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 3i75_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGGKVT ITcQSSQDIN KYIGWYQHKP GKGPRLLIHY DATA SEQUENCE TSILRPDIPS RFSGSGSGRD YSFSISNLEP EDTATYYcLQ YDDLLLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSETDQDSKD STYSMSSTLT LTKDEYERHN TYTcEATHKT DATA SEQUENCE STSPIVKSFN RA 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 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N 1.713 122.276 120.570 -0.010 0.000 2.325 2 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 2 I C 0.257 176.371 176.117 -0.005 0.000 1.019 2 I CA -0.553 60.743 61.300 -0.008 0.000 1.302 2 I CB 0.841 38.831 38.000 -0.018 0.000 1.401 2 I HN 0.054 nan 8.210 nan 0.000 0.485 3 Q N 5.811 125.615 119.800 0.008 0.000 2.259 3 Q HA 0.552 4.892 4.340 -0.000 0.000 0.246 3 Q C -0.712 175.300 176.000 0.020 0.000 0.920 3 Q CA -0.074 55.739 55.803 0.017 0.000 0.895 3 Q CB 1.451 30.204 28.738 0.025 0.000 1.220 3 Q HN 0.422 nan 8.270 nan 0.000 0.439 4 M N 1.329 120.945 119.600 0.028 0.000 2.259 4 M HA 0.370 4.850 4.480 -0.000 0.000 0.304 4 M C -1.028 175.308 176.300 0.060 0.000 1.019 4 M CA -0.394 54.926 55.300 0.033 0.000 0.922 4 M CB 1.789 34.394 32.600 0.009 0.000 1.600 4 M HN 0.460 nan 8.290 nan 0.000 0.433 5 T N 2.824 117.422 114.554 0.073 0.000 2.821 5 T HA 0.386 4.736 4.350 -0.000 0.000 0.307 5 T C -0.188 174.579 174.700 0.111 0.000 1.034 5 T CA -0.402 61.750 62.100 0.086 0.000 0.953 5 T CB 1.059 69.974 68.868 0.077 0.000 0.968 5 T HN 0.560 nan 8.240 nan 0.000 0.462 6 Q N 2.393 122.268 119.800 0.124 0.000 2.271 6 Q HA 0.605 4.945 4.340 -0.000 0.000 0.258 6 Q C -0.964 175.126 176.000 0.150 0.000 0.936 6 Q CA -0.399 55.502 55.803 0.164 0.000 0.909 6 Q CB 0.774 29.619 28.738 0.179 0.000 1.253 6 Q HN 0.597 nan 8.270 nan 0.000 0.440 7 S N 4.450 120.248 115.700 0.164 0.000 2.569 7 S HA 0.639 5.109 4.470 -0.000 0.000 0.280 7 S C -2.639 172.039 174.600 0.130 0.000 1.111 7 S CA -1.069 57.207 58.200 0.126 0.000 0.887 7 S CB 1.933 65.194 63.200 0.101 0.000 1.095 7 S HN 0.597 nan 8.310 nan 0.000 0.476 8 P HA 0.337 nan 4.420 nan 0.000 0.282 8 P C 0.562 177.914 177.300 0.088 0.000 1.287 8 P CA -0.481 62.669 63.100 0.083 0.000 0.792 8 P CB 0.777 32.516 31.700 0.064 0.000 1.163 9 S N -1.180 114.564 115.700 0.073 0.000 2.453 9 S HA 0.054 4.524 4.470 -0.000 0.000 0.231 9 S C 0.589 175.227 174.600 0.064 0.000 1.005 9 S CA 0.703 58.943 58.200 0.067 0.000 0.949 9 S CB -0.328 62.906 63.200 0.058 0.000 0.774 9 S HN 0.490 nan 8.310 nan 0.000 0.510 10 S N -0.354 115.385 115.700 0.066 0.000 2.541 10 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 10 S C -1.537 173.105 174.600 0.069 0.000 1.133 10 S CA -0.711 57.530 58.200 0.069 0.000 0.876 10 S CB 1.757 64.992 63.200 0.059 0.000 1.105 10 S HN 0.329 nan 8.310 nan 0.000 0.470 11 L N 1.631 122.901 121.223 0.078 0.000 2.445 11 L HA 0.686 5.026 4.340 -0.000 0.000 0.262 11 L C -0.699 176.216 176.870 0.076 0.000 0.974 11 L CA -0.443 54.437 54.840 0.066 0.000 0.822 11 L CB 2.341 44.435 42.059 0.058 0.000 1.339 11 L HN 0.611 nan 8.230 nan 0.000 0.409 12 S N 1.687 117.426 115.700 0.066 0.000 2.605 12 S HA 0.917 5.387 4.470 -0.000 0.000 0.308 12 S C -0.896 173.738 174.600 0.057 0.000 1.113 12 S CA -0.171 58.079 58.200 0.082 0.000 1.049 12 S CB 1.410 64.668 63.200 0.096 0.000 1.001 12 S HN 0.739 nan 8.310 nan 0.000 0.480 13 A N 3.307 126.155 122.820 0.047 0.000 2.569 13 A HA 0.875 5.195 4.320 -0.000 0.000 0.290 13 A C -0.461 177.129 177.584 0.008 0.000 1.136 13 A CA -0.772 51.275 52.037 0.017 0.000 0.710 13 A CB 1.340 20.333 19.000 -0.013 0.000 1.303 13 A HN 0.735 nan 8.150 nan 0.000 0.413 14 S N -0.143 115.551 115.700 -0.011 0.000 2.610 14 S HA 0.470 4.940 4.470 -0.000 0.000 0.273 14 S C 0.121 174.697 174.600 -0.039 0.000 1.274 14 S CA -0.527 57.658 58.200 -0.025 0.000 1.023 14 S CB 0.858 64.041 63.200 -0.028 0.000 0.962 14 S HN 0.778 nan 8.310 nan 0.000 0.523 15 L N 2.417 123.613 121.223 -0.045 0.000 2.615 15 L HA 0.306 4.645 4.340 -0.000 0.000 0.284 15 L C 1.344 178.184 176.870 -0.052 0.000 1.237 15 L CA 1.785 56.596 54.840 -0.049 0.000 0.905 15 L CB -0.408 41.620 42.059 -0.052 0.000 1.149 15 L HN 1.020 nan 8.230 nan 0.000 0.499 16 G N 2.260 111.025 108.800 -0.059 0.000 2.234 16 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 16 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 16 G C 0.589 175.445 174.900 -0.073 0.000 0.987 16 G CA 0.229 45.292 45.100 -0.063 0.000 0.625 16 G HN 1.185 nan 8.290 nan 0.000 0.532 17 G N -0.587 108.169 108.800 -0.073 0.000 2.535 17 G HA2 0.531 4.491 3.960 -0.000 0.000 0.282 17 G HA3 0.531 4.491 3.960 -0.000 0.000 0.282 17 G C -0.192 174.642 174.900 -0.111 0.000 1.350 17 G CA 0.281 45.334 45.100 -0.078 0.000 1.039 17 G HN 0.511 nan 8.290 nan 0.000 0.509 18 K N -1.075 119.257 120.400 -0.114 0.000 2.427 18 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 18 K C -1.009 175.504 176.600 -0.145 0.000 0.931 18 K CA -0.623 55.573 56.287 -0.152 0.000 0.793 18 K CB 2.158 34.571 32.500 -0.145 0.000 1.211 18 K HN 0.489 nan 8.250 nan 0.000 0.426 19 V N -0.704 119.094 119.914 -0.193 0.000 2.962 19 V HA 0.719 4.839 4.120 -0.000 0.000 0.313 19 V C -0.827 175.127 176.094 -0.233 0.000 1.099 19 V CA -0.545 61.652 62.300 -0.172 0.000 0.971 19 V CB 1.865 33.602 31.823 -0.143 0.000 1.028 19 V HN 0.738 nan 8.190 nan 0.000 0.430 20 T N 3.990 118.445 114.554 -0.166 0.000 2.881 20 T HA 0.726 5.076 4.350 -0.000 0.000 0.290 20 T C -0.619 174.037 174.700 -0.073 0.000 1.000 20 T CA -0.166 61.834 62.100 -0.167 0.000 0.978 20 T CB 1.360 70.153 68.868 -0.125 0.000 0.997 20 T HN 0.696 nan 8.240 nan 0.000 0.443 21 I N 2.826 123.368 120.570 -0.046 0.000 2.493 21 I HA 0.546 4.716 4.170 -0.000 0.000 0.298 21 I C 0.571 176.780 176.117 0.155 0.000 0.998 21 I CA -0.775 60.575 61.300 0.084 0.000 1.137 21 I CB 2.241 40.343 38.000 0.169 0.000 1.310 21 I HN 0.670 nan 8.210 nan 0.000 0.445 22 T N 1.085 115.783 114.554 0.240 0.000 2.932 22 T HA 0.655 5.005 4.350 -0.000 0.000 0.289 22 T C -0.807 174.132 174.700 0.398 0.000 1.039 22 T CA -0.681 61.601 62.100 0.303 0.000 1.024 22 T CB 1.679 70.654 68.868 0.179 0.000 1.090 22 T HN 0.573 nan 8.240 nan 0.000 0.496 23 c N 1.664 120.512 118.600 0.414 0.000 2.535 23 c HA 0.691 5.261 4.570 -0.000 0.000 0.319 23 c C -0.555 173.683 174.090 0.246 0.000 1.171 23 c CA -0.589 55.910 56.329 0.282 0.000 1.394 23 c CB 1.482 44.084 42.510 0.153 0.000 1.990 23 c HN 1.062 nan 8.230 nan 0.000 0.466 24 Q N 2.313 122.213 119.800 0.167 0.000 2.330 24 Q HA 0.604 4.944 4.340 -0.000 0.000 0.269 24 Q C -0.346 175.720 176.000 0.111 0.000 1.022 24 Q CA -0.068 55.823 55.803 0.148 0.000 0.796 24 Q CB 1.603 30.403 28.738 0.103 0.000 1.271 24 Q HN 0.886 nan 8.270 nan 0.000 0.450 25 S N 1.536 117.308 115.700 0.121 0.000 2.616 25 S HA 0.203 4.673 4.470 -0.000 0.000 0.277 25 S C 0.960 175.596 174.600 0.061 0.000 1.234 25 S CA -0.074 58.170 58.200 0.073 0.000 1.028 25 S CB 1.586 64.828 63.200 0.070 0.000 0.988 25 S HN 0.771 nan 8.310 nan 0.000 0.522 26 S N 0.404 116.128 115.700 0.041 0.000 2.453 26 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 26 S C 0.611 175.230 174.600 0.033 0.000 1.005 26 S CA 0.363 58.583 58.200 0.034 0.000 0.949 26 S CB -0.764 62.451 63.200 0.025 0.000 0.774 26 S HN 0.975 nan 8.310 nan 0.000 0.510 27 Q N -0.273 119.549 119.800 0.036 0.000 2.511 27 Q HA 0.397 4.737 4.340 -0.000 0.000 0.289 27 Q C -1.865 174.167 176.000 0.054 0.000 1.021 27 Q CA -1.031 54.794 55.803 0.037 0.000 0.785 27 Q CB 0.486 29.241 28.738 0.027 0.000 1.472 27 Q HN -0.011 nan 8.270 nan 0.000 0.411 28 D N 1.522 121.956 120.400 0.056 0.000 2.662 28 D HA -0.042 4.598 4.640 -0.000 0.000 0.233 28 D C 0.593 176.941 176.300 0.081 0.000 1.129 28 D CA 0.488 54.534 54.000 0.076 0.000 0.851 28 D CB 0.461 41.297 40.800 0.060 0.000 1.152 28 D HN 0.588 nan 8.370 nan 0.000 0.507 29 I N -0.357 120.278 120.570 0.108 0.000 3.976 29 I HA 0.196 4.366 4.170 -0.000 0.000 0.337 29 I C 0.208 176.386 176.117 0.103 0.000 1.359 29 I CA -0.527 60.809 61.300 0.060 0.000 1.098 29 I CB -0.124 37.839 38.000 -0.062 0.000 1.027 29 I HN 0.197 nan 8.210 nan 0.000 0.394 30 N N 3.203 121.978 118.700 0.125 0.000 2.735 30 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 30 N C 0.083 175.495 175.510 -0.163 0.000 1.083 30 N CA 1.257 54.359 53.050 0.087 0.000 0.703 30 N CB -0.951 37.676 38.487 0.234 0.000 1.005 30 N HN 0.682 nan 8.380 nan 0.000 0.550 31 K N -3.030 117.265 120.400 -0.174 0.000 3.472 31 K HA -0.261 4.059 4.320 -0.000 0.000 0.315 31 K C -0.651 175.472 176.600 -0.796 0.000 1.320 31 K CA 1.386 57.366 56.287 -0.512 0.000 0.962 31 K CB -1.584 30.368 32.500 -0.913 0.000 1.251 31 K HN 0.416 nan 8.250 nan 0.000 0.443 32 Y N 1.027 121.093 120.300 -0.389 0.000 2.623 32 Y HA 0.363 4.913 4.550 -0.000 0.000 0.341 32 Y C 0.546 175.890 175.900 -0.927 0.000 1.292 32 Y CA -0.232 57.414 58.100 -0.757 0.000 1.840 32 Y CB 0.210 38.171 38.460 -0.832 0.000 1.865 32 Y HN 0.156 nan 8.280 nan 0.000 0.440 33 I N 0.642 120.889 120.570 -0.538 0.000 2.608 33 I HA 0.812 4.982 4.170 -0.000 0.000 0.295 33 I C 0.001 176.116 176.117 -0.003 0.000 1.049 33 I CA -0.566 60.517 61.300 -0.361 0.000 1.063 33 I CB 1.829 39.415 38.000 -0.690 0.000 1.248 33 I HN 0.472 nan 8.210 nan 0.000 0.424 34 G N 4.576 113.409 108.800 0.055 0.000 2.630 34 G HA2 0.630 4.590 3.960 -0.000 0.000 0.296 34 G HA3 0.630 4.590 3.960 -0.000 0.000 0.296 34 G C -2.492 172.277 174.900 -0.219 0.000 1.285 34 G CA -0.500 44.668 45.100 0.114 0.000 0.958 34 G HN 0.587 nan 8.290 nan 0.000 0.479 35 W N -0.485 120.750 121.300 -0.109 0.000 2.957 35 W HA 0.618 5.278 4.660 0.000 0.000 0.336 35 W C -1.497 174.777 176.519 -0.409 0.000 1.087 35 W CA -0.645 56.617 57.345 -0.138 0.000 1.235 35 W CB 1.964 31.255 29.460 -0.282 0.000 1.399 35 W HN 0.407 nan 8.180 nan 0.000 0.480 36 Y N 1.341 121.800 120.300 0.265 0.000 2.485 36 Y HA 0.427 4.977 4.550 -0.000 0.000 0.345 36 Y C -0.000 175.994 175.900 0.157 0.000 0.998 36 Y CA -1.338 56.873 58.100 0.186 0.000 1.059 36 Y CB 2.219 40.789 38.460 0.184 0.000 1.234 36 Y HN 0.302 nan 8.280 nan 0.000 0.461 37 Q N 2.255 122.136 119.800 0.135 0.000 2.316 37 Q HA 0.297 4.637 4.340 -0.000 0.000 0.264 37 Q C -1.713 174.293 176.000 0.011 0.000 0.987 37 Q CA -0.783 54.973 55.803 -0.079 0.000 0.852 37 Q CB 0.938 29.606 28.738 -0.116 0.000 1.287 37 Q HN 0.725 nan 8.270 nan 0.000 0.448 38 H N 3.948 122.956 119.070 -0.104 0.000 2.725 38 H HA 0.373 4.928 4.556 -0.000 0.000 0.283 38 H C -1.042 174.238 175.328 -0.081 0.000 1.110 38 H CA -0.431 55.604 56.048 -0.022 0.000 1.289 38 H CB 0.556 30.390 29.762 0.120 0.000 1.400 38 H HN 0.542 nan 8.280 nan 0.000 0.493 39 K N 4.472 124.938 120.400 0.110 0.000 2.154 39 K HA 0.280 4.600 4.320 -0.000 0.000 0.264 39 K C -2.440 174.149 176.600 -0.019 0.000 1.008 39 K CA -1.716 54.582 56.287 0.018 0.000 0.937 39 K CB 0.622 33.139 32.500 0.028 0.000 1.002 39 K HN 0.374 nan 8.250 nan 0.000 0.469 40 P HA -0.040 nan 4.420 nan 0.000 0.268 40 P C 0.399 177.670 177.300 -0.048 0.000 1.204 40 P CA 0.717 63.776 63.100 -0.068 0.000 0.768 40 P CB 0.568 32.243 31.700 -0.043 0.000 0.842 41 G N 1.794 110.556 108.800 -0.063 0.000 2.196 41 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.268 41 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.268 41 G C 0.077 174.978 174.900 0.001 0.000 0.975 41 G CA 0.334 45.415 45.100 -0.031 0.000 0.648 41 G HN 0.545 nan 8.290 nan 0.000 0.538 42 K N -0.297 120.120 120.400 0.029 0.000 2.313 42 K HA 0.648 4.968 4.320 -0.000 0.000 0.235 42 K C 0.703 177.424 176.600 0.201 0.000 1.035 42 K CA -0.506 55.831 56.287 0.083 0.000 0.868 42 K CB 1.465 34.006 32.500 0.069 0.000 1.232 42 K HN 0.247 nan 8.250 nan 0.000 0.459 43 G N 1.154 110.031 108.800 0.127 0.000 2.537 43 G HA2 0.374 4.334 3.960 -0.000 0.000 0.273 43 G HA3 0.374 4.334 3.960 -0.000 0.000 0.273 43 G C -2.493 172.357 174.900 -0.084 0.000 1.189 43 G CA -1.172 43.967 45.100 0.064 0.000 0.881 43 G HN 0.225 nan 8.290 nan 0.000 0.535 44 P HA 0.250 nan 4.420 nan 0.000 0.269 44 P C -0.407 176.853 177.300 -0.068 0.000 1.215 44 P CA -0.026 62.845 63.100 -0.381 0.000 0.780 44 P CB 0.662 32.069 31.700 -0.487 0.000 0.898 45 R N 1.031 121.553 120.500 0.036 0.000 2.628 45 R HA 0.456 4.796 4.340 -0.000 0.000 0.288 45 R C -0.873 175.487 176.300 0.099 0.000 0.980 45 R CA -1.225 54.912 56.100 0.062 0.000 0.891 45 R CB 1.565 31.869 30.300 0.007 0.000 1.188 45 R HN 0.354 nan 8.270 nan 0.000 0.450 46 L N 3.975 125.229 121.223 0.053 0.000 2.410 46 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 46 L C -0.116 176.655 176.870 -0.166 0.000 1.144 46 L CA 0.622 55.342 54.840 -0.199 0.000 0.863 46 L CB 0.434 42.444 42.059 -0.081 0.000 1.140 46 L HN 0.753 nan 8.230 nan 0.000 0.463 47 L N 5.005 126.102 121.223 -0.209 0.000 2.435 47 L HA 0.383 4.723 4.340 -0.000 0.000 0.195 47 L C 0.221 177.109 176.870 0.029 0.000 1.072 47 L CA 0.138 54.931 54.840 -0.078 0.000 0.833 47 L CB 0.139 42.183 42.059 -0.025 0.000 1.081 47 L HN 0.491 nan 8.230 nan 0.000 0.485 48 I N -0.572 120.041 120.570 0.072 0.000 2.722 48 I HA 0.272 4.442 4.170 -0.000 0.000 0.295 48 I C -1.025 175.212 176.117 0.201 0.000 1.161 48 I CA -0.748 60.655 61.300 0.171 0.000 1.032 48 I CB 2.432 40.613 38.000 0.302 0.000 1.244 48 I HN 0.131 nan 8.210 nan 0.000 0.421 49 H N 3.541 122.709 119.070 0.164 0.000 2.864 49 H HA 0.319 4.875 4.556 -0.000 0.000 0.354 49 H C -0.573 174.946 175.328 0.319 0.000 1.208 49 H CA -1.119 55.076 56.048 0.245 0.000 1.191 49 H CB 0.951 30.835 29.762 0.203 0.000 1.889 49 H HN 0.659 nan 8.280 nan 0.000 0.574 50 Y N 1.290 121.724 120.300 0.225 0.000 2.981 50 Y HA -0.362 4.188 4.550 -0.000 0.000 0.204 50 Y C 0.851 176.735 175.900 -0.027 0.000 1.265 50 Y CA 1.780 59.896 58.100 0.027 0.000 0.941 50 Y CB -1.912 36.562 38.460 0.023 0.000 1.254 50 Y HN 1.137 nan 8.280 nan 0.000 0.469 51 T N -2.087 112.391 114.554 -0.128 0.000 12.209 51 T HA -0.365 3.985 4.350 -0.000 0.000 0.417 51 T C 0.901 175.669 174.700 0.113 0.000 1.458 51 T CA 2.895 64.994 62.100 -0.000 0.000 2.409 51 T CB -1.585 67.210 68.868 -0.121 0.000 2.842 51 T HN 1.310 nan 8.240 nan 0.000 0.841 52 S N -0.339 115.378 115.700 0.028 0.000 2.817 52 S HA 0.445 4.915 4.470 -0.000 0.000 0.262 52 S C -0.055 174.554 174.600 0.014 0.000 1.051 52 S CA -0.682 57.544 58.200 0.042 0.000 1.185 52 S CB 0.558 63.772 63.200 0.023 0.000 1.152 52 S HN 0.473 nan 8.310 nan 0.000 0.653 53 I N 3.070 123.600 120.570 -0.067 0.000 2.312 53 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 53 I C -0.129 175.945 176.117 -0.072 0.000 1.031 53 I CA -0.996 60.226 61.300 -0.130 0.000 1.293 53 I CB 0.769 38.535 38.000 -0.391 0.000 1.403 53 I HN 0.244 nan 8.210 nan 0.000 0.484 54 L N 7.338 128.580 121.223 0.032 0.000 2.375 54 L HA 0.384 4.724 4.340 -0.000 0.000 0.271 54 L C 0.795 177.730 176.870 0.108 