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 3c79_1_A DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.392 176.300 0.153 0.000 2.045 -2 D CA 0.000 54.123 54.000 0.206 0.000 0.868 -2 D CB 0.000 40.852 40.800 0.086 0.000 0.688 -1 K N 0.821 121.268 120.400 0.078 0.000 2.147 -1 K HA -0.015 4.304 4.320 -0.001 0.000 0.205 -1 K C 2.004 178.611 176.600 0.011 0.000 1.049 -1 K CA 0.717 57.028 56.287 0.040 0.000 0.936 -1 K CB 0.116 32.630 32.500 0.023 0.000 0.722 -1 K HN 0.037 nan 8.250 nan 0.000 0.446 0 L N 1.009 122.223 121.223 -0.014 0.000 2.043 0 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 0 L C 1.927 178.696 176.870 -0.167 0.000 1.075 0 L CA 1.945 56.722 54.840 -0.104 0.000 0.752 0 L CB -0.373 41.591 42.059 -0.159 0.000 0.891 0 L HN 0.224 nan 8.230 nan 0.000 0.432 1 H N -1.839 117.226 119.070 -0.009 0.000 2.389 1 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 1 H C 2.442 177.764 175.328 -0.008 0.000 1.081 1 H CA 1.387 57.430 56.048 -0.009 0.000 1.345 1 H CB -0.294 29.464 29.762 -0.007 0.000 1.393 1 H HN 0.516 nan 8.280 nan 0.000 0.520 2 S N 0.347 116.106 115.700 0.098 0.000 2.423 2 S HA -0.189 4.281 4.470 -0.001 0.000 0.231 2 S C 1.862 176.470 174.600 0.013 0.000 1.014 2 S CA 1.120 59.353 58.200 0.054 0.000 0.965 2 S CB -0.021 63.207 63.200 0.047 0.000 0.785 2 S HN 0.486 nan 8.310 nan 0.000 0.495 3 Q N 0.525 120.321 119.800 -0.006 0.000 2.212 3 Q HA 0.266 4.606 4.340 -0.001 0.000 0.199 3 Q C 2.588 178.558 176.000 -0.050 0.000 0.950 3 Q CA 0.838 56.621 55.803 -0.034 0.000 0.863 3 Q CB -0.367 28.348 28.738 -0.038 0.000 0.944 3 Q HN 0.741 nan 8.270 nan 0.000 0.465 4 A N 1.766 124.558 122.820 -0.046 0.000 1.883 4 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 4 A C 1.804 179.370 177.584 -0.030 0.000 1.186 4 A CA 1.606 53.614 52.037 -0.048 0.000 0.624 4 A CB -0.487 18.480 19.000 -0.056 0.000 0.822 4 A HN 0.277 nan 8.150 nan 0.000 0.444 5 N N -0.310 118.389 118.700 -0.001 0.000 2.106 5 N HA -0.118 4.621 4.740 -0.001 0.000 0.188 5 N C 1.639 177.112 175.510 -0.061 0.000 1.029 5 N CA 1.440 54.506 53.050 0.025 0.000 0.848 5 N CB -0.551 37.973 38.487 0.062 0.000 1.007 5 N HN 0.373 nan 8.380 nan 0.000 0.423 6 L N 1.169 122.322 121.223 -0.117 0.000 2.042 6 L HA -0.024 4.316 4.340 -0.001 0.000 0.210 6 L C 2.034 178.717 176.870 -0.311 0.000 1.076 6 L CA 1.520 56.212 54.840 -0.248 0.000 0.749 6 L CB -0.655 41.298 42.059 -0.176 0.000 0.893 6 L HN 0.083 nan 8.230 nan 0.000 0.432 7 M N -0.989 118.498 119.600 -0.188 0.000 2.229 7 M HA -0.159 4.320 4.480 -0.001 0.000 0.264 7 M C 2.408 178.607 176.300 -0.168 0.000 1.063 7 M CA 1.341 56.541 55.300 -0.167 0.000 1.114 7 M CB -1.079 31.462 32.600 -0.098 0.000 1.387 7 M HN 0.335 nan 8.290 nan 0.000 0.420 8 R N 0.292 120.720 120.500 -0.121 0.000 2.066 8 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 8 R C 2.213 178.421 176.300 -0.153 0.000 1.131 8 R CA 1.227 57.291 56.100 -0.061 0.000 0.955 8 R CB -0.316 30.011 30.300 0.044 0.000 0.851 8 R HN 0.256 nan 8.270 nan 0.000 0.432 9 L N 1.409 122.416 121.223 -0.360 0.000 1.994 9 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 9 L C 1.892 178.269 176.870 -0.820 0.000 1.071 9 L CA 1.908 56.242 54.840 -0.843 0.000 0.745 9 L CB -0.378 40.890 42.059 -1.318 0.000 0.892 9 L HN 0.046 nan 8.230 nan 0.000 0.431 10 K N -0.798 119.109 120.400 -0.823 0.000 2.044 10 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 10 K C 2.319 178.562 176.600 -0.595 0.000 1.049 10 K CA 1.701 57.462 56.287 -0.877 0.000 0.927 10 K CB -0.491 31.662 32.500 -0.579 0.000 0.713 10 K HN 0.338 nan 8.250 nan 0.000 0.443 11 S N 0.967 116.494 115.700 -0.289 0.000 2.380 11 S HA -0.199 4.271 4.470 -0.001 0.000 0.229 11 S C 1.339 175.856 174.600 -0.139 0.000 1.043 11 S CA 1.872 59.994 58.200 -0.130 0.000 1.038 11 S CB -0.308 62.845 63.200 -0.079 0.000 0.872 11 S HN 0.255 nan 8.310 nan 0.000 0.456 12 D N 0.775 121.052 120.400 -0.205 0.000 2.149 12 D HA 0.015 4.655 4.640 -0.001 0.000 0.201 12 D C 1.906 178.112 176.300 -0.157 0.000 0.972 12 D CA 0.748 54.672 54.000 -0.126 0.000 0.835 12 D CB -0.302 40.468 40.800 -0.050 0.000 0.966 12 D HN 0.375 nan 8.370 nan 0.000 0.476 13 L N -0.742 120.265 121.223 -0.360 0.000 2.072 13 L HA -0.017 4.323 4.340 -0.001 0.000 0.205 13 L C 2.211 179.036 176.870 -0.075 0.000 1.079 13 L CA 0.822 55.491 54.840 -0.285 0.000 0.752 13 L CB -0.382 41.385 42.059 -0.487 0.000 0.906 13 L HN -0.002 nan 8.230 nan 0.000 0.436 14 F N -0.642 119.311 119.950 0.005 0.000 2.335 14 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 14 F C 2.013 177.831 175.800 0.030 0.000 1.091 14 F CA -0.168 57.849 58.000 0.029 0.000 1.399 14 F CB -0.047 38.960 39.000 0.012 0.000 1.067 14 F HN 0.132 nan 8.300 nan 0.000 0.520 15 N N 0.526 119.321 118.700 0.159 0.000 1.888 15 N HA 0.096 4.836 4.740 -0.001 0.000 0.234 15 N C -0.021 175.537 175.510 0.080 0.000 1.126 15 N CA -0.267 52.848 53.050 0.108 0.000 1.081 15 N CB -0.830 37.702 38.487 0.074 0.000 1.450 15 N HN -0.234 nan 8.380 nan 0.000 0.502 16 R N 1.351 121.882 120.500 0.053 0.000 4.339 16 R HA -0.159 4.181 4.340 -0.001 0.000 0.105 16 R C -0.559 175.778 176.300 0.060 0.000 0.301 16 R CA 0.607 56.734 56.100 0.046 0.000 0.787 16 R CB -1.161 29.157 30.300 0.030 0.000 1.118 16 R HN 0.430 nan 8.270 nan 0.000 0.220 17 S N 1.418 117.159 115.700 0.068 0.000 3.551 17 S HA -0.100 4.369 4.470 -0.001 0.000 0.547 17 S C -1.299 173.371 174.600 0.115 0.000 0.699 17 S CA 0.167 58.419 58.200 0.087 0.000 1.399 17 S CB -0.487 62.767 63.200 0.089 0.000 0.922 17 S HN 0.574 nan 8.310 nan 0.000 0.818 18 P HA -0.006 nan 4.420 nan 0.000 0.224 18 P C 0.503 177.900 177.300 0.162 0.000 1.268 18 P CA 0.591 63.765 63.100 0.123 0.000 0.686 18 P CB 0.163 31.918 31.700 0.092 0.000 0.830 19 M N -1.968 117.721 119.600 0.148 0.000 2.294 19 M HA 0.457 4.937 4.480 -0.001 0.000 0.335 19 M C -1.001 175.418 176.300 0.197 0.000 1.079 19 M CA -1.161 54.248 55.300 0.182 0.000 0.982 19 M CB 1.754 34.436 32.600 0.137 0.000 1.651 19 M HN 0.124 nan 8.290 nan 0.000 0.437 20 Y N 5.912 126.280 120.300 0.112 0.000 2.365 20 Y HA 0.455 5.004 4.550 -0.001 0.000 0.340 20 Y C -1.818 174.089 175.900 0.011 0.000 1.016 20 Y CA -1.556 56.574 58.100 0.051 0.000 1.196 20 Y CB 1.046 39.535 38.460 0.049 0.000 1.167 20 Y HN 0.635 nan 8.280 nan 0.000 0.509 21 P HA 0.165 nan 4.420 nan 0.000 0.242 21 P C 0.352 177.334 177.300 -0.530 0.000 1.197 21 P CA 1.235 64.126 63.100 -0.348 0.000 0.765 21 P CB -0.192 31.360 31.700 -0.247 0.000 0.936 22 G N 0.989 109.024 108.800 -1.275 0.000 2.757 22 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.638 22 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.638 22 G C -3.116 171.169 174.900 -1.026 0.000 1.344 22 G CA -0.714 43.645 45.100 -1.235 0.000 0.855 22 G HN 0.129 nan 8.290 nan 0.000 0.537 23 P HA 0.508 nan 4.420 nan 0.000 0.277 23 P C 0.191 177.333 177.300 -0.264 0.000 1.240 23 P CA 0.498 63.316 63.100 -0.470 0.000 0.798 23 P CB 1.497 32.873 31.700 -0.539 0.000 0.979 24 T N -2.553 111.919 114.554 -0.138 0.000 2.804 24 T HA 0.361 4.711 4.350 -0.001 0.000 0.290 24 T C 1.209 175.905 174.700 -0.006 0.000 1.099 24 T CA -0.791 61.287 62.100 -0.038 0.000 1.011 24 T CB 1.364 70.205 68.868 -0.045 0.000 1.291 24 T HN 0.402 nan 8.240 nan 0.000 0.523 25 K N 0.143 120.557 120.400 0.023 0.000 