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 2nr6_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSHKF MSTSVGDRVS ITcKASQIVS TAVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASYRYTGVPD RFTGSGSGTD FTFTISSVQA EDLAVYYcQQ HYNSPQTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 0.807 121.388 120.570 0.019 0.000 2.365 2 I HA 0.305 4.475 4.170 0.000 0.000 0.291 2 I C -0.200 175.925 176.117 0.014 0.000 1.004 2 I CA -0.484 60.827 61.300 0.018 0.000 1.311 2 I CB 1.443 39.453 38.000 0.016 0.000 1.401 2 I HN 0.119 nan 8.210 nan 0.000 0.491 3 V N 7.178 127.105 119.914 0.022 0.000 2.348 3 V HA 0.316 4.437 4.120 0.000 0.000 0.270 3 V C 0.195 176.306 176.094 0.028 0.000 1.037 3 V CA -0.581 61.736 62.300 0.029 0.000 0.872 3 V CB 0.854 32.698 31.823 0.034 0.000 1.002 3 V HN 0.512 nan 8.190 nan 0.000 0.464 4 M N 4.341 123.955 119.600 0.024 0.000 2.094 4 M HA 0.255 4.736 4.480 0.000 0.000 0.348 4 M C 0.198 176.531 176.300 0.055 0.000 1.267 4 M CA 0.258 55.569 55.300 0.018 0.000 1.125 4 M CB 0.750 33.328 32.600 -0.037 0.000 1.527 4 M HN 0.669 nan 8.290 nan 0.000 0.447 5 T N 4.318 118.912 114.554 0.068 0.000 2.772 5 T HA 0.448 4.798 4.350 0.000 0.000 0.288 5 T C -0.211 174.553 174.700 0.107 0.000 0.994 5 T CA -0.484 61.664 62.100 0.080 0.000 0.951 5 T CB 0.830 69.736 68.868 0.063 0.000 0.933 5 T HN 0.680 nan 8.240 nan 0.000 0.447 6 Q N 2.431 122.305 119.800 0.124 0.000 2.260 6 Q HA 0.318 4.659 4.340 0.000 0.000 0.242 6 Q C 1.466 177.554 176.000 0.147 0.000 0.932 6 Q CA -0.539 55.370 55.803 0.178 0.000 0.891 6 Q CB 1.450 30.312 28.738 0.207 0.000 1.222 6 Q HN 0.927 nan 8.270 nan 0.000 0.453 7 S N 0.870 116.687 115.700 0.194 0.000 2.402 7 S HA -0.097 4.373 4.470 0.000 0.000 0.229 7 S C 0.141 174.716 174.600 -0.042 0.000 1.021 7 S CA 0.858 59.123 58.200 0.110 0.000 0.974 7 S CB -0.029 63.292 63.200 0.203 0.000 0.800 7 S HN 0.605 nan 8.310 nan 0.000 0.484 8 H N -0.240 118.851 119.070 0.036 0.000 2.600 8 H HA 0.625 5.181 4.556 0.000 0.000 0.357 8 H C 0.470 175.799 175.328 0.002 0.000 1.106 8 H CA -0.747 55.288 56.048 -0.022 0.000 1.193 8 H CB 1.910 31.661 29.762 -0.018 0.000 1.594 8 H HN 0.059 nan 8.280 nan 0.000 0.526 9 K N 2.292 122.715 120.400 0.038 0.000 2.116 9 K HA 0.101 4.421 4.320 0.000 0.000 0.203 9 K C -0.541 176.200 176.600 0.236 0.000 1.052 9 K CA 0.934 57.283 56.287 0.104 0.000 0.952 9 K CB 0.392 32.947 32.500 0.091 0.000 0.729 9 K HN 0.467 nan 8.250 nan 0.000 0.446 10 F N -0.975 119.061 119.950 0.143 0.000 2.693 10 F HA 0.496 5.024 4.527 0.000 0.000 0.309 10 F C -1.069 174.833 175.800 0.170 0.000 1.129 10 F CA -1.451 56.630 58.000 0.135 0.000 0.948 10 F CB 0.973 40.031 39.000 0.097 0.000 1.315 10 F HN -0.094 nan 8.300 nan 0.000 0.447 11 M N 1.577 121.390 119.600 0.354 0.000 2.721 11 M HA 0.830 5.311 4.480 0.000 0.000 0.271 11 M C -1.846 174.599 176.300 0.243 0.000 1.259 11 M CA -0.577 54.857 55.300 0.224 0.000 0.835 11 M CB 2.341 34.932 32.600 -0.014 0.000 1.689 11 M HN 0.994 nan 8.290 nan 0.000 0.470 12 S N 0.248 116.059 115.700 0.185 0.000 2.599 12 S HA 0.932 5.402 4.470 0.000 0.000 0.294 12 S C -0.727 173.930 174.600 0.095 0.000 1.094 12 S CA -0.535 57.765 58.200 0.166 0.000 0.931 12 S CB 2.260 65.588 63.200 0.213 0.000 1.093 12 S HN 1.037 nan 8.310 nan 0.000 0.488 13 T N 0.357 114.957 114.554 0.077 0.000 2.957 13 T HA 0.539 4.889 4.350 0.000 0.000 0.336 13 T C -0.957 173.755 174.700 0.020 0.000 1.462 13 T CA -0.458 61.662 62.100 0.033 0.000 1.073 13 T CB 1.437 70.303 68.868 -0.004 0.000 1.319 13 T HN 0.723 nan 8.240 nan 0.000 0.485 14 S N 1.750 117.455 115.700 0.008 0.000 2.601 14 S HA 0.457 4.927 4.470 0.000 0.000 0.271 14 S C 0.254 174.837 174.600 -0.028 0.000 1.305 14 S CA -0.670 57.525 58.200 -0.009 0.000 1.022 14 S CB 1.035 64.235 63.200 -0.000 0.000 0.940 14 S HN 0.671 nan 8.310 nan 0.000 0.525 15 V N 2.415 122.307 119.914 -0.037 0.000 2.617 15 V HA 0.352 4.473 4.120 0.000 0.000 0.304 15 V C 1.459 177.526 176.094 -0.045 0.000 1.040 15 V CA 1.577 63.852 62.300 -0.043 0.000 1.149 15 V CB -0.094 31.704 31.823 -0.043 0.000 0.914 15 V HN 1.273 nan 8.190 nan 0.000 0.487 16 G N 3.743 112.508 108.800 -0.058 0.000 2.194 16 G HA2 -0.173 3.787 3.960 0.000 0.000 0.236 16 G HA3 -0.173 3.787 3.960 0.000 0.000 0.236 16 G C -0.080 174.778 174.900 -0.070 0.000 0.987 16 G CA 0.016 45.078 45.100 -0.063 0.000 0.635 16 G HN 0.654 nan 8.290 nan 0.000 0.520 17 D N 0.014 120.373 120.400 -0.068 0.000 2.283 17 D HA 0.486 5.126 4.640 0.000 0.000 0.248 17 D C 0.681 176.920 176.300 -0.102 0.000 1.072 17 D CA -0.412 53.545 54.000 -0.071 0.000 0.929 17 D CB 0.902 41.671 40.800 -0.051 0.000 1.182 17 D HN 0.319 nan 8.370 nan 0.000 0.433 18 R N 0.949 121.387 120.500 -0.104 0.000 2.267 18 R HA 0.415 4.755 4.340 0.000 0.000 0.319 18 R C -1.177 175.040 176.300 -0.138 0.000 1.067 18 R CA -0.334 55.684 56.100 -0.135 0.000 0.936 18 R CB 0.427 30.654 30.300 -0.121 0.000 1.006 18 R HN 0.140 nan 8.270 nan 0.000 0.452 19 V N 3.306 123.111 119.914 -0.182 0.000 2.604 19 V HA 0.397 4.517 4.120 0.000 0.000 0.305 19 V C -0.817 175.136 176.094 -0.236 0.000 1.043 19 V CA -0.462 61.728 62.300 -0.184 0.000 0.888 19 V CB 2.413 34.138 31.823 -0.164 0.000 0.995 19 V HN 0.837 nan 8.190 nan 0.000 0.429 20 S N 5.443 121.022 115.700 -0.202 0.000 2.532 20 S HA 0.725 5.195 4.470 0.000 0.000 0.299 20 S C -0.740 173.768 174.600 -0.153 0.000 1.105 20 S CA -0.417 57.667 58.200 -0.194 0.000 1.018 20 S CB 1.484 64.600 63.200 -0.140 0.000 1.021 20 S HN 0.510 nan 8.310 nan 0.000 0.483 21 I N 2.587 123.092 120.570 -0.108 0.000 2.474 21 I HA 0.494 4.664 4.170 0.000 0.000 0.294 21 I C 0.352 176.543 176.117 0.123 0.000 1.005 21 I CA -0.595 60.715 61.300 0.016 0.000 1.113 21 I CB 2.182 40.221 38.000 0.066 0.000 1.289 21 I HN 0.615 nan 8.210 nan 0.000 0.436 22 T N 1.442 116.146 114.554 0.251 0.000 2.918 22 T HA 0.636 4.986 4.350 0.000 0.000 0.286 22 T C -0.793 174.157 174.700 0.415 0.000 1.026 22 T CA -0.766 61.525 62.100 0.318 0.000 1.031 22 T CB 1.870 70.859 68.868 0.201 0.000 1.046 22 T HN 0.708 nan 8.240 nan 0.000 0.479 23 c N 2.073 120.949 118.600 0.460 0.000 2.609 23 c HA 0.799 5.369 4.570 0.000 0.000 0.313 23 c C -0.795 173.481 174.090 0.310 0.000 1.175 23 c CA -0.642 55.899 56.329 0.352 0.000 1.434 23 c CB 0.852 43.523 42.510 0.269 0.000 2.005 23 c HN 1.184 nan 8.230 nan 0.000 0.471 24 K N 3.541 124.063 120.400 0.204 0.000 2.316 24 K HA 0.800 5.120 4.320 0.000 0.000 0.251 24 K C -0.651 176.034 176.600 0.141 0.000 0.934 24 K CA -0.257 56.128 56.287 0.164 0.000 0.802 24 K CB 1.794 34.349 32.500 0.093 0.000 1.171 24 K HN 0.882 nan 8.250 nan 0.000 0.426 25 A N 1.515 124.426 122.820 0.152 0.000 2.312 25 A HA 0.290 4.610 4.320 0.000 0.000 0.328 25 A C 0.798 178.417 177.584 0.059 0.000 1.158 25 A CA -0.423 51.674 52.037 0.100 0.000 0.821 25 A CB 1.064 20.142 19.000 0.130 0.000 1.170 25 A HN 0.888 nan 8.150 nan 0.000 0.490 26 S N 0.743 116.468 115.700 0.041 0.000 2.447 26 S HA -0.045 4.425 4.470 0.000 0.000 0.233 26 S C 0.704 175.320 174.600 0.025 0.000 1.006 26 S CA 1.190 59.408 58.200 0.031 0.000 0.957 26 S CB -0.439 62.778 63.200 0.028 0.000 0.773 26 S HN 0.956 nan 8.310 nan 0.000 0.507 27 Q N -0.578 119.238 119.800 0.026 0.000 2.693 27 Q HA 0.532 4.873 4.340 0.000 0.000 0.306 27 Q C -1.185 174.817 176.000 0.003 