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 1u8m_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 0.852 122.034 121.223 -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 0.291 55.105 54.840 -0.044 0.000 0.878 2 L CB 0.356 42.401 42.059 -0.023 0.000 1.127 2 L HN 0.598 nan 8.230 nan 0.000 0.492 3 Q N 6.518 126.332 119.800 0.024 0.000 2.312 3 Q HA 0.464 4.806 4.340 0.002 0.000 0.263 3 Q C -1.131 174.901 176.000 0.053 0.000 0.995 3 Q CA -0.586 55.241 55.803 0.040 0.000 0.853 3 Q CB 2.622 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 -0.614 176.302 176.870 0.077 0.000 0.997 4 L CA -0.376 54.497 54.840 0.055 0.000 0.838 4 L CB 1.925 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 2.614 117.220 114.554 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 -0.483 61.674 62.100 0.096 0.000 0.955 5 T CB 1.460 70.378 68.868 0.083 0.000 0.930 5 T HN 0.463 nan 8.240 nan 0.000 0.451 6 Q N 1.627 121.506 119.800 0.132 0.000 2.230 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.248 6 Q C -0.526 175.558 176.000 0.140 0.000 0.915 6 Q CA -0.558 55.347 55.803 0.170 0.000 0.900 6 Q CB 1.276 30.131 28.738 0.194 0.000 1.229 6 Q HN 0.567 nan 8.270 nan 0.000 0.439 7 S N 2.289 118.078 115.700 0.148 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 0.092 0.000 1.129 7 S CA -1.036 57.225 58.200 0.102 0.000 0.931 7 S CB 1.916 65.167 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 0.561 177.898 177.300 0.063 0.000 1.272 8 P CA -0.588 62.545 63.100 0.055 0.000 0.819 8 P CB 0.900 32.623 31.700 0.039 0.000 1.122 9 S N -0.939 114.792 115.700 0.050 0.000 2.406 9 S HA 0.003 4.474 4.470 0.002 0.000 0.228 9 S C 1.043 175.668 174.600 0.040 0.000 1.020 9 S CA 0.599 58.828 58.200 0.048 0.000 0.965 9 S CB -0.463 62.759 63.200 0.036 0.000 0.798 9 S HN 0.581 nan 8.310 nan 0.000 0.488 10 S N -0.334 115.386 115.700 0.034 0.000 2.569 10 S HA 0.758 5.229 4.470 0.002 0.000 0.280 10 S C -1.471 173.160 174.600 0.052 0.000 1.111 10 S CA -0.893 57.329 58.200 0.038 0.000 0.887 10 S CB 1.690 64.890 63.200 -0.001 0.000 1.095 10 S HN 0.550 nan 8.310 nan 0.000 0.476 11 L N 3.057 124.331 121.223 0.085 0.000 2.526 11 L HA 0.679 5.020 4.340 0.002 0.000 0.263 11 L C -0.925 176.038 176.870 0.154 0.000 0.943 11 L CA -0.287 54.609 54.840 0.094 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 3.281 119.083 115.700 0.171 0.000 2.549 12 S HA 1.008 5.479 4.470 0.002 0.000 0.297 12 S C -0.359 174.370 174.600 0.216 0.000 1.115 12 S CA -0.072 58.282 58.200 0.257 0.000 1.059 12 S CB 2.061 65.473 63.200 0.354 0.000 1.046 12 S HN 1.078 nan 8.310 nan 0.000 0.506 13 A N 1.470 124.457 122.820 0.277 0.000 2.564 13 A HA 0.844 5.165 4.320 0.002 0.000 0.291 13 A C -0.758 177.020 177.584 0.323 0.000 1.102 13 A CA -0.896 51.280 52.037 0.231 0.000 0.660 13 A CB 0.952 20.045 19.000 0.155 0.000 1.283 13 A HN 0.880 nan 8.150 nan 0.000 0.430 14 S N -0.802 115.033 115.700 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 0.212 0.000 1.094 14 S CA -0.646 57.709 58.200 0.259 0.000 0.931 14 S CB 1.647 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 2.034 122.096 119.914 0.247 0.000 2.644 15 V HA 0.336 4.457 4.120 0.002 0.000 0.305 15 V C 1.524 177.636 176.094 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 3.561 112.344 108.800 -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 0.088 45.164 45.100 -0.040 0.000 0.623 16 G HN 0.686 nan 8.290 nan 0.000 0.514 17 D N -0.022 120.349 120.400 -0.048 0.000 2.371 17 D HA 0.493 5.134 4.640 0.002 0.000 0.242 17 D C 0.803 177.045 176.300 -0.098 0.000 1.218 17 D CA -0.071 53.897 54.000 -0.054 0.000 0.945 17 D CB 0.548 41.331 40.800 -0.029 0.000 1.137 17 D HN 0.472 nan 8.370 nan 0.000 0.464 18 R N 0.890 121.336 120.500 -0.090 0.000 2.295 18 R HA 0.537 4.878 4.340 0.002 0.000 0.324 18 R C -0.633 175.598 176.300 -0.114 0.000 0.968 18 R CA -0.541 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 0.285 120.762 120.570 -0.155 0.000 2.892 19 I HA 0.685 4.856 4.170 0.002 0.000 0.306 19 I C -0.953 175.058 176.117 -0.177 0.000 1.078 19 I CA -0.841 60.370 61.300 -0.147 0.000 1.032 19 I CB 2.666 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 2.113 116.577 114.554 -0.150 0.000 2.971 20 T HA 0.688 5.039 4.350 0.002 0.000 0.304 20 T C -0.820 173.792 174.700 -0.147 0.000 1.038 20 T CA -0.553 61.445 62.100 -0.170 0.000 1.007 20 T CB 1.490 70.287 68.868 -0.118 0.000 1.055 20 T HN 0.593 nan 8.240 nan 0.000 0.451 21 I N 2.802 123.246 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.471 176.581 176.117 -0.012 0.000 0.998 21 I CA -0.812 60.419 61.300 -0.116 0.000 1.137 21 I CB 2.335 40.222 38.000 -0.189 0.000 1.310 21 I HN 0.932 nan 8.210 nan 0.000 0.445 22 T N 3.723 118.374 114.554 0.162 0.000 2.908 22 T HA 0.572 4.923 4.350 0.002 0.000 0.290 22 T C -1.167 173.782 174.700 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 70.746 68.868 0.164 0.000 1.068 22 T HN 0.757 nan 8.240 nan 0.000 0.481 23 c N 4.901 123.779 118.600 0.464 0.000 2.481 23 c HA 0.814 5.385 4.570 0.002 0.000 0.324 23 c C -0.609 173.662 174.090 0.301 0.000 1.170 23 c CA -0.700 55.815 56.329 0.310 0.000 1.361 23 c CB 0.816 43.394 42.510 0.114 0.000 1.977 23 c HN 1.125 nan 8.230 nan 0.000 0.459 24 R N 4.595 125.219 120.500 0.206 0.000 2.494 24 R HA 0.773 5.114 4.340 0.002 0.000 0.305 24 R C -0.754 175.640 176.300 0.157 0.000 0.959 24 R CA -0.037 56.178 56.100 0.190 0.000 0.864 24 R CB 1.791 32.168 30.300 0.128 0.000 1.159 24 R HN 0.945 nan 8.270 nan 0.000 0.446 25 A N 2.105 125.035 122.820 0.184 0.000 2.312 25 A HA 0.327 4.648 4.320 0.002 0.000 0.328 25 A C 0.973 178.626 177.584 0.115 0.000 1.158 25 A CA -0.301 51.822 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 0.916 nan 8.150 nan 0.000 0.490 26 S N 1.041 116.792 115.700 0.086 0.000 2.447 26 S HA -0.016 4.455 4.470 0.002 0.000 0.233 26 S C 0.572 175.210 174.600 0.063 0.000 1.006 26 S CA 0.988 59.224 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 -0.352 119.509 119.800 0.102 0.000 2.456 27 Q HA 0.614 4.955 4.340 0.002 0.000 0.283 27 Q C -0.377 175.765 176.000 0.235 0.000 1.084 27 Q CA -0.711 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 -0.038 108.894 108.800 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 0.489 175.483 174.900 0.157 0.000 1.298 28 G CA -0.257 44.942 45.100 0.164 0.000 0.878 28 G HN 0.493 nan 8.290 nan 0.000 0.542 29 V N 0.469 120.419 119.914 0.060 0.000 3.085 29 V HA 0.320 4.441 4.120 0.002 0.000 0.345 29 V C 1.217 177.090 176.094 -0.369 0.000 1.397 29 V CA 0.642 62.848 62.300 -0.158 0.000 1.165 29 V CB -1.536 30.282 31.823 -0.008 0.000 1.153 29 V HN 1.520 nan 8.190 nan 0.000 0.495 30 T N -0.517 113.855 114.554 -0.303 0.000 14.090 30 T HA -0.385 3.966 4.350 0.002 0.000 0.418 30 T C 1.111 175.803 174.700 -0.014 0.000 1.441 30 T CA 2.276 64.241 62.100 -0.226 0.000 2.331 30 T CB -2.275 66.353 68.868 -0.400 0.000 2.757 30 T HN 1.906 nan 8.240 nan 0.000 0.287 31 S N 1.032 116.711 115.700 -0.035 0.000 2.572 31 S HA 0.625 5.096 4.470 0.002 0.000 0.228 31 S C 0.940 175.525 174.600 -0.025 0.000 0.963 31 S CA 0.318 58.558 58.200 0.065 0.000 0.939 31 S CB 0.097 63.315 63.200 0.029 0.000 0.804 31 S HN 1.567 nan 8.310 nan 0.000 0.480 32 A N 1.808 124.557 122.820 -0.117 0.000 3.037 32 A HA 0.666 4.987 4.320 0.002 0.000 0.272 32 A C -0.351 177.058 177.584 -0.291 0.000 1.723 32 A CA -0.369 51.567 52.037 -0.167 0.000 1.413 32 A CB -0.725 18.188 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.606 33 L N 1.228 122.253 121.223 -0.329 0.000 2.455 33 L HA 0.802 5.143 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 -0.217 54.304 54.840 -0.531 0.000 0.827 33 L CB 2.060 43.475 42.059 -1.073 0.000 1.317 33 L HN 0.468 nan 8.230 nan 0.000 0.407 34 A N 3.108 125.656 122.820 -0.452 0.000 2.401 34 A HA 0.809 5.130 4.320 0.002 0.000 0.310 34 A C -2.159 175.100 177.584 -0.542 0.000 1.075 34 A CA -0.423 51.381 52.037 -0.389 0.000 0.746 34 A CB 0.950 19.752 19.000 -0.330 0.000 1.277 34 A HN 0.703 nan 8.150 nan 0.000 0.425 35 W N 0.131 121.228 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.073 175.206 176.519 -0.401 0.000 1.052 35 W CA 0.106 57.338 57.345 -0.188 0.000 1.223 35 W CB 1.525 30.967 29.460 -0.031 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.843 121.391 120.300 0.414 0.000 2.545 36 Y HA 0.556 5.107 4.550 0.002 0.000 0.348 36 Y C -0.176 175.821 175.900 0.161 0.000 1.002 36 Y CA -1.703 56.541 58.100 0.239 0.000 1.039 36 Y CB 2.070 40.664 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.080 122.650 120.500 0.117 0.000 2.494 37 R HA 0.493 4.834 4.340 0.002 0.000 0.305 37 R C -1.537 174.697 176.300 -0.111 0.000 0.959 37 R CA -0.653 55.274 56.100 -0.288 0.000 0.864 37 R CB 1.632 31.746 30.300 -0.310 0.000 1.159 37 R HN 0.883 nan 8.270 nan 0.000 0.446 38 Q N 4.184 123.893 119.800 -0.152 0.000 2.310 38 Q HA 0.309 4.650 4.340 0.002 0.000 0.270 38 Q C -1.289 174.690 176.000 -0.034 0.000 1.025 38 Q CA -0.787 55.007 55.803 -0.017 0.000 0.772 38 Q CB 1.648 30.447 28.738 0.102 0.000 1.253 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 K N 3.854 124.252 120.400 -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 -1.860 54.442 56.287 0.025 0.000 0.916 39 K CB 0.699 33.222 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 0.576 177.898 177.300 0.037 0.000 1.187 40 P CA 1.026 64.157 63.100 0.050 0.000 0.766 40 P CB 0.377 32.114 31.700 0.061 0.000 0.820 41 G N 1.242 110.059 108.800 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 0.407 45.517 45.100 0.018 0.000 0.644 41 G HN 0.616 nan 8.290 nan 0.000 0.537 42 S N 0.925 116.632 115.700 0.012 0.000 2.677 42 S HA 0.783 5.255 4.470 0.002 0.000 0.304 42 S C -2.287 172.308 174.600 -0.008 0.000 1.108 42 S CA -0.810 57.394 58.200 0.005 0.000 0.944 42 S CB 2.728 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 -2.863 174.420 177.300 -0.028 0.000 1.252 43 P CA -1.587 61.489 63.100 -0.039 0.000 0.802 43 P CB -0.823 30.857 31.700 -0.035 0.000 1.035 44 P HA 0.164 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 63.260 63.100 -0.012 0.000 0.780 44 P CB 0.375 31.961 31.700 -0.190 0.000 0.898 45 Q N 1.919 121.818 119.800 0.166 0.000 2.340 45 Q HA 0.412 4.753 4.340 0.002 0.000 0.268 45 Q C -1.209 174.943 176.000 0.255 0.000 1.031 45 Q CA -1.107 54.795 55.803 0.165 0.000 0.804 45 Q CB 1.126 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 5.075 126.445 121.223 0.245 0.000 2.513 46 L HA 0.068 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 0.938 55.807 54.840 0.047 0.000 0.895 46 L CB 0.326 42.424 42.059 0.065 0.000 1.147 46 L HN 0.939 nan 8.230 nan 0.000 0.483 47 L N 5.174 126.322 121.223 -0.126 0.000 2.435 47 L HA 0.317 4.658 4.340 0.002 0.000 0.195 47 L C -0.064 176.783 176.870 -0.039 0.000 1.072 47 L CA -0.040 54.705 54.840 -0.158 0.000 0.833 47 L CB 0.108 41.999 42.059 -0.281 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N 0.135 120.709 120.570 0.008 0.000 2.533 48 I HA 0.269 4.440 4.170 0.002 0.000 0.290 48 I C -1.028 175.119 176.117 0.050 0.000 1.056 48 I CA -0.667 60.664 61.300 0.053 0.000 1.057 48 I CB 1.645 39.751 38.000 0.176 0.000 1.240 48 I HN 0.040 nan 8.210 nan 0.000 0.423 49 Y N 2.035 122.312 120.300 -0.037 0.000 2.549 49 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 49 Y C 0.328 176.206 175.900 -0.037 0.000 1.053 49 Y CA -1.285 56.771 58.100 -0.074 0.000 1.105 49 Y CB 0.912 39.331 38.460 -0.067 0.000 1.258 49 Y HN 0.674 nan 8.280 nan 0.000 0.478 50 D N 1.745 122.183 120.400 0.063 0.000 2.689 50 D HA -0.264 4.378 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 1.621 55.620 54.000 -0.003 0.000 0.656 50 D CB -1.121 39.703 40.800 0.040 0.000 1.050 50 D HN 1.636 nan 8.370 nan 0.000 0.426 51 A N -0.880 121.937 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.796 179.468 177.584 0.147 0.000 0.530 51 A CA 3.347 55.473 52.037 0.148 0.000 1.129 51 A CB -2.051 17.126 19.000 0.294 0.000 1.333 51 A HN 1.634 nan 8.150 nan 0.000 0.674 52 S N -2.409 113.290 115.700 -0.002 0.000 2.820 52 S HA 0.490 4.961 4.470 0.002 0.000 0.265 52 S C 0.246 174.755 174.600 -0.151 0.000 1.043 52 S CA 0.954 59.136 58.200 -0.029 0.000 1.245 52 S CB -0.008 63.185 63.200 -0.012 0.000 1.187 52 S HN 1.052 nan 8.310 nan 0.000 0.673 53 S N 2.544 118.024 115.700 -0.367 0.000 2.528 53 S HA 0.404 4.875 4.470 0.002 0.000 0.277 53 S C -0.259 174.078 174.600 -0.439 0.000 1.297 53 S CA -0.560 57.303 58.200 -0.562 0.000 1.052 53 S CB 0.814 63.287 63.200 -1.211 0.000 0.917 53 S HN 0.545 nan 8.310 nan 0.000 0.492 54 L N 3.099 124.216 121.223 -0.176 0.000 2.313 54 L HA 0.268 4.609 