2.097 25 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 25 K C 0.860 177.461 176.600 0.001 0.000 1.049 25 K CA 1.762 58.066 56.287 0.028 0.000 0.933 25 K CB -0.358 32.140 32.500 -0.003 0.000 0.717 25 K HN 0.455 nan 8.250 nan 0.000 0.442 26 D N 0.559 120.951 120.400 -0.014 0.000 2.348 26 D HA -0.039 4.601 4.640 -0.001 0.000 0.211 26 D C -0.192 176.101 176.300 -0.012 0.000 0.998 26 D CA 0.804 54.794 54.000 -0.016 0.000 0.873 26 D CB 0.194 40.983 40.800 -0.019 0.000 0.925 26 D HN 0.277 nan 8.370 nan 0.000 0.524 27 D N 0.587 120.975 120.400 -0.021 0.000 2.613 27 D HA 0.160 4.800 4.640 -0.001 0.000 0.312 27 D C -2.512 173.767 176.300 -0.035 0.000 1.202 27 D CA -1.934 52.054 54.000 -0.020 0.000 0.825 27 D CB 1.423 42.210 40.800 -0.022 0.000 1.113 27 D HN -0.065 nan 8.370 nan 0.000 0.502 28 P HA 0.456 nan 4.420 nan 0.000 0.293 28 P C -1.016 176.265 177.300 -0.032 0.000 1.304 28 P CA -0.829 62.254 63.100 -0.029 0.000 0.767 28 P CB 1.492 33.202 31.700 0.016 0.000 1.247 29 L N -1.476 119.727 121.223 -0.034 0.000 2.592 29 L HA 0.428 4.768 4.340 -0.001 0.000 0.258 29 L C -1.289 175.594 176.870 0.021 0.000 0.926 29 L CA 0.035 54.866 54.840 -0.015 0.000 0.885 29 L CB 1.710 43.714 42.059 -0.093 0.000 1.380 29 L HN 0.281 nan 8.230 nan 0.000 0.415 30 T N 3.579 118.174 114.554 0.067 0.000 2.797 30 T HA 0.716 5.066 4.350 -0.001 0.000 0.279 30 T C -0.854 173.930 174.700 0.140 0.000 0.991 30 T CA -0.409 61.737 62.100 0.076 0.000 0.979 30 T CB 1.628 70.531 68.868 0.059 0.000 0.943 30 T HN 0.350 nan 8.240 nan 0.000 0.444 31 V N 3.751 123.749 119.914 0.140 0.000 2.398 31 V HA 0.409 4.529 4.120 -0.001 0.000 0.286 31 V C 0.450 176.629 176.094 0.142 0.000 1.026 31 V CA -0.716 61.707 62.300 0.204 0.000 0.868 31 V CB 1.729 33.652 31.823 0.167 0.000 0.982 31 V HN 0.951 nan 8.190 nan 0.000 0.443 32 T N 6.871 121.508 114.554 0.139 0.000 2.845 32 T HA 0.679 5.028 4.350 -0.001 0.000 0.288 32 T C -0.351 174.376 174.700 0.045 0.000 0.980 32 T CA -0.172 61.971 62.100 0.072 0.000 1.071 32 T CB 0.662 69.559 68.868 0.048 0.000 0.941 32 T HN 0.353 nan 8.240 nan 0.000 0.487 33 L N 1.968 123.186 121.223 -0.009 0.000 2.401 33 L HA 0.806 5.146 4.340 -0.001 0.000 0.266 33 L C 0.235 177.005 176.870 -0.167 0.000 0.991 33 L CA -0.911 53.853 54.840 -0.127 0.000 0.818 33 L CB 2.366 44.335 42.059 -0.151 0.000 1.321 33 L HN 0.813 nan 8.230 nan 0.000 0.413 34 G N 1.628 110.246 108.800 -0.303 0.000 2.741 34 G HA2 0.639 4.598 3.960 -0.001 0.000 0.293 34 G HA3 0.639 4.598 3.960 -0.001 0.000 0.293 34 G C -1.531 173.134 174.900 -0.393 0.000 1.457 34 G CA -0.299 44.682 45.100 -0.199 0.000 1.098 34 G HN 0.210 nan 8.290 nan 0.000 0.536 35 F N 0.738 120.627 119.950 -0.101 0.000 2.399 35 F HA 0.659 5.186 4.527 -0.001 0.000 0.328 35 F C 0.820 176.578 175.800 -0.069 0.000 1.084 35 F CA -0.360 57.568 58.000 -0.119 0.000 1.053 35 F CB 2.622 41.464 39.000 -0.263 0.000 1.209 35 F HN 0.225 nan 8.300 nan 0.000 0.502 36 T N 3.636 118.255 114.554 0.107 0.000 2.847 36 T HA 0.394 4.744 4.350 -0.001 0.000 0.291 36 T C -1.223 173.442 174.700 -0.058 0.000 0.998 36 T CA -0.446 61.629 62.100 -0.042 0.000 0.967 36 T CB 1.138 69.892 68.868 -0.190 0.000 0.954 36 T HN 0.317 nan 8.240 nan 0.000 0.441 37 L N 3.795 125.034 121.223 0.026 0.000 2.264 37 L HA 0.428 4.768 4.340 -0.001 0.000 0.289 37 L C 1.086 178.059 176.870 0.172 0.000 1.044 37 L CA 0.264 55.179 54.840 0.125 0.000 0.807 37 L CB 0.963 43.098 42.059 0.127 0.000 1.192 37 L HN 0.622 nan 8.230 nan 0.000 0.425 38 Q N 1.825 121.664 119.800 0.064 0.000 2.304 38 Q HA 0.168 4.507 4.340 -0.001 0.000 0.204 38 Q C -0.465 175.394 176.000 -0.235 0.000 0.936 38 Q CA 0.566 56.327 55.803 -0.070 0.000 0.878 38 Q CB 0.824 29.480 28.738 -0.136 0.000 0.983 38 Q HN 0.679 nan 8.270 nan 0.000 0.516 39 D N -0.741 119.618 120.400 -0.069 0.000 2.937 39 D HA 0.305 4.945 4.640 -0.001 0.000 0.215 39 D C -1.446 174.954 176.300 0.166 0.000 1.274 39 D CA -0.333 53.607 54.000 -0.101 0.000 0.869 39 D CB 1.498 42.258 40.800 -0.067 0.000 1.675 39 D HN -0.062 nan 8.370 nan 0.000 0.538 40 I N 4.014 124.764 120.570 0.300 0.000 2.301 40 I HA 0.129 4.298 4.170 -0.001 0.000 0.292 40 I C 1.359 177.643 176.117 0.278 0.000 1.046 40 I CA -0.431 60.992 61.300 0.204 0.000 1.282 40 I CB 1.512 39.543 38.000 0.052 0.000 1.409 40 I HN 0.277 nan 8.210 nan 0.000 0.484 41 V N 5.449 125.475 119.914 0.187 0.000 2.500 41 V HA 0.030 4.150 4.120 -0.001 0.000 0.243 41 V C 0.671 176.905 176.094 0.234 0.000 1.039 41 V CA 1.086 63.492 62.300 0.177 0.000 1.053 41 V CB -0.303 31.579 31.823 0.098 0.000 0.695 41 V HN 0.752 nan 8.190 nan 0.000 0.463 42 K N -0.166 120.354 120.400 0.199 0.000 2.546 42 K HA 0.668 4.987 4.320 -0.001 0.000 0.264 42 K C -1.885 174.770 176.600 0.092 0.000 0.937 42 K CA -0.336 56.077 56.287 0.209 0.000 0.833 42 K CB 2.342 34.914 32.500 0.120 0.000 1.378 42 K HN 0.082 nan 8.250 nan 0.000 0.432 43 A N 2.790 125.683 122.820 0.122 0.000 2.375 43 A HA 0.316 4.636 4.320 -0.001 0.000 0.291 43 A C -1.593 176.020 177.584 0.048 0.000 1.160 43 A CA -0.627 51.415 52.037 0.008 0.000 0.747 43 A CB 1.151 20.114 19.000 -0.061 0.000 1.170 43 A HN 0.681 nan 8.150 nan 0.000 0.458 44 D N 2.619 123.020 120.400 0.001 0.000 2.412 44 D HA 0.281 4.921 4.640 -0.001 0.000 0.224 44 D C 1.105 177.403 176.300 -0.004 0.000 1.093 44 D CA 0.262 54.268 54.000 0.010 0.000 0.850 44 D CB 1.303 42.102 40.800 -0.001 0.000 1.046 44 D HN 0.393 nan 8.370 nan 0.000 0.507 45 S N 1.366 117.072 115.700 0.010 0.000 2.593 45 S HA -0.086 4.384 4.470 -0.001 0.000 0.217 45 S C 1.655 176.251 174.600 -0.005 0.000 0.966 45 S CA 0.415 58.614 58.200 -0.002 0.000 0.914 45 S CB -0.110 63.093 63.200 0.005 0.000 0.776 45 S HN 0.344 nan 8.310 nan 0.000 0.523 46 S N 1.640 117.339 115.700 -0.002 0.000 2.496 46 S HA -0.027 4.443 4.470 -0.001 0.000 0.224 46 S C 1.614 176.207 174.600 -0.012 0.000 0.996 46 S CA 0.854 59.051 58.200 -0.004 0.000 0.927 46 S CB -0.663 62.537 63.200 0.000 0.000 0.774 46 S HN 0.718 nan 8.310 nan 0.000 0.524 47 T N -2.064 112.479 114.554 -0.019 0.000 3.043 47 T HA 0.280 4.629 4.350 -0.001 0.000 0.272 47 T C -0.001 174.673 174.700 -0.043 0.000 0.990 47 T CA -0.313 61.770 62.100 -0.027 0.000 0.897 47 T CB -0.524 68.327 68.868 -0.028 0.000 1.111 47 T HN 0.205 nan 8.240 nan 0.000 0.529 48 N N 2.536 121.206 118.700 -0.049 0.000 2.669 48 N HA -0.137 4.602 4.740 -0.001 0.000 0.266 48 N C -0.887 174.553 175.510 -0.117 0.000 1.024 48 N CA 0.971 53.976 53.050 -0.074 0.000 0.766 48 N CB -1.117 37.334 38.487 -0.061 0.000 0.898 48 N HN 0.769 nan 8.380 nan 0.000 0.548 49 E N -0.732 119.392 120.200 -0.127 0.000 2.266 49 E HA 0.668 5.018 4.350 -0.001 0.000 0.268 49 E C -0.548 175.913 176.600 -0.233 0.000 0.879 49 E CA -0.911 55.377 56.400 -0.187 0.000 0.762 49 E CB 2.314 31.951 29.700 -0.106 0.000 1.199 49 E HN -0.031 nan 8.360 nan 0.000 0.422 50 V N 2.187 121.851 119.914 -0.417 0.000 2.680 50 V HA 0.287 4.407 4.120 -0.001 0.000 0.309 50 V C -1.069 174.939 176.094 -0.144 0.000 1.052 50 V CA -0.914 61.187 62.300 -0.332 0.000 0.908 50 V CB 2.162 33.706 31.823 -0.465 0.000 1.001 50 V HN 0.637 nan 8.190 nan 0.000 0.431 51 D N 4.114 124.507 120.400 -0.012 0.000 2.256 51 D HA 0.628 5.268 4.640 -0.001 0.000 0.240 51 D C -0.597 175.792 176.300 0.148 0.000 1.062 51 D CA -0.029 54.032 54.000 0.102 0.000 