0.000 0.969 27 Q CA -1.123 54.691 55.803 0.019 0.000 0.757 27 Q CB 0.663 29.419 28.738 0.030 0.000 1.494 27 Q HN 0.224 nan 8.270 nan 0.000 0.459 28 I N 2.908 123.467 120.570 -0.018 0.000 2.680 28 I HA 0.015 4.185 4.170 0.000 0.000 0.286 28 I C 0.584 176.571 176.117 -0.216 0.000 1.144 28 I CA -0.224 61.025 61.300 -0.085 0.000 1.370 28 I CB -0.020 37.936 38.000 -0.073 0.000 1.420 28 I HN 0.418 nan 8.210 nan 0.000 0.540 29 V N 2.821 122.568 119.914 -0.278 0.000 3.262 29 V HA 0.442 4.563 4.120 0.000 0.000 0.313 29 V C 0.585 176.257 176.094 -0.703 0.000 1.070 29 V CA -0.265 61.612 62.300 -0.706 0.000 1.049 29 V CB 1.624 33.263 31.823 -0.307 0.000 1.157 29 V HN 0.698 nan 8.190 nan 0.000 0.454 30 S N 0.568 115.736 115.700 -0.886 0.000 2.661 30 S HA 0.123 4.593 4.470 0.000 0.000 0.162 30 S C 1.303 175.903 174.600 -0.000 0.000 0.788 30 S CA 0.746 58.753 58.200 -0.322 0.000 1.003 30 S CB -0.070 63.037 63.200 -0.154 0.000 0.713 30 S HN 1.248 nan 8.310 nan 0.000 0.519 31 T N -0.365 114.218 114.554 0.049 0.000 3.182 31 T HA 0.599 4.949 4.350 0.000 0.000 0.277 31 T C 0.109 174.827 174.700 0.031 0.000 1.013 31 T CA 0.209 62.392 62.100 0.138 0.000 0.900 31 T CB 0.468 69.436 68.868 0.166 0.000 1.098 31 T HN 0.447 nan 8.240 nan 0.000 0.543 32 A N 1.515 124.270 122.820 -0.109 0.000 3.063 32 A HA 0.631 4.951 4.320 0.000 0.000 0.263 32 A C -0.066 177.048 177.584 -0.784 0.000 1.736 32 A CA -0.346 51.452 52.037 -0.399 0.000 1.408 32 A CB -0.645 18.212 19.000 -0.239 0.000 1.108 32 A HN 0.427 nan 8.150 nan 0.000 0.621 33 V N 0.369 120.029 119.914 -0.424 0.000 2.760 33 V HA 0.756 4.877 4.120 0.000 0.000 0.309 33 V C 0.117 176.132 176.094 -0.131 0.000 1.077 33 V CA -0.217 61.815 62.300 -0.447 0.000 0.910 33 V CB 1.825 33.095 31.823 -0.922 0.000 1.008 33 V HN 0.839 nan 8.190 nan 0.000 0.424 34 A N 3.393 126.128 122.820 -0.143 0.000 2.384 34 A HA 0.927 5.247 4.320 0.000 0.000 0.312 34 A C -1.958 175.374 177.584 -0.419 0.000 1.113 34 A CA -0.579 51.358 52.037 -0.167 0.000 0.779 34 A CB 1.323 20.221 19.000 -0.169 0.000 1.307 34 A HN 0.796 nan 8.150 nan 0.000 0.436 35 W N 0.551 121.655 121.300 -0.328 0.000 2.532 35 W HA 0.642 5.302 4.660 0.000 0.000 0.321 35 W C -1.183 175.067 176.519 -0.447 0.000 1.037 35 W CA 0.108 57.294 57.345 -0.266 0.000 1.220 35 W CB 1.371 30.719 29.460 -0.187 0.000 1.361 35 W HN 0.610 nan 8.180 nan 0.000 0.468 36 Y N 1.220 121.670 120.300 0.250 0.000 2.487 36 Y HA 0.431 4.982 4.550 0.000 0.000 0.337 36 Y C 0.053 176.016 175.900 0.105 0.000 1.076 36 Y CA -1.360 56.833 58.100 0.156 0.000 1.115 36 Y CB 1.858 40.403 38.460 0.141 0.000 1.235 36 Y HN 0.288 nan 8.280 nan 0.000 0.468 37 Q N 2.538 122.406 119.800 0.113 0.000 2.325 37 Q HA 0.328 4.669 4.340 0.000 0.000 0.270 37 Q C -1.634 174.299 176.000 -0.112 0.000 1.020 37 Q CA -0.834 54.848 55.803 -0.203 0.000 0.785 37 Q CB 1.760 30.323 28.738 -0.292 0.000 1.259 37 Q HN 0.826 nan 8.270 nan 0.000 0.452 38 Q N 4.163 123.888 119.800 -0.125 0.000 2.381 38 Q HA 0.330 4.670 4.340 0.000 0.000 0.263 38 Q C -1.205 174.753 176.000 -0.071 0.000 1.030 38 Q CA -0.475 55.306 55.803 -0.037 0.000 0.772 38 Q CB 1.212 29.998 28.738 0.081 0.000 1.232 38 Q HN 0.505 nan 8.270 nan 0.000 0.476 39 K N 3.906 124.271 120.400 -0.057 0.000 2.154 39 K HA 0.345 4.665 4.320 0.000 0.000 0.264 39 K C -2.278 174.314 176.600 -0.012 0.000 1.008 39 K CA -1.734 54.533 56.287 -0.034 0.000 0.937 39 K CB 0.444 32.933 32.500 -0.019 0.000 1.002 39 K HN 0.471 nan 8.250 nan 0.000 0.469 40 P HA -0.102 nan 4.420 nan 0.000 0.264 40 P C 0.635 177.936 177.300 0.003 0.000 1.193 40 P CA 0.776 63.881 63.100 0.008 0.000 0.763 40 P CB 0.563 32.273 31.700 0.017 0.000 0.810 41 G N 2.219 111.020 108.800 0.001 0.000 2.304 41 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 41 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 41 G C 0.209 175.101 174.900 -0.014 0.000 1.014 41 G CA -0.003 45.094 45.100 -0.005 0.000 0.619 41 G HN 0.604 nan 8.290 nan 0.000 0.525 42 Q N 0.501 120.292 119.800 -0.016 0.000 2.180 42 Q HA 0.612 4.952 4.340 0.000 0.000 0.241 42 Q C 0.646 176.624 176.000 -0.037 0.000 0.970 42 Q CA 0.024 55.814 55.803 -0.022 0.000 0.919 42 Q CB 1.397 30.125 28.738 -0.016 0.000 1.222 42 Q HN 0.596 nan 8.270 nan 0.000 0.482 43 S N 0.056 115.729 115.700 -0.045 0.000 2.646 43 S HA 0.500 4.971 4.470 0.000 0.000 0.276 43 S C -2.498 172.062 174.600 -0.066 0.000 1.222 43 S CA -1.445 56.712 58.200 -0.072 0.000 1.014 43 S CB 0.726 63.882 63.200 -0.075 0.000 0.991 43 S HN 0.247 nan 8.310 nan 0.000 0.533 44 P HA 0.176 nan 4.420 nan 0.000 0.264 44 P C -0.875 176.431 177.300 0.011 0.000 1.183 44 P CA 0.065 63.128 63.100 -0.061 0.000 0.763 44 P CB 0.227 31.803 31.700 -0.206 0.000 0.807 45 K N 2.564 123.010 120.400 0.077 0.000 2.376 45 K HA 0.359 4.679 4.320 0.000 0.000 0.257 45 K C -0.451 176.238 176.600 0.149 0.000 0.939 45 K CA -1.003 55.333 56.287 0.083 0.000 0.809 45 K CB 1.633 34.151 32.500 0.030 0.000 1.121 45 K HN 0.423 nan 8.250 nan 0.000 0.425 46 L N 5.427 126.724 121.223 0.124 0.000 2.453 46 L HA 0.048 4.388 4.340 0.000 0.000 0.272 46 L C 0.168 177.013 176.870 -0.041 0.000 1.182 46 L CA 0.579 55.392 54.840 -0.046 0.000 0.858 46 L CB 0.427 42.349 42.059 -0.227 0.000 1.120 46 L HN 0.815 nan 8.230 nan 0.000 0.474 47 L N 5.093 126.297 121.223 -0.031 0.000 2.638 47 L HA 0.276 4.616 4.340 0.000 0.000 0.195 47 L C -0.042 176.963 176.870 0.225 0.000 1.065 47 L CA -0.019 54.877 54.840 0.094 0.000 0.859 47 L CB 0.560 42.653 42.059 0.055 0.000 1.269 47 L HN 0.455 nan 8.230 nan 0.000 0.484 48 I N 0.757 121.460 120.570 0.223 0.000 2.418 48 I HA 0.252 4.422 4.170 0.000 0.000 0.287 48 I C -0.763 175.495 176.117 0.234 0.000 1.008 48 I CA -0.611 60.853 61.300 0.274 0.000 1.104 48 I CB 1.250 39.466 38.000 0.360 0.000 1.264 48 I HN 0.060 nan 8.210 nan 0.000 0.438 49 Y N 2.774 123.190 120.300 0.195 0.000 2.496 49 Y HA 0.561 5.111 4.550 0.000 0.000 0.331 49 Y C 0.957 177.038 175.900 0.302 0.000 1.140 49 Y CA -1.376 56.825 58.100 0.169 0.000 1.166 49 Y CB 1.223 39.757 38.460 0.124 0.000 1.249 49 Y HN 0.653 nan 8.280 nan 0.000 0.479 50 S N 1.598 117.535 115.700 0.394 0.000 3.447 50 S HA -0.171 4.299 4.470 0.000 0.000 0.371 50 S C 1.004 175.744 174.600 0.232 0.000 0.951 50 S CA 1.327 59.737 58.200 0.349 0.000 1.269 50 S CB -1.693 61.769 63.200 0.438 0.000 0.919 50 S HN 2.510 nan 8.310 nan 0.000 0.516 51 A N -0.062 122.853 122.820 0.158 0.000 1.691 51 A HA -0.326 3.994 4.320 0.000 0.000 0.227 51 A C 1.575 179.239 177.584 0.134 0.000 0.423 51 A CA 2.389 54.535 52.037 0.181 0.000 1.102 51 A CB -2.501 16.643 19.000 0.240 0.000 1.455 51 A HN 2.263 nan 8.150 nan 0.000 0.714 52 S N -2.424 113.221 115.700 -0.093 0.000 2.819 52 S HA 0.598 5.068 4.470 0.000 0.000 0.249 52 S C -0.220 174.075 174.600 -0.508 0.000 1.030 52 S CA 0.106 58.131 58.200 -0.292 0.000 1.052 52 S CB -0.025 62.943 63.200 -0.387 0.000 1.017 52 S HN 0.798 nan 8.310 nan 0.000 0.576 53 Y N 1.880 122.046 120.300 -0.223 0.000 2.335 53 Y HA 0.529 5.079 4.550 0.000 0.000 0.338 53 Y C 0.627 176.385 175.900 -0.237 0.000 0.977 53 Y CA -1.128 56.743 58.100 -0.381 0.000 1.114 53 Y CB 1.031 38.949 38.460 -0.903 0.000 1.182 53 Y HN -0.036 nan 8.280 nan 0.000 0.463 54 R N 2.255 122.828 120.500 0.122 0.000 2.449 54 R HA 0.015 4.355 4.340 0.000 0.000 0.296 54 