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 -0.405 54.423 54.840 -0.021 0.000 0.831 54 L CB 0.831 42.904 42.059 0.023 0.000 1.159 54 L HN 0.675 nan 8.230 nan 0.000 0.442 55 E N 3.421 123.724 120.200 0.173 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.197 176.492 176.600 0.147 0.000 1.024 55 E CA 0.055 56.610 56.400 0.259 0.000 0.903 55 E CB 0.993 30.800 29.700 0.179 0.000 0.963 55 E HN 0.521 nan 8.360 nan 0.000 0.432 56 S N 3.239 119.016 115.700 0.130 0.000 2.544 56 S HA 0.347 4.818 4.470 0.002 0.000 0.290 56 S C 1.038 175.675 174.600 0.063 0.000 1.276 56 S CA 0.814 59.064 58.200 0.083 0.000 1.075 56 S CB -0.497 62.739 63.200 0.060 0.000 0.849 56 S HN 1.108 nan 8.310 nan 0.000 0.494 57 G N 2.946 111.782 108.800 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 0.069 175.009 174.900 0.066 0.000 0.982 57 G CA 0.041 45.174 45.100 0.056 0.000 0.641 57 G HN 1.012 nan 8.290 nan 0.000 0.527 58 V N 3.389 123.348 119.914 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 60.987 62.300 0.090 0.000 0.938 58 V CB 1.395 33.242 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 0.849 178.270 177.300 0.201 0.000 1.195 59 P CA 0.059 63.279 63.100 0.199 0.000 0.768 59 P CB 0.630 32.446 31.700 0.193 0.000 0.838 60 S N 3.126 118.880 115.700 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 0.524 58.754 58.200 0.051 0.000 0.957 60 S CB -0.750 62.462 63.200 0.020 0.000 0.764 60 S HN 0.600 nan 8.310 nan 0.000 0.514 61 R N -0.113 120.334 120.500 -0.087 0.000 2.293 61 R HA 0.117 4.458 4.340 0.002 0.000 0.219 61 R C -0.358 175.754 176.300 -0.314 0.000 1.091 61 R CA 0.401 56.360 56.100 -0.234 0.000 1.004 61 R CB -0.671 29.408 30.300 -0.368 0.000 0.865 61 R HN 0.426 nan 8.270 nan 0.000 0.469 62 F N 1.036 120.952 119.950 -0.056 0.000 2.404 62 F HA 0.331 4.859 4.527 0.002 0.000 0.345 62 F C 0.443 176.191 175.800 -0.087 0.000 1.110 62 F CA -0.430 57.522 58.000 -0.080 0.000 1.130 62 F CB 1.811 40.787 39.000 -0.040 0.000 1.129 62 F HN -0.085 nan 8.300 nan 0.000 0.500 63 S N 1.975 117.707 115.700 0.053 0.000 2.540 63 S HA 0.834 5.305 4.470 0.002 0.000 0.275 63 S C -0.675 173.886 174.600 -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 1.594 110.378 108.800 -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 44.762 45.100 0.008 0.000 0.973 64 G HN 1.210 nan 8.290 nan 0.000 0.487 65 S N 0.089 115.850 115.700 0.103 0.000 2.685 65 S HA 0.961 5.432 4.470 0.002 0.000 0.282 65 S C 0.077 174.738 174.600 0.102 0.000 1.159 65 S CA 0.123 58.368 58.200 0.076 0.000 0.833 65 S CB 1.725 64.931 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.044 108.831 108.800 -0.021 0.000 2.612 66 G HA2 0.429 4.391 3.960 0.002 0.000 0.686 66 G HA3 0.429 4.391 3.960 0.002 0.000 0.686 66 G C -0.431 174.268 174.900 -0.334 0.000 1.274 66 G CA 0.062 45.025 45.100 -0.229 0.000 0.849 66 G HN 2.414 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 1.130 175.461 174.600 -0.448 0.000 1.156 67 S CA 0.718 58.679 58.200 -0.398 0.000 0.817 67 S CB 1.295 64.424 63.200 -0.118 0.000 1.122 67 S HN 3.180 nan 8.310 nan 0.000 0.466 68 G N 1.391 110.127 108.800 -0.107 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 1.389 46.458 45.100 -0.052 0.000 0.974 68 G HN 2.277 nan 8.290 nan 0.000 0.551 69 T N -1.574 112.952 114.554 -0.046 0.000 3.040 69 T HA 0.566 4.917 4.350 0.002 0.000 0.266 69 T C 0.353 175.079 174.700 0.043 0.000 1.005 69 T CA 1.237 63.391 62.100 0.090 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 0.227 120.253 120.200 -0.289 0.000 2.241 70 E HA 0.591 4.942 4.350 0.002 0.000 0.263 70 E C -1.787 174.509 176.600 -0.505 0.000 0.882 70 E CA -0.877 55.408 56.400 -0.192 0.000 0.769 70 E CB 1.184 30.823 29.700 -0.102 0.000 1.185 70 E HN 0.236 nan 8.360 nan 0.000 0.415 71 F N 1.203 121.234 119.950 0.134 0.000 2.588 71 F HA 0.595 5.123 4.527 0.002 0.000 0.314 71 F C 0.037 176.042 175.800 0.343 0.000 1.069 71 F CA -0.684 57.452 58.000 0.228 0.000 0.931 71 F CB 2.407 41.559 39.000 0.254 0.000 1.260 71 F HN 0.318 nan 8.300 nan 0.000 0.465 72 T N 0.133 114.959 114.554 0.453 0.000 2.933 72 T HA 0.722 5.073 4.350 0.002 0.000 0.305 72 T C -1.767 172.853 174.700 -0.134 0.000 1.092 72 T CA -0.717 61.487 62.100 0.175 0.000 1.008 72 T CB 1.784 70.672 68.868 0.035 0.000 1.102 72 T HN 0.642 nan 8.240 nan 0.000 0.469 73 L N 2.525 123.364 121.223 -0.639 0.000 2.333 73 L HA 0.830 5.171 4.340 0.002 0.000 0.280 73 L C -0.130 176.455 176.870 -0.475 0.000 1.004 73 L CA 0.052 54.355 54.840 -0.895 0.000 0.820 73 L CB 1.997 43.039 42.059 -1.695 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.845 119.218 114.554 -0.303 0.000 2.876 74 T HA 0.663 5.014 4.350 0.002 0.000 0.289 74 T C -0.613 173.948 174.700 -0.232 0.000 1.014 74 T CA -0.559 61.395 62.100 -0.243 0.000 0.986 74 T CB 0.829 69.594 68.868 -0.173 0.000 1.021 74 T HN 0.495 nan 8.240 nan 0.000 0.458 75 I N 4.506 124.904 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.569 177.505 176.117 -0.303 0.000 0.994 75 I CA -0.793 60.268 61.300 -0.398 0.000 1.158 75 I CB 2.116 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 2.857 118.391 115.700 -0.276 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 0.618 58.703 58.200 -0.191 0.000 0.970 76 S CB -0.009 63.100 63.200 -0.151 0.000 0.830 76 S HN 0.634 nan 8.310 nan 0.000 0.473 77 T N 2.734 117.161 114.554 -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 -0.212 0.000 1.161 77 T CA -0.549 61.450 62.100 -0.170 0.000 1.155 77 T CB 0.975 69.767 68.868 -0.126 0.000 1.060 77 T HN 0.233 nan 8.240 nan 0.000 0.513 78 L N 4.419 125.510 121.223 -0.220 0.000 2.601 78 L HA 0.158 4.499 4.340 0.002 0.000 0.277 78 L C 0.604 177.341 176.870 -0.222 0.000 1.219 78 L CA 0.935 55.610 54.840 -0.274 0.000 0.915 78 L CB 0.127 42.001 42.059 -0.308 0.000 1.160 78 L HN 0.403 nan 8.230 nan 0.000 0.494 79 R N 6.103 126.471 120.500 -0.220 0.000 2.758 79 R HA 0.384 4.725 4.340 0.002 0.000 0.265 79 R C -1.705 174.529 176.300 -0.108 0.000 1.016 79 R CA -1.776 54.258 56.100 -0.111 0.000 1.040 79 R CB 0.559 30.822 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 0.730 178.157 177.300 0.211 0.000 1.150 80 P CA 1.444 64.684 63.100 0.234 0.000 0.843 80 P CB 0.164 31.990 31.700 0.209 0.000 0.787 81 E N -0.267 120.003 120.200 0.117 0.000 2.472 81 E HA -0.150 4.201 4.350 0.002 0.000 0.200 81 E