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 2uyl_1_W DATA FIRST_RESID 1 DATA SEQUENCE QVQLEQPGAE LVKPGASVKL ScKASGYTFT SNWINWVKQR PGQGLEWIGH DATA SEQUENCE ISPGSSSTNY NEKFKSKATL TVDTSSSTAY MQLSSLTSDD SAVYYcGREE DATA SEQUENCE TVRASFGNWG QGTLVTVSAA KTTPPSVYPL APXXXXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSQTVT DATA SEQUENCE cNVAHPASST KVDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.045 176.000 0.075 0.000 1.003 1 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 1 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 2 V N 2.558 122.523 119.914 0.085 0.000 2.509 2 V HA 0.134 4.255 4.120 0.001 0.000 0.297 2 V C 0.188 176.347 176.094 0.107 0.000 1.014 2 V CA 0.652 63.026 62.300 0.124 0.000 1.127 2 V CB 0.564 32.414 31.823 0.045 0.000 0.925 2 V HN 0.758 nan 8.190 nan 0.000 0.480 3 Q N 4.357 124.239 119.800 0.136 0.000 2.323 3 Q HA 0.641 4.982 4.340 0.001 0.000 0.271 3 Q C -1.388 174.676 176.000 0.107 0.000 1.048 3 Q CA -0.370 55.490 55.803 0.095 0.000 0.792 3 Q CB 1.972 30.748 28.738 0.064 0.000 1.280 3 Q HN 0.740 nan 8.270 nan 0.000 0.441 4 L N 2.933 124.207 121.223 0.086 0.000 2.316 4 L HA 0.512 4.853 4.340 0.001 0.000 0.280 4 L C -0.631 176.263 176.870 0.040 0.000 1.006 4 L CA -0.779 54.097 54.840 0.061 0.000 0.836 4 L CB 1.648 43.735 42.059 0.046 0.000 1.221 4 L HN 0.560 nan 8.230 nan 0.000 0.418 5 E N 3.817 124.024 120.200 0.012 0.000 2.134 5 E HA 0.362 4.713 4.350 0.001 0.000 0.278 5 E C -1.181 175.424 176.600 0.008 0.000 0.959 5 E CA -0.243 56.163 56.400 0.011 0.000 0.783 5 E CB 1.043 30.741 29.700 -0.004 0.000 1.095 5 E HN 0.431 nan 8.360 nan 0.000 0.399 6 Q N 4.542 124.360 119.800 0.030 0.000 2.377 6 Q HA 0.475 4.816 4.340 0.001 0.000 0.271 6 Q C -2.263 173.759 176.000 0.037 0.000 1.077 6 Q CA -2.447 53.384 55.803 0.046 0.000 0.820 6 Q CB 1.926 30.705 28.738 0.069 0.000 1.347 6 Q HN 0.486 nan 8.270 nan 0.000 0.444 7 P HA 0.026 nan 4.420 nan 0.000 0.271 7 P C 0.533 177.837 177.300 0.007 0.000 1.218 7 P CA -0.012 63.098 63.100 0.017 0.000 0.780 7 P CB 0.626 32.337 31.700 0.019 0.000 0.901 8 G N 1.302 110.092 108.800 -0.018 0.000 2.448 8 G HA2 0.129 4.089 3.960 0.001 0.000 0.219 8 G HA3 0.129 4.089 3.960 0.001 0.000 0.219 8 G C 0.315 175.187 174.900 -0.046 0.000 1.127 8 G CA 0.917 45.997 45.100 -0.034 0.000 0.766 8 G HN 0.816 nan 8.290 nan 0.000 0.552 9 A N -0.769 122.021 122.820 -0.051 0.000 2.547 9 A HA 0.699 5.020 4.320 0.001 0.000 0.297 9 A C -1.463 176.095 177.584 -0.044 0.000 1.056 9 A CA -0.652 51.344 52.037 -0.068 0.000 0.688 9 A CB 1.699 20.618 19.000 -0.136 0.000 1.282 9 A HN 0.009 nan 8.150 nan 0.000 0.400 10 E N 0.868 121.050 120.200 -0.030 0.000 2.290 10 E HA 0.415 4.766 4.350 0.001 0.000 0.274 10 E C -1.845 174.743 176.600 -0.020 0.000 0.889 10 E CA -0.616 55.774 56.400 -0.017 0.000 0.760 10 E CB 2.357 32.059 29.700 0.005 0.000 1.206 10 E HN 0.568 nan 8.360 nan 0.000 0.419 11 L N 3.273 124.486 121.223 -0.016 0.000 2.282 11 L HA 0.549 4.890 4.340 0.001 0.000 0.288 11 L C -0.959 175.929 176.870 0.030 0.000 1.033 11 L CA -0.781 54.058 54.840 -0.001 0.000 0.807 11 L CB 1.460 43.528 42.059 0.015 0.000 1.209 11 L HN 0.336 nan 8.230 nan 0.000 0.423 12 V N 4.856 124.797 119.914 0.045 0.000 2.709 12 V HA 0.551 4.672 4.120 0.001 0.000 0.308 12 V C -0.542 175.590 176.094 0.063 0.000 1.062 12 V CA -0.836 61.491 62.300 0.045 0.000 0.901 12 V CB 1.906 33.744 31.823 0.026 0.000 1.003 12 V HN 0.808 nan 8.190 nan 0.000 0.425 13 K N 5.605 126.038 120.400 0.054 0.000 2.382 13 K HA 0.318 4.639 4.320 0.001 0.000 0.275 13 K C -2.486 174.142 176.600 0.047 0.000 1.009 13 K CA -1.304 55.017 56.287 0.055 0.000 0.970 13 K CB 0.303 32.828 32.500 0.042 0.000 0.934 13 K HN 0.549 nan 8.250 nan 0.000 0.479 14 P HA -0.128 nan 4.420 nan 0.000 0.263 14 P C 0.769 178.085 177.300 0.028 0.000 1.175 14 P CA 0.961 64.085 63.100 0.041 0.000 0.761 14 P CB 0.387 32.111 31.700 0.039 0.000 0.794 15 G N 1.072 109.885 108.800 0.022 0.000 2.253 15 G HA2 -0.202 3.759 3.960 0.001 0.000 0.251 15 G HA3 -0.202 3.759 3.960 0.001 0.000 0.251 15 G C 0.499 175.403 174.900 0.007 0.000 0.998 15 G CA 0.208 45.315 45.100 0.012 0.000 0.621 15 G HN 0.871 nan 8.290 nan 0.000 0.524 16 A N -0.213 122.612 122.820 0.009 0.000 2.240 16 A HA 0.867 5.188 4.320 0.001 0.000 0.292 16 A C 0.621 178.200 177.584 -0.008 0.000 1.121 16 A CA 0.846 52.884 52.037 0.001 0.000 0.851 16 A CB 0.809 19.813 19.000 0.006 0.000 1.167 16 A HN 1.018 nan 8.150 nan 0.000 0.503 17 S N -1.491 114.198 115.700 -0.019 0.000 2.578 17 S HA 0.662 5.133 4.470 0.001 0.000 0.301 17 S C -0.464 174.112 174.600 -0.040 0.000 1.091 17 S CA -0.326 57.852 58.200 -0.035 0.000 1.032 17 S CB 1.519 64.693 63.200 -0.044 0.000 1.064 17 S HN 1.250 nan 8.310 nan 0.000 0.508 18 V N 0.120 119.998 119.914 -0.061 0.000 2.962 18 V HA 0.721 4.841 4.120 0.001 0.000 0.313 18 V C -0.885 175.159 176.094 -0.083 0.000 1.099 18 V CA -1.119 61.144 62.300 -0.061 0.000 0.971 18 V CB 1.750 33.538 31.823 -0.058 0.000 1.028 18 V HN 0.785 nan 8.190 nan 0.000 0.430 19 K N 2.686 123.053 120.400 -0.055 0.000 2.449 19 K HA 0.660 4.981 4.320 0.001 0.000 0.257 19 K C -1.206 175.422 176.600 0.047 0.000 0.989 19 K CA -0.533 55.731 56.287 -0.039 0.000 0.916 19 K CB 1.008 33.468 32.500 -0.068 0.000 1.136 19 K HN 0.802 nan 8.250 nan 0.000 0.439 20 L N 3.430 124.663 121.223 0.018 0.000 2.305 20 L HA 0.325 4.666 4.340 0.001 0.000 0.281 20 L C 0.243 177.268 176.870 0.259 0.000 1.085 20 L CA -0.499 54.404 54.840 0.106 0.000 0.813 20 L CB 1.418 43.509 42.059 0.055 0.000 1.157 20 L HN 0.675 nan 8.230 nan 0.000 0.436 21 S N 1.333 117.179 115.700 0.243 0.000 2.593 21 S HA 0.574 5.045 4.470 0.001 0.000 0.297 21 S C -0.568 174.110 174.600 0.130 0.000 1.112 21 S CA -0.843 57.431 58.200 0.124 0.000 1.043 21 S CB 1.918 65.145 63.200 0.046 0.000 1.054 21 S HN 0.714 nan 8.310 nan 0.000 0.516 22 c N 3.225 121.828 118.600 0.004 0.000 2.949 22 c HA 0.530 5.101 4.570 0.001 0.000 0.306 22 c C -0.462 173.556 174.090 -0.120 0.000 1.045 22 c CA -0.607 55.698 56.329 -0.039 0.000 1.414 22 c CB -0.608 41.820 42.510 -0.137 0.000 1.854 22 c HN 1.044 nan 8.230 nan 0.000 0.487 23 K N 3.948 124.273 120.400 -0.123 0.000 2.276 23 K HA 0.673 4.994 4.320 0.001 0.000 0.285 23 K C 0.046 176.573 176.600 -0.122 0.000 1.062 23 K CA 0.027 56.206 56.287 -0.180 0.000 0.918 23 K CB 1.137 33.547 32.500 -0.150 0.000 1.055 23 K HN 0.822 nan 8.250 nan 0.000 0.477 24 A N 2.851 125.564 122.820 -0.179 0.000 2.312 24 A HA 0.569 4.890 4.320 0.001 0.000 0.326 24 A C -0.780 176.724 177.584 -0.135 0.000 1.172 24 A CA -0.508 51.500 52.037 -0.049 0.000 0.821 24 A CB 0.868 19.928 19.000 0.101 0.000 1.166 24 A HN 0.800 nan 8.150 nan 0.000 0.493 25 S N 0.067 115.747 115.700 -0.032 0.000 2.570 25 S HA 0.753 5.224 4.470 0.001 0.000 0.270 25 S C 0.295 174.938 174.600 0.072 0.000 1.149 25 S CA 0.054 58.218 58.200 -0.059 0.000 0.837 25 S CB 1.198 64.374 63.200 -0.041 0.000 1.124 25 S HN 2.581 nan 8.310 nan 0.000 0.465 26 G N -0.013 108.817 108.800 0.050 0.000 2.159 26 G HA2 -0.055 3.906 3.960 0.001 0.000 0.227 26 G HA3 -0.055 3.906 3.960 0.001 0.000 0.227 26 G C -0.310 174.739 174.900 0.248 0.000 0.986 26 G CA 0.672 45.854 45.100 0.137 0.000 0.651 26 G HN 2.140 nan 8.290 nan 0.000 0.523 27 Y N -2.345 