R C -0.912 175.622 176.300 0.390 0.000 1.047 54 R CA -0.366 55.871 56.100 0.228 0.000 1.018 54 R CB 0.312 30.719 30.300 0.179 0.000 0.962 54 R HN 0.650 nan 8.270 nan 0.000 0.428 55 Y N 3.624 124.133 120.300 0.347 0.000 2.569 55 Y HA -0.102 4.448 4.550 0.000 0.000 0.332 55 Y C 0.563 176.581 175.900 0.197 0.000 1.120 55 Y CA 0.023 58.327 58.100 0.339 0.000 1.416 55 Y CB 0.380 38.983 38.460 0.238 0.000 1.210 55 Y HN 0.724 nan 8.280 nan 0.000 0.528 56 T N 3.669 118.035 114.554 -0.314 0.000 2.355 56 T HA 0.092 4.442 4.350 0.000 0.000 0.194 56 T C 1.120 175.665 174.700 -0.258 0.000 1.049 56 T CA 1.243 63.127 62.100 -0.360 0.000 1.211 56 T CB -0.819 67.731 68.868 -0.530 0.000 0.997 56 T HN 1.747 nan 8.240 nan 0.000 0.448 57 G N 2.534 111.300 108.800 -0.056 0.000 2.349 57 G HA2 -0.225 3.735 3.960 0.000 0.000 0.213 57 G HA3 -0.225 3.735 3.960 0.000 0.000 0.213 57 G C 0.196 175.156 174.900 0.100 0.000 1.044 57 G CA -0.235 44.880 45.100 0.025 0.000 0.633 57 G HN 1.395 nan 8.290 nan 0.000 0.506 58 V N 4.004 124.005 119.914 0.145 0.000 2.599 58 V HA 0.357 4.477 4.120 0.000 0.000 0.300 58 V C -1.096 175.138 176.094 0.233 0.000 1.034 58 V CA -0.428 61.991 62.300 0.199 0.000 1.115 58 V CB 0.852 32.805 31.823 0.217 0.000 0.934 58 V HN 0.300 nan 8.190 nan 0.000 0.485 59 P HA 0.130 nan 4.420 nan 0.000 0.269 59 P C 0.383 177.805 177.300 0.204 0.000 1.215 59 P CA -0.300 62.947 63.100 0.245 0.000 0.780 59 P CB 0.492 32.350 31.700 0.264 0.000 0.898 60 D N 1.546 121.994 120.400 0.080 0.000 2.190 60 D HA -0.193 4.447 4.640 0.000 0.000 0.200 60 D C 1.816 178.085 176.300 -0.052 0.000 0.992 60 D CA 1.232 55.245 54.000 0.022 0.000 0.854 60 D CB -0.314 40.481 40.800 -0.008 0.000 0.936 60 D HN 0.545 nan 8.370 nan 0.000 0.462 61 R N 0.406 120.816 120.500 -0.149 0.000 2.127 61 R HA -0.128 4.212 4.340 0.000 0.000 0.238 61 R C 0.374 176.404 176.300 -0.450 0.000 1.134 61 R CA 0.654 56.545 56.100 -0.347 0.000 0.975 61 R CB -0.697 29.310 30.300 -0.488 0.000 0.865 61 R HN 0.045 nan 8.270 nan 0.000 0.447 62 F N 2.286 122.172 119.950 -0.106 0.000 2.420 62 F HA 0.302 4.829 4.527 0.000 0.000 0.352 62 F C 0.585 176.277 175.800 -0.180 0.000 1.108 62 F CA 0.001 57.889 58.000 -0.185 0.000 1.162 62 F CB 1.587 40.613 39.000 0.043 0.000 1.118 62 F HN 0.094 nan 8.300 nan 0.000 0.510 63 T N -0.053 114.394 114.554 -0.179 0.000 2.868 63 T HA 0.868 5.219 4.350 0.000 0.000 0.306 63 T C -0.529 174.045 174.700 -0.211 0.000 1.224 63 T CA -0.866 61.156 62.100 -0.130 0.000 1.012 63 T CB 1.703 70.488 68.868 -0.138 0.000 1.221 63 T HN 0.834 nan 8.240 nan 0.000 0.499 64 G N -0.107 108.649 108.800 -0.073 0.000 2.658 64 G HA2 0.824 4.784 3.960 0.000 0.000 0.292 64 G HA3 0.824 4.784 3.960 0.000 0.000 0.292 64 G C -0.806 174.101 174.900 0.013 0.000 1.320 64 G CA -0.357 44.733 45.100 -0.017 0.000 0.933 64 G HN 1.715 nan 8.290 nan 0.000 0.476 65 S N -1.948 113.817 115.700 0.108 0.000 2.636 65 S HA 0.906 5.376 4.470 0.000 0.000 0.268 65 S C -0.163 174.553 174.600 0.193 0.000 1.159 65 S CA 0.448 58.698 58.200 0.084 0.000 0.815 65 S CB 1.345 64.542 63.200 -0.005 0.000 1.130 65 S HN 2.798 nan 8.310 nan 0.000 0.471 66 G N -0.063 108.785 108.800 0.080 0.000 2.515 66 G HA2 0.461 4.421 3.960 0.000 0.000 0.686 66 G HA3 0.461 4.421 3.960 0.000 0.000 0.686 66 G C -0.539 174.321 174.900 -0.067 0.000 1.274 66 G CA 0.183 45.248 45.100 -0.059 0.000 0.874 66 G HN 2.457 nan 8.290 nan 0.000 0.631 67 S N -0.580 114.909 115.700 -0.351 0.000 2.552 67 S HA 0.999 5.470 4.470 0.000 0.000 0.272 67 S C 0.907 175.288 174.600 -0.364 0.000 1.150 67 S CA 0.755 58.837 58.200 -0.196 0.000 0.849 67 S CB 1.468 64.639 63.200 -0.048 0.000 1.113 67 S HN 3.156 nan 8.310 nan 0.000 0.458 68 G N 1.843 110.540 108.800 -0.171 0.000 3.127 68 G HA2 -0.301 3.660 3.960 0.000 0.000 0.280 68 G HA3 -0.301 3.660 3.960 0.000 0.000 0.280 68 G C 0.889 175.708 174.900 -0.134 0.000 1.491 68 G CA 1.206 46.212 45.100 -0.157 0.000 1.029 68 G HN 2.188 nan 8.290 nan 0.000 0.582 69 T N -2.170 112.240 114.554 -0.241 0.000 2.969 69 T HA 0.374 4.724 4.350 0.000 0.000 0.250 69 T C 0.173 174.746 174.700 -0.211 0.000 1.021 69 T CA 1.143 63.187 62.100 -0.093 0.000 1.003 69 T CB 0.586 69.426 68.868 -0.047 0.000 1.040 69 T HN 0.480 nan 8.240 nan 0.000 0.492 70 D N 1.121 121.190 120.400 -0.552 0.000 2.256 70 D HA 0.575 5.216 4.640 0.000 0.000 0.240 70 D C -1.247 174.626 176.300 -0.711 0.000 1.062 70 D CA -0.256 53.503 54.000 -0.402 0.000 0.832 70 D CB 1.466 42.140 40.800 -0.210 0.000 1.135 70 D HN 0.246 nan 8.370 nan 0.000 0.484 71 F N -0.045 119.983 119.950 0.131 0.000 2.603 71 F HA 0.475 5.002 4.527 0.000 0.000 0.317 71 F C 0.367 176.354 175.800 0.311 0.000 1.066 71 F CA -0.663 57.475 58.000 0.229 0.000 0.941 71 F CB 2.344 41.512 39.000 0.281 0.000 1.291 71 F HN -0.079 nan 8.300 nan 0.000 0.472 72 T N 1.812 116.652 114.554 0.477 0.000 2.991 72 T HA 0.381 4.731 4.350 0.000 0.000 0.303 72 T C -1.717 172.953 174.700 -0.050 0.000 1.015 72 T CA -0.453 61.764 62.100 0.197 0.000 1.007 72 T CB 1.142 70.042 68.868 0.053 0.000 1.034 72 T HN 0.393 nan 8.240 nan 0.000 0.446 73 F N 2.707 122.259 119.950 -0.664 0.000 2.443 73 F HA 0.717 5.245 4.527 0.000 0.000 0.335 73 F C -0.238 175.242 175.800 -0.534 0.000 1.104 73 F CA -0.156 57.240 58.000 -1.006 0.000 1.013 73 F CB 1.446 39.259 39.000 -1.979 0.000 1.136 73 F HN 0.469 nan 8.300 nan 0.000 0.470 74 T N 6.985 120.846 114.554 -1.155 0.000 2.912 74 T HA 0.564 4.915 4.350 0.000 0.000 0.299 74 T C -0.827 173.335 174.700 -0.896 0.000 1.052 74 T CA -0.491 61.136 62.100 -0.788 0.000 0.996 74 T CB 1.512 70.114 68.868 -0.444 0.000 1.070 74 T HN 0.419 nan 8.240 nan 0.000 0.465 75 I N 2.569 122.759 120.570 -0.633 0.000 2.420 75 I HA 0.218 4.389 4.170 0.000 0.000 0.282 75 I C 1.571 177.460 176.117 -0.381 0.000 1.019 75 I CA -0.679 60.291 61.300 -0.549 0.000 1.130 75 I CB 1.808 39.519 38.000 -0.482 0.000 1.262 75 I HN 0.812 nan 8.210 nan 0.000 0.454 76 S N 3.637 119.133 115.700 -0.341 0.000 2.370 76 S HA -0.110 4.360 4.470 0.000 0.000 0.226 76 S C 0.857 175.337 174.600 -0.199 0.000 1.033 76 S CA 1.017 59.074 58.200 -0.238 0.000 1.011 76 S CB -0.150 62.930 63.200 -0.200 0.000 0.852 76 S HN 0.723 nan 8.310 nan 0.000 0.457 77 S N 0.517 116.085 115.700 -0.220 0.000 2.720 77 S HA 0.602 5.072 4.470 0.000 0.000 0.278 77 S C -0.806 173.682 174.600 -0.186 0.000 1.172 77 S CA -0.911 57.187 58.200 -0.170 0.000 1.019 77 S CB 1.434 64.557 63.200 -0.128 0.000 1.049 77 S HN 0.178 nan 8.310 nan 0.000 0.483 78 V N 4.274 124.097 119.914 -0.150 0.000 2.715 78 V HA 0.289 4.409 4.120 0.000 0.000 0.299 78 V C 0.426 176.471 176.094 -0.083 0.000 1.054 78 V CA 0.163 62.389 62.300 -0.123 0.000 1.077 78 V CB 1.032 32.808 31.823 -0.078 0.000 0.972 78 V HN 0.935 nan 8.190 nan 0.000 0.484 79 Q N 1.967 121.734 119.800 -0.054 0.000 2.416 79 Q HA 0.601 4.941 4.340 0.000 0.000 0.279 79 Q C 1.073 177.078 176.000 0.009 0.000 1.101 79 Q CA -0.334 55.455 55.803 -0.024 0.000 0.830 79 Q CB 1.945 30.672 28.738 -0.018 0.000 1.402 79 Q HN 0.738 nan 8.270 nan 0.000 0.445 80 A N 1.161 123.980 122.820 -0.001 0.000 1.908 80 A HA -0.218 4.103 4.320 0.000 0.000 0.218 80 A C 1.597 179.192 177.584 0.018 0.000 1.181 80 A CA 2.082 54.114 52.037 -0.008 0.000 0.627 80 A CB -0.406 18.580 19.000 -0.024 0.000 0.818 80 A HN 0.800 nan 