C 0.546 177.225 176.600 0.132 0.000 1.046 81 E CA 0.846 57.324 56.400 0.130 0.000 0.871 81 E CB -0.914 28.855 29.700 0.115 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.245 120.664 120.400 0.033 0.000 2.340 82 D HA 0.044 4.685 4.640 0.002 0.000 0.220 82 D C -0.417 175.918 176.300 0.059 0.000 1.039 82 D CA 0.055 54.108 54.000 0.088 0.000 0.866 82 D CB -0.262 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 1.420 121.484 119.950 0.190 0.000 2.466 83 F HA 0.443 4.971 4.527 0.002 0.000 0.363 83 F C 0.907 176.804 175.800 0.161 0.000 1.109 83 F CA -0.387 57.716 58.000 0.172 0.000 1.161 83 F CB 0.356 39.425 39.000 0.116 0.000 1.117 83 F HN -0.140 nan 8.300 nan 0.000 0.539 84 A N 1.828 124.844 122.820 0.328 0.000 2.428 84 A HA 0.706 5.027 4.320 0.002 0.000 0.304 84 A C -1.025 176.621 177.584 0.103 0.000 1.085 84 A CA -0.870 51.251 52.037 0.141 0.000 0.605 84 A CB 0.575 19.558 19.000 -0.028 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.841 115.345 114.554 -0.083 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.468 173.011 174.700 -0.368 0.000 0.991 85 T CA 0.211 62.242 62.100 -0.114 0.000 0.979 85 T CB 0.464 69.260 68.868 -0.119 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.581 121.825 120.300 -0.093 0.000 2.387 86 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 86 Y C -0.486 175.388 175.900 -0.044 0.000 1.067 86 Y CA -0.968 57.166 58.100 0.057 0.000 1.114 86 Y CB 1.238 39.790 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.988 121.565 120.300 0.462 0.000 2.499 87 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 87 Y C -0.170 175.958 175.900 0.381 0.000 0.987 87 Y CA -1.324 57.019 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 0.737 nan 8.280 nan 0.000 0.461 88 c N 0.984 119.711 118.600 0.211 0.000 2.399 88 c HA 0.822 5.394 4.570 0.002 0.000 0.348 88 c C -0.667 173.355 174.090 -0.113 0.000 1.183 88 c CA -0.757 55.334 56.329 -0.395 0.000 2.023 88 c CB 1.311 43.181 42.510 -1.067 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 -0.288 0.000 2.305 89 Q HA 0.336 4.677 4.340 0.002 0.000 0.271 89 Q C -1.411 174.318 176.000 -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 4.059 123.612 119.800 -0.413 0.000 2.241 90 Q HA 0.289 4.631 4.340 0.002 0.000 0.254 90 Q C -1.096 174.686 176.000 -0.364 0.000 0.917 90 Q CA -0.155 55.444 55.803 -0.340 0.000 0.919 90 Q CB 1.228 29.853 28.738 -0.188 0.000 1.237 90 Q HN 0.788 nan 8.270 nan 0.000 0.434 91 L N 3.703 124.685 121.223 -0.403 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.830 177.464 176.870 -0.394 0.000 1.260 91 L CA -0.007 54.432 54.840 -0.668 0.000 1.034 91 L CB 0.086 41.695 42.059 -0.750 0.000 1.413 91 L HN 0.684 nan 8.230 nan 0.000 0.594 92 H N 0.048 118.902 119.070 -0.360 0.000 2.431 92 H HA 0.273 4.830 4.556 0.002 0.000 0.295 92 H C -0.167 174.853 175.328 -0.513 0.000 1.038 92 H CA 0.784 56.558 56.048 -0.457 0.000 1.360 92 H CB 0.362 29.771 29.762 -0.589 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.687 119.166 119.950 -0.160 0.000 2.563 93 F HA 0.325 4.853 4.527 0.002 0.000 0.316 93 F C -0.858 174.874 175.800 -0.114 0.000 1.076 93 F CA -1.169 56.725 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 2.658 123.077 120.300 0.198 0.000 2.308 94 Y HA 0.352 4.903 4.550 0.002 0.000 0.329 94 Y C -1.637 174.292 175.900 0.048 0.000 1.111 94 Y CA -1.838 56.286 58.100 0.040 0.000 1.179 94 Y CB 0.575 39.001 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 -1.032 176.381 177.300 0.188 0.000 1.240 95 P CA -0.395 62.812 63.100 0.178 0.000 0.798 95 P CB 0.755 32.517 31.700 0.105 0.000 0.979 96 H N 0.492 119.606 119.070 0.074 0.000 3.563 96 H HA 0.075 4.632 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 -0.561 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.588 29.112 29.762 -0.104 0.000 1.796 96 H HN 0.396 nan 8.280 nan 0.000 0.652 97 T N 1.134 115.675 114.554 -0.020 0.000 2.934 97 T HA -0.091 4.260 4.350 0.002 0.000 0.321 97 T C 0.135 174.680 174.700 -0.258 0.000 1.080 97 T CA 0.361 62.425 62.100 -0.059 0.000 1.132 97 T CB 0.485 69.356 68.868 0.005 0.000 1.039 97 T HN 0.183 nan 8.240 nan 0.000 0.543 98 F N 0.221 120.176 119.950 0.010 0.000 2.492 98 F HA 0.590 5.118 4.527 0.002 0.000 0.327 98 F C 1.144 176.977 175.800 0.056 0.000 1.079 98 F CA -0.781 57.223 58.000 0.007 0.000 0.967 98 F CB 1.434 40.398 39.000 -0.059 0.000 1.169 98 F HN 0.782 nan 8.300 nan 0.000 0.472 99 G N 0.257 109.229 108.800 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 0.973 176.072 174.900 0.333 0.000 1.236 99 G CA -0.249 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 -1.483 107.459 108.800 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 0.983 176.011 174.900 0.214 0.000 1.137 100 G CA 0.970 46.204 45.100 0.224 0.000 0.787 100 G HN 1.974 nan 8.290 nan 0.000 0.534 101 G N -1.424 107.456 108.800 0.133 0.000 2.719 101 G HA2 0.326 4.287 3.960 0.002 0.000 0.686 101 G HA3 0.326 4.287 3.960 0.002 0.000 0.686 101 G C -0.278 174.572 174.900 -0.083 0.000 1.201 101 G CA 0.011 44.948 45.100 -0.271 0.000 0.768 101 G HN 1.365 nan 8.290 nan 0.000 0.629 102 T N -0.932 113.587 114.554 -0.059 0.000 2.881 102 T HA 0.675 5.026 4.350 0.002 0.000 0.291 102 T C 0.051 174.807 174.700 0.092 0.000 0.990 102 T CA -0.399 61.735 62.100 0.056 0.000 0.976 102 T CB 1.629 70.567 68.868 0.116 0.000 0.970 102 T HN 1.044 nan 8.240 nan 0.000 0.438 103 R N 3.490 124.037 120.500 0.079 0.000 2.265 103 R HA 0.579 4.920 4.340 0.002 0.000 0.314 103 R C -1.303 175.109 176.300 0.186 0.000 1.053 103 R CA -0.485 55.687 56.100 0.120 0.000 0.931 103 R CB 0.714 31.058 30.300 0.074 0.000 1.024 103 R HN 0.575 nan 8.270 nan 0.000 0.457 104 V N 5.791 125.869 119.914 0.273 0.000 2.378 104 V HA 0.210 4.331 4.120 0.002 0.000 0.288 104 V C -0.540 175.813 176.094 0.433 0.000 1.016 104 V CA -0.588 61.895 62.300 0.305 0.000 0.840 104 V CB 1.436 33.428 31.823 0.282 0.000 0.994 104 V HN 0.951 nan 8.190 nan 0.000 0.431 105 D N 3.775 124.429 120.400 0.423 0.000 2.493 105 D HA 0.424 5.065 4.640 0.002 0.000 0.239 105 D C -0.447 175.998 176.300 0.242 0.000 1.049 105 D CA -0.803 53.427 54.000 0.383 0.000 1.008 105 D CB 1.927 42.955 40.800 0.379 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.956 120.734 119.914 -0.227 0.000 2.485 106 V HA 0.096 4.217 4.120 0.002 