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 3hc0_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITCKASQNVG INVAWYQQKP GKAPKSLISS DATA SEQUENCE ASYRYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYFCQQ YDTYPFTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.027 54.000 0.046 0.000 0.868 1 D CB 0.000 40.832 40.800 0.053 0.000 0.688 2 I N 1.616 122.204 120.570 0.031 0.000 2.325 2 I HA 0.121 4.289 4.170 -0.004 0.000 0.291 2 I C 0.054 176.180 176.117 0.015 0.000 1.019 2 I CA -0.651 60.658 61.300 0.014 0.000 1.302 2 I CB 0.746 38.739 38.000 -0.010 0.000 1.401 2 I HN -0.036 nan 8.210 nan 0.000 0.485 3 Q N 7.136 126.948 119.800 0.021 0.000 2.267 3 Q HA 0.449 4.787 4.340 -0.004 0.000 0.255 3 Q C -0.580 175.433 176.000 0.022 0.000 0.923 3 Q CA -0.304 55.515 55.803 0.028 0.000 0.925 3 Q CB 1.861 30.619 28.738 0.034 0.000 1.195 3 Q HN 0.475 nan 8.270 nan 0.000 0.417 4 M N 2.330 121.943 119.600 0.022 0.000 2.114 4 M HA 0.326 4.804 4.480 -0.004 0.000 0.332 4 M C -0.518 175.813 176.300 0.052 0.000 1.014 4 M CA -0.321 54.988 55.300 0.016 0.000 0.956 4 M CB 1.114 33.695 32.600 -0.032 0.000 1.551 4 M HN 0.303 nan 8.290 nan 0.000 0.427 5 T N 3.778 118.373 114.554 0.068 0.000 2.770 5 T HA 0.482 4.830 4.350 -0.004 0.000 0.283 5 T C -0.028 174.741 174.700 0.115 0.000 0.988 5 T CA -0.571 61.580 62.100 0.086 0.000 0.957 5 T CB 1.383 70.296 68.868 0.076 0.000 0.930 5 T HN 0.494 nan 8.240 nan 0.000 0.443 6 Q N 1.613 121.496 119.800 0.137 0.000 2.282 6 Q HA 0.664 5.002 4.340 -0.004 0.000 0.260 6 Q C -0.663 175.434 176.000 0.162 0.000 0.964 6 Q CA -0.654 55.259 55.803 0.184 0.000 0.880 6 Q CB 1.825 30.707 28.738 0.240 0.000 1.286 6 Q HN 0.491 nan 8.270 nan 0.000 0.445 7 S N 2.631 118.428 115.700 0.162 0.000 2.557 7 S HA 0.581 5.048 4.470 -0.004 0.000 0.291 7 S C -2.431 172.245 174.600 0.127 0.000 1.116 7 S CA -1.136 57.140 58.200 0.127 0.000 0.992 7 S CB 1.497 64.757 63.200 0.100 0.000 1.028 7 S HN 0.442 nan 8.310 nan 0.000 0.484 8 P HA 0.312 nan 4.420 nan 0.000 0.279 8 P C 0.670 178.047 177.300 0.129 0.000 1.276 8 P CA -0.432 62.732 63.100 0.107 0.000 0.801 8 P CB 0.775 32.531 31.700 0.093 0.000 1.127 9 S N -0.554 115.215 115.700 0.115 0.000 2.402 9 S HA -0.018 4.450 4.470 -0.004 0.000 0.229 9 S C 0.828 175.511 174.600 0.139 0.000 1.021 9 S CA 1.251 59.526 58.200 0.124 0.000 0.974 9 S CB -0.522 62.736 63.200 0.097 0.000 0.800 9 S HN 0.757 nan 8.310 nan 0.000 0.484 10 S N -0.054 115.724 115.700 0.129 0.000 2.579 10 S HA 0.703 5.170 4.470 -0.004 0.000 0.272 10 S C -1.286 173.397 174.600 0.138 0.000 1.141 10 S CA -0.949 57.339 58.200 0.145 0.000 0.843 10 S CB 1.750 65.030 63.200 0.134 0.000 1.122 10 S HN 0.611 nan 8.310 nan 0.000 0.468 11 L N -1.435 119.885 121.223 0.161 0.000 2.518 11 L HA 0.919 5.256 4.340 -0.004 0.000 0.257 11 L C -0.933 176.053 176.870 0.193 0.000 0.980 11 L CA -0.661 54.269 54.840 0.150 0.000 0.837 11 L CB 1.634 43.767 42.059 0.122 0.000 1.410 11 L HN 0.592 nan 8.230 nan 0.000 0.410 12 S N 0.977 116.789 115.700 0.187 0.000 2.451 12 S HA 0.961 5.429 4.470 -0.004 0.000 0.301 12 S C -0.272 174.452 174.600 0.206 0.000 1.116 12 S CA -0.066 58.273 58.200 0.232 0.000 1.093 12 S CB 1.348 64.696 63.200 0.246 0.000 1.017 12 S HN 1.107 nan 8.310 nan 0.000 0.482 13 A N 2.356 125.336 122.820 0.266 0.000 2.498 13 A HA 0.802 5.119 4.320 -0.004 0.000 0.298 13 A C -0.333 177.411 177.584 0.266 0.000 1.075 13 A CA -0.774 51.398 52.037 0.224 0.000 0.714 13 A CB 1.290 20.391 19.000 0.168 0.000 1.299 13 A HN 0.614 nan 8.150 nan 0.000 0.407 14 S N 0.180 115.979 115.700 0.165 0.000 2.584 14 S HA 0.411 4.879 4.470 -0.004 0.000 0.273 14 S C 0.378 175.105 174.600 0.213 0.000 1.311 14 S CA -0.565 57.713 58.200 0.130 0.000 1.034 14 S CB 1.172 64.406 63.200 0.057 0.000 0.939 14 S HN 0.673 nan 8.310 nan 0.000 0.513 15 V N 2.682 122.723 119.914 0.211 0.000 2.720 15 V HA 0.284 4.402 4.120 -0.004 0.000 0.307 15 V C 1.584 177.735 176.094 0.094 0.000 1.071 15 V CA 1.613 64.045 62.300 0.219 0.000 1.199 15 V CB -0.098 31.806 31.823 0.136 0.000 0.900 15 V HN 1.288 nan 8.190 nan 0.000 0.494 16 G N 3.417 112.249 108.800 0.054 0.000 2.205 16 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.261 16 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.261 16 G C 0.046 174.933 174.900 -0.021 0.000 0.980 16 G CA 0.191 45.292 45.100 0.001 0.000 0.632 16 G HN 0.688 nan 8.290 nan 0.000 0.533 17 D N 0.153 120.548 120.400 -0.008 0.000 2.362 17 D HA 0.416 5.054 4.640 -0.004 0.000 0.242 17 D C 0.899 177.149 176.300 -0.083 0.000 1.132 17 D CA -0.209 53.774 54.000 -0.029 0.000 0.907 17 D CB 0.590 41.391 40.800 0.002 0.000 1.195 17 D HN 0.431 nan 8.370 nan 0.000 0.429 18 R N 0.989 121.437 120.500 -0.086 0.000 2.308 18 R HA 0.431 4.768 4.340 -0.004 0.000 0.305 18 R C -0.922 175.307 176.300 -0.117 0.000 1.053 18 R CA -0.575 55.453 56.100 -0.121 0.000 0.957 18 R CB 0.498 30.737 30.300 -0.101 0.000 1.022 18 R HN 0.261 nan 8.270 nan 0.000 0.461 19 V N 0.424 120.238 119.914 -0.166 0.000 2.789 19 V HA 0.598 4.716 4.120 -0.004 0.000 0.311 19 V C -0.726 175.257 176.094 -0.184 0.000 1.073 19 V CA -0.739 61.471 62.300 -0.151 0.000 0.921 19 V CB 2.072 33.797 31.823 -0.164 0.000 1.009 19 V HN 0.736 nan 8.190 nan 0.000 0.426 20 T N 5.502 119.976 114.554 -0.134 0.000 2.807 20 T HA 0.743 5.091 4.350 -0.004 0.000 0.279 20 T C -0.395 174.244 174.700 -0.101 0.000 0.993 20 T CA -0.123 61.892 62.100 -0.141 0.000 0.970 20 T CB 1.312 70.123 68.868 -0.095 0.000 0.950 20 T HN 0.665 nan 8.240 nan 0.000 0.441 21 I N 3.198 123.682 120.570 -0.143 0.000 2.404 21 I HA 0.462 4.630 4.170 -0.004 0.000 0.293 21 I C 0.701 176.866 176.117 0.080 0.000 0.992 21 I CA -0.706 60.580 61.300 -0.025 0.000 1.149 21 I CB 2.016 39.987 38.000 -0.048 0.000 1.315 21 I HN 0.672 nan 8.210 nan 0.000 0.446 22 T N 1.709 116.389 114.554 0.211 0.000 2.940 22 T HA 0.637 4.984 4.350 -0.004 0.000 0.288 22 T C -0.781 174.151 174.700 0.387 0.000 1.033 22 T CA -0.794 61.475 62.100 0.280 0.000 1.033 22 T CB 1.872 70.839 68.868 0.165 0.000 1.079 22 T HN 0.696 nan 8.240 nan 0.000 0.496 23 C N 2.186 121.718 119.300 0.386 0.000 2.642 23 C HA 0.786 5.243 4.460 -0.004 0.000 0.344 23 C C -1.087 174.062 174.990 0.264 0.000 1.110 23 C CA -0.714 58.480 59.018 0.293 0.000 1.298 23 C CB 0.601 28.462 27.740 0.202 0.000 1.827 23 C HN 1.177 nan 8.230 nan 0.000 0.467 24 K N 4.050 124.557 120.400 0.178 0.000 2.274 24 K HA 0.795 5.113 4.320 -0.004 0.000 0.262 24 K C -0.292 176.384 176.600 0.128 0.000 0.961 24 K CA -0.038 56.339 56.287 0.150 0.000 0.833 24 K CB 1.552 34.110 32.500 0.098 0.000 1.102 24 K HN 0.915 nan 8.250 nan 0.000 0.436 25 A N 2.515 125.429 122.820 0.155 0.000 2.310 25 A HA 0.298 4.616 4.320 -0.004 0.000 0.299 25 A C 0.899 178.523 177.584 0.067 0.000 1.147 25 A CA -0.022 52.073 52.037 0.096 0.000 0.818 25 A CB 0.655 19.728 19.000 0.122 0.000 1.096 25 A HN 0.954 nan 8.150 nan 0.000 0.495 26 S N 1.549 117.274 115.700 0.042 0.000 2.453 26 S HA -0.009 4.458 4.470 -0.004 0.000 0.231 26 S C 0.621 175.238 174.600 0.028 0.000 1.005 26 S CA 0.952 59.173 58.200 0.034 0.000 0.949 26 S CB -0.205 63.012 63.200 0.029 0.000 0.774 26 S HN 0.769 nan 8.310 nan 0.000 0.510 27 Q N 0.154 119.970 119.800 0.027 0.000 2.544 27 Q HA 0.427 4.764 4.340 -0.004 0.000 0.291 27 Q C -1.355 174.663 176.000 0.030 0.000 1.068 27 Q CA -0.949 54.867 55.803 0.022 0.000 0.785 27 Q CB 0.929 29.675 28.738 