8.150 nan 0.000 0.445 81 E N 0.051 120.278 120.200 0.046 0.000 2.502 81 E HA -0.087 4.263 4.350 0.000 0.000 0.194 81 E C -0.260 176.418 176.600 0.130 0.000 1.062 81 E CA 0.750 57.191 56.400 0.070 0.000 0.867 81 E CB -0.427 29.314 29.700 0.069 0.000 0.888 81 E HN 0.475 nan 8.360 nan 0.000 0.510 82 D N 1.458 121.960 120.400 0.169 0.000 2.352 82 D HA 0.020 4.660 4.640 0.000 0.000 0.232 82 D C 0.574 177.051 176.300 0.295 0.000 1.055 82 D CA 0.049 54.230 54.000 0.302 0.000 0.891 82 D CB -0.266 40.711 40.800 0.295 0.000 0.897 82 D HN 0.260 nan 8.370 nan 0.000 0.529 83 L N 0.168 121.491 121.223 0.166 0.000 2.456 83 L HA 0.452 4.792 4.340 0.000 0.000 0.277 83 L C -0.219 176.709 176.870 0.096 0.000 1.124 83 L CA -0.088 54.831 54.840 0.133 0.000 0.880 83 L CB -0.013 42.079 42.059 0.054 0.000 1.192 83 L HN -0.042 nan 8.230 nan 0.000 0.463 84 A N 3.562 126.444 122.820 0.103 0.000 2.483 84 A HA 0.702 5.023 4.320 0.000 0.000 0.294 84 A C -1.385 176.144 177.584 -0.091 0.000 1.077 84 A CA -0.417 51.576 52.037 -0.073 0.000 0.633 84 A CB 0.569 19.399 19.000 -0.284 0.000 1.318 84 A HN 0.511 nan 8.150 nan 0.000 0.455 85 V N 0.423 120.221 119.914 -0.192 0.000 2.532 85 V HA 0.570 4.691 4.120 0.000 0.000 0.295 85 V C -1.220 174.641 176.094 -0.388 0.000 1.041 85 V CA -0.145 62.048 62.300 -0.178 0.000 0.926 85 V CB 1.005 32.739 31.823 -0.147 0.000 0.992 85 V HN 0.672 nan 8.190 nan 0.000 0.457 86 Y N 3.172 123.364 120.300 -0.180 0.000 2.376 86 Y HA 0.643 5.193 4.550 0.000 0.000 0.340 86 Y C -0.693 175.137 175.900 -0.116 0.000 0.965 86 Y CA -0.748 57.302 58.100 -0.085 0.000 1.078 86 Y CB 1.686 40.079 38.460 -0.112 0.000 1.193 86 Y HN 0.523 nan 8.280 nan 0.000 0.452 87 Y N 1.760 122.263 120.300 0.338 0.000 2.364 87 Y HA 0.480 5.030 4.550 0.000 0.000 0.340 87 Y C 0.215 176.137 175.900 0.037 0.000 0.975 87 Y CA -1.537 56.720 58.100 0.261 0.000 1.089 87 Y CB 1.155 39.792 38.460 0.294 0.000 1.192 87 Y HN 0.748 nan 8.280 nan 0.000 0.454 88 c N 2.366 120.779 118.600 -0.312 0.000 2.605 88 c HA 0.653 5.223 4.570 0.000 0.000 0.404 88 c C -0.232 173.638 174.090 -0.367 0.000 1.284 88 c CA -0.550 55.174 56.329 -1.008 0.000 2.199 88 c CB 0.559 42.327 42.510 -1.238 0.000 2.647 88 c HN 0.910 nan 8.230 nan 0.000 0.604 89 Q N 1.920 121.450 119.800 -0.451 0.000 2.315 89 Q HA 0.505 4.845 4.340 0.000 0.000 0.273 89 Q C -1.417 174.346 176.000 -0.395 0.000 1.053 89 Q CA -0.173 55.378 55.803 -0.420 0.000 0.817 89 Q CB 2.134 30.639 28.738 -0.388 0.000 1.326 89 Q HN 0.948 nan 8.270 nan 0.000 0.423 90 Q N 1.575 121.155 119.800 -0.367 0.000 2.282 90 Q HA 0.373 4.713 4.340 0.000 0.000 0.260 90 Q C -1.148 174.746 176.000 -0.177 0.000 0.964 90 Q CA -0.288 55.327 55.803 -0.312 0.000 0.880 90 Q CB 1.082 29.671 28.738 -0.249 0.000 1.286 90 Q HN 0.776 nan 8.270 nan 0.000 0.445 91 H N 0.541 119.556 119.070 -0.091 0.000 2.587 91 H HA 0.297 4.853 4.556 0.000 0.000 0.245 91 H C -0.679 174.678 175.328 0.049 0.000 1.238 91 H CA -0.607 55.415 56.048 -0.044 0.000 0.963 91 H CB -0.197 29.537 29.762 -0.047 0.000 1.904 91 H HN 0.681 nan 8.280 nan 0.000 0.584 92 Y N 0.909 121.115 120.300 -0.158 0.000 2.301 92 Y HA 0.276 4.827 4.550 0.000 0.000 0.295 92 Y C 0.075 175.953 175.900 -0.036 0.000 1.126 92 Y CA 0.213 58.254 58.100 -0.099 0.000 1.154 92 Y CB 0.509 38.901 38.460 -0.113 0.000 1.075 92 Y HN 0.265 nan 8.280 nan 0.000 0.534 93 N N -0.985 117.749 118.700 0.057 0.000 2.531 93 N HA 0.165 4.905 4.740 0.000 0.000 0.290 93 N C 0.901 176.405 175.510 -0.010 0.000 1.257 93 N CA 0.633 53.679 53.050 -0.007 0.000 0.863 93 N CB 1.497 40.022 38.487 0.062 0.000 1.320 93 N HN 0.216 nan 8.380 nan 0.000 0.538 94 S N 0.624 116.314 115.700 -0.018 0.000 2.320 94 S HA -0.196 4.275 4.470 0.000 0.000 0.320 94 S C -1.676 172.919 174.600 -0.009 0.000 1.090 94 S CA 1.127 59.318 58.200 -0.014 0.000 1.631 94 S CB -2.388 60.807 63.200 -0.009 0.000 1.389 94 S HN 0.649 nan 8.310 nan 0.000 0.474 95 P HA 0.382 nan 4.420 nan 0.000 0.297 95 P C -0.881 176.411 177.300 -0.014 0.000 1.319 95 P CA -0.727 62.371 63.100 -0.003 0.000 0.810 95 P CB 0.839 32.542 31.700 0.006 0.000 0.947 96 Q N 1.640 121.424 119.800 -0.027 0.000 2.349 96 Q HA 0.387 4.727 4.340 0.000 0.000 0.287 96 Q C -0.351 175.576 176.000 -0.123 0.000 1.044 96 Q CA -0.103 55.648 55.803 -0.086 0.000 0.918 96 Q CB -0.165 28.508 28.738 -0.109 0.000 1.242 96 Q HN 0.534 nan 8.270 nan 0.000 0.405 97 T N -0.461 113.967 114.554 -0.209 0.000 2.901 97 T HA 0.723 5.073 4.350 0.000 0.000 0.293 97 T C -0.810 173.691 174.700 -0.331 0.000 1.084 97 T CA -0.786 61.232 62.100 -0.136 0.000 1.008 97 T CB 0.900 69.751 68.868 -0.029 0.000 1.170 97 T HN 0.476 nan 8.240 nan 0.000 0.509 98 F N -0.262 119.670 119.950 -0.031 0.000 2.575 98 F HA 0.726 5.253 4.527 0.001 0.000 0.330 98 F C 1.161 176.983 175.800 0.038 0.000 1.056 98 F CA -0.670 57.323 58.000 -0.012 0.000 0.964 98 F CB 1.688 40.659 39.000 -0.048 0.000 1.258 98 F HN 1.008 nan 8.300 nan 0.000 0.484 99 G N -0.186 108.782 108.800 0.280 0.000 2.599 99 G HA2 0.389 4.349 3.960 0.000 0.000 0.264 99 G HA3 0.389 4.349 3.960 0.000 0.000 0.264 99 G C 0.940 176.028 174.900 0.314 0.000 1.200 99 G CA -0.220 45.012 45.100 0.219 0.000 0.896 99 G HN 0.922 nan 8.290 nan 0.000 0.536 100 G N -1.122 107.801 108.800 0.204 0.000 2.471 100 G HA2 0.429 4.389 3.960 0.000 0.000 0.219 100 G HA3 0.429 4.389 3.960 0.000 0.000 0.219 100 G C 0.997 175.985 174.900 0.147 0.000 1.125 100 G CA 1.065 46.278 45.100 0.187 0.000 0.775 100 G HN 2.021 nan 8.290 nan 0.000 0.548 101 G N -2.467 106.331 108.800 -0.003 0.000 2.617 101 G HA2 0.243 4.204 3.960 0.000 0.000 0.686 101 G HA3 0.243 4.204 3.960 0.000 0.000 0.686 101 G C -0.687 174.157 174.900 -0.093 0.000 1.214 101 G CA -0.339 44.526 45.100 -0.391 0.000 0.796 101 G HN 0.615 nan 8.290 nan 0.000 0.654 102 T N 1.491 116.008 114.554 -0.061 0.000 2.930 102 T HA 0.444 4.794 4.350 0.000 0.000 0.313 102 T C 0.181 174.985 174.700 0.174 0.000 1.019 102 T CA -0.587 61.589 62.100 0.126 0.000 1.004 102 T CB 1.334 70.317 68.868 0.191 0.000 0.987 102 T HN 0.692 nan 8.240 nan 0.000 0.456 103 K N 3.489 124.010 120.400 0.202 0.000 2.349 103 K HA 0.354 4.674 4.320 0.000 0.000 0.289 103 K C -0.448 176.308 176.600 0.260 0.000 1.064 103 K CA -0.634 55.777 56.287 0.206 0.000 0.947 103 K CB 0.263 32.871 32.500 0.180 0.000 1.007 103 K HN 0.333 nan 8.250 nan 0.000 0.478 104 L N 4.972 126.359 121.223 0.274 0.000 2.276 104 L HA 0.267 4.607 4.340 0.000 0.000 0.286 104 L C -0.787 176.205 176.870 0.203 0.000 1.061 104 L CA 0.448 55.441 54.840 0.255 0.000 0.807 104 L CB 0.890 43.151 42.059 0.337 0.000 1.177 104 L HN 0.677 nan 8.230 nan 0.000 0.429 105 E N 5.154 125.465 120.200 0.185 0.000 2.299 105 E HA 0.470 4.821 4.350 0.000 0.000 0.265 105 E C -1.098 175.580 176.600 0.131 0.000 0.911 105 E CA -0.873 55.629 56.400 0.170 0.000 0.789 105 E CB 2.553 32.389 29.700 0.226 0.000 1.246 105 E HN 0.465 nan 8.360 nan 0.000 0.427 106 I N 1.910 122.527 120.570 0.078 0.000 2.354 106 I HA 0.190 4.360 4.170 0.000 0.000 0.292 106 I C 0.011 176.090 176.117 -0.064 0.000 0.989 106 I CA -0.609 60.682 61.300 -0.015 0.000 1.188 106 I CB 1.037 38.977 38.000 -0.099 0.000 1.342 106 I HN 0.187 nan 8.210 nan 0.000 0.457 107 K N 6.677 127.084 120.400 0.010 0.000 2.368 107 K HA 0.408 4.728 4.320 0.000 0.000 0.282 107 K C -0.244 176.279 176.600 -0.128 0.000 1.035 107 K CA -0.189 56.137 56.287 0.065 0.000 0.973 107 K CB 1.086 33.659 32.500 0.122 0.000 0.957 107 K HN 0.517 nan 8.250 nan 0.000 0.474 108 R N 0.806 121.187 120.500 -0.198 0.000 2.781 108 R HA 0.438 4.778 4.340 0.000 0.000 0.269 108 R C -1.394 174.979 176.300 0.122 0.000 1.025 108 R CA -0.759 55.200 56.100 -0.235 0.000 0.914 108 R CB 1.743 31.634 30.300 -0.683 0.000 1.236 108 R HN 0.718 nan 8.270 nan 0.000 0.465 109 A N 1.537 124.416 122.820 0.099 0.000 2.462 109 A HA 0.166 4.486 4.320 0.000 0.000 0.243 109 A C -0.587 177.164 177.584 0.279 0.000 1.076 109 A CA -0.096 52.041 52.037 0.165 0.000 0.773 109 A CB 0.106 19.164 19.000 0.097 0.000 1.010 109 A HN 0.612 nan 8.150 nan 0.000 0.493 110 D N 0.743 121.303 120.400 0.268 0.000 2.414 110 D HA 0.436 5.076 4.640 0.000 0.000 0.242 110 D C 0.144 176.605 176.300 0.268 0.000 1.129 110 D CA 1.102 55.278 54.000 0.294 0.000 0.885 110 D CB 1.166 42.080 40.800 0.190 0.000 1.198 110 D HN 0.696 nan 8.370 nan 0.000 0.437 111 A N 0.959 123.983 122.820 0.339 0.000 2.414 111 A HA 0.678 4.998 4.320 0.000 0.000 0.306 111 A C -0.466 177.264 177.584 0.244 0.000 1.054 111 A CA -0.756 51.433 52.037 0.254 0.000 0.724 111 A CB 1.594 20.721 19.000 0.212 0.000 1.267 111 A HN 0.549 nan 8.150 nan 0.000 0.418 112 A N 3.197 126.086 122.820 0.115 0.000 2.354 112 A HA 0.709 5.029 4.320 0.000 0.000 0.269 112 A C -2.362 175.183 177.584 -0.066 0.000 1.109 112 A CA -1.368 50.642 52.037 -0.044 0.000 0.800 112 A CB -0.271 18.738 19.000 0.014 0.000 1.045 112 A HN 0.583 nan 8.150 nan 0.000 0.489 113 P HA 0.223 nan 4.420 nan 0.000 0.279 113 P C -0.509 176.793 177.300 0.004 0.000 1.239 113 P CA -0.002 63.088 63.100 -0.018 0.000 0.789 113 P CB 0.770 32.351 31.700 -0.198 0.000 0.933 114 T N 2.297 116.894 114.554 0.070 0.000 2.729 114 T HA 0.272 4.622 4.350 0.000 0.000 0.296 114 T C 0.286 175.029 174.700 0.073 0.000 0.928 114 T CA -0.248 61.885 62.100 0.056 0.000 1.045 114 T CB 0.201 69.106 68.868 0.062 0.000 0.902 114 T HN 0.103 nan 8.240 nan 0.000 0.500 115 V N 3.672 123.609 119.914 0.037 0.000 2.435 115 V HA 0.519 4.640 4.120 0.000 0.000 0.290 115 V C 0.054 176.173 176.094 0.043 0.000 1.030 115 V CA -0.688 61.635 62.300 0.038 0.000 0.881 115 V CB 1.747 33.553 31.823 -0.028 0.000 0.983 115 V HN 0.942 nan 8.190 nan 0.000 0.445 116 S N 5.337 121.101 115.700 0.107 0.000 2.707 116 S HA 0.601 5.071 4.470 0.000 0.000 0.303 116 S C -0.532 174.046 174.600 -0.037 0.000 1.132 116 S CA -0.329 57.891 58.200 0.034 0.000 1.046 116 S CB 1.551 64.893 63.200 0.237 0.000 1.004 116 S HN 0.678 nan 8.310 nan 0.000 0.483 117 I N 3.327 123.753 120.570 -0.239 0.000 2.428 117 I HA 0.600 4.770 4.170 0.000 0.000 0.296 117 I C -1.651 174.151 176.117 -0.524 0.000 0.985 117 I CA -0.824 60.375 61.300 -0.168 0.000 1.260 117 I CB 0.568 38.575 38.000 0.013 0.000 1.389 117 I HN 0.519 nan 8.210 nan 0.000 0.484 118 F N 7.153 127.030 119.950 -0.123 0.000 2.539 118 F HA 0.504 5.031 4.527 0.000 0.000 0.318 118 F C -2.234 173.302 175.800 -0.439 0.000 1.135 118 F CA -2.068 55.786 58.000 -0.243 0.000 0.915 118 F CB 1.437 40.369 39.000 -0.113 0.000 1.176 118 F HN 0.301 nan 8.300 nan 0.000 0.440 119 P HA 0.186 nan 4.420 nan 0.000 0.272 119 P C -2.588 174.595 177.300 -0.195 0.000 1.230 119 P CA -1.144 61.632 63.100 -0.540 0.000 0.788 119 P CB 0.001 31.428 31.700 -0.454 0.000 0.949 120 P HA 0.056 nan 4.420 nan 0.000 0.271 120 P C 0.035 177.235 177.300 -0.167 0.000 1.216 120 P CA 0.042 62.992 63.100 -0.251 0.000 0.771 120 P CB 0.282 31.687 31.700 -0.491 0.000 0.864 121 S N 1.807 117.432 115.700 -0.126 0.000 2.563 121 S HA 0.007 4.477 4.470 0.000 0.000 0.284 121 S C 1.626 176.182 174.600 -0.075 0.000 1.331 121 S CA 0.290 58.442 58.200 -0.081 0.000 1.047 121 S CB 0.003 63.160 63.200 -0.071 0.000 0.859 121 S HN 0.523 nan 8.310 nan 0.000 0.514 122 S N 3.229 118.905 115.700 -0.041 0.000 2.399 122 S HA -0.124 4.346 4.470 0.000 0.000 0.231 122 S C 1.339 175.921 174.600 -0.030 0.000 1.022 122 S CA 1.285 59.470 58.200 -0.025 0.000 0.983 122 S CB -0.586 62.612 63.200 -0.004 0.000 0.803 122 S HN 0.863 nan 8.310 nan 0.000 0.480 123 E N 0.986 121.166 120.200 -0.034 0.000 2.152 123 E HA -0.117 4.234 4.350 0.000 0.000 0.192 123 E C 2.271 178.845 176.600 -0.043 0.000 0.983 123 E CA 0.923 57.303 56.400 -0.033 0.000 0.818 123 E CB -0.180 29.501 29.700 -0.031 0.000 0.758 123 E HN 0.687 nan 8.360 nan 0.000 0.467 124 Q N 0.292 120.055 119.800 -0.062 0.000 2.172 124 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 124 Q C 1.819 177.774 176.000 -0.075 0.000 0.964 124 Q CA 0.603 56.361 55.803 -0.076 0.000 0.855 124 Q CB 0.242 28.916 28.738 -0.106 0.000 0.918 124 Q HN 0.223 nan 8.270 nan 0.000 0.444 125 L N 0.381 121.558 121.223 -0.076 0.000 2.362 125 L HA -0.083 4.257 4.340 0.000 0.000 0.219 125 L C 1.938 178.793 176.870 -0.025 0.000 1.134 125 L CA 1.404 56.211 54.840 -0.055 0.000 0.807 125 L CB -1.086 40.949 42.059 -0.040 0.000 0.927 125 L HN 0.277 nan 8.230 nan 0.000 0.447 126 T N -1.853 112.686 114.554 -0.025 0.000 2.942 126 T HA -0.101 4.249 4.350 0.000 0.000 0.265 126 T C 2.114 176.804 174.700 -0.017 0.000 1.062 126 T CA 1.295 63.386 62.100 -0.015 0.000 1.139 126 T CB 0.141 69.001 68.868 -0.014 0.000 0.883 126 T HN 0.238 nan 8.240 nan 0.000 0.468 127 S N 0.023 115.708 115.700 -0.025 0.000 2.402 127 S HA 0.146 4.616 4.470 0.000 0.000 0.229 127 S C 1.783 176.371 174.600 -0.021 0.000 1.021 127 S CA 1.476 59.661 58.200 -0.025 0.000 0.974 127 S CB -0.431 62.749 63.200 -0.033 0.000 0.800 127 S HN 0.775 nan 8.310 nan 0.000 0.484 128 G N -0.881 107.906 108.800 -0.023 0.000 2.159 128 G HA2 0.043 4.003 3.960 0.000 0.000 0.170 128 G HA3 0.043 4.003 3.960 0.000 0.000 0.170 128 G C 0.180 175.068 174.900 -0.019 0.000 1.007 128 G CA -0.152 44.940 45.100 -0.014 0.000 0.672 128 G HN 0.993 nan 8.290 nan 0.000 0.507 129 G N -0.935 107.840 108.800 -0.042 0.000 2.605 129 G HA2 0.967 4.927 3.960 0.000 0.000 0.296 129 G HA3 0.967 4.927 3.960 0.000 0.000 0.296 129 G C -0.622 174.212 174.900 -0.111 0.000 1.304 129 G CA 0.058 45.124 45.100 -0.058 0.000 0.941 129 G HN 1.573 nan 8.290 nan 0.000 0.475 130 A N -0.023 122.713 122.820 -0.140 0.000 2.414 130 A HA 0.863 5.184 4.320 0.000 0.000 0.306 130 A C -0.462 176.977 177.584 -0.241 0.000 1.054 130 A CA -0.587 51.288 52.037 -0.270 0.000 0.724 130 A CB 1.821 20.567 19.000 -0.423 0.000 1.267 130 A HN 1.012 nan 8.150 nan 0.000 0.418 131 S N 0.532 116.068 115.700 -0.273 0.000 2.614 131 S HA 0.519 4.990 4.470 0.000 0.000 0.288 131 S C -0.846 173.613 174.600 -0.235 0.000 1.137 131 S CA -0.485 57.574 58.200 -0.235 0.000 0.992 131 S CB 1.616 64.707 63.200 -0.182 0.000 1.026 131 S HN 0.736 nan 8.310 nan 0.000 0.486 132 V N 3.649 123.410 119.914 -0.255 0.000 2.333 132 V HA 0.389 4.509 4.120 0.000 0.000 0.274 132 V C -0.050 176.010 176.094 -0.057 0.000 1.028 132 V CA -0.659 61.561 62.300 -0.134 0.000 0.851 132 V CB 0.970 32.739 31.823 -0.088 0.000 1.000 132 V HN 0.682 nan 8.190 nan 0.000 0.456 133 V N 3.827 123.755 119.914 0.023 0.000 2.567 133 V HA 0.410 4.530 4.120 0.000 0.000 0.289 133 V C 0.070 176.222 176.094 0.097 0.000 1.049 133 V CA -0.347 61.929 62.300 -0.040 0.000 0.969 133 V CB 1.630 33.291 31.823 -0.269 0.000 0.995 133 V HN 0.975 nan 8.190 nan 0.000 0.471 134 