.922 58.200 -0.163 0.000 0.930 45 S CB -0.507 62.624 63.200 -0.115 0.000 0.780 45 S HN 0.685 nan 8.310 nan 0.000 0.498 46 I N 1.866 122.314 120.570 -0.202 0.000 2.834 46 I HA 0.187 4.357 4.170 -0.000 0.000 0.305 46 I C 0.432 176.485 176.117 -0.107 0.000 1.008 46 I CA -0.450 60.758 61.300 -0.152 0.000 1.273 46 I CB 0.557 38.450 38.000 -0.178 0.000 1.432 46 I HN -0.117 nan 8.210 nan 0.000 0.557 47 K N 3.948 124.302 120.400 -0.078 0.000 2.244 47 K HA 0.244 4.564 4.320 -0.000 0.000 0.263 47 K C -0.061 176.510 176.600 -0.048 0.000 1.103 47 K CA -0.417 55.837 56.287 -0.055 0.000 0.966 47 K CB 0.056 32.531 32.500 -0.042 0.000 1.429 47 K HN 0.598 nan 8.250 nan 0.000 0.434 56 L N -1.716 119.630 121.223 0.205 0.000 2.506 56 L HA 0.756 5.096 4.340 -0.000 0.000 0.257 56 L C -0.928 175.947 176.870 0.008 0.000 0.964 56 L CA -1.196 53.761 54.840 0.195 0.000 0.836 56 L CB 2.161 44.235 42.059 0.025 0.000 1.384 56 L HN 0.163 nan 8.230 nan 0.000 0.410 57 M N 1.246 120.736 119.600 -0.183 0.000 2.531 57 M HA 0.619 5.099 4.480 -0.000 0.000 0.286 57 M C -2.200 173.759 176.300 -0.568 0.000 1.232 57 M CA -0.559 54.479 55.300 -0.438 0.000 0.877 57 M CB 2.621 34.948 32.600 -0.455 0.000 1.726 57 M HN 0.594 nan 8.290 nan 0.000 0.463 58 Y N 0.294 120.581 120.300 -0.021 0.000 2.387 58 Y HA 0.618 5.168 4.550 -0.000 0.000 0.336 58 Y C 0.204 175.972 175.900 -0.220 0.000 1.067 58 Y CA -0.720 57.305 58.100 -0.125 0.000 1.114 58 Y CB 1.900 40.238 38.460 -0.203 0.000 1.208 58 Y HN 0.749 nan 8.280 nan 0.000 0.458 59 S N 3.473 119.092 115.700 -0.135 0.000 2.498 59 S HA 0.607 5.077 4.470 -0.000 0.000 0.324 59 S C -1.194 173.176 174.600 -0.383 0.000 1.071 59 S CA -0.554 57.547 58.200 -0.165 0.000 1.113 59 S CB -0.442 62.795 63.200 0.062 0.000 0.976 59 S HN 0.484 nan 8.310 nan 0.000 0.462 60 I N 4.970 125.281 120.570 -0.431 0.000 2.337 60 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 60 I C 0.291 176.017 176.117 -0.652 0.000 1.041 60 I CA 0.028 60.948 61.300 -0.633 0.000 1.199 60 I CB 1.336 38.911 38.000 -0.708 0.000 1.370 60 I HN 0.474 nan 8.210 nan 0.000 0.470 61 T N 6.538 120.776 114.554 -0.527 0.000 2.738 61 T HA 0.481 4.831 4.350 -0.000 0.000 0.298 61 T C -0.181 174.226 174.700 -0.489 0.000 0.962 61 T CA -0.161 61.687 62.100 -0.421 0.000 0.972 61 T CB -0.091 68.621 68.868 -0.261 0.000 0.928 61 T HN 0.026 nan 8.240 nan 0.000 0.474 62 F N 1.751 121.616 119.950 -0.143 0.000 2.379 62 F HA 0.312 4.839 4.527 -0.000 0.000 0.332 62 F C 1.544 177.315 175.800 -0.048 0.000 1.096 62 F CA -0.814 57.195 58.000 0.015 0.000 1.105 62 F CB 0.874 39.855 39.000 -0.033 0.000 1.189 62 F HN 0.586 nan 8.300 nan 0.000 0.515 63 H N 1.119 120.476 119.070 0.478 0.000 2.472 63 H HA 0.133 4.689 4.556 -0.000 0.000 0.287 63 H C -0.471 174.958 175.328 0.168 0.000 1.112 63 H CA -0.234 55.966 56.048 0.254 0.000 1.021 63 H CB -0.291 29.561 29.762 0.150 0.000 1.635 63 H HN 0.544 nan 8.280 nan 0.000 0.559 64 H N 1.656 120.812 119.070 0.142 0.000 3.216 64 H HA 0.063 4.619 4.556 -0.000 0.000 0.263 64 H C 0.330 175.654 175.328 -0.007 0.000 1.601 64 H CA -0.072 55.954 56.048 -0.036 0.000 1.509 64 H CB -0.677 29.058 29.762 -0.045 0.000 1.759 64 H HN 0.346 nan 8.280 nan 0.000 0.533 65 H N 0.755 119.935 119.070 0.184 0.000 2.776 65 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 65 H C 0.600 175.997 175.328 0.116 0.000 1.161 65 H CA 1.095 57.219 56.048 0.127 0.000 1.147 65 H CB -1.353 28.464 29.762 0.092 0.000 1.366 65 H HN 0.921 nan 8.280 nan 0.000 0.397 66 G N 0.221 109.141 108.800 0.200 0.000 1.980 66 G HA2 0.207 4.167 3.960 -0.000 0.000 0.198 66 G HA3 0.207 4.167 3.960 -0.000 0.000 0.198 66 G C -0.807 174.157 174.900 0.106 0.000 1.587 66 G CA -1.196 43.990 45.100 0.142 0.000 0.975 66 G HN 0.118 nan 8.290 nan 0.000 0.682 67 R N 1.416 121.954 120.500 0.063 0.000 2.483 67 R HA 0.263 4.603 4.340 -0.000 0.000 0.329 67 R C 0.479 176.776 176.300 -0.005 0.000 0.961 67 R CA 0.254 56.332 56.100 -0.037 0.000 1.041 67 R CB 0.461 30.716 30.300 -0.075 0.000 0.930 67 R HN 0.620 nan 8.270 nan 0.000 0.413 68 Q N 2.085 121.903 119.800 0.030 0.000 2.401 68 Q HA 0.260 4.600 4.340 -0.000 0.000 0.260 68 Q C -0.956 175.096 176.000 0.085 0.000 1.034 68 Q CA -0.284 55.551 55.803 0.053 0.000 0.737 68 Q CB 1.251 30.023 28.738 0.056 0.000 1.227 68 Q HN 0.551 nan 8.270 nan 0.000 0.488 69 T N 1.878 116.430 114.554 -0.004 0.000 2.909 69 T HA 0.493 4.843 4.350 -0.000 0.000 0.286 69 T C -0.483 174.197 174.700 -0.034 0.000 1.002 69 T CA -0.408 61.657 62.100 -0.058 0.000 1.074 69 T CB 1.303 70.113 68.868 -0.098 0.000 0.984 69 T HN 0.311 nan 8.240 nan 0.000 0.495 70 V N 3.558 123.435 119.914 -0.062 0.000 2.656 70 V HA 0.460 4.580 4.120 -0.000 0.000 0.307 70 V C -0.902 175.140 176.094 -0.087 0.000 1.051 70 V CA -0.941 61.338 62.300 -0.035 0.000 0.893 70 V CB 1.799 33.653 31.823 0.053 0.000 0.999 70 V HN 0.585 nan 8.190 nan 0.000 0.426 71 L N 5.659 126.832 121.223 -0.083 0.000 2.296 71 L HA 0.557 4.897 4.340 -0.000 0.000 0.286 71 L C -0.307 176.536 176.870 -0.044 0.000 1.023 71 L CA -0.036 54.739 54.840 -0.108 0.000 0.812 71 L CB 1.401 43.352 42.059 -0.181 0.000 1.223 71 L HN 0.377 nan 8.230 nan 0.000 0.421 72 I N 3.705 124.288 120.570 0.022 0.000 2.441 72 I HA 0.501 4.671 4.170 -0.000 0.000 0.295 72 I C -0.165 176.035 176.117 0.138 