0.832 51 D CB 1.646 42.491 40.800 0.075 0.000 1.135 51 D HN 0.275 nan 8.370 nan 0.000 0.484 52 L N 1.323 122.695 121.223 0.248 0.000 2.346 52 L HA 0.594 4.933 4.340 -0.001 0.000 0.274 52 L C -0.464 176.570 176.870 0.273 0.000 1.007 52 L CA -1.257 53.744 54.840 0.268 0.000 0.818 52 L CB 2.047 44.309 42.059 0.339 0.000 1.284 52 L HN -0.017 nan 8.230 nan 0.000 0.424 53 V N 3.007 123.040 119.914 0.200 0.000 2.417 53 V HA 0.529 4.648 4.120 -0.001 0.000 0.291 53 V C -0.881 175.303 176.094 0.150 0.000 1.024 53 V CA -0.429 61.924 62.300 0.087 0.000 0.861 53 V CB 1.233 33.056 31.823 0.001 0.000 0.985 53 V HN 0.699 nan 8.190 nan 0.000 0.436 54 Y N 3.591 123.902 120.300 0.018 0.000 2.689 54 Y HA 0.798 5.347 4.550 -0.001 0.000 0.333 54 Y C -1.473 174.441 175.900 0.024 0.000 1.208 54 Y CA -2.054 56.017 58.100 -0.049 0.000 1.055 54 Y CB 1.201 39.675 38.460 0.023 0.000 1.304 54 Y HN 0.544 nan 8.280 nan 0.000 0.455 55 Y N -0.469 119.925 120.300 0.157 0.000 2.487 55 Y HA 0.677 5.226 4.550 -0.001 0.000 0.337 55 Y C -0.404 175.560 175.900 0.107 0.000 1.076 55 Y CA -1.355 56.760 58.100 0.025 0.000 1.115 55 Y CB 1.975 40.397 38.460 -0.063 0.000 1.235 55 Y HN 0.723 nan 8.280 nan 0.000 0.468 56 E N 2.077 122.348 120.200 0.120 0.000 2.182 56 E HA 0.133 4.482 4.350 -0.001 0.000 0.258 56 E C -1.321 175.142 176.600 -0.227 0.000 0.879 56 E CA -0.720 55.563 56.400 -0.194 0.000 0.754 56 E CB 1.212 30.807 29.700 -0.175 0.000 1.162 56 E HN 0.723 nan 8.360 nan 0.000 0.419 57 Q N 3.333 122.999 119.800 -0.223 0.000 2.293 57 Q HA 0.102 4.441 4.340 -0.001 0.000 0.263 57 Q C -0.934 175.000 176.000 -0.111 0.000 1.002 57 Q CA 0.276 55.998 55.803 -0.135 0.000 0.910 57 Q CB 0.930 29.621 28.738 -0.079 0.000 1.185 57 Q HN 0.552 nan 8.270 nan 0.000 0.401 58 Q N 3.675 123.476 119.800 0.002 0.000 2.325 58 Q HA 0.492 4.831 4.340 -0.001 0.000 0.270 58 Q C -1.031 175.094 176.000 0.209 0.000 1.020 58 Q CA -0.453 55.455 55.803 0.175 0.000 0.785 58 Q CB 2.262 31.232 28.738 0.386 0.000 1.259 58 Q HN 0.386 nan 8.270 nan 0.000 0.452 59 R N 1.911 122.534 120.500 0.204 0.000 2.750 59 R HA 0.694 5.033 4.340 -0.001 0.000 0.281 59 R C -1.286 175.202 176.300 0.314 0.000 0.972 59 R CA -0.640 55.510 56.100 0.083 0.000 0.912 59 R CB 1.682 31.974 30.300 -0.014 0.000 1.187 59 R HN 0.734 nan 8.270 nan 0.000 0.464 60 W N 0.324 121.649 121.300 0.040 0.000 2.895 60 W HA 0.564 5.224 4.660 -0.001 0.000 0.377 60 W C -1.934 174.589 176.519 0.007 0.000 1.191 60 W CA -1.015 56.357 57.345 0.045 0.000 1.179 60 W CB 1.120 30.654 29.460 0.122 0.000 1.469 60 W HN 0.277 nan 8.180 nan 0.000 0.577 61 K N 1.806 122.326 120.400 0.200 0.000 2.581 61 K HA 0.555 4.875 4.320 -0.001 0.000 0.249 61 K C -1.953 174.689 176.600 0.071 0.000 0.966 61 K CA -0.577 55.721 56.287 0.018 0.000 0.811 61 K CB 1.544 34.033 32.500 -0.019 0.000 1.223 61 K HN 0.686 nan 8.250 nan 0.000 0.438 62 L N 3.813 125.038 121.223 0.003 0.000 2.346 62 L HA 0.377 4.717 4.340 -0.001 0.000 0.276 62 L C 1.199 178.038 176.870 -0.052 0.000 1.006 62 L CA -0.729 54.075 54.840 -0.060 0.000 0.817 62 L CB 1.750 43.697 42.059 -0.186 0.000 1.272 62 L HN 0.721 nan 8.230 nan 0.000 0.421 63 N N 0.566 119.246 118.700 -0.034 0.000 2.270 63 N HA -0.141 4.599 4.740 -0.001 0.000 0.181 63 N C 1.568 177.085 175.510 0.012 0.000 1.016 63 N CA 1.377 54.420 53.050 -0.010 0.000 0.870 63 N CB 0.254 38.745 38.487 0.007 0.000 0.979 63 N HN 0.721 nan 8.380 nan 0.000 0.431 64 S N 0.450 116.157 115.700 0.011 0.000 2.603 64 S HA 0.054 4.523 4.470 -0.001 0.000 0.229 64 S C 1.504 176.148 174.600 0.073 0.000 0.972 64 S CA 0.308 58.538 58.200 0.051 0.000 0.935 64 S CB -0.244 63.000 63.200 0.073 0.000 0.769 64 S HN 0.251 nan 8.310 nan 0.000 0.536 65 L N 0.160 121.421 121.223 0.064 0.000 2.628 65 L HA 0.394 4.734 4.340 -0.001 0.000 0.229 65 L C 0.602 177.602 176.870 0.217 0.000 1.137 65 L CA -0.153 54.776 54.840 0.148 0.000 0.909 65 L CB -0.203 41.926 42.059 0.117 0.000 1.137 65 L HN 0.307 nan 8.230 nan 0.000 0.470 66 M N 0.162 119.829 119.600 0.112 0.000 2.242 66 M HA 0.201 4.681 4.480 -0.001 0.000 0.344 66 M C -0.623 175.821 176.300 0.240 0.000 1.140 66 M CA 0.257 55.578 55.300 0.035 0.000 1.160 66 M CB 0.739 33.325 32.600 -0.022 0.000 1.491 66 M HN 0.119 nan 8.290 nan 0.000 0.459 67 W N 0.743 122.088 121.300 0.074 0.000 3.075 67 W HA 0.546 5.206 4.660 -0.001 0.000 0.334 67 W C -1.896 174.720 176.519 0.161 0.000 1.243 67 W CA -1.068 56.339 57.345 0.102 0.000 1.170 67 W CB 0.508 29.966 29.460 -0.002 0.000 1.452 67 W HN 0.418 nan 8.180 nan 0.000 0.572 68 D N 3.133 123.761 120.400 0.379 0.000 2.359 68 D HA 0.329 4.969 4.640 -0.001 0.000 0.230 68 D C -1.055 175.486 176.300 0.401 0.000 1.118 68 D CA -2.632 51.499 54.000 0.220 0.000 0.844 68 D CB 1.794 42.686 40.800 0.153 0.000 1.059 68 D HN 0.097 nan 8.370 nan 0.000 0.493 69 P HA -0.205 nan 4.420 nan 0.000 0.217 69 P C 0.780 178.210 177.300 0.216 0.000 1.148 69 P CA 0.947 64.212 63.100 0.275 0.000 0.834 69 P CB 0.359 32.008 31.700 -0.085 0.000 0.783 70 N N 0.161 118.927 118.700 0.110 0.000 2.223 70 N HA -0.143 4.597 4.740 -0.001 0.000 0.185 70 N C 1.476 177.001 175.510 0.025 0.000 1.016 70 N CA 1.037 54.120 53.050 0.055 0.000 0.863 70 N CB -0.654 37.843 38.487 0.018 0.000 0.983 70 N HN 0.337 nan 8.380 nan 0.000 0.429 71 E N -1.061 119.154 120.200 0.025 0.000 2.511 71 E HA -0.020 4.330 4.350 -0.001 0.000 0.196 71 E C -0.268 176.042 176.600 -0.484 0.000 1.066 71 E CA 0.398 56.656 56.400 -0.237 0.000 0.871 71 E CB 0.117 29.623 29.700 -0.323 0.000 0.863 71 E HN 0.394 nan 8.360 nan 0.000 0.520 72 Y N -1.621 118.707 120.300 0.047 0.000 2.979 72 Y HA 0.256 4.805 4.550 -0.001 0.000 0.251 72 Y C 0.814 176.726 175.900 0.021 0.000 1.092 72 Y CA -0.050 58.057 58.100 0.011 0.000 1.206 72 Y CB 1.127 39.584 38.460 -0.004 0.000 1.254 72 Y HN 0.006 nan 8.280 nan 0.000 0.625 73 G N 0.933 109.805 108.800 0.120 0.000 2.136 73 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.242 73 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.242 73 G C 0.516 175.466 174.900 0.084 0.000 0.989 73 G CA 0.349 45.498 45.100 0.081 0.000 0.682 73 G HN 0.445 nan 8.290 nan 0.000 0.522 74 N N -1.605 117.157 118.700 0.103 0.000 2.828 74 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 74 N C 0.583 176.164 175.510 0.119 0.000 1.044 74 N CA 1.178 54.279 53.050 0.086 0.000 0.851 74 N CB -0.909 37.601 38.487 0.039 0.000 1.136 74 N HN 0.662 nan 8.380 nan 0.000 0.572 75 I N 1.382 122.061 120.570 0.182 0.000 2.769 75 I HA -0.080 4.089 4.170 -0.001 0.000 0.285 75 I C 1.966 178.330 176.117 0.411 0.000 1.173 75 I CA 1.323 62.768 61.300 0.242 0.000 1.389 75 I CB -0.457 37.637 38.000 0.157 0.000 1.404 75 I HN 0.301 nan 8.210 nan 0.000 0.544 76 T N 1.617 116.352 114.554 0.302 0.000 3.037 76 T HA 0.122 4.472 4.350 -0.001 0.000 0.252 76 T C 0.202 175.186 174.700 0.474 0.000 1.073 76 T CA -0.049 62.207 62.100 0.260 0.000 1.091 76 T CB 0.081 69.010 68.868 0.102 0.000 0.935 76 T HN 0.643 nan 8.240 nan 0.000 0.488 77 D N 0.393 121.067 120.400 0.458 0.000 2.599 77 D HA 0.570 5.209 4.640 -0.001 0.000 0.252 77 D C -0.965 175.562 176.300 0.377 0.000 1.232 77 D CA -1.159 53.083 54.000 0.404 0.000 0.819 77 D CB 0.923 41.814 40.800 0.152 0.000 1.401 77 D HN 0.342 nan 8.370 nan 0.000 0.429 78 F N -2.612 117.424 119.950 0.143 0.000 2.645 78 F HA 