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 1u8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 L N 0.853 122.035 121.223 -0.068 0.000 2.525 2 L HA 0.250 4.591 4.340 0.002 0.000 0.278 2 L C -0.203 176.674 176.870 0.011 0.000 1.218 2 L CA 0.292 55.105 54.840 -0.044 0.000 0.878 2 L CB 0.355 42.400 42.059 -0.023 0.000 1.127 2 L HN 0.598 nan 8.230 nan 0.000 0.492 3 Q N 6.518 126.333 119.800 0.024 0.000 2.312 3 Q HA 0.465 4.806 4.340 0.002 0.000 0.263 3 Q C -1.130 174.902 176.000 0.053 0.000 0.995 3 Q CA -0.586 55.241 55.803 0.040 0.000 0.853 3 Q CB 2.621 31.381 28.738 0.036 0.000 1.300 3 Q HN 0.658 nan 8.270 nan 0.000 0.448 4 L N 2.197 123.454 121.223 0.056 0.000 2.342 4 L HA 0.399 4.740 4.340 0.002 0.000 0.276 4 L C -0.613 176.303 176.870 0.077 0.000 0.997 4 L CA -0.376 54.496 54.840 0.055 0.000 0.838 4 L CB 1.926 43.995 42.059 0.017 0.000 1.224 4 L HN 0.510 nan 8.230 nan 0.000 0.416 5 T N 2.613 117.219 114.554 0.087 0.000 2.756 5 T HA 0.360 4.711 4.350 0.002 0.000 0.290 5 T C -0.205 174.566 174.700 0.119 0.000 0.985 5 T CA -0.484 61.674 62.100 0.096 0.000 0.955 5 T CB 1.463 70.381 68.868 0.084 0.000 0.930 5 T HN 0.463 nan 8.240 nan 0.000 0.451 6 Q N 1.626 121.505 119.800 0.132 0.000 2.230 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.248 6 Q C -0.527 175.557 176.000 0.140 0.000 0.915 6 Q CA -0.559 55.346 55.803 0.170 0.000 0.900 6 Q CB 1.278 30.133 28.738 0.195 0.000 1.229 6 Q HN 0.568 nan 8.270 nan 0.000 0.439 7 S N 2.289 118.078 115.700 0.149 0.000 2.548 7 S HA 0.545 5.016 4.470 0.002 0.000 0.276 7 S C -2.551 172.104 174.600 0.093 0.000 1.129 7 S CA -1.036 57.225 58.200 0.103 0.000 0.931 7 S CB 1.916 65.168 63.200 0.085 0.000 1.068 7 S HN 0.466 nan 8.310 nan 0.000 0.480 8 P HA 0.293 nan 4.420 nan 0.000 0.280 8 P C 0.560 177.898 177.300 0.064 0.000 1.272 8 P CA -0.589 62.544 63.100 0.056 0.000 0.819 8 P CB 0.902 32.626 31.700 0.040 0.000 1.122 9 S N -0.938 114.793 115.700 0.052 0.000 2.406 9 S HA 0.003 4.474 4.470 0.002 0.000 0.228 9 S C 1.043 175.669 174.600 0.042 0.000 1.020 9 S CA 0.599 58.828 58.200 0.049 0.000 0.965 9 S CB -0.462 62.761 63.200 0.038 0.000 0.798 9 S HN 0.581 nan 8.310 nan 0.000 0.488 10 S N -0.335 115.387 115.700 0.037 0.000 2.569 10 S HA 0.758 5.229 4.470 0.002 0.000 0.280 10 S C -1.472 173.161 174.600 0.055 0.000 1.111 10 S CA -0.893 57.331 58.200 0.041 0.000 0.887 10 S CB 1.691 64.894 63.200 0.004 0.000 1.095 10 S HN 0.549 nan 8.310 nan 0.000 0.476 11 L N 3.053 124.328 121.223 0.087 0.000 2.526 11 L HA 0.678 5.019 4.340 0.002 0.000 0.263 11 L C -0.926 176.036 176.870 0.153 0.000 0.943 11 L CA -0.286 54.610 54.840 0.095 0.000 0.859 11 L CB 2.103 44.204 42.059 0.070 0.000 1.313 11 L HN 0.812 nan 8.230 nan 0.000 0.406 12 S N 3.279 119.081 115.700 0.169 0.000 2.549 12 S HA 1.008 5.479 4.470 0.002 0.000 0.297 12 S C -0.359 174.367 174.600 0.210 0.000 1.115 12 S CA -0.073 58.277 58.200 0.249 0.000 1.059 12 S CB 2.062 65.463 63.200 0.334 0.000 1.046 12 S HN 1.078 nan 8.310 nan 0.000 0.506 13 A N 1.468 124.452 122.820 0.272 0.000 2.564 13 A HA 0.844 5.165 4.320 0.002 0.000 0.291 13 A C -0.759 177.018 177.584 0.322 0.000 1.102 13 A CA -0.896 51.278 52.037 0.229 0.000 0.660 13 A CB 0.951 20.043 19.000 0.153 0.000 1.283 13 A HN 0.880 nan 8.150 nan 0.000 0.430 14 S N -0.801 115.034 115.700 0.225 0.000 2.599 14 S HA 0.628 5.099 4.470 0.002 0.000 0.294 14 S C -0.307 174.420 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.259 0.000 0.931 14 S CB 1.648 64.916 63.200 0.114 0.000 1.093 14 S HN 0.980 nan 8.310 nan 0.000 0.488 15 V N 2.035 122.098 119.914 0.247 0.000 2.644 15 V HA 0.336 4.457 4.120 0.002 0.000 0.305 15 V C 1.525 177.636 176.094 0.029 0.000 1.053 15 V CA 1.843 64.210 62.300 0.111 0.000 1.186 15 V CB -0.121 31.784 31.823 0.136 0.000 0.895 15 V HN 1.360 nan 8.190 nan 0.000 0.490 16 G N 3.561 112.343 108.800 -0.030 0.000 2.234 16 G HA2 -0.191 3.770 3.960 0.002 0.000 0.235 16 G HA3 -0.191 3.770 3.960 0.002 0.000 0.235 16 G C -0.025 174.843 174.900 -0.053 0.000 0.997 16 G CA 0.089 45.164 45.100 -0.041 0.000 0.623 16 G HN 0.686 nan 8.290 nan 0.000 0.514 17 D N -0.024 120.347 120.400 -0.049 0.000 2.371 17 D HA 0.493 5.134 4.640 0.002 0.000 0.242 17 D C 0.803 177.044 176.300 -0.099 0.000 1.218 17 D CA -0.073 53.894 54.000 -0.055 0.000 0.945 17 D CB 0.550 41.332 40.800 -0.029 0.000 1.137 17 D HN 0.472 nan 8.370 nan 0.000 0.464 18 R N 0.891 121.337 120.500 -0.090 0.000 2.295 18 R HA 0.537 4.878 4.340 0.002 0.000 0.324 18 R C -0.632 175.599 176.300 -0.115 0.000 0.968 18 R CA -0.540 55.490 56.100 -0.116 0.000 0.837 18 R CB 0.296 30.539 30.300 -0.095 0.000 1.133 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N 0.284 120.761 120.570 -0.156 0.000 2.892 19 I HA 0.685 4.856 4.170 0.002 0.000 0.306 19 I C -0.952 175.059 176.117 -0.178 0.000 1.078 19 I CA -0.842 60.369 61.300 -0.148 0.000 1.032 19 I CB 2.665 40.568 38.000 -0.162 0.000 1.229 19 I HN 0.662 nan 8.210 nan 0.000 0.435 20 T N 2.104 116.568 114.554 -0.150 0.000 2.952 20 T HA 0.688 5.039 4.350 0.002 0.000 0.305 20 T C -0.820 173.792 174.700 -0.147 0.000 1.064 20 T CA -0.553 61.444 62.100 -0.170 0.000 1.008 20 T CB 1.490 70.287 68.868 -0.118 0.000 1.078 20 T HN 0.593 nan 8.240 nan 0.000 0.459 21 I N 2.799 123.243 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.472 176.582 176.117 -0.011 0.000 0.998 21 I CA -0.813 60.418 61.300 -0.115 0.000 1.137 21 I CB 2.336 40.223 38.000 -0.188 0.000 1.310 21 I HN 0.932 nan 8.210 nan 0.000 0.445 22 T N 3.718 118.370 114.554 0.163 0.000 2.908 22 T HA 0.572 4.923 4.350 0.002 0.000 0.290 22 T C -1.167 173.783 174.700 0.416 0.000 1.034 22 T CA -0.584 61.689 62.100 0.288 0.000 1.010 22 T CB 1.780 70.747 68.868 0.164 0.000 1.068 22 T HN 0.758 nan 8.240 nan 0.000 0.481 23 c N 4.898 123.776 118.600 0.464 0.000 2.481 23 c HA 0.814 5.385 4.570 0.002 0.000 0.324 23 c C -0.610 173.660 174.090 0.300 0.000 1.170 23 c CA -0.700 55.815 56.329 0.310 0.000 1.361 23 c CB 0.814 43.392 42.510 0.114 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 R N 4.597 125.221 120.500 0.206 0.000 2.494 24 R HA 0.774 5.115 4.340 0.002 0.000 0.305 24 R C -0.755 175.639 176.300 0.157 0.000 0.959 24 R CA -0.037 56.177 56.100 0.190 0.000 0.864 24 R CB 1.793 32.170 30.300 0.128 0.000 1.159 24 R HN 0.945 nan 8.270 nan 0.000 0.446 25 A N 2.102 125.033 122.820 0.184 0.000 2.312 25 A HA 0.327 4.648 4.320 0.002 0.000 0.328 25 A C 0.974 178.627 177.584 0.115 0.000 1.158 25 A CA -0.300 51.823 52.037 0.144 0.000 0.821 25 A CB 1.214 20.324 19.000 0.184 0.000 1.170 25 A HN 0.917 nan 8.150 nan 0.000 0.490 26 S N 1.043 116.794 115.700 0.086 0.000 2.447 26 S HA -0.016 4.455 4.470 0.002 0.000 0.233 26 S C 0.573 175.211 174.600 0.063 0.000 1.006 26 S CA 0.990 59.225 58.200 0.059 0.000 0.957 26 S CB -0.252 62.967 63.200 0.031 0.000 0.773 26 S HN 0.743 nan 8.310 nan 0.000 0.507 27 Q N -0.349 119.512 119.800 0.102 0.000 2.456 27 Q HA 0.615 4.956 4.340 0.002 0.000 0.283 27 Q C -0.375 175.766 176.000 0.235 0.000 1.084 27 Q CA -0.712 55.175 55.803 0.140 0.000 0.801 27 Q CB 1.765 30.562 28.738 0.098 0.000 1.434 27 Q HN 0.324 nan 8.270 nan 0.000 0.419 28 G N -0.040 108.892 108.800 0.220 0.000 2.380 28 G HA2 0.301 4.262 3.960 0.002 0.000 0.242 28 G HA3 0.301 4.262 