0.000 0.994 72 I CA -0.696 60.682 61.300 0.130 0.000 1.144 72 I CB 1.573 39.737 38.000 0.273 0.000 1.314 72 I HN 0.569 nan 8.210 nan 0.000 0.445 73 K N 5.625 126.097 120.400 0.120 0.000 2.579 73 K HA 0.146 4.466 4.320 -0.000 0.000 0.283 73 K C -1.384 175.280 176.600 0.106 0.000 1.069 73 K CA -0.323 56.031 56.287 0.111 0.000 0.977 73 K CB 0.787 33.301 32.500 0.023 0.000 1.334 73 K HN 0.663 nan 8.250 nan 0.000 0.462 74 D N 3.553 124.041 120.400 0.147 0.000 2.718 74 D HA -0.160 4.480 4.640 -0.000 0.000 0.242 74 D C -0.862 175.478 176.300 0.067 0.000 1.123 74 D CA 1.299 55.367 54.000 0.113 0.000 0.690 74 D CB -0.870 39.981 40.800 0.086 0.000 1.059 74 D HN 0.920 nan 8.370 nan 0.000 0.429 75 N N -0.969 117.771 118.700 0.068 0.000 2.758 75 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 75 N C -1.183 174.253 175.510 -0.123 0.000 1.076 75 N CA 1.628 54.628 53.050 -0.083 0.000 0.696 75 N CB -0.753 37.708 38.487 -0.044 0.000 0.979 75 N HN 0.347 nan 8.380 nan 0.000 0.550 76 S N -1.141 114.513 115.700 -0.076 0.000 2.541 76 S HA 0.910 5.380 4.470 -0.000 0.000 0.271 76 S C -0.692 173.880 174.600 -0.047 0.000 1.133 76 S CA -0.252 57.909 58.200 -0.066 0.000 0.876 76 S CB 2.392 65.575 63.200 -0.029 0.000 1.105 76 S HN 0.474 nan 8.310 nan 0.000 0.470 77 A N 2.149 124.938 122.820 -0.052 0.000 2.454 77 A HA 0.913 5.233 4.320 -0.000 0.000 0.302 77 A C -1.104 176.458 177.584 -0.036 0.000 1.079 77 A CA -0.668 51.352 52.037 -0.029 0.000 0.731 77 A CB 1.645 20.633 19.000 -0.020 0.000 1.299 77 A HN 0.828 nan 8.150 nan 0.000 0.413 78 M N 2.822 122.400 119.600 -0.038 0.000 2.124 78 M HA 0.471 4.951 4.480 -0.000 0.000 0.280 78 M C -1.859 174.416 176.300 -0.041 0.000 0.954 78 M CA -0.451 54.822 55.300 -0.046 0.000 0.958 78 M CB 1.377 33.939 32.600 -0.064 0.000 1.611 78 M HN 0.430 nan 8.290 nan 0.000 0.449 79 V N 3.990 123.885 119.914 -0.032 0.000 2.498 79 V HA 0.608 4.728 4.120 -0.000 0.000 0.279 79 V C 0.467 176.543 176.094 -0.030 0.000 1.048 79 V CA -0.102 62.184 62.300 -0.024 0.000 0.967 79 V CB 1.185 32.994 31.823 -0.023 0.000 0.988 79 V HN 0.930 nan 8.190 nan 0.000 0.473 80 T N 0.861 115.398 114.554 -0.029 0.000 2.838 80 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 80 T C -0.517 174.171 174.700 -0.021 0.000 1.113 80 T CA -0.599 61.481 62.100 -0.032 0.000 1.008 80 T CB 2.270 71.109 68.868 -0.049 0.000 1.259 80 T HN 0.776 nan 8.240 nan 0.000 0.520 81 T N -1.391 113.152 114.554 -0.019 0.000 2.830 81 T HA 0.640 4.990 4.350 -0.000 0.000 0.322 81 T C -0.393 174.303 174.700 -0.007 0.000 1.501 81 T CA 0.053 62.147 62.100 -0.009 0.000 1.036 81 T CB 1.164 70.032 68.868 -0.001 0.000 1.379 81 T HN 1.277 nan 8.240 nan 0.000 0.493 82 A N 1.450 124.271 122.820 0.001 0.000 2.508 82 A HA 0.757 5.077 4.320 -0.000 0.000 0.250 82 A C 0.922 178.516 177.584 0.017 0.000 1.208 82 A CA 0.487 52.528 52.037 0.006 0.000 0.960 82 A CB 0.054 19.058 19.000 0.007 0.000 1.099 82 A HN 1.214 nan 8.150 nan 0.000 0.542 83 A N 0.508 123.341 122.820 0.021 0.000 2.376 83 A HA 0.600 4.920 4.320 -0.000 0.000 0.298 83 A C 1.491 179.089 177.584 0.023 0.000 1.271 83 A CA 0.331 52.386 52.037 0.030 0.000 0.926 83 A CB -0.084 18.940 19.000 0.040 0.000 1.141 83 A HN 1.151 nan 8.150 nan 0.000 0.539 84 A N 3.540 126.374 122.820 0.023 0.000 1.896 84 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 84 A C 2.374 179.969 177.584 0.019 0.000 1.206 84 A CA 2.536 54.584 52.037 0.020 0.000 0.647 84 A CB -1.046 17.966 19.000 0.020 0.000 0.828 84 A HN 1.868 nan 8.150 nan 0.000 0.455 85 A N -1.059 121.774 122.820 0.022 0.000 2.204 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 85 A C 1.474 179.068 177.584 0.016 0.000 1.165 85 A CA 2.143 54.192 52.037 0.020 0.000 0.671 85 A CB -0.596 18.419 19.000 0.024 0.000 0.792 85 A HN 0.539 nan 8.150 nan 0.000 0.473 86 D N -1.055 119.354 120.400 0.015 0.000 2.367 86 D HA 0.206 4.846 4.640 -0.000 0.000 0.207 86 D C 0.291 176.594 176.300 0.006 0.000 1.034 86 D CA -0.010 53.995 54.000 0.009 0.000 0.861 86 D CB 0.069 40.874 40.800 0.009 0.000 0.943 86 D HN 0.480 nan 8.370 nan 0.000 0.515 87 I N 1.989 122.565 120.570 0.009 0.000 2.496 87 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 87 I C -1.988 174.137 176.117 0.013 0.000 1.080 87 I CA -1.825 59.481 61.300 0.010 0.000 1.404 87 I CB 0.568 38.575 38.000 0.013 0.000 1.403 87 I HN -0.281 nan 8.210 nan 0.000 0.539 88 P HA 0.072 nan 4.420 nan 0.000 0.263 88 P C -2.029 175.288 177.300 0.027 0.000 1.195 88 P CA -0.835 62.274 63.100 0.015 0.000 0.762 88 P CB 0.183 31.890 31.700 0.013 0.000 0.799 89 P HA -0.256 nan 4.420 nan 0.000 0.217 89 P C 1.205 178.552 177.300 0.079 0.000 1.148 89 P CA 1.753 64.878 63.100 0.042 0.000 0.828 89 P CB -0.149 31.563 31.700 0.020 0.000 0.783 90 A N -1.164 121.700 122.820 0.072 0.000 1.972 90 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 90 A C 1.953 179.618 177.584 0.135 0.000 1.169 90 A CA 1.395 53.504 52.037 0.121 0.000 0.635 90 A CB -1.472 17.574 19.000 0.078 0.000 0.810 90 A HN 0.105 nan 8.150 nan 0.000 0.446 91 L N -0.759 120.509 121.223 0.076 0.000 2.291 91 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 91 L C 2.320 179.216 176.870 0.042 0.000 1.120 91 L CA 0.956 55.825 54.840 0.047 0.000 0.799 91 L CB -0.250 41.824 42.059 0.025 0.000 0.925 91 L HN 0.207 nan 