c N 6.049 124.646 118.600 -0.005 0.000 2.442 134 c HA 0.638 5.208 4.570 0.000 0.000 0.335 134 c C -0.624 173.374 174.090 -0.153 0.000 1.134 134 c CA -0.829 55.499 56.329 -0.002 0.000 1.344 134 c CB -0.254 42.263 42.510 0.011 0.000 1.956 134 c HN 0.695 nan 8.230 nan 0.000 0.438 135 F N 5.228 125.283 119.950 0.176 0.000 2.385 135 F HA 0.642 5.169 4.527 0.000 0.000 0.336 135 F C 0.169 176.016 175.800 0.078 0.000 1.100 135 F CA -0.693 57.380 58.000 0.121 0.000 1.116 135 F CB 1.039 40.135 39.000 0.160 0.000 1.166 135 F HN 0.264 nan 8.300 nan 0.000 0.511 136 L N 4.391 125.784 121.223 0.283 0.000 2.433 136 L HA 0.362 4.702 4.340 0.000 0.000 0.256 136 L C -0.661 176.432 176.870 0.373 0.000 1.063 136 L CA -0.300 54.670 54.840 0.217 0.000 0.922 136 L CB 0.299 42.401 42.059 0.072 0.000 1.238 136 L HN 0.433 nan 8.230 nan 0.000 0.466 137 N N 2.464 121.334 118.700 0.283 0.000 2.456 137 N HA 0.331 5.071 4.740 0.000 0.000 0.288 137 N C -0.459 175.188 175.510 0.228 0.000 1.059 137 N CA -0.600 52.584 53.050 0.223 0.000 0.946 137 N CB 1.077 39.630 38.487 0.111 0.000 1.150 137 N HN 0.439 nan 8.380 nan 0.000 0.479 138 N N 0.551 119.328 118.700 0.129 0.000 2.482 138 N HA -0.210 4.530 4.740 0.000 0.000 0.288 138 N C -1.501 174.117 175.510 0.181 0.000 1.319 138 N CA 0.519 53.605 53.050 0.059 0.000 0.671 138 N CB -1.307 37.210 38.487 0.049 0.000 0.911 138 N HN 0.507 nan 8.380 nan 0.000 0.531 139 F N -0.973 119.077 119.950 0.166 0.000 2.631 139 F HA 0.639 5.166 4.527 0.000 0.000 0.308 139 F C -1.073 174.981 175.800 0.423 0.000 1.097 139 F CA -1.333 56.777 58.000 0.184 0.000 0.952 139 F CB 1.323 40.307 39.000 -0.028 0.000 1.307 139 F HN 0.131 nan 8.300 nan 0.000 0.450 140 Y N 3.051 123.643 120.300 0.485 0.000 2.490 140 Y HA 0.584 5.134 4.550 0.000 0.000 0.346 140 Y C -3.210 172.889 175.900 0.331 0.000 1.023 140 Y CA -2.090 56.244 58.100 0.390 0.000 1.142 140 Y CB 1.138 39.738 38.460 0.234 0.000 1.126 140 Y HN 0.428 nan 8.280 nan 0.000 0.647 141 P HA 0.333 nan 4.420 nan 0.000 0.309 141 P C 0.018 177.280 177.300 -0.063 0.000 1.438 141 P CA -0.764 62.089 63.100 -0.411 0.000 1.059 141 P CB 2.684 34.193 31.700 -0.318 0.000 1.231 142 K N 1.180 121.399 120.400 -0.302 0.000 2.103 142 K HA -0.108 4.212 4.320 0.000 0.000 0.207 142 K C -0.361 176.198 176.600 -0.069 0.000 1.048 142 K CA 1.312 57.339 56.287 -0.434 0.000 0.930 142 K CB -0.375 31.568 32.500 -0.928 0.000 0.716 142 K HN 0.525 nan 8.250 nan 0.000 0.444 143 D N 0.655 120.973 120.400 -0.136 0.000 2.434 143 D HA 0.162 4.802 4.640 0.000 0.000 0.252 143 D C -0.450 175.836 176.300 -0.023 0.000 1.185 143 D CA 0.629 54.569 54.000 -0.099 0.000 0.886 143 D CB 0.764 41.486 40.800 -0.131 0.000 1.148 143 D HN 0.183 nan 8.370 nan 0.000 0.483 144 I N 1.935 122.528 120.570 0.039 0.000 2.918 144 I HA 0.346 4.516 4.170 0.000 0.000 0.301 144 I C -1.731 174.430 176.117 0.073 0.000 1.312 144 I CA -0.826 60.492 61.300 0.031 0.000 1.007 144 I CB 2.037 40.003 38.000 -0.057 0.000 1.281 144 I HN 0.162 nan 8.210 nan 0.000 0.440 145 N N 4.350 123.062 118.700 0.019 0.000 2.296 145 N HA 0.661 5.402 4.740 0.000 0.000 0.294 145 N C -1.839 173.661 175.510 -0.016 0.000 1.033 145 N CA -0.316 52.752 53.050 0.030 0.000 0.839 145 N CB 2.284 40.777 38.487 0.009 0.000 1.395 145 N HN 0.277 nan 8.380 nan 0.000 0.479 146 V N 2.851 122.761 119.914 -0.006 0.000 2.495 146 V HA 0.502 4.622 4.120 0.000 0.000 0.298 146 V C -0.153 175.894 176.094 -0.078 0.000 1.031 146 V CA -0.762 61.482 62.300 -0.093 0.000 0.871 146 V CB 1.517 33.267 31.823 -0.123 0.000 0.988 146 V HN 0.535 nan 8.190 nan 0.000 0.432 147 K N 3.324 123.634 120.400 -0.149 0.000 2.244 147 K HA 0.438 4.758 4.320 0.000 0.000 0.260 147 K C -1.526 174.974 176.600 -0.167 0.000 0.951 147 K CA -0.379 55.859 56.287 -0.082 0.000 0.826 147 K CB 1.992 34.460 32.500 -0.053 0.000 1.108 147 K HN 0.659 nan 8.250 nan 0.000 0.433 148 W N 3.799 125.104 121.300 0.008 0.000 2.298 148 W HA 0.274 4.934 4.660 0.000 0.000 0.327 148 W C -0.061 176.456 176.519 -0.002 0.000 0.988 148 W CA -0.578 56.777 57.345 0.018 0.000 1.448 148 W CB 0.892 30.370 29.460 0.029 0.000 1.243 148 W HN 0.175 nan 8.180 nan 0.000 0.388 149 K N 4.074 124.588 120.400 0.189 0.000 2.201 149 K HA 0.542 4.863 4.320 0.000 0.000 0.278 149 K C -0.478 176.148 176.600 0.043 0.000 1.027 149 K CA -0.633 55.701 56.287 0.079 0.000 0.909 149 K CB 1.425 33.930 32.500 0.007 0.000 1.062 149 K HN 0.325 nan 8.250 nan 0.000 0.465 150 I N 2.347 122.868 120.570 -0.081 0.000 2.410 150 I HA 0.112 4.282 4.170 0.000 0.000 0.286 150 I C -0.142 175.822 176.117 -0.256 0.000 1.009 150 I CA -0.491 60.637 61.300 -0.285 0.000 1.111 150 I CB 1.611 39.338 38.000 -0.455 0.000 1.262 150 I HN 0.654 nan 8.210 nan 0.000 0.443 151 D N 4.982 125.231 120.400 -0.253 0.000 2.983 151 D HA -0.228 4.412 4.640 0.000 0.000 0.225 151 D C 1.073 177.313 176.300 -0.100 0.000 1.174 151 D CA 1.655 55.558 54.000 -0.161 0.000 0.831 151 D CB -0.565 40.158 40.800 -0.129 0.000 1.104 151 D HN 1.200 nan 8.370 nan 0.000 0.421 152 G N -0.933 107.814 108.800 -0.088 0.000 2.697 152 G HA2 -0.233 3.728 3.960 0.000 0.000 0.200 152 G HA3 -0.233 3.728 3.960 0.000 0.000 0.200 152 G C 0.238 175.110 174.900 -0.046 0.000 1.106 152 G CA 0.506 45.571 45.100 -0.057 0.000 0.748 152 G HN 1.003 nan 8.290 nan 0.000 0.503 153 S N 1.147 116.815 115.700 -0.053 0.000 2.617 153 S HA 0.665 5.136 4.470 0.000 0.000 0.283 153 S C 0.019 174.601 174.600 -0.030 0.000 1.189 153 S CA 0.338 58.516 58.200 -0.037 0.000 1.036 153 S CB 2.036 65.215 63.200 -0.036 0.000 1.014 153 S HN 1.109 nan 8.310 nan 0.000 0.522 154 E N 1.019 121.218 120.200 -0.003 0.000 2.312 154 E HA 0.572 4.922 4.350 0.000 0.000 0.259 154 E C -0.441 176.180 176.600 0.034 0.000 1.122 154 E CA -1.034 55.385 56.400 0.032 0.000 0.922 154 E CB 0.599 30.326 29.700 0.046 0.000 1.109 154 E HN 0.570 nan 8.360 nan 0.000 0.442 155 R N 0.229 120.778 120.500 0.082 0.000 2.599 155 R HA 0.169 4.510 4.340 0.000 0.000 0.295 155 R C -0.192 176.160 176.300 0.086 0.000 0.963 155 R CA -0.374 55.762 56.100 0.060 0.000 0.883 155 R CB 1.616 31.941 30.300 0.042 0.000 1.171 155 R HN 0.705 nan 8.270 nan 0.000 0.450 156 Q N 1.620 121.451 119.800 0.052 0.000 2.462 156 Q HA 0.206 4.546 4.340 0.000 0.000 0.224 156 Q C -0.646 175.378 176.000 0.040 0.000 0.911 156 Q CA 0.781 56.618 55.803 0.058 0.000 0.925 156 Q CB 0.362 29.128 28.738 0.045 0.000 1.063 156 Q HN 0.775 nan 8.270 nan 0.000 0.572 157 N N -1.172 117.540 118.700 0.019 0.000 2.524 157 N HA 0.447 5.187 4.740 0.000 0.000 0.283 157 N C 0.303 175.801 175.510 -0.021 0.000 1.142 157 N CA 0.171 53.224 53.050 0.005 0.000 0.984 157 N CB 1.230 39.721 38.487 0.006 0.000 1.155 157 N HN 0.218 nan 8.380 nan 0.000 0.467 158 G N -0.584 108.199 108.800 -0.028 0.000 2.149 158 G HA2 -0.202 3.759 3.960 0.000 0.000 0.235 158 G HA3 -0.202 3.759 3.960 0.000 0.000 0.235 158 G C -0.588 174.249 174.900 -0.106 0.000 1.018 158 G CA 0.163 45.225 45.100 -0.062 0.000 0.728 158 G HN 0.584 nan 8.290 nan 0.000 0.508 159 V N 0.158 120.035 119.914 -0.062 0.000 2.495 159 V HA 0.799 4.920 4.120 0.000 0.000 0.298 159 V C -0.027 176.063 176.094 -0.007 0.000 1.031 159 V CA -0.937 61.328 62.300 -0.059 0.000 0.871 159 V CB 1.799 33.643 31.823 0.035 0.000 0.988 159 V HN 0.269 nan 8.190 nan 0.000 0.432 160 L N 4.746 125.958 