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 1sbe_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFSWNK FVPKQPNMIL QGDAIVTSSG KLQLNKVDEN GTPKPSSLGR DATA SEQUENCE ALYSTPIHIW DKETGSVASF AASFNFTFYA PDTKRLADGL AFFLAPIDTK DATA SEQUENCE PQTHAGYLGL FNENEXXXQV VAVEFDTFRN SWDPPNPHIG INVNSIRSIK DATA SEQUENCE TTSWDLANNK VAKVLITYDA STSLLVASLV YPSQRTSNIL SDVVDLKTSL DATA SEQUENCE PEWVRIGFSA ATGLDIPGES HDVLSWSFAS NLPH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 E N 1.339 121.544 120.200 0.009 0.000 2.249 2 E HA 0.624 4.974 4.350 -0.000 0.000 0.280 2 E C 0.282 176.896 176.600 0.024 0.000 1.016 2 E CA -0.098 56.320 56.400 0.030 0.000 0.830 2 E CB 1.757 31.476 29.700 0.032 0.000 1.081 2 E HN 0.729 nan 8.360 nan 0.000 0.395 3 T N -1.102 113.480 114.554 0.047 0.000 2.883 3 T HA 0.713 5.063 4.350 -0.000 0.000 0.296 3 T C -0.859 173.889 174.700 0.079 0.000 1.117 3 T CA -0.851 61.277 62.100 0.046 0.000 1.006 3 T CB 1.831 70.715 68.868 0.027 0.000 1.191 3 T HN 0.288 nan 8.240 nan 0.000 0.508 4 V N -0.596 119.367 119.914 0.082 0.000 3.098 4 V HA 0.833 4.953 4.120 -0.000 0.000 0.294 4 V C -1.205 174.945 176.094 0.093 0.000 1.351 4 V CA 0.389 62.761 62.300 0.120 0.000 0.999 4 V CB 1.460 33.393 31.823 0.184 0.000 1.104 4 V HN 1.815 nan 8.190 nan 0.000 0.438 5 S N 3.963 119.719 115.700 0.093 0.000 2.547 5 S HA 0.978 5.448 4.470 -0.000 0.000 0.270 5 S C -1.084 173.569 174.600 0.088 0.000 1.150 5 S CA -0.122 58.079 58.200 0.001 0.000 0.850 5 S CB 1.748 64.901 63.200 -0.078 0.000 1.118 5 S HN 2.018 nan 8.310 nan 0.000 0.461 6 F N -0.211 119.656 119.950 -0.138 0.000 2.686 6 F HA 0.902 5.429 4.527 -0.000 0.000 0.311 6 F C -0.410 175.195 175.800 -0.325 0.000 1.128 6 F CA -0.611 57.281 58.000 -0.181 0.000 0.946 6 F CB 1.417 40.270 39.000 -0.245 0.000 1.336 6 F HN 1.089 nan 8.300 nan 0.000 0.457 7 S N 0.468 116.056 115.700 -0.187 0.000 2.556 7 S HA 0.664 5.134 4.470 -0.000 0.000 0.280 7 S C -2.546 172.030 174.600 -0.040 0.000 1.141 7 S CA -0.708 57.292 58.200 -0.333 0.000 0.883 7 S CB 1.078 64.158 63.200 -0.201 0.000 1.103 7 S HN 0.964 nan 8.310 nan 0.000 0.453 8 W N 2.435 123.816 121.300 0.135 0.000 2.915 8 W HA 0.428 5.088 4.660 -0.000 0.000 0.337 8 W C 0.535 177.044 176.519 -0.018 0.000 1.102 8 W CA -1.215 56.152 57.345 0.037 0.000 1.224 8 W CB 1.409 30.831 29.460 -0.064 0.000 1.416 8 W HN 1.020 nan 8.180 nan 0.000 0.503 9 N N -0.331 118.490 118.700 0.201 0.000 2.254 9 N HA 0.265 5.005 4.740 -0.000 0.000 0.190 9 N C 0.175 175.731 175.510 0.076 0.000 1.107 9 N CA 