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 3g6j_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYATLPTFEQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.036 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.812 40.800 0.021 0.000 0.688 2 I N 1.801 122.395 120.570 0.040 0.000 2.328 2 I HA 0.170 4.340 4.170 0.000 0.000 0.287 2 I C -0.326 175.806 176.117 0.025 0.000 1.012 2 I CA -0.358 60.968 61.300 0.042 0.000 1.195 2 I CB 1.404 39.446 38.000 0.071 0.000 1.350 2 I HN 0.057 nan 8.210 nan 0.000 0.464 3 Q N 6.472 126.285 119.800 0.022 0.000 2.303 3 Q HA 0.485 4.825 4.340 0.000 0.000 0.257 3 Q C -0.790 175.222 176.000 0.020 0.000 0.941 3 Q CA -0.034 55.781 55.803 0.021 0.000 0.931 3 Q CB 1.267 30.019 28.738 0.023 0.000 1.215 3 Q HN 0.434 nan 8.270 nan 0.000 0.437 4 M N 1.833 121.443 119.600 0.016 0.000 2.436 4 M HA 0.541 5.021 4.480 0.000 0.000 0.331 4 M C -0.752 175.569 176.300 0.035 0.000 1.135 4 M CA -0.414 54.896 55.300 0.017 0.000 0.987 4 M CB 1.902 34.492 32.600 -0.017 0.000 1.687 4 M HN 0.464 nan 8.290 nan 0.000 0.445 5 T N 1.668 116.253 114.554 0.052 0.000 3.011 5 T HA 0.356 4.706 4.350 0.000 0.000 0.303 5 T C -0.658 174.096 174.700 0.091 0.000 0.997 5 T CA -0.670 61.469 62.100 0.066 0.000 1.007 5 T CB 2.075 70.980 68.868 0.061 0.000 1.017 5 T HN 0.605 nan 8.240 nan 0.000 0.443 6 Q N 2.375 122.236 119.800 0.102 0.000 2.257 6 Q HA 0.642 4.982 4.340 0.000 0.000 0.255 6 Q C -0.629 175.447 176.000 0.126 0.000 0.920 6 Q CA -0.510 55.378 55.803 0.142 0.000 0.927 6 Q CB 0.771 29.605 28.738 0.159 0.000 1.229 6 Q HN 0.834 nan 8.270 nan 0.000 0.433 7 S N 3.620 119.401 115.700 0.135 0.000 2.549 7 S HA 0.751 5.221 4.470 0.000 0.000 0.280 7 S C -2.843 171.814 174.600 0.095 0.000 1.109 7 S CA -1.426 56.834 58.200 0.100 0.000 0.905 7 S CB 2.074 65.322 63.200 0.079 0.000 1.081 7 S HN 0.494 nan 8.310 nan 0.000 0.477 8 P HA 0.323 nan 4.420 nan 0.000 0.282 8 P C 0.865 178.202 177.300 0.063 0.000 1.259 8 P CA -0.669 62.466 63.100 0.059 0.000 0.826 8 P CB 1.218 32.944 31.700 0.044 0.000 1.064 9 S N 0.379 116.113 115.700 0.057 0.000 2.399 9 S HA -0.041 4.429 4.470 0.000 0.000 0.231 9 S C 0.829 175.457 174.600 0.048 0.000 1.022 9 S CA 0.843 59.075 58.200 0.054 0.000 0.983 9 S CB -0.913 62.318 63.200 0.051 0.000 0.803 9 S HN 0.745 nan 8.310 nan 0.000 0.480 10 S N 0.515 116.244 115.700 0.050 0.000 2.537 10 S HA 0.707 5.177 4.470 0.000 0.000 0.271 10 S C -1.344 173.289 174.600 0.055 0.000 1.148 10 S CA -1.097 57.136 58.200 0.054 0.000 0.868 10 S CB 1.752 64.987 63.200 0.059 0.000 1.115 10 S HN 0.930 nan 8.310 nan 0.000 0.461 11 L N -1.360 119.900 121.223 0.062 0.000 2.505 11 L HA 0.953 5.293 4.340 0.000 0.000 0.259 11 L C -0.674 176.242 176.870 0.078 0.000 0.952 11 L CA -0.545 54.329 54.840 0.057 0.000 0.840 11 L CB 1.705 43.784 42.059 0.033 0.000 1.358 11 L HN 0.720 nan 8.230 nan 0.000 0.409 12 S N 1.450 117.196 115.700 0.077 0.000 2.509 12 S HA 1.001 5.471 4.470 0.000 0.000 0.297 12 S C -0.514 174.127 174.600 0.067 0.000 1.118 12 S CA 0.323 58.581 58.200 0.097 0.000 1.074 12 S CB 1.241 64.507 63.200 0.111 0.000 1.038 12 S HN 1.610 nan 8.310 nan 0.000 0.498 13 A N 2.619 125.480 122.820 0.069 0.000 2.597 13 A HA 0.681 5.001 4.320 0.000 0.000 0.292 13 A C -0.872 176.727 177.584 0.026 0.000 1.057 13 A CA -0.741 51.316 52.037 0.034 0.000 0.674 13 A CB 1.086 20.092 19.000 0.010 0.000 1.278 13 A HN 0.695 nan 8.150 nan 0.000 0.416 14 S N -0.120 115.581 115.700 0.002 0.000 2.608 14 S HA 0.565 5.036 4.470 0.000 0.000 0.291 14 S C 0.227 174.810 174.600 -0.028 0.000 1.146 14 S CA -0.627 57.562 58.200 -0.018 0.000 1.043 14 S CB 1.553 64.739 63.200 -0.023 0.000 1.037 14 S HN 0.901 nan 8.310 nan 0.000 0.520 15 V N 2.175 122.065 119.914 -0.039 0.000 2.720 15 V HA 0.307 4.427 4.120 0.000 0.000 0.307 15 V C 1.503 177.572 176.094 -0.043 0.000 1.071 15 V CA 1.727 64.003 62.300 -0.039 0.000 1.199 15 V CB -0.046 31.751 31.823 -0.045 0.000 0.900 15 V HN 1.310 nan 8.190 nan 0.000 0.494 16 G N 3.493 112.263 108.800 -0.050 0.000 2.176 16 G HA2 -0.186 3.774 3.960 0.000 0.000 0.253 16 G HA3 -0.186 3.774 3.960 0.000 0.000 0.253 16 G C -0.099 174.765 174.900 -0.060 0.000 0.979 16 G CA 0.125 45.192 45.100 -0.055 0.000 0.641 16 G HN 0.697 nan 8.290 nan 0.000 0.530 17 D N -0.408 119.957 120.400 -0.058 0.000 2.348 17 D HA 0.495 5.135 4.640 0.000 0.000 0.249 17 D C 0.797 177.049 176.300 -0.080 0.000 1.110 17 D CA -0.446 53.519 54.000 -0.058 0.000 0.967 17 D CB 0.592 41.365 40.800 -0.044 0.000 1.139 17 D HN 0.367 nan 8.370 nan 0.000 0.466 18 R N 0.880 121.334 120.500 -0.077 0.000 2.196 18 R HA 0.383 4.723 4.340 0.000 0.000 0.340 18 R C -1.237 175.005 176.300 -0.097 0.000 1.043 18 R CA -0.437 55.606 56.100 -0.094 0.000 0.883 18 R CB 0.102 30.354 30.300 -0.080 0.000 1.078 18 R HN 0.142 nan 8.270 nan 0.000 0.462 19 V N 3.351 123.187 119.914 -0.130 0.000 2.630 19 V HA 0.520 4.640 4.120 0.000 0.000 0.305 19 V C -0.110 175.885 176.094 -0.164 0.000 1.046 19 V CA -0.771 61.447 62.300 -0.138 0.000 0.934 19 V CB 1.816 33.539 31.823 -0.167 0.000 1.003 19 V HN 0.946 nan 8.190 nan 0.000 0.451 20 T N 1.310 115.777 114.554 -0.145 0.000 3.186 20 T HA 0.643 4.993 4.350 0.000 0.000 0.320 20 T C -0.874 173.744 174.700 -0.136 0.000 0.955 20 T CA -0.306 61.699 62.100 -0.159 0.000 1.030 20 T CB 0.446 69.247 68.868 -0.111 0.000 1.013 20 T HN 0.355 nan 8.240 nan 0.000 0.454 21 I N 3.470 123.918 120.570 -0.203 0.000 2.428 21 I HA 0.585 4.755 4.170 0.000 0.000 0.296 21 I C 0.809 176.892 176.117 -0.056 0.000 0.985 21 I CA -0.596 60.636 61.300 -0.112 0.000 1.260 21 I CB 1.809 39.736 38.000 -0.120 0.000 1.389 21 I HN 0.831 nan 8.210 nan 0.000 0.484 22 T N 1.774 116.407 114.554 0.133 0.000 2.908 22 T HA 0.586 4.936 4.350 0.000 0.000 0.290 22 T C -0.896 174.038 174.700 0.389 0.000 1.034 22 T CA -0.732 61.520 62.100 0.252 0.000 1.010 22 T CB 1.731 70.686 68.868 0.144 0.000 1.068 22 T HN 0.631 nan 8.240 nan 0.000 0.481 23 c N 1.871 120.743 118.600 0.454 0.000 2.547 23 c HA 0.853 5.423 4.570 0.000 0.000 0.313 23 c C -0.370 173.893 174.090 0.290 0.000 1.191 23 c CA -0.615 55.901 56.329 0.311 0.000 1.474 23 c CB 1.097 43.704 42.510 0.161 0.000 2.081 23 c HN 1.130 nan 8.230 nan 0.000 0.476 24 R N 2.878 123.491 120.500 0.188 0.000 2.628 24 R HA 0.770 5.111 4.340 0.000 0.000 0.288 24 R C -0.957 175.416 176.300 0.120 0.000 0.980 24 R CA -0.201 55.995 56.100 0.160 0.000 0.891 24 R CB 1.706 32.068 30.300 0.104 0.000 1.188 24 R HN 0.869 nan 8.270 nan 0.000 0.450 25 A N 1.403 124.296 122.820 0.121 0.000 2.340 25 A HA 0.337 4.657 4.320 0.000 0.000 0.331 25 A C 0.746 178.352 177.584 0.037 0.000 1.140 25 A CA -0.399 51.682 52.037 0.074 0.000 0.801 25 A CB 1.522 20.579 19.000 0.096 0.000 1.234 25 A HN 0.921 nan 8.150 nan 0.000 0.469 26 S N 0.695 116.408 115.700 0.021 0.000 2.428 26 S HA -0.024 4.446 4.470 0.000 0.000 0.230 26 S C 0.700 175.303 174.600 0.005 0.000 1.014 26 S CA 1.196 59.406 58.200 0.015 0.000 0.957 26 S CB -0.376 62.835 63.200 0.018 0.000 0.784 26 S HN 0.962 nan 8.310 nan 0.000 0.499 27 Q N -0.405 119.389 119.800 -0.010 0.000 2.687 27 Q HA 0.416 4.756 4.340 0.000 0.000 0.305 27 Q C -1.691 174.263 176.000 -0.076 0.000 1.006 27 Q CA -1.031 54.757 55.803 -0.026 0.000 0.763 27 Q CB 0.402 29.136 28.738 -0.007 0.000 1.506 27 Q HN 0.082 nan 8.270 nan 0.000 0.459 28 D N 0.278 120.624 120.400 -0.091 0.000 2.458 28 D HA 