0.000 1.107 54 L CA -0.210 54.678 54.840 0.081 0.000 0.806 54 L CB 0.369 42.476 42.059 0.080 0.000 1.146 54 L HN 0.446 nan 8.230 nan 0.000 0.447 55 R N 3.556 124.118 120.500 0.105 0.000 2.738 55 R HA 0.150 4.489 4.340 -0.000 0.000 0.268 55 R C -1.758 174.582 176.300 0.066 0.000 1.062 55 R CA -1.364 54.791 56.100 0.091 0.000 1.158 55 R CB -0.199 30.131 30.300 0.050 0.000 1.046 55 R HN 0.443 nan 8.270 nan 0.000 0.493 56 P HA 0.007 nan 4.420 nan 0.000 0.245 56 P C 0.010 177.333 177.300 0.038 0.000 1.206 56 P CA 0.672 63.800 63.100 0.047 0.000 0.781 56 P CB 0.209 31.935 31.700 0.043 0.000 0.994 57 D N -1.100 119.317 120.400 0.030 0.000 2.358 57 D HA 0.051 4.691 4.640 -0.000 0.000 0.224 57 D C 0.179 176.488 176.300 0.015 0.000 1.123 57 D CA -0.076 53.937 54.000 0.022 0.000 0.833 57 D CB 0.142 40.950 40.800 0.014 0.000 0.946 57 D HN 0.077 nan 8.370 nan 0.000 0.505 58 I N 1.705 122.285 120.570 0.018 0.000 2.404 58 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 58 I C -2.272 173.895 176.117 0.085 0.000 0.992 58 I CA -2.883 58.414 61.300 -0.005 0.000 1.149 58 I CB 1.338 39.300 38.000 -0.064 0.000 1.315 58 I HN -0.329 nan 8.210 nan 0.000 0.446 59 P HA 0.044 nan 4.420 nan 0.000 0.266 59 P C 0.619 178.076 177.300 0.262 0.000 1.193 59 P CA 0.173 63.413 63.100 0.234 0.000 0.770 59 P CB 0.413 32.311 31.700 0.330 0.000 0.836 60 S N 1.957 117.738 115.700 0.135 0.000 2.561 60 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 60 S C 1.434 176.050 174.600 0.026 0.000 0.977 60 S CA 0.171 58.419 58.200 0.080 0.000 0.926 60 S CB -0.401 62.822 63.200 0.039 0.000 0.769 60 S HN 0.398 nan 8.310 nan 0.000 0.533 61 R N 0.328 120.831 120.500 0.005 0.000 2.159 61 R HA 0.049 4.388 4.340 -0.000 0.000 0.237 61 R C -0.366 175.747 176.300 -0.312 0.000 1.131 61 R CA 0.736 56.735 56.100 -0.168 0.000 0.982 61 R CB -0.285 29.862 30.300 -0.255 0.000 0.868 61 R HN 0.402 nan 8.270 nan 0.000 0.453 62 F N 0.897 120.777 119.950 -0.116 0.000 2.420 62 F HA 0.124 4.651 4.527 -0.000 0.000 0.352 62 F C 0.784 176.481 175.800 -0.172 0.000 1.108 62 F CA -0.141 57.752 58.000 -0.179 0.000 1.162 62 F CB 1.262 40.275 39.000 0.022 0.000 1.118 62 F HN -0.057 nan 8.300 nan 0.000 0.510 63 S N 1.629 117.218 115.700 -0.184 0.000 2.705 63 S HA 0.975 5.445 4.470 -0.000 0.000 0.280 63 S C -0.704 173.802 174.600 -0.157 0.000 1.174 63 S CA -0.666 57.471 58.200 -0.104 0.000 0.823 63 S CB 1.814 64.943 63.200 -0.119 0.000 1.162 63 S HN 0.939 nan 8.310 nan 0.000 0.487 64 G N -0.575 108.195 108.800 -0.049 0.000 2.704 64 G HA2 0.708 4.668 3.960 -0.000 0.000 0.293 64 G HA3 0.708 4.668 3.960 -0.000 0.000 0.293 64 G C -1.338 173.586 174.900 0.040 0.000 1.421 64 G CA -0.343 44.753 45.100 -0.006 0.000 0.870 64 G HN 1.137 nan 8.290 nan 0.000 0.492 65 S N -1.303 114.450 115.700 0.088 0.000 2.588 65 S HA 0.943 5.413 4.470 -0.000 0.000 0.269 65 S C -0.114 174.543 174.600 0.094 0.000 1.157 65 S CA 0.832 59.066 58.200 0.057 0.000 0.824 65 S CB 1.482 64.676 63.200 -0.010 0.000 1.126 65 S HN 2.671 nan 8.310 nan 0.000 0.464 66 G N 1.030 109.816 108.800 -0.023 0.000 2.347 66 G HA2 0.449 4.409 3.960 -0.000 0.000 0.341 66 G HA3 0.449 4.409 3.960 -0.000 0.000 0.341 66 G C -0.711 173.975 174.900 -0.357 0.000 1.287 66 G CA 0.346 45.304 45.100 -0.236 0.000 0.984 66 G HN 2.072 nan 8.290 nan 0.000 0.526 67 S N -1.634 113.670 115.700 -0.660 0.000 2.615 67 S HA 0.934 5.404 4.470 -0.000 0.000 0.268 67 S C 1.048 175.389 174.600 -0.431 0.000 1.146 67 S CA 0.785 58.740 58.200 -0.408 0.000 0.818 67 S CB 1.137 64.232 63.200 -0.176 0.000 1.111 67 S HN 3.134 nan 8.310 nan 0.000 0.465 68 G N 2.191 110.924 108.800 -0.112 0.000 2.565 68 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.295 68 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.295 68 G C 0.429 175.371 174.900 0.070 0.000 1.165 68 G CA 0.425 45.508 45.100 -0.029 0.000 0.977 68 G HN 1.009 nan 8.290 nan 0.000 0.546 69 R N 1.329 121.840 120.500 0.019 0.000 2.334 69 R HA 0.227 4.567 4.340 -0.000 0.000 0.216 69 R C -0.449 175.901 176.300 0.083 0.000 0.905 69 R CA 0.464 56.634 56.100 0.116 0.000 1.064 69 R CB 0.371 30.712 30.300 0.067 0.000 1.046 69 R HN 0.439 nan 8.270 nan 0.000 0.508 70 D N -0.026 120.227 120.400 -0.245 0.000 2.593 70 D HA 0.263 4.903 4.640 -0.000 0.000 0.251 70 D C -0.969 175.021 176.300 -0.517 0.000 1.140 70 D CA -0.228 53.653 54.000 -0.198 0.000 0.855 70 D CB 1.636 42.358 40.800 -0.131 0.000 1.267 70 D HN -0.086 nan 8.370 nan 0.000 0.532 71 Y N 0.029 120.401 120.300 0.119 0.000 2.576 71 Y HA 0.449 4.998 4.550 -0.000 0.000 0.346 71 Y C 0.396 176.462 175.900 0.277 0.000 1.018 71 Y CA -0.764 57.455 58.100 0.197 0.000 1.050 71 Y CB 2.204 40.820 38.460 0.259 0.000 1.280 71 Y HN 0.247 nan 8.280 nan 0.000 0.474 72 S N 1.018 116.940 115.700 0.369 0.000 2.588 72 S HA 0.774 5.244 4.470 -0.000 0.000 0.275 72 S C -1.710 172.864 174.600 -0.044 0.000 1.130 72 S CA -0.823 57.495 58.200 0.197 0.000 0.855 72 S CB 2.404 65.635 63.200 0.051 0.000 1.116 72 S HN 0.557 nan 8.310 nan 0.000 0.472 73 F N 0.856 120.444 119.950 -0.603 0.000 2.540 73 F HA 0.800 5.327 4.527 -0.000 0.000 0.317 73 F C -0.901 174.588 175.800 -0.519 0.000 1.104 73 F CA -0.112 57.334 58.000 -0.925 0.000 0.913 73 F CB 2.046 39.807 39.000 -2.065 0.000 1.170 73 F HN 0.713 nan 8.300 nan 0.000 0.450 74 S N 5.808 120.831 115.700 -1.128 0.000 2.549 74 S HA 0.724 5.194 4.470 -0.000 0.000 0.280 74 S C -1.132 172.851 174.600 -1.027 0.000 1.109 74 S CA -0.639 57.051 58.200 -0.850 0.000 0.905 74 S CB 1.760 64.681 63.200 -0.464 0.000 1.081 74 S HN 0.541 nan 8.310 nan 0.000 0.477 75 I N 2.455 122.542 120.570 -0.805 0.000 2.466 75 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 75 I C 0.013 175.841 176.117 -0.482 0.000 1.026 75 I CA -0.532 60.310 61.300 -0.763 0.000 1.078 75 I CB 2.092 39.627 38.000 -0.775 0.000 1.249 75 I HN 0.648 nan 8.210 nan 0.000 0.429 76 S N 3.614 119.064 115.700 -0.416 0.000 2.593 76 S HA 0.488 4.958 4.470 -0.000 0.000 0.297 76 S C 0.224 174.682 174.600 -0.237 0.000 1.112 76 S CA -0.574 57.464 58.200 -0.271 0.000 1.043 76 S CB 1.540 64.613 63.200 -0.212 0.000 1.054 76 S HN 0.763 nan 8.310 nan 0.000 0.516 77 N N 0.274 118.873 118.700 -0.168 0.000 2.738 77 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 77 N C -0.654 174.776 175.510 -0.133 0.000 1.047 77 N CA 0.352 53.324 53.050 -0.129 0.000 0.707 77 N CB -1.776 36.646 38.487 -0.108 0.000 0.937 77 N HN 0.760 nan 8.380 nan 0.000 0.545 78 L N 0.238 121.377 121.223 -0.139 0.000 2.615 78 L HA -0.091 4.249 4.340 -0.000 0.000 0.284 78 L C 1.023 177.851 176.870 -0.070 0.000 1.237 78 L CA 1.149 55.917 54.840 -0.120 0.000 0.905 78 L CB 0.147 42.149 42.059 -0.096 0.000 1.149 78 L HN 0.350 nan 8.230 nan 0.000 0.499 79 E N 5.277 125.451 120.200 -0.044 0.000 2.221 79 E HA 0.247 4.597 4.350 -0.000 0.000 0.268 79 E C -1.603 175.005 176.600 0.014 0.000 0.933 79 E CA -1.696 54.698 56.400 -0.010 0.000 0.809 79 E CB 1.582 31.288 29.700 0.010 0.000 1.190 79 E HN 0.337 nan 8.360 nan 0.000 0.406 80 P HA -0.218 nan 4.420 nan 0.000 0.220 80 P C 0.843 178.163 177.300 0.033 0.000 1.148 80 P CA 1.220 64.323 63.100 0.006 0.000 0.803 80 P CB 0.164 31.852 31.700 -0.019 0.000 0.782 81 E N 0.058 120.289 120.200 0.051 0.000 2.472 81 E HA -0.158 4.192 4.350 -0.000 0.000 0.200 81 E C 0.442 177.130 176.600 0.147 0.000 1.046 81 E CA 0.828 57.275 56.400 0.078 0.000 0.871 81 E CB -0.805 28.939 29.700 0.074 0.000 0.806 