0.000 0.287 106 V C 1.153 177.175 176.094 -0.120 0.000 1.022 106 V CA -0.156 61.886 62.300 -0.429 0.000 1.067 106 V CB -0.330 31.112 31.823 -0.635 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.904 126.392 120.500 -0.019 0.000 2.594 107 R HA 0.560 4.901 4.340 0.002 0.000 0.272 107 R C 0.129 176.251 176.300 -0.297 0.000 1.074 107 R CA -0.297 55.775 56.100 -0.046 0.000 1.105 107 R CB 0.603 30.947 30.300 0.072 0.000 1.008 107 R HN 0.936 nan 8.270 nan 0.000 0.472 108 R N -0.123 120.067 120.500 -0.518 0.000 2.747 108 R HA 0.270 4.611 4.340 0.002 0.000 0.272 108 R C -1.296 174.829 176.300 -0.291 0.000 1.032 108 R CA -0.749 55.094 56.100 -0.428 0.000 0.896 108 R CB 0.405 30.382 30.300 -0.539 0.000 1.253 108 R HN 0.673 nan 8.270 nan 0.000 0.461 109 T N -0.637 113.841 114.554 -0.126 0.000 2.926 109 T HA 0.246 4.597 4.350 0.002 0.000 0.307 109 T C 0.665 175.427 174.700 0.103 0.000 1.059 109 T CA -0.736 61.367 62.100 0.004 0.000 1.122 109 T CB 0.818 69.689 68.868 0.005 0.000 0.972 109 T HN 0.356 nan 8.240 nan 0.000 0.545 110 V N 2.278 122.301 119.914 0.182 0.000 2.694 110 V HA 0.405 4.526 4.120 0.002 0.000 0.306 110 V C 0.786 177.014 176.094 0.224 0.000 1.054 110 V CA 0.400 62.868 62.300 0.281 0.000 1.161 110 V CB -0.313 31.642 31.823 0.220 0.000 0.916 110 V HN 1.266 nan 8.190 nan 0.000 0.490 111 A N 4.681 127.674 122.820 0.289 0.000 2.375 111 A HA 0.825 5.146 4.320 0.002 0.000 0.295 111 A C -0.057 177.611 177.584 0.141 0.000 1.066 111 A CA -0.137 52.010 52.037 0.184 0.000 0.722 111 A CB 1.292 20.381 19.000 0.149 0.000 1.206 111 A HN 1.332 nan 8.150 nan 0.000 0.435 112 A N 4.028 126.881 122.820 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 -1.201 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 -0.243 62.841 63.100 -0.027 0.000 0.798 113 P CB 1.064 32.648 31.700 -0.193 0.000 0.979 114 S N 0.793 116.517 115.700 0.041 0.000 2.475 114 S HA 0.342 4.813 4.470 0.002 0.000 0.281 114 S C 0.205 174.707 174.600 -0.165 0.000 1.198 114 S CA -0.572 57.583 58.200 -0.074 0.000 1.063 114 S CB 0.472 63.755 63.200 0.140 0.000 0.972 114 S HN 0.198 nan 8.310 nan 0.000 0.486 115 V N 4.267 123.914 119.914 -0.446 0.000 2.547 115 V HA 0.635 4.756 4.120 0.002 0.000 0.299 115 V C -0.842 174.819 176.094 -0.721 0.000 1.040 115 V CA -0.613 61.470 62.300 -0.362 0.000 0.913 115 V CB 0.818 32.486 31.823 -0.259 0.000 0.992 115 V HN 0.775 nan 8.190 nan 0.000 0.449 116 F N 3.625 123.492 119.950 -0.138 0.000 2.578 116 F HA 0.641 5.168 4.527 0.001 0.000 0.311 116 F C -0.327 175.252 175.800 -0.368 0.000 1.094 116 F CA -0.559 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 2.931 123.373 120.570 -0.213 0.000 2.465 117 I HA 0.543 4.714 4.170 0.002 0.000 0.291 117 I C -1.699 174.310 176.117 -0.179 0.000 1.014 117 I CA -0.686 60.592 61.300 -0.036 0.000 1.093 117 I CB 1.201 39.339 38.000 0.229 0.000 1.267 117 I HN 0.433 nan 8.210 nan 0.000 0.431 118 F N 8.370 128.461 119.950 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 -2.269 55.768 58.000 0.061 0.000 0.964 118 F CB 1.306 40.342 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 -2.700 174.513 177.300 -0.145 0.000 1.252 119 P CA -1.684 61.173 63.100 -0.404 0.000 0.802 119 P CB 0.362 31.456 31.700 -1.010 0.000 1.035 120 P HA 0.038 nan 4.420 nan 0.000 0.275 120 P C 0.100 177.312 177.300 -0.146 0.000 1.228 120 P CA 0.044 63.018 63.100 -0.210 0.000 0.786 120 P CB 0.357 31.811 31.700 -0.410 0.000 0.927 121 S N 1.054 116.687 115.700 -0.112 0.000 2.576 121 S HA 0.048 4.519 4.470 0.002 0.000 0.276 121 S C 0.885 175.446 174.600 -0.064 0.000 1.339 121 S CA -0.190 57.964 58.200 -0.078 0.000 1.039 121 S CB 0.252 63.410 63.200 -0.071 0.000 0.902 121 S HN 0.315 nan 8.310 nan 0.000 0.516 122 D N 1.048 121.426 120.400 -0.037 0.000 2.178 122 D HA -0.100 4.541 4.640 0.002 0.000 0.201 122 D C 1.727 178.012 176.300 -0.024 0.000 0.980 122 D CA 1.224 55.213 54.000 -0.017 0.000 0.842 122 D CB -0.168 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 0.263 120.443 120.200 -0.033 0.000 2.072 123 E HA -0.204 4.147 4.350 0.002 0.000 0.191 123 E C 1.944 178.521 176.600 -0.038 0.000 0.985 123 E CA 0.758 57.139 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 0.449 120.217 119.800 -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 1.113 56.878 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 2.427 179.290 176.870 -0.011 0.000 1.076 125 L CA 1.679 56.496 54.840 -0.038 0.000 0.758 125 L CB -0.474 41.580 42.059 -0.008 0.000 0.890 125 L HN 0.234 nan 8.230 nan 0.000 0.433 126 K N -0.195 120.199 120.400 -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 1.542 57.827 56.287 -0.005 0.000 0.942 126 K CB -0.143 32.353 32.500 -0.006 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 S N -0.942 114.748 115.700 -0.016 0.000 2.593 127 S HA 0.146 4.617 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 0.280 58.470 58.200 -0.016 0.000 0.914 127 S CB 0.487 63.673 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.019 108.775 108.800 -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 45.289 45.100 -0.003 0.000 0.641 128 G HN 0.649 nan 8.290 nan 0.000 0.527 129 T N 0.186 114.720 114.554 -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 2.014 70.852 68.868 -0.050 0.000 1.090 129 T HN 1.485 nan 8.240 nan 0.000 0.496 130 A N 1.573 124.298 122.820 -0.159 0.000 2.357 130 A HA 0.690 5.011 4.320 0.002 0.000 0.295 130 A C -0.373 177.045 177.584 -0.277 0.000 1.121 130 A CA -0.665 51.180 52.037 -0.321 0.000 0.742 130 A CB 1.015 19.676 19.000 -0.565 0.000 1.181 130 A HN 0.623 nan 8.150 nan 0.000 0.454 131 S N 1.212 116.766 115.700 -0.244 0.000 2.433 131 S HA 0.549 5.020 4.470 0.002 0.000 0.310 131 S C -0.254 174.253 174.600 -0.155 0.000 1.097 131 S CA -0.465 57.631 58.200 -0.174 0.000 1.103 131 S CB 1.273 64.412 63.200 -0.103 0.000 0.992 131 S HN 0.615 nan 8.310 nan 0.000 0.469 132 V N 4.314 124.128 119.914 -0.166 0.000 2.370 132 V HA 0.551 4.672 4.120 0.002 0.000 0.283 132 V C 0.073 176.250 176.094 0.138 0.000 1.023 132 V CA -0.822 61.467 62.300 -0.018 0.000 0.857 132 V CB 1.203 32.970 31.823 -0.093 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.170 122.326 119.914 0.402 0.000 2.581 133 V HA 0.765 4.886 4.120 0.002 0.000 0.303 133 V C -0.345 176.170 176.094 0.703 0.000 1.041 133 V CA -0.601 