0.012 0.000 1.481 27 Q HN 0.254 nan 8.270 nan 0.000 0.430 28 N N -0.068 118.646 118.700 0.023 0.000 2.411 28 N HA 0.046 4.784 4.740 -0.004 0.000 0.261 28 N C 0.045 175.565 175.510 0.016 0.000 1.248 28 N CA 0.221 53.289 53.050 0.031 0.000 0.885 28 N CB 0.593 39.088 38.487 0.013 0.000 1.062 28 N HN 0.416 nan 8.380 nan 0.000 0.471 29 V N 0.817 120.758 119.914 0.045 0.000 3.252 29 V HA 0.545 4.663 4.120 -0.004 0.000 0.320 29 V C 1.210 177.271 176.094 -0.056 0.000 1.459 29 V CA 0.168 62.433 62.300 -0.058 0.000 1.095 29 V CB -0.486 31.234 31.823 -0.172 0.000 0.997 29 V HN 0.839 nan 8.190 nan 0.000 0.469 30 G N 3.144 111.969 108.800 0.043 0.000 2.591 30 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.298 30 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.298 30 G C 0.573 175.554 174.900 0.136 0.000 1.195 30 G CA 1.103 46.227 45.100 0.041 0.000 0.989 30 G HN 1.456 nan 8.290 nan 0.000 0.551 31 I N -1.697 118.892 120.570 0.033 0.000 3.927 31 I HA 0.435 4.602 4.170 -0.004 0.000 0.332 31 I C 0.416 176.428 176.117 -0.175 0.000 1.485 31 I CA -0.121 61.215 61.300 0.059 0.000 1.131 31 I CB 0.014 38.055 38.000 0.069 0.000 1.092 31 I HN 0.260 nan 8.210 nan 0.000 0.410 32 N N 1.609 120.058 118.700 -0.418 0.000 3.303 32 N HA 0.323 5.061 4.740 -0.004 0.000 0.304 32 N C -0.942 173.776 175.510 -1.321 0.000 1.302 32 N CA -0.142 52.299 53.050 -1.017 0.000 1.213 32 N CB 0.810 38.676 38.487 -1.034 0.000 1.481 32 N HN 0.163 nan 8.380 nan 0.000 0.546 33 V N 0.791 120.232 119.914 -0.787 0.000 2.735 33 V HA 0.776 4.894 4.120 -0.004 0.000 0.310 33 V C -0.387 175.572 176.094 -0.225 0.000 1.061 33 V CA -0.844 61.055 62.300 -0.669 0.000 0.913 33 V CB 1.790 32.949 31.823 -1.107 0.000 1.005 33 V HN 0.316 nan 8.190 nan 0.000 0.428 34 A N 3.352 126.064 122.820 -0.180 0.000 2.384 34 A HA 0.950 5.268 4.320 -0.004 0.000 0.312 34 A C -1.914 175.431 177.584 -0.397 0.000 1.113 34 A CA -0.568 51.388 52.037 -0.136 0.000 0.779 34 A CB 1.334 20.334 19.000 0.000 0.000 1.307 34 A HN 0.783 nan 8.150 nan 0.000 0.436 35 W N -0.427 120.633 121.300 -0.399 0.000 2.844 35 W HA 0.692 5.350 4.660 -0.004 0.000 0.340 35 W C -1.294 174.790 176.519 -0.725 0.000 1.093 35 W CA 0.051 57.188 57.345 -0.346 0.000 1.212 35 W CB 1.678 31.063 29.460 -0.125 0.000 1.422 35 W HN 0.619 nan 8.180 nan 0.000 0.515 36 Y N 0.645 120.949 120.300 0.007 0.000 2.545 36 Y HA 0.392 4.940 4.550 -0.003 0.000 0.348 36 Y C -0.217 175.425 175.900 -0.429 0.000 1.002 36 Y CA -1.446 56.456 58.100 -0.331 0.000 1.039 36 Y CB 2.108 40.150 38.460 -0.698 0.000 1.271 36 Y HN 0.289 nan 8.280 nan 0.000 0.467 37 Q N 2.366 122.054 119.800 -0.186 0.000 2.282 37 Q HA 0.449 4.787 4.340 -0.004 0.000 0.260 37 Q C -1.518 174.352 176.000 -0.215 0.000 0.964 37 Q CA -0.774 54.808 55.803 -0.368 0.000 0.880 37 Q CB 1.982 30.553 28.738 -0.278 0.000 1.286 37 Q HN 0.817 nan 8.270 nan 0.000 0.445 38 Q N 2.916 122.610 119.800 -0.178 0.000 2.331 38 Q HA 0.416 4.754 4.340 -0.004 0.000 0.272 38 Q C -1.650 174.339 176.000 -0.018 0.000 1.062 38 Q CA -0.602 55.203 55.803 0.003 0.000 0.806 38 Q CB 1.891 30.758 28.738 0.215 0.000 1.312 38 Q HN 0.528 nan 8.270 nan 0.000 0.431 39 K N 2.974 123.376 120.400 0.004 0.000 2.208 39 K HA 0.541 4.859 4.320 -0.004 0.000 0.247 39 K C -2.581 174.038 176.600 0.032 0.000 0.953 39 K CA -2.083 54.216 56.287 0.020 0.000 0.837 39 K CB 1.437 33.949 32.500 0.020 0.000 1.131 39 K HN 0.390 nan 8.250 nan 0.000 0.431 40 P HA -0.062 nan 4.420 nan 0.000 0.261 40 P C 0.482 177.797 177.300 0.024 0.000 1.183 40 P CA 1.045 64.167 63.100 0.036 0.000 0.761 40 P CB 0.335 32.060 31.700 0.042 0.000 0.785 41 G N 1.484 110.294 108.800 0.017 0.000 2.179 41 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.260 41 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.260 41 G C 0.088 174.992 174.900 0.006 0.000 0.977 41 G CA -0.021 45.084 45.100 0.009 0.000 0.641 41 G HN 0.520 nan 8.290 nan 0.000 0.533 42 K N 0.095 120.501 120.400 0.010 0.000 2.340 42 K HA 0.810 5.128 4.320 -0.004 0.000 0.244 42 K C 0.421 177.027 176.600 0.011 0.000 0.973 42 K CA -0.120 56.172 56.287 0.009 0.000 0.828 42 K CB 1.911 34.418 32.500 0.012 0.000 1.226 42 K HN 0.645 nan 8.250 nan 0.000 0.437 43 A N 2.353 125.177 122.820 0.006 0.000 2.425 43 A HA 0.398 4.716 4.320 -0.004 0.000 0.242 43 A C -2.118 175.486 177.584 0.032 0.000 1.077 43 A CA -0.837 51.205 52.037 0.007 0.000 0.781 43 A CB -0.681 18.317 19.000 -0.002 0.000 1.020 43 A HN 0.349 nan 8.150 nan 0.000 0.494 44 P HA 0.202 nan 4.420 nan 0.000 0.269 44 P C -0.609 176.739 177.300 0.080 0.000 1.215 44 P CA -0.083 63.084 63.100 0.111 0.000 0.780 44 P CB 0.458 32.279 31.700 0.201 0.000 0.898 45 K N 1.493 121.936 120.400 0.071 0.000 2.292 45 K HA 0.390 4.708 4.320 -0.004 0.000 0.257 45 K C -0.425 176.236 176.600 0.102 0.000 0.940 45 K CA -0.554 55.762 56.287 0.048 0.000 0.811 45 K CB 0.936 33.423 32.500 -0.021 0.000 1.120 45 K HN 0.543 nan 8.250 nan 0.000 0.428 46 S N 4.298 120.048 115.700 0.084 0.000 2.548 46 S HA 0.233 4.700 4.470 -0.004 0.000 0.277 46 S C 0.786 175.395 174.600 0.016 0.000 1.315 46 S CA -0.656 57.565 58.200 0.035 0.000 1.050 46 S CB 0.842 63.918 63.200 -0.207 0.000 0.918 46 S HN 0.692 nan 8.310 nan 0.000 0.497 47 L N 1.730 122.957 121.223 0.007 0.000 2.519 47 L HA 0.466 4.803 4.340 -0.004 0.000 0.194 47 L C -0.059 176.843 176.870 0.054 0.000 1.072 47 L CA 0.086 54.902 54.840 -0.041 0.000 0.845 47 L CB 0.106 42.064 42.059 -0.169 0.000 1.138 47 L HN 0.543 nan 8.230 nan 0.000 0.487 48 I N -0.394 120.199 120.570 0.039 0.000 2.545 48 I HA 0.310 4.478 4.170 -0.004 0.000 0.292 48 I C -0.502 175.519 176.117 -0.160 0.000 1.040 48 I CA -0.039 61.242 61.300 -0.032 0.000 1.068 48 I CB 1.856 39.938 38.000 0.136 0.000 1.251 48 I HN -0.078 nan 8.210 nan 0.000 0.424 49 S N 3.023 118.519 115.700 -0.339 0.000 2.532 49 S HA 0.438 4.906 4.470 -0.004 0.000 0.301 49 S C 0.313 174.887 174.600 -0.044 0.000 1.083 49 S CA -0.140 57.855 58.200 -0.343 0.000 1.025 49 S CB 1.113 63.815 63.200 -0.830 0.000 1.056 49 S HN 0.761 nan 8.310 nan 0.000 0.494 50 S N 2.688 118.436 115.700 0.080 0.000 3.631 50 S HA -0.217 4.251 4.470 -0.004 0.000 0.366 50 S C 1.023 175.667 174.600 0.073 0.000 0.993 50 S CA 1.360 59.613 58.200 0.088 0.000 1.167 50 S CB -1.959 61.261 63.200 0.033 0.000 0.909 50 S HN 2.414 nan 8.310 nan 0.000 0.478 51 A N -0.978 121.889 122.820 0.078 0.000 3.925 51 A HA -0.316 4.002 4.320 -0.004 0.000 0.247 51 A C 1.637 179.348 177.584 0.212 0.000 0.630 51 A CA 2.491 54.640 52.037 0.186 0.000 1.174 51 A CB -2.575 16.592 19.000 0.278 0.000 1.222 51 A HN 2.275 nan 8.150 nan 0.000 0.676 52 S N -3.588 112.197 115.700 0.141 0.000 2.820 52 S HA 0.476 4.944 4.470 -0.004 0.000 0.265 52 S C -0.173 174.477 174.600 0.083 0.000 1.043 52 S CA 0.581 58.843 58.200 0.104 0.000 1.245 52 S CB -0.064 63.190 63.200 0.091 0.000 1.187 52 S HN 1.445 nan 8.310 nan 0.000 0.673 53 Y N 3.236 123.497 120.300 -0.064 0.000 2.326 53 Y HA 0.593 5.141 4.550 -0.004 0.000 0.337 53 Y C 0.179 175.983 175.900 -0.160 0.000 1.023 53 Y CA -0.920 57.116 58.100 -0.106 0.000 1.143 53 Y CB 0.886 39.264 38.460 -0.136 0.000 1.183 53 Y HN 0.069 nan 8.280 nan 0.000 0.485 54 R N 5.354 125.529 120.500 -0.540 0.000 2.316 54 R HA 0.100 4.437 4.340 -0.004 0.000 0.314 54 R C -0.948 175.130 176.300 -0.369 0.000 1.069 54 R CA -0.329 55.554 56.100 -0.361 0.000 0.959 54 R CB 0.325 30.468 30.300 -0.262 0.000 0.987 