117.969 120.300 0.024 0.000 2.741 27 Y HA 0.645 5.195 4.550 0.001 0.000 0.339 27 Y C -0.076 175.849 175.900 0.041 0.000 1.226 27 Y CA -0.863 57.251 58.100 0.024 0.000 1.072 27 Y CB 0.195 38.666 38.460 0.018 0.000 1.331 27 Y HN 0.232 nan 8.280 nan 0.000 0.453 28 T N 2.919 117.471 114.554 -0.004 0.000 2.752 28 T HA 0.075 4.426 4.350 0.001 0.000 0.295 28 T C 0.467 175.074 174.700 -0.155 0.000 0.923 28 T CA -0.207 61.842 62.100 -0.086 0.000 1.112 28 T CB 0.364 69.237 68.868 0.009 0.000 0.884 28 T HN 0.631 nan 8.240 nan 0.000 0.525 29 F N 3.815 123.512 119.950 -0.422 0.000 2.120 29 F HA -0.196 4.332 4.527 0.001 0.000 0.300 29 F C 2.513 178.244 175.800 -0.115 0.000 1.095 29 F CA 2.090 59.863 58.000 -0.378 0.000 1.249 29 F CB -0.871 37.961 39.000 -0.281 0.000 0.995 29 F HN 0.661 nan 8.300 nan 0.000 0.480 30 T N -3.401 111.060 114.554 -0.155 0.000 3.113 30 T HA -0.040 4.311 4.350 0.001 0.000 0.263 30 T C 1.905 176.483 174.700 -0.204 0.000 1.143 30 T CA 1.032 62.984 62.100 -0.247 0.000 1.090 30 T CB -0.510 68.282 68.868 -0.126 0.000 0.922 30 T HN 0.197 nan 8.240 nan 0.000 0.521 31 S N 1.567 117.220 115.700 -0.079 0.000 2.558 31 S HA 0.177 4.648 4.470 0.001 0.000 0.217 31 S C 0.418 174.992 174.600 -0.044 0.000 0.975 31 S CA -0.290 57.894 58.200 -0.026 0.000 0.912 31 S CB -0.110 63.131 63.200 0.067 0.000 0.776 31 S HN 0.592 nan 8.310 nan 0.000 0.526 32 N N -0.171 118.480 118.700 -0.080 0.000 2.336 32 N HA 0.183 4.924 4.740 0.001 0.000 0.290 32 N C -1.479 173.923 175.510 -0.180 0.000 1.058 32 N CA -0.507 52.496 53.050 -0.077 0.000 0.865 32 N CB 1.063 39.506 38.487 -0.074 0.000 1.581 32 N HN 0.156 nan 8.380 nan 0.000 0.480 33 W N 1.621 122.811 121.300 -0.184 0.000 2.274 33 W HA 0.087 4.747 4.660 0.001 0.000 0.345 33 W C 0.527 176.932 176.519 -0.191 0.000 1.265 33 W CA 0.114 57.333 57.345 -0.210 0.000 1.293 33 W CB 0.324 29.677 29.460 -0.178 0.000 1.175 33 W HN 0.230 nan 8.180 nan 0.000 0.577 34 I N 4.019 124.646 120.570 0.095 0.000 2.378 34 I HA 0.196 4.366 4.170 0.001 0.000 0.291 34 I C -0.033 176.135 176.117 0.084 0.000 0.992 34 I CA -1.073 60.231 61.300 0.006 0.000 1.154 34 I CB 0.725 38.725 38.000 -0.001 0.000 1.315 34 I HN 0.433 nan 8.210 nan 0.000 0.448 35 N N 4.866 123.507 118.700 -0.097 0.000 2.466 35 N HA 0.449 5.190 4.740 0.001 0.000 0.294 35 N C -1.396 174.086 175.510 -0.048 0.000 1.129 35 N CA -0.350 52.700 53.050 0.000 0.000 0.931 35 N CB 2.170 40.484 38.487 -0.289 0.000 1.193 35 N HN 0.387 nan 8.380 nan 0.000 0.500 36 W N 0.404 121.721 121.300 0.029 0.000 2.844 36 W HA 0.576 5.237 4.660 0.001 0.000 0.340 36 W C -0.556 176.000 176.519 0.062 0.000 1.093 36 W CA -0.543 56.841 57.345 0.066 0.000 1.212 36 W CB 1.310 30.754 29.460 -0.027 0.000 1.422 36 W HN -0.033 nan 8.180 nan 0.000 0.515 37 V N 2.269 122.438 119.914 0.425 0.000 2.925 37 V HA 0.471 4.592 4.120 0.001 0.000 0.311 37 V C -0.737 175.514 176.094 0.261 0.000 1.104 37 V CA -1.546 60.947 62.300 0.322 0.000 0.954 37 V CB 2.142 34.193 31.823 0.380 0.000 1.022 37 V HN 0.426 nan 8.190 nan 0.000 0.427 38 K N 2.817 123.280 120.400 0.105 0.000 2.221 38 K HA 0.652 4.973 4.320 0.001 0.000 0.258 38 K C -0.916 175.678 176.600 -0.010 0.000 0.944 38 K CA -0.558 55.682 56.287 -0.079 0.000 0.823 38 K CB 1.589 34.069 32.500 -0.034 0.000 1.113 38 K HN 0.742 nan 8.250 nan 0.000 0.431 39 Q N 4.563 124.292 119.800 -0.119 0.000 2.414 39 Q HA 0.229 4.570 4.340 0.001 0.000 0.256 39 Q C -1.101 174.852 176.000 -0.078 0.000 0.974 39 Q CA -0.679 55.110 55.803 -0.024 0.000 0.723 39 Q CB 1.076 29.862 28.738 0.081 0.000 1.281 39 Q HN 0.550 nan 8.270 nan 0.000 0.470 40 R N 3.358 123.838 120.500 -0.033 0.000 2.643 40 R HA 0.213 4.554 4.340 0.001 0.000 0.270 40 R C -2.131 174.164 176.300 -0.008 0.000 1.061 40 R CA -1.150 54.937 56.100 -0.023 0.000 1.107 40 R CB 0.290 30.600 30.300 0.016 0.000 0.999 40 R HN 0.485 nan 8.270 nan 0.000 0.460 41 P HA 0.015 nan 4.420 nan 0.000 0.275 41 P C 0.105 177.412 177.300 0.012 0.000 1.227 41 P CA 0.121 63.220 63.100 -0.003 0.000 0.781 41 P CB 0.890 32.589 31.700 -0.002 0.000 0.906 42 G N 2.391 111.197 108.800 0.011 0.000 2.225 42 G HA2 -0.268 3.693 3.960 0.001 0.000 0.267 42 G HA3 -0.268 3.693 3.960 0.001 0.000 0.267 42 G C 0.474 175.382 174.900 0.014 0.000 1.024 42 G CA 0.150 45.258 45.100 0.013 0.000 0.784 42 G HN 0.658 nan 8.290 nan 0.000 0.507 43 Q N -1.222 118.587 119.800 0.015 0.000 2.028 43 Q HA 0.437 4.778 4.340 0.001 0.000 0.207 43 Q C 0.831 176.848 176.000 0.027 0.000 0.776 43 Q CA 0.265 56.081 55.803 0.022 0.000 1.015 43 Q CB 1.545 30.300 28.738 0.028 0.000 1.215 43 Q HN 1.811 nan 8.270 nan 0.000 0.445 44 G N 1.255 110.067 108.800 0.021 0.000 2.692 44 G HA2 -0.177 3.784 3.960 0.001 0.000 0.686 44 G HA3 -0.177 3.784 3.960 0.001 0.000 0.686 44 G C -1.040 173.894 174.900 0.056 0.000 1.243 44 G CA -0.917 44.200 45.100 0.029 0.000 0.782 44 G HN 0.099 nan 8.290 nan 0.000 0.625 45 L N 0.877 122.140 121.223 0.067 0.000 2.317 45 L HA 0.701 5.042 4.340 0.001 0.000 0.281 45 L C 0.552 177.521 176.870 0.164 0.000 1.024 45 L CA -0.736 54.169 54.840 0.108 0.000 0.810 45 L CB 1.805 43.911 42.059 0.079 0.000 1.240 45 L HN 0.660 nan 8.230 nan 0.000 0.427 46 E N 1.195 121.520 120.200 0.207 0.000 2.238 46 E HA 0.217 4.567 4.350 0.001 0.000 0.267 46 E C -1.711 175.076 176.600 0.310 0.000 0.887 46 E CA -0.768 55.804 56.400 0.287 0.000 0.769 46 E CB 2.483 32.399 29.700 0.360 0.000 1.187 46 E HN 0.414 nan 8.360 nan 0.000 0.416 47 W N 4.552 125.948 121.300 0.161 0.000 2.331 47 W HA 0.304 4.964 4.660 0.001 0.000 0.306 47 W C -0.039 176.516 176.519 0.060 0.000 1.162 47 W CA -0.231 57.202 57.345 0.145 0.000 1.232 47 W CB 0.385 29.938 29.460 0.155 0.000 1.235 47 W HN 0.625 nan 8.180 nan 0.000 0.479 48 I N 4.604 124.837 120.570 -0.562 0.000 2.494 48 I HA 0.297 4.468 4.170 0.001 0.000 0.250 48 I C 1.407 176.985 176.117 -0.898 0.000 1.112 48 I CA 1.035 61.889 61.300 -0.745 0.000 1.438 48 I CB -0.399 37.225 38.000 -0.627 0.000 1.111 48 I HN 0.572 nan 8.210 nan 0.000 0.431 49 G N -0.190 107.683 108.800 -1.544 0.000 2.337 49 G HA2 0.285 4.246 3.960 0.001 0.000 0.298 49 G HA3 0.285 4.246 3.960 0.001 0.000 0.298 49 G C -1.795 172.799 174.900 -0.510 0.000 1.335 49 G CA -0.626 43.649 45.100 -1.376 0.000 0.875 49 G HN 0.303 nan 8.290 nan 0.000 0.579 50 H N -0.879 118.055 119.070 -0.227 0.000 2.980 50 H HA 0.871 5.428 4.556 0.001 0.000 0.367 50 H C -1.630 173.859 175.328 0.267 0.000 1.206 50 H CA -1.384 54.749 56.048 0.140 0.000 1.126 50 H CB 1.594 31.503 29.762 0.244 0.000 1.838 50 H HN 1.080 nan 8.280 nan 0.000 0.552 51 I N 0.967 121.725 120.570 0.315 0.000 2.769 51 I HA 0.381 4.552 4.170 0.001 0.000 0.298 51 I C -0.935 174.949 176.117 -0.388 0.000 1.128 51 I CA -0.628 60.702 61.300 0.050 0.000 1.031 51 I CB 2.172 40.183 38.000 0.018 0.000 1.235 51 I HN 0.712 nan 8.210 nan 0.000 0.423 52 S N 7.227 122.333 115.700 -0.990 0.000 2.423 52 S HA 0.483 4.954 4.470 0.001 0.000 0.317 52 S C -2.051 172.128 174.600 -0.701 0.000 1.065 52 S CA -1.432 55.933 58.200 -1.393 0.000 1.111 52 S CB 1.137 63.312 63.200 -1.709 0.000 0.968 52 S HN 0.482 nan 8.310 nan 0.000 0.474 53 P HA -0.001 nan 4.420 nan 0.000 0.219 53 P C 1.588 178.684 177.300 -0.340 0.000 1.146 53 P CA 1.037 63.841 63.100 -0.494 0.000 0.808 53 P CB -0.084 