62.023 62.300 0.540 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 6.308 125.270 118.600 0.603 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 -0.487 56.019 56.329 0.296 0.000 1.523 134 c CB 0.618 43.056 42.510 -0.120 0.000 2.178 134 c HN 1.149 nan 8.230 nan 0.000 0.488 135 L N 6.382 127.769 121.223 0.274 0.000 2.341 135 L HA 0.815 5.156 4.340 0.002 0.000 0.278 135 L C -1.444 175.581 176.870 0.258 0.000 1.005 135 L CA -0.183 54.845 54.840 0.312 0.000 0.818 135 L CB 1.492 43.812 42.059 0.436 0.000 1.259 135 L HN 0.575 nan 8.230 nan 0.000 0.418 136 L N 5.601 126.964 121.223 0.234 0.000 2.318 136 L HA 0.507 4.848 4.340 0.002 0.000 0.277 136 L C -0.145 176.965 176.870 0.401 0.000 1.008 136 L CA 0.039 54.999 54.840 0.200 0.000 0.846 136 L CB 1.017 43.077 42.059 0.002 0.000 1.220 136 L HN 0.672 nan 8.230 nan 0.000 0.423 137 N N 3.118 122.042 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.610 175.065 175.510 0.276 0.000 1.051 137 N CA -0.428 52.817 53.050 0.325 0.000 0.917 137 N CB 0.897 39.578 38.487 0.324 0.000 1.164 137 N HN 0.516 nan 8.380 nan 0.000 0.484 138 N N 2.142 120.928 118.700 0.143 0.000 2.650 138 N HA -0.226 4.515 4.740 0.002 0.000 0.272 138 N C -1.105 174.468 175.510 0.103 0.000 1.058 138 N CA 1.011 54.087 53.050 0.043 0.000 0.765 138 N CB -1.486 37.031 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.429 118.569 119.950 0.080 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.282 175.678 175.800 0.266 0.000 1.066 139 F CA -1.414 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 1.106 121.653 120.300 0.411 0.000 2.465 140 Y HA 0.382 4.933 4.550 0.002 0.000 0.323 140 Y C -2.975 173.222 175.900 0.496 0.000 1.191 140 Y CA -1.925 56.422 58.100 0.411 0.000 1.082 140 Y CB 2.090 40.662 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 0.275 141 P C 0.154 177.415 177.300 -0.066 0.000 1.266 141 P CA -0.028 62.639 63.100 -0.721 0.000 0.793 141 P CB 1.113 32.505 31.700 -0.514 0.000 1.074 142 R N 0.240 120.587 120.500 -0.254 0.000 2.105 142 R HA -0.105 4.236 4.340 0.002 0.000 0.239 142 R C 0.706 177.058 176.300 0.088 0.000 1.135 142 R CA 1.087 57.049 56.100 -0.230 0.000 0.967 142 R CB -0.223 29.588 30.300 -0.815 0.000 0.861 142 R HN 0.541 nan 8.270 nan 0.000 0.442 143 E N 0.940 121.123 120.200 -0.029 0.000 2.366 143 E HA 0.268 4.619 4.350 0.002 0.000 0.266 143 E C -0.952 175.639 176.600 -0.014 0.000 1.015 143 E CA 0.293 56.674 56.400 -0.032 0.000 0.906 143 E CB 1.220 30.865 29.700 -0.092 0.000 0.979 143 E HN 0.329 nan 8.360 nan 0.000 0.443 144 A N 3.044 125.847 122.820 -0.028 0.000 2.594 144 A HA 0.584 4.905 4.320 0.002 0.000 0.295 144 A C -1.050 176.478 177.584 -0.094 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 -0.381 0.000 1.285 144 A HN 0.592 nan 8.150 nan 0.000 0.405 145 K N 1.309 121.646 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.995 4.320 0.002 0.000 0.252 145 K C -1.898 174.634 176.600 -0.114 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.015 34.476 32.500 -0.065 0.000 1.161 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 3.763 123.611 119.914 -0.110 0.000 2.417 146 V HA 0.331 4.452 4.120 0.002 0.000 0.291 146 V C -0.882 175.121 176.094 -0.152 0.000 1.024 146 V CA -0.614 61.579 62.300 -0.179 0.000 0.861 146 V CB 1.451 33.160 31.823 -0.190 0.000 0.985 146 V HN 0.814 nan 8.190 nan 0.000 0.436 147 Q N 3.928 123.607 119.800 -0.203 0.000 2.309 147 Q HA 0.421 4.762 4.340 0.002 0.000 0.270 147 Q C -1.643 174.281 176.000 -0.127 0.000 1.023 147 Q CA -0.275 55.466 55.803 -0.102 0.000 0.758 147 Q CB 1.245 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 3.606 124.904 121.300 -0.004 0.000 2.315 148 W HA 0.505 5.166 4.660 0.001 0.000 0.316 148 W C 0.033 176.526 176.519 -0.042 0.000 1.211 148 W CA -0.376 56.966 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 2.250 122.776 120.400 0.211 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 2.526 35.015 32.500 -0.018 0.000 1.185 149 K HN 0.129 nan 8.250 nan 0.000 0.425 150 V N 2.781 122.573 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.373 175.497 176.094 -0.374 0.000 1.018 150 V CA -0.721 61.300 62.300 -0.464 0.000 0.842 150 V CB 1.390 32.855 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.590 124.795 120.400 -0.325 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 0.854 nan 8.370 nan 0.000 0.422 152 N N -3.142 115.483 118.700 -0.125 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 -1.215 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 0.657 123.411 122.820 -0.109 0.000 2.328 153 A HA 0.537 4.858 4.320 0.002 0.000 0.284 153 A C 0.428 177.973 177.584 -0.066 0.000 1.160 153 A CA -0.387 51.597 52.037 -0.089 0.000 0.818 153 A CB 0.604 19.531 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 0.171 4.512 4.340 0.002 0.000 0.273 154 L C 0.173 177.049 176.870 0.009 0.000 1.144 154 L CA 0.556 55.393 54.840 -0.004 0.000 0.863 154 L CB 0.503 42.561 42.059 -0.002 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 2.995 122.827 119.800 0.053 0.000 2.230 155 Q HA 0.515 4.857 4.340 0.002 0.000 0.248 155 Q C -0.659 175.382 176.000 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 -0.876 114.849 115.700 0.042 0.000 2.543 156 S HA 0.544 5.015 4.470 0.002 0.000 0.271 156 S C 0.226 174.846 174.600 0.032 0.000 1.148 156 S CA 0.422 58.650 58.200 0.046 0.000 0.914 156 S CB 0.980 64.199 63.200 0.033 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 -0.271 3.690 3.960 0.002 0.000 0.264 157 G HA3 -0.271 3.690 3.960 0.002 0.000 0.264 157 G C 0.163 175.074 174.900 0.018 0.000 0.975 157 G CA 0.647 45.764 45.100 0.028 0.000 0.642 157 G HN 1.238 nan 8.290 nan 0.000 0.536 158 N N -0.807 117.899 118.700 0.010 0.000 2.291 158 N HA 0.393 5.134 4.740 0.002 0.000 0.244 158 N C 0.259 175.739 175.510 -0.050 0.000 1.216 158 N CA 0.239 53.277 53.050 -0.020 0.000 0.879 158 N CB 0.841 39.306 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 0.478 4.949 4.470 0.002 0.000 0.281 159 S C -1.209 173.444 174.600 0.087 0.000 1.117 159 S CA -0.651 57.569 58.200 0.033 0.000 0.873 159 S CB 2.702 65.987 63.200 0.141 0.000 1.108 159 S HN 0.191 nan 8.310 nan 0.000 0.477 160 Q N 0.331 120.198 119.800 0.111 0.000 2.379 160 Q HA 0.505 4.846 4.340 0.002 0.000 0.278 160 Q C -1.546 174.538 176.000 0.140 0.000 1.068 