81 E HN 0.230 nan 8.360 nan 0.000 0.533 82 D N 1.324 121.831 120.400 0.178 0.000 2.355 82 D HA -0.008 4.632 4.640 -0.000 0.000 0.218 82 D C 0.039 176.524 176.300 0.308 0.000 1.004 82 D CA 0.428 54.611 54.000 0.305 0.000 0.880 82 D CB -0.093 40.834 40.800 0.212 0.000 0.911 82 D HN 0.032 nan 8.370 nan 0.000 0.528 83 T N 1.406 116.065 114.554 0.174 0.000 2.829 83 T HA 0.412 4.762 4.350 -0.000 0.000 0.293 83 T C 0.206 174.975 174.700 0.115 0.000 0.970 83 T CA 0.245 62.428 62.100 0.139 0.000 1.168 83 T CB 0.490 69.390 68.868 0.053 0.000 0.911 83 T HN 0.206 nan 8.240 nan 0.000 0.535 84 A N 3.406 126.295 122.820 0.115 0.000 2.481 84 A HA 0.563 4.883 4.320 -0.000 0.000 0.295 84 A C -0.428 177.114 177.584 -0.071 0.000 0.986 84 A CA -1.021 50.988 52.037 -0.047 0.000 0.617 84 A CB 0.646 19.484 19.000 -0.270 0.000 1.364 84 A HN 0.556 nan 8.150 nan 0.000 0.452 85 T N 1.275 115.737 114.554 -0.154 0.000 2.799 85 T HA 0.617 4.967 4.350 -0.000 0.000 0.286 85 T C -1.172 173.309 174.700 -0.365 0.000 0.973 85 T CA 0.447 62.449 62.100 -0.165 0.000 1.035 85 T CB 0.143 68.942 68.868 -0.115 0.000 0.932 85 T HN 0.356 nan 8.240 nan 0.000 0.469 86 Y N 1.674 121.885 120.300 -0.148 0.000 2.377 86 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 86 Y C -0.580 175.191 175.900 -0.216 0.000 1.011 86 Y CA -0.984 57.085 58.100 -0.052 0.000 1.093 86 Y CB 1.324 39.805 38.460 0.035 0.000 1.201 86 Y HN 0.579 nan 8.280 nan 0.000 0.455 87 Y N 1.369 121.875 120.300 0.343 0.000 2.425 87 Y HA 0.482 5.032 4.550 -0.000 0.000 0.344 87 Y C 0.038 176.078 175.900 0.233 0.000 0.969 87 Y CA -1.556 56.721 58.100 0.295 0.000 1.052 87 Y CB 1.234 39.835 38.460 0.236 0.000 1.215 87 Y HN 0.759 nan 8.280 nan 0.000 0.451 88 c N 2.547 121.166 118.600 0.031 0.000 2.534 88 c HA 0.841 5.411 4.570 -0.000 0.000 0.385 88 c C -0.372 173.646 174.090 -0.121 0.000 1.264 88 c CA -0.922 55.070 56.329 -0.562 0.000 2.342 88 c CB 0.293 42.121 42.510 -1.137 0.000 2.564 88 c HN 0.843 nan 8.230 nan 0.000 0.603 89 L N 2.501 123.590 121.223 -0.224 0.000 2.438 89 L HA 0.571 4.911 4.340 -0.000 0.000 0.270 89 L C -0.602 176.163 176.870 -0.175 0.000 0.972 89 L CA -0.148 54.547 54.840 -0.242 0.000 0.831 89 L CB 1.907 43.799 42.059 -0.279 0.000 1.273 89 L HN 0.970 nan 8.230 nan 0.000 0.405 90 Q N 3.578 123.266 119.800 -0.188 0.000 2.241 90 Q HA 0.494 4.834 4.340 -0.000 0.000 0.254 90 Q C -1.133 174.854 176.000 -0.022 0.000 0.917 90 Q CA 0.004 55.717 55.803 -0.151 0.000 0.919 90 Q CB 1.262 29.901 28.738 -0.166 0.000 1.237 90 Q HN 0.658 nan 8.270 nan 0.000 0.434 91 Y N -1.111 119.139 120.300 -0.084 0.000 2.712 91 Y HA 0.457 5.007 4.550 -0.000 0.000 0.250 91 Y C -0.487 175.367 175.900 -0.076 0.000 1.101 91 Y CA -0.999 57.053 58.100 -0.080 0.000 1.118 91 Y CB 0.309 38.733 38.460 -0.061 0.000 1.203 91 Y HN 0.634 nan 8.280 nan 0.000 0.587 92 D N 1.664 122.000 120.400 -0.107 0.000 2.881 92 D HA 0.209 4.849 4.640 -0.000 0.000 0.240 92 D C -0.889 175.365 176.300 -0.077 0.000 1.249 92 D CA 0.664 54.592 54.000 -0.120 0.000 0.839 92 D CB -0.050 40.741 40.800 -0.015 0.000 1.042 92 D HN 0.686 nan 8.370 nan 0.000 0.475 93 D N -1.620 118.742 120.400 -0.064 0.000 2.742 93 D HA 0.005 4.645 4.640 -0.000 0.000 0.262 93 D C 0.173 176.449 176.300 -0.041 0.000 1.240 93 D CA -0.690 53.282 54.000 -0.047 0.000 0.752 93 D CB 0.318 41.096 40.800 -0.037 0.000 1.290 93 D HN -0.115 nan 8.370 nan 0.000 0.420 94 L N 1.098 122.299 121.223 -0.038 0.000 2.141 94 L HA 0.338 4.678 4.340 -0.000 0.000 0.209 94 L C -0.188 176.659 176.870 -0.038 0.000 1.094 94 L CA 1.597 56.415 54.840 -0.036 0.000 0.763 94 L CB -0.225 41.815 42.059 -0.031 0.000 0.908 94 L HN 0.416 nan 8.230 nan 0.000 0.437 95 L N 0.927 122.128 121.223 -0.037 0.000 2.272 95 L HA 0.301 4.641 4.340 -0.000 0.000 0.289 95 L C -0.630 176.207 176.870 -0.056 0.000 1.032 95 L CA -0.838 53.977 54.840 -0.042 0.000 0.810 95 L CB 1.152 43.192 42.059 -0.032 0.000 1.205 95 L HN -0.060 nan 8.230 nan 0.000 0.422 96 L N 2.909 124.083 121.223 -0.082 0.000 2.421 96 L HA 0.552 4.891 4.340 -0.000 0.000 0.263 96 L C 0.295 177.069 176.870 -0.160 0.000 1.122 96 L CA 0.320 55.080 54.840 -0.133 0.000 0.804 96 L CB 1.768 43.705 42.059 -0.204 0.000 1.150 96 L HN 0.520 nan 8.230 nan 0.000 0.457 97 T N 1.474 115.905 114.554 -0.205 0.000 2.928 97 T HA 0.516 4.866 4.350 -0.000 0.000 0.296 97 T C -0.605 173.953 174.700 -0.235 0.000 1.000 97 T CA -0.366 61.641 62.100 -0.155 0.000 0.989 97 T CB 0.614 69.440 68.868 -0.070 0.000 1.005 97 T HN 0.032 nan 8.240 nan 0.000 0.442 98 F N 1.515 121.426 119.950 -0.065 0.000 2.375 98 F HA 0.570 5.097 4.527 -0.000 0.000 0.333 98 F C 1.502 177.309 175.800 0.011 0.000 1.104 98 F CA -0.244 57.723 58.000 -0.054 0.000 1.149 98 F CB 0.816 39.748 39.000 -0.114 0.000 1.190 98 F HN 0.719 nan 8.300 nan 0.000 0.533 99 G N 0.557 109.507 108.800 0.249 0.000 2.634 99 G HA2 0.354 4.314 3.960 -0.000 0.000 0.255 99 G HA3 0.354 4.314 3.960 -0.000 0.000 0.255 99 G C 0.664 175.747 174.900 0.305 0.000 1.205 99 G CA -0.125 45.101 45.100 0.209 0.000 0.884 99 G HN 0.892 nan 8.290 nan 0.000 0.549 100 A N -0.795 122.158 122.820 0.222 0.000 2.168 100 A HA 0.515 4.835 4.320 -0.000 0.000 0.215 100 A C 1.485 179.201 177.584 0.221 0.000 1.152 100 A CA 1.500 53.668 52.037 0.219 0.000 0.716 100 A CB -0.850 18.232 19.000 0.136 0.000 0.794 100 A HN 2.568 nan 8.150 nan 0.000 0.465 101 G N -2.655 106.213 108.800 0.115 0.000 2.650 101 G HA2 0.178 4.138 3.960 -0.000 0.000 0.686 101 G HA3 0.178 4.138 3.960 -0.000 0.000 0.686 101 G C -0.569 174.274 174.900 -0.096 0.000 1.205 101 G CA -0.380 44.550 45.100 -0.284 0.000 0.781 101 G HN 0.661 nan 8.290 nan 0.000 0.648 102 T N 1.477 115.967 114.554 -0.106 0.000 2.881 102 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 102 T C 0.047 174.789 174.700 0.070 0.000 0.990 102 T CA -0.604 61.527 62.100 0.052 0.000 0.976 102 T CB 1.613 70.576 68.868 0.157 0.000 0.970 102 T HN 0.722 nan 8.240 nan 0.000 0.438 103 K N 3.658 124.099 120.400 0.069 0.000 2.248 103 K HA 0.522 4.842 4.320 -0.000 0.000 0.281 103 K C -0.810 175.874 176.600 0.140 0.000 1.054 103 K CA -0.778 55.561 56.287 0.087 0.000 0.903 103 K CB 0.542 33.079 32.500 0.061 0.000 1.077 103 K HN 0.364 nan 8.250 nan 0.000 0.474 104 L N 3.931 125.274 121.223 0.200 0.000 2.282 104 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 104 L C -1.044 175.924 176.870 0.164 0.000 1.033 104 L CA 0.302 55.262 54.840 0.199 0.000 0.807 104 L CB 1.305 43.541 42.059 0.294 0.000 1.209 104 L HN 0.724 nan 8.230 nan 0.000 0.423 105 E N 4.116 124.401 120.200 0.142 0.000 2.336 105 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 105 E C -1.354 175.323 176.600 0.129 0.000 0.906 105 E CA -0.839 55.651 56.400 0.150 0.000 0.781 105 E CB 2.199 32.027 29.700 0.214 0.000 1.261 105 E HN 0.538 nan 8.360 nan 0.000 0.436 106 L N 1.778 123.072 121.223 0.117 0.000 2.334 106 L HA 0.461 4.801 4.340 -0.000 0.000 0.275 106 L C -0.068 176.873 176.870 0.117 0.000 1.036 106 L CA -0.813 54.073 54.840 0.076 0.000 0.807 106 L CB 1.243 43.313 42.059 0.018 0.000 1.231 106 L HN 0.317 nan 8.230 nan 0.000 0.438 107 K N 1.964 122.403 120.400 0.064 0.000 2.154 107 K HA 0.587 4.907 4.320 -0.000 0.000 0.264 107 K C -0.618 175.851 176.600 -0.217 0.000 1.008 107 K CA -0.554 55.739 56.287 0.010 0.000 0.937 107 K CB 1.249 33.777 32.500 0.047 0.000 1.002 107 K HN 0.535 nan 8.250 nan 0.000 0.469 108 R N -0.667 119.515 120.500 -0.531 0.000 