30.992 31.700 -1.040 0.000 0.779 54 G N 0.005 108.573 108.800 -0.386 0.000 2.433 54 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 54 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 54 G C 1.583 176.365 174.900 -0.197 0.000 1.186 54 G CA 1.462 46.410 45.100 -0.253 0.000 0.779 54 G HN 0.438 nan 8.290 nan 0.000 0.543 55 S N -2.365 113.185 115.700 -0.250 0.000 2.512 55 S HA 0.324 4.795 4.470 0.001 0.000 0.216 55 S C 1.342 175.859 174.600 -0.138 0.000 1.006 55 S CA 1.082 59.181 58.200 -0.168 0.000 0.915 55 S CB 0.393 63.496 63.200 -0.160 0.000 0.824 55 S HN 0.524 nan 8.310 nan 0.000 0.497 56 S N 0.878 116.468 115.700 -0.183 0.000 2.981 56 S HA -0.198 4.273 4.470 0.001 0.000 0.274 56 S C 0.479 175.029 174.600 -0.083 0.000 1.297 56 S CA 0.789 58.922 58.200 -0.112 0.000 1.266 56 S CB -2.285 60.890 63.200 -0.042 0.000 1.542 56 S HN 1.336 nan 8.310 nan 0.000 0.674 57 S N 1.173 116.808 115.700 -0.108 0.000 2.585 57 S HA 0.625 5.096 4.470 0.001 0.000 0.273 57 S C 0.103 174.732 174.600 0.048 0.000 1.339 57 S CA 0.512 58.711 58.200 -0.003 0.000 1.028 57 S CB 1.562 64.789 63.200 0.046 0.000 0.906 57 S HN 0.897 nan 8.310 nan 0.000 0.528 58 T N -0.415 114.218 114.554 0.131 0.000 2.883 58 T HA 0.603 4.954 4.350 0.001 0.000 0.296 58 T C -1.162 173.635 174.700 0.162 0.000 1.117 58 T CA -0.997 61.165 62.100 0.103 0.000 1.006 58 T CB 1.697 70.516 68.868 -0.080 0.000 1.191 58 T HN 0.757 nan 8.240 nan 0.000 0.508 59 N N 0.233 119.001 118.700 0.113 0.000 2.425 59 N HA 0.321 5.062 4.740 0.001 0.000 0.289 59 N C -2.130 173.355 175.510 -0.041 0.000 1.074 59 N CA -0.415 52.741 53.050 0.176 0.000 0.905 59 N CB 2.010 40.696 38.487 0.332 0.000 1.586 59 N HN 0.715 nan 8.380 nan 0.000 0.490 60 Y N 1.065 121.434 120.300 0.115 0.000 2.377 60 Y HA 0.292 4.843 4.550 0.001 0.000 0.339 60 Y C 0.805 176.768 175.900 0.106 0.000 1.011 60 Y CA -0.855 57.244 58.100 -0.002 0.000 1.093 60 Y CB 1.092 39.576 38.460 0.040 0.000 1.201 60 Y HN 0.502 nan 8.280 nan 0.000 0.455 61 N N 2.357 121.179 118.700 0.204 0.000 2.411 61 N HA -0.100 4.640 4.740 0.001 0.000 0.265 61 N C 1.013 176.730 175.510 0.346 0.000 1.266 61 N CA 0.452 53.750 53.050 0.413 0.000 0.889 61 N CB 0.811 39.606 38.487 0.514 0.000 1.069 61 N HN 0.837 nan 8.380 nan 0.000 0.476 62 E N 3.676 124.030 120.200 0.256 0.000 2.136 62 E HA -0.290 4.061 4.350 0.001 0.000 0.202 62 E C 1.344 178.002 176.600 0.097 0.000 1.019 62 E CA 1.669 58.161 56.400 0.154 0.000 0.819 62 E CB 0.031 29.796 29.700 0.109 0.000 0.739 62 E HN 0.715 nan 8.360 nan 0.000 0.458 63 K N -1.062 119.389 120.400 0.085 0.000 2.160 63 K HA -0.180 4.140 4.320 0.001 0.000 0.206 63 K C 0.825 177.244 176.600 -0.300 0.000 1.047 63 K CA 1.490 57.698 56.287 -0.131 0.000 0.930 63 K CB -0.128 32.250 32.500 -0.204 0.000 0.720 63 K HN 0.209 nan 8.250 nan 0.000 0.450 64 F N 0.016 120.001 119.950 0.058 0.000 2.678 64 F HA 0.176 4.704 4.527 0.002 0.000 0.305 64 F C 1.706 177.479 175.800 -0.045 0.000 1.090 64 F CA -0.263 57.755 58.000 0.030 0.000 1.272 64 F CB 0.332 39.369 39.000 0.062 0.000 1.060 64 F HN -0.180 nan 8.300 nan 0.000 0.576 65 K N 0.965 121.399 120.400 0.057 0.000 2.173 65 K HA -0.179 4.141 4.320 0.001 0.000 0.207 65 K C 1.658 178.147 176.600 -0.185 0.000 1.046 65 K CA 1.906 58.112 56.287 -0.134 0.000 0.929 65 K CB -0.288 32.165 32.500 -0.079 0.000 0.720 65 K HN 0.378 nan 8.250 nan 0.000 0.453 66 S N -1.134 114.513 115.700 -0.089 0.000 2.568 66 S HA 0.157 4.628 4.470 0.001 0.000 0.232 66 S C 1.240 175.807 174.600 -0.055 0.000 0.975 66 S CA -0.269 57.880 58.200 -0.085 0.000 0.949 66 S CB 0.798 63.960 63.200 -0.062 0.000 0.829 66 S HN 0.120 nan 8.310 nan 0.000 0.479 67 K N 1.841 122.231 120.400 -0.017 0.000 2.403 67 K HA 0.550 4.871 4.320 0.001 0.000 0.199 67 K C 0.287 176.888 176.600 0.003 0.000 1.199 67 K CA 0.704 57.005 56.287 0.023 0.000 0.924 67 K CB 0.557 33.126 32.500 0.113 0.000 1.137 67 K HN 0.337 nan 8.250 nan 0.000 0.510 68 A N 0.292 123.117 122.820 0.008 0.000 2.342 68 A HA 0.691 5.012 4.320 0.001 0.000 0.323 68 A C -1.102 176.468 177.584 -0.023 0.000 1.125 68 A CA -0.554 51.470 52.037 -0.023 0.000 0.785 68 A CB 1.357 20.368 19.000 0.018 0.000 1.221 68 A HN 0.158 nan 8.150 nan 0.000 0.463 69 T N 2.969 117.509 114.554 -0.023 0.000 2.881 69 T HA 0.512 4.863 4.350 0.001 0.000 0.291 69 T C -0.545 174.170 174.700 0.024 0.000 0.990 69 T CA -0.263 61.879 62.100 0.069 0.000 0.976 69 T CB 0.727 69.590 68.868 -0.007 0.000 0.970 69 T HN 0.482 nan 8.240 nan 0.000 0.438 70 L N 3.912 125.198 121.223 0.105 0.000 2.289 70 L HA 0.730 5.070 4.340 0.001 0.000 0.285 70 L C 0.779 177.685 176.870 0.061 0.000 1.049 70 L CA -0.694 54.126 54.840 -0.034 0.000 0.804 70 L CB 1.142 43.137 42.059 -0.107 0.000 1.195 70 L HN 0.794 nan 8.230 nan 0.000 0.428 71 T N -0.144 114.475 114.554 0.109 0.000 2.838 71 T HA 0.789 5.140 4.350 0.001 0.000 0.292 71 T C -0.480 174.373 174.700 0.256 0.000 1.113 71 T CA -0.760 61.433 62.100 0.154 0.000 1.008 71 T CB 2.113 71.055 68.868 0.122 0.000 1.259 71 T HN 0.446 nan 8.240 nan 0.000 0.520 72 V N -1.687 118.374 119.914 0.244 0.000 3.040 72 V HA 0.878 4.998 4.120 0.001 0.000 0.312 72 V C -1.755 174.508 176.094 0.282 0.000 1.115 72 V CA -0.904 61.581 62.300 0.309 0.000 0.998 72 V CB 1.987 33.994 31.823 0.307 0.000 1.042 72 V HN 1.056 nan 8.190 nan 0.000 0.433 73 D N 1.546 122.092 120.400 0.242 0.000 2.469 73 D HA 0.409 5.050 4.640 0.001 0.000 0.251 73 D C 1.072 177.406 176.300 0.057 0.000 1.173 73 D CA 0.392 54.486 54.000 0.158 0.000 0.882 73 D CB 2.054 42.981 40.800 0.211 0.000 1.129 73 D HN 0.919 nan 8.370 nan 0.000 0.549 74 T N -0.059 114.561 114.554 0.109 0.000 2.951 74 T HA -0.137 4.214 4.350 0.001 0.000 0.268 74 T C 1.715 176.416 174.700 0.002 0.000 1.073 74 T CA 1.297 63.477 62.100 0.134 0.000 1.134 74 T CB -0.224 68.731 68.868 0.145 0.000 0.884 74 T HN 0.258 nan 8.240 nan 0.000 0.479 75 S N 2.275 117.968 115.700 -0.011 0.000 2.423 75 S HA -0.046 4.425 4.470 0.001 0.000 0.231 75 S C 2.077 176.629 174.600 -0.080 0.000 1.014 75 S CA 0.837 59.017 58.200 -0.034 0.000 0.965 75 S CB -0.589 62.602 63.200 -0.015 0.000 0.785 75 S HN 0.746 nan 8.310 nan 0.000 0.495 76 S N -0.078 115.552 115.700 -0.117 0.000 2.554 76 S HA 0.362 4.832 4.470 0.001 0.000 0.226 76 S C 0.424 174.824 174.600 -0.332 0.000 0.980 76 S CA 0.061 58.163 58.200 -0.163 0.000 0.939 76 S CB -0.332 62.812 63.200 -0.093 0.000 0.832 76 S HN 0.290 nan 8.310 nan 0.000 0.486 77 S N 1.090 116.481 115.700 -0.515 0.000 3.559 77 S HA -0.122 4.348 4.470 0.001 0.000 0.369 77 S C -0.122 173.690 174.600 -1.313 0.000 0.987 77 S CA 1.027 58.541 58.200 -1.143 0.000 1.187 77 S CB -2.048 60.748 63.200 -0.674 0.000 0.914 77 S HN 0.796 nan 8.310 nan 0.000 0.480 78 T N 1.412 115.380 114.554 -0.977 0.000 2.848 78 T HA 0.700 5.051 4.350 0.001 0.000 0.285 78 T C -0.015 174.439 174.700 -0.410 0.000 0.995 78 T CA 0.063 61.781 62.100 -0.637 0.000 0.970 78 T CB 1.853 70.411 68.868 -0.516 0.000 0.976 78 T HN 0.528 nan 8.240 nan 0.000 0.441 79 A N 2.926 125.641 122.820 -0.175 0.000 2.312 79 A HA 0.832 5.153 4.320 0.001 0.000 0.326 79 A C -1.528 176.102 177.584 0.078 0.000 1.172 79 A CA -0.557 51.580 52.037 0.168 0.000 0.821 79 A CB 0.584 19.842 19.000 0.429 0.000 1.166 79 A HN 0.788 nan 8.150 nan 0.000 0.493 