8.230 nan 0.000 0.446 92 V N -1.516 118.439 119.914 0.069 0.000 2.446 92 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 92 V C 2.156 178.298 176.094 0.079 0.000 1.039 92 V CA 1.259 63.595 62.300 0.061 0.000 1.045 92 V CB -0.551 31.314 31.823 0.069 0.000 0.681 92 V HN 0.389 nan 8.190 nan 0.000 0.459 93 F N 3.355 123.302 119.950 -0.004 0.000 2.102 93 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 93 F C 2.243 178.040 175.800 -0.003 0.000 1.105 93 F CA 1.929 59.927 58.000 -0.003 0.000 1.239 93 F CB -0.449 38.549 39.000 -0.004 0.000 0.991 93 F HN 0.414 nan 8.300 nan 0.000 0.474 94 N N 0.160 118.719 118.700 -0.236 0.000 2.461 94 N HA 0.062 4.802 4.740 -0.000 0.000 0.188 94 N C 1.554 176.929 175.510 -0.226 0.000 1.134 94 N CA 1.092 53.941 53.050 -0.334 0.000 0.878 94 N CB -0.345 38.095 38.487 -0.079 0.000 0.972 94 N HN 0.499 nan 8.380 nan 0.000 0.456 95 G N -0.591 108.110 108.800 -0.164 0.000 2.179 95 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 95 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 95 G C 1.012 175.875 174.900 -0.062 0.000 0.977 95 G CA 0.527 45.562 45.100 -0.107 0.000 0.641 95 G HN 0.386 nan 8.290 nan 0.000 0.533 96 S N -0.633 115.040 115.700 -0.045 0.000 2.383 96 S HA 0.139 4.609 4.470 -0.000 0.000 0.229 96 S C 1.459 176.047 174.600 -0.020 0.000 1.030 96 S CA 1.495 59.679 58.200 -0.027 0.000 1.002 96 S CB -0.002 63.190 63.200 -0.014 0.000 0.829 96 S HN 1.261 nan 8.310 nan 0.000 0.467 97 S N 0.502 116.192 115.700 -0.015 0.000 2.501 97 S HA 0.335 4.805 4.470 -0.000 0.000 0.301 97 S C 1.140 175.734 174.600 -0.011 0.000 1.096 97 S CA -0.239 57.955 58.200 -0.009 0.000 1.063 97 S CB 1.606 64.805 63.200 -0.000 0.000 1.042 97 S HN 0.369 nan 8.310 nan 0.000 0.494 98 T N 1.140 115.688 114.554 -0.009 0.000 3.035 98 T HA 0.233 4.583 4.350 -0.000 0.000 0.268 98 T C 1.540 176.240 174.700 -0.001 0.000 1.109 98 T CA 0.989 63.084 62.100 -0.008 0.000 1.119 98 T CB -0.681 68.183 68.868 -0.007 0.000 0.900 98 T HN 1.831 nan 8.240 nan 0.000 0.503 99 G N 0.229 109.031 108.800 0.003 0.000 2.176 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 99 G C 0.181 175.086 174.900 0.009 0.000 0.979 99 G CA -0.063 45.043 45.100 0.010 0.000 0.641 99 G HN 0.923 nan 8.290 nan 0.000 0.530 100 V N 2.638 122.555 119.914 0.006 0.000 2.384 100 V HA 0.383 4.503 4.120 -0.000 0.000 0.257 100 V C -1.170 174.927 176.094 0.005 0.000 0.969 100 V CA -0.832 61.472 62.300 0.007 0.000 0.910 100 V CB 1.133 32.960 31.823 0.007 0.000 1.150 100 V HN 0.363 nan 8.190 nan 0.000 0.481 101 P HA 0.543 nan 4.420 nan 0.000 0.277 101 P C -0.640 176.662 177.300 0.003 0.000 1.271 101 P CA -0.209 62.892 63.100 0.001 0.000 0.795 101 P CB 1.536 33.236 31.700 -0.000 0.000 1.101 102 E N -1.566 118.633 120.200 -0.001 0.000 2.456 102 E HA 0.417 4.767 4.350 -0.000 0.000 0.276 102 E C -0.916 175.680 176.600 -0.007 0.000 0.981 102 E CA -1.084 55.316 56.400 0.001 0.000 0.814 102 E CB 0.821 30.523 29.700 0.002 0.000 1.382 102 E HN 0.231 nan 8.360 nan 0.000 0.459 103 S N 0.301 115.998 115.700 -0.005 0.000 2.560 103 S HA -0.010 4.460 4.470 -0.000 0.000 0.284 103 S C 0.988 175.570 174.600 -0.030 0.000 1.327 103 S CA -0.374 57.816 58.200 -0.017 0.000 1.055 103 S CB 0.299 63.495 63.200 -0.008 0.000 0.868 103 S HN 0.605 nan 8.310 nan 0.000 0.506 104 I N 3.740 124.279 120.570 -0.052 0.000 2.361 104 I HA -0.101 4.069 4.170 -0.000 0.000 0.251 104 I C 1.621 177.683 176.117 -0.092 0.000 1.133 104 I CA 1.753 63.004 61.300 -0.083 0.000 1.413 104 I CB -0.434 37.499 38.000 -0.112 0.000 1.073 104 I HN 0.711 nan 8.210 nan 0.000 0.424 105 D N -0.072 120.299 120.400 -0.048 0.000 2.144 105 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 105 D C 2.060 178.377 176.300 0.028 0.000 0.978 105 D CA 1.886 55.895 54.000 0.015 0.000 0.833 105 D CB -0.169 40.677 40.800 0.077 0.000 0.961 105 D HN 0.385 nan 8.370 nan 0.000 0.470 106 T N 1.456 116.018 114.554 0.012 0.000 2.821 106 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 106 T C 2.054 176.756 174.700 0.004 0.000 1.046 106 T CA 0.307 62.418 62.100 0.018 0.000 1.139 106 T CB 0.180 69.057 68.868 0.014 0.000 0.871 106 T HN 0.087 nan 8.240 nan 0.000 0.454 107 I N 1.195 121.753 120.570 -0.021 0.000 2.202 107 I HA -0.055 4.115 4.170 -0.000 0.000 0.242 107 I C 2.382 178.478 176.117 -0.036 0.000 1.091 107 I CA 1.179 62.462 61.300 -0.030 0.000 1.368 107 I CB -1.265 36.705 38.000 -0.049 0.000 1.058 107 I HN 0.263 nan 8.210 nan 0.000 0.410 108 L N 0.793 121.967 121.223 -0.082 0.000 2.012 108 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 108 L C 2.826 179.699 176.870 0.005 0.000 1.073 108 L CA 2.039 56.808 54.840 -0.118 0.000 0.748 108 L CB -0.702 41.135 42.059 -0.370 0.000 0.891 108 L HN 0.348 nan 8.230 nan 0.000 0.431 109 S N -1.076 114.658 115.700 0.056 0.000 2.387 109 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 109 S C 2.047 176.687 174.600 0.066 0.000 1.026 109 S CA 1.038 59.299 58.200 0.102 0.000 0.972 109 S CB -0.442 62.826 63.200 0.113 0.000 0.814 109 S HN 0.520 nan 8.310 nan 0.000 0.477 110 S N 0.601 116.326 115.700 0.041 0.000 2.478 110 S HA 0.293 4.763 4.470 -0.000 0.000 0.222 110 S C 1.532 176.147 174.600 0.026 0.000 1.008 110 S CA -0.166 58.053 58.200 0.031 0.000 0.928 110 S CB -0.010 63.203 63.200 0.023 0.000 0.781 110 