160 Q CA -0.654 55.212 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 0.899 nan 8.270 nan 0.000 0.413 161 E N -0.127 120.148 120.200 0.125 0.000 2.393 161 E HA 0.763 5.114 4.350 0.002 0.000 0.273 161 E C -1.302 175.363 176.600 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 31.897 29.700 0.141 0.000 1.275 161 E HN 0.503 nan 8.360 nan 0.000 0.451 162 S N 0.417 116.186 115.700 0.115 0.000 2.564 162 S HA 0.678 5.149 4.470 0.002 0.000 0.274 162 S C -0.974 173.700 174.600 0.124 0.000 1.124 162 S CA -0.765 57.496 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 2.261 122.245 119.914 0.117 0.000 2.604 163 V HA 0.633 4.754 4.120 0.002 0.000 0.305 163 V C 0.707 176.880 176.094 0.133 0.000 1.043 163 V CA -0.567 61.819 62.300 0.143 0.000 0.888 163 V CB 1.804 33.700 31.823 0.122 0.000 0.995 163 V HN 1.173 nan 8.190 nan 0.000 0.429 164 T N 1.131 115.771 114.554 0.143 0.000 2.766 164 T HA 0.369 4.720 4.350 0.002 0.000 0.295 164 T C 0.041 174.848 174.700 0.178 0.000 1.024 164 T CA -0.577 61.594 62.100 0.119 0.000 1.018 164 T CB 0.793 69.705 68.868 0.074 0.000 1.002 164 T HN 0.674 nan 8.240 nan 0.000 0.532 165 E N 0.406 120.680 120.200 0.122 0.000 2.374 165 E HA 0.085 4.436 4.350 0.002 0.000 0.260 165 E C 0.196 176.817 176.600 0.035 0.000 1.101 165 E CA -0.489 55.999 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 1.989 121.763 119.800 -0.044 0.000 2.283 166 Q HA -0.136 4.205 4.340 0.002 0.000 0.301 166 Q C -0.339 175.474 176.000 -0.311 0.000 1.063 166 Q CA 0.331 55.809 55.803 -0.542 0.000 0.952 166 Q CB 0.465 28.951 28.738 -0.421 0.000 1.166 166 Q HN 0.395 nan 8.270 nan 0.000 0.381 167 D N 1.872 122.067 120.400 -0.343 0.000 2.390 167 D HA -0.044 4.597 4.640 0.002 0.000 0.249 167 D C 0.680 176.872 176.300 -0.180 0.000 1.144 167 D CA 0.373 54.252 54.000 -0.202 0.000 0.880 167 D CB 0.993 41.686 40.800 -0.180 0.000 1.182 167 D HN 0.736 nan 8.370 nan 0.000 0.451 168 S N 3.388 119.013 115.700 -0.125 0.000 2.474 168 S HA -0.155 4.316 4.470 0.002 0.000 0.235 168 S C 1.523 176.057 174.600 -0.110 0.000 0.997 168 S CA 0.748 58.881 58.200 -0.112 0.000 0.949 168 S CB 0.211 63.368 63.200 -0.071 0.000 0.766 168 S HN 0.588 nan 8.310 nan 0.000 0.517 169 K N 0.623 120.960 120.400 -0.105 0.000 2.240 169 K HA 0.137 4.458 4.320 0.002 0.000 0.202 169 K C 1.121 177.654 176.600 -0.111 0.000 1.053 169 K CA 0.847 57.078 56.287 -0.092 0.000 0.973 169 K CB 0.054 32.513 32.500 -0.068 0.000 0.924 169 K HN 0.185 nan 8.250 nan 0.000 0.477 170 D N 0.187 120.512 120.400 -0.124 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 1.192 55.111 54.000 -0.135 0.000 0.837 170 D CB 0.296 41.019 40.800 -0.128 0.000 0.981 170 D HN 0.102 nan 8.370 nan 0.000 0.475 171 S N -1.507 114.050 115.700 -0.239 0.000 3.361 171 S HA -0.172 4.299 4.470 0.002 0.000 0.288 171 S C 0.503 174.907 174.600 -0.327 0.000 1.269 171 S CA 0.912 58.922 58.200 -0.317 0.000 0.976 171 S CB -2.204 60.781 63.200 -0.358 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 -0.294 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 -0.534 0.000 0.995 172 T CA -0.582 61.372 62.100 -0.243 0.000 0.985 172 T CB 1.188 69.979 68.868 -0.129 0.000 1.114 172 T HN 0.179 nan 8.240 nan 0.000 0.548 173 Y N -0.836 119.219 120.300 -0.408 0.000 2.598 173 Y HA 0.669 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 -0.916 56.862 58.100 -0.537 0.000 1.100 173 Y CB 2.619 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 1.556 117.166 115.700 -0.150 0.000 2.570 174 S HA 0.705 5.176 4.470 0.002 0.000 0.286 174 S C -1.777 172.998 174.600 0.291 0.000 1.099 174 S CA -0.772 57.486 58.200 0.098 0.000 0.913 174 S CB 1.831 65.094 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.706 123.202 121.223 0.455 0.000 2.436 175 L HA 0.755 5.096 4.340 0.002 0.000 0.268 175 L C -0.873 176.146 176.870 0.249 0.000 0.974 175 L CA -0.151 54.896 54.840 0.345 0.000 0.826 175 L CB 2.027 44.325 42.059 0.399 0.000 1.291 175 L HN 0.653 nan 8.230 nan 0.000 0.406 176 S N 2.571 118.393 115.700 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 -0.382 57.940 58.200 0.203 0.000 1.095 176 S CB 1.373 64.674 63.200 0.168 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.635 119.492 115.700 0.261 0.000 2.519 177 S HA 0.620 5.091 4.470 0.002 0.000 0.309 177 S C -0.785 174.102 174.600 0.477 0.000 1.100 177 S CA -0.443 57.960 58.200 0.338 0.000 1.059 177 S CB 1.137 64.545 63.200 0.347 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.438 120.183 114.554 0.319 0.000 2.758 178 T HA 0.419 4.770 4.350 0.002 0.000 0.285 178 T C -0.578 174.105 174.700 -0.029 0.000 0.981 178 T CA -0.365 61.842 62.100 0.177 0.000 0.965 178 T CB 0.803 69.720 68.868 0.082 0.000 0.927 178 T HN 0.588 nan 8.240 nan 0.000 0.448 179 L N 4.378 125.353 121.223 -0.412 0.000 2.275 179 L HA 0.575 4.916 4.340 0.002 0.000 0.288 179 L C -0.229 176.426 176.870 -0.359 0.000 1.046 179 L CA 0.282 54.689 54.840 -0.721 0.000 0.805 179 L CB 0.949 42.035 42.059 -1.621 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.609 121.033 114.554 -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 -0.373 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 1.720 122.910 121.223 -0.056 0.000 2.415 181 L HA 0.598 4.939 4.340 0.002 0.000 0.256 181 L C 0.516 177.399 176.870 0.022 0.000 1.010 181 L CA -1.289 53.563 54.840 0.019 0.000 0.826 181 L CB 2.314 44.445 42.059 0.120 0.000 1.405 181 L HN 0.717 nan 8.230 nan 0.000 0.410 182 S N -0.338 115.393 115.700 0.052 0.000 2.584 182 S HA 0.079 4.550 4.470 0.002 0.000 0.270 182 S C 0.850 175.501 174.600 0.086 0.000 1.346 182 S CA -0.305 57.923 58.200 0.047 0.000 1.018 182 S CB 1.199 64.428 63.200 0.050 0.000 0.899 182 S HN 0.796 nan 8.310 nan 0.000 0.542 183 K N 1.260 121.698 120.400 0.064 0.000 2.063 183 K HA -0.172 4.149 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 1.415 57.767 56.287 0.108 0.000 0.928 183 K CB -0.938 31.601 32.500 0.065 0.000 0.713 183 K HN 0.776 nan 8.250 nan 0.000 0.442 184 A N 1.805 124.680 122.820 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 -0.859 18.166 19.000 0.042 0.000 0.830 184 A HN 0.442 nan 8.150 nan 0.000 0.446 185 D N -1.894 118.576 120.400 0.116 0.000 2.123 185 D HA -0.160 4.482 4.640 0.002 0.000 0.196 185 D C 1.684 178.138 176.300 0.257 0.000 0.992 185 D CA 1.535 55.633 