2.756 108 R HA 0.539 4.879 4.340 -0.000 0.000 0.273 108 R C -1.634 174.373 176.300 -0.488 0.000 1.030 108 R CA -0.992 54.827 56.100 -0.469 0.000 0.887 108 R CB 0.240 30.268 30.300 -0.454 0.000 1.274 108 R HN 0.533 nan 8.270 nan 0.000 0.461 109 A N 0.800 123.467 122.820 -0.255 0.000 2.462 109 A HA 0.271 4.591 4.320 -0.000 0.000 0.243 109 A C -0.671 176.902 177.584 -0.018 0.000 1.076 109 A CA -0.055 51.923 52.037 -0.099 0.000 0.773 109 A CB -0.333 18.644 19.000 -0.039 0.000 1.010 109 A HN 0.608 nan 8.150 nan 0.000 0.493 110 D N 0.718 121.208 120.400 0.150 0.000 2.583 110 D HA 0.370 5.010 4.640 -0.000 0.000 0.232 110 D C 0.190 176.630 176.300 0.233 0.000 1.128 110 D CA 1.837 56.005 54.000 0.281 0.000 0.859 110 D CB 0.483 41.395 40.800 0.187 0.000 1.169 110 D HN 0.779 nan 8.370 nan 0.000 0.481 111 A N 1.370 124.396 122.820 0.342 0.000 2.455 111 A HA 0.715 5.035 4.320 -0.000 0.000 0.300 111 A C -0.508 177.285 177.584 0.349 0.000 1.040 111 A CA -0.694 51.510 52.037 0.279 0.000 0.697 111 A CB 1.569 20.706 19.000 0.228 0.000 1.265 111 A HN 0.555 nan 8.150 nan 0.000 0.407 112 A N 3.463 126.425 122.820 0.238 0.000 2.354 112 A HA 0.744 5.064 4.320 -0.000 0.000 0.269 112 A C -2.329 175.341 177.584 0.145 0.000 1.109 112 A CA -1.455 50.702 52.037 0.199 0.000 0.800 112 A CB -0.315 18.763 19.000 0.130 0.000 1.045 112 A HN 0.592 nan 8.150 nan 0.000 0.489 113 P HA 0.133 nan 4.420 nan 0.000 0.268 113 P C -0.374 176.967 177.300 0.067 0.000 1.205 113 P CA 0.251 63.386 63.100 0.057 0.000 0.771 113 P CB 0.431 32.010 31.700 -0.201 0.000 0.858 114 T N 2.521 117.142 114.554 0.111 0.000 2.743 114 T HA 0.302 4.652 4.350 -0.000 0.000 0.293 114 T C 0.089 174.848 174.700 0.098 0.000 0.945 114 T CA -0.273 61.881 62.100 0.089 0.000 1.030 114 T CB 0.312 69.241 68.868 0.100 0.000 0.912 114 T HN 0.077 nan 8.240 nan 0.000 0.483 115 V N 3.899 123.848 119.914 0.058 0.000 2.398 115 V HA 0.545 4.665 4.120 -0.000 0.000 0.286 115 V C -0.005 176.108 176.094 0.032 0.000 1.026 115 V CA -0.720 61.606 62.300 0.043 0.000 0.868 115 V CB 1.630 33.439 31.823 -0.023 0.000 0.982 115 V HN 0.935 nan 8.190 nan 0.000 0.443 116 S N 5.334 121.070 115.700 0.060 0.000 2.521 116 S HA 0.719 5.189 4.470 -0.000 0.000 0.295 116 S C -0.593 173.857 174.600 -0.251 0.000 1.098 116 S CA -0.448 57.692 58.200 -0.100 0.000 0.999 116 S CB 2.078 65.295 63.200 0.028 0.000 1.034 116 S HN 0.687 nan 8.310 nan 0.000 0.483 117 I N 2.707 123.009 120.570 -0.448 0.000 2.530 117 I HA 0.655 4.825 4.170 -0.000 0.000 0.297 117 I C -1.897 173.809 176.117 -0.685 0.000 1.011 117 I CA -1.070 60.052 61.300 -0.296 0.000 1.107 117 I CB 0.879 38.913 38.000 0.057 0.000 1.285 117 I HN 0.553 nan 8.210 nan 0.000 0.436 118 F N 7.227 127.171 119.950 -0.010 0.000 2.518 118 F HA 0.562 5.089 4.527 -0.000 0.000 0.323 118 F C -2.286 173.377 175.800 -0.229 0.000 1.129 118 F CA -2.336 55.573 58.000 -0.152 0.000 0.920 118 F CB 1.140 40.050 39.000 -0.150 0.000 1.160 118 F HN 0.251 nan 8.300 nan 0.000 0.440 119 P HA 0.228 nan 4.420 nan 0.000 0.274 119 P C -2.597 174.556 177.300 -0.245 0.000 1.256 119 P CA -1.449 61.387 63.100 -0.441 0.000 0.795 119 P CB -0.181 31.089 31.700 -0.716 0.000 1.038 120 P HA 0.028 nan 4.420 nan 0.000 0.265 120 P C 0.037 177.211 177.300 -0.210 0.000 1.193 120 P CA 0.212 63.115 63.100 -0.328 0.000 0.765 120 P CB -0.014 31.350 31.700 -0.559 0.000 0.823 121 S N 1.099 116.712 115.700 -0.146 0.000 2.600 121 S HA 0.129 4.599 4.470 -0.000 0.000 0.265 121 S C 1.264 175.815 174.600 -0.081 0.000 1.325 121 S CA -0.313 57.831 58.200 -0.095 0.000 1.002 121 S CB 0.320 63.474 63.200 -0.076 0.000 0.921 121 S HN 0.342 nan 8.310 nan 0.000 0.554 122 S N 1.112 116.782 115.700 -0.050 0.000 2.406 122 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 122 S C 1.851 176.431 174.600 -0.034 0.000 1.020 122 S CA 1.118 59.298 58.200 -0.032 0.000 0.965 122 S CB -0.484 62.706 63.200 -0.017 0.000 0.798 122 S HN 0.845 nan 8.310 nan 0.000 0.488 123 E N 1.642 121.819 120.200 -0.038 0.000 2.058 123 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 123 E C 2.174 178.748 176.600 -0.043 0.000 0.997 123 E CA 1.032 57.411 56.400 -0.035 0.000 0.801 123 E CB -0.346 29.334 29.700 -0.034 0.000 0.746 123 E HN 0.562 nan 8.360 nan 0.000 0.450 124 Q N 1.056 120.819 119.800 -0.061 0.000 2.050 124 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 124 Q C 2.461 178.422 176.000 -0.066 0.000 0.980 124 Q CA 0.974 56.735 55.803 -0.071 0.000 0.840 124 Q CB -0.064 28.615 28.738 -0.099 0.000 0.898 124 Q HN 0.279 nan 8.270 nan 0.000 0.424 125 L N -0.065 121.114 121.223 -0.073 0.000 2.043 125 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 125 L C 2.669 179.527 176.870 -0.020 0.000 1.075 125 L CA 1.723 56.534 54.840 -0.049 0.000 0.752 125 L CB -0.633 41.407 42.059 -0.031 0.000 0.891 125 L HN 0.334 nan 8.230 nan 0.000 0.432 126 T N -1.304 113.238 114.554 -0.019 0.000 2.951 126 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 126 T C 1.891 176.584 174.700 -0.011 0.000 1.073 126 T CA 1.256 63.350 62.100 -0.010 0.000 1.134 126 T CB -0.110 68.753 68.868 -0.009 0.000 0.884 126 T HN 0.535 nan 8.240 nan 0.000 0.479 127 S N -0.523 115.167 115.700 -0.018 0.000 2.607 127 S HA 0.341 4.811 4.470 -0.000 0.000 0.224 127 S C 1.725 176.316 174.600 -0.015 0.000 0.969 127 S CA 0.798 58.988 58.200 -0.017 0.000 0.927 127 S CB -0.260 62.927 63.200 -0.023 0.000 0.772 127 S HN 0.843 nan 8.310 nan 0.000 0.533 128 G N -0.440 108.352 108.800 -0.013 0.000 2.195 128 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.224 128 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.224 128 G C 0.310 175.203 174.900 -0.012 0.000 0.990 128 G CA -0.273 44.823 45.100 -0.007 0.000 0.639 128 G HN 1.110 nan 8.290 nan 0.000 0.514 129 G N -0.808 107.972 108.800 -0.033 0.000 2.597 129 G HA2 0.907 4.867 3.960 -0.000 0.000 0.317 129 G HA3 0.907 4.867 3.960 -0.000 0.000 0.317 129 G C -0.448 174.396 174.900 -0.094 0.000 1.230 129 G CA -0.099 44.970 45.100 -0.051 0.000 0.996 129 G HN 1.700 nan 8.290 nan 0.000 0.490 130 A N 0.168 122.910 122.820 -0.130 0.000 2.509 130 A HA 0.682 5.002 4.320 -0.000 0.000 0.282 130 A C -0.475 176.952 177.584 -0.261 0.000 1.054 130 A CA -0.417 51.464 52.037 -0.261 0.000 0.820 130 A CB 1.068 19.864 19.000 -0.341 0.000 1.333 130 A HN 0.788 nan 8.150 nan 0.000 0.409 131 S N 0.708 116.252 115.700 -0.260 0.000 2.472 131 S HA 0.691 5.161 4.470 -0.000 0.000 0.303 131 S C -0.229 174.217 174.600 -0.255 0.000 1.099 131 S CA -0.559 57.501 58.200 -0.233 0.000 1.077 131 S CB 1.702 64.805 63.200 -0.162 0.000 1.031 131 S HN 0.708 nan 8.310 nan 0.000 0.487 132 V N 3.248 122.992 119.914 -0.282 0.000 2.459 132 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 132 V C -0.423 175.623 176.094 -0.080 0.000 1.029 132 V CA -0.600 61.598 62.300 -0.171 0.000 0.874 132 V CB 1.655 33.364 31.823 -0.190 0.000 0.985 132 V HN 0.668 nan 8.190 nan 0.000 0.438 133 V N 3.607 123.613 119.914 0.152 0.000 2.604 133 V HA 0.477 4.597 4.120 -0.000 0.000 0.305 133 V C -0.447 175.823 176.094 0.294 0.000 1.043 133 V CA -0.504 61.896 62.300 0.167 0.000 0.888 133 V CB 1.916 33.696 31.823 -0.071 0.000 0.995 133 V HN 1.012 nan 8.190 nan 0.000 0.429 134 c N 6.247 125.007 118.600 0.266 0.000 2.369 134 c HA 0.750 5.320 4.570 -0.000 0.000 0.322 134 c C -0.871 173.253 174.090 0.056 0.000 1.258 134 c CA -0.647 55.747 56.329 0.109 0.000 1.487 134 c CB -0.053 42.458 42.510 0.001 