3.960 0.002 0.000 0.242 28 G C 0.488 175.482 174.900 0.158 0.000 1.298 28 G CA -0.259 44.940 45.100 0.164 0.000 0.878 28 G HN 0.492 nan 8.290 nan 0.000 0.542 29 V N 0.463 120.413 119.914 0.060 0.000 3.085 29 V HA 0.320 4.441 4.120 0.002 0.000 0.345 29 V C 1.217 177.089 176.094 -0.369 0.000 1.397 29 V CA 0.641 62.847 62.300 -0.157 0.000 1.165 29 V CB -1.535 30.283 31.823 -0.008 0.000 1.153 29 V HN 1.519 nan 8.190 nan 0.000 0.495 30 T N -0.515 113.857 114.554 -0.303 0.000 14.090 30 T HA -0.385 3.966 4.350 0.002 0.000 0.418 30 T C 1.110 175.802 174.700 -0.014 0.000 1.441 30 T CA 2.276 64.240 62.100 -0.226 0.000 2.331 30 T CB -2.274 66.354 68.868 -0.400 0.000 2.757 30 T HN 1.907 nan 8.240 nan 0.000 0.287 31 S N 1.029 116.708 115.700 -0.035 0.000 2.572 31 S HA 0.625 5.096 4.470 0.002 0.000 0.228 31 S C 0.937 175.522 174.600 -0.025 0.000 0.963 31 S CA 0.317 58.556 58.200 0.065 0.000 0.939 31 S CB 0.097 63.314 63.200 0.029 0.000 0.804 31 S HN 1.567 nan 8.310 nan 0.000 0.480 32 A N 1.807 124.557 122.820 -0.117 0.000 2.990 32 A HA 0.667 4.988 4.320 0.002 0.000 0.282 32 A C -0.352 177.057 177.584 -0.291 0.000 1.688 32 A CA -0.370 51.566 52.037 -0.167 0.000 1.391 32 A CB -0.724 18.189 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.588 33 L N 1.233 122.258 121.223 -0.330 0.000 2.455 33 L HA 0.801 5.142 4.340 0.002 0.000 0.264 33 L C -0.445 176.180 176.870 -0.408 0.000 0.968 33 L CA -0.216 54.305 54.840 -0.531 0.000 0.827 33 L CB 2.058 43.473 42.059 -1.073 0.000 1.317 33 L HN 0.468 nan 8.230 nan 0.000 0.407 34 A N 3.114 125.663 122.820 -0.452 0.000 2.401 34 A HA 0.809 5.130 4.320 0.002 0.000 0.310 34 A C -2.157 175.102 177.584 -0.541 0.000 1.075 34 A CA -0.423 51.380 52.037 -0.389 0.000 0.746 34 A CB 0.948 19.750 19.000 -0.330 0.000 1.277 34 A HN 0.703 nan 8.150 nan 0.000 0.425 35 W N 0.133 121.230 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.072 175.207 176.519 -0.400 0.000 1.052 35 W CA 0.105 57.338 57.345 -0.188 0.000 1.223 35 W CB 1.522 30.964 29.460 -0.030 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.845 121.394 120.300 0.414 0.000 2.545 36 Y HA 0.556 5.107 4.550 0.002 0.000 0.348 36 Y C -0.174 175.823 175.900 0.161 0.000 1.002 36 Y CA -1.703 56.541 58.100 0.239 0.000 1.039 36 Y CB 2.069 40.663 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.082 122.652 120.500 0.116 0.000 2.494 37 R HA 0.493 4.834 4.340 0.002 0.000 0.305 37 R C -1.537 174.696 176.300 -0.111 0.000 0.959 37 R CA -0.653 55.274 56.100 -0.289 0.000 0.864 37 R CB 1.633 31.746 30.300 -0.311 0.000 1.159 37 R HN 0.884 nan 8.270 nan 0.000 0.446 38 Q N 4.182 123.891 119.800 -0.152 0.000 2.310 38 Q HA 0.309 4.650 4.340 0.002 0.000 0.270 38 Q C -1.291 174.688 176.000 -0.035 0.000 1.025 38 Q CA -0.787 55.006 55.803 -0.017 0.000 0.772 38 Q CB 1.650 30.449 28.738 0.102 0.000 1.253 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 K N 3.854 124.251 120.400 -0.004 0.000 2.098 39 K HA 0.450 4.771 4.320 0.002 0.000 0.261 39 K C -2.464 174.158 176.600 0.038 0.000 0.987 39 K CA -1.861 54.441 56.287 0.025 0.000 0.916 39 K CB 0.700 33.224 32.500 0.039 0.000 1.039 39 K HN 0.430 nan 8.250 nan 0.000 0.455 40 P HA -0.101 nan 4.420 nan 0.000 0.265 40 P C 0.576 177.897 177.300 0.036 0.000 1.187 40 P CA 1.024 64.154 63.100 0.050 0.000 0.766 40 P CB 0.378 32.114 31.700 0.061 0.000 0.820 41 G N 1.239 110.056 108.800 0.028 0.000 2.189 41 G HA2 -0.249 3.712 3.960 0.002 0.000 0.267 41 G HA3 -0.249 3.712 3.960 0.002 0.000 0.267 41 G C 0.429 175.335 174.900 0.011 0.000 0.975 41 G CA 0.408 45.519 45.100 0.018 0.000 0.644 41 G HN 0.616 nan 8.290 nan 0.000 0.537 42 S N 0.919 116.626 115.700 0.011 0.000 2.677 42 S HA 0.784 5.255 4.470 0.002 0.000 0.304 42 S C -2.288 172.307 174.600 -0.008 0.000 1.108 42 S CA -0.809 57.394 58.200 0.005 0.000 0.944 42 S CB 2.729 65.937 63.200 0.014 0.000 1.127 42 S HN 0.279 nan 8.310 nan 0.000 0.511 43 P HA 0.390 nan 4.420 nan 0.000 0.276 43 P C -2.864 174.420 177.300 -0.028 0.000 1.252 43 P CA -1.587 61.489 63.100 -0.040 0.000 0.802 43 P CB -0.821 30.858 31.700 -0.035 0.000 1.035 44 P HA 0.163 nan 4.420 nan 0.000 0.269 44 P C -0.532 176.817 177.300 0.081 0.000 1.215 44 P CA 0.168 63.261 63.100 -0.012 0.000 0.780 44 P CB 0.374 31.960 31.700 -0.190 0.000 0.898 45 Q N 1.913 121.812 119.800 0.165 0.000 2.340 45 Q HA 0.412 4.753 4.340 0.002 0.000 0.268 45 Q C -1.210 174.942 176.000 0.255 0.000 1.031 45 Q CA -1.107 54.795 55.803 0.165 0.000 0.804 45 Q CB 1.127 29.902 28.738 0.063 0.000 1.286 45 Q HN 0.251 nan 8.270 nan 0.000 0.448 46 L N 5.078 126.448 121.223 0.245 0.000 2.513 46 L HA 0.067 4.409 4.340 0.002 0.000 0.272 46 L C -0.485 176.356 176.870 -0.048 0.000 1.187 46 L CA 0.939 55.807 54.840 0.047 0.000 0.895 46 L CB 0.325 42.423 42.059 0.065 0.000 1.147 46 L HN 0.939 nan 8.230 nan 0.000 0.483 47 L N 5.178 126.325 121.223 -0.126 0.000 2.435 47 L HA 0.317 4.658 4.340 0.002 0.000 0.195 47 L C -0.063 176.784 176.870 -0.039 0.000 1.072 47 L CA -0.040 54.705 54.840 -0.158 0.000 0.833 47 L CB 0.107 41.998 42.059 -0.281 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N 0.134 120.709 120.570 0.008 0.000 2.533 48 I HA 0.269 4.440 4.170 0.002 0.000 0.290 48 I C -1.027 175.120 176.117 0.050 0.000 1.056 48 I CA -0.668 60.664 61.300 0.053 0.000 1.057 48 I CB 1.644 39.750 38.000 0.176 0.000 1.240 48 I HN 0.040 nan 8.210 nan 0.000 0.423 49 Y N 2.030 122.307 120.300 -0.037 0.000 2.549 49 Y HA 0.618 5.169 4.550 0.002 0.000 0.339 49 Y C 0.329 176.207 175.900 -0.037 0.000 1.053 49 Y CA -1.286 56.770 58.100 -0.074 0.000 1.105 49 Y CB 0.910 39.329 38.460 -0.067 0.000 1.258 49 Y HN 0.674 nan 8.280 nan 0.000 0.478 50 D N 1.738 122.176 120.400 0.063 0.000 2.689 50 D HA -0.264 4.377 4.640 0.002 0.000 0.237 50 D C 1.018 177.293 176.300 -0.042 0.000 1.148 50 D CA 1.624 55.623 54.000 -0.003 0.000 0.656 50 D CB -1.121 39.704 40.800 0.040 0.000 1.050 50 D HN 1.635 nan 8.370 nan 0.000 0.426 51 A N -0.884 121.933 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.795 179.467 177.584 0.147 0.000 0.530 51 A CA 3.344 55.470 52.037 0.147 0.000 1.129 51 A CB -2.051 17.125 19.000 0.294 0.000 1.333 51 A HN 1.633 nan 8.150 nan 0.000 0.674 52 S N -2.405 113.294 115.700 -0.002 0.000 2.820 52 S HA 0.491 4.962 4.470 0.002 0.000 0.265 52 S C 0.246 174.756 174.600 -0.151 0.000 1.043 52 S CA 0.954 59.136 58.200 -0.029 0.000 1.245 52 S CB -0.006 63.187 63.200 -0.012 0.000 1.187 52 S HN 1.052 nan 8.310 nan 0.000 0.673 53 S N 2.543 118.022 115.700 -0.367 0.000 2.548 53 S HA 0.405 4.876 4.470 0.002 0.000 0.277 53 S C -0.258 174.078 174.600 -0.439 0.000 1.315 53 S CA -0.562 57.301 58.200 -0.562 0.000 1.050 53 S CB 0.815 63.289 63.200 -1.211 0.000 0.918 53 S HN 0.545 nan 8.310 nan 0.000 0.497 54 L N 3.102 124.219 121.223 -0.176 0.000 2.313 54 L HA 0.266 4.607 4.340 0.002 0.000 0.282 54 L C 0.485 177.416 176.870 0.102 0.000 1.092 54 L CA -0.402 54.425 54.840 -0.021 0.000 0.831 54 L CB 0.825 42.898 42.059 0.023 0.000 1.159 54 L HN 0.675 nan 8.230 nan 0.000 0.442 55 E N 3.426 123.730 120.200 0.173 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.195 176.493 176.600 0.147 0.000 1.024 55 E CA 0.055 56.611 56.400 0.259 0.000 0.903 55 E CB 0.992 30.799 29.700 0.179 0.000 0.963 55 E HN 0.521 nan 