S HN 0.343 nan 8.310 nan 0.000 0.518 111 K N -0.068 120.346 120.400 0.023 0.000 2.464 111 K HA 0.421 4.741 4.320 -0.000 0.000 0.206 111 K C -0.012 176.608 176.600 0.033 0.000 1.186 111 K CA 0.149 56.449 56.287 0.021 0.000 0.990 111 K CB 0.416 32.922 32.500 0.009 0.000 1.003 111 K HN 0.282 nan 8.250 nan 0.000 0.562 112 L N 1.023 122.276 121.223 0.049 0.000 3.066 112 L HA 0.233 4.573 4.340 -0.000 0.000 0.265 112 L C 1.351 178.290 176.870 0.115 0.000 1.232 112 L CA 0.343 55.237 54.840 0.091 0.000 1.031 112 L CB 0.664 42.803 42.059 0.133 0.000 1.379 112 L HN -0.135 nan 8.230 nan 0.000 0.563 113 S N 0.966 116.717 115.700 0.085 0.000 2.374 113 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 113 S C 1.776 176.409 174.600 0.055 0.000 1.037 113 S CA 1.888 60.140 58.200 0.087 0.000 1.024 113 S CB -0.396 62.842 63.200 0.063 0.000 0.861 113 S HN 0.727 nan 8.310 nan 0.000 0.456 114 N N 1.229 119.945 118.700 0.026 0.000 2.519 114 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 114 N C 1.354 176.829 175.510 -0.059 0.000 1.062 114 N CA 0.918 53.962 53.050 -0.011 0.000 0.910 114 N CB -0.233 38.247 38.487 -0.012 0.000 0.958 114 N HN 0.464 nan 8.380 nan 0.000 0.445 115 I N -2.011 118.518 120.570 -0.068 0.000 3.443 115 I HA 0.177 4.347 4.170 -0.000 0.000 0.277 115 I C 0.001 175.843 176.117 -0.458 0.000 1.169 115 I CA 0.017 61.157 61.300 -0.266 0.000 1.419 115 I CB 0.136 37.994 38.000 -0.237 0.000 1.331 115 I HN -0.058 nan 8.210 nan 0.000 0.458 116 W N 1.060 122.352 121.300 -0.013 0.000 2.606 116 W HA 0.634 5.294 4.660 -0.000 0.000 0.332 116 W C -0.376 176.212 176.519 0.115 0.000 1.052 116 W CA -0.606 56.755 57.345 0.027 0.000 1.223 116 W CB 1.326 30.737 29.460 -0.083 0.000 1.383 116 W HN -0.224 nan 8.180 nan 0.000 0.524 117 M N 2.362 122.195 119.600 0.389 0.000 2.326 117 M HA 0.253 4.733 4.480 -0.000 0.000 0.306 117 M C -0.596 175.861 176.300 0.261 0.000 1.054 117 M CA -0.745 54.715 55.300 0.267 0.000 0.922 117 M CB 1.973 34.648 32.600 0.124 0.000 1.632 117 M HN 0.451 nan 8.290 nan 0.000 0.436 118 Q N 3.708 123.585 119.800 0.129 0.000 2.323 118 Q HA 0.304 4.644 4.340 -0.000 0.000 0.257 118 Q C -0.290 175.657 176.000 -0.089 0.000 1.022 118 Q CA 0.297 55.991 55.803 -0.182 0.000 0.919 118 Q CB 0.524 29.119 28.738 -0.239 0.000 1.220 118 Q HN 0.735 nan 8.270 nan 0.000 0.427 119 R N 2.600 123.047 120.500 -0.088 0.000 2.652 119 R HA 0.226 4.566 4.340 -0.000 0.000 0.372 119 R C -0.743 175.540 176.300 -0.028 0.000 1.104 119 R CA 0.005 56.088 56.100 -0.029 0.000 1.072 119 R CB 0.844 31.149 30.300 0.009 0.000 1.367 119 R HN 0.540 nan 8.270 nan 0.000 0.577 120 Q N 0.638 120.401 119.800 -0.062 0.000 2.599 120 Q HA 0.234 4.574 4.340 -0.000 0.000 0.248 120 Q C -2.024 173.959 176.000 -0.029 0.000 0.964 120 Q CA -0.315 55.477 55.803 -0.018 0.000 1.011 120 Q CB 2.169 30.928 28.738 0.035 0.000 1.592 120 Q HN 0.160 nan 8.270 nan 0.000 0.443 121 L N 5.044 126.271 121.223 0.005 0.000 2.596 121 L HA 0.578 4.918 4.340 -0.000 0.000 0.265 121 L C -1.194 175.705 176.870 0.048 0.000 0.962 121 L CA -0.573 54.279 54.840 0.021 0.000 0.891 121 L CB 1.086 43.143 42.059 -0.004 0.000 1.248 121 L HN 0.715 nan 8.230 nan 0.000 0.410 122 I N 1.725 122.342 120.570 0.079 0.000 2.410 122 I HA 0.505 4.675 4.170 -0.000 0.000 0.286 122 I C -0.728 175.446 176.117 0.096 0.000 1.009 122 I CA -0.639 60.699 61.300 0.064 0.000 1.111 122 I CB 1.585 39.578 38.000 -0.012 0.000 1.262 122 I HN 0.493 nan 8.210 nan 0.000 0.443 123 K N 4.304 124.764 120.400 0.100 0.000 2.148 123 K HA 0.792 5.112 4.320 -0.000 0.000 0.239 123 K C 0.065 176.724 176.600 0.098 0.000 1.018 123 K CA -0.955 55.385 56.287 0.089 0.000 0.923 123 K CB 1.629 34.162 32.500 0.055 0.000 1.117 123 K HN 0.915 nan 8.250 nan 0.000 0.477 124 G N 1.573 110.393 108.800 0.034 0.000 2.564 124 G HA2 0.225 4.185 3.960 -0.000 0.000 0.282 124 G HA3 0.225 4.185 3.960 -0.000 0.000 0.282 124 G C -1.570 173.236 174.900 -0.157 0.000 1.469 124 G CA -0.535 44.545 45.100 -0.033 0.000 1.185 124 G HN 0.494 nan 8.290 nan 0.000 0.585 125 D N 1.499 121.796 120.400 -0.172 0.000 2.481 125 D HA 0.556 5.196 4.640 -0.000 0.000 0.246 125 D C 0.759 176.928 176.300 -0.219 0.000 1.109 125 D CA 0.127 53.999 54.000 -0.213 0.000 0.845 125 D CB 2.056 42.745 40.800 -0.185 0.000 1.160 125 D HN 1.020 nan 8.370 nan 0.000 0.534 126 A N 1.903 124.576 122.820 -0.245 0.000 3.951 126 A HA -0.034 4.286 4.320 -0.000 0.000 0.189 126 A C 1.101 178.539 177.584 -0.243 0.000 1.055 126 A CA 0.110 52.033 52.037 -0.190 0.000 1.838 126 A CB -1.715 17.202 19.000 -0.138 0.000 0.705 126 A HN 0.842 nan 8.150 nan 0.000 0.684 127 G N 0.779 109.296 108.800 -0.472 0.000 2.227 127 G HA2 0.267 4.227 3.960 -0.000 0.000 0.250 127 G HA3 0.267 4.227 3.960 -0.000 0.000 0.250 127 G C -0.054 174.681 174.900 -0.276 0.000 0.910 127 G CA 1.065 45.744 45.100 -0.702 0.000 0.922 127 G HN 0.740 nan 8.290 nan 0.000 0.385 128 E N 1.132 121.357 120.200 0.042 0.000 2.242 128 E HA 0.401 4.751 4.350 -0.000 0.000 0.275 128 E C -0.014 176.809 176.600 0.371 0.000 1.002 128 E CA -0.375 56.131 56.400 0.177 0.000 0.841 128 E CB 1.286 31.050 29.700 0.107 0.000 1.109 128 E HN 0.404 nan 8.360 nan 0.000 0.394 129 T N 2.470 117.200 114.554 0.294 0.000 2.855 129 T HA 0.509 4.859 4.350 -0.000 0.000 0.281 129 T C -0.429 174.351 