0.000 2.165 134 c HN 0.652 nan 8.230 nan 0.000 0.483 135 F N 5.787 125.897 119.950 0.267 0.000 2.420 135 F HA 0.653 5.180 4.527 -0.000 0.000 0.342 135 F C 0.028 175.911 175.800 0.138 0.000 1.113 135 F CA -1.071 57.053 58.000 0.207 0.000 1.059 135 F CB 1.276 40.424 39.000 0.246 0.000 1.128 135 F HN 0.321 nan 8.300 nan 0.000 0.475 136 L N 4.697 126.116 121.223 0.328 0.000 2.384 136 L HA 0.413 4.753 4.340 -0.000 0.000 0.261 136 L C -0.598 176.493 176.870 0.369 0.000 1.024 136 L CA -0.257 54.704 54.840 0.201 0.000 0.899 136 L CB 0.362 42.427 42.059 0.009 0.000 1.243 136 L HN 0.405 nan 8.230 nan 0.000 0.449 137 N N 1.729 120.609 118.700 0.299 0.000 2.405 137 N HA 0.359 5.098 4.740 -0.000 0.000 0.299 137 N C -0.250 175.396 175.510 0.228 0.000 1.075 137 N CA -0.785 52.407 53.050 0.237 0.000 0.884 137 N CB 1.315 39.882 38.487 0.132 0.000 1.194 137 N HN 0.362 nan 8.380 nan 0.000 0.491 138 N N -0.116 118.650 118.700 0.109 0.000 2.708 138 N HA -0.210 4.530 4.740 -0.000 0.000 0.255 138 N C -1.247 174.349 175.510 0.143 0.000 1.046 138 N CA 0.632 53.708 53.050 0.043 0.000 0.715 138 N CB -1.566 36.947 38.487 0.042 0.000 0.895 138 N HN 0.478 nan 8.380 nan 0.000 0.545 139 F N -1.915 118.094 119.950 0.098 0.000 2.497 139 F HA 0.846 5.373 4.527 -0.000 0.000 0.331 139 F C -0.148 175.840 175.800 0.313 0.000 1.060 139 F CA -1.409 56.659 58.000 0.114 0.000 0.989 139 F CB 1.171 40.085 39.000 -0.145 0.000 1.245 139 F HN 0.026 nan 8.300 nan 0.000 0.486 140 Y N 1.977 122.562 120.300 0.474 0.000 2.480 140 Y HA 0.501 5.051 4.550 -0.000 0.000 0.329 140 Y C -2.961 173.215 175.900 0.461 0.000 1.127 140 Y CA -2.387 55.971 58.100 0.430 0.000 1.037 140 Y CB 2.388 41.000 38.460 0.254 0.000 1.320 140 Y HN 0.520 nan 8.280 nan 0.000 0.446 141 P HA 0.158 nan 4.420 nan 0.000 0.289 141 P C -0.266 176.956 177.300 -0.130 0.000 1.299 141 P CA -0.186 62.454 63.100 -0.766 0.000 0.766 141 P CB 1.122 32.465 31.700 -0.594 0.000 1.226 142 K N -0.520 119.575 120.400 -0.507 0.000 2.211 142 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 142 K C -0.450 176.137 176.600 -0.022 0.000 1.050 142 K CA 1.009 56.966 56.287 -0.550 0.000 0.945 142 K CB -0.727 31.019 32.500 -1.257 0.000 0.732 142 K HN 0.266 nan 8.250 nan 0.000 0.451 143 D N 1.345 121.731 120.400 -0.024 0.000 2.348 143 D HA 0.332 4.972 4.640 -0.000 0.000 0.253 143 D C -0.670 175.692 176.300 0.103 0.000 1.161 143 D CA 0.192 54.197 54.000 0.009 0.000 0.876 143 D CB 1.180 41.958 40.800 -0.037 0.000 1.160 143 D HN 0.261 nan 8.370 nan 0.000 0.459 144 I N 1.718 122.306 120.570 0.030 0.000 2.842 144 I HA 0.339 4.509 4.170 -0.000 0.000 0.297 144 I C -1.891 174.188 176.117 -0.062 0.000 1.380 144 I CA -0.750 60.518 61.300 -0.053 0.000 1.018 144 I CB 2.018 39.819 38.000 -0.332 0.000 1.311 144 I HN 0.229 nan 8.210 nan 0.000 0.439 145 N N 4.539 123.195 118.700 -0.074 0.000 2.296 145 N HA 0.695 5.435 4.740 -0.000 0.000 0.294 145 N C -1.943 173.513 175.510 -0.091 0.000 1.033 145 N CA -0.333 52.682 53.050 -0.059 0.000 0.839 145 N CB 2.336 40.800 38.487 -0.038 0.000 1.395 145 N HN 0.294 nan 8.380 nan 0.000 0.479 146 V N 3.037 122.901 119.914 -0.084 0.000 2.495 146 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 146 V C -0.353 175.670 176.094 -0.118 0.000 1.031 146 V CA -0.644 61.571 62.300 -0.141 0.000 0.871 146 V CB 1.641 33.377 31.823 -0.146 0.000 0.988 146 V HN 0.606 nan 8.190 nan 0.000 0.432 147 K N 2.958 123.250 120.400 -0.180 0.000 2.375 147 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 147 K C -1.739 174.739 176.600 -0.204 0.000 0.942 147 K CA -0.555 55.674 56.287 -0.098 0.000 0.806 147 K CB 2.587 35.058 32.500 -0.047 0.000 1.227 147 K HN 0.561 nan 8.250 nan 0.000 0.430 148 W N 1.996 123.294 121.300 -0.003 0.000 2.478 148 W HA 0.379 5.039 4.660 -0.000 0.000 0.318 148 W C -0.216 176.288 176.519 -0.025 0.000 1.062 148 W CA -0.432 56.915 57.345 0.003 0.000 1.210 148 W CB 1.375 30.852 29.460 0.027 0.000 1.325 148 W HN 0.196 nan 8.180 nan 0.000 0.496 149 K N 3.925 124.432 120.400 0.179 0.000 2.270 149 K HA 0.609 4.929 4.320 -0.000 0.000 0.255 149 K C -0.896 175.694 176.600 -0.017 0.000 0.936 149 K CA -0.709 55.610 56.287 0.053 0.000 0.809 149 K CB 1.967 34.453 32.500 -0.022 0.000 1.131 149 K HN 0.341 nan 8.250 nan 0.000 0.427 150 I N 2.933 123.419 120.570 -0.140 0.000 2.382 150 I HA 0.114 4.284 4.170 -0.000 0.000 0.286 150 I C -0.573 175.327 176.117 -0.363 0.000 1.002 150 I CA -0.490 60.583 61.300 -0.379 0.000 1.135 150 I CB 1.575 39.336 38.000 -0.398 0.000 1.288 150 I HN 0.670 nan 8.210 nan 0.000 0.448 151 D N 5.629 125.809 120.400 -0.367 0.000 2.701 151 D HA -0.214 4.426 4.640 -0.000 0.000 0.235 151 D C 1.194 177.406 176.300 -0.147 0.000 1.155 151 D CA 1.682 55.553 54.000 -0.215 0.000 0.649 151 D CB -0.796 39.929 40.800 -0.124 0.000 1.050 151 D HN 1.138 nan 8.370 nan 0.000 0.425 152 G N -1.628 107.088 108.800 -0.139 0.000 2.284 152 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.247 152 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.247 152 G C 0.474 175.328 174.900 -0.078 0.000 1.012 152 G CA 0.473 45.517 45.100 -0.093 0.000 0.618 152 G HN 0.579 nan 8.290 nan 0.000 0.521 153 S N 0.786 116.428 115.700 -0.096 0.000 2.525 153 S HA 0.490 4.960 4.470 -0.000 0.000 0.278 153 S C 0.089 174.659 174.600 -0.050 0.000 1.234 153 S CA -0.390 57.766 58.200 -0.073 0.000 1.058 153 S CB 1.924 65.068 63.200 -0.093 0.000 0.983 153 S HN 0.497 nan 8.310 nan 0.000 0.495 154 E N 1.959 122.146 120.200 -0.022 0.000 2.324 154 E HA 0.126 4.476 4.350 -0.000 0.000 0.271 154 E C -0.128 176.484 176.600 0.020 0.000 1.028 154 E CA -0.195 56.212 56.400 0.011 0.000 0.890 154 E CB 0.504 30.210 29.700 0.010 0.000 1.004 154 E HN 0.390 nan 8.360 nan 0.000 0.431 155 R N 3.929 124.467 120.500 0.063 0.000 2.337 155 R HA 0.129 4.468 4.340 -0.000 0.000 0.319 155 R C 0.423 176.775 176.300 0.086 0.000 0.954 155 R CA -0.124 56.009 56.100 0.054 0.000 0.840 155 R CB 0.790 31.113 30.300 0.038 0.000 1.164 155 R HN 0.665 nan 8.270 nan 0.000 0.472 156 Q N 1.703 121.537 119.800 0.057 0.000 2.349 156 Q HA 0.015 4.355 4.340 -0.000 0.000 0.209 156 Q C -0.192 175.835 176.000 0.046 0.000 0.920 156 Q CA 0.495 56.336 55.803 0.064 0.000 0.901 156 Q CB 0.312 29.078 28.738 0.047 0.000 1.021 156 Q HN 0.698 nan 8.270 nan 0.000 0.519 157 N N -0.893 117.822 118.700 0.025 0.000 2.508 157 N HA 0.263 5.003 4.740 -0.000 0.000 0.264 157 N C 0.569 176.075 175.510 -0.006 0.000 1.216 157 N CA 0.423 53.480 53.050 0.011 0.000 0.943 157 N CB 0.709 39.200 38.487 0.007 0.000 1.113 157 N HN 0.122 nan 8.380 nan 0.000 0.447 158 G N -0.628 108.165 108.800 -0.012 0.000 2.160 158 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 158 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 158 G C -0.356 174.507 174.900 -0.062 0.000 1.008 158 G CA 0.230 45.307 45.100 -0.037 0.000 0.724 158 G HN 0.548 nan 8.290 nan 0.000 0.514 159 V N 1.254 121.157 119.914 -0.019 0.000 2.394 159 V HA 0.632 4.752 4.120 -0.000 0.000 0.282 159 V C 0.579 176.702 176.094 0.049 0.000 1.031 159 V CA -0.587 61.719 62.300 0.010 0.000 0.881 159 V CB 1.695 33.588 31.823 0.116 0.000 0.982 159 V HN 0.292 nan 8.190 nan 0.000 0.451 160 L N 5.376 126.633 121.223 0.056 0.000 2.325 160 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 160 L C -0.297 176.641 176.870 0.113 0.000 1.004 160 L CA -0.316 54.565 54.840 0.068 0.000 0.823 160 L CB 1.590 43.675 42.059 0.043 0.000 1.236 160 L HN 