0.426 53.543 53.050 0.111 0.000 0.869 9 N CB 0.430 38.970 38.487 0.088 0.000 0.983 9 N HN 0.329 nan 8.380 nan 0.000 0.487 10 K N 0.091 120.523 120.400 0.054 0.000 2.522 10 K HA 0.595 4.915 4.320 -0.000 0.000 0.275 10 K C -1.841 174.706 176.600 -0.088 0.000 1.006 10 K CA -0.765 55.538 56.287 0.028 0.000 0.890 10 K CB 0.659 33.200 32.500 0.069 0.000 1.475 10 K HN 0.109 nan 8.250 nan 0.000 0.441 11 F N 0.164 120.188 119.950 0.125 0.000 2.436 11 F HA 0.605 5.132 4.527 -0.000 0.000 0.340 11 F C 0.924 176.700 175.800 -0.041 0.000 1.113 11 F CA -0.965 57.051 58.000 0.027 0.000 1.022 11 F CB 1.859 40.897 39.000 0.062 0.000 1.128 11 F HN 0.539 nan 8.300 nan 0.000 0.466 12 V N 4.469 124.416 119.914 0.054 0.000 2.407 12 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 12 V C -2.477 173.619 176.094 0.004 0.000 1.037 12 V CA -2.626 59.675 62.300 0.001 0.000 0.900 12 V CB 0.572 32.354 31.823 -0.069 0.000 0.983 12 V HN 0.374 nan 8.190 nan 0.000 0.459 13 P HA 0.368 nan 4.420 nan 0.000 0.263 13 P C 0.355 177.643 177.300 -0.020 0.000 1.195 13 P CA 1.382 64.483 63.100 0.001 0.000 0.762 13 P CB 0.330 32.033 31.700 0.005 0.000 0.799 14 K N 1.487 121.870 120.400 -0.028 0.000 3.200 14 K HA -0.211 4.109 4.320 -0.000 0.000 0.272 14 K C 0.258 176.826 176.600 -0.054 0.000 1.150 14 K CA 1.335 57.600 56.287 -0.037 0.000 0.801 14 K CB -2.950 29.532 32.500 -0.029 0.000 1.269 14 K HN 0.750 nan 8.250 nan 0.000 0.500 15 Q N -0.526 119.230 119.800 -0.074 0.000 2.297 15 Q HA 0.366 4.706 4.340 -0.000 0.000 0.267 15 Q C -1.517 174.424 176.000 -0.099 0.000 1.006 15 Q CA -1.243 54.492 55.803 -0.114 0.000 0.896 15 Q CB 1.010 29.622 28.738 -0.210 0.000 1.186 15 Q HN 0.304 nan 8.270 nan 0.000 0.392 16 P HA -0.072 nan 4.420 nan 0.000 0.245 16 P C -0.104 177.126 177.300 -0.116 0.000 1.212 16 P CA 0.658 63.706 63.100 -0.087 0.000 0.774 16 P CB 0.116 31.772 31.700 -0.073 0.000 0.999 17 N N -2.098 116.513 118.700 -0.148 0.000 2.236 17 N HA 0.091 4.831 4.740 -0.000 0.000 0.196 17 N C 0.553 175.902 175.510 -0.267 0.000 1.114 17 N CA 0.147 53.060 53.050 -0.227 0.000 0.859 17 N CB -0.093 38.280 38.487 -0.190 0.000 0.982 17 N HN 0.095 nan 8.380 nan 0.000 0.493 18 M N 0.321 119.848 119.600 -0.122 0.000 2.821 18 M HA 0.507 4.987 4.480 -0.000 0.000 0.304 18 M C -1.307 174.984 176.300 -0.015 0.000 1.233 18 M CA -0.843 54.453 55.300 -0.006 0.000 0.851 18 M CB 2.388 35.045 32.600 0.096 0.000 1.723 18 M HN -0.142 nan 8.290 nan 0.000 0.493 19 I N 2.381 122.974 120.570 0.039 0.000 2.534 19 