174.700 0.133 0.000 1.007 129 T CA -0.612 61.623 62.100 0.225 0.000 1.009 129 T CB 0.525 69.483 68.868 0.149 0.000 0.983 129 T HN 0.214 nan 8.240 nan 0.000 0.455 130 L N 3.873 125.157 121.223 0.102 0.000 2.406 130 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 130 L C -0.738 176.160 176.870 0.048 0.000 0.980 130 L CA -1.099 53.781 54.840 0.067 0.000 0.831 130 L CB 1.608 43.702 42.059 0.058 0.000 1.253 130 L HN 0.407 nan 8.230 nan 0.000 0.406 131 I N 4.301 124.894 120.570 0.039 0.000 2.396 131 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 131 I C 0.183 176.314 176.117 0.024 0.000 0.999 131 I CA -0.197 61.121 61.300 0.032 0.000 1.310 131 I CB 1.321 39.339 38.000 0.030 0.000 1.404 131 I HN 0.526 nan 8.210 nan 0.000 0.496 132 L N 2.823 124.061 121.223 0.025 0.000 2.251 132 L HA 0.393 4.733 4.340 -0.000 0.000 0.244 132 L C -0.411 176.474 176.870 0.024 0.000 1.095 132 L CA -0.990 53.862 54.840 0.020 0.000 0.910 132 L CB 1.415 43.485 42.059 0.018 0.000 1.516 132 L HN 0.368 nan 8.230 nan 0.000 0.429 133 D N 0.560 120.974 120.400 0.023 0.000 2.357 133 D HA 0.343 4.983 4.640 -0.000 0.000 0.265 133 D C 0.906 177.226 176.300 0.034 0.000 1.334 133 D CA 1.300 55.315 54.000 0.025 0.000 0.984 133 D CB 0.030 40.844 40.800 0.023 0.000 1.077 133 D HN 0.726 nan 8.370 nan 0.000 0.514 134 G N 3.204 112.025 108.800 0.035 0.000 2.176 134 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 134 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 134 G C -0.045 174.896 174.900 0.068 0.000 1.024 134 G CA 0.370 45.498 45.100 0.046 0.000 0.755 134 G HN 0.624 nan 8.290 nan 0.000 0.507 135 L N -0.729 120.532 121.223 0.062 0.000 2.591 135 L HA 0.650 4.990 4.340 -0.000 0.000 0.257 135 L C -0.990 175.917 176.870 0.062 0.000 0.935 135 L CA -0.631 54.260 54.840 0.084 0.000 0.873 135 L CB 2.091 44.203 42.059 0.087 0.000 1.397 135 L HN 0.071 nan 8.230 nan 0.000 0.414 136 T N 3.331 117.925 114.554 0.067 0.000 2.815 136 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 136 T C -0.669 174.065 174.700 0.057 0.000 1.000 136 T CA -0.399 61.730 62.100 0.047 0.000 0.958 136 T CB 1.523 70.406 68.868 0.025 0.000 0.944 136 T HN 0.436 nan 8.240 nan 0.000 0.442 137 V N 2.336 122.286 119.914 0.060 0.000 2.435 137 V HA 0.727 4.847 4.120 -0.000 0.000 0.290 137 V C -0.418 175.744 176.094 0.114 0.000 1.030 137 V CA -1.068 61.279 62.300 0.078 0.000 0.881 137 V CB 1.244 33.104 31.823 0.062 0.000 0.983 137 V HN 0.764 nan 8.190 nan 0.000 0.445 138 R N 4.957 125.555 120.500 0.162 0.000 2.393 138 R HA 0.723 5.063 4.340 -0.000 0.000 0.315 138 R C -1.188 175.398 176.300 0.476 0.000 0.952 138 R CA -0.635 55.667 56.100 0.337 0.000 0.842 138 R CB 1.992 32.364 30.300 0.120 0.000 1.163 138 R HN 0.749 nan 8.270 nan 0.000 0.450 139 L N 3.091 124.581 121.223 0.445 0.000 2.317 139 L HA 0.759 5.099 4.340 -0.000 0.000 0.281 139 L C -0.533 176.474 176.870 0.229 0.000 1.024 139 L CA -1.092 53.928 54.840 0.300 0.000 0.810 139 L CB 1.895 44.061 42.059 0.178 0.000 1.240 139 L HN 0.318 nan 8.230 nan 0.000 0.427 140 V N 2.732 122.750 119.914 0.173 0.000 3.000 140 V HA 0.430 4.550 4.120 -0.000 0.000 0.300 140 V C -1.413 174.772 176.094 0.152 0.000 1.251 140 V CA -0.633 61.679 62.300 0.020 0.000 0.972 140 V CB 2.695 34.346 31.823 -0.287 0.000 1.065 140 V HN 0.797 nan 8.190 nan 0.000 0.431 141 N N 5.409 124.244 118.700 0.226 0.000 2.438 141 N HA 0.545 5.285 4.740 -0.000 0.000 0.282 141 N C -0.909 174.843 175.510 0.403 0.000 1.037 141 N CA -0.260 53.050 53.050 0.433 0.000 0.942 141 N CB 2.016 40.971 38.487 0.779 0.000 1.136 141 N HN 0.617 nan 8.380 nan 0.000 0.481 142 L N 2.662 123.975 121.223 0.150 0.000 2.264 142 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 142 L C -0.630 176.228 176.870 -0.022 0.000 1.044 142 L CA -0.494 54.401 54.840 0.092 0.000 0.807 142 L CB 0.119 42.153 42.059 -0.041 0.000 1.192 142 L HN 0.263 nan 8.230 nan 0.000 0.425 143 F N 0.959 120.907 119.950 -0.004 0.000 2.467 143 F HA 0.464 4.991 4.527 -0.000 0.000 0.336 143 F C 0.646 176.448 175.800 0.002 0.000 1.123 143 F CA -0.314 57.701 58.000 0.026 0.000 0.964 143 F CB 2.007 41.051 39.000 0.075 0.000 1.136 143 F HN 0.393 nan 8.300 nan 0.000 0.447 144 S N 0.078 115.848 115.700 0.117 0.000 2.677 144 S HA 0.223 4.693 4.470 -0.000 0.000 0.290 144 S C 0.956 175.611 174.600 0.093 0.000 1.124 144 S CA -0.229 58.014 58.200 0.073 0.000 1.017 144 S CB 1.096 64.304 63.200 0.013 0.000 1.215 144 S HN 0.628 nan 8.310 nan 0.000 0.524 145 S N 0.147 115.882 115.700 0.059 0.000 2.607 145 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 145 S C 0.755 175.388 174.600 0.054 0.000 0.969 145 S CA 0.552 58.785 58.200 0.055 0.000 0.927 145 S CB -0.806 62.416 63.200 0.036 0.000 0.772 145 S HN 0.775 nan 8.310 nan 0.000 0.533 146 T N -1.578 113.007 114.554 0.052 0.000 3.516 146 T HA 0.625 4.975 4.350 -0.000 0.000 0.245 146 T C 0.768 175.500 174.700 0.052 0.000 1.077 146 T CA -0.091 62.035 62.100 0.044 0.000 1.222 146 T CB -0.127 68.755 68.868 0.023 0.000 1.045 146 T HN 1.005 nan 8.240 nan 0.000 0.585 147 G N 2.025 110.885 108.800 0.100 0.000 2.801 147 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.244 147 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.244 147 G C -0.347 174.559 174.900 0.010 0.000 1.385 147 G CA -0.545 44.633 45.100 