0.086 4.726 4.640 0.000 0.000 0.243 28 D C -0.328 175.730 176.300 -0.403 0.000 1.146 28 D CA 0.278 54.191 54.000 -0.146 0.000 0.877 28 D CB 1.370 42.121 40.800 -0.082 0.000 1.176 28 D HN 0.365 nan 8.370 nan 0.000 0.461 29 V N 3.231 122.923 119.914 -0.371 0.000 3.252 29 V HA -0.052 4.068 4.120 0.000 0.000 0.320 29 V C 1.087 177.067 176.094 -0.189 0.000 1.459 29 V CA 0.653 62.541 62.300 -0.686 0.000 1.095 29 V CB -0.333 31.289 31.823 -0.334 0.000 0.997 29 V HN 0.898 nan 8.190 nan 0.000 0.469 30 S N 0.677 116.358 115.700 -0.031 0.000 4.108 30 S HA -0.453 4.017 4.470 0.000 0.000 0.550 30 S C 1.292 176.041 174.600 0.249 0.000 1.916 30 S CA 2.073 60.340 58.200 0.111 0.000 4.207 30 S CB -1.432 61.854 63.200 0.143 0.000 0.522 30 S HN 0.448 nan 8.310 nan 0.000 0.534 31 T N 1.227 115.916 114.554 0.225 0.000 3.105 31 T HA 0.579 4.929 4.350 0.000 0.000 0.253 31 T C 0.666 175.464 174.700 0.164 0.000 1.047 31 T CA 0.479 62.734 62.100 0.258 0.000 0.944 31 T CB -0.660 68.325 68.868 0.196 0.000 1.016 31 T HN 1.132 nan 8.240 nan 0.000 0.544 32 A N 1.634 124.518 122.820 0.106 0.000 3.048 32 A HA 0.548 4.869 4.320 0.000 0.000 0.264 32 A C -0.204 177.274 177.584 -0.178 0.000 1.796 32 A CA -0.070 51.980 52.037 0.022 0.000 1.445 32 A CB -0.529 18.552 19.000 0.134 0.000 1.074 32 A HN 0.319 nan 8.150 nan 0.000 0.621 33 V N 0.094 119.864 119.914 -0.241 0.000 2.932 33 V HA 0.767 4.888 4.120 0.000 0.000 0.307 33 V C -0.144 175.776 176.094 -0.291 0.000 1.147 33 V CA -0.096 61.931 62.300 -0.455 0.000 0.951 33 V CB 2.044 33.276 31.823 -0.985 0.000 1.031 33 V HN 0.946 nan 8.190 nan 0.000 0.426 34 A N 3.279 125.867 122.820 -0.386 0.000 2.475 34 A HA 0.916 5.236 4.320 0.000 0.000 0.301 34 A C -2.051 175.221 177.584 -0.520 0.000 1.059 34 A CA -0.537 51.313 52.037 -0.312 0.000 0.710 34 A CB 1.366 20.213 19.000 -0.254 0.000 1.288 34 A HN 0.768 nan 8.150 nan 0.000 0.408 35 W N 0.457 121.591 121.300 -0.277 0.000 2.632 35 W HA 0.683 5.343 4.660 -0.000 0.000 0.328 35 W C -1.035 175.287 176.519 -0.328 0.000 1.044 35 W CA 0.035 57.301 57.345 -0.132 0.000 1.225 35 W CB 1.479 30.946 29.460 0.012 0.000 1.396 35 W HN 0.624 nan 8.180 nan 0.000 0.499 36 Y N 0.973 121.536 120.300 0.439 0.000 2.524 36 Y HA 0.422 4.972 4.550 0.000 0.000 0.344 36 Y C -0.020 176.034 175.900 0.256 0.000 1.012 36 Y CA -1.381 56.900 58.100 0.301 0.000 1.068 36 Y CB 2.035 40.663 38.460 0.281 0.000 1.249 36 Y HN 0.300 nan 8.280 nan 0.000 0.468 37 Q N 2.121 122.044 119.800 0.205 0.000 2.342 37 Q HA 0.426 4.767 4.340 0.000 0.000 0.267 37 Q C -1.647 174.294 176.000 -0.098 0.000 1.038 37 Q CA -0.885 54.803 55.803 -0.192 0.000 0.832 37 Q CB 2.137 30.726 28.738 -0.250 0.000 1.323 37 Q HN 0.808 nan 8.270 nan 0.000 0.448 38 Q N 3.072 122.751 119.800 -0.203 0.000 2.294 38 Q HA 0.312 4.652 4.340 0.000 0.000 0.264 38 Q C -1.492 174.419 176.000 -0.148 0.000 0.992 38 Q CA -0.609 55.142 55.803 -0.086 0.000 0.747 38 Q CB 1.467 30.237 28.738 0.053 0.000 1.262 38 Q HN 0.486 nan 8.270 nan 0.000 0.452 39 K N 3.375 123.722 120.400 -0.089 0.000 2.219 39 K HA 0.276 4.597 4.320 0.000 0.000 0.258 39 K C -2.350 174.246 176.600 -0.006 0.000 1.008 39 K CA -1.166 55.096 56.287 -0.043 0.000 0.928 39 K CB 0.239 32.756 32.500 0.028 0.000 0.983 39 K HN 0.399 nan 8.250 nan 0.000 0.484 40 P HA 0.014 nan 4.420 nan 0.000 0.267 40 P C 0.073 177.404 177.300 0.052 0.000 1.205 40 P CA 0.333 63.477 63.100 0.072 0.000 0.765 40 P CB 0.535 32.334 31.700 0.165 0.000 0.828 41 G N 1.741 110.559 108.800 0.029 0.000 2.273 41 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 41 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 41 G C -0.076 174.826 174.900 0.003 0.000 1.047 41 G CA 0.083 45.192 45.100 0.014 0.000 0.869 41 G HN 0.608 nan 8.290 nan 0.000 0.502 42 K N -1.040 119.356 120.400 -0.007 0.000 2.536 42 K HA 0.771 5.091 4.320 0.000 0.000 0.269 42 K C 0.153 176.732 176.600 -0.035 0.000 0.965 42 K CA -0.215 56.064 56.287 -0.013 0.000 0.860 42 K CB 1.676 34.176 32.500 0.000 0.000 1.423 42 K HN 0.787 nan 8.250 nan 0.000 0.438 43 A N 2.439 125.235 122.820 -0.039 0.000 2.440 43 A HA 0.435 4.755 4.320 0.000 0.000 0.251 43 A C -2.117 175.435 177.584 -0.052 0.000 1.089 43 A CA -0.748 51.251 52.037 -0.063 0.000 0.779 43 A CB -0.627 18.340 19.000 -0.054 0.000 1.022 43 A HN 0.288 nan 8.150 nan 0.000 0.492 44 P HA 0.137 nan 4.420 nan 0.000 0.269 44 P C -0.533 176.791 177.300 0.039 0.000 1.211 44 P CA 0.277 63.354 63.100 -0.038 0.000 0.781 44 P CB 0.373 31.976 31.700 -0.162 0.000 0.877 45 K N 0.976 121.455 120.400 0.131 0.000 2.427 45 K HA 0.395 4.715 4.320 0.000 0.000 0.252 45 K C -0.961 175.790 176.600 0.252 0.000 0.931 45 K CA -1.117 55.264 56.287 0.156 0.000 0.793 45 K CB 1.797 34.348 32.500 0.086 0.000 1.211 45 K HN 0.233 nan 8.250 nan 0.000 0.426 46 L N 4.296 125.620 121.223 0.169 0.000 2.410 46 L HA 0.119 4.460 4.340 0.000 0.000 0.273 46 L C 0.200 177.072 176.870 0.003 0.000 1.144 46 L CA 0.619 55.417 54.840 -0.070 0.000 0.863 46 L CB 0.186 42.011 42.059 -0.390 0.000 1.140 46 L HN 0.745 nan 8.230 nan 0.000 0.463 47 L N 4.972 126.181 121.223 -0.023 0.000 2.453 47 L HA 0.317 4.657 4.340 0.000 0.000 0.190 47 L C -0.087 176.888 176.870 0.175 0.000 1.093 47 L CA -0.055 54.815 54.840 0.050 0.000 0.834 47 L CB 0.087 42.116 42.059 -0.049 0.000 1.090 47 L HN 0.409 nan 8.230 nan 0.000 0.489 48 I N -0.210 120.460 120.570 0.167 0.000 2.608 48 I HA 0.329 4.499 4.170 0.000 0.000 0.295 48 I C -1.064 175.188 176.117 0.225 0.000 1.049 48 I CA -0.689 60.750 61.300 0.232 0.000 1.063 48 I CB 1.686 39.863 38.000 0.294 0.000 1.248 48 I HN 0.058 nan 8.210 nan 0.000 0.424 49 Y N 1.712 122.092 120.300 0.132 0.000 2.581 49 Y HA 0.594 5.144 4.550 0.000 0.000 0.345 49 Y C 0.499 176.501 175.900 0.170 0.000 1.036 49 Y CA -1.629 56.510 58.100 0.065 0.000 1.042 49 Y CB 1.419 39.883 38.460 0.006 0.000 1.289 49 Y HN 0.603 nan 8.280 nan 0.000 0.471 50 S N 1.125 116.918 115.700 0.155 0.000 3.706 50 S HA -0.080 4.390 4.470 0.000 0.000 0.363 50 S C 1.000 175.722 174.600 0.203 0.000 0.999 50 S CA 1.277 59.557 58.200 0.132 0.000 1.143 50 S CB -1.697 61.518 63.200 0.025 0.000 0.902 50 S HN 2.570 nan 8.310 nan 0.000 0.476 51 A N -0.826 122.108 122.820 0.190 0.000 2.066 51 A HA -0.340 3.980 4.320 0.000 0.000 0.231 51 A C 1.689 179.428 177.584 0.260 0.000 0.465 51 A CA 2.565 54.783 52.037 0.301 0.000 1.110 51 A CB -2.468 16.755 19.000 0.372 0.000 1.434 51 A HN 2.238 nan 8.150 nan 0.000 0.706 52 S N -2.785 113.005 115.700 0.150 0.000 2.733 52 S HA 0.556 5.026 4.470 0.000 0.000 0.270 52 S C 0.004 174.508 174.600 -0.161 0.000 1.062 52 S CA 0.285 58.483 58.200 -0.003 0.000 1.256 52 S CB -0.032 63.111 63.200 -0.094 0.000 1.187 52 S HN 0.734 nan 8.310 nan 0.000 0.666 53 F N 2.724 122.509 119.950 -0.276 0.000 2.472 53 F HA 0.502 5.029 4.527 0.000 0.000 0.364 53 F C 0.211 175.829 175.800 -0.303 0.000 1.090 53 F CA -1.060 56.689 58.000 -0.419 0.000 1.188 53 F CB 0.743 39.238 39.000 -0.841 0.000 1.105 53 F HN 0.143 nan 8.300 nan 0.000 0.536 54 L N 6.291 127.547 121.223 0.056 0.000 2.361 54 L HA 0.153 4.493 4.340 0.000 0.000 0.278 54 L C -0.490 176.580 176.870 0.333 0.000 1.113 54 L CA -0.270 54.670 54.840 0.167 0.000 0.849 54 L CB -0.341 41.785 42.059 0.111 0.000 1.155 54 L HN 0.472 nan 8.230 nan 0.000 0.452 55 Y N 4.163 124.635 120.300 0.287 0.000 2.597 55 Y HA 0.064 4.614 4.550 0.000 0.000 0.336 55 Y C 0.858 176.862 175.900 