0.785 5.312 4.527 -0.001 0.000 0.310 78 F C -0.665 175.163 175.800 0.047 0.000 1.102 78 F CA -1.481 56.546 58.000 0.044 0.000 0.952 78 F CB 1.284 40.259 39.000 -0.043 0.000 1.326 78 F HN 0.119 nan 8.300 nan 0.000 0.456 79 R N 0.518 121.111 120.500 0.155 0.000 2.490 79 R HA 0.721 5.061 4.340 -0.001 0.000 0.278 79 R C -0.639 175.809 176.300 0.246 0.000 1.069 79 R CA -0.288 55.869 56.100 0.095 0.000 1.080 79 R CB 1.439 31.789 30.300 0.084 0.000 1.030 79 R HN 0.885 nan 8.270 nan 0.000 0.491 80 T N -0.157 114.488 114.554 0.152 0.000 2.942 80 T HA 0.232 4.582 4.350 -0.001 0.000 0.327 80 T C -0.992 173.746 174.700 0.064 0.000 1.360 80 T CA -0.626 61.602 62.100 0.212 0.000 1.055 80 T CB 1.039 70.159 68.868 0.419 0.000 1.261 80 T HN 0.553 nan 8.240 nan 0.000 0.485 81 S N 2.367 118.083 115.700 0.027 0.000 2.552 81 S HA 0.359 4.828 4.470 -0.001 0.000 0.289 81 S C 1.673 176.208 174.600 -0.110 0.000 1.304 81 S CA 0.330 58.507 58.200 -0.038 0.000 1.063 81 S CB 0.368 63.539 63.200 -0.048 0.000 0.848 81 S HN 0.982 nan 8.310 nan 0.000 0.499 82 A N 4.535 127.254 122.820 -0.169 0.000 2.067 82 A HA 0.236 4.556 4.320 -0.001 0.000 0.219 82 A C 2.293 179.740 177.584 -0.228 0.000 1.158 82 A CA 1.358 53.205 52.037 -0.316 0.000 0.661 82 A CB -1.114 17.530 19.000 -0.593 0.000 0.801 82 A HN 1.300 nan 8.150 nan 0.000 0.452 83 A N 0.137 122.861 122.820 -0.160 0.000 2.066 83 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 83 A C 1.398 178.882 177.584 -0.167 0.000 1.157 83 A CA 1.449 53.407 52.037 -0.132 0.000 0.670 83 A CB -0.338 18.604 19.000 -0.097 0.000 0.804 83 A HN 0.428 nan 8.150 nan 0.000 0.453 84 D N -0.157 120.095 120.400 -0.246 0.000 2.371 84 D HA 0.081 4.721 4.640 -0.001 0.000 0.221 84 D C 0.788 176.862 176.300 -0.377 0.000 0.986 84 D CA 0.845 54.563 54.000 -0.470 0.000 0.899 84 D CB -0.149 40.132 40.800 -0.866 0.000 0.902 84 D HN 0.750 nan 8.370 nan 0.000 0.530 85 I N -4.802 115.693 120.570 -0.125 0.000 3.042 85 I HA 0.495 4.665 4.170 -0.001 0.000 0.310 85 I C -0.838 175.376 176.117 0.161 0.000 1.117 85 I CA -1.555 59.799 61.300 0.090 0.000 1.003 85 I CB 1.862 39.972 38.000 0.183 0.000 1.228 85 I HN -0.248 nan 8.210 nan 0.000 0.443 86 W N 4.217 125.593 121.300 0.127 0.000 2.216 86 W HA 0.548 5.208 4.660 -0.000 0.000 0.326 86 W C -0.381 176.165 176.519 0.045 0.000 1.319 86 W CA 0.726 58.145 57.345 0.123 0.000 1.213 86 W CB 0.937 30.567 29.460 0.283 0.000 1.171 86 W HN 0.791 nan 8.180 nan 0.000 0.557 87 T N 4.495 118.361 114.554 -1.147 0.000 2.906 87 T HA 0.572 4.921 4.350 -0.001 0.000 0.295 87 T C -2.677 170.885 174.700 -1.897 0.000 1.061 87 T CA -2.156 59.202 62.100 -1.236 0.000 1.000 87 T CB 1.709 70.252 68.868 -0.542 0.000 1.103 87 T HN 0.319 nan 8.240 nan 0.000 0.486 88 P HA 0.237 nan 4.420 nan 0.000 0.275 88 P C -0.473 176.629 177.300 -0.329 0.000 1.228 88 P CA -0.210 62.386 63.100 -0.840 0.000 0.786 88 P CB 0.573 31.981 31.700 -0.486 0.000 0.927 89 D N 2.649 123.006 120.400 -0.072 0.000 3.057 89 D HA 0.073 4.713 4.640 -0.001 0.000 0.246 89 D C 0.186 176.574 176.300 0.147 0.000 1.238 89 D CA -0.326 53.706 54.000 0.053 0.000 0.949 89 D CB -0.339 40.550 40.800 0.148 0.000 1.086 89 D HN 0.123 nan 8.370 nan 0.000 0.487 90 I N 1.446 122.097 120.570 0.136 0.000 2.587 90 I HA 0.061 4.231 4.170 -0.001 0.000 0.284 90 I C 0.425 176.714 176.117 0.287 0.000 1.134 90 I CA 0.439 61.878 61.300 0.232 0.000 1.410 90 I CB 0.193 38.325 38.000 0.220 0.000 1.392 90 I HN 0.022 nan 8.210 nan 0.000 0.545 91 T N 5.327 120.075 114.554 0.323 0.000 2.893 91 T HA 0.607 4.957 4.350 -0.001 0.000 0.293 91 T C 0.067 174.875 174.700 0.180 0.000 1.027 91 T CA -0.570 61.672 62.100 0.237 0.000 0.988 91 T CB 2.082 71.068 68.868 0.197 0.000 1.043 91 T HN 0.683 nan 8.240 nan 0.000 0.461 92 A N 1.443 124.232 122.820 -0.052 0.000 2.388 92 A HA 0.444 4.764 4.320 -0.001 0.000 0.257 92 A C 0.217 177.743 177.584 -0.095 0.000 1.095 92 A CA -0.256 51.501 52.037 -0.467 0.000 0.791 92 A CB 0.014 18.694 19.000 -0.533 0.000 1.029 92 A HN 1.025 nan 8.150 nan 0.000 0.489 93 Y N 1.963 122.179 120.300 -0.141 0.000 2.510 93 Y HA 0.091 4.640 4.550 -0.000 0.000 0.273 93 Y C 1.573 177.510 175.900 0.062 0.000 1.119 93 Y CA 1.300 59.454 58.100 0.091 0.000 1.286 93 Y CB 0.427 38.963 38.460 0.127 0.000 1.061 93 Y HN 0.572 nan 8.280 nan 0.000 0.542 94 S N -0.422 115.238 115.700 -0.066 0.000 2.711 94 S HA 0.261 4.731 4.470 -0.001 0.000 0.247 94 S C 0.226 174.827 174.600 0.003 0.000 1.079 94 S CA -0.191 57.972 58.200 -0.062 0.000 1.050 94 S CB -0.752 62.493 63.200 0.075 0.000 0.885 94 S HN 0.302 nan 8.310 nan 0.000 0.498 95 S N 1.414 117.086 115.700 -0.048 0.000 2.585 95 S HA 0.389 4.859 4.470 -0.001 0.000 0.273 95 S C 0.898 175.483 174.600 -0.024 0.000 1.339 95 S CA 0.270 58.472 58.200 0.004 0.000 1.028 95 S CB 0.980 64.157 63.200 -0.039 0.000 0.906 95 S HN 0.580 nan 8.310 nan 0.000 0.528 96 T N -0.878 113.676 114.554 -0.000 0.000 3.040 96 T HA 0.441 4.791 4.350 -0.001 0.000 0.266 96 T C 0.293 174.978 174.700 -0.025 0.000 1.005 96 T CA -0.567 61.518 62.100 -0.025 0.000 0.906 96 T CB -0.217 68.636 68.868 -0.024 0.000 1.082 96 T HN 0.711 nan 8.240 nan 0.000 0.531 97 R N 0.784 121.274 120.500 -0.016 0.000 2.663 97 R HA 0.505 4.845 4.340 -0.001 0.000 0.267 97 R C -3.196 173.094 176.300 -0.017 0.000 1.038 97 R CA -1.760 54.330 56.100 -0.018 0.000 0.886 97 R CB 1.310 31.607 30.300 -0.004 0.000 1.249 97 R HN 0.037 nan 8.270 nan 0.000 0.463 98 P HA 0.024 nan 4.420 nan 0.000 0.265 98 P C -0.455 176.845 177.300 -0.001 0.000 1.193 98 P CA -0.325 62.758 63.100 -0.029 0.000 0.765 98 P CB 0.486 32.166 31.700 -0.033 0.000 0.823 99 V N 4.156 124.076 119.914 0.011 0.000 2.694 99 V HA -0.093 4.026 4.120 -0.001 0.000 0.306 99 V C 0.755 176.858 176.094 0.015 0.000 1.054 99 V CA 0.697 63.019 62.300 0.038 0.000 1.161 99 V CB -0.189 31.675 31.823 0.069 0.000 0.916 99 V HN 0.530 nan 8.190 nan 0.000 0.490 100 Q N 3.249 123.054 119.800 0.008 0.000 2.271 100 Q HA 0.490 4.830 4.340 -0.001 0.000 0.258 100 Q C -0.833 175.151 176.000 -0.027 0.000 0.936 100 Q CA -0.612 55.186 55.803 -0.008 0.000 0.909 100 Q CB 2.176 30.909 28.738 -0.008 0.000 1.253 100 Q HN 0.592 nan 8.270 nan 0.000 0.440 101 V N 4.670 124.572 119.914 -0.021 0.000 2.461 101 V HA 0.108 4.228 4.120 -0.001 0.000 0.275 101 V C 0.661 176.733 176.094 -0.036 0.000 1.047 101 V CA 0.088 62.370 62.300 -0.030 0.000 0.955 101 V CB 0.922 32.745 31.823 -0.001 0.000 0.988 101 V HN 0.780 nan 8.190 nan 0.000 0.471 102 L N 3.808 124.998 121.223 -0.056 0.000 2.766 102 L HA 0.261 4.601 4.340 -0.001 0.000 0.242 102 L C 0.760 177.603 176.870 -0.045 0.000 1.136 102 L CA 0.178 54.990 54.840 -0.047 0.000 0.933 102 L CB 0.459 42.488 42.059 -0.051 0.000 1.241 102 L HN 0.758 nan 8.230 nan 0.000 0.522 103 S N -1.115 114.554 115.700 -0.052 0.000 2.599 103 S HA 0.737 5.206 4.470 -0.001 0.000 0.294 103 S C -2.779 171.812 174.600 -0.016 0.000 1.094 103 S CA -1.388 56.779 58.200 -0.056 0.000 0.931 103 S CB 1.718 64.851 63.200 -0.111 0.000 1.093 103 S HN -0.210 nan 8.310 nan 0.000 0.488 104 P HA 0.209 nan 4.420 nan 0.000 0.269 104 P C -0.875 176.490 177.300 0.109 0.000 1.215 104 P CA -0.292 62.830 63.100 0.037 0.000 0.780 104 P CB 0.204 31.919 31.700 0.024 0.000 0.898 105 Q N 1.729 121.606 119.800 0.128 0.000 2.810 105 Q HA 0.372 4.712 4.340 -0.001 0.000 