0.131 0.000 0.894 147 G HN 0.828 nan 8.290 nan 0.000 0.562 148 F N 0.539 120.274 119.950 -0.360 0.000 2.628 148 F HA 0.210 4.737 4.527 -0.000 0.000 0.362 148 F C 1.675 177.279 175.800 -0.327 0.000 1.106 148 F CA 1.882 59.453 58.000 -0.716 0.000 1.333 148 F CB 0.630 39.254 39.000 -0.628 0.000 0.996 148 F HN 0.719 nan 8.300 nan 0.000 0.608 149 K N 1.655 121.435 120.400 -1.033 0.000 2.590 149 K HA 0.410 4.730 4.320 -0.000 0.000 0.218 149 K C -0.012 176.198 176.600 -0.650 0.000 1.536 149 K CA 0.493 56.433 56.287 -0.579 0.000 1.013 149 K CB 0.552 32.891 32.500 -0.268 0.000 1.265 149 K HN 0.912 nan 8.250 nan 0.000 0.603 150 G N 0.910 108.924 108.800 -1.309 0.000 2.316 150 G HA2 0.276 4.236 3.960 -0.000 0.000 0.296 150 G HA3 0.276 4.236 3.960 -0.000 0.000 0.296 150 G C -2.594 172.066 174.900 -0.401 0.000 1.399 150 G CA -0.884 43.756 45.100 -0.767 0.000 0.833 150 G HN 0.023 nan 8.290 nan 0.000 0.565 151 L N 0.437 121.596 121.223 -0.106 0.000 2.298 151 L HA 0.803 5.143 4.340 -0.000 0.000 0.284 151 L C -0.611 176.389 176.870 0.216 0.000 1.013 151 L CA -0.809 54.121 54.840 0.149 0.000 0.824 151 L CB 1.247 43.401 42.059 0.158 0.000 1.221 151 L HN 0.577 nan 8.230 nan 0.000 0.418 152 L N 6.314 127.702 121.223 0.276 0.000 2.275 152 L HA 0.548 4.888 4.340 -0.000 0.000 0.288 152 L C -0.839 176.164 176.870 0.222 0.000 1.046 152 L CA -0.330 54.673 54.840 0.272 0.000 0.805 152 L CB 1.093 43.294 42.059 0.237 0.000 1.193 152 L HN 0.633 nan 8.230 nan 0.000 0.426 153 I N 4.536 125.196 120.570 0.149 0.000 2.382 153 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 153 I C -0.284 175.889 176.117 0.093 0.000 1.002 153 I CA -0.406 60.974 61.300 0.133 0.000 1.135 153 I CB 1.818 39.853 38.000 0.059 0.000 1.288 153 I HN 0.566 nan 8.210 nan 0.000 0.448 154 E N 7.622 127.921 120.200 0.165 0.000 2.175 154 E HA 0.589 4.939 4.350 -0.000 0.000 0.278 154 E C -1.554 175.109 176.600 0.104 0.000 0.969 154 E CA -0.644 55.827 56.400 0.118 0.000 0.796 154 E CB 1.474 31.291 29.700 0.195 0.000 1.104 154 E HN 0.539 nan 8.360 nan 0.000 0.395 155 L N 4.081 125.374 121.223 0.116 0.000 2.333 155 L HA 0.441 4.781 4.340 -0.000 0.000 0.280 155 L C -0.327 176.667 176.870 0.207 0.000 1.004 155 L CA -0.657 54.281 54.840 0.163 0.000 0.820 155 L CB 1.758 43.923 42.059 0.177 0.000 1.247 155 L HN 0.489 nan 8.230 nan 0.000 0.416 156 Q N 2.434 122.325 119.800 0.153 0.000 2.347 156 Q HA 0.819 5.159 4.340 -0.000 0.000 0.271 156 Q C -1.115 174.930 176.000 0.076 0.000 1.064 156 Q CA -0.651 55.183 55.803 0.052 0.000 0.800 156 Q CB 3.310 32.027 28.738 -0.034 0.000 1.304 156 Q HN 0.775 nan 8.270 nan 0.000 0.438 157 A N 1.476 124.265 122.820 -0.051 0.000 2.485 157 A HA 0.529 4.849 4.320 -0.000 0.000 0.292 157 A C -0.465 177.061 177.584 -0.096 0.000 1.147 157 A CA -0.520 51.514 52.037 -0.005 0.000 0.750 157 A CB 1.293 20.392 19.000 0.164 0.000 1.331 157 A HN 0.761 nan 8.150 nan 0.000 0.419 158 D N -0.153 120.224 120.400 -0.038 0.000 2.414 158 D HA 0.040 4.680 4.640 -0.000 0.000 0.237 158 D C -0.218 176.051 176.300 -0.051 0.000 0.975 158 D CA 0.749 54.720 54.000 -0.049 0.000 0.917 158 D CB 0.140 40.928 40.800 -0.020 0.000 1.061 158 D HN 0.564 nan 8.370 nan 0.000 0.480 159 E N 0.520 120.712 120.200 -0.014 0.000 2.349 159 E HA 0.399 4.749 4.350 -0.000 0.000 0.265 159 E C 0.369 176.967 176.600 -0.003 0.000 1.064 159 E CA -0.270 56.129 56.400 -0.002 0.000 0.886 159 E CB 1.473 31.189 29.700 0.027 0.000 1.036 159 E HN 0.012 nan 8.360 nan 0.000 0.413 160 A N 1.600 124.419 122.820 -0.001 0.000 2.063 160 A HA 0.149 4.469 4.320 -0.000 0.000 0.211 160 A C 1.789 179.418 177.584 0.076 0.000 1.177 160 A CA 0.911 52.955 52.037 0.011 0.000 0.759 160 A CB -0.187 18.804 19.000 -0.014 0.000 0.857 160 A HN 0.596 nan 8.150 nan 0.000 0.468 161 G N -0.227 108.610 108.800 0.061 0.000 2.551 161 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.216 161 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.216 161 G C 1.235 176.183 174.900 0.080 0.000 1.137 161 G CA 0.773 45.911 45.100 0.064 0.000 0.798 161 G HN 0.616 nan 8.290 nan 0.000 0.536 162 E N -0.514 119.745 120.200 0.100 0.000 2.276 162 E HA 0.094 4.444 4.350 -0.000 0.000 0.193 162 E C 1.795 178.478 176.600 0.139 0.000 0.983 162 E CA -0.414 56.044 56.400 0.098 0.000 0.861 162 E CB -0.057 29.695 29.700 0.086 0.000 0.817 162 E HN 0.296 nan 8.360 nan 0.000 0.485 163 F N 2.882 122.836 119.950 0.006 0.000 2.063 163 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 163 F C 1.933 177.738 175.800 0.009 0.000 1.109 163 F CA 1.986 59.990 58.000 0.007 0.000 1.212 163 F CB -0.215 38.788 39.000 0.006 0.000 0.973 163 F HN -0.059 nan 8.300 nan 0.000 0.480 164 E N -1.279 118.921 120.200 0.001 0.000 2.130 164 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 164 E C 1.928 178.449 176.600 -0.133 0.000 0.998 164 E CA 1.920 58.260 56.400 -0.100 0.000 0.806 164 E CB -0.350 29.352 29.700 0.003 0.000 0.738 164 E HN 0.354 nan 8.360 nan 0.000 0.459 165 T N 0.545 115.052 114.554 -0.079 0.000 3.113 165 T HA 0.018 4.368 4.350 -0.000 0.000 0.256 165 T C 1.351 175.995 174.700 -0.093 0.000 1.131 165 T CA 0.297 62.357 62.100 -0.066 0.000 1.074 165 T CB 0.170 69.024 68.868 -0.024 0.000 0.944 165 T HN 0.013 nan 8.240 nan 0.000 0.516 166 K N 1.568 121.872 120.400 -0.160 0.000 2.044 166 