0.648 nan 8.230 nan 0.000 0.415 161 N N 1.488 120.255 118.700 0.110 0.000 2.362 161 N HA 0.510 5.250 4.740 -0.000 0.000 0.298 161 N C -1.050 174.527 175.510 0.111 0.000 1.048 161 N CA -0.344 52.782 53.050 0.128 0.000 0.858 161 N CB 2.145 40.703 38.487 0.118 0.000 1.218 161 N HN 0.367 nan 8.380 nan 0.000 0.488 162 S N 1.242 117.020 115.700 0.130 0.000 2.571 162 S HA 0.241 4.711 4.470 -0.000 0.000 0.284 162 S C -1.622 173.058 174.600 0.133 0.000 1.128 162 S CA -0.901 57.368 58.200 0.114 0.000 0.970 162 S CB 0.618 63.881 63.200 0.106 0.000 1.039 162 S HN 0.474 nan 8.310 nan 0.000 0.485 163 E N 2.574 122.844 120.200 0.117 0.000 2.179 163 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 163 E C 0.031 176.692 176.600 0.103 0.000 0.945 163 E CA -0.772 55.707 56.400 0.132 0.000 0.792 163 E CB 0.928 30.705 29.700 0.129 0.000 1.125 163 E HN 0.624 nan 8.360 nan 0.000 0.397 164 T N 0.172 114.784 114.554 0.096 0.000 2.868 164 T HA 0.159 4.509 4.350 -0.000 0.000 0.292 164 T C 0.285 175.041 174.700 0.094 0.000 1.028 164 T CA -0.718 61.417 62.100 0.058 0.000 1.059 164 T CB 0.686 69.558 68.868 0.007 0.000 0.991 164 T HN 0.291 nan 8.240 nan 0.000 0.531 165 D N 0.867 121.295 120.400 0.047 0.000 2.360 165 D HA 0.053 4.693 4.640 -0.000 0.000 0.242 165 D C 0.455 176.716 176.300 -0.066 0.000 1.184 165 D CA -0.174 53.855 54.000 0.049 0.000 0.930 165 D CB 0.572 41.378 40.800 0.010 0.000 1.161 165 D HN 0.651 nan 8.370 nan 0.000 0.447 166 Q N 0.864 120.571 119.800 -0.155 0.000 2.349 166 Q HA -0.063 4.277 4.340 -0.000 0.000 0.287 166 Q C -0.200 175.620 176.000 -0.301 0.000 1.044 166 Q CA 0.174 55.655 55.803 -0.536 0.000 0.918 166 Q CB 0.664 29.095 28.738 -0.511 0.000 1.242 166 Q HN 0.355 nan 8.270 nan 0.000 0.405 167 D N 1.352 121.557 120.400 -0.326 0.000 2.390 167 D HA -0.027 4.613 4.640 -0.000 0.000 0.249 167 D C 0.361 176.584 176.300 -0.129 0.000 1.144 167 D CA 0.160 54.051 54.000 -0.181 0.000 0.880 167 D CB 0.960 41.661 40.800 -0.164 0.000 1.182 167 D HN 0.666 nan 8.370 nan 0.000 0.451 168 S N 2.972 118.626 115.700 -0.077 0.000 2.631 168 S HA 0.043 4.513 4.470 -0.000 0.000 0.217 168 S C 1.101 175.680 174.600 -0.034 0.000 0.958 168 S CA 0.118 58.292 58.200 -0.043 0.000 0.920 168 S CB 0.328 63.519 63.200 -0.015 0.000 0.776 168 S HN 0.449 nan 8.310 nan 0.000 0.517 169 K N 1.074 121.446 120.400 -0.047 0.000 2.273 169 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 169 K C 0.857 177.428 176.600 -0.047 0.000 1.072 169 K CA 1.122 57.386 56.287 -0.037 0.000 0.953 169 K CB 0.046 32.526 32.500 -0.032 0.000 1.043 169 K HN 0.503 nan 8.250 nan 0.000 0.477 170 D N -0.920 119.442 120.400 -0.064 0.000 2.433 170 D HA 0.065 4.705 4.640 -0.000 0.000 0.211 170 D C -0.147 176.098 176.300 -0.092 0.000 1.114 170 D CA 0.022 53.982 54.000 -0.066 0.000 0.837 170 D CB 0.626 41.397 40.800 -0.049 0.000 0.984 170 D HN -0.089 nan 8.370 nan 0.000 0.505 171 S N -0.776 114.853 115.700 -0.119 0.000 3.476 171 S HA -0.184 4.286 4.470 -0.000 0.000 0.309 171 S C 0.582 175.082 174.600 -0.166 0.000 1.222 171 S CA 1.074 59.185 58.200 -0.150 0.000 0.922 171 S CB -2.703 60.425 63.200 -0.120 0.000 1.023 171 S HN 0.843 nan 8.310 nan 0.000 0.591 172 T N -1.192 113.251 114.554 -0.186 0.000 2.912 172 T HA 0.724 5.074 4.350 -0.000 0.000 0.280 172 T C -0.222 174.175 174.700 -0.505 0.000 0.989 172 T CA -0.606 61.394 62.100 -0.167 0.000 0.995 172 T CB 0.902 69.724 68.868 -0.076 0.000 1.077 172 T HN 0.179 nan 8.240 nan 0.000 0.531 173 Y N -0.511 119.550 120.300 -0.398 0.000 2.528 173 Y HA 0.649 5.199 4.550 -0.000 0.000 0.335 173 Y C 0.637 176.025 175.900 -0.854 0.000 1.093 173 Y CA -0.794 56.944 58.100 -0.603 0.000 1.134 173 Y CB 2.391 40.390 38.460 -0.769 0.000 1.253 173 Y HN 0.758 nan 8.280 nan 0.000 0.478 174 S N 2.002 117.546 115.700 -0.260 0.000 2.599 174 S HA 0.736 5.206 4.470 -0.000 0.000 0.287 174 S C -1.377 173.357 174.600 0.223 0.000 1.105 174 S CA -0.883 57.326 58.200 0.015 0.000 0.899 174 S CB 2.052 65.264 63.200 0.020 0.000 1.100 174 S HN 0.636 nan 8.310 nan 0.000 0.482 175 M N 1.811 121.637 119.600 0.376 0.000 2.433 175 M HA 0.601 5.081 4.480 -0.000 0.000 0.290 175 M C -1.313 175.179 176.300 0.320 0.000 1.173 175 M CA -0.120 55.373 55.300 0.322 0.000 0.905 175 M CB 2.130 34.934 32.600 0.341 0.000 1.692 175 M HN 0.576 nan 8.290 nan 0.000 0.462 176 S N 1.953 117.831 115.700 0.298 0.000 2.503 176 S HA 0.818 5.288 4.470 -0.000 0.000 0.301 176 S C -1.478 173.278 174.600 0.259 0.000 1.087 176 S CA -0.475 57.947 58.200 0.369 0.000 1.042 176 S CB 1.622 65.056 63.200 0.389 0.000 1.043 176 S HN 0.739 nan 8.310 nan 0.000 0.489 177 S N 2.612 118.472 115.700 0.266 0.000 2.614 177 S HA 0.664 5.134 4.470 -0.000 0.000 0.288 177 S C -1.284 173.556 174.600 0.400 0.000 1.137 177 S CA -0.406 57.989 58.200 0.325 0.000 0.992 177 S CB 1.413 64.819 63.200 0.343 0.000 1.026 177 S HN 0.705 nan 8.310 nan 0.000 0.486 178 T N 4.820 119.520 114.554 0.242 0.000 2.809 178 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 178 T C -0.979 173.612 174.700 -0.183 0.000 0.992 178 T CA -0.369 61.758 62.100 0.044 0.000 0.957 178 T CB 1.002 69.877 68.868 0.011 0.000 0.942 178 T HN 0.547 nan 8.240 nan 0.000 0.439 179 L N 4.235 125.107 121.223 -0.586 0.000 2.257 179 L HA 0.574 4.914 4.340 -0.000 0.000 0.290 179 L C -0.182 176.442 176.870 -0.410 0.000 1.044 179 L CA 0.259 54.655 54.840 -0.740 0.000 0.810 179 L CB 0.893 42.059 42.059 -1.487 0.000 1.193 179 L HN 0.521 nan 8.230 nan 0.000 0.425 180 T N 6.600 121.009 114.554 -0.242 0.000 2.771 180 T HA 0.629 4.979 4.350 -0.000 0.000 0.281 180 T C -0.115 174.517 174.700 -0.113 0.000 0.982 180 T CA -0.268 61.735 62.100 -0.161 0.000 0.978 180 T CB 0.701 69.505 68.868 -0.107 0.000 0.930 180 T HN 0.468 nan 8.240 nan 0.000 0.447 181 L N 1.850 123.019 121.223 -0.090 0.000 2.235 181 L HA 0.677 5.017 4.340 -0.000 0.000 0.260 181 L C 0.845 177.710 176.870 -0.009 0.000 1.025 181 L CA -1.333 53.496 54.840 -0.019 0.000 0.836 181 L CB 1.794 43.883 42.059 0.050 0.000 1.395 181 L HN 0.599 nan 8.230 nan 0.000 0.443 182 T N -3.465 111.108 114.554 0.032 0.000 2.899 182 T HA 0.171 4.521 4.350 -0.000 0.000 0.284 182 T C 0.786 175.529 174.700 0.071 0.000 1.004 182 T CA -0.692 61.427 62.100 0.033 0.000 1.043 182 T CB 1.667 70.558 68.868 0.039 0.000 1.013 182 T HN 0.672 nan 8.240 nan 0.000 0.518 183 K N 0.579 121.011 120.400 0.054 0.000 2.074 183 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 183 K C 1.696 178.380 176.600 0.140 0.000 1.048 183 K CA 2.463 58.810 56.287 0.100 0.000 0.926 183 K CB -0.560 31.975 32.500 0.058 0.000 0.713 183 K HN 0.834 nan 8.250 nan 0.000 0.444 184 D N 0.124 120.577 120.400 0.089 0.000 2.104 184 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 184 D C 1.955 178.306 176.300 0.086 0.000 0.994 184 D CA 1.765 55.807 54.000 0.070 0.000 0.830 184 D CB 0.033 40.861 40.800 0.046 0.000 0.959 184 D HN 0.447 nan 8.370 nan 0.000 0.452 185 E N -1.719 118.552 120.200 0.119 0.000 2.107 185 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 185 E C 1.904 178.657 176.600 0.256 0.000 0.982 185 E CA 0.467 56.965 56.400 0.162 0.000 0.809 185 E CB -0.348 29.448 29.700 0.160 0.000 0.756 185 E HN 0.472 nan 8.360 nan 0.000 0.459 186 Y N 1.702 122.084 120.300 0.137 0.000 2.165 186 Y HA -0.197 4.352 4.550 -0.000 0.000 0.286 186 Y C 1.763 177.774 175.900 0.186 0.000 1.155 186 Y CA 1.884 60.084 58.100 0.166 0.000 1.164 186 Y CB 0.095 38.563 