0.236 105 Q C -0.353 175.729 176.000 0.137 0.000 1.278 105 Q CA 0.082 56.023 55.803 0.231 0.000 1.065 105 Q CB -0.073 28.750 28.738 0.143 0.000 1.364 105 Q HN 0.463 nan 8.270 nan 0.000 0.570 106 I N 0.576 121.276 120.570 0.215 0.000 2.582 106 I HA 0.617 4.787 4.170 -0.001 0.000 0.292 106 I C -0.526 175.677 176.117 0.144 0.000 1.066 106 I CA -0.866 60.491 61.300 0.095 0.000 1.053 106 I CB 2.089 40.132 38.000 0.072 0.000 1.241 106 I HN 0.307 nan 8.210 nan 0.000 0.421 107 A N 5.299 128.124 122.820 0.009 0.000 2.344 107 A HA 0.908 5.228 4.320 -0.001 0.000 0.307 107 A C -1.110 176.441 177.584 -0.056 0.000 1.151 107 A CA -0.596 51.448 52.037 0.010 0.000 0.842 107 A CB 1.799 20.712 19.000 -0.146 0.000 1.350 107 A HN 0.383 nan 8.150 nan 0.000 0.459 108 V N 0.809 120.659 119.914 -0.107 0.000 2.448 108 V HA 0.473 4.593 4.120 -0.001 0.000 0.295 108 V C -0.598 175.325 176.094 -0.286 0.000 1.025 108 V CA -0.450 61.743 62.300 -0.178 0.000 0.859 108 V CB 1.315 33.070 31.823 -0.114 0.000 0.988 108 V HN 0.606 nan 8.190 nan 0.000 0.431 109 V N 3.956 123.601 119.914 -0.448 0.000 2.417 109 V HA 0.543 4.662 4.120 -0.001 0.000 0.291 109 V C 0.283 176.248 176.094 -0.214 0.000 1.024 109 V CA -0.245 61.799 62.300 -0.427 0.000 0.861 109 V CB 1.913 33.382 31.823 -0.589 0.000 0.985 109 V HN 0.921 nan 8.190 nan 0.000 0.436 110 T N 2.332 116.797 114.554 -0.148 0.000 2.918 110 T HA 0.318 4.668 4.350 -0.001 0.000 0.286 110 T C 1.029 175.412 174.700 -0.528 0.000 1.026 110 T CA -0.150 61.846 62.100 -0.172 0.000 1.031 110 T CB 1.217 69.954 68.868 -0.219 0.000 1.046 110 T HN 0.994 nan 8.240 nan 0.000 0.479 111 H N 0.628 119.137 119.070 -0.935 0.000 2.489 111 H HA -0.045 4.511 4.556 -0.001 0.000 0.293 111 H C 1.319 176.123 175.328 -0.873 0.000 1.066 111 H CA 1.611 56.602 56.048 -1.763 0.000 1.305 111 H CB -0.085 28.756 29.762 -1.535 0.000 1.386 111 H HN 0.518 nan 8.280 nan 0.000 0.551 112 D N -0.176 119.619 120.400 -1.008 0.000 2.363 112 D HA 0.057 4.696 4.640 -0.001 0.000 0.226 112 D C 1.697 177.780 176.300 -0.362 0.000 1.020 112 D CA 0.587 54.231 54.000 -0.594 0.000 0.892 112 D CB -0.428 40.049 40.800 -0.539 0.000 0.900 112 D HN 0.671 nan 8.370 nan 0.000 0.531 113 G N 0.114 108.705 108.800 -0.349 0.000 2.175 113 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.244 113 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.244 113 G C 0.330 175.115 174.900 -0.190 0.000 0.982 113 G CA 0.300 45.292 45.100 -0.179 0.000 0.641 113 G HN 0.793 nan 8.290 nan 0.000 0.527 114 S N -0.487 115.061 115.700 -0.254 0.000 2.565 114 S HA 0.724 5.194 4.470 -0.001 0.000 0.274 114 S C -0.052 174.330 174.600 -0.364 0.000 1.309 114 S CA -0.323 57.707 58.200 -0.283 0.000 1.043 114 S CB 2.675 65.728 63.200 -0.244 0.000 0.939 114 S HN 1.015 nan 8.310 nan 0.000 0.504 115 V N 4.222 123.789 119.914 -0.579 0.000 2.495 115 V HA 0.477 4.596 4.120 -0.001 0.000 0.298 115 V C -0.211 175.472 176.094 -0.685 0.000 1.031 115 V CA -0.658 61.200 62.300 -0.736 0.000 0.871 115 V CB 1.599 32.678 31.823 -1.240 0.000 0.988 115 V HN 1.023 nan 8.190 nan 0.000 0.432 116 M N 5.221 124.580 119.600 -0.402 0.000 2.364 116 M HA 0.651 5.130 4.480 -0.001 0.000 0.334 116 M C -1.950 174.313 176.300 -0.062 0.000 1.107 116 M CA -0.551 54.617 55.300 -0.220 0.000 0.988 116 M CB 1.597 34.117 32.600 -0.134 0.000 1.673 116 M HN 0.648 nan 8.290 nan 0.000 0.441 117 F N 6.267 126.123 119.950 -0.156 0.000 2.573 117 F HA 0.557 5.083 4.527 -0.001 0.000 0.316 117 F C -1.652 174.139 175.800 -0.016 0.000 1.148 117 F CA -1.231 56.744 58.000 -0.041 0.000 0.940 117 F CB 1.293 40.361 39.000 0.112 0.000 1.214 117 F HN 0.463 nan 8.300 nan 0.000 0.448 118 I N 8.179 128.550 120.570 -0.331 0.000 2.833 118 I HA 0.226 4.396 4.170 -0.001 0.000 0.286 118 I C -2.499 173.310 176.117 -0.513 0.000 1.287 118 I CA -1.543 59.533 61.300 -0.374 0.000 1.046 118 I CB 1.000 38.864 38.000 -0.227 0.000 1.612 118 I HN 0.290 nan 8.210 nan 0.000 0.585 119 P HA 0.271 nan 4.420 nan 0.000 0.280 119 P C -0.397 176.754 177.300 -0.249 0.000 1.244 119 P CA -0.099 62.680 63.100 -0.535 0.000 0.784 119 P CB 1.770 33.110 31.700 -0.599 0.000 0.913 120 A N 3.852 126.571 122.820 -0.168 0.000 2.310 120 A HA 0.531 4.850 4.320 -0.001 0.000 0.299 120 A C -0.133 177.342 177.584 -0.182 0.000 1.147 120 A CA -0.346 51.645 52.037 -0.077 0.000 0.818 120 A CB 0.621 19.644 19.000 0.039 0.000 1.096 120 A HN 0.601 nan 8.150 nan 0.000 0.495 121 Q N 0.537 120.125 119.800 -0.353 0.000 2.418 121 Q HA 0.446 4.785 4.340 -0.001 0.000 0.282 121 Q C -1.080 174.709 176.000 -0.352 0.000 1.044 121 Q CA -0.798 54.793 55.803 -0.352 0.000 0.813 121 Q CB 2.817 31.286 28.738 -0.448 0.000 1.428 121 Q HN 0.779 nan 8.270 nan 0.000 0.402 122 R N 1.564 121.979 120.500 -0.142 0.000 2.393 122 R HA 0.615 4.954 4.340 -0.001 0.000 0.310 122 R C -1.596 174.739 176.300 0.059 0.000 0.968 122 R CA -0.571 55.509 56.100 -0.034 0.000 0.867 122 R CB 0.902 31.200 30.300 -0.004 0.000 1.124 122 R HN 0.565 nan 8.270 nan 0.000 0.450 123 L N 2.452 123.784 121.223 0.182 0.000 2.410 123 L HA 0.482 4.821 4.340 -0.001 0.000 0.270 123 L C -1.359 175.666 176.870 0.258 0.000 0.983 123 L CA -0.038 54.953 54.840 0.252 0.000 0.822 123 L CB 2.523 44.837 42.059 0.424 0.000 1.285 123 L HN 0.529 nan 8.230 nan 0.000 0.409 124 S N 4.865 120.678 115.700 0.189 0.000 2.462 124 S HA 0.823 5.293 4.470 -0.001 0.000 0.294 124 S C -0.858 173.868 174.600 0.210 0.000 1.144 124 S CA -0.332 57.962 58.200 0.157 0.000 1.088 124 S CB 0.718 63.951 63.200 0.056 0.000 1.009 124 S HN 0.556 nan 8.310 nan 0.000 0.484 125 F N -0.228 119.712 119.950 -0.017 0.000 2.662 125 F HA 0.660 5.187 4.527 -0.001 0.000 0.312 125 F C -0.983 174.799 175.800 -0.030 0.000 1.113 125 F CA -1.544 56.432 58.000 -0.041 0.000 0.951 125 F CB 1.076 40.039 39.000 -0.062 0.000 1.344 125 F HN 0.297 nan 8.300 nan 0.000 0.462 126 M N 3.261 122.833 119.600 -0.047 0.000 2.251 126 M HA 0.375 4.854 4.480 -0.001 0.000 0.346 126 M C -0.951 175.224 176.300 -0.208 0.000 1.499 126 M CA 0.112 55.345 55.300 -0.111 0.000 1.128 126 M CB 0.367 32.970 32.600 0.005 0.000 1.809 126 M HN 0.727 nan 8.290 nan 0.000 0.464 127 c N 4.092 122.520 118.600 -0.286 0.000 3.046 127 c HA 0.374 4.943 4.570 -0.001 0.000 0.388 127 c C -1.552 172.454 174.090 -0.139 0.000 1.041 127 c CA -0.942 55.234 56.329 -0.255 0.000 1.241 127 c CB 1.554 43.707 42.510 -0.595 0.000 1.638 127 c HN 0.854 nan 8.230 nan 0.000 0.539 128 D N 5.871 126.232 120.400 -0.064 0.000 2.373 128 D HA 0.484 5.124 4.640 -0.001 0.000 0.227 128 D C -1.694 174.574 176.300 -0.052 0.000 1.091 128 D CA -1.791 52.178 54.000 -0.051 0.000 0.840 128 D CB 1.801 42.579 40.800 -0.037 0.000 1.060 128 D HN 0.469 nan 8.370 nan 0.000 0.502 129 P HA 0.088 nan 4.420 nan 0.000 0.255 129 P C -0.009 177.219 177.300 -0.120 0.000 1.248 129 P CA -0.164 62.887 63.100 -0.081 0.000 0.807 129 P CB 0.056 31.747 31.700 -0.015 0.000 1.150 130 T N 0.931 115.435 114.554 -0.083 0.000 2.819 130 T HA 0.233 4.582 4.350 -0.001 0.000 0.282 130 T C 1.515 176.148 174.700 -0.112 0.000 1.013 130 T CA 1.849 63.903 62.100 -0.077 0.000 1.159 130 T CB -0.417 68.419 68.868 -0.053 0.000 1.007 130 T HN 0.430 nan 8.240 nan 0.000 0.514 131 G N 2.212 110.954 108.800 -0.097 0.000 2.179 131 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.220 131 