80 Y N 0.287 120.773 120.300 0.310 0.000 2.462 80 Y HA 0.619 5.170 4.550 0.001 0.000 0.346 80 Y C 0.004 175.755 175.900 -0.248 0.000 0.976 80 Y CA -0.572 57.586 58.100 0.096 0.000 1.044 80 Y CB 2.405 40.877 38.460 0.020 0.000 1.230 80 Y HN 0.697 nan 8.280 nan 0.000 0.455 81 M N 3.437 122.764 119.600 -0.454 0.000 2.142 81 M HA 0.389 4.870 4.480 0.001 0.000 0.299 81 M C -1.419 174.658 176.300 -0.371 0.000 0.960 81 M CA -0.820 54.044 55.300 -0.726 0.000 0.920 81 M CB 1.273 32.938 32.600 -1.558 0.000 1.541 81 M HN 0.761 nan 8.290 nan 0.000 0.429 82 Q N 4.717 124.374 119.800 -0.239 0.000 2.294 82 Q HA 0.539 4.880 4.340 0.001 0.000 0.257 82 Q C -1.978 173.915 176.000 -0.178 0.000 0.955 82 Q CA -0.034 55.667 55.803 -0.170 0.000 0.936 82 Q CB 0.850 29.518 28.738 -0.117 0.000 1.188 82 Q HN 0.809 nan 8.270 nan 0.000 0.420 83 L N 3.362 124.479 121.223 -0.176 0.000 2.313 83 L HA 0.560 4.901 4.340 0.001 0.000 0.283 83 L C -0.163 176.655 176.870 -0.086 0.000 1.013 83 L CA -0.789 53.964 54.840 -0.145 0.000 0.816 83 L CB 1.778 43.707 42.059 -0.216 0.000 1.236 83 L HN 0.774 nan 8.230 nan 0.000 0.419 84 S N 0.328 115.995 115.700 -0.056 0.000 2.690 84 S HA 0.414 4.885 4.470 0.001 0.000 0.291 84 S C 0.164 174.752 174.600 -0.021 0.000 1.138 84 S CA -0.550 57.625 58.200 -0.041 0.000 1.013 84 S CB 1.605 64.780 63.200 -0.042 0.000 1.053 84 S HN 0.695 nan 8.310 nan 0.000 0.539 85 S N 1.291 116.981 115.700 -0.016 0.000 4.076 85 S HA -0.139 4.332 4.470 0.001 0.000 0.169 85 S C 0.303 174.908 174.600 0.008 0.000 0.372 85 S CA 0.023 58.220 58.200 -0.005 0.000 1.357 85 S CB -1.799 61.398 63.200 -0.005 0.000 1.728 85 S HN 0.638 nan 8.310 nan 0.000 0.295 86 L N 2.372 123.603 121.223 0.013 0.000 2.452 86 L HA 0.459 4.800 4.340 0.001 0.000 0.267 86 L C 1.036 177.930 176.870 0.040 0.000 1.188 86 L CA -0.074 54.785 54.840 0.032 0.000 0.821 86 L CB 0.752 42.832 42.059 0.035 0.000 1.102 86 L HN 0.633 nan 8.230 nan 0.000 0.470 87 T N -0.996 113.591 114.554 0.055 0.000 2.883 87 T HA 0.150 4.500 4.350 0.001 0.000 0.296 87 T C 0.787 175.529 174.700 0.071 0.000 1.117 87 T CA -0.127 62.005 62.100 0.054 0.000 1.006 87 T CB 1.923 70.818 68.868 0.045 0.000 1.191 87 T HN 0.781 nan 8.240 nan 0.000 0.508 88 S N 0.777 116.518 115.700 0.067 0.000 2.419 88 S HA -0.124 4.346 4.470 0.001 0.000 0.233 88 S C 1.224 175.873 174.600 0.081 0.000 1.016 88 S CA 1.342 59.589 58.200 0.078 0.000 0.974 88 S CB -0.343 62.899 63.200 0.071 0.000 0.786 88 S HN 0.696 nan 8.310 nan 0.000 0.492 89 D N 2.064 122.508 120.400 0.073 0.000 2.311 89 D HA -0.084 4.556 4.640 0.001 0.000 0.212 89 D C 0.921 177.292 176.300 0.119 0.000 0.972 89 D CA 1.031 55.079 54.000 0.079 0.000 0.887 89 D CB -0.326 40.510 40.800 0.060 0.000 0.915 89 D HN 0.536 nan 8.370 nan 0.000 0.497 90 D N -0.042 120.442 120.400 0.140 0.000 2.350 90 D HA 0.011 4.652 4.640 0.001 0.000 0.213 90 D C 0.200 176.649 176.300 0.249 0.000 1.031 90 D CA 0.170 54.304 54.000 0.224 0.000 0.861 90 D CB 0.192 41.104 40.800 0.187 0.000 0.926 90 D HN -0.093 nan 8.370 nan 0.000 0.520 91 S N 0.657 116.451 115.700 0.157 0.000 2.515 91 S HA 0.430 4.901 4.470 0.001 0.000 0.285 91 S C 0.215 174.855 174.600 0.068 0.000 1.265 91 S CA -0.179 58.096 58.200 0.125 0.000 1.079 91 S CB 0.718 63.974 63.200 0.094 0.000 0.877 91 S HN 0.351 nan 8.310 nan 0.000 0.493 92 A N 3.336 126.167 122.820 0.019 0.000 2.549 92 A HA 0.531 4.852 4.320 0.001 0.000 0.291 92 A C -1.196 176.218 177.584 -0.284 0.000 1.034 92 A CA -0.744 51.176 52.037 -0.195 0.000 0.655 92 A CB 0.536 19.278 19.000 -0.430 0.000 1.299 92 A HN 0.510 nan 8.150 nan 0.000 0.427 93 V N 1.053 120.760 119.914 -0.345 0.000 2.546 93 V HA 0.456 4.577 4.120 0.001 0.000 0.284 93 V C -1.019 174.736 176.094 -0.565 0.000 1.050 93 V CA 0.152 62.229 62.300 -0.371 0.000 0.981 93 V CB 0.651 32.240 31.823 -0.389 0.000 0.990 93 V HN 0.664 nan 8.190 nan 0.000 0.474 94 Y N 3.981 124.176 120.300 -0.174 0.000 2.328 94 Y HA 0.585 5.136 4.550 0.001 0.000 0.336 94 Y C -0.401 175.464 175.900 -0.058 0.000 0.960 94 Y CA -0.606 57.489 58.100 -0.008 0.000 1.134 94 Y CB 1.346 39.886 38.460 0.133 0.000 1.166 94 Y HN 0.525 nan 8.280 nan 0.000 0.464 95 Y N 1.988 122.489 120.300 0.334 0.000 2.387 95 Y HA 0.541 5.091 4.550 0.001 0.000 0.336 95 Y C 0.386 176.315 175.900 0.048 0.000 1.067 95 Y CA -1.178 57.064 58.100 0.236 0.000 1.114 95 Y CB 1.233 39.931 38.460 0.398 0.000 1.208 95 Y HN 0.704 nan 8.280 nan 0.000 0.458 96 c N 0.291 118.801 118.600 -0.150 0.000 2.365 96 c HA 1.039 5.610 4.570 0.001 0.000 0.349 96 c C 0.434 174.352 174.090 -0.287 0.000 1.191 96 c CA -0.563 55.347 56.329 -0.697 0.000 2.114 96 c CB 0.623 42.321 42.510 -1.354 0.000 2.367 96 c HN 1.045 nan 8.230 nan 0.000 0.530 97 G N 1.119 109.719 108.800 -0.333 0.000 2.660 97 G HA2 0.678 4.639 3.960 0.001 0.000 0.294 97 G HA3 0.678 4.639 3.960 0.001 0.000 0.294 97 G C -1.800 172.903 174.900 -0.330 0.000 1.369 97 G CA -0.891 44.019 45.100 -0.317 0.000 0.912 97 G HN 1.043 nan 8.290 nan 0.000 0.479 98 R N 0.568 120.892 120.500 -0.292 0.000 2.338 98 R HA 0.351 4.691 4.340 0.001 0.000 0.317 98 R C -0.408 175.723 176.300 -0.281 0.000 0.968 98 R CA -0.505 55.445 56.100 -0.250 0.000 0.849 98 R CB 1.328 31.470 30.300 -0.264 0.000 1.128 98 R HN 0.634 nan 8.270 nan 0.000 0.448 99 E N 3.205 123.270 120.200 -0.224 0.000 2.316 99 E HA 0.015 4.365 4.350 0.001 0.000 0.275 99 E C -0.817 175.702 176.600 -0.136 0.000 1.029 99 E CA -0.228 56.059 56.400 -0.189 0.000 0.871 99 E CB 0.831 30.490 29.700 -0.068 0.000 1.022 99 E HN 0.427 nan 8.360 nan 0.000 0.418 100 E N 3.479 123.604 120.200 -0.125 0.000 2.200 100 E HA 0.119 4.470 4.350 0.001 0.000 0.283 100 E C -0.610 175.955 176.600 -0.058 0.000 1.015 100 E CA -0.440 55.904 56.400 -0.092 0.000 0.819 100 E CB 1.420 31.074 29.700 -0.076 0.000 1.081 100 E HN 0.509 nan 8.360 nan 0.000 0.397 101 T N 1.583 116.118 114.554 -0.032 0.000 2.871 101 T HA 0.001 4.351 4.350 0.001 0.000 0.296 101 T C 0.919 175.609 174.700 -0.016 0.000 0.998 101 T CA 0.036 62.136 62.100 -0.000 0.000 1.162 101 T CB -0.036 68.841 68.868 0.014 0.000 0.947 101 T HN 0.524 nan 8.240 nan 0.000 0.536 102 V N 1.239 121.138 119.914 -0.024 0.000 5.043 102 V HA -0.297 3.824 4.120 0.001 0.000 0.267 102 V C 0.803 176.873 176.094 -0.039 0.000 0.597 102 V CA 1.557 63.836 62.300 -0.036 0.000 0.703 102 V CB -2.426 29.384 31.823 -0.022 0.000 0.558 102 V HN 1.059 nan 8.190 nan 0.000 1.038 103 R N -0.282 120.189 120.500 -0.048 0.000 3.718 103 R HA 0.764 5.105 4.340 0.001 0.000 0.136 103 R C 0.479 176.752 176.300 -0.046 0.000 0.698 103 R CA 0.606 56.682 56.100 -0.041 0.000 1.110 103 R CB 1.200 31.479 30.300 -0.034 0.000 1.594 103 R HN 1.270 nan 8.270 nan 0.000 0.490 104 A N -0.298 122.484 122.820 -0.064 0.000 2.594 104 A HA 0.431 4.752 4.320 0.001 0.000 0.296 104 A C -0.259 177.247 177.584 -0.130 0.000 1.056 104 A CA -0.549 51.451 52.037 -0.062 0.000 0.693 104 A CB 1.531 20.526 19.000 -0.009 0.000 1.278 104 A HN 0.045 nan 8.150 nan 0.000 0.408 105 S N -0.226 115.371 115.700 -0.171 0.000 2.436 105 S HA 0.155 4.626 4.470 0.001 0.000 0.228 105 S C -0.101 174.031 174.600 -0.780 0.000 1.014 105 S CA 1.353 59.278 58.200 -0.459 0.000 0.950 105 S CB -0.323 62.559 63.200 -0.531 0.000 0.784 105 S HN 0.533 nan 8.310 nan 0.000 0.504 