38.460 0.012 0.000 0.978 186 Y HN 0.046 nan 8.280 nan 0.000 0.513 187 E N 0.254 120.475 120.200 0.035 0.000 2.482 187 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 187 E C 1.879 178.408 176.600 -0.118 0.000 1.047 187 E CA 0.575 56.932 56.400 -0.071 0.000 0.869 187 E CB -0.162 29.553 29.700 0.025 0.000 0.836 187 E HN 0.588 nan 8.360 nan 0.000 0.520 188 R N -0.107 120.300 120.500 -0.154 0.000 2.299 188 R HA 0.061 4.401 4.340 -0.000 0.000 0.197 188 R C 0.489 176.373 176.300 -0.693 0.000 0.971 188 R CA 0.467 56.346 56.100 -0.369 0.000 1.030 188 R CB 0.286 30.332 30.300 -0.423 0.000 0.932 188 R HN 0.138 nan 8.270 nan 0.000 0.477 189 H N -1.494 117.534 119.070 -0.069 0.000 2.865 189 H HA 0.306 4.862 4.556 -0.000 0.000 0.372 189 H C 0.144 175.383 175.328 -0.148 0.000 1.173 189 H CA -0.812 55.156 56.048 -0.132 0.000 1.147 189 H CB 1.751 31.396 29.762 -0.195 0.000 1.805 189 H HN -0.113 nan 8.280 nan 0.000 0.553 190 N N -0.121 118.523 118.700 -0.092 0.000 2.564 190 N HA 0.018 4.758 4.740 -0.000 0.000 0.202 190 N C -0.123 175.283 175.510 -0.172 0.000 1.052 190 N CA 0.591 53.591 53.050 -0.084 0.000 0.872 190 N CB 0.807 39.260 38.487 -0.057 0.000 1.303 190 N HN 0.363 nan 8.380 nan 0.000 0.440 191 T N 1.099 115.424 114.554 -0.380 0.000 2.794 191 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 191 T C -1.138 173.103 174.700 -0.765 0.000 0.987 191 T CA -0.210 61.649 62.100 -0.403 0.000 0.993 191 T CB 0.902 69.612 68.868 -0.263 0.000 0.939 191 T HN -0.023 nan 8.240 nan 0.000 0.449 192 Y N 1.329 121.396 120.300 -0.388 0.000 2.326 192 Y HA 0.471 5.021 4.550 -0.000 0.000 0.329 192 Y C 0.472 176.280 175.900 -0.154 0.000 0.973 192 Y CA -0.845 57.082 58.100 -0.288 0.000 1.162 192 Y CB 1.936 40.090 38.460 -0.510 0.000 1.147 192 Y HN 0.505 nan 8.280 nan 0.000 0.456 193 T N 2.512 117.130 114.554 0.106 0.000 2.848 193 T HA 0.240 4.590 4.350 -0.000 0.000 0.285 193 T C -1.168 173.452 174.700 -0.135 0.000 0.995 193 T CA -0.533 61.564 62.100 -0.004 0.000 0.970 193 T CB 1.129 69.961 68.868 -0.060 0.000 0.976 193 T HN 0.720 nan 8.240 nan 0.000 0.441 194 c N 4.305 122.698 118.600 -0.345 0.000 2.246 194 c HA 0.523 5.093 4.570 -0.000 0.000 0.329 194 c C 0.291 174.148 174.090 -0.387 0.000 1.221 194 c CA -0.477 55.432 56.329 -0.699 0.000 1.697 194 c CB -1.261 40.879 42.510 -0.618 0.000 2.312 194 c HN 0.962 nan 8.230 nan 0.000 0.509 195 E N 4.474 124.457 120.200 -0.361 0.000 2.145 195 E HA 0.625 4.974 4.350 -0.000 0.000 0.262 195 E C -0.794 175.682 176.600 -0.205 0.000 0.883 195 E CA -0.232 56.036 56.400 -0.219 0.000 0.748 195 E CB 1.392 30.999 29.700 -0.156 0.000 1.140 195 E HN 0.860 nan 8.360 nan 0.000 0.417 196 A N 3.389 126.105 122.820 -0.173 0.000 2.318 196 A HA 0.506 4.826 4.320 -0.000 0.000 0.324 196 A C -0.214 177.305 177.584 -0.108 0.000 1.170 196 A CA -0.702 51.237 52.037 -0.164 0.000 0.810 196 A CB 1.208 20.085 19.000 -0.205 0.000 1.198 196 A HN 0.612 nan 8.150 nan 0.000 0.484 197 T N 0.315 114.818 114.554 -0.085 0.000 2.767 197 T HA 0.638 4.988 4.350 -0.000 0.000 0.284 197 T C -0.494 174.209 174.700 0.004 0.000 0.973 197 T CA -0.358 61.718 62.100 -0.041 0.000 0.996 197 T CB 0.621 69.465 68.868 -0.040 0.000 0.927 197 T HN 0.754 nan 8.240 nan 0.000 0.456 198 H N 1.938 120.942 119.070 -0.110 0.000 2.996 198 H HA 0.280 4.836 4.556 -0.000 0.000 0.368 198 H C 0.707 176.001 175.328 -0.057 0.000 1.185 198 H CA -0.838 55.144 56.048 -0.110 0.000 1.160 198 H CB 2.243 31.914 29.762 -0.152 0.000 1.820 198 H HN 0.816 nan 8.280 nan 0.000 0.547 199 K N 1.082 121.188 120.400 -0.491 0.000 2.442 199 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 199 K C 0.955 177.443 176.600 -0.187 0.000 1.044 199 K CA 1.870 57.986 56.287 -0.285 0.000 0.948 199 K CB -0.051 32.291 32.500 -0.263 0.000 0.762 199 K HN 0.501 nan 8.250 nan 0.000 0.472 200 T N -2.184 112.262 114.554 -0.179 0.000 3.113 200 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 200 T C 0.702 175.419 174.700 0.029 0.000 1.143 200 T CA 0.206 62.309 62.100 0.006 0.000 1.090 200 T CB 0.070 69.034 68.868 0.161 0.000 0.922 200 T HN 0.147 nan 8.240 nan 0.000 0.521 201 S N -0.896 114.812 115.700 0.013 0.000 2.548 201 S HA 0.431 4.901 4.470 -0.000 0.000 0.276 201 S C 0.924 175.519 174.600 -0.008 0.000 1.129 201 S CA -0.575 57.630 58.200 0.010 0.000 0.931 201 S CB 1.707 64.918 63.200 0.018 0.000 1.068 201 S HN 0.159 nan 8.310 nan 0.000 0.480 202 T N 2.591 117.139 114.554 -0.009 0.000 2.720 202 T HA -0.020 4.330 4.350 -0.000 0.000 0.268 202 T C 0.977 175.668 174.700 -0.016 0.000 1.037 202 T CA 1.727 63.818 62.100 -0.014 0.000 1.144 202 T CB -0.300 68.562 68.868 -0.010 0.000 0.864 202 T HN 0.825 nan 8.240 nan 0.000 0.444 203 S N 0.763 116.454 115.700 -0.014 0.000 2.689 203 S HA 0.639 5.109 4.470 -0.000 0.000 0.306 203 S C -3.087 171.500 174.600 -0.022 0.000 1.104 203 S CA -1.808 56.380 58.200 -0.019 0.000 0.973 203 S CB 1.632 64.821 63.200 -0.019 0.000 1.121 203 S HN -0.062 nan 8.310 nan 0.000 0.523 204 P HA 0.359 nan 4.420 nan 0.000 0.272 204 P C -0.901 176.372 177.300 -0.044 0.000 1.230 204 P CA -0.330 62.744 63.100 -0.043 0.000 0.788 204 P CB 0.160 31.826 31.700 -0.057 0.000 0.949 205 I N 1.526 122.063 120.570 -0.056 0.000 2.315 205 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 205 I C 0.450 176.517 176.117 -0.083 0.000 1.006 205 I CA -0.732 60.534 61.300 -0.057 0.000 1.265 205 I CB 1.323 39.289 38.000 -0.057 0.000 1.387 205 I HN 0.104 nan 8.210 nan 0.000 0.475 206 V N 3.684 123.555 119.914 -0.071 0.000 2.823 206 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 206 V C -0.879 175.174 176.094 -0.069 0.000 1.072 206 V CA -0.672 61.576 62.300 -0.087 0.000 0.937 206 V CB 2.118 33.895 31.823 -0.077 0.000 1.013 206 V HN 0.659 nan 8.190 nan 0.000 0.430 207 K N 2.162 122.513 120.400 -0.083 0.000 2.427 207 K HA 0.846 5.166 4.320 -0.000 0.000 0.252 207 K C -0.831 175.757 176.600 -0.019 0.000 0.931 207 K CA -0.101 56.158 56.287 -0.046 0.000 0.793 207 K CB 2.487 34.956 32.500 -0.053 0.000 1.211 207 K HN 1.030 nan 8.250 nan 0.000 0.426 208 S N 1.720 117.437 115.700 0.028 0.000 2.627 208 S HA 0.793 5.263 4.470 -0.000 0.000 0.283 208 S C -1.586 173.111 174.600 0.162 0.000 1.127 208 S CA -0.777 57.450 58.200 0.046 0.000 0.863 208 S CB 0.748 63.939 63.200 -0.015 0.000 1.121 208 S HN 0.470 nan 8.310 nan 0.000 0.479 209 F N -0.216 119.802 119.950 0.114 0.000 2.643 209 F HA 0.758 5.285 4.527 -0.000 0.000 0.314 209 F C -1.059 174.833 175.800 0.154 0.000 1.096 209 F CA -1.017 57.049 58.000 0.110 0.000 0.953 209 F CB 0.984 40.046 39.000 0.103 0.000 1.345 209 F HN 0.302 nan 8.300 nan 0.000 0.468 210 N N 1.552 120.415 118.700 0.271 0.000 2.392 210 N HA 0.347 5.087 4.740 -0.000 0.000 0.283 210 N C 0.619 176.339 175.510 0.350 0.000 1.003 210 N CA -0.690 52.465 53.050 0.175 0.000 0.892 210 N CB 2.150 40.695 38.487 0.098 0.000 1.193 210 N HN 0.825 nan 8.380 nan 0.000 0.487 211 R N 1.466 122.158 120.500 0.320 0.000 2.127 211 R HA -0.002 4.338 4.340 -0.000 0.000 0.238 211 R C 0.078 176.485 176.300 0.177 0.000 1.134 211 R CA 1.185 57.475 56.100 0.316 0.000 0.975 211 R CB 0.211 30.596 30.300 0.142 0.000 0.865 211 R HN 0.633 nan 8.270 nan 0.000 0.447 212 A N 0.000 122.889 122.820 0.114 0.000 2.254 212 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 212 A CA 0.000 52.081 52.037 0.074 0.000 0.836 212 A CB 0.000 19.026 19.000 0.043 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486