121.223 -0.018 0.000 2.381 160 L HA 0.612 4.952 4.340 0.000 0.000 0.274 160 L C -0.411 176.450 176.870 -0.015 0.000 0.988 160 L CA -0.226 54.612 54.840 -0.002 0.000 0.824 160 L CB 1.923 43.969 42.059 -0.021 0.000 1.263 160 L HN 0.526 nan 8.230 nan 0.000 0.410 161 N N 1.112 119.800 118.700 -0.020 0.000 2.321 161 N HA 0.659 5.400 4.740 0.000 0.000 0.299 161 N C -1.103 174.296 175.510 -0.185 0.000 1.048 161 N CA -0.498 52.439 53.050 -0.189 0.000 0.836 161 N CB 2.251 40.562 38.487 -0.294 0.000 1.269 161 N HN 0.433 nan 8.380 nan 0.000 0.486 162 S N 1.538 117.052 115.700 -0.311 0.000 2.594 162 S HA 0.539 5.010 4.470 0.000 0.000 0.296 162 S C -1.505 172.991 174.600 -0.173 0.000 1.124 162 S CA -0.720 57.426 58.200 -0.090 0.000 1.011 162 S CB 0.510 63.713 63.200 0.005 0.000 1.016 162 S HN 0.390 nan 8.310 nan 0.000 0.485 163 W N 3.755 125.129 121.300 0.123 0.000 2.520 163 W HA 0.313 4.973 4.660 0.000 0.000 0.323 163 W C 0.703 177.305 176.519 0.137 0.000 1.062 163 W CA -0.700 56.737 57.345 0.153 0.000 1.215 163 W CB 1.689 31.233 29.460 0.140 0.000 1.340 163 W HN 0.750 nan 8.180 nan 0.000 0.516 164 T N -0.864 113.890 114.554 0.333 0.000 2.828 164 T HA 0.110 4.460 4.350 0.000 0.000 0.290 164 T C 0.131 174.973 174.700 0.235 0.000 1.019 164 T CA -0.667 61.562 62.100 0.217 0.000 1.031 164 T CB 1.288 70.234 68.868 0.129 0.000 1.001 164 T HN 0.214 nan 8.240 nan 0.000 0.531 165 D N 1.106 121.586 120.400 0.133 0.000 2.372 165 D HA 0.059 4.699 4.640 0.000 0.000 0.243 165 D C 0.456 176.741 176.300 -0.025 0.000 1.121 165 D CA -0.023 54.032 54.000 0.091 0.000 0.898 165 D CB 0.671 41.501 40.800 0.049 0.000 1.202 165 D HN 0.617 nan 8.370 nan 0.000 0.428 166 Q N 1.243 120.959 119.800 -0.140 0.000 2.304 166 Q HA -0.079 4.261 4.340 0.000 0.000 0.301 166 Q C -0.125 175.715 176.000 -0.267 0.000 1.063 166 Q CA 0.302 55.816 55.803 -0.481 0.000 0.947 166 Q CB 0.643 29.086 28.738 -0.492 0.000 1.201 166 Q HN 0.363 nan 8.270 nan 0.000 0.389 167 D N 1.134 121.361 120.400 -0.288 0.000 2.389 167 D HA -0.021 4.619 4.640 0.000 0.000 0.247 167 D C 0.583 176.803 176.300 -0.132 0.000 1.128 167 D CA 0.254 54.155 54.000 -0.166 0.000 0.884 167 D CB 1.072 41.784 40.800 -0.147 0.000 1.194 167 D HN 0.703 nan 8.370 nan 0.000 0.441 168 S N 3.142 118.794 115.700 -0.080 0.000 2.481 168 S HA -0.076 4.394 4.470 0.000 0.000 0.231 168 S C 1.210 175.782 174.600 -0.047 0.000 0.996 168 S CA 0.653 58.824 58.200 -0.050 0.000 0.942 168 S CB 0.261 63.448 63.200 -0.022 0.000 0.768 168 S HN 0.509 nan 8.310 nan 0.000 0.520 169 K N 0.828 121.194 120.400 -0.057 0.000 2.312 169 K HA 0.197 4.518 4.320 0.000 0.000 0.206 169 K C 1.298 177.858 176.600 -0.068 0.000 1.121 169 K CA 0.530 56.788 56.287 -0.049 0.000 0.923 169 K CB -0.091 32.388 32.500 -0.036 0.000 1.162 169 K HN 0.170 nan 8.250 nan 0.000 0.478 170 D N 1.381 121.733 120.400 -0.079 0.000 2.178 170 D HA -0.051 4.590 4.640 0.000 0.000 0.202 170 D C 0.243 176.465 176.300 -0.131 0.000 0.974 170 D CA 0.942 54.890 54.000 -0.086 0.000 0.841 170 D CB 0.093 40.846 40.800 -0.079 0.000 0.953 170 D HN 0.011 nan 8.370 nan 0.000 0.478 171 S N -0.636 114.957 115.700 -0.179 0.000 3.380 171 S HA -0.171 4.299 4.470 0.000 0.000 0.300 171 S C 0.630 175.038 174.600 -0.320 0.000 1.255 171 S CA 1.017 59.053 58.200 -0.273 0.000 0.963 171 S CB -2.119 60.906 63.200 -0.291 0.000 1.106 171 S HN 0.592 nan 8.310 nan 0.000 0.629 172 T N -1.044 113.363 114.554 -0.245 0.000 2.934 172 T HA 0.724 5.074 4.350 0.000 0.000 0.283 172 T C -0.255 174.219 174.700 -0.376 0.000 1.005 172 T CA -0.588 61.404 62.100 -0.181 0.000 1.041 172 T CB 1.024 69.841 68.868 -0.085 0.000 1.042 172 T HN 0.176 nan 8.240 nan 0.000 0.505 173 Y N -0.197 119.889 120.300 -0.357 0.000 2.534 173 Y HA 0.649 5.199 4.550 0.000 0.000 0.329 173 Y C 0.630 176.112 175.900 -0.697 0.000 1.154 173 Y CA -0.693 57.114 58.100 -0.487 0.000 1.192 173 Y CB 2.443 40.594 38.460 -0.514 0.000 1.275 173 Y HN 0.795 nan 8.280 nan 0.000 0.491 174 S N 2.252 117.917 115.700 -0.058 0.000 2.541 174 S HA 0.748 5.218 4.470 0.000 0.000 0.271 174 S C -1.117 173.655 174.600 0.286 0.000 1.133 174 S CA -0.982 57.313 58.200 0.158 0.000 0.876 174 S CB 1.693 64.958 63.200 0.108 0.000 1.105 174 S HN 0.629 nan 8.310 nan 0.000 0.470 175 M N -0.073 119.703 119.600 0.293 0.000 2.618 175 M HA 0.823 5.303 4.480 0.000 0.000 0.281 175 M C -1.259 175.039 176.300 -0.002 0.000 1.267 175 M CA -0.505 54.775 55.300 -0.035 0.000 0.845 175 M CB 2.149 34.460 32.600 -0.481 0.000 1.732 175 M HN 0.354 nan 8.290 nan 0.000 0.461 176 S N 0.672 116.292 115.700 -0.133 0.000 2.503 176 S HA 0.730 5.200 4.470 0.000 0.000 0.301 176 S C -1.133 173.380 174.600 -0.145 0.000 1.087 176 S CA -0.651 57.498 58.200 -0.085 0.000 1.042 176 S CB 2.053 65.240 63.200 -0.021 0.000 1.043 176 S HN 0.659 nan 8.310 nan 0.000 0.489 177 S N 1.812 117.478 115.700 -0.056 0.000 2.561 177 S HA 0.654 5.124 4.470 0.000 0.000 0.303 177 S C -1.004 173.711 174.600 0.192 0.000 1.110 177 S CA -0.561 57.725 58.200 0.143 0.000 1.034 177 S CB 1.352 64.753 63.200 0.335 0.000 1.010 177 S HN 0.681 nan 8.310 nan 0.000 0.482 178 T N 3.643 118.222 114.554 0.041 0.000 2.847 178 T HA 0.375 4.725 4.350 0.000 0.000 0.291 178 T C -0.899 173.598 174.700 -0.339 0.000 0.998 178 T CA -0.454 61.562 62.100 -0.139 0.000 0.967 178 T CB 1.050 69.840 68.868 -0.130 0.000 0.954 178 T HN 0.369 nan 8.240 nan 0.000 0.441 179 L N 4.455 125.277 121.223 -0.669 0.000 2.270 179 L HA 0.414 4.754 4.340 0.000 0.000 0.286 179 L C 0.030 176.673 176.870 -0.378 0.000 1.059 179 L CA 0.139 54.554 54.840 -0.709 0.000 0.839 179 L CB 0.115 41.465 42.059 -1.181 0.000 1.221 179 L HN 0.616 nan 8.230 nan 0.000 0.431 180 T N 6.224 120.633 114.554 -0.243 0.000 2.780 180 T HA 0.564 4.914 4.350 0.000 0.000 0.294 180 T C 0.250 174.885 174.700 -0.109 0.000 0.949 180 T CA -0.179 61.827 62.100 -0.157 0.000 1.074 180 T CB 0.706 69.506 68.868 -0.113 0.000 0.910 180 T HN 0.451 nan 8.240 nan 0.000 0.501 181 L N 1.660 122.833 121.223 -0.083 0.000 2.218 181 L HA 0.708 5.048 4.340 0.000 0.000 0.243 181 L C 0.320 177.184 176.870 -0.011 0.000 1.132 181 L CA -1.304 53.524 54.840 -0.020 0.000 1.052 181 L CB 1.674 43.760 42.059 0.044 0.000 1.599 181 L HN 0.634 nan 8.230 nan 0.000 0.468 182 T N -3.397 111.178 114.554 0.034 0.000 2.908 182 T HA 0.235 4.585 4.350 0.000 0.000 0.290 182 T C 0.479 175.218 174.700 0.065 0.000 1.034 182 T CA -0.778 61.340 62.100 0.030 0.000 1.010 182 T CB 2.050 70.938 68.868 0.034 0.000 1.068 182 T HN 0.608 nan 8.240 nan 0.000 0.481 183 K N 0.885 121.309 120.400 0.041 0.000 2.160 183 K HA -0.238 4.082 4.320 0.000 0.000 0.206 183 K C 1.147 177.814 176.600 0.111 0.000 1.047 183 K CA 2.207 58.536 56.287 0.070 0.000 0.930 183 K CB -0.582 31.937 32.500 0.032 0.000 0.720 183 K HN 0.703 nan 8.250 nan 0.000 0.450 184 D N 0.952 121.400 120.400 0.079 0.000 2.097 184 D HA -0.153 4.487 4.640 0.000 0.000 0.197 184 D C 1.845 178.195 176.300 0.083 0.000 0.984 184 D CA 1.264 55.304 54.000 0.066 0.000 0.826 184 D CB 0.013 40.838 40.800 0.042 0.000 0.973 184 D HN 0.483 nan 8.370 nan 0.000 0.460 185 E N -1.721 118.550 120.200 0.120 0.000 2.216 185 E HA -0.155 4.195 4.350 0.000 0.000 0.192 185 E C 1.748 178.507 176.600 0.264 0.000 0.988 185 E CA 0.154 56.651 56.400 0.162 0.000 0.834 185 E CB -0.126 29.683 