54 R HN 0.648 nan 8.270 nan 0.000 0.446 55 Y N 1.087 121.343 120.300 -0.072 0.000 2.652 55 Y HA -0.152 4.396 4.550 -0.003 0.000 0.344 55 Y C 1.338 177.216 175.900 -0.036 0.000 1.254 55 Y CA 0.803 58.914 58.100 0.018 0.000 1.480 55 Y CB 0.424 38.891 38.460 0.011 0.000 1.345 55 Y HN 0.504 nan 8.280 nan 0.000 0.617 56 S N 1.415 117.254 115.700 0.231 0.000 2.575 56 S HA 0.249 4.717 4.470 -0.004 0.000 0.295 56 S C 1.148 175.785 174.600 0.061 0.000 1.267 56 S CA 0.737 59.004 58.200 0.111 0.000 1.074 56 S CB -0.717 62.556 63.200 0.120 0.000 0.829 56 S HN 1.232 nan 8.310 nan 0.000 0.497 57 G N 2.994 111.809 108.800 0.026 0.000 2.205 57 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.261 57 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.261 57 G C 0.164 175.067 174.900 0.004 0.000 0.980 57 G CA 0.083 45.192 45.100 0.014 0.000 0.632 57 G HN 1.048 nan 8.290 nan 0.000 0.533 58 V N 3.003 122.912 119.914 -0.007 0.000 2.521 58 V HA 0.363 4.480 4.120 -0.004 0.000 0.286 58 V C -0.998 175.114 176.094 0.030 0.000 1.034 58 V CA -0.924 61.355 62.300 -0.036 0.000 1.045 58 V CB 0.984 32.754 31.823 -0.088 0.000 0.974 58 V HN 0.203 nan 8.190 nan 0.000 0.480 59 P HA 0.093 nan 4.420 nan 0.000 0.270 59 P C 0.795 178.194 177.300 0.165 0.000 1.223 59 P CA -0.137 63.056 63.100 0.155 0.000 0.785 59 P CB 0.453 32.284 31.700 0.217 0.000 0.923 60 S N 1.546 117.282 115.700 0.060 0.000 2.515 60 S HA -0.141 4.327 4.470 -0.004 0.000 0.231 60 S C 1.489 176.076 174.600 -0.022 0.000 0.987 60 S CA 0.269 58.476 58.200 0.012 0.000 0.936 60 S CB -0.715 62.474 63.200 -0.019 0.000 0.766 60 S HN 0.557 nan 8.310 nan 0.000 0.528 61 R N 0.180 120.644 120.500 -0.060 0.000 2.237 61 R HA 0.111 4.448 4.340 -0.004 0.000 0.219 61 R C -0.414 175.668 176.300 -0.364 0.000 1.080 61 R CA 0.350 56.314 56.100 -0.226 0.000 0.995 61 R CB -0.588 29.525 30.300 -0.312 0.000 0.875 61 R HN 0.411 nan 8.270 nan 0.000 0.462 62 F N 2.139 122.013 119.950 -0.126 0.000 2.410 62 F HA 0.273 4.798 4.527 -0.003 0.000 0.348 62 F C 0.472 176.173 175.800 -0.166 0.000 1.106 62 F CA -0.332 57.569 58.000 -0.165 0.000 1.163 62 F CB 1.558 40.476 39.000 -0.137 0.000 1.129 62 F HN 0.075 nan 8.300 nan 0.000 0.516 63 S N 1.370 117.040 115.700 -0.051 0.000 2.541 63 S HA 0.882 5.350 4.470 -0.004 0.000 0.271 63 S C -0.688 173.827 174.600 -0.141 0.000 1.133 63 S CA -0.874 57.279 58.200 -0.079 0.000 0.876 63 S CB 1.665 64.814 63.200 -0.084 0.000 1.105 63 S HN 0.911 nan 8.310 nan 0.000 0.470 64 G N 0.587 109.334 108.800 -0.087 0.000 2.448 64 G HA2 0.690 4.648 3.960 -0.004 0.000 0.324 64 G HA3 0.690 4.648 3.960 -0.004 0.000 0.324 64 G C -0.985 173.937 174.900 0.037 0.000 1.203 64 G CA -0.775 44.292 45.100 -0.055 0.000 0.954 64 G HN 0.899 nan 8.290 nan 0.000 0.480 65 S N -1.342 114.415 115.700 0.094 0.000 2.618 65 S HA 0.958 5.426 4.470 -0.004 0.000 0.277 65 S C -0.013 174.678 174.600 0.151 0.000 1.138 65 S CA 0.028 58.281 58.200 0.087 0.000 0.844 65 S CB 1.962 65.170 63.200 0.013 0.000 1.127 65 S HN 2.193 nan 8.310 nan 0.000 0.474 66 G N 0.741 109.568 108.800 0.045 0.000 2.459 66 G HA2 0.406 4.364 3.960 -0.004 0.000 0.685 66 G HA3 0.406 4.364 3.960 -0.004 0.000 0.685 66 G C -0.861 173.905 174.900 -0.223 0.000 1.303 66 G CA -0.241 44.754 45.100 -0.175 0.000 0.907 66 G HN 1.728 nan 8.290 nan 0.000 0.632 67 S N -0.702 114.661 115.700 -0.563 0.000 2.587 67 S HA 0.988 5.456 4.470 -0.004 0.000 0.269 67 S C 0.998 175.341 174.600 -0.428 0.000 1.154 67 S CA 0.703 58.720 58.200 -0.305 0.000 0.824 67 S CB 1.376 64.527 63.200 -0.081 0.000 1.118 67 S HN 3.092 nan 8.310 nan 0.000 0.462 68 G N 1.597 110.333 108.800 -0.106 0.000 2.950 68 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.299 68 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.299 68 G C 0.843 175.752 174.900 0.014 0.000 1.310 68 G CA 1.440 46.506 45.100 -0.057 0.000 0.994 68 G HN 2.249 nan 8.290 nan 0.000 0.575 69 T N -2.254 112.235 114.554 -0.109 0.000 3.004 69 T HA 0.416 4.764 4.350 -0.004 0.000 0.266 69 T C -0.045 174.615 174.700 -0.066 0.000 0.986 69 T CA 0.982 63.103 62.100 0.034 0.000 0.902 69 T CB 0.714 69.597 68.868 0.026 0.000 1.118 69 T HN 0.474 nan 8.240 nan 0.000 0.522 70 D N 1.214 121.357 120.400 -0.428 0.000 2.344 70 D HA 0.542 5.180 4.640 -0.004 0.000 0.239 70 D C -1.325 174.590 176.300 -0.641 0.000 1.064 70 D CA -0.264 53.552 54.000 -0.307 0.000 0.829 70 D CB 1.424 42.115 40.800 -0.182 0.000 1.129 70 D HN 0.232 nan 8.370 nan 0.000 0.506 71 F N 0.419 120.441 119.950 0.119 0.000 2.576 71 F HA 0.446 4.971 4.527 -0.003 0.000 0.313 71 F C 0.675 176.670 175.800 0.325 0.000 1.078 71 F CA -0.761 57.369 58.000 0.217 0.000 0.921 71 F CB 2.280 41.422 39.000 0.237 0.000 1.232 71 F HN 0.034 nan 8.300 nan 0.000 0.459 72 T N 0.327 115.129 114.554 0.413 0.000 2.900 72 T HA 0.753 5.101 4.350 -0.004 0.000 0.295 72 T C -1.653 172.914 174.700 -0.221 0.000 1.044 72 T CA -0.786 61.406 62.100 0.154 0.000 0.995 72 T CB 1.946 70.823 68.868 0.016 0.000 1.072 72 T HN 0.555 nan 8.240 nan 0.000 0.473 73 L N 1.761 122.549 121.223 -0.726 0.000 2.341 73 L HA 0.753 5.090 4.340 -0.004 0.000 0.278 73 L C -0.584 175.965 176.870 -0.536 0.000 1.005 73 L CA 0.043 54.307 54.840 -0.960 0.000 0.818 73 L CB 2.036 43.068 42.059 -1.712 0.000 1.259 73 L HN 0.985 nan 8.230 nan 0.000 0.418 74 T N 6.095 120.415 114.554 -0.390 0.000 2.841 74 T HA 0.622 4.970 4.350 -0.004 0.000 0.283 74 T C -0.370 174.113 174.700 -0.362 0.000 1.000 74 T CA -0.150 61.762 62.100 -0.313 0.000 0.977 74 T CB 1.095 69.832 68.868 -0.218 0.000 0.979 74 T HN 0.412 nan 8.240 nan 0.000 0.446 75 I N 2.758 123.078 120.570 -0.418 0.000 2.354 75 I HA 0.213 4.381 4.170 -0.004 0.000 0.286 75 I C 1.502 177.388 176.117 -0.385 0.000 1.007 75 I CA -0.583 60.385 61.300 -0.554 0.000 1.167 75 I CB 1.707 39.289 38.000 -0.696 0.000 1.320 75 I HN 0.763 nan 8.210 nan 0.000 0.458 76 S N 2.777 118.276 115.700 -0.335 0.000 2.428 76 S HA -0.037 4.431 4.470 -0.004 0.000 0.230 76 S C 0.897 175.386 174.600 -0.186 0.000 1.014 76 S CA 0.455 58.523 58.200 -0.220 0.000 0.957 76 S CB 0.104 63.198 63.200 -0.177 0.000 0.784 76 S HN 0.585 nan 8.310 nan 0.000 0.499 77 S N 0.280 115.849 115.700 -0.218 0.000 2.387 77 S HA 0.424 4.892 4.470 -0.004 0.000 0.211 77 S C -0.719 173.774 174.600 -0.178 0.000 1.055 77 S CA -0.761 57.345 58.200 -0.157 0.000 1.133 77 S CB -0.048 63.085 63.200 -0.111 0.000 1.235 77 S HN 0.438 nan 8.310 nan 0.000 0.425 78 L N 4.502 125.616 121.223 -0.181 0.000 2.540 78 L HA 0.195 4.532 4.340 -0.004 0.000 0.276 78 L C 0.651 177.472 176.870 -0.081 0.000 1.212 78 L CA 0.368 55.075 54.840 -0.221 0.000 0.893 78 L CB 0.411 42.313 42.059 -0.262 0.000 1.138 78 L HN 0.571 nan 8.230 nan 0.000 0.491 79 Q N 4.375 124.133 119.800 -0.071 0.000 2.297 79 Q HA 0.308 4.646 4.340 -0.004 0.000 0.269 79 Q C -1.841 174.283 176.000 0.206 0.000 1.051 79 Q CA -1.956 53.883 55.803 0.060 0.000 0.869 79 Q CB 1.205 29.965 28.738 0.036 0.000 1.346 79 Q HN 0.298 nan 8.270 nan 0.000 0.457 80 P HA -0.158 nan 4.420 nan 0.000 0.219 80 P C 0.218 177.722 177.300 0.340 0.000 1.146 80 P CA 1.323 64.627 63.100 0.341 0.000 0.808 80 P CB 0.347 32.132 31.700 0.141 0.000 0.779 81 E N -0.887 119.437 120.200 0.207 0.000 2.482 81 E HA -0.085 4.263 4.350 -0.004 0.000 0.196 81 E C 0.965 177.676 176.600 0.184 0.000 1.047 81 E CA 0.681 57.183 56.400 0.171 0.000 0.869 81 E CB -0.640 29.134 29.700 0.124 0.000 0.836 81 E HN 