106 F N 0.327 120.154 119.950 -0.205 0.000 2.584 106 F HA 0.410 4.938 4.527 0.002 0.000 0.328 106 F C 1.290 176.989 175.800 -0.167 0.000 1.407 106 F CA -0.942 56.810 58.000 -0.414 0.000 1.145 106 F CB 0.199 38.703 39.000 -0.825 0.000 1.440 106 F HN 0.048 nan 8.300 nan 0.000 0.580 107 G N 0.551 109.327 108.800 -0.040 0.000 2.432 107 G HA2 -0.125 3.835 3.960 0.001 0.000 0.219 107 G HA3 -0.125 3.835 3.960 0.001 0.000 0.219 107 G C 0.488 175.422 174.900 0.056 0.000 1.135 107 G CA 0.467 45.575 45.100 0.013 0.000 0.767 107 G HN 0.413 nan 8.290 nan 0.000 0.550 108 N N -1.189 117.506 118.700 -0.009 0.000 2.235 108 N HA 0.355 5.096 4.740 0.001 0.000 0.293 108 N C -1.908 173.611 175.510 0.015 0.000 1.083 108 N CA -0.600 52.496 53.050 0.077 0.000 0.801 108 N CB 1.815 40.311 38.487 0.015 0.000 1.559 108 N HN 0.089 nan 8.380 nan 0.000 0.472 109 W N 0.374 121.683 121.300 0.015 0.000 2.706 109 W HA 0.589 5.250 4.660 0.001 0.000 0.346 109 W C 0.754 177.295 176.519 0.036 0.000 1.071 109 W CA -0.402 56.953 57.345 0.017 0.000 1.206 109 W CB 1.093 30.486 29.460 -0.112 0.000 1.413 109 W HN 0.498 nan 8.180 nan 0.000 0.542 110 G N 0.286 109.265 108.800 0.298 0.000 2.588 110 G HA2 0.183 4.144 3.960 0.001 0.000 0.281 110 G HA3 0.183 4.144 3.960 0.001 0.000 0.281 110 G C 0.157 175.269 174.900 0.353 0.000 1.236 110 G CA -0.429 44.811 45.100 0.234 0.000 0.969 110 G HN 0.609 nan 8.290 nan 0.000 0.504 111 Q N -0.683 119.260 119.800 0.237 0.000 2.378 111 Q HA 0.262 4.603 4.340 0.001 0.000 0.205 111 Q C 1.227 177.370 176.000 0.239 0.000 0.954 111 Q CA 0.684 56.626 55.803 0.231 0.000 0.901 111 Q CB 0.147 28.953 28.738 0.113 0.000 0.981 111 Q HN 1.044 nan 8.270 nan 0.000 0.483 112 G N 0.502 109.386 108.800 0.140 0.000 2.767 112 G HA2 -0.178 3.782 3.960 0.001 0.000 0.686 112 G HA3 -0.178 3.782 3.960 0.001 0.000 0.686 112 G C -0.578 174.259 174.900 -0.105 0.000 1.213 112 G CA -0.541 44.437 45.100 -0.204 0.000 0.803 112 G HN 0.050 nan 8.290 nan 0.000 0.603 113 T N 2.338 116.868 114.554 -0.040 0.000 2.749 113 T HA 0.484 4.834 4.350 0.001 0.000 0.287 113 T C 0.431 175.143 174.700 0.019 0.000 0.970 113 T CA -0.360 61.755 62.100 0.025 0.000 0.980 113 T CB 1.558 70.492 68.868 0.110 0.000 0.924 113 T HN 1.008 nan 8.240 nan 0.000 0.456 114 L N 5.896 127.106 121.223 -0.022 0.000 2.342 114 L HA 0.404 4.745 4.340 0.001 0.000 0.285 114 L C -0.506 176.377 176.870 0.021 0.000 1.095 114 L CA -0.103 54.722 54.840 -0.024 0.000 0.843 114 L CB 0.211 42.231 42.059 -0.065 0.000 1.201 114 L HN 0.405 nan 8.230 nan 0.000 0.445 115 V N 5.018 124.994 119.914 0.102 0.000 2.385 115 V HA 0.297 4.418 4.120 0.001 0.000 0.269 115 V C 0.427 176.562 176.094 0.069 0.000 1.043 115 V CA -0.252 62.115 62.300 0.112 0.000 0.906 115 V CB 0.983 32.946 31.823 0.232 0.000 0.995 115 V HN 0.835 nan 8.190 nan 0.000 0.467 116 T N 5.211 119.771 114.554 0.010 0.000 2.749 116 T HA 0.406 4.756 4.350 0.001 0.000 0.287 116 T C -0.117 174.613 174.700 0.051 0.000 0.970 116 T CA -0.292 61.810 62.100 0.004 0.000 0.980 116 T CB 1.356 70.149 68.868 -0.126 0.000 0.924 116 T HN 0.311 nan 8.240 nan 0.000 0.456 117 V N 3.992 123.960 119.914 0.090 0.000 2.348 117 V HA 0.684 4.805 4.120 0.001 0.000 0.270 117 V C 0.209 176.385 176.094 0.136 0.000 1.037 117 V CA -0.161 62.199 62.300 0.101 0.000 0.872 117 V CB 0.786 32.666 31.823 0.094 0.000 1.002 117 V HN 0.976 nan 8.190 nan 0.000 0.464 118 S N 3.877 119.669 115.700 0.154 0.000 2.565 118 S HA 0.630 5.101 4.470 0.001 0.000 0.274 118 S C 0.350 175.050 174.600 0.166 0.000 1.144 118 S CA 0.206 58.528 58.200 0.203 0.000 0.849 118 S CB 1.820 65.267 63.200 0.412 0.000 1.103 118 S HN 0.896 nan 8.310 nan 0.000 0.455 119 A N 1.884 124.776 122.820 0.119 0.000 2.178 119 A HA 0.717 5.038 4.320 0.001 0.000 0.211 119 A C 1.172 178.804 177.584 0.081 0.000 1.157 119 A CA 0.757 52.842 52.037 0.081 0.000 0.780 119 A CB -0.746 18.279 19.000 0.042 0.000 0.828 119 A HN 1.454 nan 8.150 nan 0.000 0.476 120 A N -0.045 122.830 122.820 0.092 0.000 2.332 120 A HA 0.554 4.875 4.320 0.001 0.000 0.258 120 A C 0.672 178.352 177.584 0.160 0.000 1.087 120 A CA 0.279 52.322 52.037 0.010 0.000 0.802 120 A CB -0.050 18.763 19.000 -0.312 0.000 1.042 120 A HN 0.771 nan 8.150 nan 0.000 0.489 121 K N 0.512 120.973 120.400 0.101 0.000 2.202 121 K HA 0.513 4.834 4.320 0.001 0.000 0.264 121 K C 0.338 177.123 176.600 0.309 0.000 1.010 121 K CA 0.131 56.516 56.287 0.163 0.000 0.940 121 K CB -0.275 32.282 32.500 0.094 0.000 0.983 121 K HN 0.804 nan 8.250 nan 0.000 0.475 122 T N 2.442 117.170 114.554 0.290 0.000 2.902 122 T HA 0.280 4.631 4.350 0.001 0.000 0.301 122 T C -0.063 174.807 174.700 0.284 0.000 1.012 122 T CA 0.409 62.708 62.100 0.333 0.000 1.151 122 T CB 0.162 69.166 68.868 0.227 0.000 0.946 122 T HN 0.587 nan 8.240 nan 0.000 0.542 123 T N 6.486 121.239 114.554 0.331 0.000 2.881 123 T HA 0.459 4.809 4.350 0.001 0.000 0.291 123 T C -2.599 172.170 174.700 0.114 0.000 0.990 123 T CA -1.262 60.958 62.100 0.200 0.000 0.976 123 T CB 1.773 70.742 68.868 0.169 0.000 0.970 123 T HN 0.269 nan 8.240 nan 0.000 0.438 124 P HA 0.357 nan 4.420 nan 0.000 0.277 124 P C -2.616 174.619 177.300 -0.109 0.000 1.240 124 P CA -1.904 61.137 63.100 -0.097 0.000 0.798 124 P CB -0.262 31.443 31.700 0.009 0.000 0.979 125 P HA 0.083 nan 4.420 nan 0.000 0.271 125 P C -0.566 176.656 177.300 -0.130 0.000 1.218 125 P CA 0.119 63.155 63.100 -0.108 0.000 0.780 125 P CB 0.414 31.958 31.700 -0.260 0.000 0.901 126 S N 0.777 116.396 115.700 -0.134 0.000 2.545 126 S HA 0.334 4.804 4.470 0.001 0.000 0.275 126 S C 0.105 174.379 174.600 -0.544 0.000 1.299 126 S CA -0.543 57.441 58.200 -0.360 0.000 1.048 126 S CB 0.523 63.497 63.200 -0.376 0.000 0.938 126 S HN 0.215 nan 8.310 nan 0.000 0.496 127 V N 4.118 123.655 119.914 -0.628 0.000 2.409 127 V HA 0.425 4.546 4.120 0.001 0.000 0.291 127 V C -1.419 174.383 176.094 -0.486 0.000 1.020 127 V CA -0.674 61.364 62.300 -0.437 0.000 0.848 127 V CB 0.618 32.292 31.823 -0.248 0.000 0.990 127 V HN 0.788 nan 8.190 nan 0.000 0.430 128 Y N 5.947 126.259 120.300 0.020 0.000 2.376 128 Y HA 0.565 5.116 4.550 0.001 0.000 0.340 128 Y C -2.239 173.691 175.900 0.050 0.000 0.965 128 Y CA -3.039 55.082 58.100 0.035 0.000 1.078 128 Y CB 2.257 40.741 38.460 0.041 0.000 1.193 128 Y HN 0.414 nan 8.280 nan 0.000 0.452 129 P HA 0.270 nan 4.420 nan 0.000 0.279 129 P C -1.023 176.373 177.300 0.159 0.000 1.239 129 P CA -0.205 62.998 63.100 0.172 0.000 0.789 129 P CB 1.559 33.353 31.700 0.158 0.000 0.933 130 L N 2.278 123.586 121.223 0.143 0.000 2.324 130 L HA 0.608 4.949 4.340 0.001 0.000 0.274 130 L C 0.387 177.275 176.870 0.030 0.000 1.012 130 L CA -0.682 54.212 54.840 0.091 0.000 0.859 130 L CB 1.352 43.465 42.059 0.091 0.000 1.224 130 L HN 0.353 nan 8.230 nan 0.000 0.429 131 A N 4.710 127.557 122.820 0.044 0.000 2.325 131 A HA 0.947 5.268 4.320 0.001 0.000 0.333 131 A C -2.142 175.465 177.584 0.037 0.000 1.155 131 A CA -1.145 50.907 52.037 0.025 0.000 0.814 131 A CB 0.657 19.759 19.000 0.170 0.000 1.206 131 A HN 0.497 nan 8.150 nan 0.000 0.482 141 M N 2.577 122.186 119.600 0.014 0.000 2.602 141 M HA 0.708 5.189 4.480 0.001 0.000 0.312 141 M C -0.626 175.675 176.300 0.002 0.000 1.181 141 M CA -0.688 54.613 55.300 0.002 0.000 0.910 141 M CB 1.958 