8.360 nan 0.000 0.432 56 S N 3.241 119.019 115.700 0.130 0.000 2.544 56 S HA 0.346 4.817 4.470 0.002 0.000 0.290 56 S C 1.038 175.676 174.600 0.063 0.000 1.276 56 S CA 0.817 59.066 58.200 0.083 0.000 1.075 56 S CB -0.498 62.738 63.200 0.060 0.000 0.849 56 S HN 1.108 nan 8.310 nan 0.000 0.494 57 G N 2.945 111.782 108.800 0.061 0.000 2.175 57 G HA2 -0.217 3.744 3.960 0.002 0.000 0.244 57 G HA3 -0.217 3.744 3.960 0.002 0.000 0.244 57 G C 0.068 175.008 174.900 0.066 0.000 0.982 57 G CA 0.040 45.173 45.100 0.056 0.000 0.641 57 G HN 1.012 nan 8.290 nan 0.000 0.527 58 V N 3.394 123.352 119.914 0.075 0.000 2.465 58 V HA 0.475 4.596 4.120 0.002 0.000 0.279 58 V C -1.186 174.999 176.094 0.152 0.000 1.045 58 V CA -1.367 60.986 62.300 0.090 0.000 0.938 58 V CB 1.394 33.240 31.823 0.039 0.000 0.986 58 V HN 0.230 nan 8.190 nan 0.000 0.467 59 P HA 0.048 nan 4.420 nan 0.000 0.266 59 P C 0.850 178.270 177.300 0.201 0.000 1.195 59 P CA 0.061 63.280 63.100 0.199 0.000 0.768 59 P CB 0.629 32.445 31.700 0.193 0.000 0.838 60 S N 3.123 118.877 115.700 0.089 0.000 2.469 60 S HA -0.197 4.274 4.470 0.002 0.000 0.238 60 S C 1.504 176.101 174.600 -0.005 0.000 0.998 60 S CA 0.521 58.752 58.200 0.051 0.000 0.957 60 S CB -0.749 62.463 63.200 0.020 0.000 0.764 60 S HN 0.600 nan 8.310 nan 0.000 0.514 61 R N -0.114 120.334 120.500 -0.087 0.000 2.293 61 R HA 0.116 4.457 4.340 0.002 0.000 0.219 61 R C -0.356 175.756 176.300 -0.314 0.000 1.091 61 R CA 0.402 56.362 56.100 -0.234 0.000 1.004 61 R CB -0.672 29.407 30.300 -0.369 0.000 0.865 61 R HN 0.427 nan 8.270 nan 0.000 0.469 62 F N 1.041 120.957 119.950 -0.056 0.000 2.404 62 F HA 0.331 4.859 4.527 0.002 0.000 0.345 62 F C 0.444 176.192 175.800 -0.087 0.000 1.110 62 F CA -0.426 57.526 58.000 -0.080 0.000 1.130 62 F CB 1.808 40.784 39.000 -0.040 0.000 1.129 62 F HN -0.084 nan 8.300 nan 0.000 0.500 63 S N 1.977 117.709 115.700 0.053 0.000 2.540 63 S HA 0.834 5.305 4.470 0.002 0.000 0.275 63 S C -0.674 173.886 174.600 -0.066 0.000 1.123 63 S CA -0.533 57.661 58.200 -0.010 0.000 0.907 63 S CB 1.520 64.693 63.200 -0.045 0.000 1.081 63 S HN 0.924 nan 8.310 nan 0.000 0.476 64 G N 1.594 110.379 108.800 -0.027 0.000 2.542 64 G HA2 0.676 4.637 3.960 0.002 0.000 0.311 64 G HA3 0.676 4.637 3.960 0.002 0.000 0.311 64 G C -0.708 174.231 174.900 0.065 0.000 1.298 64 G CA -0.343 44.761 45.100 0.008 0.000 0.973 64 G HN 1.210 nan 8.290 nan 0.000 0.487 65 S N 0.090 115.852 115.700 0.103 0.000 2.685 65 S HA 0.961 5.432 4.470 0.002 0.000 0.282 65 S C 0.076 174.738 174.600 0.102 0.000 1.159 65 S CA 0.122 58.368 58.200 0.076 0.000 0.833 65 S CB 1.727 64.932 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.045 108.833 108.800 -0.020 0.000 2.612 66 G HA2 0.429 4.390 3.960 0.002 0.000 0.686 66 G HA3 0.429 4.390 3.960 0.002 0.000 0.686 66 G C -0.432 174.268 174.900 -0.334 0.000 1.274 66 G CA 0.061 45.024 45.100 -0.228 0.000 0.849 66 G HN 2.413 nan 8.290 nan 0.000 0.595 67 S N -0.819 114.509 115.700 -0.620 0.000 2.611 67 S HA 0.995 5.466 4.470 0.002 0.000 0.268 67 S C 1.130 175.462 174.600 -0.448 0.000 1.156 67 S CA 0.718 58.679 58.200 -0.399 0.000 0.817 67 S CB 1.296 64.425 63.200 -0.118 0.000 1.122 67 S HN 3.179 nan 8.310 nan 0.000 0.466 68 G N 1.392 110.128 108.800 -0.108 0.000 2.720 68 G HA2 -0.309 3.652 3.960 0.002 0.000 0.293 68 G HA3 -0.309 3.652 3.960 0.002 0.000 0.293 68 G C 0.829 175.761 174.900 0.053 0.000 1.256 68 G CA 1.391 46.460 45.100 -0.052 0.000 0.974 68 G HN 2.277 nan 8.290 nan 0.000 0.551 69 T N -1.573 112.953 114.554 -0.046 0.000 3.040 69 T HA 0.566 4.917 4.350 0.002 0.000 0.266 69 T C 0.352 175.078 174.700 0.043 0.000 1.005 69 T CA 1.237 63.390 62.100 0.089 0.000 0.906 69 T CB 1.079 69.984 68.868 0.062 0.000 1.082 69 T HN 0.775 nan 8.240 nan 0.000 0.531 70 E N 0.226 120.252 120.200 -0.290 0.000 2.241 70 E HA 0.591 4.942 4.350 0.002 0.000 0.263 70 E C -1.789 174.508 176.600 -0.505 0.000 0.882 70 E CA -0.877 55.408 56.400 -0.192 0.000 0.769 70 E CB 1.186 30.825 29.700 -0.102 0.000 1.185 70 E HN 0.236 nan 8.360 nan 0.000 0.415 71 F N 1.204 121.235 119.950 0.135 0.000 2.588 71 F HA 0.594 5.122 4.527 0.002 0.000 0.314 71 F C 0.035 176.041 175.800 0.343 0.000 1.069 71 F CA -0.685 57.452 58.000 0.228 0.000 0.931 71 F CB 2.407 41.560 39.000 0.255 0.000 1.260 71 F HN 0.318 nan 8.300 nan 0.000 0.465 72 T N 0.138 114.964 114.554 0.453 0.000 2.933 72 T HA 0.722 5.073 4.350 0.002 0.000 0.305 72 T C -1.764 172.855 174.700 -0.134 0.000 1.092 72 T CA -0.718 61.487 62.100 0.175 0.000 1.008 72 T CB 1.783 70.673 68.868 0.035 0.000 1.102 72 T HN 0.642 nan 8.240 nan 0.000 0.469 73 L N 2.526 123.366 121.223 -0.639 0.000 2.333 73 L HA 0.831 5.172 4.340 0.002 0.000 0.280 73 L C -0.131 176.454 176.870 -0.475 0.000 1.004 73 L CA 0.052 54.355 54.840 -0.895 0.000 0.820 73 L CB 2.000 43.041 42.059 -1.696 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.842 119.214 114.554 -0.303 0.000 2.876 74 T HA 0.662 5.013 4.350 0.002 0.000 0.289 74 T C -0.615 173.946 174.700 -0.232 0.000 1.014 74 T CA -0.559 61.395 62.100 -0.244 0.000 0.986 74 T CB 0.829 69.593 68.868 -0.173 0.000 1.021 74 T HN 0.496 nan 8.240 nan 0.000 0.458 75 I N 4.505 124.903 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.570 177.505 176.117 -0.303 0.000 0.994 75 I CA -0.793 60.268 61.300 -0.398 0.000 1.158 75 I CB 2.115 39.828 38.000 -0.479 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 2.854 118.388 115.700 -0.277 0.000 2.377 76 S HA -0.007 4.464 4.470 0.002 0.000 0.223 76 S C 0.882 175.375 174.600 -0.178 0.000 1.030 76 S CA 0.616 58.701 58.200 -0.191 0.000 0.970 76 S CB -0.009 63.100 63.200 -0.152 0.000 0.830 76 S HN 0.634 nan 8.310 nan 0.000 0.473 77 T N 2.736 117.164 114.554 -0.210 0.000 3.068 77 T HA 0.458 4.809 4.350 0.002 0.000 0.364 77 T C -0.820 173.753 174.700 -0.213 0.000 1.161 77 T CA -0.549 61.449 62.100 -0.170 0.000 1.155 77 T CB 0.976 69.768 68.868 -0.126 0.000 1.060 77 T HN 0.233 nan 8.240 nan 0.000 0.513 78 L N 4.425 125.516 121.223 -0.221 0.000 2.601 78 L HA 0.157 4.498 4.340 0.002 0.000 0.277 78 L C 0.604 177.341 176.870 -0.223 0.000 1.219 78 L CA 0.936 55.612 54.840 -0.274 0.000 0.915 78 L CB 0.126 42.000 42.059 -0.309 0.000 1.160 78 L HN 0.403 nan 8.230 nan 0.000 0.494 79 R N 6.109 126.477 120.500 -0.220 0.000 2.758 79 R HA 0.384 4.725 4.340 0.002 0.000 0.265 79 R C -1.705 174.530 176.300 -0.109 0.000 1.016 79 R CA -1.776 54.257 56.100 -0.112 0.000 1.040 79 R CB 0.562 30.825 30.300 -0.062 0.000 1.152 79 R HN 0.385 nan 8.270 nan 0.000 0.503 80 P HA -0.201 nan 4.420 nan 0.000 0.216 80 P C 0.729 178.155 177.300 0.210 0.000 1.150 80 P CA 1.444 64.684 63.100 0.233 0.000 0.843 80 P CB 0.166 31.991 31.700 0.208 0.000 0.787 81 E N -0.269 120.001 120.200 0.117 0.000 2.472 81 E HA -0.149 4.202 4.350 0.002 0.000 0.200 81 E C 0.546 177.225 176.600 0.131 0.000 1.046 81 E CA 0.843 57.321 56.400 0.130 0.000 0.871 81 E CB -0.912 28.857 29.700 0.114 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.248 120.667 120.400 0.032 0.000 2.340 82 D HA 0.044 4.685 4.640 0.002 0.000 0.220 82 D C -0.416 175.919 176.300 0.058 0.000 1.039 82 D CA 0.056 54.109 54.000 0.088 0.000 0.866 82 D CB -0.261 40.509 40.800 -0.049 0.000 0.913 82 D HN 0.081 nan 8.370 nan 0.000 0.523 83 F N 1.418 