0.311 nan 8.360 nan 0.000 0.520 82 D N -0.264 120.225 120.400 0.149 0.000 2.350 82 D HA 0.011 4.649 4.640 -0.004 0.000 0.213 82 D C -0.424 175.889 176.300 0.022 0.000 1.031 82 D CA 0.093 54.158 54.000 0.109 0.000 0.861 82 D CB 0.022 40.782 40.800 -0.066 0.000 0.926 82 D HN 0.140 nan 8.370 nan 0.000 0.520 83 F N 1.435 121.485 119.950 0.166 0.000 2.471 83 F HA 0.435 4.960 4.527 -0.004 0.000 0.365 83 F C 0.938 176.805 175.800 0.112 0.000 1.095 83 F CA -0.204 57.888 58.000 0.153 0.000 1.174 83 F CB 0.575 39.631 39.000 0.094 0.000 1.105 83 F HN -0.157 nan 8.300 nan 0.000 0.535 84 A N 1.791 124.736 122.820 0.209 0.000 2.456 84 A HA 0.660 4.978 4.320 -0.004 0.000 0.294 84 A C -0.983 176.583 177.584 -0.030 0.000 1.057 84 A CA -0.931 51.113 52.037 0.012 0.000 0.623 84 A CB 0.546 19.431 19.000 -0.192 0.000 1.338 84 A HN 0.334 nan 8.150 nan 0.000 0.464 85 T N 1.110 115.605 114.554 -0.097 0.000 2.799 85 T HA 0.613 4.961 4.350 -0.004 0.000 0.286 85 T C -1.311 173.296 174.700 -0.156 0.000 0.973 85 T CA 0.462 62.581 62.100 0.033 0.000 1.035 85 T CB 0.090 69.052 68.868 0.157 0.000 0.932 85 T HN 0.337 nan 8.240 nan 0.000 0.469 86 Y N 3.101 123.545 120.300 0.239 0.000 2.377 86 Y HA 0.639 5.187 4.550 -0.003 0.000 0.339 86 Y C -0.121 176.010 175.900 0.386 0.000 1.011 86 Y CA -1.321 56.908 58.100 0.215 0.000 1.093 86 Y CB 1.148 39.737 38.460 0.215 0.000 1.201 86 Y HN 0.654 nan 8.280 nan 0.000 0.455 87 F N 0.376 120.648 119.950 0.536 0.000 2.599 87 F HA 0.793 5.318 4.527 -0.004 0.000 0.311 87 F C -0.696 175.282 175.800 0.297 0.000 1.076 87 F CA -1.857 56.387 58.000 0.407 0.000 0.937 87 F CB 0.381 39.556 39.000 0.293 0.000 1.282 87 F HN 0.556 nan 8.300 nan 0.000 0.460 88 C N 1.033 120.376 119.300 0.073 0.000 2.349 88 C HA 0.855 5.312 4.460 -0.004 0.000 0.361 88 C C -0.632 174.313 174.990 -0.075 0.000 1.189 88 C CA -0.420 58.260 59.018 -0.563 0.000 2.155 88 C CB 1.512 28.521 27.740 -1.218 0.000 2.336 88 C HN 1.103 nan 8.230 nan 0.000 0.540 89 Q N 1.108 120.745 119.800 -0.272 0.000 2.309 89 Q HA 0.461 4.798 4.340 -0.004 0.000 0.273 89 Q C -1.620 174.120 176.000 -0.434 0.000 1.040 89 Q CA -0.087 55.513 55.803 -0.338 0.000 0.834 89 Q CB 2.289 30.817 28.738 -0.350 0.000 1.345 89 Q HN 0.963 nan 8.270 nan 0.000 0.414 90 Q N 1.909 121.433 119.800 -0.460 0.000 2.245 90 Q HA 0.365 4.702 4.340 -0.004 0.000 0.256 90 Q C -1.027 174.622 176.000 -0.585 0.000 0.942 90 Q CA -0.239 55.240 55.803 -0.540 0.000 0.896 90 Q CB 0.756 29.233 28.738 -0.437 0.000 1.272 90 Q HN 0.682 nan 8.270 nan 0.000 0.442 91 Y N -0.647 119.203 120.300 -0.749 0.000 2.719 91 Y HA 0.451 4.999 4.550 -0.004 0.000 0.251 91 Y C 0.270 175.732 175.900 -0.730 0.000 1.159 91 Y CA -0.824 56.477 58.100 -1.331 0.000 1.166 91 Y CB 0.197 37.759 38.460 -1.495 0.000 1.219 91 Y HN 0.720 nan 8.280 nan 0.000 0.551 92 D N 1.990 122.037 120.400 -0.588 0.000 2.117 92 D HA -0.039 4.599 4.640 -0.004 0.000 0.198 92 D C 0.714 176.893 176.300 -0.201 0.000 0.982 92 D CA 2.172 55.960 54.000 -0.353 0.000 0.828 92 D CB 0.335 40.955 40.800 -0.300 0.000 0.967 92 D HN 0.483 nan 8.370 nan 0.000 0.464 93 T N -3.838 110.619 114.554 -0.163 0.000 2.816 93 T HA 0.457 4.804 4.350 -0.004 0.000 0.299 93 T C -0.858 173.829 174.700 -0.021 0.000 1.230 93 T CA -0.938 61.102 62.100 -0.099 0.000 1.007 93 T CB 0.807 69.665 68.868 -0.017 0.000 1.289 93 T HN -0.033 nan 8.240 nan 0.000 0.508 94 Y N 1.616 122.014 120.300 0.164 0.000 2.334 94 Y HA 0.538 5.085 4.550 -0.004 0.000 0.328 94 Y C -1.610 174.329 175.900 0.064 0.000 1.130 94 Y CA -1.790 56.372 58.100 0.104 0.000 1.163 94 Y CB 0.970 39.431 38.460 0.001 0.000 1.207 94 Y HN 0.528 nan 8.280 nan 0.000 0.471 95 P HA 0.118 nan 4.420 nan 0.000 0.278 95 P C -0.863 176.613 177.300 0.295 0.000 1.238 95 P CA -0.331 62.915 63.100 0.244 0.000 0.794 95 P CB 0.623 32.407 31.700 0.141 0.000 0.955 96 F N 1.177 121.182 119.950 0.093 0.000 2.602 96 F HA 0.186 4.710 4.527 -0.004 0.000 0.367 96 F C 1.504 177.270 175.800 -0.056 0.000 1.126 96 F CA 0.027 58.000 58.000 -0.046 0.000 1.321 96 F CB -0.523 38.451 39.000 -0.044 0.000 1.094 96 F HN 0.280 nan 8.300 nan 0.000 0.594 97 T N 0.506 115.066 114.554 0.009 0.000 2.909 97 T HA 0.746 5.094 4.350 -0.004 0.000 0.299 97 T C -0.956 173.648 174.700 -0.160 0.000 1.073 97 T CA -0.829 61.280 62.100 0.014 0.000 0.999 97 T CB 1.555 70.449 68.868 0.042 0.000 1.098 97 T HN 0.161 nan 8.240 nan 0.000 0.477 98 F N 0.450 120.405 119.950 0.007 0.000 2.492 98 F HA 0.688 5.213 4.527 -0.003 0.000 0.327 98 F C 1.311 177.101 175.800 -0.016 0.000 1.079 98 F CA -0.705 57.291 58.000 -0.007 0.000 0.967 98 F CB 1.671 40.616 39.000 -0.092 0.000 1.169 98 F HN 1.003 nan 8.300 nan 0.000 0.472 99 G N 0.496 109.419 108.800 0.205 0.000 2.667 99 G HA2 0.175 4.133 3.960 -0.004 0.000 0.250 99 G HA3 0.175 4.133 3.960 -0.004 0.000 0.250 99 G C 0.176 175.165 174.900 0.148 0.000 1.212 99 G CA -0.426 44.766 45.100 0.153 0.000 0.874 99 G HN 0.565 nan 8.290 nan 0.000 0.561 100 Q N -0.168 119.706 119.800 0.123 0.000 2.320 100 Q HA 0.234 4.572 4.340 -0.004 0.000 0.201 100 Q C 1.156 177.235 176.000 0.133 0.000 0.910 100 Q CA 0.619 56.472 55.803 0.083 0.000 0.946 100 Q CB 0.181 28.961 28.738 0.070 0.000 1.062 100 Q HN 1.200 nan 8.270 nan 0.000 0.503 101 G N 0.629 109.575 108.800 0.244 0.000 2.721 101 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.686 101 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.686 101 G C -0.695 174.379 174.900 0.290 0.000 1.236 101 G CA -0.563 44.739 45.100 0.336 0.000 0.786 101 G HN 0.065 nan 8.290 nan 0.000 0.616 102 T N 2.082 116.843 114.554 0.346 0.000 2.809 102 T HA 0.520 4.868 4.350 -0.004 0.000 0.284 102 T C 0.241 175.125 174.700 0.308 0.000 0.992 102 T CA -0.561 61.715 62.100 0.293 0.000 0.957 102 T CB 1.537 70.580 68.868 0.292 0.000 0.942 102 T HN 0.700 nan 8.240 nan 0.000 0.439 103 K N 3.438 123.985 120.400 0.246 0.000 2.248 103 K HA 0.488 4.806 4.320 -0.004 0.000 0.281 103 K C -0.741 176.017 176.600 0.262 0.000 1.054 103 K CA -0.533 55.900 56.287 0.242 0.000 0.903 103 K CB 0.580 33.198 32.500 0.198 0.000 1.077 103 K HN 0.330 nan 8.250 nan 0.000 0.474 104 V N 5.067 125.168 119.914 0.311 0.000 2.348 104 V HA 0.193 4.311 4.120 -0.004 0.000 0.270 104 V C -0.336 176.027 176.094 0.449 0.000 1.037 104 V CA -0.508 61.983 62.300 0.318 0.000 0.872 104 V CB 0.798 32.769 31.823 0.247 0.000 1.002 104 V HN 0.826 nan 8.190 nan 0.000 0.464 105 E N 4.003 124.463 120.200 0.433 0.000 2.235 105 E HA 0.593 4.941 4.350 -0.004 0.000 0.265 105 E C -0.713 176.084 176.600 0.327 0.000 0.940 105 E CA -0.878 55.760 56.400 0.397 0.000 0.819 105 E CB 2.380 32.277 29.700 0.328 0.000 1.206 105 E HN 0.537 nan 8.360 nan 0.000 0.409 106 I N 1.994 122.500 120.570 -0.107 0.000 2.471 106 I HA 0.091 4.258 4.170 -0.004 0.000 0.286 106 I C 0.376 176.401 176.117 -0.154 0.000 1.079 106 I CA -0.213 60.814 61.300 -0.455 0.000 1.398 106 I CB 0.347 37.863 38.000 -0.807 0.000 1.403 106 I HN 0.296 nan 8.210 nan 0.000 0.530 107 K N 7.842 128.206 120.400 -0.060 0.000 2.276 107 K HA 0.374 4.692 4.320 -0.004 0.000 0.283 107 K C -0.265 176.155 176.600 -0.300 0.000 1.044 107 K CA -0.371 55.882 56.287 -0.056 0.000 0.944 107 K CB 0.758 33.302 32.500 0.074 0.000 1.012 107 K HN 0.719 nan 8.250 nan 0.000 0.472 108 R N 0.515 120.641 120.500 -0.625 0.000 2.846 108 R HA 0.372 4.710 4.340 -0.004 0.000 0.263 108 R C -0.841 175.270 176.300 -0.316 0.000 1.080 108 R CA -0.989 54.817 56.100 -0.491 0.000 0.961 108 R CB 0.202 30.165 30.300 -0.562 0.000 1.231 108 R HN 0.565 nan 8.270 nan 0.000 0.465 109 T N -0.950 113.518 114.554 -0.143 0.000 2.855 109 T HA 0.208 4.556 4.350 -0.004 0.000 0.314 109 T C 0.623 175.408 174.700 0.143 0.000 1.077 109 T CA -0.766 61.341 62.100 0.013 0.000 1.095 109 T CB 0.711 69.586 68.868 0.012 0.000 0.987 109 T HN 0.303 nan 8.240 nan 0.000 0.546 110 V N 1.911 121.956 119.914 0.218 0.000 2.599 110 V HA 0.455 4.573 4.120 -0.004 0.000 0.300 110 V C 0.735 176.978 176.094 0.248 0.000 1.034 110 V CA 0.112 62.592 62.300 0.301 0.000 1.115 110 V CB -0.090 31.857 31.823 0.207 0.000 0.934 110 V HN 1.244 nan 8.190 nan 0.000 0.485 111 A N 4.710 127.726 122.820 0.326 0.000 2.353 111 A HA 0.833 5.150 4.320 -0.004 0.000 0.299 111 A C -0.019 177.708 177.584 0.238 0.000 1.089 111 A CA -0.243 51.933 52.037 0.232 0.000 0.736 111 A CB 1.290 20.403 19.000 0.190 0.000 1.195 111 A HN 1.278 nan 8.150 nan 0.000 0.447 112 A N 4.069 126.982 122.820 0.155 0.000 2.407 112 A HA 0.685 5.002 4.320 -0.004 0.000 0.248 112 A C -2.263 175.321 177.584 -0.000 0.000 1.082 112 A CA -1.189 50.886 52.037 0.063 0.000 0.785 112 A CB -0.361 18.677 19.000 0.064 0.000 1.020 112 A HN 0.591 nan 8.150 nan 0.000 0.489 113 P HA 0.197 nan 4.420 nan 0.000 0.275 113 P C -0.538 176.728 177.300 -0.056 0.000 1.228 113 P CA -0.134 62.936 63.100 -0.049 0.000 0.786 113 P CB 0.837 32.371 31.700 -0.277 0.000 0.927 114 S N 0.921 116.624 115.700 0.006 0.000 2.537 114 S HA 0.364 4.832 4.470 -0.004 0.000 0.275 114 S C 0.168 174.623 174.600 -0.243 0.000 1.272 114 S CA -0.575 57.548 58.200 -0.127 0.000 1.050 114 S CB 0.545 63.760 63.200 0.024 0.000 0.961 114 S HN 0.219 nan 8.310 nan 0.000 0.496 115 V N 3.912 123.504 119.914 -0.537 0.000 2.555 115 V HA 0.620 4.738 4.120 -0.004 0.000 0.302 115 V C -0.983 174.669 176.094 -0.736 0.000 1.038 115 V CA -0.619 61.428 62.300 -0.421 0.000 0.887 115 V CB 0.902 32.553 31.823 -0.286 0.000 0.991 115 V HN 0.803 nan 8.190 nan 0.000 0.434 116 F N 4.031 123.912 119.950 -0.116 0.000 2.578 116 F HA 0.662 5.187 4.527 -0.003 0.000 0.311 116 F C -0.303 175.300 175.800 -0.328 0.000 1.094 116 F CA -0.539 57.306 58.000 -0.258 0.000 0.923 116 F CB 2.020 40.824 39.000 -0.327 0.000 1.230 116 F HN 0.318 nan 8.300 nan 0.000 0.450 117 I N 2.778 123.226 120.570 -0.204 0.000 2.509 117 I HA 0.571 4.739 4.170 -0.004 0.000 0.293 117 I C -1.702 174.266 176.117 -0.247 0.000 1.020 117 I CA -0.723 60.547 61.300 -0.051 0.000 1.088 117 I CB 1.454 39.581 38.000 0.212 0.000 1.267 117 I HN 0.478 nan 8.210 nan 0.000 0.430 118 F N 7.746 127.839 119.950 0.238 0.000 2.477 118 F HA 0.521 5.046 4.527 -0.003 0.000 0.335 118 F C -2.181 173.576 175.800 -0.071 0.000 1.130 118 F CA -2.111 55.917 58.000 0.047 0.000 0.948 118 F CB 1.320 40.349 39.000 0.047 0.000 1.154 118 F HN 0.269 nan 8.300 nan 0.000 0.439 119 P HA 0.216 nan 4.420 nan 0.000 0.274 119 P C -2.604 174.576 177.300 -0.200 0.000 1.256 119 P CA -1.490 61.297 63.100 -0.522 0.000 0.795 119 P CB -0.133 30.992 31.700 -0.958 0.000 1.038 120 P HA 0.042 nan 4.420 nan 0.000 0.269 120 P C -0.042 177.143 177.300 -0.191 0.000 1.215 120 P CA 0.008 62.950 63.100 -0.264 0.000 0.780 120 P CB 0.026 31.434 31.700 -0.487 0.000 0.898 121 S N 0.423 116.037 115.700 -0.144 0.000 2.576 121 S HA 0.092 4.559 4.470 -0.004 0.000 0.276 121 S C 0.765 175.309 174.600 -0.093 0.000 1.339 121 S CA -0.356 57.783 58.200 -0.102 0.000 1.039 121 S CB 0.300 63.449 63.200 -0.086 0.000 0.902 121 S HN 0.329 nan 8.310 nan 0.000 0.516 122 D N 1.220 121.584 120.400 -0.059 0.000 2.144 122 D HA -0.131 4.507 4.640 -0.004 0.000 0.199 122 D C 1.674 177.950 176.300 -0.039 0.000 0.984 122 D CA 1.359 55.337 54.000 -0.036 0.000 0.834 122 D CB -0.261 40.529 40.800 -0.016 0.000 0.955 122 D HN 0.862 nan 8.370 nan 0.000 0.465 123 E N 0.581 120.755 120.200 -0.043 0.000 2.038 123 E HA -0.227 4.120 4.350 -0.004 0.000 0.195 123 E C 2.045 178.616 176.600 -0.048 0.000 1.000 123 E CA 0.977 57.353 56.400 -0.040 0.000 0.803 123 E CB 0.052 29.728 29.700 -0.041 0.000 0.750 123 E HN 0.256 nan 8.360 nan 0.000 0.448 124 Q N -0.065 119.695 119.800 -0.067 0.000 2.084 124 Q HA -0.182 4.155 4.340 -0.004 0.000 0.202 124 Q C 2.308 178.262 176.000 -0.077 0.000 0.978 124 Q CA 0.885 56.642 55.803 -0.076 0.000 0.844 124 Q CB 0.003 28.682 28.738 -0.100 0.000 0.898 124 Q HN 0.230 nan 8.270 nan 0.000 0.426 125 L N 1.551 122.719 121.223 -0.091 0.000 2.043 125 L HA -0.216 4.121 4.340 -0.004 0.000 0.212 125 L C 2.205 179.056 176.870 -0.031 0.000 1.075 125 L CA 1.830 56.624 54.840 -0.076 0.000 0.752 125 L CB -0.759 41.261 42.059 -0.064 0.000 0.891 125 L HN 0.175 nan 8.230 nan 0.000 0.432 126 K N -0.711 119.674 120.400 -0.025 0.000 2.160 126 K HA -0.155 4.163 4.320 -0.004 0.000 0.206 126 K C 1.865 178.457 176.600 -0.013 0.000 1.047 126 K CA 1.620 57.899 56.287 -0.012 0.000 0.930 126 K CB -0.096 32.397 32.500 -0.012 0.000 0.720 126 K HN 0.522 nan 8.250 nan 0.000 0.450 127 S N -1.333 114.354 115.700 -0.023 0.000 2.603 127 S HA 0.108 4.575 4.470 -0.004 0.000 0.220 127 S C 1.145 175.733 174.600 -0.019 0.000 0.967 127 S CA 0.505 58.692 58.200 -0.021 0.000 0.920 127 S CB 0.568 63.752 63.200 -0.027 0.000 0.773 127 S HN 0.436 nan 8.310 nan 0.000 0.529 128 G N 0.463 109.253 108.800 -0.017 0.000 2.179 128 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.220 128 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.220 128 G C 0.120 175.011 174.900 -0.015 0.000 0.990 128 G CA 0.042 45.137 45.100 -0.009 0.000 0.646 128 G HN 1.337 nan 8.290 nan 0.000 0.517 129 T N -2.390 112.141 114.554 -0.039 0.000 2.900 129 T HA 0.885 5.232 4.350 -0.004 0.000 0.303 129 T C -0.563 174.069 174.700 -0.114 0.000 1.142 129 T CA 0.184 62.251 62.100 -0.055 0.000 1.007 129 T CB 2.331 71.169 68.868 -0.049 0.000 1.156 129 T HN 1.827 nan 8.240 nan 0.000 0.490 130 A N 1.500 124.227 122.820 -0.154 0.000 2.332 130 A HA 0.731 5.048 4.320 -0.004 0.000 0.300 130 A C -0.243 177.194 177.584 -0.245 0.000 1.153 130 A CA -0.803 51.051 52.037 -0.306 0.000 0.764 130 A CB 1.166 19.843 19.000 -0.539 0.000 1.174 130 A HN 0.788 nan 8.150 nan 0.000 0.467 131 S N 1.355 116.923 115.700 -0.221 0.000 2.438 131 S HA 0.536 5.004 4.470 -0.004 0.000 0.316 131 S C -0.217 174.292 174.600 -0.151 0.000 1.084 131 S CA -0.490 57.614 58.200 -0.159 0.000 1.107 131 S CB 1.222 64.362 63.200 -0.100 0.000 0.981 131 S HN 0.598 nan 8.310 nan 0.000 0.466 132 V N 3.911 123.730 119.914 -0.159 0.000 2.435 132 V HA 0.520 4.638 4.120 -0.004 0.000 0.290 132 V C -0.210 175.960 176.094 0.127 0.000 1.030 132 V CA -0.696 61.587 62.300 -0.028 0.000 0.881 132 V CB 1.479 33.236 31.823 -0.111 0.000 0.983 132 V HN 0.639 nan 8.190 nan 0.000 0.445 133 V N 3.741 123.904 119.914 0.415 0.000 2.495 133 V HA 0.417 4.535 4.120 -0.004 0.000 0.298 133 V C -0.254 176.265 176.094 0.707 0.000 1.031 133 V CA -0.482 62.141 62.300 0.538 0.000 0.871 133 V CB 1.809 33.871 31.823 0.398 0.000 0.988 133 V HN 1.031 nan 8.190 nan 0.000 0.432 134 c N 7.047 126.020 118.600 0.622 0.000 2.345 134 c HA 0.795 5.362 4.570 -0.004 0.000 0.323 134 c C -0.548 173.707 174.090 0.276 0.000 1.276 134 c CA -0.593 55.911 56.329 0.291 0.000 1.543 134 c CB 0.368 42.795 42.510 -0.138 0.000 2.211 134 c HN 0.845 nan 8.230 nan 0.000 0.493 135 L N 6.769 128.165 121.223 0.289 0.000 2.296 135 L HA 0.754 5.091 4.340 -0.004 0.000 0.286 135 L C -1.167 