0.174 0.000 1.216 55 Y CA 0.214 58.495 58.100 0.301 0.000 1.463 55 Y CB 0.640 39.219 38.460 0.197 0.000 1.303 55 Y HN 0.741 nan 8.280 nan 0.000 0.576 56 S N 3.386 118.760 115.700 -0.543 0.000 2.549 56 S HA 0.356 4.826 4.470 0.000 0.000 0.286 56 S C 0.988 175.332 174.600 -0.426 0.000 1.314 56 S CA 0.953 58.898 58.200 -0.424 0.000 1.062 56 S CB -0.416 62.541 63.200 -0.404 0.000 0.865 56 S HN 1.394 nan 8.310 nan 0.000 0.498 57 G N 3.096 111.799 108.800 -0.162 0.000 2.358 57 G HA2 -0.252 3.708 3.960 0.000 0.000 0.224 57 G HA3 -0.252 3.708 3.960 0.000 0.000 0.224 57 G C 0.150 175.056 174.900 0.011 0.000 1.073 57 G CA -0.058 44.999 45.100 -0.072 0.000 0.635 57 G HN 0.975 nan 8.290 nan 0.000 0.509 58 V N 4.049 123.982 119.914 0.031 0.000 2.599 58 V HA 0.352 4.473 4.120 0.000 0.000 0.300 58 V C -1.025 175.174 176.094 0.176 0.000 1.034 58 V CA -0.497 61.858 62.300 0.092 0.000 1.115 58 V CB 0.774 32.640 31.823 0.071 0.000 0.934 58 V HN 0.307 nan 8.190 nan 0.000 0.485 59 P HA 0.031 nan 4.420 nan 0.000 0.269 59 P C 0.885 178.330 177.300 0.241 0.000 1.217 59 P CA 0.139 63.399 63.100 0.268 0.000 0.783 59 P CB 0.428 32.318 31.700 0.316 0.000 0.898 60 S N 2.383 118.147 115.700 0.106 0.000 2.453 60 S HA -0.167 4.304 4.470 0.000 0.000 0.231 60 S C 1.591 176.194 174.600 0.004 0.000 1.005 60 S CA 0.544 58.777 58.200 0.056 0.000 0.949 60 S CB -0.673 62.539 63.200 0.019 0.000 0.774 60 S HN 0.533 nan 8.310 nan 0.000 0.510 61 R N -0.070 120.387 120.500 -0.072 0.000 2.152 61 R HA 0.059 4.399 4.340 0.000 0.000 0.232 61 R C -0.180 175.942 176.300 -0.297 0.000 1.117 61 R CA 0.476 56.443 56.100 -0.222 0.000 0.981 61 R CB -0.835 29.264 30.300 -0.335 0.000 0.870 61 R HN 0.412 nan 8.270 nan 0.000 0.451 62 F N 1.780 121.710 119.950 -0.034 0.000 2.484 62 F HA 0.229 4.756 4.527 0.000 0.000 0.360 62 F C 0.647 176.410 175.800 -0.061 0.000 1.101 62 F CA 0.191 58.161 58.000 -0.050 0.000 1.251 62 F CB 1.324 40.327 39.000 0.006 0.000 1.132 62 F HN 0.054 nan 8.300 nan 0.000 0.570 63 S N 1.888 117.632 115.700 0.073 0.000 2.584 63 S HA 0.685 5.155 4.470 0.000 0.000 0.280 63 S C -0.771 173.792 174.600 -0.063 0.000 1.162 63 S CA -0.544 57.650 58.200 -0.010 0.000 0.951 63 S CB 0.904 64.071 63.200 -0.055 0.000 1.108 63 S HN 1.020 nan 8.310 nan 0.000 0.464 64 G N 1.650 110.430 108.800 -0.032 0.000 2.417 64 G HA2 0.773 4.733 3.960 0.000 0.000 0.334 64 G HA3 0.773 4.733 3.960 0.000 0.000 0.334 64 G C -0.492 174.419 174.900 0.019 0.000 1.150 64 G CA -0.275 44.822 45.100 -0.005 0.000 0.923 64 G HN 1.731 nan 8.290 nan 0.000 0.485 65 S N -0.803 114.945 115.700 0.080 0.000 2.567 65 S HA 0.899 5.369 4.470 0.000 0.000 0.270 65 S C -0.339 174.336 174.600 0.125 0.000 1.152 65 S CA 0.151 58.390 58.200 0.064 0.000 0.835 65 S CB 1.594 64.789 63.200 -0.008 0.000 1.115 65 S HN 2.639 nan 8.310 nan 0.000 0.459 66 G N 0.074 108.894 108.800 0.033 0.000 2.362 66 G HA2 0.466 4.426 3.960 0.000 0.000 0.656 66 G HA3 0.466 4.426 3.960 0.000 0.000 0.656 66 G C -0.744 174.001 174.900 -0.259 0.000 1.376 66 G CA -0.017 44.993 45.100 -0.150 0.000 0.971 66 G HN 2.107 nan 8.290 nan 0.000 0.636 67 S N -0.569 114.803 115.700 -0.546 0.000 2.542 67 S HA 0.825 5.295 4.470 0.000 0.000 0.276 67 S C 0.973 175.292 174.600 -0.470 0.000 1.148 67 S CA 1.263 59.221 58.200 -0.404 0.000 0.886 67 S CB 1.068 64.193 63.200 -0.124 0.000 1.109 67 S HN 3.023 nan 8.310 nan 0.000 0.458 68 G N 3.011 111.654 108.800 -0.262 0.000 4.951 68 G HA2 -0.327 3.633 3.960 0.000 0.000 0.295 68 G HA3 -0.327 3.633 3.960 0.000 0.000 0.295 68 G C 0.855 175.682 174.900 -0.122 0.000 1.540 68 G CA 1.269 46.282 45.100 -0.146 0.000 1.044 68 G HN 2.053 nan 8.290 nan 0.000 0.731 69 T N -2.065 112.370 114.554 -0.199 0.000 3.016 69 T HA 0.523 4.873 4.350 0.000 0.000 0.271 69 T C -0.125 174.528 174.700 -0.079 0.000 0.968 69 T CA 1.044 63.103 62.100 -0.067 0.000 0.891 69 T CB 1.008 69.848 68.868 -0.046 0.000 1.149 69 T HN 0.457 nan 8.240 nan 0.000 0.524 70 D N 0.457 120.654 120.400 -0.337 0.000 2.863 70 D HA 0.638 5.278 4.640 0.000 0.000 0.245 70 D C -1.532 174.493 176.300 -0.458 0.000 1.211 70 D CA -0.303 53.574 54.000 -0.205 0.000 0.888 70 D CB 1.485 42.210 40.800 -0.125 0.000 1.483 70 D HN 0.158 nan 8.370 nan 0.000 0.533 71 F N 0.395 120.423 119.950 0.129 0.000 2.576 71 F HA 0.666 5.193 4.527 0.000 0.000 0.313 71 F C 0.258 176.235 175.800 0.295 0.000 1.078 71 F CA -0.912 57.221 58.000 0.222 0.000 0.921 71 F CB 2.397 41.568 39.000 0.284 0.000 1.232 71 F HN 0.085 nan 8.300 nan 0.000 0.459 72 T N 1.002 115.777 114.554 0.369 0.000 2.928 72 T HA 0.560 4.910 4.350 0.000 0.000 0.296 72 T C -1.222 173.315 174.700 -0.271 0.000 1.000 72 T CA -0.687 61.458 62.100 0.076 0.000 0.989 72 T CB 1.167 70.026 68.868 -0.014 0.000 1.005 72 T HN 0.740 nan 8.240 nan 0.000 0.442 73 L N 3.161 123.833 121.223 -0.919 0.000 2.371 73 L HA 0.624 4.964 4.340 0.000 0.000 0.272 73 L C -0.481 176.066 176.870 -0.539 0.000 1.124 73 L CA -0.179 54.001 54.840 -1.100 0.000 0.816 73 L CB 1.213 42.240 42.059 -1.719 0.000 1.129 73 L HN 0.919 nan 8.230 nan 0.000 0.448 74 T N 5.730 120.070 114.554 -0.357 0.000 2.937 74 T HA 0.473 4.823 4.350 0.000 0.000 0.297 74 T C -0.355 174.204 174.700 -0.237 0.000 0.991 74 T CA -0.295 61.654 62.100 -0.253 0.000 0.990 74 T CB 1.080 69.839 68.868 -0.181 0.000 0.991 74 T HN 0.329 nan 8.240 nan 0.000 0.440 75 I N 3.017 123.420 120.570 -0.279 0.000 2.321 75 I HA 0.217 4.387 4.170 0.000 0.000 0.291 75 I C 1.552 177.511 176.117 -0.263 0.000 0.998 75 I CA -0.435 60.652 61.300 -0.355 0.000 1.227 75 I CB 1.717 39.476 38.000 -0.401 0.000 1.368 75 I HN 0.750 nan 8.210 nan 0.000 0.466 76 S N 2.863 118.412 115.700 -0.252 0.000 2.371 76 S HA -0.021 4.449 4.470 0.000 0.000 0.221 76 S C 1.000 175.509 174.600 -0.152 0.000 1.036 76 S CA 0.119 58.215 58.200 -0.173 0.000 0.965 76 S CB 0.150 63.261 63.200 -0.147 0.000 0.845 76 S HN 0.556 nan 8.310 nan 0.000 0.475 77 S N 1.386 116.982 115.700 -0.173 0.000 2.542 77 S HA 0.528 4.998 4.470 0.000 0.000 0.245 77 S C -0.598 173.914 174.600 -0.147 0.000 1.325 77 S CA -0.847 57.273 58.200 -0.133 0.000 1.176 77 S CB -0.052 63.084 63.200 -0.108 0.000 1.045 77 S HN 0.417 nan 8.310 nan 0.000 0.481 78 L N 4.134 125.282 121.223 -0.126 0.000 2.499 78 L HA 0.333 4.674 4.340 0.000 0.000 0.281 78 L C 0.112 176.942 176.870 -0.066 0.000 1.234 78 L CA 1.318 56.094 54.840 -0.106 0.000 0.839 78 L CB 0.460 42.479 42.059 -0.067 0.000 1.104 78 L HN 0.613 nan 8.230 nan 0.000 0.500 79 Q N 3.998 123.779 119.800 -0.032 0.000 2.484 79 Q HA 0.392 4.732 4.340 0.000 0.000 0.285 79 Q C -2.002 174.021 176.000 0.040 0.000 1.097 79 Q CA -1.681 54.121 55.803 -0.001 0.000 0.802 79 Q CB 1.320 30.063 28.738 0.008 0.000 1.444 79 Q HN 0.345 nan 8.270 nan 0.000 0.429 80 P HA -0.157 nan 4.420 nan 0.000 0.218 80 P C 0.799 178.155 177.300 0.093 0.000 1.149 80 P CA 1.276 64.398 63.100 0.038 0.000 0.817 80 P CB 0.323 32.022 31.700 -0.002 0.000 0.785 81 E N -0.561 119.700 120.200 0.101 0.000 2.478 81 E HA -0.126 4.224 4.350 0.000 0.000 0.198 81 E C 0.274 176.998 176.600 0.206 0.000 1.046 81 E CA 0.858 57.341 56.400 0.138 0.000 0.870 81 E CB -0.772 29.000 29.700 0.119 0.000 0.818 81 E HN 0.286 nan 8.360 nan 0.000 0.527 82 D N 0.742 121.280 120.400 0.229 0.000 2.328 82 D HA 0.024 4.664 4.640 0.000 0.000 0.221 82 D C -0.200 176.290 176.300 0.317 0.000 1.072 82 D CA -0.176 54.014 54.000 0.318 0.000 0.850 82 