121.481 119.950 0.189 0.000 2.466 83 F HA 0.443 4.972 4.527 0.002 0.000 0.363 83 F C 0.907 176.803 175.800 0.160 0.000 1.109 83 F CA -0.386 57.716 58.000 0.171 0.000 1.161 83 F CB 0.359 39.428 39.000 0.114 0.000 1.117 83 F HN -0.139 nan 8.300 nan 0.000 0.539 84 A N 1.828 124.844 122.820 0.327 0.000 2.428 84 A HA 0.705 5.026 4.320 0.002 0.000 0.304 84 A C -1.027 176.619 177.584 0.103 0.000 1.085 84 A CA -0.871 51.250 52.037 0.140 0.000 0.605 84 A CB 0.573 19.556 19.000 -0.029 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.846 115.350 114.554 -0.083 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.466 173.014 174.700 -0.367 0.000 0.991 85 T CA 0.212 62.243 62.100 -0.114 0.000 0.979 85 T CB 0.460 69.257 68.868 -0.118 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.585 121.830 120.300 -0.093 0.000 2.387 86 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 86 Y C -0.484 175.390 175.900 -0.044 0.000 1.067 86 Y CA -0.969 57.165 58.100 0.057 0.000 1.114 86 Y CB 1.235 39.787 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.982 121.560 120.300 0.463 0.000 2.499 87 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 87 Y C -0.172 175.957 175.900 0.381 0.000 0.987 87 Y CA -1.326 57.017 58.100 0.404 0.000 1.044 87 Y CB 1.573 40.225 38.460 0.319 0.000 1.245 87 Y HN 0.738 nan 8.280 nan 0.000 0.461 88 c N 0.986 119.713 118.600 0.211 0.000 2.399 88 c HA 0.823 5.394 4.570 0.002 0.000 0.348 88 c C -0.666 173.356 174.090 -0.113 0.000 1.183 88 c CA -0.757 55.335 56.329 -0.394 0.000 2.023 88 c CB 1.312 43.181 42.510 -1.068 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.521 89 Q N 1.210 120.837 119.800 -0.287 0.000 2.305 89 Q HA 0.336 4.677 4.340 0.002 0.000 0.271 89 Q C -1.410 174.319 176.000 -0.452 0.000 1.046 89 Q CA -0.152 55.400 55.803 -0.418 0.000 0.798 89 Q CB 1.950 30.384 28.738 -0.508 0.000 1.286 89 Q HN 0.905 nan 8.270 nan 0.000 0.435 90 Q N 4.058 123.611 119.800 -0.413 0.000 2.241 90 Q HA 0.289 4.630 4.340 0.002 0.000 0.254 90 Q C -1.096 174.685 176.000 -0.364 0.000 0.917 90 Q CA -0.154 55.445 55.803 -0.340 0.000 0.919 90 Q CB 1.227 29.852 28.738 -0.188 0.000 1.237 90 Q HN 0.788 nan 8.270 nan 0.000 0.434 91 L N 3.704 124.686 121.223 -0.403 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.830 177.463 176.870 -0.394 0.000 1.260 91 L CA -0.007 54.431 54.840 -0.669 0.000 1.034 91 L CB 0.087 41.696 42.059 -0.750 0.000 1.413 91 L HN 0.684 nan 8.230 nan 0.000 0.594 92 H N 0.050 118.904 119.070 -0.360 0.000 2.431 92 H HA 0.273 4.830 4.556 0.002 0.000 0.295 92 H C -0.168 174.853 175.328 -0.513 0.000 1.038 92 H CA 0.787 56.561 56.048 -0.457 0.000 1.360 92 H CB 0.362 29.771 29.762 -0.588 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.692 119.162 119.950 -0.160 0.000 2.563 93 F HA 0.325 4.853 4.527 0.002 0.000 0.316 93 F C -0.859 174.873 175.800 -0.114 0.000 1.076 93 F CA -1.167 56.726 58.000 -0.177 0.000 0.921 93 F CB 1.381 40.352 39.000 -0.049 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.654 123.073 120.300 0.197 0.000 2.308 94 Y HA 0.352 4.903 4.550 0.002 0.000 0.329 94 Y C -1.638 174.291 175.900 0.048 0.000 1.111 94 Y CA -1.838 56.286 58.100 0.040 0.000 1.179 94 Y CB 0.577 39.003 38.460 -0.057 0.000 1.201 94 Y HN 0.322 nan 8.280 nan 0.000 0.483 95 P HA 0.096 nan 4.420 nan 0.000 0.277 95 P C -1.034 176.379 177.300 0.188 0.000 1.240 95 P CA -0.394 62.813 63.100 0.178 0.000 0.798 95 P CB 0.754 32.517 31.700 0.105 0.000 0.979 96 H N 0.495 119.609 119.070 0.074 0.000 3.563 96 H HA 0.076 4.633 4.556 0.002 0.000 0.219 96 H C 0.320 175.523 175.328 -0.209 0.000 1.771 96 H CA -0.562 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.585 29.115 29.762 -0.104 0.000 1.796 96 H HN 0.396 nan 8.280 nan 0.000 0.652 97 T N 1.142 115.684 114.554 -0.021 0.000 2.934 97 T HA -0.090 4.261 4.350 0.002 0.000 0.321 97 T C 0.135 174.680 174.700 -0.259 0.000 1.080 97 T CA 0.358 62.423 62.100 -0.060 0.000 1.132 97 T CB 0.485 69.355 68.868 0.005 0.000 1.039 97 T HN 0.184 nan 8.240 nan 0.000 0.543 98 F N 0.223 120.179 119.950 0.010 0.000 2.492 98 F HA 0.590 5.118 4.527 0.002 0.000 0.327 98 F C 1.144 176.978 175.800 0.056 0.000 1.079 98 F CA -0.781 57.223 58.000 0.007 0.000 0.967 98 F CB 1.431 40.396 39.000 -0.058 0.000 1.169 98 F HN 0.782 nan 8.300 nan 0.000 0.472 99 G N 0.256 109.229 108.800 0.288 0.000 2.621 99 G HA2 0.370 4.331 3.960 0.002 0.000 0.271 99 G HA3 0.370 4.331 3.960 0.002 0.000 0.271 99 G C 0.973 176.073 174.900 0.333 0.000 1.236 99 G CA -0.250 44.992 45.100 0.236 0.000 0.958 99 G HN 0.919 nan 8.290 nan 0.000 0.512 100 G N -1.486 107.456 108.800 0.237 0.000 2.679 100 G HA2 0.465 4.426 3.960 0.002 0.000 0.212 100 G HA3 0.465 4.426 3.960 0.002 0.000 0.212 100 G C 0.982 176.011 174.900 0.215 0.000 1.137 100 G CA 0.970 46.205 45.100 0.224 0.000 0.787 100 G HN 1.975 nan 8.290 nan 0.000 0.534 101 G N -1.426 107.454 108.800 0.133 0.000 2.719 101 G HA2 0.327 4.288 3.960 0.002 0.000 0.686 101 G HA3 0.327 4.288 3.960 0.002 0.000 0.686 101 G C -0.279 174.572 174.900 -0.082 0.000 1.201 101 G CA 0.012 44.949 45.100 -0.271 0.000 0.768 101 G HN 1.366 nan 8.290 nan 0.000 0.629 102 T N -0.944 113.575 114.554 -0.058 0.000 2.881 102 T HA 0.675 5.027 4.350 0.002 0.000 0.291 102 T C 0.049 174.805 174.700 0.093 0.000 0.990 102 T CA -0.399 61.736 62.100 0.057 0.000 0.976 102 T CB 1.632 70.570 68.868 0.117 0.000 0.970 102 T HN 1.045 nan 8.240 nan 0.000 0.438 103 R N 3.491 124.040 120.500 0.080 0.000 2.265 103 R HA 0.579 4.920 4.340 0.002 0.000 0.314 103 R C -1.302 175.110 176.300 0.187 0.000 1.053 103 R CA -0.485 55.688 56.100 0.121 0.000 0.931 103 R CB 0.712 31.059 30.300 0.077 0.000 1.024 103 R HN 0.576 nan 8.270 nan 0.000 0.457 104 V N 5.796 125.874 119.914 0.273 0.000 2.378 104 V HA 0.209 4.330 4.120 0.002 0.000 0.288 104 V C -0.535 175.816 176.094 0.430 0.000 1.016 104 V CA -0.587 61.895 62.300 0.304 0.000 0.840 104 V CB 1.434 33.425 31.823 0.281 0.000 0.994 104 V HN 0.950 nan 8.190 nan 0.000 0.431 105 D N 3.781 124.431 120.400 0.417 0.000 2.493 105 D HA 0.423 5.064 4.640 0.002 0.000 0.239 105 D C -0.446 175.993 176.300 0.232 0.000 1.049 105 D CA -0.802 53.422 54.000 0.373 0.000 1.008 105 D CB 1.928 42.944 40.800 0.361 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.956 120.730 119.914 -0.234 0.000 2.485 106 V HA 0.096 4.217 4.120 0.002 0.000 0.287 106 V C 1.152 177.176 176.094 -0.117 0.000 1.022 106 V CA -0.156 61.885 62.300 -0.431 0.000 1.067 106 V CB -0.326 31.117 31.823 -0.633 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.905 126.396 120.500 -0.016 0.000 2.594 107 R HA 0.560 4.902 4.340 0.002 0.000 0.272 107 R C 0.175 176.311 176.300 -0.274 0.000 1.074 107 R CA -0.268 55.810 56.100 -0.035 0.000 1.105 107 R CB 0.609 30.952 30.300 0.073 0.000 1.008 107 R HN 0.939 nan 8.270 nan 0.000 0.472 108 R N -0.217 119.993 120.500 -0.483 0.000 2.762 108 R HA 0.278 4.619 4.340 0.002 0.000 0.271 108 R C -1.376 174.750 176.300 -0.289 0.000 1.038 108 R CA -0.755 55.094 56.100 -0.418 0.000 0.906 108 R CB 0.352 30.327 30.300 -0.540 0.000 1.259 108 R HN 0.636 nan 8.270 nan 0.000 0.457 109 T N -0.439 114.052 114.554 -0.105 0.000 2.851 109 T HA 0.308 4.659 4.350 0.002 0.000 0.298 109 T C 0.641 175.409 174.700 0.114 0.000 0.977 109 T CA -0.766 61.344 62.100 0.017 0.000 1.126 109 T CB 0.942 69.817 68.868 0.011 0.000 0.916 109 T HN 0.380 nan 8.240 nan 0.000 0.529 110 V N 2.560 122.583 119.914 0.182 0.000 2.790 110 V HA 0.323 4.444 4.120 0.002 0.000 0.304 110 V C 0.823 177.052 176.094 0.224 0.000 1.142 110 V CA 0.687 63.155 62.300 0.281 0.000 1.282 110 V CB -0.717 31.238 31.823 0.220 0.000 0.877 110 V HN 1.271 nan 8.190 nan 0.000 0.504 111 A N 4.779 127.773 122.820 0.289 0.000 2.375 111 A HA 0.823 5.144 4.320 0.002 0.000 0.295 111 A C -0.048 177.621 177.584 0.141 0.000 1.066 111 A CA -0.087 52.060 52.037 0.184 0.000 0.722 111 A CB 1.326 20.415 19.000 0.149 0.000 1.206 111 A HN 1.422 nan 8.150 nan 0.000 0.435 112 A N 4.027 126.880 122.820 0.055 0.000 2.386 112 A HA 0.729 5.050 4.320 0.002 0.000 0.248 112 A C -2.219 175.310 177.584 -0.091 0.000 1.082 112 A CA -1.202 50.780 52.037 -0.093 0.000 0.789 112 A CB -0.259 18.727 19.000 -0.023 0.000 1.025 112 A HN 0.608 nan 8.150 nan 0.000 0.490 113 P HA 0.227 nan 4.420 nan 0.000 0.277 113 P C -0.683 176.593 177.300 -0.040 0.000 1.240 113 P CA -0.242 62.841 63.100 -0.027 0.000 0.798 113 P CB 1.064 32.649 31.700 -0.193 0.000 0.979 114 S N 0.796 116.521 115.700 0.041 0.000 2.475 114 S HA 0.342 4.813 4.470 0.002 0.000 0.281 114 S C 0.205 174.706 174.600 -0.165 0.000 1.198 114 S CA -0.573 57.583 58.200 -0.074 0.000 1.063 114 S CB 0.474 63.758 63.200 0.139 0.000 0.972 114 S HN 0.198 nan 8.310 nan 0.000 0.486 115 V N 4.270 123.916 119.914 -0.447 0.000 2.547 115 V HA 0.634 4.755 4.120 0.002 0.000 0.299 115 V C -0.843 174.819 176.094 -0.721 0.000 1.040 115 V CA -0.611 61.471 62.300 -0.363 0.000 0.913 115 V CB 0.816 32.483 31.823 -0.259 0.000 0.992 115 V HN 0.775 nan 8.190 nan 0.000 0.449 116 F N 3.631 123.498 119.950 -0.138 0.000 2.578 116 F HA 0.640 5.168 4.527 0.001 0.000 0.311 116 F C -0.327 175.253 175.800 -0.368 0.000 1.094 116 F CA -0.560 57.264 58.000 -0.293 0.000 0.923 116 F CB 1.941 40.700 39.000 -0.402 0.000 1.230 116 F HN 0.297 nan 8.300 nan 0.000 0.450 117 I N 2.932 123.374 120.570 -0.213 0.000 2.465 117 I HA 0.542 4.713 4.170 0.002 0.000 0.291 117 I C -1.699 174.311 176.117 -0.178 0.000 1.014 117 I CA -0.686 60.593 61.300 -0.036 0.000 1.093 117 I CB 1.199 39.337 38.000 0.229 0.000 1.267 117 I HN 0.433 nan 8.210 nan 0.000 0.431 118 F N 8.375 128.467 119.950 0.236 0.000 2.467 118 F HA 0.555 5.083 4.527 0.001 0.000 0.336 118 F C -2.122 173.662 175.800 -0.027 0.000 1.123 118 F CA -2.268 55.769 58.000 0.061 0.000 0.964 118 F CB 1.305 40.341 39.000 0.059 0.000 1.136 118 F HN 0.261 nan 8.300 nan 0.000 0.447 119 P HA 0.238 nan 4.420 nan 0.000 0.276 119 P C -2.701 174.513 177.300 -0.145 0.000 1.252 119 P CA -1.686 61.171 63.100 -0.404 0.000 0.802 119 P CB 0.365 31.459 31.700 -1.011 0.000 1.035 120 P HA 0.038 nan 4.420 nan 0.000 0.275 120 P C 0.101 177.313 177.300 -0.146 0.000 1.228 120 P CA 0.045 63.019 63.100 -0.210 0.000 0.786 120 P CB 0.358 31.811 31.700 -0.410 0.000 0.927 121 S N 1.060 116.693 115.700 -0.112 0.000 2.576 121 S HA 0.047 4.519 4.470 0.002 0.000 0.276 121 S C 0.885 175.446 174.600 -0.065 0.000 1.339 121 S CA -0.188 57.965 58.200 -0.078 0.000 1.039 121 S CB 0.252 63.409 63.200 -0.071 0.000 0.902 121 S HN 0.316 nan 8.310 nan 0.000 0.516 122 D N 1.046 121.424 120.400 -0.037 0.000 2.178 122 D HA -0.100 4.541 4.640 0.002 0.000 0.201 122 D C 1.727 178.013 176.300 -0.024 0.000 0.980 122 D CA 1.222 55.212 54.000 -0.018 0.000 0.842 122 D CB -0.169 40.629 40.800 -0.005 0.000 0.948 122 D HN 0.851 nan 8.370 nan 0.000 0.472 123 E N 0.264 120.444 120.200 -0.033 0.000 2.072 123 E HA -0.205 4.146 4.350 0.002 0.000 0.191 123 E C 1.944 178.521 176.600 -0.039 0.000 0.985 123 E CA 0.759 57.140 56.400 -0.032 0.000 0.801 123 E CB 0.094 29.773 29.700 -0.034 0.000 0.750 123 E HN 0.305 nan 8.360 nan 0.000 0.452 124 Q N 0.449 120.216 119.800 -0.055 0.000 2.046 124 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 124 Q C 2.459 178.423 176.000 -0.060 0.000 0.975 124 Q CA 1.112 56.876 55.803 -0.064 0.000 0.836 124 Q CB -0.088 28.595 28.738 -0.091 0.000 0.896 124 Q HN 0.314 nan 8.270 nan 0.000 0.428 125 L N 0.697 121.881 121.223 -0.064 0.000 2.051 125 L HA -0.273 4.068 4.340 0.002 0.000 0.214 125 L C 2.426 179.290 176.870 -0.011 0.000 1.076 125 L CA 1.677 56.493 54.840 -0.038 0.000 0.758 125 L CB -0.473 41.581 42.059 -0.008 0.000 0.890 125 L HN 0.234 nan 8.230 nan 0.000 0.433 126 K N -0.196 120.197 120.400 -0.011 0.000 2.280 126 K HA -0.122 4.199 4.320 0.002 0.000 0.202 126 K C 2.023 178.618 176.600 -0.008 0.000 1.047 126 K CA 1.541 57.825 56.287 -0.005 0.000 0.942 126 K CB -0.142 32.354 32.500 -0.006 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 S N -0.938 114.752 115.700 -0.016 0.000 2.593 127 S HA 0.145 4.616 4.470 0.002 0.000 0.217 127 S C 1.350 175.942 174.600 -0.013 0.000 0.966 127 S CA 0.281 58.471 58.200 -0.016 0.000 0.914 127 S CB 0.484 63.670 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.020 108.773 108.800 -0.011 0.000 2.175 128 G HA2 -0.198 3.763 3.960 0.002 0.000 0.244 128 G HA3 -0.198 3.763 3.960 0.002 0.000 0.244 128 G C 0.145 175.039 174.900 -0.011 0.000 0.982 128 G CA 0.191 45.290 45.100 -0.003 0.000 0.641 128 G HN 0.650 nan 8.290 nan 0.000 0.527 129 T N 0.185 114.718 114.554 -0.034 0.000 2.932 129 T HA 0.796 5.147 4.350 0.002 0.000 0.289 129 T C -0.213 174.420 174.700 -0.113 0.000 1.039 129 T CA 0.364 62.431 62.100 -0.054 0.000 1.024 129 T CB 2.015 70.853 68.868 -0.050 0.000 1.090 129 T HN 1.485 nan 8.240 nan 0.000 0.496 130 A N 1.572 124.296 122.820 -0.159 0.000 2.357 130 A HA 0.691 5.012 4.320 0.002 0.000 0.295 130 A C -0.375 177.043 177.584 -0.277 0.000 1.121 130 A CA -0.665 51.179 52.037 -0.322 0.000 0.742 130 A CB 1.018 19.679 19.000 -0.565 0.000 1.181 130 A HN 0.623 nan 8.150 nan 0.000 0.454 131 S N 1.209 116.763 115.700 -0.244 0.000 2.433 131 S HA 0.549 5.020 4.470 0.002 0.000 0.310 131 S C -0.256 174.250 174.600 -0.155 0.000 1.097 131 S CA -0.465 57.631 58.200 -0.174 0.000 1.103 131 S CB 1.276 64.414 63.200 -0.103 0.000 0.992 131 S HN 0.615 nan 8.310 nan 0.000 0.469 132 V N 4.313 124.127 119.914 -0.166 0.000 2.370 132 V HA 0.551 4.672 4.120 0.002 0.000 0.283 132 V C 0.072 176.249 176.094 0.138 0.000 1.023 132 V CA -0.822 61.468 62.300 -0.018 0.000 0.857 132 V CB 1.201 32.969 31.823 -0.093 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.170 122.325 119.914 0.403 0.000 2.581 133 V HA 0.765 4.886 4.120 0.002 0.000 0.303 133 V C -0.345 176.171 176.094 0.703 0.000 1.041 133 V CA -0.602 62.022 62.300 0.539 0.000 0.907 133 V CB 1.455 33.498 31.823 0.367 0.000 0.994 133 V HN 0.958 nan 8.190 nan 0.000 0.442 134 c N 6.305 125.266 118.600 0.602 0.000 2.408 134 c HA 0.846 5.417 4.570 0.002 0.000 0.321 134 c C -0.613 173.643 174.090 0.277 0.000 1.245 134 c CA -0.486 56.020 56.329 0.296 0.000 1.523 134 c CB 0.619 43.057 42.510 -0.119 0.000 2.178 134 c HN 1.149 nan 8.230 nan 0.000 0.488 135 L N 6.374 127.762 121.223 0.274 0.000 2.341 135 L HA 0.816 5.157 4.340 0.002 0.000 0.278 135 L C -1.445 175.579 176.870 0.258 0.000 1.005 135 L CA -0.184 54.843 54.840 0.312 0.000 0.818 135 L CB 1.495 43.816 42.059 0.436 0.000 1.259 135 L HN 0.575 nan 8.230 nan 0.000 0.418 136 L N 5.596 126.959 121.223 0.234 0.000 2.318 136 L