175.849 176.870 0.244 0.000 1.023 135 L CA -0.136 54.902 54.840 0.331 0.000 0.812 135 L CB 1.339 43.695 42.059 0.495 0.000 1.223 135 L HN 0.605 nan 8.230 nan 0.000 0.421 136 L N 5.155 126.504 121.223 0.210 0.000 2.295 136 L HA 0.483 4.821 4.340 -0.004 0.000 0.281 136 L C -0.428 176.660 176.870 0.362 0.000 1.018 136 L CA -0.044 54.890 54.840 0.155 0.000 0.841 136 L CB 0.978 42.997 42.059 -0.066 0.000 1.218 136 L HN 0.647 nan 8.230 nan 0.000 0.424 137 N N 2.733 121.637 118.700 0.341 0.000 2.419 137 N HA 0.342 5.080 4.740 -0.004 0.000 0.277 137 N C -0.615 175.070 175.510 0.291 0.000 1.006 137 N CA -0.330 52.915 53.050 0.325 0.000 0.923 137 N CB 0.446 39.141 38.487 0.347 0.000 1.140 137 N HN 0.531 nan 8.380 nan 0.000 0.488 138 N N 1.753 120.573 118.700 0.199 0.000 2.648 138 N HA -0.226 4.512 4.740 -0.004 0.000 0.265 138 N C -1.439 174.158 175.510 0.145 0.000 1.100 138 N CA 0.544 53.648 53.050 0.091 0.000 0.715 138 N CB -1.322 37.213 38.487 0.079 0.000 0.881 138 N HN 0.428 nan 8.380 nan 0.000 0.548 139 F N -0.993 118.998 119.950 0.068 0.000 2.598 139 F HA 0.861 5.386 4.527 -0.004 0.000 0.327 139 F C -0.574 175.370 175.800 0.239 0.000 1.057 139 F CA -1.366 56.645 58.000 0.018 0.000 0.957 139 F CB 1.310 40.145 39.000 -0.275 0.000 1.278 139 F HN 0.047 nan 8.300 nan 0.000 0.484 140 Y N 1.845 122.352 120.300 0.345 0.000 2.480 140 Y HA 0.505 5.053 4.550 -0.004 0.000 0.329 140 Y C -2.979 173.226 175.900 0.509 0.000 1.127 140 Y CA -2.138 56.188 58.100 0.377 0.000 1.037 140 Y CB 2.443 41.007 38.460 0.172 0.000 1.320 140 Y HN 0.526 nan 8.280 nan 0.000 0.446 141 P HA 0.169 nan 4.420 nan 0.000 0.277 141 P C 0.074 177.333 177.300 -0.069 0.000 1.276 141 P CA -0.077 62.533 63.100 -0.816 0.000 0.788 141 P CB 1.086 32.437 31.700 -0.582 0.000 1.114 142 R N 0.849 121.164 120.500 -0.307 0.000 2.103 142 R HA -0.175 4.162 4.340 -0.004 0.000 0.242 142 R C 0.870 177.212 176.300 0.070 0.000 1.142 142 R CA 1.436 57.333 56.100 -0.339 0.000 0.960 142 R CB -1.392 28.503 30.300 -0.676 0.000 0.858 142 R HN 0.600 nan 8.270 nan 0.000 0.439 143 E N 0.193 120.385 120.200 -0.013 0.000 2.585 143 E HA 0.152 4.499 4.350 -0.004 0.000 0.252 143 E C -1.401 175.228 176.600 0.049 0.000 0.981 143 E CA 0.586 56.980 56.400 -0.010 0.000 0.943 143 E CB 0.166 29.823 29.700 -0.072 0.000 0.923 143 E HN 0.433 nan 8.360 nan 0.000 0.486 144 A N 5.167 127.996 122.820 0.015 0.000 2.540 144 A HA 0.340 4.658 4.320 -0.004 0.000 0.297 144 A C -1.236 176.310 177.584 -0.063 0.000 1.056 144 A CA -0.853 51.162 52.037 -0.036 0.000 0.700 144 A CB 1.549 20.427 19.000 -0.204 0.000 1.280 144 A HN 0.585 nan 8.150 nan 0.000 0.398 145 K N 2.173 122.527 120.400 -0.077 0.000 2.265 145 K HA 0.651 4.969 4.320 -0.004 0.000 0.267 145 K C -1.509 175.027 176.600 -0.107 0.000 0.994 145 K CA -0.345 55.899 56.287 -0.072 0.000 0.860 145 K CB 1.310 33.774 32.500 -0.060 0.000 1.099 145 K HN 0.475 nan 8.250 nan 0.000 0.448 146 V N 4.932 124.783 119.914 -0.105 0.000 2.444 146 V HA 0.299 4.416 4.120 -0.004 0.000 0.294 146 V C -0.664 175.334 176.094 -0.161 0.000 1.022 146 V CA -0.803 61.394 62.300 -0.172 0.000 0.850 146 V CB 1.511 33.229 31.823 -0.176 0.000 0.992 146 V HN 0.800 nan 8.190 nan 0.000 0.426 147 Q N 3.011 122.683 119.800 -0.212 0.000 2.353 147 Q HA 0.456 4.793 4.340 -0.004 0.000 0.268 147 Q C -1.580 174.298 176.000 -0.202 0.000 1.045 147 Q CA -0.539 55.190 55.803 -0.123 0.000 0.811 147 Q CB 2.939 31.635 28.738 -0.071 0.000 1.305 147 Q HN 0.722 nan 8.270 nan 0.000 0.447 148 W N 2.256 123.552 121.300 -0.005 0.000 2.433 148 W HA 0.392 5.050 4.660 -0.004 0.000 0.315 148 W C -0.062 176.430 176.519 -0.045 0.000 1.087 148 W CA -0.428 56.914 57.345 -0.004 0.000 1.205 148 W CB 1.211 30.689 29.460 0.029 0.000 1.288 148 W HN 0.182 nan 8.180 nan 0.000 0.504 149 K N 2.787 123.296 120.400 0.181 0.000 2.426 149 K HA 0.591 4.908 4.320 -0.004 0.000 0.254 149 K C -1.375 175.177 176.600 -0.080 0.000 0.936 149 K CA -1.012 55.286 56.287 0.019 0.000 0.801 149 K CB 2.478 34.956 32.500 -0.037 0.000 1.139 149 K HN 0.136 nan 8.250 nan 0.000 0.424 150 V N 3.056 122.835 119.914 -0.225 0.000 2.407 150 V HA 0.100 4.218 4.120 -0.004 0.000 0.291 150 V C -0.407 175.426 176.094 -0.434 0.000 1.018 150 V CA -0.704 61.282 62.300 -0.524 0.000 0.842 150 V CB 1.270 32.668 31.823 -0.708 0.000 0.996 150 V HN 0.850 nan 8.190 nan 0.000 0.426 151 D N 4.942 125.123 120.400 -0.365 0.000 2.686 151 D HA -0.202 4.436 4.640 -0.004 0.000 0.235 151 D C 0.939 177.157 176.300 -0.137 0.000 1.160 151 D CA 1.257 55.141 54.000 -0.193 0.000 0.645 151 D CB -0.743 39.995 40.800 -0.102 0.000 1.039 151 D HN 0.892 nan 8.370 nan 0.000 0.423 152 N N -3.553 115.068 118.700 -0.131 0.000 2.936 152 N HA -0.227 4.511 4.740 -0.004 0.000 0.236 152 N C 0.166 175.627 175.510 -0.081 0.000 0.930 152 N CA 1.390 54.387 53.050 -0.089 0.000 0.966 152 N CB -1.391 37.058 38.487 -0.064 0.000 1.090 152 N HN 0.583 nan 8.380 nan 0.000 0.592 153 A N 1.100 123.855 122.820 -0.109 0.000 2.252 153 A HA 0.545 4.862 4.320 -0.004 0.000 0.309 153 A C 0.544 178.088 177.584 -0.067 0.000 1.285 153 A CA -0.471 51.513 52.037 -0.088 0.000 0.900 153 A CB 0.597 19.530 19.000 -0.111 0.000 1.157 153 A HN 0.292 nan 8.150 nan 0.000 0.536 154 L N 3.039 124.242 121.223 -0.033 0.000 2.513 154 L HA 0.086 4.424 4.340 -0.004 0.000 0.272 154 L C -0.178 176.699 176.870 0.012 0.000 1.187 154 L CA -0.011 54.828 54.840 -0.001 0.000 0.895 154 L CB 0.575 42.633 42.059 -0.000 0.000 1.147 154 L HN 0.697 nan 8.230 nan 0.000 0.483 155 Q N 3.379 123.213 119.800 0.056 0.000 2.230 155 Q HA 0.334 4.671 4.340 -0.004 0.000 0.248 155 Q C -0.625 175.419 176.000 0.072 0.000 0.915 155 Q CA -0.162 55.676 55.803 0.058 0.000 0.900 155 Q CB 1.929 30.721 28.738 0.090 0.000 1.229 155 Q HN 0.624 nan 8.270 nan 0.000 0.439 156 S N -0.625 115.103 115.700 0.047 0.000 2.575 156 S HA 0.563 5.031 4.470 -0.004 0.000 0.278 156 S C 0.414 175.035 174.600 0.036 0.000 1.139 156 S CA 0.399 58.627 58.200 0.046 0.000 0.954 156 S CB 0.974 64.192 63.200 0.031 0.000 1.054 156 S HN 0.880 nan 8.310 nan 0.000 0.483 157 G N 4.081 112.906 108.800 0.042 0.000 2.184 157 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.264 157 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.264 157 G C 0.221 175.134 174.900 0.022 0.000 0.975 157 G CA 0.652 45.770 45.100 0.031 0.000 0.642 157 G HN 1.190 nan 8.290 nan 0.000 0.536 158 N N 0.180 118.888 118.700 0.014 0.000 2.234 158 N HA 0.368 5.106 4.740 -0.004 0.000 0.227 158 N C 0.323 175.807 175.510 -0.043 0.000 1.151 158 N CA 0.620 53.661 53.050 -0.016 0.000 0.865 158 N CB 0.323 38.792 38.487 -0.030 0.000 1.066 158 N HN 0.929 nan 8.380 nan 0.000 0.515 159 S N -0.948 114.758 115.700 0.010 0.000 2.595 159 S HA 0.592 5.059 4.470 -0.004 0.000 0.281 159 S C -1.075 173.577 174.600 0.087 0.000 1.117 159 S CA -0.820 57.404 58.200 0.040 0.000 0.873 159 S CB 2.358 65.641 63.200 0.137 0.000 1.108 159 S HN 0.113 nan 8.310 nan 0.000 0.477 160 Q N 0.574 120.438 119.800 0.107 0.000 2.331 160 Q HA 0.415 4.753 4.340 -0.004 0.000 0.272 160 Q C -1.315 174.765 176.000 0.134 0.000 1.062 160 Q CA -0.554 55.308 55.803 0.099 0.000 0.806 160 Q CB 2.760 31.538 28.738 0.066 0.000 1.312 160 Q HN 0.742 nan 8.270 nan 0.000 0.431 161 E N 1.001 121.273 120.200 0.119 0.000 2.231 161 E HA 0.508 4.856 4.350 -0.004 0.000 0.277 161 E C -0.883 175.778 176.600 0.102 0.000 0.999 161 E CA -0.340 56.133 56.400 0.123 