29.700 0.181 0.000 0.772 185 E HN 0.354 nan 8.360 nan 0.000 0.479 186 Y N 1.443 121.830 120.300 0.145 0.000 2.242 186 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 186 Y C 1.729 177.736 175.900 0.178 0.000 1.137 186 Y CA 1.689 59.903 58.100 0.190 0.000 1.181 186 Y CB 0.157 38.652 38.460 0.059 0.000 0.989 186 Y HN 0.011 nan 8.280 nan 0.000 0.527 187 E N -0.082 120.179 120.200 0.102 0.000 2.268 187 E HA -0.095 4.255 4.350 0.000 0.000 0.195 187 E C 1.651 178.199 176.600 -0.088 0.000 0.995 187 E CA 0.629 57.026 56.400 -0.006 0.000 0.836 187 E CB -0.077 29.648 29.700 0.042 0.000 0.763 187 E HN 0.260 nan 8.360 nan 0.000 0.491 188 R N 0.152 120.572 120.500 -0.134 0.000 2.426 188 R HA 0.077 4.417 4.340 0.000 0.000 0.263 188 R C -0.443 175.470 176.300 -0.645 0.000 0.961 188 R CA 0.117 56.022 56.100 -0.325 0.000 1.086 188 R CB 0.126 30.225 30.300 -0.336 0.000 1.186 188 R HN 0.135 nan 8.270 nan 0.000 0.537 189 H N -2.212 116.796 119.070 -0.104 0.000 2.985 189 H HA 0.168 4.724 4.556 0.000 0.000 0.360 189 H C -0.244 174.941 175.328 -0.237 0.000 1.221 189 H CA -0.796 55.132 56.048 -0.199 0.000 1.121 189 H CB 1.833 31.417 29.762 -0.297 0.000 1.854 189 H HN -0.088 nan 8.280 nan 0.000 0.551 190 N N -0.002 118.601 118.700 -0.162 0.000 2.652 190 N HA -0.033 4.707 4.740 0.000 0.000 0.226 190 N C 0.075 175.437 175.510 -0.247 0.000 1.023 190 N CA 0.359 53.311 53.050 -0.164 0.000 1.126 190 N CB 0.429 38.846 38.487 -0.116 0.000 1.476 190 N HN 0.347 nan 8.380 nan 0.000 0.537 191 S N 0.208 115.724 115.700 -0.307 0.000 2.438 191 S HA 0.385 4.855 4.470 0.000 0.000 0.293 191 S C -1.423 172.935 174.600 -0.403 0.000 1.141 191 S CA -0.388 57.644 58.200 -0.280 0.000 1.080 191 S CB -0.322 62.777 63.200 -0.168 0.000 0.978 191 S HN 0.199 nan 8.310 nan 0.000 0.479 192 Y N 2.987 123.114 120.300 -0.289 0.000 2.356 192 Y HA 0.326 4.876 4.550 0.000 0.000 0.334 192 Y C 0.692 176.623 175.900 0.050 0.000 0.958 192 Y CA -0.664 57.381 58.100 -0.092 0.000 1.196 192 Y CB 1.555 39.963 38.460 -0.086 0.000 1.137 192 Y HN 0.418 nan 8.280 nan 0.000 0.485 193 T N 2.807 117.479 114.554 0.196 0.000 2.779 193 T HA 0.235 4.586 4.350 0.000 0.000 0.280 193 T C -0.820 173.865 174.700 -0.025 0.000 0.987 193 T CA -0.525 61.627 62.100 0.085 0.000 0.966 193 T CB 0.845 69.715 68.868 0.002 0.000 0.933 193 T HN 0.699 nan 8.240 nan 0.000 0.442 194 c N 4.074 122.563 118.600 -0.185 0.000 2.255 194 c HA 0.528 5.098 4.570 0.000 0.000 0.326 194 c C 0.222 174.104 174.090 -0.347 0.000 1.258 194 c CA -0.486 55.510 56.329 -0.556 0.000 1.676 194 c CB -0.895 41.285 42.510 -0.550 0.000 2.314 194 c HN 0.998 nan 8.230 nan 0.000 0.509 195 E N 3.873 123.852 120.200 -0.369 0.000 2.145 195 E HA 0.627 4.977 4.350 0.000 0.000 0.262 195 E C -0.680 175.798 176.600 -0.205 0.000 0.883 195 E CA -0.217 56.053 56.400 -0.216 0.000 0.748 195 E CB 1.371 30.982 29.700 -0.149 0.000 1.140 195 E HN 0.881 nan 8.360 nan 0.000 0.417 196 A N 3.506 126.231 122.820 -0.159 0.000 2.292 196 A HA 0.568 4.888 4.320 0.000 0.000 0.319 196 A C -0.472 177.062 177.584 -0.083 0.000 1.206 196 A CA -0.499 51.456 52.037 -0.138 0.000 0.835 196 A CB 1.381 20.289 19.000 -0.153 0.000 1.164 196 A HN 0.545 nan 8.150 nan 0.000 0.505 197 T N 2.150 116.667 114.554 -0.061 0.000 2.786 197 T HA 0.584 4.934 4.350 0.000 0.000 0.283 197 T C -0.926 173.784 174.700 0.016 0.000 0.992 197 T CA -0.024 62.062 62.100 -0.023 0.000 0.954 197 T CB 0.654 69.504 68.868 -0.029 0.000 0.934 197 T HN 0.782 nan 8.240 nan 0.000 0.440 198 H N 1.133 120.149 119.070 -0.090 0.000 2.930 198 H HA 0.401 4.957 4.556 0.000 0.000 0.371 198 H C 0.657 175.957 175.328 -0.046 0.000 1.169 198 H CA -0.968 55.026 56.048 -0.090 0.000 1.157 198 H CB 1.587 31.284 29.762 -0.109 0.000 1.789 198 H HN 0.541 nan 8.280 nan 0.000 0.547 199 K N 1.054 121.214 120.400 -0.401 0.000 2.525 199 K HA 0.033 4.353 4.320 0.000 0.000 0.192 199 K C 0.307 176.866 176.600 -0.068 0.000 1.029 199 K CA 1.245 57.412 56.287 -0.200 0.000 1.029 199 K CB 0.223 32.590 32.500 -0.221 0.000 0.814 199 K HN 0.419 nan 8.250 nan 0.000 0.503 200 T N -0.103 114.492 114.554 0.069 0.000 2.985 200 T HA 0.018 4.369 4.350 0.000 0.000 0.266 200 T C 0.231 174.987 174.700 0.092 0.000 1.076 200 T CA 0.555 62.745 62.100 0.149 0.000 1.135 200 T CB 0.065 69.106 68.868 0.288 0.000 0.890 200 T HN 0.178 nan 8.240 nan 0.000 0.480 201 S N 0.709 116.458 115.700 0.082 0.000 2.557 201 S HA 0.327 4.797 4.470 0.000 0.000 0.291 201 S C 1.232 175.846 174.600 0.023 0.000 1.116 201 S CA -0.794 57.433 58.200 0.046 0.000 0.992 201 S CB 1.908 65.134 63.200 0.044 0.000 1.028 201 S HN 0.441 nan 8.310 nan 0.000 0.484 202 T N -0.670 113.891 114.554 0.012 0.000 2.951 202 T HA -0.033 4.317 4.350 0.000 0.000 0.268 202 T C 0.995 175.695 174.700 -0.001 0.000 1.073 202 T CA 0.692 62.793 62.100 0.002 0.000 1.134 202 T CB -0.351 68.517 68.868 0.000 0.000 0.884 202 T HN 0.623 nan 8.240 nan 0.000 0.479 203 S N 2.953 118.654 115.700 0.002 0.000 2.525 203 S HA 0.556 5.026 4.470 0.000 0.000 0.278 203 S C -2.640 171.957 174.600 -0.004 0.000 1.234 203 S CA -1.606 56.592 58.200 -0.003 0.000 1.058 203 S CB 0.982 64.180 63.200 -0.002 0.000 0.983 203 S HN 0.234 nan 8.310 nan 0.000 0.495 204 P HA 0.364 nan 4.420 nan 0.000 0.277 204 P C -0.828 176.454 177.300 -0.029 0.000 1.240 204 P CA -0.649 62.438 63.100 -0.023 0.000 0.798 204 P CB 0.353 32.033 31.700 -0.033 0.000 0.979 205 I N 1.942 122.487 120.570 -0.040 0.000 2.436 205 I HA 0.044 4.215 4.170 0.000 0.000 0.289 205 I C 0.283 176.361 176.117 -0.064 0.000 1.083 205 I CA 0.038 61.309 61.300 -0.048 0.000 1.372 205 I CB 0.434 38.398 38.000 -0.059 0.000 1.408 205 I HN 0.032 nan 8.210 nan 0.000 0.516 206 V N 7.543 127.427 119.914 -0.049 0.000 2.370 206 V HA 0.466 4.587 4.120 0.000 0.000 0.283 206 V C 0.164 176.232 176.094 -0.042 0.000 1.023 206 V CA -0.723 61.546 62.300 -0.051 0.000 0.857 206 V CB 1.121 32.923 31.823 -0.035 0.000 0.985 206 V HN 0.506 nan 8.190 nan 0.000 0.443 207 K N 2.911 123.280 120.400 -0.052 0.000 2.578 207 K HA 0.673 4.993 4.320 0.000 0.000 0.250 207 K C -0.931 175.681 176.600 0.021 0.000 0.955 207 K CA -0.191 56.082 56.287 -0.024 0.000 0.825 207 K CB 2.151 34.623 32.500 -0.045 0.000 1.151 207 K HN 0.684 nan 8.250 nan 0.000 0.432 208 S N 2.945 118.689 115.700 0.073 0.000 2.556 208 S HA 0.802 5.272 4.470 0.000 0.000 0.271 208 S C -1.615 173.123 174.600 0.231 0.000 1.135 208 S CA -0.763 57.522 58.200 0.142 0.000 0.858 208 S CB 0.794 64.026 63.200 0.054 0.000 1.114 208 S HN 0.440 nan 8.310 nan 0.000 0.468 209 F N 1.903 121.910 119.950 0.095 0.000 2.599 209 F HA 0.760 5.287 4.527 0.000 0.000 0.311 209 F C -0.504 175.373 175.800 0.129 0.000 1.076 209 F CA -0.891 57.163 58.000 0.090 0.000 0.937 209 F CB 1.063 40.111 39.000 0.079 0.000 1.282 209 F HN 0.409 nan 8.300 nan 0.000 0.460 210 N N 1.692 120.418 118.700 0.043 0.000 2.518 210 N HA 0.576 5.316 4.740 0.000 0.000 0.284 210 N C -0.824 174.734 175.510 0.080 0.000 1.230 210 N CA -0.766 52.256 53.050 -0.046 0.000 0.941 210 N CB 1.567 40.054 38.487 0.001 0.000 1.219 210 N HN 0.700 nan 8.380 nan 0.000 0.560 211 R N 0.000 120.522 120.500 0.037 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.158 56.100 0.097 0.000 0.921 211 R CB 0.000 30.317 30.300 0.029 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535