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.220 131 G C 1.053 175.873 174.900 -0.132 0.000 0.990 131 G CA 0.159 45.196 45.100 -0.105 0.000 0.646 131 G HN 0.686 nan 8.290 nan 0.000 0.517 132 V N 1.955 121.778 119.914 -0.152 0.000 2.490 132 V HA -0.033 4.087 4.120 -0.001 0.000 0.250 132 V C 2.278 178.357 176.094 -0.024 0.000 1.061 132 V CA 3.096 65.302 62.300 -0.158 0.000 1.064 132 V CB -0.161 31.588 31.823 -0.124 0.000 0.670 132 V HN 0.679 nan 8.190 nan 0.000 0.461 133 D N -0.434 119.964 120.400 -0.003 0.000 2.328 133 D HA 0.062 4.702 4.640 -0.001 0.000 0.226 133 D C 0.939 177.237 176.300 -0.003 0.000 1.066 133 D CA 0.671 54.681 54.000 0.017 0.000 0.861 133 D CB -0.251 40.561 40.800 0.020 0.000 0.912 133 D HN 0.577 nan 8.370 nan 0.000 0.521 134 S N -1.239 114.447 115.700 -0.024 0.000 2.758 134 S HA 0.275 4.744 4.470 -0.001 0.000 0.292 134 S C 1.018 175.604 174.600 -0.025 0.000 1.131 134 S CA -0.802 57.383 58.200 -0.025 0.000 0.997 134 S CB 2.100 65.279 63.200 -0.035 0.000 1.111 134 S HN -0.017 nan 8.310 nan 0.000 0.552 135 E N 0.020 120.207 120.200 -0.021 0.000 2.107 135 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 135 E C 1.508 178.091 176.600 -0.028 0.000 0.982 135 E CA 0.801 57.191 56.400 -0.017 0.000 0.809 135 E CB -0.048 29.644 29.700 -0.013 0.000 0.756 135 E HN 0.660 nan 8.360 nan 0.000 0.459 136 E N -0.020 120.157 120.200 -0.038 0.000 2.208 136 E HA -0.024 4.326 4.350 -0.001 0.000 0.193 136 E C 1.056 177.609 176.600 -0.077 0.000 0.988 136 E CA 0.731 57.102 56.400 -0.048 0.000 0.828 136 E CB 0.123 29.795 29.700 -0.046 0.000 0.763 136 E HN 0.336 nan 8.360 nan 0.000 0.478 137 G N 0.642 109.381 108.800 -0.102 0.000 2.782 137 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.228 137 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.228 137 G C -0.298 174.443 174.900 -0.266 0.000 1.372 137 G CA -0.286 44.704 45.100 -0.183 0.000 0.862 137 G HN 0.486 nan 8.290 nan 0.000 0.547 138 A N -1.175 121.336 122.820 -0.515 0.000 2.299 138 A HA 0.959 5.279 4.320 -0.001 0.000 0.332 138 A C 0.244 177.572 177.584 -0.426 0.000 1.131 138 A CA 0.542 52.265 52.037 -0.524 0.000 0.844 138 A CB 1.738 20.280 19.000 -0.763 0.000 1.251 138 A HN 1.624 nan 8.150 nan 0.000 0.486 139 T N 0.358 114.808 114.554 -0.174 0.000 2.879 139 T HA 0.534 4.884 4.350 -0.001 0.000 0.290 139 T C -0.983 173.786 174.700 0.115 0.000 0.993 139 T CA -0.144 61.960 62.100 0.007 0.000 0.975 139 T CB 0.670 69.538 68.868 0.000 0.000 0.981 139 T HN 0.749 nan 8.240 nan 0.000 0.439 140 c N 2.334 121.092 118.600 0.262 0.000 2.889 140 c HA 1.007 5.577 4.570 -0.001 0.000 0.307 140 c C -0.125 174.118 174.090 0.255 0.000 1.251 140 c CA -0.611 55.888 56.329 0.283 0.000 1.593 140 c CB 1.378 44.123 42.510 0.390 0.000 2.104 140 c HN 1.048 nan 8.230 nan 0.000 0.476 141 A N 0.743 123.716 122.820 0.254 0.000 2.475 141 A HA 0.884 5.204 4.320 -0.001 0.000 0.301 141 A C -1.393 176.248 177.584 0.096 0.000 1.059 141 A CA -0.473 51.638 52.037 0.123 0.000 0.710 141 A CB 1.618 20.666 19.000 0.081 0.000 1.288 141 A HN 1.470 nan 8.150 nan 0.000 0.408 142 V N 1.885 121.727 119.914 -0.120 0.000 2.777 142 V HA 0.555 4.675 4.120 -0.001 0.000 0.306 142 V C -1.113 174.865 176.094 -0.193 0.000 1.112 142 V CA -0.744 61.418 62.300 -0.229 0.000 0.917 142 V CB 1.978 33.378 31.823 -0.706 0.000 1.018 142 V HN 0.909 nan 8.190 nan 0.000 0.426 143 K N 5.507 125.838 120.400 -0.115 0.000 2.172 143 K HA 0.609 4.928 4.320 -0.001 0.000 0.276 143 K C -1.453 175.101 176.600 -0.076 0.000 1.013 143 K CA -0.055 56.231 56.287 -0.001 0.000 0.913 143 K CB 1.396 33.925 32.500 0.048 0.000 1.055 143 K HN 0.574 nan 8.250 nan 0.000 0.461 144 F N 0.306 120.314 119.950 0.096 0.000 2.532 144 F HA 0.643 5.170 4.527 -0.001 0.000 0.321 144 F C 0.689 176.605 175.800 0.192 0.000 1.089 144 F CA -0.324 57.782 58.000 0.177 0.000 0.926 144 F CB 2.612 41.762 39.000 0.250 0.000 1.168 144 F HN 0.668 nan 8.300 nan 0.000 0.459 145 G N 0.308 109.350 108.800 0.402 0.000 2.322 145 G HA2 0.324 4.284 3.960 -0.001 0.000 0.295 145 G HA3 0.324 4.284 3.960 -0.001 0.000 0.295 145 G C -1.609 173.487 174.900 0.327 0.000 1.369 145 G CA -0.940 44.350 45.100 0.318 0.000 0.821 145 G HN 0.611 nan 8.290 nan 0.000 0.536 146 S N -0.551 115.332 115.700 0.305 0.000 2.560 146 S HA 0.110 4.580 4.470 -0.001 0.000 0.284 146 S C 1.002 175.845 174.600 0.405 0.000 1.327 146 S CA 0.221 58.635 58.200 0.357 0.000 1.055 146 S CB 0.204 63.639 63.200 0.392 0.000 0.868 146 S HN 0.606 nan 8.310 nan 0.000 0.506 147 W N 4.595 125.997 121.300 0.169 0.000 2.576 147 W HA 0.021 4.681 4.660 -0.000 0.000 0.270 147 W C 1.189 177.753 176.519 0.075 0.000 1.255 147 W CA 1.245 58.635 57.345 0.076 0.000 1.314 147 W CB 0.135 29.611 29.460 0.027 0.000 1.101 147 W HN 0.713 nan 8.180 nan 0.000 0.595 148 V N -3.179 116.879 119.914 0.240 0.000 3.556 148 V HA 0.262 4.381 4.120 -0.001 0.000 0.287 148 V C -0.658 175.445 176.094 0.014 0.000 1.422 148 V CA -0.081 62.246 62.300 0.045 0.000 1.038 148 V CB -0.845 30.904 31.823 -0.123 0.000 0.850 148 V HN -0.052 nan 8.190 nan 0.000 0.437 149 Y N 2.507 122.931 120.300 0.206 0.000 2.328 149 Y HA 0.698 5.247 4.550 -0.001 0.000 0.337 149 Y C 1.008 176.708 175.900 -0.335 0.000 0.966 149 Y CA -0.362 57.746 58.100 0.014 0.000 1.136 149 Y CB 1.692 40.189 38.460 0.063 0.000 1.170 149 Y HN 0.289 nan 8.280 nan 0.000 0.470 150 S N 1.185 116.586 115.700 -0.499 0.000 2.596 150 S HA 0.172 4.642 4.470 -0.001 0.000 0.260 150 S C 1.588 175.920 174.600 -0.447 0.000 1.336 150 S CA -0.144 57.454 58.200 -1.003 0.000 0.993 150 S CB 1.020 63.857 63.200 -0.604 0.000 0.923 150 S HN 0.958 nan 8.310 nan 0.000 0.567 151 G N 0.311 108.800 108.800 -0.518 0.000 2.499 151 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.221 151 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.221 151 G C 0.749 175.450 174.900 -0.331 0.000 1.109 151 G CA 0.605 45.465 45.100 -0.399 0.000 0.749 151 G HN 0.684 nan 8.290 nan 0.000 0.568 152 F N 0.712 120.603 119.950 -0.099 0.000 2.558 152 F HA 0.199 4.725 4.527 -0.001 0.000 0.298 152 F C 2.410 178.178 175.800 -0.053 0.000 1.119 152 F CA 0.891 58.855 58.000 -0.059 0.000 1.451 152 F CB 0.121 39.095 39.000 -0.044 0.000 1.091 152 F HN 0.222 nan 8.300 nan 0.000 0.563 153 E N -0.369 119.876 120.200 0.075 0.000 2.175 153 E HA 0.205 4.555 4.350 -0.001 0.000 0.195 153 E C 0.284 176.831 176.600 -0.088 0.000 0.934 153 E CA 0.530 56.932 56.400 0.004 0.000 0.870 153 E CB 0.716 30.458 29.700 0.070 0.000 0.838 153 E HN 0.040 nan 8.360 nan 0.000 0.474 154 I N 1.921 122.450 120.570 -0.067 0.000 2.439 154 I HA 0.303 4.472 4.170 -0.001 0.000 0.285 154 I C -0.933 175.166 176.117 -0.029 0.000 1.021 154 I CA -0.779 60.492 61.300 -0.047 0.000 1.091 154 I CB 1.523 39.524 38.000 0.001 0.000 1.242 154 I HN -0.000 nan 8.210 nan 0.000 0.439 155 D N 6.358 126.747 120.400 -0.017 0.000 2.229 155 D HA 0.659 5.298 4.640 -0.001 0.000 0.249 155 D C -0.809 175.508 176.300 0.027 0.000 1.027 155 D CA -0.122 53.870 54.000 -0.014 0.000 0.923 155 D CB 1.542 42.335 40.800 -0.013 0.000 1.174 155 D HN 0.324 nan 8.370 nan 0.000 0.443 156 L N 1.716 122.959 121.223 0.033 0.000 2.333 156 L HA 0.587 4.926 4.340 -0.001 0.000 0.269 156 L C -0.011 176.887 176.870 0.047 0.000 1.010 156 L CA -0.961 53.914 54.840 0.058 0.000 0.818 156 L CB 1.753 43.860 42.059 