0.000 0.827 161 E CB 1.686 31.451 29.700 0.109 0.000 1.101 161 E HN 0.342 nan 8.360 nan 0.000 0.393 162 S N 1.159 116.926 115.700 0.112 0.000 2.548 162 S HA 0.477 4.945 4.470 -0.004 0.000 0.286 162 S C -1.261 173.409 174.600 0.116 0.000 1.098 162 S CA -0.728 57.531 58.200 0.097 0.000 0.930 162 S CB 2.151 65.401 63.200 0.083 0.000 1.070 162 S HN 0.289 nan 8.310 nan 0.000 0.480 163 V N 3.032 123.010 119.914 0.107 0.000 2.709 163 V HA 0.716 4.834 4.120 -0.004 0.000 0.308 163 V C 0.137 176.304 176.094 0.121 0.000 1.062 163 V CA -0.478 61.899 62.300 0.128 0.000 0.901 163 V CB 1.980 33.867 31.823 0.107 0.000 1.003 163 V HN 1.098 nan 8.190 nan 0.000 0.425 164 T N 3.209 117.841 114.554 0.130 0.000 2.788 164 T HA 0.445 4.792 4.350 -0.004 0.000 0.287 164 T C 0.060 174.847 174.700 0.144 0.000 1.007 164 T CA -0.541 61.621 62.100 0.104 0.000 1.005 164 T CB 0.698 69.606 68.868 0.066 0.000 1.012 164 T HN 0.691 nan 8.240 nan 0.000 0.530 165 E N 0.765 121.020 120.200 0.092 0.000 2.374 165 E HA 0.120 4.468 4.350 -0.004 0.000 0.260 165 E C 0.307 176.893 176.600 -0.023 0.000 1.101 165 E CA -0.291 56.163 56.400 0.089 0.000 0.907 165 E CB 0.415 30.149 29.700 0.056 0.000 1.014 165 E HN 0.636 nan 8.360 nan 0.000 0.427 166 Q N 1.034 120.747 119.800 -0.145 0.000 2.304 166 Q HA -0.106 4.231 4.340 -0.004 0.000 0.315 166 Q C -0.423 175.436 176.000 -0.236 0.000 1.075 166 Q CA 0.540 56.099 55.803 -0.406 0.000 0.988 166 Q CB 0.274 28.768 28.738 -0.406 0.000 1.146 166 Q HN 0.317 nan 8.270 nan 0.000 0.383 167 D N 0.367 120.618 120.400 -0.248 0.000 2.455 167 D HA -0.041 4.597 4.640 -0.004 0.000 0.241 167 D C 0.829 177.048 176.300 -0.136 0.000 1.138 167 D CA 0.413 54.322 54.000 -0.151 0.000 0.877 167 D CB 0.860 41.581 40.800 -0.132 0.000 1.187 167 D HN 0.498 nan 8.370 nan 0.000 0.451 168 S N 2.802 118.448 115.700 -0.089 0.000 2.423 168 S HA -0.172 4.296 4.470 -0.004 0.000 0.231 168 S C 1.653 176.206 174.600 -0.078 0.000 1.014 168 S CA 0.682 58.837 58.200 -0.074 0.000 0.965 168 S CB -0.026 63.150 63.200 -0.041 0.000 0.785 168 S HN 0.379 nan 8.310 nan 0.000 0.495 169 K N 1.885 122.240 120.400 -0.074 0.000 2.099 169 K HA 0.042 4.359 4.320 -0.004 0.000 0.203 169 K C 1.328 177.876 176.600 -0.087 0.000 1.047 169 K CA 1.452 57.700 56.287 -0.066 0.000 0.963 169 K CB -0.021 32.451 32.500 -0.048 0.000 0.759 169 K HN 0.597 nan 8.250 nan 0.000 0.451 170 D N -2.161 118.177 120.400 -0.103 0.000 2.469 170 D HA 0.126 4.763 4.640 -0.004 0.000 0.213 170 D C -0.420 175.776 176.300 -0.174 0.000 1.135 170 D CA 0.101 54.032 54.000 -0.116 0.000 0.834 170 D CB 0.413 41.166 40.800 -0.078 0.000 1.009 170 D HN -0.039 nan 8.370 nan 0.000 0.507 171 S N -0.715 114.854 115.700 -0.219 0.000 3.490 171 S HA -0.175 4.292 4.470 -0.004 0.000 0.301 171 S C 0.579 174.974 174.600 -0.342 0.000 1.233 171 S CA 1.099 59.113 58.200 -0.310 0.000 0.914 171 S CB -2.605 60.380 63.200 -0.358 0.000 1.047 171 S HN 0.859 nan 8.310 nan 0.000 0.602 172 T N -1.198 113.187 114.554 -0.280 0.000 2.912 172 T HA 0.739 5.087 4.350 -0.004 0.000 0.280 172 T C -0.228 174.178 174.700 -0.490 0.000 0.989 172 T CA -0.604 61.343 62.100 -0.254 0.000 0.995 172 T CB 0.941 69.741 68.868 -0.113 0.000 1.077 172 T HN 0.167 nan 8.240 nan 0.000 0.531 173 Y N -0.556 119.519 120.300 -0.375 0.000 2.528 173 Y HA 0.658 5.205 4.550 -0.004 0.000 0.335 173 Y C 0.591 176.129 175.900 -0.603 0.000 1.093 173 Y CA -0.845 56.944 58.100 -0.519 0.000 1.134 173 Y CB 2.362 40.370 38.460 -0.753 0.000 1.253 173 Y HN 0.756 nan 8.280 nan 0.000 0.478 174 S N 1.749 117.409 115.700 -0.067 0.000 2.570 174 S HA 0.739 5.207 4.470 -0.004 0.000 0.286 174 S C -1.713 173.040 174.600 0.256 0.000 1.099 174 S CA -0.785 57.499 58.200 0.141 0.000 0.913 174 S CB 1.969 65.249 63.200 0.134 0.000 1.085 174 S HN 0.576 nan 8.310 nan 0.000 0.480 175 L N 2.095 123.546 121.223 0.381 0.000 2.445 175 L HA 0.781 5.119 4.340 -0.004 0.000 0.262 175 L C -1.040 175.972 176.870 0.238 0.000 0.974 175 L CA -0.274 54.749 54.840 0.305 0.000 0.822 175 L CB 2.062 44.346 42.059 0.375 0.000 1.339 175 L HN 0.798 nan 8.230 nan 0.000 0.409 176 S N 1.736 117.554 115.700 0.196 0.000 2.502 176 S HA 0.677 5.145 4.470 -0.004 0.000 0.304 176 S C -0.784 173.941 174.600 0.208 0.000 1.097 176 S CA -0.594 57.728 58.200 0.204 0.000 1.045 176 S CB 1.783 65.087 63.200 0.173 0.000 1.019 176 S HN 0.614 nan 8.310 nan 0.000 0.481 177 S N 2.078 117.939 115.700 0.268 0.000 2.498 177 S HA 0.660 5.127 4.470 -0.004 0.000 0.317 177 S C -0.842 174.057 174.600 0.498 0.000 1.090 177 S CA -0.413 58.001 58.200 0.357 0.000 1.089 177 S CB 0.822 64.233 63.200 0.351 0.000 0.997 177 S HN 0.805 nan 8.310 nan 0.000 0.470 178 T N 5.473 120.225 114.554 0.328 0.000 2.791 178 T HA 0.394 4.742 4.350 -0.004 0.000 0.288 178 T C -0.754 173.925 174.700 -0.036 0.000 0.999 178 T CA -0.405 61.799 62.100 0.172 0.000 0.952 178 T CB 0.942 69.864 68.868 0.090 0.000 0.938 178 T HN 0.543 nan 8.240 nan 0.000 0.444 179 L N 4.438 125.428 121.223 -0.389 0.000 2.260 179 L HA 0.511 4.849 4.340 -0.004 0.000 0.289 179 L C -0.161 176.519 176.870 -0.316 0.000 1.057 179 L CA 0.321 54.793 54.840 -0.614 0.000 0.811 179 L CB 0.626 41.873 42.059 -1.353 0.000 1.184 179 L HN 0.576 nan 8.230 nan 0.000 0.429 180 T N 6.640 121.084 114.554 -0.184 0.000 2.779 180 T HA 0.679 5.026 4.350 -0.004 0.000 0.280 180 T C -0.398 174.260 174.700 -0.069 0.000 0.987 180 T CA -0.386 61.647 62.100 -0.112 0.000 0.966 180 T CB 0.864 69.690 68.868 -0.069 0.000 0.933 180 T HN 0.439 nan 8.240 nan 0.000 0.442 181 L N 1.841 123.038 121.223 -0.044 0.000 2.376 181 L HA 0.592 4.930 4.340 -0.004 0.000 0.258 181 L C 0.548 177.433 176.870 0.024 0.000 1.013 181 L CA -1.289 53.564 54.840 0.023 0.000 0.822 181 L CB 2.328 44.455 42.059 0.113 0.000 1.388 181 L HN 0.713 nan 8.230 nan 0.000 0.413 182 S N -0.161 115.570 115.700 0.051 0.000 2.579 182 S HA 0.084 4.552 4.470 -0.004 0.000 0.275 182 S C 0.885 175.535 174.600 0.083 0.000 1.345 182 S CA -0.323 57.906 58.200 0.047 0.000 1.031 182 S CB 1.280 64.510 63.200 0.048 0.000 0.892 182 S HN 0.791 nan 8.310 nan 0.000 0.529 183 K N 1.454 121.889 120.400 0.059 0.000 2.044 183 K HA -0.219 4.099 4.320 -0.004 0.000 0.210 183 K C 2.241 178.923 176.600 0.138 0.000 1.049 183 K CA 1.631 57.975 56.287 0.095 0.000 0.927 183 K CB -0.956 31.576 32.500 0.053 0.000 0.713 183 K HN 0.812 nan 8.250 nan 0.000 0.443 184 A N 1.544 124.418 122.820 0.089 0.000 1.883 184 A HA -0.205 4.113 4.320 -0.004 0.000 0.217 184 A C 1.720 179.354 177.584 0.082 0.000 1.186 184 A CA 2.105 54.184 52.037 0.070 0.000 0.624 184 A CB -0.586 18.440 19.000 0.043 0.000 0.822 184 A HN 0.429 nan 8.150 nan 0.000 0.444 185 D N -1.754 118.716 120.400 0.117 0.000 2.117 185 D HA -0.136 4.501 4.640 -0.004 0.000 0.198 185 D C 1.704 178.165 176.300 0.268 0.000 0.982 185 D CA 1.488 55.584 54.000 0.161 0.000 0.828 185 D CB -0.594 40.310 40.800 0.174 0.000 0.967 185 D HN 0.563 nan 8.370 nan 0.000 0.464 186 Y N 2.024 122.424 120.300 0.168 0.000 2.114 186 Y HA -0.223 4.325 4.550 -0.003 0.000 0.282 186 Y C 1.868 177.905 175.900 0.228 0.000 1.165 186 Y CA 1.745 59.980 58.100 0.224 0.000 1.148 186 Y CB -0.105 38.391 38.460 0.059 0.000 0.972 186 Y HN -0.003 nan 8.280 nan 0.000 0.504 187 E N -0.259 119.992 120.200 0.085 0.000 2.478 187 E HA -0.132 4.215 4.350 -0.004 0.000 0.198 187 E C 1.642 178.181 176.600 -0.103 0.000 1.046 187 E CA 0.565 56.946 56.400 -0.031 0.000 0.870 