D CB -0.551 40.421 40.800 0.287 0.000 0.922 82 D HN 0.123 nan 8.370 nan 0.000 0.516 83 F N 2.135 122.165 119.950 0.133 0.000 2.557 83 F HA 0.293 4.820 4.527 0.000 0.000 0.384 83 F C 0.217 176.064 175.800 0.078 0.000 1.057 83 F CA -0.341 57.722 58.000 0.106 0.000 1.169 83 F CB 0.068 39.098 39.000 0.049 0.000 1.070 83 F HN -0.019 nan 8.300 nan 0.000 0.554 84 A N 3.780 126.242 122.820 -0.595 0.000 2.483 84 A HA 0.631 4.951 4.320 0.000 0.000 0.294 84 A C -0.934 176.325 177.584 -0.542 0.000 1.077 84 A CA -0.798 50.877 52.037 -0.604 0.000 0.633 84 A CB 0.772 19.441 19.000 -0.552 0.000 1.318 84 A HN 0.511 nan 8.150 nan 0.000 0.455 85 T N 0.566 114.806 114.554 -0.523 0.000 2.888 85 T HA 0.677 5.027 4.350 0.000 0.000 0.284 85 T C -1.503 172.839 174.700 -0.597 0.000 1.017 85 T CA 0.169 62.017 62.100 -0.420 0.000 1.022 85 T CB 0.641 69.286 68.868 -0.372 0.000 1.013 85 T HN 0.377 nan 8.240 nan 0.000 0.465 86 Y N 1.028 121.159 120.300 -0.282 0.000 2.376 86 Y HA 0.567 5.117 4.550 0.000 0.000 0.340 86 Y C -0.719 175.112 175.900 -0.115 0.000 0.965 86 Y CA -1.027 57.039 58.100 -0.058 0.000 1.078 86 Y CB 1.317 39.833 38.460 0.093 0.000 1.193 86 Y HN 0.580 nan 8.280 nan 0.000 0.452 87 Y N 1.205 121.779 120.300 0.457 0.000 2.509 87 Y HA 0.562 5.112 4.550 0.000 0.000 0.341 87 Y C -0.171 175.905 175.900 0.294 0.000 1.038 87 Y CA -1.302 57.019 58.100 0.369 0.000 1.089 87 Y CB 1.720 40.382 38.460 0.337 0.000 1.241 87 Y HN 0.697 nan 8.280 nan 0.000 0.468 88 c N 3.941 122.599 118.600 0.097 0.000 2.322 88 c HA 0.617 5.187 4.570 0.000 0.000 0.324 88 c C -0.852 173.064 174.090 -0.291 0.000 1.284 88 c CA -0.266 55.715 56.329 -0.580 0.000 1.606 88 c CB 0.420 42.292 42.510 -1.064 0.000 2.251 88 c HN 0.880 nan 8.230 nan 0.000 0.502 89 Q N 3.841 123.423 119.800 -0.363 0.000 2.340 89 Q HA 0.528 4.868 4.340 0.000 0.000 0.268 89 Q C -1.227 174.537 176.000 -0.393 0.000 1.031 89 Q CA -0.127 55.438 55.803 -0.398 0.000 0.804 89 Q CB 2.070 30.527 28.738 -0.468 0.000 1.286 89 Q HN 0.940 nan 8.270 nan 0.000 0.448 90 Q N 1.076 120.674 119.800 -0.338 0.000 2.274 90 Q HA 0.509 4.849 4.340 0.000 0.000 0.260 90 Q C -0.638 175.258 176.000 -0.174 0.000 0.974 90 Q CA -0.524 55.128 55.803 -0.252 0.000 0.876 90 Q CB 1.975 30.593 28.738 -0.201 0.000 1.297 90 Q HN 0.481 nan 8.270 nan 0.000 0.446 91 S N 0.522 116.162 115.700 -0.101 0.000 2.540 91 S HA 0.118 4.588 4.470 0.000 0.000 0.222 91 S C -0.377 174.220 174.600 -0.004 0.000 1.008 91 S CA -0.379 57.782 58.200 -0.065 0.000 0.939 91 S CB -0.185 62.978 63.200 -0.061 0.000 0.865 91 S HN 0.609 nan 8.310 nan 0.000 0.499 92 Y N 3.341 123.590 120.300 -0.086 0.000 2.457 92 Y HA 0.385 4.935 4.550 0.000 0.000 0.341 92 Y C 0.466 176.334 175.900 -0.054 0.000 1.240 92 Y CA 0.563 58.632 58.100 -0.052 0.000 1.437 92 Y CB 0.145 38.583 38.460 -0.036 0.000 1.328 92 Y HN 0.416 nan 8.280 nan 0.000 0.588 93 A N 2.133 124.897 122.820 -0.092 0.000 2.435 93 A HA -0.206 4.114 4.320 0.000 0.000 0.686 93 A C 1.006 178.546 177.584 -0.073 0.000 0.138 93 A CA 0.470 52.490 52.037 -0.028 0.000 0.024 93 A CB -1.973 17.070 19.000 0.073 0.000 3.974 93 A HN 1.401 nan 8.150 nan 0.000 0.548 94 T N 0.114 114.628 114.554 -0.066 0.000 2.985 94 T HA 0.296 4.647 4.350 0.000 0.000 0.266 94 T C 0.700 175.368 174.700 -0.053 0.000 1.076 94 T CA 1.505 63.564 62.100 -0.068 0.000 1.135 94 T CB -0.447 68.386 68.868 -0.059 0.000 0.890 94 T HN 1.011 nan 8.240 nan 0.000 0.480 95 L N 3.316 124.514 121.223 -0.041 0.000 2.272 95 L HA 0.514 4.854 4.340 0.000 0.000 0.289 95 L C -2.249 174.590 176.870 -0.052 0.000 1.032 95 L CA -2.565 52.251 54.840 -0.040 0.000 0.810 95 L CB 1.466 43.509 42.059 -0.027 0.000 1.205 95 L HN 0.094 nan 8.230 nan 0.000 0.422 96 P HA 0.280 nan 4.420 nan 0.000 0.276 96 P C -0.796 176.427 177.300 -0.127 0.000 1.252 96 P CA -0.274 62.752 63.100 -0.125 0.000 0.802 96 P CB 1.387 32.986 31.700 -0.168 0.000 1.035 97 T N -1.925 112.514 114.554 -0.191 0.000 3.032 97 T HA 0.566 4.916 4.350 0.000 0.000 0.312 97 T C -0.588 173.963 174.700 -0.248 0.000 1.078 97 T CA -0.615 61.407 62.100 -0.130 0.000 1.028 97 T CB 0.200 69.037 68.868 -0.051 0.000 1.091 97 T HN 0.051 nan 8.240 nan 0.000 0.457 98 F N 1.614 121.506 119.950 -0.097 0.000 2.389 98 F HA 0.637 5.164 4.527 0.000 0.000 0.337 98 F C 1.117 176.902 175.800 -0.025 0.000 1.112 98 F CA -0.506 57.439 58.000 -0.092 0.000 1.192 98 F CB 0.851 39.718 39.000 -0.222 0.000 1.185 98 F HN 0.553 nan 8.300 nan 0.000 0.552 99 E N 0.560 120.889 120.200 0.215 0.000 2.330 99 E HA 0.151 4.501 4.350 0.000 0.000 0.256 99 E C 1.071 177.844 176.600 0.289 0.000 1.146 99 E CA -0.380 56.127 56.400 0.179 0.000 0.945 99 E CB 0.420 30.178 29.700 0.098 0.000 1.182 99 E HN 0.488 nan 8.360 nan 0.000 0.480 100 Q N 0.260 120.184 119.800 0.206 0.000 2.181 100 Q HA -0.004 4.336 4.340 0.000 0.000 0.205 100 Q C 0.367 176.508 176.000 0.236 0.000 0.980 100 Q CA 1.214 57.137 55.803 0.201 0.000 0.862 100 Q CB -0.541 28.272 28.738 0.124 0.000 0.905 100 Q HN 0.587 nan 8.270 nan 0.000 0.429 101 G N 0.179 109.082 108.800 0.171 0.000 2.712 101 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 101 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 101 G C -0.907 173.950 174.900 -0.072 0.000 1.181 101 G CA -0.270 44.758 45.100 -0.121 0.000 0.762 101 G HN 0.148 nan 8.290 nan 0.000 0.641 102 T N 3.244 117.752 114.554 -0.077 0.000 2.791 102 T HA 0.491 4.841 4.350 0.000 0.000 0.288 102 T C 0.207 174.913 174.700 0.010 0.000 0.999 102 T CA -0.601 61.513 62.100 0.022 0.000 0.952 102 T CB 1.462 70.389 68.868 0.098 0.000 0.938 102 T HN 0.540 nan 8.240 nan 0.000 0.444 103 K N 3.695 124.095 120.400 -0.001 0.000 2.285 103 K HA 0.362 4.682 4.320 0.000 0.000 0.286 103 K C -0.869 175.757 176.600 0.043 0.000 1.072 103 K CA -0.355 55.921 56.287 -0.019 0.000 0.913 103 K CB 0.799 33.296 32.500 -0.006 0.000 1.067 103 K HN 0.363 nan 8.250 nan 0.000 0.479 104 V N 4.834 124.780 119.914 0.052 0.000 2.333 104 V HA 0.209 4.329 4.120 0.000 0.000 0.274 104 V C 0.244 176.439 176.094 0.169 0.000 1.028 104 V CA -0.632 61.738 62.300 0.117 0.000 0.851 104 V CB 1.203 33.140 31.823 0.190 0.000 1.000 104 V HN 0.665 nan 8.190 nan 0.000 0.456 105 E N 4.851 125.184 120.200 0.221 0.000 2.175 105 E HA 0.410 4.760 4.350 0.000 0.000 0.278 105 E C -0.872 175.886 176.600 0.263 0.000 0.969 105 E CA -0.838 55.767 56.400 0.343 0.000 0.796 105 E CB 1.319 31.207 29.700 0.314 0.000 1.104 105 E HN 0.445 nan 8.360 nan 0.000 0.395 106 I N 3.547 124.277 120.570 0.267 0.000 2.529 106 I HA 0.155 4.325 4.170 0.000 0.000 0.284 106 I C 0.251 176.423 176.117 0.091 0.000 1.082 106 I CA -0.008 61.368 61.300 0.127 0.000 1.406 106 I CB 0.734 38.762 38.000 0.047 0.000 1.405 106 I HN 0.464 nan 8.210 nan 0.000 0.548 107 K N 6.379 126.789 120.400 0.016 0.000 2.394 107 K HA 0.540 4.860 4.320 0.000 0.000 0.260 107 K C -0.540 175.935 176.600 -0.207 0.000 0.967 107 K CA -0.596 55.678 56.287 -0.021 0.000 0.855 107 K CB 1.334 33.869 32.500 0.059 0.000 1.101 107 K HN 0.724 nan 8.250 nan 0.000 0.433 108 R N 0.453 120.629 120.500 -0.540 0.000 2.885 108 R HA 0.495 4.835 4.340 0.000 0.000 0.260 108 R C -0.678 175.357 176.300 -0.442 0.000 1.107 108 R CA -0.850 54.960 56.100 -0.482 0.000 0.978 108 R CB -0.061 29.937 30.300 -0.504 0.000 1.227 108 R HN 0.481 nan 8.270 nan 0.000 0.473 109 T N -1.439 112.979 114.554 -0.227 0.000 2.748 109 T HA 0.265 4.615 4.350 0.000 0.000 