0.080 0.000 1.306 156 L HN 0.446 nan 8.230 nan 0.000 0.430 157 K N -0.456 119.975 120.400 0.051 0.000 2.512 157 K HA 0.735 5.054 4.320 -0.001 0.000 0.263 157 K C -1.019 175.606 176.600 0.040 0.000 0.966 157 K CA -0.751 55.560 56.287 0.041 0.000 0.851 157 K CB 2.193 34.712 32.500 0.032 0.000 1.395 157 K HN 0.579 nan 8.250 nan 0.000 0.440 158 T N -1.926 112.650 114.554 0.036 0.000 2.945 158 T HA 0.286 4.636 4.350 -0.001 0.000 0.286 158 T C -0.040 174.673 174.700 0.022 0.000 1.025 158 T CA -0.671 61.447 62.100 0.031 0.000 1.039 158 T CB 1.373 70.268 68.868 0.045 0.000 1.068 158 T HN 0.530 nan 8.240 nan 0.000 0.497 159 D N 0.259 120.668 120.400 0.015 0.000 2.289 159 D HA 0.150 4.789 4.640 -0.001 0.000 0.207 159 D C 0.720 177.028 176.300 0.014 0.000 0.966 159 D CA 0.941 54.948 54.000 0.011 0.000 0.868 159 D CB 0.563 41.367 40.800 0.005 0.000 0.943 159 D HN 0.711 nan 8.370 nan 0.000 0.514 160 T N -0.606 113.960 114.554 0.020 0.000 2.830 160 T HA 0.164 4.514 4.350 -0.001 0.000 0.322 160 T C -1.000 173.716 174.700 0.027 0.000 1.501 160 T CA -0.630 61.482 62.100 0.020 0.000 1.036 160 T CB 1.628 70.507 68.868 0.018 0.000 1.379 160 T HN -0.135 nan 8.240 nan 0.000 0.493 161 D N 0.951 121.365 120.400 0.023 0.000 2.339 161 D HA 0.123 4.763 4.640 -0.001 0.000 0.217 161 D C 0.245 176.558 176.300 0.023 0.000 1.050 161 D CA 0.184 54.199 54.000 0.025 0.000 0.856 161 D CB 0.229 41.041 40.800 0.019 0.000 0.922 161 D HN 0.223 nan 8.370 nan 0.000 0.518 162 Q N 1.121 120.934 119.800 0.021 0.000 2.322 162 Q HA 0.265 4.604 4.340 -0.001 0.000 0.256 162 Q C -0.200 175.816 176.000 0.026 0.000 0.960 162 Q CA -0.594 55.219 55.803 0.016 0.000 0.934 162 Q CB 1.993 30.738 28.738 0.012 0.000 1.200 162 Q HN 0.080 nan 8.270 nan 0.000 0.435 163 V N 2.766 122.692 119.914 0.021 0.000 2.694 163 V HA -0.105 4.015 4.120 -0.001 0.000 0.306 163 V C 0.650 176.761 176.094 0.028 0.000 1.054 163 V CA 0.102 62.422 62.300 0.034 0.000 1.161 163 V CB 0.544 32.367 31.823 -0.001 0.000 0.916 163 V HN 0.636 nan 8.190 nan 0.000 0.490 164 D N 4.250 124.675 120.400 0.042 0.000 2.346 164 D HA 0.127 4.767 4.640 -0.001 0.000 0.260 164 D C 0.521 176.843 176.300 0.037 0.000 1.252 164 D CA 0.232 54.254 54.000 0.037 0.000 0.895 164 D CB 0.831 41.656 40.800 0.042 0.000 1.097 164 D HN 0.472 nan 8.370 nan 0.000 0.489 165 L N 2.864 124.110 121.223 0.038 0.000 2.640 165 L HA -0.001 4.339 4.340 -0.001 0.000 0.230 165 L C 2.156 179.084 176.870 0.096 0.000 1.123 165 L CA -0.004 54.872 54.840 0.059 0.000 0.900 165 L CB 0.036 42.097 42.059 0.003 0.000 1.146 165 L HN 0.353 nan 8.230 nan 0.000 0.484 166 S N -1.877 113.867 115.700 0.073 0.000 2.447 166 S HA -0.084 4.386 4.470 -0.001 0.000 0.233 166 S C 1.568 176.223 174.600 0.092 0.000 1.006 166 S CA 0.921 59.167 58.200 0.076 0.000 0.957 166 S CB -0.087 63.150 63.200 0.061 0.000 0.773 166 S HN 0.272 nan 8.310 nan 0.000 0.507 167 S N 0.296 116.052 115.700 0.094 0.000 2.575 167 S HA 0.324 4.794 4.470 -0.001 0.000 0.237 167 S C -0.203 174.459 174.600 0.103 0.000 0.975 167 S CA -0.726 57.526 58.200 0.087 0.000 0.960 167 S CB -0.324 62.901 63.200 0.040 0.000 0.822 167 S HN 0.624 nan 8.310 nan 0.000 0.472 168 Y N 2.704 123.024 120.300 0.033 0.000 2.610 168 Y HA 0.066 4.616 4.550 -0.001 0.000 0.332 168 Y C 0.132 176.104 175.900 0.121 0.000 1.201 168 Y CA -0.789 57.346 58.100 0.059 0.000 1.465 168 Y CB 0.107 38.593 38.460 0.043 0.000 1.283 168 Y HN 0.315 nan 8.280 nan 0.000 0.563 169 Y N 6.393 126.281 120.300 -0.687 0.000 2.713 169 Y HA 0.242 4.791 4.550 -0.000 0.000 0.341 169 Y C 0.938 176.710 175.900 -0.213 0.000 1.167 169 Y CA -0.584 57.290 58.100 -0.377 0.000 1.503 169 Y CB 0.391 38.623 38.460 -0.379 0.000 1.199 169 Y HN 0.765 nan 8.280 nan 0.000 0.525 170 A N 3.628 126.285 122.820 -0.272 0.000 2.125 170 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 170 A C 1.530 178.822 177.584 -0.487 0.000 1.156 170 A CA 1.575 53.460 52.037 -0.253 0.000 0.671 170 A CB -0.416 18.525 19.000 -0.099 0.000 0.794 170 A HN 0.649 nan 8.150 nan 0.000 0.459 171 S N -0.288 114.727 115.700 -1.142 0.000 2.651 171 S HA 0.243 4.713 4.470 -0.001 0.000 0.246 171 S C 0.440 174.602 174.600 -0.730 0.000 1.039 171 S CA 0.057 57.767 58.200 -0.816 0.000 1.013 171 S CB -0.018 62.873 63.200 -0.515 0.000 0.861 171 S HN 0.482 nan 8.310 nan 0.000 0.485 172 S N 1.952 117.265 115.700 -0.645 0.000 2.563 172 S HA 0.077 4.547 4.470 -0.001 0.000 0.284 172 S C 1.409 175.961 174.600 -0.080 0.000 1.331 172 S CA -0.226 57.921 58.200 -0.088 0.000 1.047 172 S CB 0.434 63.677 63.200 0.071 0.000 0.859 172 S HN 0.170 nan 8.310 nan 0.000 0.514 173 K N 2.159 122.477 120.400 -0.136 0.000 2.211 173 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 173 K C -0.307 175.960 176.600 -0.555 0.000 1.047 173 K CA 1.354 57.378 56.287 -0.439 0.000 0.935 173 K CB -0.407 31.648 32.500 -0.742 0.000 0.728 173 K HN 0.673 nan 8.250 nan 0.000 0.452 174 Y N 0.721 121.130 120.300 0.181 0.000 2.425 174 Y HA 0.228 4.778 4.550 -0.001 0.000 0.344 174 Y C 0.226 176.284 175.900 0.264 0.000 0.969 174 Y CA -1.599 56.643 58.100 0.236 0.000 1.052 174 Y CB 1.403 40.047 38.460 0.306 0.000 1.215 174 Y HN -0.034 nan 8.280 nan 0.000 0.451 175 E N 2.159 122.560 120.200 0.334 0.000 2.248 175 E HA 0.672 5.022 4.350 -0.001 0.000 0.272 175 E C -1.294 175.363 176.600 0.094 0.000 1.008 175 E CA -0.793 55.713 56.400 0.178 0.000 0.856 175 E CB 2.021 31.783 29.700 0.103 0.000 1.120 175 E HN 0.547 nan 8.360 nan 0.000 0.397 176 I N 2.592 123.085 120.570 -0.127 0.000 2.321 176 I HA 0.075 4.245 4.170 -0.001 0.000 0.291 176 I C 0.759 176.839 176.117 -0.061 0.000 0.998 176 I CA -0.399 60.818 61.300 -0.138 0.000 1.227 176 I CB 1.115 38.864 38.000 -0.420 0.000 1.368 176 I HN 0.571 nan 8.210 nan 0.000 0.466 177 L N 4.706 125.931 121.223 0.003 0.000 2.354 177 L HA 0.189 4.529 4.340 -0.001 0.000 0.212 177 L C 0.585 177.448 176.870 -0.012 0.000 1.091 177 L CA 0.296 55.134 54.840 -0.003 0.000 0.828 177 L CB -0.260 41.803 42.059 0.007 0.000 0.973 177 L HN 0.782 nan 8.230 nan 0.000 0.461 178 S N -1.277 114.417 115.700 -0.010 0.000 2.643 178 S HA 0.755 5.224 4.470 -0.001 0.000 0.266 178 S C -1.253 173.336 174.600 -0.018 0.000 1.130 178 S CA -0.306 57.884 58.200 -0.017 0.000 0.817 178 S CB 2.124 65.321 63.200 -0.006 0.000 1.107 178 S HN 0.084 nan 8.310 nan 0.000 0.471 179 A N 1.042 123.847 122.820 -0.025 0.000 2.495 179 A HA 0.705 5.024 4.320 -0.001 0.000 0.297 179 A C -0.396 177.170 177.584 -0.031 0.000 1.036 179 A CA -0.056 51.958 52.037 -0.038 0.000 0.982 179 A CB 0.384 19.346 19.000 -0.064 0.000 1.476 179 A HN 1.925 nan 8.150 nan 0.000 0.393 180 T N -0.224 114.311 114.554 -0.032 0.000 2.916 180 T HA 0.833 5.183 4.350 -0.001 0.000 0.292 180 T C -0.689 173.994 174.700 -0.028 0.000 1.055 180 T CA -0.669 61.420 62.100 -0.017 0.000 1.009 180 T CB 1.779 70.643 68.868 -0.006 0.000 1.118 180 T HN 1.115 nan 8.240 nan 0.000 0.497 181 Q N 0.304 120.107 119.800 0.005 0.000 2.285 181 Q HA 0.664 5.004 4.340 -0.001 0.000 0.269 181 Q C -1.624 174.402 176.000 0.042 0.000 1.030 181 Q CA -0.931 54.888 55.803 0.025 0.000 0.788 181 Q CB 2.152 30.952 28.738 0.104 0.000 1.266 181 Q HN 0.622 nan 8.270 nan 0.000 0.438 182 T N 1.725 116.305 114.554 0.042 0.000 2.971 182 T HA 0.364 4.714 4.350 -0.001 0.000 0.304 182 T C -0.953 173.774 174.700 