HA 0.507 4.848 4.340 0.002 0.000 0.277 136 L C -0.147 176.963 176.870 0.400 0.000 1.008 136 L CA 0.039 54.999 54.840 0.200 0.000 0.846 136 L CB 1.015 43.075 42.059 0.001 0.000 1.220 136 L HN 0.671 nan 8.230 nan 0.000 0.423 137 N N 3.116 122.040 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.609 175.067 175.510 0.276 0.000 1.051 137 N CA -0.427 52.818 53.050 0.325 0.000 0.917 137 N CB 0.896 39.577 38.487 0.324 0.000 1.164 137 N HN 0.515 nan 8.380 nan 0.000 0.484 138 N N 2.140 120.926 118.700 0.143 0.000 2.650 138 N HA -0.226 4.515 4.740 0.002 0.000 0.272 138 N C -1.104 174.468 175.510 0.104 0.000 1.058 138 N CA 1.010 54.086 53.050 0.043 0.000 0.765 138 N CB -1.488 37.029 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.432 118.566 119.950 0.080 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.281 175.679 175.800 0.266 0.000 1.066 139 F CA -1.413 56.606 58.000 0.032 0.000 1.002 139 F CB 1.357 40.222 39.000 -0.224 0.000 1.319 139 F HN 0.060 nan 8.300 nan 0.000 0.495 140 Y N 1.107 121.654 120.300 0.410 0.000 2.465 140 Y HA 0.381 4.932 4.550 0.002 0.000 0.323 140 Y C -2.975 173.223 175.900 0.496 0.000 1.191 140 Y CA -1.925 56.421 58.100 0.410 0.000 1.082 140 Y CB 2.089 40.661 38.460 0.186 0.000 1.334 140 Y HN 0.560 nan 8.280 nan 0.000 0.449 141 P HA 0.128 nan 4.420 nan 0.000 0.274 141 P C 0.155 177.415 177.300 -0.067 0.000 1.260 141 P CA -0.026 62.641 63.100 -0.722 0.000 0.793 141 P CB 1.112 32.503 31.700 -0.514 0.000 1.048 142 R N 0.242 120.589 120.500 -0.255 0.000 2.105 142 R HA -0.105 4.236 4.340 0.002 0.000 0.239 142 R C 0.705 177.057 176.300 0.088 0.000 1.135 142 R CA 1.087 57.048 56.100 -0.231 0.000 0.967 142 R CB -0.224 29.586 30.300 -0.816 0.000 0.861 142 R HN 0.541 nan 8.270 nan 0.000 0.442 143 E N 0.944 121.126 120.200 -0.029 0.000 2.366 143 E HA 0.267 4.618 4.350 0.002 0.000 0.266 143 E C -0.951 175.640 176.600 -0.014 0.000 1.015 143 E CA 0.295 56.676 56.400 -0.032 0.000 0.906 143 E CB 1.218 30.862 29.700 -0.092 0.000 0.979 143 E HN 0.330 nan 8.360 nan 0.000 0.443 144 A N 3.045 125.848 122.820 -0.028 0.000 2.594 144 A HA 0.584 4.905 4.320 0.002 0.000 0.295 144 A C -1.050 176.477 177.584 -0.095 0.000 1.071 144 A CA -0.954 51.019 52.037 -0.107 0.000 0.685 144 A CB 1.752 20.523 19.000 -0.382 0.000 1.285 144 A HN 0.592 nan 8.150 nan 0.000 0.405 145 K N 1.306 121.643 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.995 4.320 0.002 0.000 0.252 145 K C -1.897 174.634 176.600 -0.115 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.014 34.475 32.500 -0.065 0.000 1.161 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 3.765 123.613 119.914 -0.110 0.000 2.417 146 V HA 0.331 4.452 4.120 0.002 0.000 0.291 146 V C -0.880 175.122 176.094 -0.152 0.000 1.024 146 V CA -0.614 61.579 62.300 -0.180 0.000 0.861 146 V CB 1.449 33.158 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.929 123.607 119.800 -0.203 0.000 2.309 147 Q HA 0.421 4.763 4.340 0.002 0.000 0.270 147 Q C -1.642 174.282 176.000 -0.127 0.000 1.023 147 Q CA -0.276 55.466 55.803 -0.103 0.000 0.758 147 Q CB 1.246 29.946 28.738 -0.062 0.000 1.247 147 Q HN 0.643 nan 8.270 nan 0.000 0.455 148 W N 3.607 124.905 121.300 -0.004 0.000 2.315 148 W HA 0.505 5.165 4.660 0.001 0.000 0.316 148 W C 0.032 176.525 176.519 -0.042 0.000 1.211 148 W CA -0.375 56.968 57.345 -0.004 0.000 1.201 148 W CB 1.152 30.627 29.460 0.025 0.000 1.184 148 W HN 0.333 nan 8.180 nan 0.000 0.544 149 K N 2.253 122.779 120.400 0.210 0.000 2.443 149 K HA 0.594 4.915 4.320 0.002 0.000 0.252 149 K C -1.502 175.061 176.600 -0.062 0.000 0.933 149 K CA -1.028 55.281 56.287 0.037 0.000 0.792 149 K CB 2.525 35.014 32.500 -0.018 0.000 1.185 149 K HN 0.129 nan 8.250 nan 0.000 0.425 150 V N 2.783 122.575 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.372 175.498 176.094 -0.374 0.000 1.018 150 V CA -0.721 61.300 62.300 -0.465 0.000 0.842 150 V CB 1.389 32.854 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.589 124.793 120.400 -0.326 0.000 2.702 151 D HA -0.214 4.427 4.640 0.002 0.000 0.233 151 D C 1.038 177.258 176.300 -0.133 0.000 1.164 151 D CA 1.248 55.140 54.000 -0.180 0.000 0.638 151 D CB -0.719 40.012 40.800 -0.115 0.000 1.041 151 D HN 0.855 nan 8.370 nan 0.000 0.422 152 N N -3.144 115.481 118.700 -0.126 0.000 2.900 152 N HA -0.237 4.504 4.740 0.002 0.000 0.240 152 N C 0.213 175.675 175.510 -0.080 0.000 0.953 152 N CA 1.407 54.406 53.050 -0.086 0.000 0.950 152 N CB -1.216 37.234 38.487 -0.062 0.000 1.102 152 N HN 0.579 nan 8.380 nan 0.000 0.593 153 A N 0.657 123.412 122.820 -0.110 0.000 2.328 153 A HA 0.538 4.859 4.320 0.002 0.000 0.284 153 A C 0.429 177.973 177.584 -0.066 0.000 1.160 153 A CA -0.387 51.596 52.037 -0.090 0.000 0.818 153 A CB 0.604 19.532 19.000 -0.121 0.000 1.087 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.360 123.563 121.223 -0.034 0.000 2.410 154 L HA 0.170 4.511 4.340 0.002 0.000 0.273 154 L C 0.175 177.051 176.870 0.009 0.000 1.144 154 L CA 0.559 55.397 54.840 -0.004 0.000 0.863 154 L CB 0.499 42.557 42.059 -0.002 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 2.994 122.826 119.800 0.053 0.000 2.230 155 Q HA 0.515 4.856 4.340 0.002 0.000 0.248 155 Q C -0.658 175.383 176.000 0.068 0.000 0.915 155 Q CA -0.219 55.617 55.803 0.055 0.000 0.900 155 Q CB 1.774 30.567 28.738 0.092 0.000 1.229 155 Q HN 0.652 nan 8.270 nan 0.000 0.439 156 S N -0.877 114.849 115.700 0.042 0.000 2.543 156 S HA 0.544 5.015 4.470 0.002 0.000 0.271 156 S C 0.225 174.845 174.600 0.032 0.000 1.148 156 S CA 0.422 58.649 58.200 0.046 0.000 0.914 156 S CB 0.978 64.198 63.200 0.032 0.000 1.096 156 S HN 0.887 nan 8.310 nan 0.000 0.471 157 G N 3.842 112.665 108.800 0.039 0.000 2.184 157 G HA2 -0.270 3.691 3.960 0.002 0.000 0.264 157 G HA3 -0.270 3.691 3.960 0.002 0.000 0.264 157 G C 0.161 175.072 174.900 0.018 0.000 0.975 157 G CA 0.645 45.762 45.100 0.028 0.000 0.642 157 G HN 1.239 nan 8.290 nan 0.000 0.536 158 N N -0.811 117.895 118.700 0.010 0.000 2.291 158 N HA 0.394 5.135 4.740 0.002 0.000 0.244 158 N C 0.255 175.735 175.510 -0.050 0.000 1.216 158 N CA 0.237 53.275 53.050 -0.020 0.000 0.879 158 N CB 0.843 39.309 38.487 -0.036 0.000 1.167 158 N HN 0.641 nan 8.380 nan 0.000 0.515 159 S N -0.278 115.425 115.700 0.005 0.000 2.595 159 S HA 0.477 4.948 4.470 0.002 0.000 0.281 159 S C -1.210 173.443 174.600 0.087 0.000 1.117 159 S CA -0.650 57.570 58.200 0.033 0.000 0.873 159 S CB 2.704 65.988 63.200 0.141 0.000 1.108 159 S HN 0.191 nan 8.310 nan 0.000 0.477 160 Q N 0.335 120.201 119.800 0.111 0.000 2.379 160 Q HA 0.506 4.847 4.340 0.002 0.000 0.278 160 Q C -1.542 174.542 176.000 0.140 0.000 1.068 160 Q CA -0.656 55.210 55.803 0.105 0.000 0.816 160 Q CB 2.736 31.515 28.738 0.068 0.000 1.387 160 Q HN 0.900 nan 8.270 nan 0.000 0.413 161 E N -0.130 120.145 120.200 0.125 0.000 2.393 161 E HA 0.763 5.114 4.350 0.002 0.000 0.273 161 E C -1.303 175.362 176.600 0.108 0.000 0.918 161 E CA -0.844 55.637 56.400 0.135 0.000 0.773 161 E CB 2.112 31.896 29.700 0.141 0.000 1.275 161 E HN 0.503 nan 8.360 nan 0.000 0.451 162 S N 0.413 116.182 115.700 0.115 0.000 2.564 162 S HA 0.678 5.149 4.470 0.002 0.000 0.274 162 S C -0.975 173.699 174.600 0.124 0.000 1.124 162 S CA -0.766 57.495 58.200 0.101 0.000 0.869 