0.304 109 T C 0.411 175.129 174.700 0.028 0.000 1.041 109 T CA -0.760 61.299 62.100 -0.068 0.000 1.033 109 T CB 0.570 69.418 68.868 -0.032 0.000 0.995 109 T HN 0.309 nan 8.240 nan 0.000 0.536 110 V N 1.568 121.558 119.914 0.126 0.000 2.572 110 V HA 0.504 4.624 4.120 0.000 0.000 0.291 110 V C 0.652 176.863 176.094 0.195 0.000 1.039 110 V CA -0.065 62.367 62.300 0.218 0.000 1.055 110 V CB 0.038 31.941 31.823 0.133 0.000 0.969 110 V HN 1.217 nan 8.190 nan 0.000 0.482 111 A N 4.882 127.882 122.820 0.301 0.000 2.359 111 A HA 0.870 5.190 4.320 0.000 0.000 0.303 111 A C -0.080 177.727 177.584 0.371 0.000 1.066 111 A CA -0.285 51.908 52.037 0.261 0.000 0.730 111 A CB 1.415 20.541 19.000 0.210 0.000 1.211 111 A HN 1.181 nan 8.150 nan 0.000 0.439 112 A N 3.721 126.704 122.820 0.272 0.000 2.302 112 A HA 0.816 5.136 4.320 0.000 0.000 0.285 112 A C -2.390 175.302 177.584 0.181 0.000 1.105 112 A CA -1.568 50.636 52.037 0.277 0.000 0.816 112 A CB -0.051 19.053 19.000 0.172 0.000 1.067 112 A HN 0.615 nan 8.150 nan 0.000 0.489 113 P HA 0.205 nan 4.420 nan 0.000 0.278 113 P C -0.613 176.692 177.300 0.008 0.000 1.238 113 P CA -0.161 62.958 63.100 0.031 0.000 0.794 113 P CB 1.026 32.565 31.700 -0.269 0.000 0.955 114 S N 1.419 117.160 115.700 0.068 0.000 2.416 114 S HA 0.248 4.718 4.470 0.000 0.000 0.287 114 S C 0.365 174.896 174.600 -0.115 0.000 1.139 114 S CA -0.567 57.615 58.200 -0.030 0.000 1.058 114 S CB 0.022 63.305 63.200 0.138 0.000 0.967 114 S HN 0.185 nan 8.310 nan 0.000 0.495 115 V N 4.909 124.631 119.914 -0.319 0.000 2.546 115 V HA 0.521 4.641 4.120 0.000 0.000 0.284 115 V C -0.417 175.330 176.094 -0.577 0.000 1.050 115 V CA -0.255 61.880 62.300 -0.274 0.000 0.981 115 V CB 0.290 31.978 31.823 -0.226 0.000 0.990 115 V HN 0.710 nan 8.190 nan 0.000 0.474 116 F N 3.524 123.417 119.950 -0.096 0.000 2.599 116 F HA 0.674 5.201 4.527 0.000 0.000 0.311 116 F C -0.235 175.400 175.800 -0.276 0.000 1.076 116 F CA -0.632 57.235 58.000 -0.221 0.000 0.937 116 F CB 2.009 40.837 39.000 -0.286 0.000 1.282 116 F HN 0.261 nan 8.300 nan 0.000 0.460 117 I N 2.158 122.602 120.570 -0.210 0.000 2.533 117 I HA 0.488 4.658 4.170 0.000 0.000 0.290 117 I C -1.702 174.208 176.117 -0.344 0.000 1.056 117 I CA -0.659 60.577 61.300 -0.107 0.000 1.057 117 I CB 1.560 39.647 38.000 0.146 0.000 1.240 117 I HN 0.417 nan 8.210 nan 0.000 0.423 118 F N 7.735 127.770 119.950 0.143 0.000 2.467 118 F HA 0.571 5.098 4.527 0.000 0.000 0.336 118 F C -2.252 173.487 175.800 -0.102 0.000 1.123 118 F CA -2.241 55.760 58.000 0.001 0.000 0.964 118 F CB 1.148 40.154 39.000 0.010 0.000 1.136 118 F HN 0.230 nan 8.300 nan 0.000 0.447 119 P HA 0.353 nan 4.420 nan 0.000 0.278 119 P C -2.691 174.486 177.300 -0.204 0.000 1.266 119 P CA -1.937 60.898 63.100 -0.441 0.000 0.807 119 P CB 0.134 31.252 31.700 -0.971 0.000 1.094 120 P HA 0.056 nan 4.420 nan 0.000 0.268 120 P C 0.154 177.371 177.300 -0.138 0.000 1.205 120 P CA 0.176 63.124 63.100 -0.253 0.000 0.771 120 P CB 0.172 31.574 31.700 -0.497 0.000 0.858 121 S N 1.504 117.142 115.700 -0.104 0.000 2.579 121 S HA -0.002 4.468 4.470 0.000 0.000 0.275 121 S C 1.073 175.650 174.600 -0.038 0.000 1.345 121 S CA -0.188 57.975 58.200 -0.060 0.000 1.031 121 S CB 0.066 63.231 63.200 -0.058 0.000 0.892 121 S HN 0.359 nan 8.310 nan 0.000 0.529 122 D N 1.729 122.122 120.400 -0.013 0.000 2.183 122 D HA -0.071 4.570 4.640 0.000 0.000 0.203 122 D C 1.706 178.005 176.300 -0.002 0.000 0.969 122 D CA 0.854 54.858 54.000 0.007 0.000 0.842 122 D CB -0.044 40.765 40.800 0.016 0.000 0.957 122 D HN 0.814 nan 8.370 nan 0.000 0.484 123 E N 0.737 120.928 120.200 -0.014 0.000 2.077 123 E HA -0.196 4.154 4.350 0.000 0.000 0.193 123 E C 1.964 178.550 176.600 -0.024 0.000 0.989 123 E CA 0.750 57.139 56.400 -0.017 0.000 0.800 123 E CB 0.093 29.780 29.700 -0.022 0.000 0.746 123 E HN 0.247 nan 8.360 nan 0.000 0.452 124 Q N -0.007 119.770 119.800 -0.039 0.000 2.167 124 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 124 Q C 2.179 178.152 176.000 -0.045 0.000 0.970 124 Q CA 0.694 56.465 55.803 -0.053 0.000 0.855 124 Q CB 0.107 28.796 28.738 -0.082 0.000 0.911 124 Q HN 0.227 nan 8.270 nan 0.000 0.438 125 L N 1.141 122.346 121.223 -0.031 0.000 2.131 125 L HA -0.188 4.152 4.340 0.000 0.000 0.210 125 L C 2.047 178.921 176.870 0.007 0.000 1.092 125 L CA 1.706 56.545 54.840 -0.001 0.000 0.759 125 L CB -0.398 41.686 42.059 0.042 0.000 0.903 125 L HN 0.114 nan 8.230 nan 0.000 0.435 126 K N -0.792 119.609 120.400 0.002 0.000 2.211 126 K HA -0.146 4.174 4.320 0.000 0.000 0.204 126 K C 2.020 178.619 176.600 -0.002 0.000 1.047 126 K CA 1.517 57.806 56.287 0.003 0.000 0.935 126 K CB -0.344 32.156 32.500 -0.001 0.000 0.728 126 K HN 0.459 nan 8.250 nan 0.000 0.452 127 S N -0.279 115.415 115.700 -0.010 0.000 2.607 127 S HA 0.064 4.534 4.470 0.000 0.000 0.224 127 S C 1.331 175.926 174.600 -0.010 0.000 0.969 127 S CA 0.430 58.622 58.200 -0.013 0.000 0.927 127 S CB 0.041 63.227 63.200 -0.023 0.000 0.772 127 S HN 0.444 nan 8.310 nan 0.000 0.533 128 G N -0.208 108.590 108.800 -0.003 0.000 2.147 128 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 128 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 128 G C 0.066 174.964 174.900 -0.003 0.000 1.005 128 G CA 0.238 45.341 45.100 0.005 0.000 0.713 128 G HN 0.740 nan 8.290 nan 0.000 0.515 129 T N -0.493 114.047 114.554 -0.023 0.000 2.923 129 T HA 0.748 5.098 4.350 0.000 0.000 0.311 129 T C -0.378 174.261 174.700 -0.101 0.000 1.183 129 T CA 0.352 62.424 62.100 -0.048 0.000 1.020 129 T CB 1.957 70.794 68.868 -0.050 0.000 1.165 129 T HN 1.523 nan 8.240 nan 0.000 0.482 130 A N 1.925 124.652 122.820 -0.155 0.000 2.291 130 A HA 0.746 5.066 4.320 0.000 0.000 0.311 130 A C -0.293 177.104 177.584 -0.312 0.000 1.224 130 A CA -0.605 51.236 52.037 -0.327 0.000 0.821 130 A CB 0.825 19.506 19.000 -0.532 0.000 1.172 130 A HN 0.629 nan 8.150 nan 0.000 0.494 131 S N 1.338 116.865 115.700 -0.289 0.000 2.530 131 S HA 0.537 5.007 4.470 0.000 0.000 0.322 131 S C -0.414 174.045 174.600 -0.234 0.000 1.085 131 S CA -0.463 57.597 58.200 -0.233 0.000 1.096 131 S CB 1.291 64.401 63.200 -0.150 0.000 0.988 131 S HN 0.587 nan 8.310 nan 0.000 0.466 132 V N 4.188 123.945 119.914 -0.261 0.000 2.384 132 V HA 0.498 4.618 4.120 0.000 0.000 0.287 132 V C -0.125 175.989 176.094 0.033 0.000 1.020 132 V CA -0.680 61.538 62.300 -0.138 0.000 0.850 132 V CB 1.424 33.112 31.823 -0.225 0.000 0.987 132 V HN 0.638 nan 8.190 nan 0.000 0.436 133 V N 3.490 123.577 119.914 0.288 0.000 2.630 133 V HA 0.499 4.619 4.120 0.000 0.000 0.305 133 V C -0.199 176.285 176.094 0.651 0.000 1.046 133 V CA -0.488 62.072 62.300 0.434 0.000 0.934 133 V CB 1.955 33.940 31.823 0.270 0.000 1.003 133 V HN 0.992 nan 8.190 nan 0.000 0.451 134 c N 6.114 125.050 118.600 0.559 0.000 2.397 134 c HA 0.587 5.157 4.570 0.000 0.000 0.325 134 c C -0.760 173.498 174.090 0.281 0.000 1.201 134 c CA -0.630 55.892 56.329 0.323 0.000 1.377 134 c CB 0.477 42.967 42.510 -0.033 0.000 2.038 134 c HN 0.871 nan 8.230 nan 0.000 0.457 135 L N 7.255 128.673 121.223 0.325 0.000 2.294 135 L HA 0.579 4.919 4.340 0.000 0.000 0.283 135 L C -1.382 175.651 176.870 0.273 0.000 1.015 135 L CA -0.306 54.735 54.840 0.335 0.000 0.831 135 L CB 1.112 43.459 42.059 0.481 0.000 1.217 135 L HN 0.622 nan 8.230 nan 0.000 0.420 136 L N 5.519 126.853 121.223 0.185 0.000 2.282 136 L