0.045 0.000 1.038 182 T CA -0.732 61.389 62.100 0.036 0.000 1.007 182 T CB 1.713 70.594 68.868 0.021 0.000 1.055 182 T HN 0.600 nan 8.240 nan 0.000 0.451 183 R N 2.639 123.164 120.500 0.041 0.000 2.491 183 R HA 0.345 4.685 4.340 -0.001 0.000 0.283 183 R C -0.495 175.818 176.300 0.021 0.000 1.072 183 R CA 0.126 56.249 56.100 0.039 0.000 1.048 183 R CB 0.470 30.790 30.300 0.032 0.000 0.983 183 R HN 0.663 nan 8.270 nan 0.000 0.450 184 Q N 1.880 121.690 119.800 0.016 0.000 2.544 184 Q HA 0.499 4.839 4.340 -0.001 0.000 0.291 184 Q C -1.439 174.541 176.000 -0.033 0.000 1.068 184 Q CA -1.196 54.601 55.803 -0.010 0.000 0.785 184 Q CB 2.729 31.456 28.738 -0.017 0.000 1.481 184 Q HN 0.331 nan 8.270 nan 0.000 0.430 185 V N 1.649 121.527 119.914 -0.061 0.000 2.444 185 V HA 0.375 4.495 4.120 -0.001 0.000 0.294 185 V C -0.720 175.277 176.094 -0.162 0.000 1.022 185 V CA -0.693 61.538 62.300 -0.114 0.000 0.850 185 V CB 1.580 33.346 31.823 -0.096 0.000 0.992 185 V HN 0.584 nan 8.190 nan 0.000 0.426 186 Q N 3.019 122.661 119.800 -0.263 0.000 2.377 186 Q HA 0.572 4.912 4.340 -0.001 0.000 0.271 186 Q C -1.061 174.602 176.000 -0.562 0.000 1.077 186 Q CA -0.565 55.011 55.803 -0.379 0.000 0.820 186 Q CB 2.551 31.004 28.738 -0.475 0.000 1.347 186 Q HN 0.743 nan 8.270 nan 0.000 0.444 187 H N 1.476 120.296 119.070 -0.418 0.000 2.495 187 H HA 0.383 4.939 4.556 -0.001 0.000 0.348 187 H C -0.720 174.242 175.328 -0.611 0.000 1.113 187 H CA -0.237 55.615 56.048 -0.328 0.000 1.195 187 H CB 1.260 30.933 29.762 -0.148 0.000 1.521 187 H HN 0.519 nan 8.280 nan 0.000 0.509 188 Y N 0.052 120.309 120.300 -0.071 0.000 2.545 188 Y HA 0.004 4.553 4.550 -0.000 0.000 0.324 188 Y C 1.905 177.768 175.900 -0.061 0.000 1.220 188 Y CA -0.414 57.595 58.100 -0.152 0.000 1.290 188 Y CB 1.170 39.418 38.460 -0.354 0.000 1.355 188 Y HN 0.631 nan 8.280 nan 0.000 0.516 189 S N -0.878 114.891 115.700 0.115 0.000 2.383 189 S HA -0.209 4.261 4.470 -0.001 0.000 0.227 189 S C 1.938 176.572 174.600 0.056 0.000 1.026 189 S CA 1.143 59.379 58.200 0.061 0.000 0.981 189 S CB -1.290 61.938 63.200 0.048 0.000 0.818 189 S HN 0.905 nan 8.310 nan 0.000 0.472 190 C N 0.871 120.198 119.300 0.045 0.000 2.410 190 C HA 0.285 4.745 4.460 -0.001 0.000 0.281 190 C C 1.075 176.103 174.990 0.064 0.000 1.318 190 C CA -1.011 58.023 59.018 0.027 0.000 1.776 190 C CB -2.157 25.564 27.740 -0.031 0.000 1.942 190 C HN 0.629 nan 8.230 nan 0.000 0.508 191 C N 0.658 120.022 119.300 0.107 0.000 2.686 191 C HA 0.490 4.950 4.460 -0.001 0.000 0.318 191 C C -1.001 174.105 174.990 0.193 0.000 1.160 191 C CA -0.584 58.533 59.018 0.166 0.000 1.396 191 C CB 1.618 29.518 27.740 0.266 0.000 1.924 191 C HN 0.294 nan 8.230 nan 0.000 0.471 192 P HA -0.051 nan 4.420 nan 0.000 0.217 192 P C 0.027 177.499 177.300 0.287 0.000 1.151 192 P CA 1.319 64.533 63.100 0.191 0.000 0.828 192 P CB 0.235 32.022 31.700 0.144 0.000 0.788 193 E N 1.641 122.019 120.200 0.295 0.000 2.383 193 E HA 0.209 4.558 4.350 -0.001 0.000 0.264 193 E C -2.133 174.544 176.600 0.129 0.000 1.050 193 E CA -2.145 54.418 56.400 0.272 0.000 0.896 193 E CB -0.788 29.087 29.700 0.291 0.000 0.982 193 E HN 0.289 nan 8.360 nan 0.000 0.424 194 P HA 0.115 nan 4.420 nan 0.000 0.278 194 P C -1.185 175.934 177.300 -0.302 0.000 1.238 194 P CA -0.207 62.615 63.100 -0.464 0.000 0.794 194 P CB 0.426 31.776 31.700 -0.584 0.000 0.955 195 Y N 0.989 121.113 120.300 -0.294 0.000 2.446 195 Y HA 0.468 5.018 4.550 -0.001 0.000 0.338 195 Y C 0.692 176.519 175.900 -0.122 0.000 1.055 195 Y CA -0.546 57.487 58.100 -0.111 0.000 1.101 195 Y CB 1.376 39.896 38.460 0.100 0.000 1.221 195 Y HN 0.182 nan 8.280 nan 0.000 0.460 196 I N 2.541 123.139 120.570 0.047 0.000 2.607 196 I HA 0.400 4.570 4.170 -0.001 0.000 0.305 196 I C -0.931 175.244 176.117 0.097 0.000 0.995 196 I CA -0.311 61.001 61.300 0.021 0.000 1.148 196 I CB 1.763 39.748 38.000 -0.024 0.000 1.323 196 I HN 0.728 nan 8.210 nan 0.000 0.461 197 D N 3.042 123.490 120.400 0.079 0.000 2.583 197 D HA 0.579 5.219 4.640 -0.001 0.000 0.248 197 D C -1.617 174.757 176.300 0.123 0.000 1.209 197 D CA -0.596 53.481 54.000 0.129 0.000 0.848 197 D CB 1.689 42.553 40.800 0.107 0.000 1.431 197 D HN 0.146 nan 8.370 nan 0.000 0.436 198 V N 1.237 121.265 119.914 0.190 0.000 2.409 198 V HA 0.463 4.583 4.120 -0.001 0.000 0.291 198 V C -0.531 175.672 176.094 0.182 0.000 1.020 198 V CA -0.845 61.562 62.300 0.178 0.000 0.848 198 V CB 1.222 33.187 31.823 0.237 0.000 0.990 198 V HN 0.654 nan 8.190 nan 0.000 0.430 199 N N 3.801 122.558 118.700 0.094 0.000 2.419 199 N HA 0.360 5.099 4.740 -0.001 0.000 0.264 199 N C -0.878 174.628 175.510 -0.007 0.000 1.031 199 N CA -0.337 52.743 53.050 0.049 0.000 0.951 199 N CB 1.241 39.743 38.487 0.025 0.000 1.101 199 N HN 0.603 nan 8.380 nan 0.000 0.488 200 L N 5.293 126.476 121.223 -0.068 0.000 2.259 200 L HA 0.468 4.808 4.340 -0.001 0.000 0.288 200 L C -1.236 175.559 176.870 -0.126 0.000 1.051 200 L CA -0.475 54.245 54.840 -0.201 0.000 0.824 200 L CB 0.746 42.531 42.059 -0.456 0.000 1.206 200 L HN 0.276 nan 8.230 nan 0.000 0.429 201 V N 6.260 126.131 119.914 -0.071 0.000 2.347 201 V HA 0.478 4.598 4.120 -0.001 0.000 0.280 201 V C -0.198 175.894 176.094 -0.004 0.000 1.021 201 V CA -0.572 61.720 62.300 -0.013 0.000 0.847 201 V CB 1.574 33.400 31.823 0.005 0.000 0.990 201 V HN 0.494 nan 8.190 nan 0.000 0.444 202 V N 5.239 125.183 119.914 0.051 0.000 2.495 202 V HA 0.523 4.643 4.120 -0.001 0.000 0.298 202 V C -0.089 176.138 176.094 0.221 0.000 1.031 202 V CA -0.854 61.499 62.300 0.088 0.000 0.871 202 V CB 1.973 33.822 31.823 0.042 0.000 0.988 202 V HN 0.826 nan 8.190 nan 0.000 0.432 203 K N 5.106 125.612 120.400 0.178 0.000 2.292 203 K HA 0.745 5.064 4.320 -0.001 0.000 0.257 203 K C -1.519 175.215 176.600 0.223 0.000 0.940 203 K CA -0.436 55.944 56.287 0.156 0.000 0.811 203 K CB 1.649 34.176 32.500 0.044 0.000 1.120 203 K HN 0.634 nan 8.250 nan 0.000 0.428 204 F N 1.201 121.133 119.950 -0.030 0.000 2.668 204 F HA 0.620 5.146 4.527 -0.001 0.000 0.309 204 F C -1.301 174.508 175.800 0.015 0.000 1.117 204 F CA -1.125 56.864 58.000 -0.019 0.000 0.951 204 F CB 1.117 40.097 39.000 -0.033 0.000 1.323 204 F HN 0.589 nan 8.300 nan 0.000 0.451 205 R N 0.168 120.773 120.500 0.175 0.000 2.766 205 R HA 0.503 4.842 4.340 -0.001 0.000 0.270 205 R C -1.626 174.880 176.300 0.344 0.000 1.035 205 R CA -1.106 55.068 56.100 0.122 0.000 0.911 205 R CB 1.515 31.830 30.300 0.025 0.000 1.243 205 R HN 0.764 nan 8.270 nan 0.000 0.460 206 E N 1.343 121.712 120.200 0.280 0.000 2.413 206 E HA 0.045 4.395 4.350 -0.001 0.000 0.263 206 E C -0.366 176.292 176.600 0.096 0.000 1.015 206 E CA -0.081 56.436 56.400 0.195 0.000 0.916 206 E CB 0.752 30.517 29.700 0.107 0.000 0.947 206 E HN 0.208 nan 8.360 nan 0.000 0.440 207 R N 1.838 122.357 120.500 0.031 0.000 2.643 207 R HA 0.143 4.483 4.340 -0.001 0.000 0.270 207 R C 0.005 176.305 176.300 -0.000 0.000 1.061 207 R CA 0.686 56.793 56.100 0.012 0.000 1.107 207 R CB 0.501 30.787 30.300 -0.024 0.000 0.999 207 R HN 0.472 nan 8.270 nan 0.000 0.460 208 R N 0.000 120.501 120.500 0.002 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 208 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 208 R CB 0.000 30.301 30.300 0.002 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535