187 E CB -0.036 29.701 29.700 0.061 0.000 0.818 187 E HN 0.563 nan 8.360 nan 0.000 0.527 188 K N -0.009 120.284 120.400 -0.177 0.000 2.432 188 K HA 0.022 4.340 4.320 -0.004 0.000 0.196 188 K C 0.495 176.764 176.600 -0.551 0.000 1.038 188 K CA 0.548 56.606 56.287 -0.381 0.000 0.986 188 K CB 0.237 32.434 32.500 -0.505 0.000 0.782 188 K HN 0.113 nan 8.250 nan 0.000 0.485 189 H N -0.704 118.330 119.070 -0.060 0.000 2.731 189 H HA 0.195 4.748 4.556 -0.004 0.000 0.368 189 H C 0.349 175.629 175.328 -0.081 0.000 1.168 189 H CA -0.551 55.429 56.048 -0.113 0.000 1.181 189 H CB 2.288 31.903 29.762 -0.245 0.000 1.743 189 H HN -0.171 nan 8.280 nan 0.000 0.547 190 K N 0.997 121.405 120.400 0.014 0.000 2.214 190 K HA 0.164 4.482 4.320 -0.004 0.000 0.210 190 K C -0.105 176.489 176.600 -0.010 0.000 1.036 190 K CA 0.344 56.641 56.287 0.017 0.000 0.958 190 K CB 0.503 33.002 32.500 -0.001 0.000 0.973 190 K HN 0.207 nan 8.250 nan 0.000 0.466 191 V N 2.688 122.511 119.914 -0.152 0.000 2.406 191 V HA 0.215 4.332 4.120 -0.004 0.000 0.272 191 V C -1.046 174.783 176.094 -0.441 0.000 1.043 191 V CA -0.460 61.721 62.300 -0.198 0.000 0.915 191 V CB 0.521 32.258 31.823 -0.143 0.000 0.988 191 V HN 0.168 nan 8.190 nan 0.000 0.466 192 Y N 2.940 122.969 120.300 -0.452 0.000 2.335 192 Y HA 0.738 5.285 4.550 -0.004 0.000 0.338 192 Y C 0.319 176.054 175.900 -0.274 0.000 0.977 192 Y CA -0.435 57.418 58.100 -0.411 0.000 1.114 192 Y CB 2.069 40.091 38.460 -0.730 0.000 1.182 192 Y HN 0.722 nan 8.280 nan 0.000 0.463 193 A N 2.166 125.030 122.820 0.074 0.000 2.455 193 A HA 0.744 5.062 4.320 -0.004 0.000 0.300 193 A C -1.121 176.439 177.584 -0.040 0.000 1.040 193 A CA -0.768 51.277 52.037 0.012 0.000 0.697 193 A CB 0.412 19.377 19.000 -0.058 0.000 1.265 193 A HN 0.922 nan 8.150 nan 0.000 0.407 194 c N 0.789 119.222 118.600 -0.278 0.000 2.417 194 c HA 0.874 5.441 4.570 -0.004 0.000 0.324 194 c C -0.335 173.550 174.090 -0.341 0.000 1.240 194 c CA -0.660 55.318 56.329 -0.584 0.000 1.632 194 c CB 0.832 42.663 42.510 -1.132 0.000 2.241 194 c HN 0.972 nan 8.230 nan 0.000 0.499 195 E N 2.067 122.088 120.200 -0.298 0.000 2.158 195 E HA 0.640 4.987 4.350 -0.004 0.000 0.271 195 E C -1.475 175.001 176.600 -0.206 0.000 0.911 195 E CA -0.418 55.860 56.400 -0.202 0.000 0.767 195 E CB 1.851 31.466 29.700 -0.143 0.000 1.120 195 E HN 0.720 nan 8.360 nan 0.000 0.405 196 V N 3.890 123.696 119.914 -0.179 0.000 2.448 196 V HA 0.335 4.453 4.120 -0.004 0.000 0.295 196 V C -0.353 175.668 176.094 -0.122 0.000 1.025 196 V CA -0.627 61.568 62.300 -0.174 0.000 0.859 196 V CB 1.908 33.607 31.823 -0.206 0.000 0.988 196 V HN 0.727 nan 8.190 nan 0.000 0.431 197 T N 4.291 118.784 114.554 -0.101 0.000 2.779 197 T HA 0.639 4.987 4.350 -0.004 0.000 0.280 197 T C -0.871 173.814 174.700 -0.025 0.000 0.987 197 T CA -0.373 61.689 62.100 -0.063 0.000 0.966 197 T CB 0.774 69.603 68.868 -0.064 0.000 0.933 197 T HN 0.870 nan 8.240 nan 0.000 0.442 198 H N 0.924 119.922 119.070 -0.119 0.000 3.046 198 H HA 0.284 4.838 4.556 -0.004 0.000 0.363 198 H C 0.833 176.127 175.328 -0.056 0.000 1.203 198 H CA -0.545 55.437 56.048 -0.111 0.000 1.169 198 H CB 1.510 31.169 29.762 -0.172 0.000 1.851 198 H HN 0.484 nan 8.280 nan 0.000 0.546 199 Q N 2.215 121.673 119.800 -0.570 0.000 2.197 199 Q HA -0.092 4.246 4.340 -0.004 0.000 0.207 199 Q C 1.708 177.680 176.000 -0.047 0.000 0.984 199 Q CA 1.679 57.315 55.803 -0.279 0.000 0.869 199 Q CB 0.026 28.571 28.738 -0.322 0.000 0.906 199 Q HN 0.819 nan 8.270 nan 0.000 0.426 200 G N -0.406 108.496 108.800 0.170 0.000 2.920 200 G HA2 0.123 4.081 3.960 -0.004 0.000 0.208 200 G HA3 0.123 4.081 3.960 -0.004 0.000 0.208 200 G C 0.240 175.224 174.900 0.140 0.000 1.159 200 G CA -0.100 45.137 45.100 0.229 0.000 0.784 200 G HN 0.062 nan 8.290 nan 0.000 0.535 201 L N 0.834 122.120 121.223 0.106 0.000 2.334 201 L HA 0.259 4.597 4.340 -0.004 0.000 0.275 201 L C 1.672 178.549 176.870 0.012 0.000 1.036 201 L CA -0.575 54.289 54.840 0.040 0.000 0.807 201 L CB 2.016 44.087 42.059 0.020 0.000 1.231 201 L HN 0.140 nan 8.230 nan 0.000 0.438 202 S N -0.384 115.316 115.700 0.001 0.000 2.461 202 S HA 0.032 4.500 4.470 -0.004 0.000 0.228 202 S C 0.560 175.151 174.600 -0.015 0.000 1.005 202 S CA 0.305 58.502 58.200 -0.006 0.000 0.942 202 S CB -0.126 63.070 63.200 -0.006 0.000 0.776 202 S HN 0.748 nan 8.310 nan 0.000 0.514 203 S N -0.385 115.302 115.700 -0.021 0.000 2.595 203 S HA 0.592 5.060 4.470 -0.004 0.000 0.270 203 S C -3.569 171.008 174.600 -0.038 0.000 1.145 203 S CA -1.491 56.691 58.200 -0.029 0.000 0.825 203 S CB 0.322 63.505 63.200 -0.029 0.000 1.107 203 S HN 0.005 nan 8.310 nan 0.000 0.461 204 P HA 0.260 nan 4.420 nan 0.000 0.265 204 P C -0.993 176.265 177.300 -0.071 0.000 1.187 204 P CA -0.268 62.795 63.100 -0.061 0.000 0.766 204 P CB 0.300 31.962 31.700 -0.064 0.000 0.820 205 V N 3.927 123.787 119.914 -0.090 0.000 2.394 205 V HA 0.296 4.414 4.120 -0.004 0.000 0.282 205 V C 0.306 176.326 176.094 -0.122 0.000 1.031 205 V CA -0.080 62.158 62.300 -0.104 0.000 0.881 205 V CB 1.550 33.300 31.823 -0.122 0.000 0.982 205 V HN 0.507 nan 8.190 nan 0.000 0.451 206 T N 5.750 120.239 114.554 -0.109 0.000 2.779 206 T HA 0.458 4.806 4.350 -0.004 0.000 0.280 206 T C -0.344 174.293 174.700 -0.105 0.000 0.987 206 T CA -0.784 61.248 62.100 -0.114 0.000 0.966 206 T CB 0.977 69.791 68.868 -0.090 0.000 0.933 206 T HN 0.402 nan 8.240 nan 0.000 0.442 207 K N 2.580 122.910 120.400 -0.117 0.000 2.182 207 K HA 0.732 5.049 4.320 -0.004 0.000 0.262 207 K C -0.171 176.417 176.600 -0.019 0.000 0.957 207 K CA -0.638 55.604 56.287 -0.075 0.000 0.842 207 K CB 1.941 34.381 32.500 -0.101 0.000 1.099 207 K HN 0.802 nan 8.250 nan 0.000 0.438 208 S N 1.269 116.991 115.700 0.037 0.000 2.607 208 S HA 0.822 5.290 4.470 -0.004 0.000 0.273 208 S C -0.875 173.834 174.600 0.182 0.000 1.148 208 S CA -0.955 57.279 58.200 0.057 0.000 0.833 208 S CB 1.182 64.369 63.200 -0.021 0.000 1.130 208 S HN 0.496 nan 8.310 nan 0.000 0.470 209 F N -0.713 119.324 119.950 0.144 0.000 2.626 209 F HA 0.750 5.275 4.527 -0.004 0.000 0.311 209 F C -1.212 174.690 175.800 0.171 0.000 1.088 209 F CA -1.099 56.983 58.000 0.138 0.000 0.949 209 F CB 1.085 40.170 39.000 0.143 0.000 1.322 209 F HN 0.463 nan 8.300 nan 0.000 0.461 210 N N 2.017 120.917 118.700 0.333 0.000 2.426 210 N HA 0.254 4.992 4.740 -0.004 0.000 0.275 210 N C -0.743 175.005 175.510 0.396 0.000 1.019 210 N CA -0.625 52.572 53.050 0.246 0.000 0.941 210 N CB 1.778 40.355 38.487 0.149 0.000 1.123 210 N HN 0.730 nan 8.380 nan 0.000 0.486 211 R N 0.898 121.609 120.500 0.353 0.000 2.537 211 R HA 0.117 4.454 4.340 -0.004 0.000 0.281 211 R C 0.950 177.374 176.300 0.207 0.000 0.988 211 R CA 1.367 57.662 56.100 0.326 0.000 1.077 211 R CB -0.131 30.234 30.300 0.108 0.000 0.932 211 R HN 0.843 nan 8.270 nan 0.000 0.409 212 G N 2.222 111.139 108.800 0.195 0.000 2.176 212 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.253 212 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.253 212 G C 0.025 174.989 174.900 0.106 0.000 0.979 212 G CA 0.531 45.706 45.100 0.125 0.000 0.641 212 G HN 1.012 nan 8.290 nan 0.000 0.530 213 E N 0.000 120.284 120.200 0.139 0.000 2.725 213 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 213 E CA 0.000 56.470 56.400 0.117 0.000 0.976 213 E CB 0.000 29.741 29.700 0.069 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440