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 166 K C 2.303 178.770 176.600 -0.221 0.000 1.049 166 K CA 0.824 57.011 56.287 -0.168 0.000 0.945 166 K CB -0.394 31.993 32.500 -0.188 0.000 0.724 166 K HN 0.505 nan 8.250 nan 0.000 0.440 167 I N -1.139 119.210 120.570 -0.368 0.000 2.202 167 I HA -0.095 4.075 4.170 -0.000 0.000 0.242 167 I C 2.433 178.453 176.117 -0.161 0.000 1.091 167 I CA 1.345 62.468 61.300 -0.294 0.000 1.368 167 I CB -0.821 36.956 38.000 -0.371 0.000 1.058 167 I HN -0.132 nan 8.210 nan 0.000 0.410 168 A N 2.067 124.804 122.820 -0.137 0.000 1.917 168 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 168 A C 2.418 179.961 177.584 -0.068 0.000 1.182 168 A CA 2.288 54.275 52.037 -0.083 0.000 0.633 168 A CB -1.772 17.189 19.000 -0.066 0.000 0.819 168 A HN 0.595 nan 8.150 nan 0.000 0.448 169 G N -0.702 108.060 108.800 -0.062 0.000 2.443 169 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.219 169 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.219 169 G C 1.318 176.222 174.900 0.007 0.000 1.131 169 G CA 0.961 46.043 45.100 -0.031 0.000 0.775 169 G HN 0.389 nan 8.290 nan 0.000 0.547 170 I N 0.948 121.508 120.570 -0.017 0.000 2.500 170 I HA -0.015 4.155 4.170 -0.000 0.000 0.252 170 I C 2.408 178.503 176.117 -0.036 0.000 1.142 170 I CA 0.773 62.074 61.300 0.002 0.000 1.451 170 I CB -0.859 37.114 38.000 -0.046 0.000 1.093 170 I HN 0.320 nan 8.210 nan 0.000 0.430 171 E N 0.647 120.798 120.200 -0.081 0.000 2.268 171 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 171 E C 2.232 178.787 176.600 -0.076 0.000 0.995 171 E CA 0.877 57.206 56.400 -0.119 0.000 0.836 171 E CB -0.137 29.511 29.700 -0.087 0.000 0.763 171 E HN 0.533 nan 8.360 nan 0.000 0.491 172 G N 1.065 109.825 108.800 -0.067 0.000 2.434 172 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.214 172 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.214 172 G C 1.285 176.121 174.900 -0.107 0.000 1.202 172 G CA 0.490 45.528 45.100 -0.103 0.000 0.788 172 G HN 0.294 nan 8.290 nan 0.000 0.539 173 H N -0.340 118.704 119.070 -0.043 0.000 2.543 173 H HA 0.009 4.565 4.556 -0.000 0.000 0.286 173 H C 2.296 177.595 175.328 -0.048 0.000 1.037 173 H CA 0.870 56.896 56.048 -0.036 0.000 1.250 173 H CB 0.186 29.928 29.762 -0.032 0.000 1.373 173 H HN 0.248 nan 8.280 nan 0.000 0.580 174 L N 0.166 121.399 121.223 0.016 0.000 2.249 174 L HA 0.187 4.527 4.340 -0.000 0.000 0.207 174 L C 1.813 178.676 176.870 -0.013 0.000 1.090 174 L CA 0.921 55.724 54.840 -0.063 0.000 0.802 174 L CB -0.061 41.848 42.059 -0.250 0.000 0.947 174 L HN 0.025 nan 8.230 nan 0.000 0.453 175 A N -1.037 121.787 122.820 0.007 0.000 2.797 175 A HA 0.185 4.505 4.320 -0.000 0.000 0.287 175 A C 1.522 179.118 177.584 0.021 0.000 1.369 175 A CA 0.289 52.355 52.037 0.048 0.000 0.968 175 A CB -0.541 18.493 19.000 0.057 0.000 1.069 175 A HN 0.554 nan 8.150 nan 0.000 0.571 176 E N -0.200 120.014 120.200 0.023 0.000 2.444 176 E HA 0.050 4.400 4.350 -0.000 0.000 0.209 176 E C 1.257 177.877 176.600 0.033 0.000 0.806 176 E CA 0.405 56.818 56.400 0.022 0.000 1.240 176 E CB -0.005 29.713 29.700 0.031 0.000 1.238 176 E HN 0.638 nan 8.360 nan 0.000 0.591 177 I N -0.770 119.823 120.570 0.039 0.000 3.680 177 I HA 0.285 4.455 4.170 -0.000 0.000 0.306 177 I C 0.036 176.171 176.117 0.030 0.000 1.260 177 I CA -0.106 61.214 61.300 0.032 0.000 1.201 177 I CB -0.007 38.011 38.000 0.030 0.000 1.009 177 I HN -0.018 nan 8.210 nan 0.000 0.467 178 R N 0.050 120.570 120.500 0.034 0.000 3.977 178 R HA -0.189 4.151 4.340 -0.000 0.000 0.428 178 R C 0.729 177.059 176.300 0.050 0.000 1.079 178 R CA 0.827 56.947 56.100 0.033 0.000 1.269 178 R CB -2.737 27.574 30.300 0.018 0.000 1.856 178 R HN 0.694 nan 8.270 nan 0.000 0.551 179 A N 1.456 124.321 122.820 0.075 0.000 2.568 179 A HA -0.184 4.136 4.320 -0.000 0.000 0.273 179 A C 1.308 178.964 177.584 0.119 0.000 0.978 179 A CA 1.432 53.542 52.037 0.122 0.000 0.946 179 A CB 0.085 19.200 19.000 0.191 0.000 0.842 179 A HN 0.411 nan 8.150 nan 0.000 0.484 180 K N 1.236 121.667 120.400 0.053 0.000 2.001 180 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 180 K C 0.903 177.451 176.600 -0.086 0.000 1.048 180 K CA 1.714 57.994 56.287 -0.012 0.000 0.932 180 K CB 0.167 32.652 32.500 -0.025 0.000 0.715 180 K HN 0.911 nan 8.250 nan 0.000 0.437 181 E N -1.002 119.143 120.200 -0.091 0.000 2.392 181 E HA 0.279 4.629 4.350 -0.000 0.000 0.279 181 E C -1.860 174.639 176.600 -0.168 0.000 0.964 181 E CA -0.928 55.320 56.400 -0.252 0.000 0.777 181 E CB 1.627 31.216 29.700 -0.185 0.000 1.249 181 E HN 0.074 nan 8.360 nan 0.000 0.449 182 Y N -0.108 120.129 120.300 -0.106 0.000 2.661 182 Y HA 0.431 4.981 4.550 -0.000 0.000 0.339 182 Y C -1.923 173.943 175.900 -0.056 0.000 1.186 182 Y CA -1.183 56.848 58.100 -0.115 0.000 1.137 182 Y CB 0.608 39.010 38.460 -0.097 0.000 1.354 182 Y HN 0.460 nan 8.280 nan 0.000 0.469 183 K N 1.241 121.764 120.400 0.205 0.000 2.259 183 K HA 0.777 5.097 4.320 -0.000 0.000 0.252 183 K C -1.303 175.393 176.600 0.160 0.000 0.936 183 K CA -0.637 55.740 56.287 0.150 0.000 0.810 183 K CB 2.027 34.584 32.500 0.095 0.000 1.143 183 K HN 0.898 nan 8.250 nan 0.000 0.427 184 T N 1.290 115.917 114.554 0.120 0.000 2.797 184 T HA 0.278 4.628 4.350 -0.000 0.000 0.279 184 T C -1.029 173.696 174.700 