34.550 32.600 -0.013 0.000 1.723 141 M HN 0.382 nan 8.290 nan 0.000 0.459 142 V N -0.880 119.024 119.914 -0.017 0.000 2.823 142 V HA 0.774 4.895 4.120 0.001 0.000 0.312 142 V C -0.334 175.677 176.094 -0.137 0.000 1.072 142 V CA -0.547 61.724 62.300 -0.048 0.000 0.937 142 V CB 1.670 33.492 31.823 -0.002 0.000 1.013 142 V HN 0.846 nan 8.190 nan 0.000 0.430 143 T N 5.459 119.923 114.554 -0.150 0.000 2.771 143 T HA 0.766 5.117 4.350 0.001 0.000 0.281 143 T C -0.330 174.213 174.700 -0.263 0.000 0.982 143 T CA -0.203 61.785 62.100 -0.186 0.000 0.978 143 T CB 0.834 69.647 68.868 -0.092 0.000 0.930 143 T HN 0.621 nan 8.240 nan 0.000 0.447 144 L N 1.694 122.698 121.223 -0.365 0.000 2.256 144 L HA 1.000 5.341 4.340 0.001 0.000 0.261 144 L C 0.529 177.260 176.870 -0.231 0.000 1.022 144 L CA -1.131 53.483 54.840 -0.376 0.000 0.828 144 L CB 2.141 43.844 42.059 -0.592 0.000 1.374 144 L HN 0.781 nan 8.230 nan 0.000 0.436 145 G N -0.931 107.877 108.800 0.013 0.000 2.623 145 G HA2 0.541 4.502 3.960 0.001 0.000 0.290 145 G HA3 0.541 4.502 3.960 0.001 0.000 0.290 145 G C -2.296 172.866 174.900 0.437 0.000 1.437 145 G CA -0.332 44.931 45.100 0.271 0.000 0.798 145 G HN 0.569 nan 8.290 nan 0.000 0.488 146 c N 0.010 118.874 118.600 0.440 0.000 2.441 146 c HA 0.724 5.295 4.570 0.001 0.000 0.318 146 c C -0.424 173.784 174.090 0.196 0.000 1.222 146 c CA -0.573 55.888 56.329 0.221 0.000 1.474 146 c CB 0.729 43.233 42.510 -0.008 0.000 2.125 146 c HN 0.781 nan 8.230 nan 0.000 0.479 147 L N 5.143 126.476 121.223 0.184 0.000 2.287 147 L HA 0.701 5.041 4.340 0.001 0.000 0.287 147 L C -0.674 176.294 176.870 0.164 0.000 1.022 147 L CA 0.175 55.137 54.840 0.204 0.000 0.814 147 L CB 1.267 43.475 42.059 0.249 0.000 1.217 147 L HN 0.481 nan 8.230 nan 0.000 0.420 148 V N 5.825 125.826 119.914 0.145 0.000 2.275 148 V HA 0.423 4.544 4.120 0.001 0.000 0.272 148 V C -0.042 176.192 176.094 0.233 0.000 1.028 148 V CA -0.597 61.752 62.300 0.083 0.000 0.810 148 V CB 0.749 32.576 31.823 0.006 0.000 1.043 148 V HN 0.761 nan 8.190 nan 0.000 0.453 149 K N 3.016 123.541 120.400 0.208 0.000 2.259 149 K HA 0.664 4.985 4.320 0.001 0.000 0.252 149 K C 0.686 177.435 176.600 0.247 0.000 0.936 149 K CA 0.181 56.626 56.287 0.264 0.000 0.810 149 K CB 1.685 34.368 32.500 0.305 0.000 1.143 149 K HN 0.813 nan 8.250 nan 0.000 0.427 150 G N 3.051 111.975 108.800 0.207 0.000 2.248 150 G HA2 -0.263 3.698 3.960 0.001 0.000 0.263 150 G HA3 -0.263 3.698 3.960 0.001 0.000 0.263 150 G C -0.756 174.244 174.900 0.166 0.000 1.082 150 G CA 0.790 45.967 45.100 0.128 0.000 0.863 150 G HN 0.663 nan 8.290 nan 0.000 0.495 151 Y N -2.300 118.049 120.300 0.082 0.000 2.650 151 Y HA 0.900 5.451 4.550 0.003 0.000 0.331 151 Y C -0.374 175.720 175.900 0.322 0.000 1.082 151 Y CA -2.662 55.467 58.100 0.049 0.000 1.171 151 Y CB 1.568 39.905 38.460 -0.204 0.000 1.326 151 Y HN 0.601 nan 8.280 nan 0.000 0.513 152 F N 1.891 122.013 119.950 0.286 0.000 2.686 152 F HA 0.480 5.007 4.527 0.001 0.000 0.315 152 F C -3.089 172.975 175.800 0.440 0.000 1.088 152 F CA -1.732 56.476 58.000 0.346 0.000 1.034 152 F CB 1.810 40.907 39.000 0.163 0.000 1.280 152 F HN 0.433 nan 8.300 nan 0.000 0.463 153 P HA 0.207 nan 4.420 nan 0.000 0.302 153 P C -0.822 176.506 177.300 0.047 0.000 1.307 153 P CA -0.144 62.584 63.100 -0.620 0.000 0.754 153 P CB 0.896 32.182 31.700 -0.689 0.000 1.298 154 E N 0.201 120.304 120.200 -0.163 0.000 2.392 154 E HA 0.199 4.550 4.350 0.001 0.000 0.256 154 E C -1.792 174.764 176.600 -0.073 0.000 1.145 154 E CA -1.089 55.236 56.400 -0.124 0.000 0.929 154 E CB -0.242 29.229 29.700 -0.383 0.000 0.998 154 E HN 0.409 nan 8.360 nan 0.000 0.442 155 P HA 0.237 nan 4.420 nan 0.000 0.287 155 P C -0.729 176.597 177.300 0.043 0.000 1.296 155 P CA -0.481 62.623 63.100 0.007 0.000 0.811 155 P CB 1.072 32.749 31.700 -0.037 0.000 1.211 156 V N -4.229 115.672 119.914 -0.022 0.000 2.914 156 V HA 0.724 4.845 4.120 0.001 0.000 0.314 156 V C -0.399 175.644 176.094 -0.085 0.000 1.084 156 V CA -0.560 61.665 62.300 -0.126 0.000 0.963 156 V CB 1.458 33.053 31.823 -0.380 0.000 1.025 156 V HN 0.460 nan 8.190 nan 0.000 0.432 157 T N 2.630 117.130 114.554 -0.089 0.000 2.797 157 T HA 0.672 5.023 4.350 0.001 0.000 0.279 157 T C -0.493 174.146 174.700 -0.101 0.000 0.991 157 T CA -0.311 61.746 62.100 -0.072 0.000 0.979 157 T CB 1.470 70.302 68.868 -0.060 0.000 0.943 157 T HN 0.729 nan 8.240 nan 0.000 0.444 158 V N 4.281 124.140 119.914 -0.092 0.000 2.459 158 V HA 0.727 4.848 4.120 0.001 0.000 0.295 158 V C 0.508 176.517 176.094 -0.142 0.000 1.029 158 V CA -0.798 61.412 62.300 -0.150 0.000 0.874 158 V CB 1.571 33.326 31.823 -0.114 0.000 0.985 158 V HN 1.098 nan 8.190 nan 0.000 0.438 159 T N 0.093 114.507 114.554 -0.232 0.000 2.907 159 T HA 0.738 5.089 4.350 0.001 0.000 0.290 159 T C -1.441 173.042 174.700 -0.361 0.000 1.066 159 T CA -0.768 61.239 62.100 -0.154 0.000 1.012 159 T CB 1.881 70.704 68.868 -0.074 0.000 1.184 159 T HN 0.453 nan 8.240 nan 0.000 0.522 160 W N 0.729 122.013 121.300 -0.027 0.000 2.600 160 W HA 0.545 5.206 4.660 0.001 0.000 0.325 160 W C -0.023 176.489 176.519 -0.011 0.000 1.034 160 W CA -0.419 56.913 57.345 -0.021 0.000 1.226 160 W CB 0.910 30.350 29.460 -0.033 0.000 1.379 160 W HN 0.824 nan 8.180 nan 0.000 0.466 161 N N 1.663 120.465 118.700 0.170 0.000 2.708 161 N HA -0.255 4.486 4.740 0.001 0.000 0.249 161 N C 0.210 175.756 175.510 0.060 0.000 1.097 161 N CA 1.752 54.870 53.050 0.112 0.000 0.710 161 N CB -1.639 36.929 38.487 0.137 0.000 1.032 161 N HN 0.501 nan 8.380 nan 0.000 0.551 162 S N -3.785 111.928 115.700 0.022 0.000 3.593 162 S HA -0.097 4.374 4.470 0.001 0.000 0.301 162 S C 1.364 175.973 174.600 0.016 0.000 1.209 162 S CA 1.570 59.772 58.200 0.002 0.000 0.878 162 S CB -1.526 61.677 63.200 0.006 0.000 1.000 162 S HN 1.643 nan 8.310 nan 0.000 0.578 163 G N -0.091 108.730 108.800 0.036 0.000 2.284 163 G HA2 -0.299 3.662 3.960 0.001 0.000 0.216 163 G HA3 -0.299 3.662 3.960 0.001 0.000 0.216 163 G C 0.899 175.828 174.900 0.048 0.000 1.009 163 G CA 0.722 45.844 45.100 0.038 0.000 0.625 163 G HN 1.646 nan 8.290 nan 0.000 0.501 164 S N -0.020 115.711 115.700 0.051 0.000 2.515 164 S HA 0.377 4.848 4.470 0.001 0.000 0.231 164 S C 1.039 175.669 174.600 0.051 0.000 0.987 164 S CA 0.372 58.598 58.200 0.044 0.000 0.936 164 S CB 0.050 63.273 63.200 0.039 0.000 0.766 164 S HN 0.512 nan 8.310 nan 0.000 0.528 165 L N 2.835 124.107 121.223 0.082 0.000 2.259 165 L HA 0.349 4.690 4.340 0.001 0.000 0.288 165 L C 0.800 177.707 176.870 0.063 0.000 1.051 165 L CA -0.343 54.537 54.840 0.066 0.000 0.824 165 L CB 1.282 43.401 42.059 0.100 0.000 1.206 165 L HN 0.399 nan 8.230 nan 0.000 0.429 166 S N -0.722 114.985 115.700 0.013 0.000 2.741 166 S HA 0.073 4.544 4.470 0.001 0.000 0.245 166 S C 0.746 175.317 174.600 -0.048 0.000 1.083 166 S CA -0.117 58.084 58.200 0.002 0.000 0.873 166 S CB 0.357 63.558 63.200 0.002 0.000 0.814 166 S HN 0.553 nan 8.310 nan 0.000 0.476 167 S N 0.843 116.507 115.700 -0.061 0.000 2.617 167 S HA 0.592 5.063 4.470 0.001 0.000 0.269 167 S C 1.244 175.753 174.600 -0.151 0.000 1.292 167 S CA 0.230 58.374 58.200 -0.094 0.000 1.010 167 S CB 0.536 63.696 63.200 -0.067 0.000 0.944 167 S HN 1.651 nan 8.310 nan 0.000 0.536 168 G N -0.147 108.532 108.800 -0.201 0.000 2.148 168 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 168 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 168 G C -0.063 174.582 174.900 -0.425 0.000 0.981 168 G CA 0.121 45.056 45.100 -0.275 0.000 0.670 168 G HN 1.129 nan 8.290 nan 0.000 0.528 169 V N 0.644 120.296 119.914 -0.437 0.000 2.427 169 V HA 0.624 4.745 4.120 0.001 0.000 0.286 169 V C 0.043 175.802 176.094 -0.558 0.000 1.034 169 V CA -0.616 61.439 62.300 -0.408 0.000 0.893 169 V CB 1.494 33.228 31.823 -0.149 0.000 0.982 169 V HN 0.414 nan 8.190 nan 0.000 0.452 170 H N 1.557 120.521 119.070 -0.176 0.000 2.658 170 H HA 0.526 5.083 4.556 0.002 0.000 0.337 170 H C -0.445 174.645 175.328 -0.397 0.000 1.009 170 H CA -0.443 55.376 56.048 -0.381 0.000 1.231 170 H CB 1.703 31.148 29.762 -0.529 0.000 1.508 170 H HN 0.584 nan 8.280 nan 0.000 0.517 171 T N 4.404 118.810 114.554 -0.248 0.000 2.770 171 T HA 0.299 4.650 4.350 0.001 0.000 0.283 171 T C -0.498 174.066 174.700 -0.227 0.000 0.988 171 T CA -0.628 61.414 62.100 -0.097 0.000 0.957 171 T CB 0.214 69.096 68.868 0.022 0.000 0.930 171 T HN 0.231 nan 8.240 nan 0.000 0.443 172 F N 3.594 123.618 119.950 0.123 0.000 2.379 172 F HA 0.445 4.973 4.527 0.001 0.000 0.332 172 F C -1.773 174.081 175.800 0.091 0.000 1.096 172 F CA -2.602 55.455 58.000 0.095 0.000 1.105 172 F CB 0.287 39.338 39.000 0.084 0.000 1.189 172 F HN 0.322 nan 8.300 nan 0.000 0.515 173 P HA 0.110 nan 4.420 nan 0.000 0.267 173 P C -0.758 176.661 177.300 0.198 0.000 1.200 173 P CA -0.256 62.945 63.100 0.168 0.000 0.772 173 P CB 0.410 32.191 31.700 0.134 0.000 0.855 174 A N 2.565 125.491 122.820 0.176 0.000 2.425 174 A HA 0.388 4.709 4.320 0.001 0.000 0.242 174 A C -0.230 177.497 177.584 0.238 0.000 1.077 174 A CA -0.057 52.114 52.037 0.223 0.000 0.781 174 A CB 0.088 19.199 19.000 0.186 0.000 1.020 174 A HN 0.376 nan 8.150 nan 0.000 0.494 175 V N 2.267 122.326 119.914 0.243 0.000 2.604 175 V HA 0.382 4.503 4.120 0.001 0.000 0.305 175 V C -0.507 175.652 176.094 0.109 0.000 1.043 175 V CA -0.576 61.826 62.300 0.170 0.000 0.888 175 V CB 1.481 33.359 31.823 0.092 0.000 0.995 175 V HN 0.829 nan 8.190 nan 0.000 0.429 176 L N 4.468 125.696 121.223 0.008 0.000 2.276 176 L HA 0.662 5.003 4.340 0.001 0.000 0.286 176 L C -0.349 176.418 176.870 -0.172 0.000 1.061 176 L CA 0.588 55.261 54.840 -0.279 0.000 0.807 176 L CB 1.138 43.017 42.059 -0.300 0.000 1.177 176 L HN 0.867 nan 8.230 nan 0.000 0.429 177 Q N 2.989 122.670 119.800 -0.199 0.000 2.284 177 Q HA 0.391 4.732 4.340 0.001 0.000 0.269 177 Q C -0.287 175.630 176.000 -0.138 0.000 1.026 177 Q CA -0.321 55.408 55.803 -0.123 0.000 0.831 177 Q CB 1.788 30.485 28.738 -0.069 0.000 1.322 177 Q HN 0.743 nan 8.270 nan 0.000 0.419 178 S N 3.762 119.393 115.700 -0.115 0.000 3.549 178 S HA -0.196 4.274 4.470 0.001 0.000 0.366 178 S C -0.323 174.180 174.600 -0.161 0.000 1.012 178 S CA 1.195 59.328 58.200 -0.112 0.000 1.141 178 S CB -1.183 61.968 63.200 -0.082 0.000 0.910 178 S HN 0.991 nan 8.310 nan 0.000 0.471 179 D N -1.726 118.547 120.400 -0.212 0.000 3.079 179 D HA -0.195 4.446 4.640 0.001 0.000 0.214 179 D C -0.101 175.984 176.300 -0.359 0.000 1.145 179 D CA 1.638 55.456 54.000 -0.303 0.000 0.958 179 D CB -1.156 39.460 40.800 -0.307 0.000 1.117 179 D HN 0.617 nan 8.370 nan 0.000 0.416 180 L N -0.721 120.321 121.223 -0.301 0.000 2.333 180 L HA 0.526 4.867 4.340 0.001 0.000 0.263 180 L C 0.001 176.623 176.870 -0.414 0.000 1.014 180 L CA -1.112 53.572 54.840 -0.260 0.000 0.820 180 L CB 1.314 43.305 42.059 -0.113 0.000 1.352 180 L HN -0.221 nan 8.230 nan 0.000 0.421 181 Y N -0.385 119.715 120.300 -0.333 0.000 2.352 181 Y HA 0.547 5.098 4.550 0.002 0.000 0.326 181 Y C 0.239 175.894 175.900 -0.409 0.000 1.166 181 Y CA -0.246 57.552 58.100 -0.504 0.000 1.182 181 Y CB 2.067 39.918 38.460 -1.015 0.000 1.216 181 Y HN 0.397 nan 8.280 nan 0.000 0.474 182 T N 4.431 119.029 114.554 0.074 0.000 2.916 182 T HA 0.586 4.937 4.350 0.001 0.000 0.298 182 T C -1.454 173.419 174.700 0.287 0.000 1.031 182 T CA -0.711 61.519 62.100 0.217 0.000 0.993 182 T CB 1.209 70.160 68.868 0.139 0.000 1.045 182 T HN 0.590 nan 8.240 nan 0.000 0.454 183 L N 1.999 123.437 121.223 0.357 0.000 2.359 183 L HA 0.956 5.296 4.340 0.001 0.000 0.256 183 L C -0.994 176.030 176.870 0.256 0.000 1.026 183 L CA -0.528 54.494 54.840 0.303 0.000 0.828 183 L CB 2.188 44.451 42.059 0.340 0.000 1.406 183 L HN 0.806 nan 8.230 nan 0.000 0.413 184 S N 0.913 116.787 115.700 0.289 0.000 2.618 184 S HA 0.758 5.229 4.470 0.001 0.000 0.277 184 S C -1.080 173.784 174.600 0.440 0.000 1.138 184 S CA -0.643 57.736 58.200 0.297 0.000 0.844 184 S CB 1.735 65.069 63.200 0.223 0.000 1.127 184 S HN 0.771 nan 8.310 nan 0.000 0.474 185 S N 0.578 116.528 115.700 0.417 0.000 2.536 185 S HA 0.815 5.286 4.470 0.001 0.000 0.287 185 S C -0.746 174.148 174.600 0.490 0.000 1.101 185 S CA -0.400 58.083 58.200 0.472 0.000 0.950 185 S CB 1.342 64.841 63.200 0.499 0.000 1.056 185 S HN 1.354 nan 8.310 nan 0.000 0.481 186 S N 2.294 118.196 115.700 0.335 0.000 2.607 186 S HA 0.876 5.346 4.470 0.001 0.000 0.303 186 S C -0.940 173.465 174.600 -0.326 0.000 1.086 186 S CA -0.736 57.504 58.200 0.067 0.000 0.995 186 S CB 1.642 64.935 63.200 0.155 0.000 1.084 186 S HN 0.826 nan 8.310 nan 0.000 0.507 187 V N 1.267 120.778 119.914 -0.672 0.000 2.760 187 V HA 0.690 4.811 4.120 0.001 0.000 0.309 187 V C -1.103 174.683 176.094 -0.514 0.000 1.077 187 V CA -0.195 61.621 62.300 -0.806 0.000 0.910 187 V CB 2.357 33.253 31.823 -1.545 0.000 1.008 187 V HN 1.149 nan 8.190 nan 0.000 0.424 188 T N 5.930 120.272 114.554 -0.354 0.000 2.779 188 T HA 0.695 5.046 4.350 0.001 0.000 0.280 188 T C -0.565 174.024 174.700 -0.185 0.000 0.987 188 T CA -0.353 61.610 62.100 -0.229 0.000 0.966 188 T CB 1.287 70.071 68.868 -0.139 0.000 0.933 188 T HN 1.050 nan 8.240 nan 0.000 0.442 189 V N 1.391 121.219 119.914 -0.145 0.000 2.962 189 V HA 0.771 4.892 4.120 0.001 0.000 0.313 189 V C -3.105 172.977 176.094 -0.019 0.000 1.099 189 V CA -3.431 58.822 62.300 -0.078 0.000 0.971 189 V CB 1.696 33.482 31.823 -0.063 0.000 1.028 189 V HN 0.461 nan 8.190 nan 0.000 0.430 190 P HA 0.142 nan 4.420 nan 0.000 0.266 190 P C 1.077 178.415 177.300 0.063 0.000 1.195 190 P CA 0.535 63.650 63.100 0.025 0.000 0.768 190 P CB 0.845 32.558 31.700 0.023 0.000 0.838 191 S N 1.119 116.859 115.700 0.067 0.000 2.465 191 S HA -0.172 4.299 4.470 0.001 0.000 0.241 191 S C 1.689 176.344 174.600 0.091 0.000 1.000 191 S CA 1.400 59.664 58.200 0.105 0.000 0.964 191 S CB -1.258 61.992 63.200 0.084 0.000 0.763 191 S HN 0.523 nan 8.310 nan 0.000 0.512 192 S N 0.536 116.273 115.700 0.060 0.000 2.515 192 S HA -0.030 4.441 4.470 0.001 0.000 0.231 192 S C 1.583 176.216 174.600 0.055 0.000 0.987 192 S CA 0.974 59.200 58.200 0.043 0.000 0.936 192 S CB -0.930 62.286 63.200 0.028 0.000 0.766 192 S HN 0.555 nan 8.310 nan 0.000 0.528 193 T N -0.041 114.567 114.554 0.089 0.000 2.894 193 T HA 0.141 4.492 4.350 0.001 0.000 0.258 193 T C -0.095 174.714 174.700 0.180 0.000 1.043 193 T CA 0.595 62.762 62.100 0.112 0.000 1.141 193 T CB -0.107 68.826 68.868 0.110 0.000 0.873 193 T HN 0.687 nan 8.240 nan 0.000 0.449 194 W N 2.606 123.905 121.300 -0.000 0.000 2.819 194 W HA 0.435 