162 S CB 1.663 64.913 63.200 0.084 0.000 1.105 162 S HN 0.408 nan 8.310 nan 0.000 0.472 163 V N 2.259 122.243 119.914 0.117 0.000 2.604 163 V HA 0.633 4.754 4.120 0.002 0.000 0.305 163 V C 0.706 176.880 176.094 0.133 0.000 1.043 163 V CA -0.566 61.819 62.300 0.143 0.000 0.888 163 V CB 1.804 33.700 31.823 0.121 0.000 0.995 163 V HN 1.173 nan 8.190 nan 0.000 0.429 164 T N 1.133 115.772 114.554 0.143 0.000 2.766 164 T HA 0.369 4.721 4.350 0.002 0.000 0.295 164 T C 0.041 174.847 174.700 0.178 0.000 1.024 164 T CA -0.577 61.594 62.100 0.119 0.000 1.018 164 T CB 0.794 69.706 68.868 0.073 0.000 1.002 164 T HN 0.674 nan 8.240 nan 0.000 0.532 165 E N 0.405 120.679 120.200 0.122 0.000 2.374 165 E HA 0.085 4.436 4.350 0.002 0.000 0.260 165 E C 0.195 176.816 176.600 0.035 0.000 1.101 165 E CA -0.489 55.998 56.400 0.146 0.000 0.907 165 E CB 0.581 30.330 29.700 0.082 0.000 1.014 165 E HN 0.634 nan 8.360 nan 0.000 0.427 166 Q N 1.990 121.764 119.800 -0.044 0.000 2.283 166 Q HA -0.136 4.205 4.340 0.002 0.000 0.301 166 Q C -0.340 175.474 176.000 -0.310 0.000 1.063 166 Q CA 0.331 55.809 55.803 -0.542 0.000 0.952 166 Q CB 0.465 28.952 28.738 -0.419 0.000 1.166 166 Q HN 0.395 nan 8.270 nan 0.000 0.381 167 D N 1.873 122.068 120.400 -0.342 0.000 2.390 167 D HA -0.044 4.597 4.640 0.002 0.000 0.249 167 D C 0.679 176.872 176.300 -0.179 0.000 1.144 167 D CA 0.372 54.252 54.000 -0.201 0.000 0.880 167 D CB 0.994 41.686 40.800 -0.179 0.000 1.182 167 D HN 0.736 nan 8.370 nan 0.000 0.451 168 S N 3.387 119.013 115.700 -0.124 0.000 2.474 168 S HA -0.155 4.316 4.470 0.002 0.000 0.235 168 S C 1.523 176.058 174.600 -0.110 0.000 0.997 168 S CA 0.746 58.880 58.200 -0.111 0.000 0.949 168 S CB 0.211 63.369 63.200 -0.070 0.000 0.766 168 S HN 0.588 nan 8.310 nan 0.000 0.517 169 K N 0.624 120.962 120.400 -0.104 0.000 2.240 169 K HA 0.137 4.458 4.320 0.002 0.000 0.202 169 K C 1.120 177.654 176.600 -0.111 0.000 1.053 169 K CA 0.847 57.079 56.287 -0.092 0.000 0.973 169 K CB 0.054 32.514 32.500 -0.067 0.000 0.924 169 K HN 0.185 nan 8.250 nan 0.000 0.477 170 D N 0.186 120.512 120.400 -0.123 0.000 2.137 170 D HA 0.013 4.654 4.640 0.002 0.000 0.202 170 D C 0.168 176.354 176.300 -0.190 0.000 0.970 170 D CA 1.190 55.109 54.000 -0.134 0.000 0.837 170 D CB 0.296 41.020 40.800 -0.127 0.000 0.981 170 D HN 0.102 nan 8.370 nan 0.000 0.475 171 S N -1.505 114.052 115.700 -0.238 0.000 3.361 171 S HA -0.172 4.299 4.470 0.002 0.000 0.288 171 S C 0.504 174.909 174.600 -0.326 0.000 1.269 171 S CA 0.913 58.923 58.200 -0.315 0.000 0.976 171 S CB -2.205 60.782 63.200 -0.356 0.000 1.162 171 S HN 0.573 nan 8.310 nan 0.000 0.643 172 T N -1.179 113.199 114.554 -0.293 0.000 2.923 172 T HA 0.779 5.130 4.350 0.002 0.000 0.281 172 T C -0.333 174.047 174.700 -0.533 0.000 0.995 172 T CA -0.582 61.373 62.100 -0.242 0.000 0.985 172 T CB 1.187 69.978 68.868 -0.128 0.000 1.114 172 T HN 0.179 nan 8.240 nan 0.000 0.548 173 Y N -0.838 119.217 120.300 -0.408 0.000 2.598 173 Y HA 0.670 5.220 4.550 0.002 0.000 0.340 173 Y C 0.437 175.900 175.900 -0.728 0.000 1.038 173 Y CA -0.915 56.863 58.100 -0.537 0.000 1.100 173 Y CB 2.620 40.694 38.460 -0.642 0.000 1.281 173 Y HN 0.756 nan 8.280 nan 0.000 0.488 174 S N 1.555 117.165 115.700 -0.150 0.000 2.570 174 S HA 0.705 5.176 4.470 0.002 0.000 0.286 174 S C -1.778 172.997 174.600 0.291 0.000 1.099 174 S CA -0.772 57.486 58.200 0.098 0.000 0.913 174 S CB 1.833 65.096 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.703 123.199 121.223 0.455 0.000 2.436 175 L HA 0.755 5.096 4.340 0.002 0.000 0.268 175 L C -0.876 176.144 176.870 0.249 0.000 0.974 175 L CA -0.150 54.896 54.840 0.345 0.000 0.826 175 L CB 2.028 44.326 42.059 0.398 0.000 1.291 175 L HN 0.653 nan 8.230 nan 0.000 0.406 176 S N 2.573 118.395 115.700 0.204 0.000 2.449 176 S HA 0.624 5.095 4.470 0.002 0.000 0.310 176 S C -0.900 173.824 174.600 0.207 0.000 1.096 176 S CA -0.381 57.940 58.200 0.203 0.000 1.095 176 S CB 1.371 64.671 63.200 0.167 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.640 119.497 115.700 0.261 0.000 2.519 177 S HA 0.620 5.091 4.470 0.002 0.000 0.309 177 S C -0.782 174.104 174.600 0.477 0.000 1.100 177 S CA -0.443 57.960 58.200 0.338 0.000 1.059 177 S CB 1.135 64.543 63.200 0.347 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.441 120.186 114.554 0.319 0.000 2.758 178 T HA 0.419 4.770 4.350 0.002 0.000 0.285 178 T C -0.576 174.106 174.700 -0.029 0.000 0.981 178 T CA -0.364 61.842 62.100 0.177 0.000 0.965 178 T CB 0.801 69.718 68.868 0.082 0.000 0.927 178 T HN 0.588 nan 8.240 nan 0.000 0.448 179 L N 4.377 125.352 121.223 -0.413 0.000 2.275 179 L HA 0.575 4.916 4.340 0.002 0.000 0.288 179 L C -0.228 176.426 176.870 -0.360 0.000 1.046 179 L CA 0.281 54.688 54.840 -0.722 0.000 0.805 179 L CB 0.952 42.038 42.059 -1.621 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.608 121.032 114.554 -0.217 0.000 2.792 180 T HA 0.707 5.058 4.350 0.002 0.000 0.280 180 T C -0.496 174.155 174.700 -0.081 0.000 0.990 180 T CA -0.372 61.648 62.100 -0.132 0.000 0.960 180 T CB 0.956 69.775 68.868 -0.081 0.000 0.939 180 T HN 0.487 nan 8.240 nan 0.000 0.439 181 L N 1.720 122.909 121.223 -0.056 0.000 2.415 181 L HA 0.598 4.939 4.340 0.002 0.000 0.256 181 L C 0.515 177.398 176.870 0.022 0.000 1.010 181 L CA -1.289 53.563 54.840 0.019 0.000 0.826 181 L CB 2.313 44.444 42.059 0.120 0.000 1.405 181 L HN 0.716 nan 8.230 nan 0.000 0.410 182 S N -0.340 115.391 115.700 0.052 0.000 2.584 182 S HA 0.080 4.551 4.470 0.002 0.000 0.270 182 S C 0.850 175.502 174.600 0.086 0.000 1.346 182 S CA -0.307 57.921 58.200 0.047 0.000 1.018 182 S CB 1.201 64.430 63.200 0.050 0.000 0.899 182 S HN 0.796 nan 8.310 nan 0.000 0.542 183 K N 1.267 121.706 120.400 0.064 0.000 2.063 183 K HA -0.173 4.148 4.320 0.002 0.000 0.208 183 K C 2.224 178.913 176.600 0.148 0.000 1.048 183 K CA 1.419 57.771 56.287 0.108 0.000 0.928 183 K CB -0.939 31.600 32.500 0.065 0.000 0.713 183 K HN 0.777 nan 8.250 nan 0.000 0.442 184 A N 1.802 124.677 122.820 0.091 0.000 1.859 184 A HA -0.237 4.084 4.320 0.002 0.000 0.217 184 A C 1.813 179.444 177.584 0.078 0.000 1.198 184 A CA 2.212 54.290 52.037 0.068 0.000 0.629 184 A CB -0.858 18.167 19.000 0.042 0.000 0.830 184 A HN 0.442 nan 8.150 nan 0.000 0.446 185 D N -1.893 118.577 120.400 0.117 0.000 2.123 185 D HA -0.160 4.482 4.640 0.002 0.000 0.196 185 D C 1.684 178.139 176.300 0.257 0.000 0.992 185 D CA 1.536 55.634 54.000 0.163 0.000 0.833 185 D CB -0.487 40.442 40.800 0.214 0.000 0.954 185 D HN 0.557 nan 8.370 nan 0.000 0.455 186 Y N 2.208 122.602 120.300 0.157 0.000 2.114 186 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 186 Y C 1.932 177.944 175.900 0.187 0.000 1.165 186 Y CA 1.608 59.834 58.100 0.209 0.000 1.148 186 Y CB -0.129 38.360 38.460 0.049 0.000 0.972 186 Y HN -0.055 nan 8.280 nan 0.000 0.504 187 E N 0.288 120.500 120.200 0.020 0.000 2.338 187 E HA -0.160 4.191 4.350 0.002 0.000 0.197 187 E C 1.517 178.018 176.600 -0.166 0.000 1.007 187 E CA 1.035 57.371 56.400 -0.108 0.000 0.849 187 E CB -0.239 29.452 29.700 -0.015 0.000 0.774 187 E HN 0.583 nan 8.360 nan 0.000 0.506 188 K N 0.337 120.581 120.400 -0.260 0.000 2.505 188 K HA 0.065 4.386 4.320 0.002 0.000 0.192 188 K C -0.037 176.108 176.600 -0.759 