HA 0.356 4.696 4.340 0.000 0.000 0.287 136 L C 0.264 177.333 176.870 0.332 0.000 1.075 136 L CA 0.122 55.036 54.840 0.122 0.000 0.839 136 L CB 0.271 42.237 42.059 -0.154 0.000 1.219 136 L HN 0.532 nan 8.230 nan 0.000 0.434 137 N N 2.903 121.803 118.700 0.332 0.000 2.455 137 N HA 0.182 4.922 4.740 0.000 0.000 0.280 137 N C -0.350 175.351 175.510 0.319 0.000 1.055 137 N CA -0.250 52.992 53.050 0.319 0.000 0.961 137 N CB 0.267 38.947 38.487 0.321 0.000 1.121 137 N HN 0.496 nan 8.380 nan 0.000 0.476 138 N N 1.494 120.320 118.700 0.209 0.000 2.586 138 N HA -0.239 4.501 4.740 0.000 0.000 0.282 138 N C -1.493 174.122 175.510 0.175 0.000 1.171 138 N CA 0.689 53.797 53.050 0.096 0.000 0.733 138 N CB -1.301 37.235 38.487 0.082 0.000 0.910 138 N HN 0.447 nan 8.380 nan 0.000 0.548 139 F N -0.879 119.117 119.950 0.076 0.000 2.588 139 F HA 0.753 5.280 4.527 0.000 0.000 0.310 139 F C -1.024 174.921 175.800 0.242 0.000 1.082 139 F CA -1.368 56.687 58.000 0.092 0.000 0.929 139 F CB 1.266 40.191 39.000 -0.125 0.000 1.254 139 F HN 0.040 nan 8.300 nan 0.000 0.455 140 Y N 3.492 124.000 120.300 0.347 0.000 2.462 140 Y HA 0.705 5.255 4.550 0.000 0.000 0.346 140 Y C -2.737 173.455 175.900 0.487 0.000 0.976 140 Y CA -2.365 55.937 58.100 0.336 0.000 1.044 140 Y CB 2.735 41.281 38.460 0.144 0.000 1.230 140 Y HN 0.466 nan 8.280 nan 0.000 0.455 141 P HA 0.205 nan 4.420 nan 0.000 0.307 141 P C -0.042 177.253 177.300 -0.008 0.000 1.306 141 P CA -0.076 62.631 63.100 -0.655 0.000 0.742 141 P CB 0.636 32.041 31.700 -0.493 0.000 1.349 142 R N -0.642 119.719 120.500 -0.232 0.000 2.090 142 R HA -0.002 4.339 4.340 0.000 0.000 0.228 142 R C 0.034 176.386 176.300 0.087 0.000 1.110 142 R CA 1.015 56.954 56.100 -0.269 0.000 0.973 142 R CB -0.998 28.890 30.300 -0.685 0.000 0.869 142 R HN 0.233 nan 8.270 nan 0.000 0.440 143 E N 1.216 121.447 120.200 0.053 0.000 2.493 143 E HA 0.243 4.593 4.350 0.000 0.000 0.255 143 E C -0.891 175.806 176.600 0.161 0.000 0.999 143 E CA 0.992 57.433 56.400 0.068 0.000 0.934 143 E CB 1.174 30.887 29.700 0.022 0.000 0.940 143 E HN 0.506 nan 8.360 nan 0.000 0.473 144 A N 3.633 126.495 122.820 0.070 0.000 2.589 144 A HA 0.586 4.906 4.320 0.000 0.000 0.296 144 A C -1.240 176.323 177.584 -0.034 0.000 1.062 144 A CA -0.964 51.073 52.037 -0.000 0.000 0.686 144 A CB 1.510 20.400 19.000 -0.183 0.000 1.282 144 A HN 0.262 nan 8.150 nan 0.000 0.404 145 K N 1.698 122.065 120.400 -0.056 0.000 2.483 145 K HA 0.518 4.838 4.320 0.000 0.000 0.256 145 K C -1.208 175.334 176.600 -0.097 0.000 0.961 145 K CA -0.332 55.922 56.287 -0.056 0.000 0.873 145 K CB 1.651 34.128 32.500 -0.038 0.000 1.107 145 K HN 0.480 nan 8.250 nan 0.000 0.432 146 V N 3.669 123.521 119.914 -0.102 0.000 2.394 146 V HA 0.348 4.468 4.120 0.000 0.000 0.282 146 V C -0.096 175.906 176.094 -0.154 0.000 1.031 146 V CA -0.689 61.508 62.300 -0.171 0.000 0.881 146 V CB 1.522 33.235 31.823 -0.183 0.000 0.982 146 V HN 0.576 nan 8.190 nan 0.000 0.451 147 Q N 3.177 122.851 119.800 -0.210 0.000 2.337 147 Q HA 0.392 4.732 4.340 0.000 0.000 0.270 147 Q C -1.666 174.229 176.000 -0.175 0.000 1.043 147 Q CA -0.525 55.208 55.803 -0.116 0.000 0.794 147 Q CB 2.679 31.386 28.738 -0.051 0.000 1.281 147 Q HN 0.745 nan 8.270 nan 0.000 0.446 148 W N 2.521 123.831 121.300 0.015 0.000 2.331 148 W HA 0.342 5.002 4.660 0.000 0.000 0.306 148 W C -0.065 176.456 176.519 0.004 0.000 1.162 148 W CA -0.447 56.915 57.345 0.029 0.000 1.232 148 W CB 0.884 30.377 29.460 0.055 0.000 1.235 148 W HN 0.178 nan 8.180 nan 0.000 0.479 149 K N 2.407 122.929 120.400 0.203 0.000 2.240 149 K HA 0.460 4.780 4.320 0.000 0.000 0.271 149 K C -0.904 175.733 176.600 0.061 0.000 1.018 149 K CA -0.532 55.806 56.287 0.085 0.000 0.874 149 K CB 1.239 33.745 32.500 0.009 0.000 1.098 149 K HN 0.203 nan 8.250 nan 0.000 0.458 150 V N 4.196 124.081 119.914 -0.049 0.000 2.334 150 V HA 0.142 4.262 4.120 0.000 0.000 0.281 150 V C -0.414 175.483 176.094 -0.327 0.000 1.016 150 V CA -0.726 61.411 62.300 -0.273 0.000 0.832 150 V CB 1.171 32.828 31.823 -0.276 0.000 0.999 150 V HN 0.840 nan 8.190 nan 0.000 0.439 151 D N 4.609 124.807 120.400 -0.336 0.000 2.701 151 D HA -0.219 4.422 4.640 0.000 0.000 0.235 151 D C 1.198 177.425 176.300 -0.122 0.000 1.155 151 D CA 1.331 55.213 54.000 -0.196 0.000 0.649 151 D CB -0.746 39.984 40.800 -0.117 0.000 1.050 151 D HN 0.842 nan 8.370 nan 0.000 0.425 152 N N -2.411 116.224 118.700 -0.108 0.000 2.961 152 N HA -0.251 4.489 4.740 0.000 0.000 0.223 152 N C 0.020 175.498 175.510 -0.053 0.000 0.866 152 N CA 1.480 54.491 53.050 -0.066 0.000 1.030 152 N CB -1.105 37.351 38.487 -0.053 0.000 1.037 152 N HN 0.577 nan 8.380 nan 0.000 0.608 153 A N 0.970 123.747 122.820 -0.073 0.000 2.409 153 A HA 0.499 4.819 4.320 0.000 0.000 0.262 153 A C 0.426 177.987 177.584 -0.038 0.000 1.113 153 A CA -0.198 51.804 52.037 -0.058 0.000 0.790 153 A CB 0.380 19.331 19.000 -0.083 0.000 1.046 153 A HN 0.371 nan 8.150 nan 0.000 0.496 154 L N 2.734 123.951 121.223 -0.010 0.000 2.334 154 L HA 0.653 4.993 4.340 0.000 0.000 0.275 154 L C -0.297 176.589 176.870 0.027 0.000 1.036 154 L CA -0.401 54.453 54.840 0.022 0.000 0.807 154 L CB 1.289 43.360 42.059 0.021 0.000 1.231 154 L HN 0.859 nan 8.230 nan 0.000 0.438 155 Q N 3.025 122.861 119.800 0.059 0.000 2.281 155 Q HA 0.440 4.780 4.340 0.000 0.000 0.263 155 Q C -1.546 174.500 176.000 0.076 0.000 0.989 155 Q CA -0.808 55.025 55.803 0.050 0.000 0.852 155 Q CB 1.608 30.365 28.738 0.031 0.000 1.337 155 Q HN 0.665 nan 8.270 nan 0.000 0.418 156 S N 0.234 115.968 115.700 0.056 0.000 2.722 156 S HA 0.852 5.322 4.470 0.000 0.000 0.292 156 S C 0.935 175.561 174.600 0.043 0.000 1.135 156 S CA 0.027 58.263 58.200 0.060 0.000 1.003 156 S CB 1.490 64.718 63.200 0.047 0.000 1.067 156 S HN 1.512 nan 8.310 nan 0.000 0.546 157 G N 0.967 109.794 108.800 0.044 0.000 2.175 157 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 157 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 157 G C 0.069 174.978 174.900 0.016 0.000 0.982 157 G CA 0.228 45.345 45.100 0.028 0.000 0.641 157 G HN 1.237 nan 8.290 nan 0.000 0.527 158 N N -0.906 117.799 118.700 0.008 0.000 2.365 158 N HA 0.443 5.183 4.740 0.000 0.000 0.257 158 N C 0.092 175.567 175.510 -0.058 0.000 1.287 158 N CA 0.265 53.299 53.050 -0.026 0.000 0.882 158 N CB 0.915 39.379 38.487 -0.038 0.000 1.250 158 N HN 0.697 nan 8.380 nan 0.000 0.507 159 S N -0.517 115.179 115.700 -0.007 0.000 2.579 159 S HA 0.449 4.919 4.470 0.000 0.000 0.272 159 S C -1.340 173.299 174.600 0.065 0.000 1.141 159 S CA -0.699 57.508 58.200 0.012 0.000 0.843 159 S CB 2.545 65.795 63.200 0.083 0.000 1.122 159 S HN 0.216 nan 8.310 nan 0.000 0.468 160 Q N 0.274 120.121 119.800 0.078 0.000 2.451 160 Q HA 0.573 4.913 4.340 0.000 0.000 0.281 160 Q C -1.178 174.887 176.000 0.108 0.000 1.099 160 Q CA -0.878 54.971 55.803 0.077 0.000 0.806 160 Q CB 2.549 31.314 28.738 0.045 0.000 1.419 160 Q HN 0.767 nan 8.270 nan 0.000 0.427 161 E N 0.192 120.447 120.200 0.091 0.000 2.281 161 E HA 0.646 4.996 4.350 0.000 0.000 0.262 161 E C -1.219 175.426 176.600 0.075 0.000 0.933 161 E CA -0.747 55.711 56.400 0.097 0.000 0.809 161 E CB 2.202 31.955 29.700 0.088 0.000 1.242 161 E HN 0.346 nan 8.360 nan 0.000 0.418 162 S N 0.867 116.616 115.700 0.081 0.000 2.736 162 S HA 0.253 4.723 4.470 0.000 0.000 0.285 162 S C -0.756 173.891 174.600 0.078 0.000 1.163 