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 19 I C -1.439 174.700 176.117 0.037 0.000 1.094 19 I CA -0.613 60.699 61.300 0.020 0.000 1.055 19 I CB 1.987 39.998 38.000 0.017 0.000 1.225 19 I HN 0.447 nan 8.210 nan 0.000 0.435 20 L N 6.459 127.688 121.223 0.010 0.000 2.379 20 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 20 L C -0.247 176.629 176.870 0.009 0.000 1.084 20 L CA -0.043 54.800 54.840 0.005 0.000 0.802 20 L CB 1.032 43.079 42.059 -0.019 0.000 1.175 20 L HN 0.511 nan 8.230 nan 0.000 0.448 21 Q N 0.376 120.184 119.800 0.014 0.000 2.391 21 Q HA 0.575 4.915 4.340 -0.000 0.000 0.279 21 Q C -0.026 175.979 176.000 0.009 0.000 1.028 21 Q CA -0.324 55.486 55.803 0.012 0.000 0.836 21 Q CB 2.349 31.102 28.738 0.025 0.000 1.414 21 Q HN 0.840 nan 8.270 nan 0.000 0.397 22 G N 1.947 110.746 108.800 -0.001 0.000 2.575 22 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 22 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 22 G C -0.090 174.808 174.900 -0.003 0.000 1.264 22 G CA 0.345 45.443 45.100 -0.003 0.000 0.935 22 G HN 0.781 nan 8.290 nan 0.000 0.568 23 D N 1.297 121.698 120.400 0.002 0.000 2.378 23 D HA 0.343 4.983 4.640 -0.000 0.000 0.227 23 D C 1.501 177.799 176.300 -0.003 0.000 1.012 23 D CA 1.052 55.052 54.000 0.000 0.000 0.905 23 D CB -0.574 40.229 40.800 0.006 0.000 0.895 23 D HN 1.004 nan 8.370 nan 0.000 0.532 24 A N 1.019 123.837 122.820 -0.004 0.000 2.522 24 A HA 0.413 4.733 4.320 -0.000 0.000 0.256 24 A C 0.382 177.944 177.584 -0.037 0.000 1.086 24 A CA -0.136 51.888 52.037 -0.020 0.000 0.763 24 A CB -0.586 18.404 19.000 -0.016 0.000 1.024 24 A HN 0.324 nan 8.150 nan 0.000 0.502 25 I N -0.474 120.064 120.570 -0.052 0.000 3.279 25 I HA 0.686 4.856 4.170 -0.000 0.000 0.315 25 I C -0.874 175.194 176.117 -0.081 0.000 1.187 25 I CA -1.078 60.189 61.300 -0.055 0.000 0.953 25 I CB 2.145 40.128 38.000 -0.029 0.000 1.279 25 I HN 0.150 nan 8.210 nan 0.000 0.465 26 V N 2.297 122.172 119.914 -0.064 0.000 2.293 26 V HA 0.392 4.511 4.120 -0.000 0.000 0.275 26 V C 0.526 176.619 176.094 -0.003 0.000 1.021 26 V CA -0.181 62.087 62.300 -0.054 0.000 0.815 26 V CB 0.545 32.345 31.823 -0.038 0.000 1.025 26 V HN 1.008 nan 8.190 nan 0.000 0.448 27 T N 1.651 116.213 114.554 0.012 0.000 2.855 27 T HA 0.232 4.582 4.350 -0.000 0.000 0.322 27 T C 1.602 176.327 174.700 0.041 0.000 1.088 27 T CA 0.308 62.425 62.100 0.028 0.000 1.104 27 T CB 0.942 69.833 68.868 0.037 0.000 0.996 27 T HN 0.779 nan 8.240 nan 0.000 0.549 28 S N 1.191 116.911 115.700 0.033 0.000 2.402 