5.096 4.660 0.002 0.000 0.337 194 W C -2.342 174.181 176.519 0.006 0.000 1.077 194 W CA -2.230 55.120 57.345 0.007 0.000 1.226 194 W CB 1.692 31.154 29.460 0.005 0.000 1.419 194 W HN -0.195 nan 8.180 nan 0.000 0.502 195 P HA -0.055 nan 4.420 nan 0.000 0.249 195 P C 1.110 178.071 177.300 -0.566 0.000 1.229 195 P CA 1.077 63.324 63.100 -1.422 0.000 0.788 195 P CB 0.250 31.093 31.700 -1.428 0.000 1.072 196 S N -1.367 114.178 115.700 -0.258 0.000 2.428 196 S HA -0.065 4.405 4.470 0.001 0.000 0.230 196 S C 0.987 175.541 174.600 -0.076 0.000 1.014 196 S CA 0.266 58.380 58.200 -0.144 0.000 0.957 196 S CB -0.650 62.500 63.200 -0.083 0.000 0.784 196 S HN 0.239 nan 8.310 nan 0.000 0.499 197 Q N 1.058 120.844 119.800 -0.023 0.000 2.226 197 Q HA 0.460 4.801 4.340 0.001 0.000 0.256 197 Q C -0.866 175.196 176.000 0.104 0.000 0.962 197 Q CA -0.498 55.331 55.803 0.044 0.000 0.887 197 Q CB 1.521 30.304 28.738 0.075 0.000 1.282 197 Q HN 0.107 nan 8.270 nan 0.000 0.449 198 T N 1.264 115.888 114.554 0.116 0.000 2.870 198 T HA 0.253 4.604 4.350 0.001 0.000 0.300 198 T C -0.516 174.337 174.700 0.256 0.000 0.989 198 T CA -0.224 61.982 62.100 0.178 0.000 1.139 198 T CB 0.344 69.281 68.868 0.116 0.000 0.920 198 T HN 0.213 nan 8.240 nan 0.000 0.537 199 V N 4.294 124.428 119.914 0.365 0.000 2.407 199 V HA 0.482 4.603 4.120 0.001 0.000 0.291 199 V C 0.037 176.329 176.094 0.329 0.000 1.018 199 V CA -0.667 61.834 62.300 0.334 0.000 0.842 199 V CB 2.007 33.995 31.823 0.275 0.000 0.996 199 V HN 0.984 nan 8.190 nan 0.000 0.426 200 T N 3.658 118.380 114.554 0.281 0.000 2.861 200 T HA 0.393 4.743 4.350 0.001 0.000 0.287 200 T C -0.330 174.334 174.700 -0.060 0.000 1.003 200 T CA -0.420 61.757 62.100 0.128 0.000 0.977 200 T CB 1.400 70.302 68.868 0.056 0.000 0.996 200 T HN 0.939 nan 8.240 nan 0.000 0.448 201 c N 3.212 121.569 118.600 -0.405 0.000 2.365 201 c HA 0.750 5.320 4.570 0.001 0.000 0.351 201 c C -0.232 173.560 174.090 -0.497 0.000 1.240 201 c CA -0.888 54.877 56.329 -0.940 0.000 2.062 201 c CB -0.831 40.691 42.510 -1.646 0.000 2.387 201 c HN 0.918 nan 8.230 nan 0.000 0.537 202 N N 2.234 120.657 118.700 -0.462 0.000 2.443 202 N HA 0.572 5.313 4.740 0.001 0.000 0.269 202 N C -1.284 174.074 175.510 -0.253 0.000 0.985 202 N CA -0.500 52.390 53.050 -0.267 0.000 0.921 202 N CB 1.935 40.313 38.487 -0.182 0.000 1.195 202 N HN 0.628 nan 8.380 nan 0.000 0.492 203 V N 1.382 121.170 119.914 -0.209 0.000 2.350 203 V HA 0.711 4.831 4.120 0.001 0.000 0.285 203 V C -0.158 175.853 176.094 -0.137 0.000 1.014 203 V CA -0.861 61.325 62.300 -0.191 0.000 0.831 203 V CB 1.076 32.772 31.823 -0.211 0.000 1.000 203 V HN 0.765 nan 8.190 nan 0.000 0.433 204 A N 3.533 126.285 122.820 -0.115 0.000 2.276 204 A HA 0.582 4.903 4.320 0.001 0.000 0.316 204 A C -0.277 177.280 177.584 -0.044 0.000 1.229 204 A CA -0.435 51.560 52.037 -0.072 0.000 0.851 204 A CB 0.302 19.262 19.000 -0.066 0.000 1.165 204 A HN 0.961 nan 8.150 nan 0.000 0.513 205 H N 5.500 124.488 119.070 -0.137 0.000 2.683 205 H HA 0.263 4.819 4.556 0.001 0.000 0.270 205 H C -2.057 173.229 175.328 -0.070 0.000 1.201 205 H CA -1.974 53.994 56.048 -0.132 0.000 1.277 205 H CB 1.323 30.998 29.762 -0.146 0.000 1.400 205 H HN 0.401 nan 8.280 nan 0.000 0.504 206 P HA -0.183 nan 4.420 nan 0.000 0.217 206 P C 1.354 178.494 177.300 -0.266 0.000 1.151 206 P CA 1.677 64.656 63.100 -0.200 0.000 0.849 206 P CB 0.108 31.718 31.700 -0.151 0.000 0.787 207 A N -0.227 122.298 122.820 -0.492 0.000 2.070 207 A HA -0.111 4.210 4.320 0.001 0.000 0.220 207 A C 2.024 179.498 177.584 -0.183 0.000 1.159 207 A CA 2.013 53.849 52.037 -0.336 0.000 0.656 207 A CB -1.069 17.705 19.000 -0.377 0.000 0.800 207 A HN 0.393 nan 8.150 nan 0.000 0.453 208 S N -2.855 112.748 115.700 -0.161 0.000 2.666 208 S HA 0.273 4.744 4.470 0.001 0.000 0.239 208 S C 0.503 175.121 174.600 0.030 0.000 1.031 208 S CA 0.673 58.904 58.200 0.051 0.000 1.015 208 S CB -0.191 63.171 63.200 0.270 0.000 0.981 208 S HN 0.635 nan 8.310 nan 0.000 0.547 209 S N 2.014 117.699 115.700 -0.026 0.000 3.549 209 S HA -0.140 4.331 4.470 0.001 0.000 0.366 209 S C 0.383 174.986 174.600 0.006 0.000 1.012 209 S CA 1.036 59.226 58.200 -0.016 0.000 1.141 209 S CB -2.432 60.761 63.200 -0.011 0.000 0.910 209 S HN 1.082 nan 8.310 nan 0.000 0.471 210 T N -1.037 113.534 114.554 0.028 0.000 2.918 210 T HA 0.710 5.061 4.350 0.001 0.000 0.286 210 T C -0.615 174.082 174.700 -0.005 0.000 1.026 210 T CA -0.961 61.151 62.100 0.020 0.000 1.031 210 T CB 1.955 70.847 68.868 0.039 0.000 1.046 210 T HN 0.183 nan 8.240 nan 0.000 0.479 211 K N 1.449 121.834 120.400 -0.025 0.000 2.443 211 K HA 0.627 4.948 4.320 0.001 0.000 0.252 211 K C -1.535 175.029 176.600 -0.059 0.000 0.933 211 K CA -0.932 55.327 56.287 -0.047 0.000 0.792 211 K CB 2.775 35.248 32.500 -0.045 0.000 1.185 211 K HN 0.457 nan 8.250 nan 0.000 0.425 212 V N 2.792 122.654 119.914 -0.087 0.000 2.444 212 V HA 0.204 4.324 4.120 0.001 0.000 0.294 212 V C -0.773 175.254 176.094 -0.111 0.000 1.022 212 V CA -0.967 61.277 62.300 -0.094 0.000 0.850 212 V CB 1.784 33.537 31.823 -0.117 0.000 0.992 212 V HN 0.670 nan 8.190 nan 0.000 0.426 213 D N 4.151 124.499 120.400 -0.086 0.000 2.274 213 D HA 0.394 5.034 4.640 0.001 0.000 0.239 213 D C -0.263 175.993 176.300 -0.074 0.000 1.104 213 D CA -0.525 53.422 54.000 -0.089 0.000 0.840 213 D CB 2.305 43.071 40.800 -0.057 0.000 1.100 213 D HN 0.316 nan 8.370 nan 0.000 0.477 214 K N 2.238 122.582 120.400 -0.093 0.000 2.449 214 K HA 0.152 4.473 4.320 0.001 0.000 0.257 214 K C -0.515 176.087 176.600 0.004 0.000 0.989 214 K CA -0.701 55.558 56.287 -0.046 0.000 0.916 214 K CB 0.815 33.274 32.500 -0.068 0.000 1.136 214 K HN 0.118 nan 8.250 nan 0.000 0.439 215 K N 5.247 125.679 120.400 0.054 0.000 2.412 215 K HA 0.114 4.434 4.320 0.001 0.000 0.281 215 K C -0.252 176.453 176.600 0.174 0.000 1.027 215 K CA -0.335 56.024 56.287 0.120 0.000 0.989 215 K CB 0.407 32.972 32.500 0.107 0.000 0.935 215 K HN 0.538 nan 8.250 nan 0.000 0.475 216 I N 5.592 126.319 120.570 0.262 0.000 2.322 216 I HA 0.116 4.286 4.170 0.001 0.000 0.292 216 I C 0.162 176.569 176.117 0.483 0.000 1.060 216 I CA -0.368 61.116 61.300 0.306 0.000 1.309 216 I CB 0.534 38.654 38.000 0.200 0.000 1.415 216 I HN 0.294 nan 8.210 nan 0.000 0.492 217 V N 9.405 129.536 119.914 0.362 0.000 2.547 217 V HA 0.505 4.626 4.120 0.001 0.000 0.299 217 V C -1.863 174.444 176.094 0.355 0.000 1.040 217 V CA -1.753 60.733 62.300 0.310 0.000 0.913 217 V CB 2.322 34.242 31.823 0.162 0.000 0.992 217 V HN 0.602 nan 8.190 nan 0.000 0.449 218 P HA 0.202 nan 4.420 nan 0.000 0.271 218 P C -0.619 176.778 177.300 0.161 0.000 1.216 218 P CA -0.237 63.023 63.100 0.266 0.000 0.776 218 P CB 0.445 32.165 31.700 0.033 0.000 0.881 219 R N 1.456 122.052 120.500 0.160 0.000 2.679 219 R HA 0.153 4.493 4.340 0.001 0.000 0.268 219 R C 0.446 176.787 176.300 0.069 0.000 1.044 219 R CA 0.154 56.315 56.100 0.102 0.000 1.105 219 R CB 0.108 30.462 30.300 0.091 0.000 0.989 219 R HN 0.543 nan 8.270 nan 0.000 0.447 220 D N 0.000 120.431 120.400 0.051 0.000 6.856 220 D HA 0.000 4.641 4.640 0.001 0.000 0.175 220 D CA 0.000 54.020 54.000 0.034 0.000 0.868 220 D CB 0.000 40.816 40.800 0.028 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683