0.042 0.000 0.991 184 T CA -0.500 61.645 62.100 0.076 0.000 0.979 184 T CB 1.424 70.337 68.868 0.075 0.000 0.943 184 T HN 0.437 nan 8.240 nan 0.000 0.444 185 S N 1.309 117.026 115.700 0.028 0.000 2.594 185 S HA 0.573 5.043 4.470 -0.000 0.000 0.296 185 S C -0.178 174.456 174.600 0.056 0.000 1.124 185 S CA -0.608 57.602 58.200 0.017 0.000 1.011 185 S CB 0.946 64.127 63.200 -0.031 0.000 1.016 185 S HN 0.552 nan 8.310 nan 0.000 0.485 186 S N 3.200 118.947 115.700 0.079 0.000 3.025 186 S HA 0.237 4.707 4.470 -0.000 0.000 0.251 186 S C -0.570 174.110 174.600 0.133 0.000 0.954 186 S CA -0.591 57.686 58.200 0.128 0.000 1.092 186 S CB 0.128 63.420 63.200 0.154 0.000 1.079 186 S HN 0.737 nan 8.310 nan 0.000 0.543 187 D N 1.944 122.428 120.400 0.139 0.000 2.377 187 D HA 0.533 5.173 4.640 -0.000 0.000 0.245 187 D C 0.256 176.713 176.300 0.262 0.000 1.196 187 D CA 0.391 54.516 54.000 0.208 0.000 0.962 187 D CB 1.322 42.289 40.800 0.278 0.000 1.127 187 D HN 0.176 nan 8.370 nan 0.000 0.471 196 E N 3.524 123.680 120.200 -0.074 0.000 2.026 196 E HA -0.212 4.138 4.350 -0.000 0.000 0.206 196 E C 1.473 178.019 176.600 -0.089 0.000 1.028 196 E CA 2.156 58.503 56.400 -0.089 0.000 0.845 196 E CB -0.193 29.433 29.700 -0.122 0.000 0.772 196 E HN 0.706 nan 8.360 nan 0.000 0.462 197 I N -0.192 120.298 120.570 -0.132 0.000 2.290 197 I HA -0.395 3.775 4.170 -0.000 0.000 0.253 197 I C 1.945 178.035 176.117 -0.045 0.000 1.112 197 I CA 1.482 62.682 61.300 -0.166 0.000 1.377 197 I CB -0.121 37.764 38.000 -0.191 0.000 1.060 197 I HN 0.383 nan 8.210 nan 0.000 0.428 198 C N 0.585 119.873 119.300 -0.019 0.000 2.466 198 C HA -0.129 4.331 4.460 -0.000 0.000 0.278 198 C C 2.345 177.383 174.990 0.080 0.000 1.288 198 C CA 0.941 59.972 59.018 0.022 0.000 1.722 198 C CB -1.016 26.715 27.740 -0.014 0.000 2.017 198 C HN 0.572 nan 8.230 nan 0.000 0.488 199 D N 0.520 120.959 120.400 0.066 0.000 2.103 199 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 199 D C 1.931 178.349 176.300 0.197 0.000 0.978 199 D CA 0.849 54.932 54.000 0.139 0.000 0.829 199 D CB -0.676 40.173 40.800 0.080 0.000 0.981 199 D HN 0.278 nan 8.370 nan 0.000 0.464 200 L N 1.181 122.480 121.223 0.126 0.000 2.089 200 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 200 L C 2.043 179.146 176.870 0.389 0.000 1.079 200 L CA 1.839 56.794 54.840 0.190 0.000 0.758 200 L CB -0.572 41.499 42.059 0.020 0.000 0.891 200 L HN -0.029 nan 8.230 nan 0.000 0.433 201 A N -2.287 120.726 122.820 0.322 0.000 1.975 201 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 201 A C 2.168 179.957 177.584 0.342 0.000 1.170 201 A CA 1.009 53.255 52.037 0.348 0.000 0.656 201 A CB -0.867 18.285 19.000 0.252 0.000 0.821 201 A HN 0.568 nan 8.150 nan 0.000 0.449 202 Y N 0.926 121.324 120.300 0.164 0.000 2.200 202 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 202 Y C 2.403 178.389 175.900 0.144 0.000 1.137 202 Y CA 2.001 60.175 58.100 0.123 0.000 1.163 202 Y CB -0.527 37.985 38.460 0.086 0.000 0.988 202 Y HN 0.455 nan 8.280 nan 0.000 0.518 203 Q N -1.372 118.522 119.800 0.157 0.000 2.050 203 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 203 Q C 2.085 178.119 176.000 0.058 0.000 0.980 203 Q CA 2.172 58.001 55.803 0.044 0.000 0.840 203 Q CB -0.613 28.198 28.738 0.123 0.000 0.898 203 Q HN 0.567 nan 8.270 nan 0.000 0.424 204 Y N 0.164 120.521 120.300 0.096 0.000 2.151 204 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 204 Y C 2.313 178.266 175.900 0.087 0.000 1.166 204 Y CA 1.299 59.485 58.100 0.143 0.000 1.163 204 Y CB -0.138 38.505 38.460 0.304 0.000 0.974 204 Y HN -0.054 nan 8.280 nan 0.000 0.511 205 V N -0.210 119.848 119.914 0.240 0.000 2.358 205 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 205 V C 1.990 177.961 176.094 -0.204 0.000 1.047 205 V CA 1.697 64.016 62.300 0.031 0.000 1.035 205 V CB -0.367 31.380 31.823 -0.127 0.000 0.658 205 V HN 0.292 nan 8.190 nan 0.000 0.452 206 R N 0.104 120.446 120.500 -0.263 0.000 2.313 206 R HA 0.245 4.585 4.340 -0.000 0.000 0.199 206 R C 1.820 178.027 176.300 -0.155 0.000 0.958 206 R CA 0.844 56.787 56.100 -0.262 0.000 1.047 206 R CB -0.892 29.179 30.300 -0.381 0.000 0.955 206 R HN 0.546 nan 8.270 nan 0.000 0.481 207 A N 0.280 123.014 122.820 -0.144 0.000 1.956 207 A HA 0.123 4.443 4.320 -0.000 0.000 0.212 207 A C 1.850 179.362 177.584 -0.120 0.000 1.188 207 A CA 0.336 52.317 52.037 -0.094 0.000 0.675 207 A CB 0.042 18.967 19.000 -0.125 0.000 0.845 207 A HN 0.187 nan 8.150 nan 0.000 0.455 208 L N -1.142 119.877 121.223 -0.340 0.000 2.585 208 L HA 0.154 4.494 4.340 -0.000 0.000 0.226 208 L C 0.576 177.282 176.870 -0.274 0.000 1.113 208 L CA 0.065 54.596 54.840 -0.514 0.000 0.876 208 L CB -0.228 41.254 42.059 -0.963 0.000 1.072 208 L HN 0.260 nan 8.230 nan 0.000 0.468 209 E N 1.620 121.695 120.200 -0.208 0.000 2.405 209 E HA -0.254 4.096 4.350 -0.000 0.000 0.240 209 E C 0.389 176.918 176.600 -0.119 0.000 1.269 209 E CA 0.487 56.804 56.400 -0.139 0.000 0.716 209 E CB -0.937 28.727 29.700 -0.061 0.000 1.228 209 E HN 0.469 nan 8.360 nan 0.000 0.393 210 L N 0.000 121.105 121.223 -0.197 0.000 2.949 210 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 210 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 210 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502