0.000 1.025 188 K CA 0.245 56.239 56.287 -0.487 0.000 1.086 188 K CB 0.154 32.317 32.500 -0.562 0.000 0.840 188 K HN 0.220 nan 8.250 nan 0.000 0.514 189 H N -1.260 117.791 119.070 -0.032 0.000 2.977 189 H HA 0.156 4.713 4.556 0.002 0.000 0.350 189 H C 0.445 175.747 175.328 -0.044 0.000 1.238 189 H CA -0.969 55.034 56.048 -0.075 0.000 1.124 189 H CB 1.571 31.228 29.762 -0.175 0.000 1.866 189 H HN -0.153 nan 8.280 nan 0.000 0.550 190 K N -0.270 120.154 120.400 0.040 0.000 2.362 190 K HA 0.281 4.603 4.320 0.002 0.000 0.203 190 K C -0.459 176.151 176.600 0.016 0.000 1.198 190 K CA 0.146 56.463 56.287 0.049 0.000 0.908 190 K CB 0.577 33.090 32.500 0.021 0.000 1.236 190 K HN 0.143 nan 8.250 nan 0.000 0.487 191 V N 3.347 123.179 119.914 -0.137 0.000 2.353 191 V HA 0.222 4.343 4.120 0.002 0.000 0.264 191 V C -1.208 174.645 176.094 -0.402 0.000 1.049 191 V CA -0.482 61.706 62.300 -0.186 0.000 0.896 191 V CB -0.389 31.360 31.823 -0.125 0.000 1.025 191 V HN 0.128 nan 8.190 nan 0.000 0.475 192 Y N 3.419 123.470 120.300 -0.415 0.000 2.353 192 Y HA 0.520 5.071 4.550 0.001 0.000 0.340 192 Y C 0.636 176.398 175.900 -0.230 0.000 0.972 192 Y CA -0.546 57.333 58.100 -0.367 0.000 1.157 192 Y CB 1.189 39.230 38.460 -0.698 0.000 1.157 192 Y HN 0.641 nan 8.280 nan 0.000 0.495 193 E N 2.071 122.316 120.200 0.075 0.000 2.266 193 E HA 0.473 4.825 4.350 0.002 0.000 0.268 193 E C -1.433 175.183 176.600 0.027 0.000 0.879 193 E CA -0.997 55.432 56.400 0.048 0.000 0.762 193 E CB 2.370 32.051 29.700 -0.033 0.000 1.199 193 E HN 0.525 nan 8.360 nan 0.000 0.422 194 c N 2.976 121.462 118.600 -0.190 0.000 2.291 194 c HA 0.303 4.874 4.570 0.002 0.000 0.322 194 c C -0.162 173.728 174.090 -0.334 0.000 1.205 194 c CA -0.351 55.642 56.329 -0.559 0.000 1.495 194 c CB -0.380 41.696 42.510 -0.725 0.000 2.127 194 c HN 0.804 nan 8.230 nan 0.000 0.452 195 E N 4.206 124.230 120.200 -0.293 0.000 2.174 195 E HA 0.571 4.922 4.350 0.002 0.000 0.282 195 E C -1.192 175.285 176.600 -0.205 0.000 0.992 195 E CA -0.261 56.022 56.400 -0.195 0.000 0.803 195 E CB 1.390 31.010 29.700 -0.133 0.000 1.090 195 E HN 0.645 nan 8.360 nan 0.000 0.396 196 V N 4.006 123.816 119.914 -0.173 0.000 2.487 196 V HA 0.312 4.433 4.120 0.002 0.000 0.298 196 V C -0.255 175.768 176.094 -0.118 0.000 1.028 196 V CA -0.668 61.531 62.300 -0.168 0.000 0.860 196 V CB 2.020 33.725 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.736 119.229 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.869 173.816 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.725 62.100 -0.061 0.000 0.994 197 T CB 0.799 69.629 68.868 -0.064 0.000 0.960 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.384 120.383 119.070 -0.119 0.000 3.068 198 H HA 0.191 4.749 4.556 0.002 0.000 0.342 198 H C 0.432 175.726 175.328 -0.057 0.000 1.284 198 H CA -0.444 55.535 56.048 -0.115 0.000 1.181 198 H CB 1.945 31.607 29.762 -0.168 0.000 1.898 198 H HN 0.680 nan 8.280 nan 0.000 0.540 199 Q N 2.158 121.630 119.800 -0.545 0.000 2.135 199 Q HA -0.070 4.271 4.340 0.002 0.000 0.204 199 Q C 1.368 177.409 176.000 0.069 0.000 0.981 199 Q CA 1.974 57.647 55.803 -0.216 0.000 0.856 199 Q CB -0.248 28.318 28.738 -0.287 0.000 0.902 199 Q HN 0.790 nan 8.270 nan 0.000 0.425 200 G N 0.018 109.065 108.800 0.412 0.000 2.848 200 G HA2 0.110 4.071 3.960 0.002 0.000 0.208 200 G HA3 0.110 4.071 3.960 0.002 0.000 0.208 200 G C 0.157 175.151 174.900 0.156 0.000 1.152 200 G CA -0.158 45.112 45.100 0.285 0.000 0.789 200 G HN 0.166 nan 8.290 nan 0.000 0.531 201 L N 0.860 122.164 121.223 0.135 0.000 2.305 201 L HA 0.250 4.591 4.340 0.002 0.000 0.284 201 L C 1.830 178.716 176.870 0.026 0.000 1.013 201 L CA -0.519 54.352 54.840 0.051 0.000 0.819 201 L CB 1.880 43.952 42.059 0.023 0.000 1.227 201 L HN 0.171 nan 8.230 nan 0.000 0.417 202 S N 2.595 118.303 115.700 0.013 0.000 2.372 202 S HA -0.135 4.336 4.470 0.002 0.000 0.227 202 S C 0.789 175.386 174.600 -0.006 0.000 1.044 202 S CA 1.639 59.841 58.200 0.004 0.000 1.050 202 S CB 0.080 63.280 63.200 -0.000 0.000 0.901 202 S HN 0.815 nan 8.310 nan 0.000 0.447 203 S N -0.420 115.273 115.700 -0.013 0.000 2.638 203 S HA 0.725 5.196 4.470 0.002 0.000 0.274 203 S C -3.360 171.222 174.600 -0.030 0.000 1.157 203 S CA -1.641 56.547 58.200 -0.021 0.000 0.826 203 S CB 0.988 64.175 63.200 -0.022 0.000 1.139 203 S HN 0.165 nan 8.310 nan 0.000 0.474 204 P HA 0.239 nan 4.420 nan 0.000 0.265 204 P C -0.853 176.408 177.300 -0.064 0.000 1.193 204 P CA -0.261 62.806 63.100 -0.054 0.000 0.765 204 P CB 0.460 32.126 31.700 -0.057 0.000 0.823 205 V N 3.807 123.672 119.914 -0.082 0.000 2.547 205 V HA 0.500 4.621 4.120 0.002 0.000 0.299 205 V C -0.491 175.538 176.094 -0.109 0.000 1.040 205 V CA 0.002 62.247 62.300 -0.092 0.000 0.913 205 V CB 1.779 33.538 31.823 -0.106 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 T N 6.902 121.398 114.554 -0.097 0.000 2.824 206 T HA 0.582 4.933 4.350 0.002 0.000 0.282 206 T C -0.979 173.666 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.324 62.100 -0.101 0.000 0.967 206 T CB 1.236 70.056 68.868 -0.079 0.000 0.960 206 T HN 0.626 nan 8.240 nan 0.000 0.441 207 K N 2.492 122.834 120.400 -0.098 0.000 2.292 207 K HA 0.790 5.111 4.320 0.002 0.000 0.257 207 K C -0.348 176.256 176.600 0.007 0.000 0.940 207 K CA -0.762 55.489 56.287 -0.060 0.000 0.811 207 K CB 1.847 34.289 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.909 116.650 115.700 0.068 0.000 2.656 208 S HA 0.843 5.314 4.470 0.002 0.000 0.273 208 S C -0.979 173.770 174.600 0.247 0.000 1.168 208 S CA -0.984 57.286 58.200 0.116 0.000 0.817 208 S CB 1.188 64.393 63.200 0.009 0.000 1.146 208 S HN 0.504 nan 8.310 nan 0.000 0.475 209 F N -1.004 119.034 119.950 0.146 0.000 2.668 209 F HA 0.810 5.338 4.527 0.001 0.000 0.309 209 F C -1.532 174.374 175.800 0.177 0.000 1.117 209 F CA -1.086 56.998 58.000 0.141 0.000 0.951 209 F CB 0.850 39.937 39.000 0.146 0.000 1.323 209 F HN 0.525 nan 8.300 nan 0.000 0.451 210 N N 1.442 120.340 118.700 0.329 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.974 174.757 175.510 0.369 0.000 1.006 210 N CA -0.870 52.312 53.050 0.219 0.000 0.923 210 N CB 1.504 40.073 38.487 0.137 0.000 1.140 210 N HN 0.713 nan 8.380 nan 0.000 0.488 211 R N 1.597 122.294 120.500 0.328 0.000 2.623 211 R HA 0.177 4.518 4.340 0.002 0.000 0.271 211 R C 0.888 177.284 176.300 0.159 0.000 1.043 211 R CA 1.116 57.389 56.100 0.289 0.000 1.083 211 R CB -0.045 30.260 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.475 111.364 108.800 0.147 0.000 2.228 212 G HA2 -0.384 3.577 3.960 0.002 0.000 0.270 212 G HA3 -0.384 3.577 3.960 0.002 0.000 0.270 212 G C 0.117 175.069 174.900 0.087 0.000 0.976 212 G CA 0.734 45.889 45.100 0.092 0.000 0.636 212 G HN 0.739 nan 8.290 nan 0.000 0.542 213 E N 0.317 120.585 120.200 0.113 0.000 2.417 213 E HA 0.416 4.767 4.350 0.002 0.000 0.261 213 E C 0.509 177.154 176.600 0.075 0.000 1.000 213 E CA 0.122 56.577 56.400 0.091 0.000 0.919 213 E CB 0.084 29.851 29.700 0.112 0.000 0.955 213 E HN 0.396 nan 8.360 nan 0.000 0.455 214 C N 0.000 119.331 119.300 0.051 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.042 59.018 0.041 0.000 1.963 214 C CB 0.000 27.761 27.740 0.034 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568