54.000 0.163 0.000 0.833 185 D CB -0.487 40.441 40.800 0.214 0.000 0.954 185 D HN 0.557 nan 8.370 nan 0.000 0.455 186 Y N 2.209 122.603 120.300 0.157 0.000 2.114 186 Y HA -0.228 4.323 4.550 0.002 0.000 0.282 186 Y C 1.932 177.944 175.900 0.186 0.000 1.165 186 Y CA 1.613 59.838 58.100 0.209 0.000 1.148 186 Y CB -0.131 38.358 38.460 0.049 0.000 0.972 186 Y HN -0.055 nan 8.280 nan 0.000 0.504 187 E N 0.289 120.501 120.200 0.020 0.000 2.338 187 E HA -0.160 4.191 4.350 0.002 0.000 0.197 187 E C 1.515 178.015 176.600 -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 0.338 120.582 120.400 -0.260 0.000 2.505 188 K HA 0.065 4.386 4.320 0.002 0.000 0.192 188 K C -0.038 176.107 176.600 -0.759 0.000 1.025 188 K CA 0.243 56.238 56.287 -0.487 0.000 1.086 188 K CB 0.155 32.318 32.500 -0.562 0.000 0.840 188 K HN 0.220 nan 8.250 nan 0.000 0.514 189 H N -1.259 117.792 119.070 -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 -0.270 120.153 120.400 0.039 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 56.462 56.287 0.049 0.000 0.908 190 K CB 0.578 33.091 32.500 0.021 0.000 1.236 190 K HN 0.142 nan 8.250 nan 0.000 0.487 191 V N 3.344 123.176 119.914 -0.137 0.000 2.353 191 V HA 0.222 4.343 4.120 0.002 0.000 0.264 191 V C -1.209 174.644 176.094 -0.402 0.000 1.049 191 V CA -0.481 61.707 62.300 -0.186 0.000 0.896 191 V CB -0.385 31.363 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 0.634 176.396 175.900 -0.230 0.000 0.972 192 Y CA -0.548 57.332 58.100 -0.367 0.000 1.157 192 Y CB 1.192 39.233 38.460 -0.699 0.000 1.157 192 Y HN 0.641 nan 8.280 nan 0.000 0.495 193 E N 2.073 122.318 120.200 0.075 0.000 2.266 193 E HA 0.474 4.825 4.350 0.002 0.000 0.268 193 E C -1.431 175.185 176.600 0.028 0.000 0.879 193 E CA -0.997 55.432 56.400 0.049 0.000 0.762 193 E CB 2.372 32.052 29.700 -0.033 0.000 1.199 193 E HN 0.525 nan 8.360 nan 0.000 0.422 194 c N 2.977 121.464 118.600 -0.190 0.000 2.291 194 c HA 0.304 4.875 4.570 0.002 0.000 0.322 194 c C -0.164 173.725 174.090 -0.334 0.000 1.205 194 c CA -0.351 55.643 56.329 -0.559 0.000 1.495 194 c CB -0.379 41.696 42.510 -0.724 0.000 2.127 194 c HN 0.804 nan 8.230 nan 0.000 0.452 195 E N 4.209 124.233 120.200 -0.293 0.000 2.174 195 E HA 0.572 4.923 4.350 0.002 0.000 0.282 195 E C -1.193 175.284 176.600 -0.205 0.000 0.992 195 E CA -0.262 56.021 56.400 -0.195 0.000 0.803 195 E CB 1.392 31.012 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 61.532 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 4.738 119.232 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.869 173.817 174.700 -0.024 0.000 0.998 197 T CA -0.338 61.725 62.100 -0.061 0.000 0.994 197 T CB 0.796 69.626 68.868 -0.064 0.000 0.960 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.387 120.386 119.070 -0.119 0.000 3.068 198 H HA 0.192 4.749 4.556 0.002 0.000 0.342 198 H C 0.432 175.725 175.328 -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 31.606 29.762 -0.168 0.000 1.898 198 H HN 0.680 nan 8.280 nan 0.000 0.540 199 Q N 2.157 121.630 119.800 -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 1.973 57.646 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 0.019 109.067 108.800 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 0.865 122.169 121.223 0.135 0.000 2.305 201 L HA 0.250 4.591 4.340 0.002 0.000 0.284 201 L C 1.831 178.717 176.870 0.026 0.000 1.013 201 L CA -0.518 54.352 54.840 0.051 0.000 0.819 201 L CB 1.878 43.951 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 0.014 0.000 2.372 202 S HA -0.135 4.336 4.470 0.002 0.000 0.227 202 S C 0.790 175.386 174.600 -0.005 0.000 1.044 202 S CA 1.640 59.843 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 0.816 nan 8.310 nan 0.000 0.447 203 S N -0.423 115.270 115.700 -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 56.546 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 0.164 nan 8.310 nan 0.000 0.474 204 P HA 0.239 nan 4.420 nan 0.000 0.265 204 P C -0.851 176.411 177.300 -0.064 0.000 1.193 204 P CA -0.260 62.807 63.100 -0.054 0.000 0.765 204 P CB 0.460 32.125 31.700 -0.057 0.000 0.823 205 V N 3.805 123.670 119.914 -0.082 0.000 2.547 205 V HA 0.501 4.622 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 0.001 62.246 62.300 -0.092 0.000 0.913 205 V CB 1.784 33.543 31.823 -0.106 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 T N 6.893 121.389 114.554 -0.097 0.000 2.824 206 T HA 0.582 4.933 4.350 0.002 0.000 0.282 206 T C -0.981 173.664 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.324 62.100 -0.100 0.000 0.967 206 T CB 1.236 70.057 68.868 -0.078 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 0.791 5.112 4.320 0.002 0.000 0.257 207 K C -0.349 176.255 176.600 0.008 0.000 0.940 207 K CA -0.762 55.489 56.287 -0.060 0.000 0.811 207 K CB 1.848 34.290 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.908 116.649 115.700 0.069 0.000 2.656 208 S HA 0.843 5.314 4.470 0.002 0.000 0.273 208 S C -0.978 173.771 174.600 0.248 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 -1.006 119.032 119.950 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 -1.087 56.998 58.000 0.141 0.000 0.951 209 F CB 0.848 39.936 39.000 0.146 0.000 1.323 209 F HN 0.525 nan 8.300 nan 0.000 0.451 210 N N 1.441 120.338 118.700 0.329 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.973 174.758 175.510 0.369 0.000 1.006 210 N CA -0.869 52.312 53.050 0.219 0.000 0.923 210 N CB 1.503 40.072 38.487 0.137 0.000 1.140 210 N HN 0.713 nan 8.380 nan 0.000 0.488 211 R N 1.596 122.292 120.500 0.328 0.000 2.623 211 R HA 0.176 4.517 4.340 0.002 0.000 0.271 211 R C 0.889 177.284 176.300 0.159 0.000 1.043 211 R CA 1.117 57.389 56.100 0.288 0.000 1.083 211 R CB -0.045 30.259 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.486 111.375 108.800 0.148 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 0.114 175.066 174.900 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 0.359 120.627 120.200 0.114 0.000 2.417 213 E HA 0.413 4.764 4.350 0.002 0.000 0.261 213 E C 0.519 177.164 176.600 0.075 0.000 1.000 213 E CA 0.100 56.555 56.400 0.091 0.000 0.919 213 E CB 0.058 29.826 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 0.052 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.043 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