28 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 28 S C 2.183 176.810 174.600 0.044 0.000 1.021 28 S CA 1.491 59.711 58.200 0.033 0.000 0.974 28 S CB -1.030 62.184 63.200 0.023 0.000 0.800 28 S HN 1.112 nan 8.310 nan 0.000 0.484 29 S N -0.077 115.651 115.700 0.047 0.000 2.571 29 S HA 0.292 4.762 4.470 -0.000 0.000 0.245 29 S C 1.803 176.450 174.600 0.078 0.000 0.976 29 S CA 1.024 59.256 58.200 0.054 0.000 0.954 29 S CB -0.767 62.462 63.200 0.048 0.000 0.756 29 S HN 1.772 nan 8.310 nan 0.000 0.535 30 G N 0.090 108.948 108.800 0.097 0.000 2.217 30 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.246 30 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.246 30 G C 0.313 175.358 174.900 0.242 0.000 0.990 30 G CA 0.389 45.578 45.100 0.150 0.000 0.627 30 G HN 1.100 nan 8.290 nan 0.000 0.522 31 K N -0.124 120.386 120.400 0.184 0.000 2.336 31 K HA 0.724 5.044 4.320 -0.000 0.000 0.262 31 K C 0.245 176.921 176.600 0.126 0.000 0.992 31 K CA 0.439 56.846 56.287 0.199 0.000 0.927 31 K CB 0.533 33.111 32.500 0.130 0.000 0.956 31 K HN 1.493 nan 8.250 nan 0.000 0.495 32 L N 1.733 122.966 121.223 0.018 0.000 2.297 32 L HA 0.288 4.628 4.340 -0.000 0.000 0.277 32 L C 0.099 176.875 176.870 -0.156 0.000 1.040 32 L CA -0.092 54.563 54.840 -0.308 0.000 0.867 32 L CB 1.147 42.648 42.059 -0.931 0.000 1.244 32 L HN 0.774 nan 8.230 nan 0.000 0.433 33 Q N 3.200 122.950 119.800 -0.083 0.000 2.296 33 Q HA 0.285 4.625 4.340 -0.000 0.000 0.262 33 Q C 0.232 176.209 176.000 -0.038 0.000 0.981 33 Q CA 0.068 55.858 55.803 -0.022 0.000 0.905 33 Q CB 1.108 29.848 28.738 0.002 0.000 1.186 33 Q HN 0.849 nan 8.270 nan 0.000 0.399 34 L N 2.480 123.704 121.223 0.002 0.000 2.638 34 L HA 0.269 4.609 4.340 -0.000 0.000 0.232 34 L C 0.039 176.935 176.870 0.043 0.000 1.099 34 L CA 0.159 55.007 54.840 0.013 0.000 0.883 34 L CB 0.342 42.424 42.059 0.039 0.000 1.136 34 L HN 0.492 nan 8.230 nan 0.000 0.492 35 N N 0.078 118.804 118.700 0.043 0.000 2.319 35 N HA 0.541 5.280 4.740 -0.000 0.000 0.305 35 N C -0.306 175.213 175.510 0.015 0.000 1.103 35 N CA -0.469 52.597 53.050 0.027 0.000 0.815 35 N CB 1.410 39.894 38.487 -0.004 0.000 1.288 35 N HN -0.053 nan 8.380 nan 0.000 0.493 36 K N 0.434 120.840 120.400 0.010 0.000 2.218 36 K HA 0.531 4.851 4.320 -0.000 0.000 0.276 36 K C -0.187 176.419 176.600 0.011 0.000 1.022 36 K CA -0.480 55.813 56.287 0.010 0.000 0.946 36 K CB 0.753 33.257 32.500 0.007 0.000 1.000 36 K HN 0.440 nan 8.250 nan 0.000 0.468 37 V N -1.977 117.949 119.914 0.020 0.000 