162 S CA -0.659 57.581 58.200 0.067 0.000 1.025 162 S CB 1.376 64.611 63.200 0.058 0.000 1.030 162 S HN 0.222 nan 8.310 nan 0.000 0.486 163 V N 2.976 122.928 119.914 0.064 0.000 2.465 163 V HA 0.362 4.482 4.120 0.000 0.000 0.279 163 V C 0.953 177.087 176.094 0.066 0.000 1.045 163 V CA -0.234 62.103 62.300 0.062 0.000 0.938 163 V CB 1.648 33.472 31.823 0.003 0.000 0.986 163 V HN 0.856 nan 8.190 nan 0.000 0.467 164 T N 3.798 118.400 114.554 0.079 0.000 2.900 164 T HA 0.124 4.474 4.350 0.000 0.000 0.307 164 T C 0.099 174.870 174.700 0.118 0.000 1.065 164 T CA -0.008 62.137 62.100 0.075 0.000 1.105 164 T CB 0.598 69.491 68.868 0.042 0.000 0.979 164 T HN 0.808 nan 8.240 nan 0.000 0.544 165 E N 1.742 121.995 120.200 0.088 0.000 2.338 165 E HA 0.133 4.483 4.350 0.000 0.000 0.272 165 E C -0.047 176.467 176.600 -0.143 0.000 1.029 165 E CA -0.176 56.283 56.400 0.099 0.000 0.872 165 E CB 0.587 30.393 29.700 0.177 0.000 1.015 165 E HN 0.493 nan 8.360 nan 0.000 0.417 166 Q N 2.926 122.457 119.800 -0.449 0.000 2.368 166 Q HA -0.149 4.191 4.340 0.000 0.000 0.331 166 Q C -0.348 175.166 176.000 -0.810 0.000 1.086 166 Q CA 0.488 55.699 55.803 -0.988 0.000 1.031 166 Q CB 0.456 28.366 28.738 -1.380 0.000 1.125 166 Q HN 0.543 nan 8.270 nan 0.000 0.389 167 D N 1.426 121.501 120.400 -0.542 0.000 2.382 167 D HA -0.023 4.617 4.640 0.000 0.000 0.245 167 D C 0.490 176.652 176.300 -0.230 0.000 1.120 167 D CA 0.416 54.237 54.000 -0.297 0.000 0.890 167 D CB 1.025 41.697 40.800 -0.213 0.000 1.201 167 D HN 0.727 nan 8.370 nan 0.000 0.433 168 S N 3.055 118.698 115.700 -0.094 0.000 2.489 168 S HA -0.054 4.416 4.470 0.000 0.000 0.228 168 S C 1.350 175.943 174.600 -0.012 0.000 0.995 168 S CA 0.543 58.742 58.200 -0.002 0.000 0.934 168 S CB 0.329 63.563 63.200 0.058 0.000 0.771 168 S HN 0.474 nan 8.310 nan 0.000 0.522 169 K N 1.192 121.567 120.400 -0.042 0.000 2.225 169 K HA 0.074 4.394 4.320 0.000 0.000 0.204 169 K C 0.729 177.296 176.600 -0.054 0.000 1.047 169 K CA 1.191 57.459 56.287 -0.032 0.000 0.970 169 K CB -0.050 32.436 32.500 -0.023 0.000 0.939 169 K HN 0.518 nan 8.250 nan 0.000 0.472 170 D N -0.786 119.565 120.400 -0.081 0.000 2.431 170 D HA 0.085 4.725 4.640 0.000 0.000 0.213 170 D C -0.322 175.889 176.300 -0.148 0.000 1.130 170 D CA -0.173 53.772 54.000 -0.093 0.000 0.834 170 D CB 0.715 41.476 40.800 -0.065 0.000 0.985 170 D HN -0.140 nan 8.370 nan 0.000 0.504 171 S N -0.616 114.965 115.700 -0.197 0.000 3.533 171 S HA -0.188 4.283 4.470 0.000 0.000 0.347 171 S C 0.425 174.811 174.600 -0.358 0.000 1.101 171 S CA 1.101 59.128 58.200 -0.288 0.000 1.009 171 S CB -2.535 60.520 63.200 -0.241 0.000 0.916 171 S HN 0.825 nan 8.310 nan 0.000 0.496 172 T N -1.283 113.058 114.554 -0.356 0.000 2.940 172 T HA 0.736 5.087 4.350 0.000 0.000 0.288 172 T C -0.529 173.830 174.700 -0.568 0.000 1.033 172 T CA -0.758 61.129 62.100 -0.355 0.000 1.033 172 T CB 1.187 69.964 68.868 -0.152 0.000 1.079 172 T HN 0.163 nan 8.240 nan 0.000 0.496 173 Y N 0.278 120.312 120.300 -0.444 0.000 2.360 173 Y HA 0.590 5.141 4.550 0.000 0.000 0.337 173 Y C 0.852 176.348 175.900 -0.673 0.000 1.039 173 Y CA -0.864 56.892 58.100 -0.572 0.000 1.109 173 Y CB 1.955 39.986 38.460 -0.717 0.000 1.201 173 Y HN 0.686 nan 8.280 nan 0.000 0.458 174 S N 3.248 118.876 115.700 -0.119 0.000 2.687 174 S HA 0.717 5.187 4.470 0.000 0.000 0.283 174 S C -1.132 173.589 174.600 0.202 0.000 1.170 174 S CA -0.770 57.483 58.200 0.088 0.000 1.008 174 S CB 1.293 64.551 63.200 0.097 0.000 1.026 174 S HN 0.595 nan 8.310 nan 0.000 0.541 175 L N 1.610 123.041 121.223 0.346 0.000 2.434 175 L HA 0.691 5.031 4.340 0.000 0.000 0.260 175 L C -1.138 175.853 176.870 0.201 0.000 0.983 175 L CA -0.297 54.706 54.840 0.272 0.000 0.820 175 L CB 2.065 44.333 42.059 0.348 0.000 1.361 175 L HN 0.757 nan 8.230 nan 0.000 0.410 176 S N 1.829 117.624 115.700 0.158 0.000 2.561 176 S HA 0.654 5.125 4.470 0.000 0.000 0.303 176 S C -0.880 173.820 174.600 0.167 0.000 1.110 176 S CA -0.551 57.746 58.200 0.161 0.000 1.034 176 S CB 1.765 65.040 63.200 0.124 0.000 1.010 176 S HN 0.627 nan 8.310 nan 0.000 0.482 177 S N 2.335 118.168 115.700 0.222 0.000 2.454 177 S HA 0.734 5.204 4.470 0.000 0.000 0.306 177 S C -0.796 174.058 174.600 0.425 0.000 1.100 177 S CA -0.382 57.999 58.200 0.302 0.000 1.087 177 S CB 0.974 64.355 63.200 0.301 0.000 1.019 177 S HN 0.827 nan 8.310 nan 0.000 0.480 178 T N 5.219 119.951 114.554 0.297 0.000 2.847 178 T HA 0.436 4.787 4.350 0.000 0.000 0.291 178 T C -0.922 173.745 174.700 -0.055 0.000 0.998 178 T CA -0.433 61.751 62.100 0.139 0.000 0.967 178 T CB 1.040 69.943 68.868 0.057 0.000 0.954 178 T HN 0.523 nan 8.240 nan 0.000 0.441 179 L N 3.579 124.573 121.223 -0.382 0.000 2.309 179 L HA 0.694 5.034 4.340 0.000 0.000 0.282 179 L C -0.372 176.262 176.870 -0.394 0.000 1.036 179 L CA 0.200 54.657 54.840 -0.637 0.000 0.806 179 L CB 1.436 42.627 42.059 -1.447 0.000 1.220 179 L HN 0.637 nan 8.230 nan 0.000 0.429 180 T N 6.156 120.549 114.554 -0.267 0.000 2.930 180 T HA 0.571 4.921 4.350 0.000 0.000 0.313 180 T C -0.775 173.848 174.700 -0.129 0.000 1.019 180 T CA -0.479 61.513 62.100 -0.181 0.000 1.004 180 T CB 0.712 69.509 68.868 -0.118 0.000 0.987 180 T HN 0.209 nan 8.240 nan 0.000 0.456 181 L N 2.161 123.312 121.223 -0.121 0.000 2.286 181 L HA 0.691 5.031 4.340 0.000 0.000 0.265 181 L C 0.936 177.795 176.870 -0.017 0.000 1.012 181 L CA -1.015 53.805 54.840 -0.034 0.000 0.818 181 L CB 1.462 43.545 42.059 0.041 0.000 1.337 181 L HN 0.745 nan 8.230 nan 0.000 0.438 182 S N 0.033 115.751 115.700 0.030 0.000 2.565 182 S HA 0.144 4.614 4.470 0.000 0.000 0.276 182 S C 1.069 175.720 174.600 0.085 0.000 1.326 182 S CA -0.399 57.824 58.200 0.038 0.000 1.045 182 S CB 1.211 64.436 63.200 0.041 0.000 0.918 182 S HN 0.636 nan 8.310 nan 0.000 0.505 183 K N 2.231 122.673 120.400 0.071 0.000 2.052 183 K HA -0.271 4.049 4.320 0.000 0.000 0.215 183 K C 2.145 178.837 176.600 0.153 0.000 1.053 183 K CA 2.042 58.406 56.287 0.127 0.000 0.934 183 K CB -1.281 31.267 32.500 0.080 0.000 0.717 183 K HN 0.862 nan 8.250 nan 0.000 0.450 184 A N 1.906 124.782 122.820 0.094 0.000 1.859 184 A HA -0.243 4.077 4.320 0.000 0.000 0.218 184 A C 1.917 179.554 177.584 0.089 0.000 1.209 184 A CA 2.377 54.457 52.037 0.071 0.000 0.639 184 A CB -0.887 18.140 19.000 0.046 0.000 0.835 184 A HN 0.495 nan 8.150 nan 0.000 0.450 185 D N -1.882 118.588 120.400 0.116 0.000 2.123 185 D HA -0.184 4.456 4.640 0.000 0.000 0.196 185 D C 1.715 178.175 176.300 0.267 0.000 0.992 185 D CA 1.776 55.874 54.000 0.164 0.000 0.833 185 D CB -0.489 40.417 40.800 0.176 0.000 0.954 185 D HN 0.713 nan 8.370 nan 0.000 0.455 186 Y N 1.726 122.109 120.300 0.139 0.000 2.224 186 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 186 Y C 1.925 177.951 175.900 0.210 0.000 1.146 186 Y CA 1.333 59.541 58.100 0.179 0.000 1.182 186 Y CB 0.194 38.667 38.460 0.021 0.000 0.983 186 Y HN -0.109 nan 8.280 nan 0.000 0.524 187 E N 0.195 120.390 120.200 -0.008 0.000 2.478 187 E HA -0.114 4.236 4.350 0.000 0.000 0.198 187 E C 1.663 178.208 176.600 -0.091 0.000 1.046 187 E CA 0.292 56.624 56.400 -0.114 0.000 0.870 187 E CB 0.102 29.791 29.700 -0.018 0.000 0.818 187 E HN 0.464 nan 8.360 nan 0.000 0.527 188 K N 0.660 121.014 120.400 -0.076 0.000 1.991 188 K HA 0.013 4.333 4.320 0.000 0.000 0.208 188 K C 0.942 177.392 176.600 -0.251 0.000 1.038 188 K CA 1.008 57.171 56.287 -0.206 0.000 0.943 188 K CB -0.592 31.697 32.500 -0.352 0.000 0.736 188 K HN 0.241 nan 8.250 nan 0.000 0.440 189 H N -0.074 118.973 119.070 -0.037 0.000 2.597 189 H HA 0.107 4.663 4.556 0.000 0.000 0.370 189 H C 1.353 176.560 175.328 -0.202 0.000 1.281 189 H CA 0.286 56.249 56.048 -0.141 0.000 1.422 189 H CB 1.284 30.914 29.762 -0.220 0.000 1.524 189 H HN 0.019 nan 8.280 nan 0.000 0.607 190 K N 0.368 120.670 120.400 -0.164 0.000 2.354 190 K HA 0.179 4.499 4.320 0.000 0.000 0.210 190 K C -0.382 176.060 176.600 -0.262 0.000 1.184 190 K CA 0.296 56.490 56.287 -0.155 0.000 0.880 190 K CB 0.666 33.107 32.500 -0.099 0.000 1.328 190 K HN 0.302 nan 8.250 nan 0.000 0.466 191 V N 3.195 122.900 119.914 -0.347 0.000 2.368 191 V HA 0.213 4.333 4.120 0.000 0.000 0.266 191 V C -1.118 174.656 176.094 -0.534 0.000 1.045 191 V CA -0.437 61.659 62.300 -0.340 0.000 0.899 191 V CB 0.264 31.969 31.823 -0.197 0.000 1.006 191 V HN 0.164 nan 8.190 nan 0.000 0.470 192 Y N 3.387 123.441 120.300 -0.410 0.000 2.335 192 Y HA 0.680 5.230 4.550 0.000 0.000 0.339 192 Y C 0.451 176.270 175.900 -0.134 0.000 0.987 192 Y CA -0.377 57.548 58.100 -0.292 0.000 1.140 192 Y CB 1.699 39.887 38.460 -0.454 0.000 1.173 192 Y HN 0.666 nan 8.280 nan 0.000 0.486 193 A N 2.691 125.613 122.820 0.171 0.000 2.356 193 A HA 0.602 4.922 4.320 0.000 0.000 0.310 193 A C -1.327 176.309 177.584 0.087 0.000 1.075 193 A CA -0.708 51.391 52.037 0.104 0.000 0.746 193 A CB 0.815 19.818 19.000 0.004 0.000 1.221 193 A HN 0.850 nan 8.150 nan 0.000 0.443 194 c N 2.229 120.750 118.600 -0.131 0.000 2.303 194 c HA 0.730 5.300 4.570 0.000 0.000 0.326 194 c C -0.121 173.767 174.090 -0.336 0.000 1.285 194 c CA -0.302 55.704 56.329 -0.538 0.000 1.675 194 c CB 0.077 42.124 42.510 -0.772 0.000 2.289 194 c HN 0.909 nan 8.230 nan 0.000 0.512 195 E N 4.415 124.415 120.200 -0.333 0.000 2.165 195 E HA 0.574 4.924 4.350 0.000 0.000 0.266 195 E C -1.393 175.078 176.600 -0.215 0.000 0.889 195 E CA -0.393 55.880 56.400 -0.212 0.000 0.756 195 E CB 1.594 31.209 29.700 -0.142 0.000 1.131 195 E HN 0.649 nan 8.360 nan 0.000 0.411 196 V N 3.996 123.799 119.914 -0.185 0.000 2.398 196 V HA 0.325 4.445 4.120 0.000 0.000 0.286 196 V C -0.017 176.002 176.094 -0.124 0.000 1.026 196 V CA -0.409 61.781 62.300 -0.182 0.000 0.868 196 V CB 1.750 33.448 31.823 -0.209 0.000 0.982 196 V HN 0.714 nan 8.190 nan 0.000 0.443 197 T N 4.268 118.760 114.554 -0.103 0.000 2.792 197 T HA 0.659 5.009 4.350 0.000 0.000 0.280 197 T C -1.141 173.566 174.700 0.011 0.000 0.990 197 T CA -0.305 61.766 62.100 -0.049 0.000 0.960 197 T CB 0.687 69.527 68.868 -0.047 0.000 0.939 197 T HN 0.884 nan 8.240 nan 0.000 0.439 198 H N 0.821 119.827 119.070 -0.107 0.000 3.060 198 H HA 0.269 4.825 4.556 0.000 0.000 0.330 198 H C 0.509 175.810 175.328 -0.046 0.000 1.305 198 H CA -0.521 55.468 56.048 -0.098 0.000 1.209 198 H CB 1.547 31.211 29.762 -0.165 0.000 1.913 198 H HN 0.502 nan 8.280 nan 0.000 0.534 199 Q N 1.959 121.362 119.800 -0.661 0.000 2.170 199 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 199 Q C 1.294 177.141 176.000 -0.255 0.000 0.976 199 Q CA 1.688 57.259 55.803 -0.385 0.000 0.858 199 Q CB -0.165 28.372 28.738 -0.335 0.000 0.907 199 Q HN 0.839 nan 8.270 nan 0.000 0.433 200 G N -0.196 108.436 108.800 -0.280 0.000 2.920 200 G HA2 0.103 4.063 3.960 0.000 0.000 0.208 200 G HA3 0.103 4.063 3.960 0.000 0.000 0.208 200 G C -0.060 174.866 174.900 0.042 0.000 1.159 200 G CA -0.144 44.953 45.100 -0.004 0.000 0.784 200 G HN 0.084 nan 8.290 nan 0.000 0.535 201 L N 1.255 122.490 121.223 0.020 0.000 2.295 201 L HA 0.323 4.663 4.340 0.000 0.000 0.285 201 L C 1.684 178.547 176.870 -0.012 0.000 1.035 201 L CA -0.249 54.600 54.840 0.014 0.000 0.806 201 L CB 1.748 43.817 42.059 0.017 0.000 1.214 201 L HN 0.128 nan 8.230 nan 0.000 0.426 202 S N 0.825 116.518 115.700 -0.011 0.000 2.356 202 S HA -0.020 4.450 4.470 0.000 0.000 0.223 202 S C 0.615 175.203 174.600 -0.020 0.000 1.032 202 S CA 0.765 58.956 58.200 -0.016 0.000 1.005 202 S CB -0.280 62.913 63.200 -0.013 0.000 0.867 202 S HN 0.679 nan 8.310 nan 0.000 0.449 203 S N 0.604 116.290 115.700 -0.023 0.000 2.541 203 S HA 0.658 5.128 4.470 0.000 0.000 0.271 203 S C -3.456 171.124 174.600 -0.034 0.000 1.133 203 S CA -1.738 56.446 58.200 -0.027 0.000 0.876 203 S CB 0.955 64.140 63.200 -0.026 0.000 1.105 203 S HN 0.029 nan 8.310 nan 0.000 0.470 204 P HA 0.115 nan 4.420 nan 0.000 0.259 204 P C -0.875 176.388 177.300 -0.062 0.000 1.163 204 P CA -0.059 63.010 63.100 -0.052 0.000 0.760 204 P CB 0.188 31.856 31.700 -0.054 0.000 0.762 205 V N 4.598 124.466 119.914 -0.076 0.000 2.439 205 V HA 0.267 4.387 4.120 0.000 0.000 0.282 205 V C 0.590 176.619 176.094 -0.109 0.000 1.039 205 V CA 0.143 62.389 62.300 -0.089 0.000 0.913 205 V CB 1.537 33.301 31.823 -0.099 0.000 0.983 205 V HN 0.513 nan 8.190 nan 0.000 0.460 206 T N 5.156 119.651 114.554 -0.097 0.000 2.829 206 T HA 0.573 4.923 4.350 0.000 0.000 0.280 206 T C -0.501 174.144 174.700 -0.092 0.000 0.999 206 T CA -0.637 61.402 62.100 -0.101 0.000 0.983 206 T CB 1.508 70.329 68.868 -0.077 0.000 0.968 206 T HN 0.534 nan 8.240 nan 0.000 0.446 207 K N 1.702 122.045 120.400 -0.095 0.000 2.371 207 K HA 0.792 5.112 4.320 0.000 0.000 0.251 207 K C -0.873 175.735 176.600 0.013 0.000 0.934 207 K CA -0.503 55.749 56.287 -0.058 0.000 0.798 207 K CB 1.544 33.987 32.500 -0.095 0.000 1.204 207 K HN 0.775 nan 8.250 nan 0.000 0.427 208 S N 0.989 116.734 115.700 0.076 0.000 2.643 208 S HA 0.801 5.271 4.470 0.000 0.000 0.270 208 S C -1.410 173.346 174.600 0.260 0.000 1.166 208 S CA -1.066 57.216 58.200 0.138 0.000 0.815 208 S CB 0.749 63.966 63.200 0.028 0.000 1.139 208 S HN 0.533 nan 8.310 nan 0.000 0.472 209 F N -0.907 119.125 119.950 0.138 0.000 2.631 209 F HA 0.744 5.271 4.527 0.000 0.000 0.308 209 F C -1.420 174.472 175.800 0.153 0.000 1.097 209 F CA -1.056 57.023 58.000 0.130 0.000 0.952 209 F CB 1.043 40.130 39.000 0.144 0.000 1.307 209 F HN 0.474 nan 8.300 nan 0.000 0.450 210 N N 2.332 121.154 118.700 0.202 0.000 2.426 210 N HA 0.241 4.982 4.740 0.000 0.000 0.275 210 N C -0.613 175.064 175.510 0.278 0.000 1.019 210 N CA -0.561 52.556 53.050 0.111 0.000 0.941 210 N CB 1.651 40.185 38.487 0.079 0.000 1.123 210 N HN 0.617 nan 8.380 nan 0.000 0.486 211 R N 1.050 121.683 120.500 0.222 0.000 2.570 211 R HA 0.137 4.477 4.340 0.000 0.000 0.277 211 R C 1.117 177.535 176.300 0.196 0.000 1.039 211 R CA 1.292 57.584 56.100 0.321 0.000 1.065 211 R CB 0.030 30.410 30.300 0.134 0.000 0.964 211 R HN 0.855 nan 8.270 nan 0.000 0.428 212 G N 2.843 111.769 108.800 0.210 0.000 4.039 212 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 212 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 212 G C 0.079 175.045 174.900 0.110 0.000 1.391 212 G CA 0.401 45.576 45.100 0.126 0.000 0.920 212 G HN 0.655 nan 8.290 nan 0.000 0.599 213 E N 1.754 122.018 120.200 0.106 0.000 2.373 213 E HA 0.401 4.751 4.350 0.000 0.000 0.267 213 E C 0.402 177.063 176.600 0.103 0.000 1.032 213 E CA 0.066 56.517 56.400 0.086 0.000 0.889 213 E CB 0.537 30.278 29.700 0.068 0.000 0.984 213 E HN 0.437 nan 8.360 nan 0.000 0.425 214 C N 0.000 119.346 119.300 0.077 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.062 59.018 0.072 0.000 1.963 214 C CB 0.000 27.771 27.740 0.052 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568