3.159 37 V HA 0.813 4.933 4.120 -0.000 0.000 0.308 37 V C 0.011 176.124 176.094 0.032 0.000 1.190 37 V CA 0.073 62.391 62.300 0.030 0.000 1.037 37 V CB 1.481 33.336 31.823 0.053 0.000 1.060 37 V HN 1.227 nan 8.190 nan 0.000 0.437 38 D N 0.846 121.269 120.400 0.038 0.000 2.364 38 D HA 0.421 5.061 4.640 -0.000 0.000 0.236 38 D C 1.297 177.619 176.300 0.036 0.000 1.221 38 D CA 0.784 54.805 54.000 0.035 0.000 0.891 38 D CB 0.313 41.137 40.800 0.040 0.000 1.190 38 D HN 1.671 nan 8.370 nan 0.000 0.449 39 E N -1.282 118.935 120.200 0.028 0.000 2.160 39 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 39 E C 2.137 178.755 176.600 0.031 0.000 0.991 39 E CA 1.904 58.319 56.400 0.025 0.000 0.810 39 E CB -1.500 28.211 29.700 0.019 0.000 0.742 39 E HN 0.981 nan 8.360 nan 0.000 0.466 40 N N -0.405 118.318 118.700 0.039 0.000 2.461 40 N HA 0.329 5.069 4.740 -0.000 0.000 0.188 40 N C 1.993 177.548 175.510 0.075 0.000 1.134 40 N CA 1.025 54.105 53.050 0.050 0.000 0.878 40 N CB -0.279 38.240 38.487 0.052 0.000 0.972 40 N HN 1.331 nan 8.380 nan 0.000 0.456 41 G N -1.213 107.633 108.800 0.076 0.000 2.162 41 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 41 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 41 G C 0.416 175.412 174.900 0.159 0.000 0.976 41 G CA 0.586 45.751 45.100 0.108 0.000 0.655 41 G HN 0.704 nan 8.290 nan 0.000 0.533 42 T N 3.894 118.519 114.554 0.119 0.000 2.799 42 T HA 0.449 4.799 4.350 -0.000 0.000 0.296 42 T C -1.643 173.074 174.700 0.029 0.000 0.947 42 T CA -0.178 61.971 62.100 0.082 0.000 1.141 42 T CB 1.374 70.274 68.868 0.053 0.000 0.891 42 T HN 0.238 nan 8.240 nan 0.000 0.533 43 P HA 0.231 nan 4.420 nan 0.000 0.266 43 P C -0.603 176.678 177.300 -0.032 0.000 1.193 43 P CA -0.063 63.013 63.100 -0.040 0.000 0.770 43 P CB 0.253 31.889 31.700 -0.106 0.000 0.836 44 K N 3.277 123.663 120.400 -0.022 0.000 2.449 44 K HA 0.482 4.802 4.320 -0.000 0.000 0.257 44 K C -2.602 173.992 176.600 -0.009 0.000 0.989 44 K CA -2.201 54.079 56.287 -0.011 0.000 0.916 44 K CB -0.294 32.206 32.500 -0.001 0.000 1.136 44 K HN 0.388 nan 8.250 nan 0.000 0.439 45 P HA -0.103 nan 4.420 nan 0.000 0.272 45 P C 0.749 178.065 177.300 0.026 0.000 1.194 45 P CA 1.746 64.843 63.100 -0.005 0.000 0.777 45 P CB 0.258 31.952 31.700 -0.009 0.000 0.814 46 S N -1.043 114.692 115.700 0.057 0.000 3.419 46 S HA -0.238 4.232 4.470 -0.000 0.000 0.350 46 S C 0.678 175.349 174.600 0.119 0.000 1.128 46 S CA 1.135 59.429 58.200 0.156 0.000 0.999 46 S CB -2.179 61.125 63.200 0.174 0.000 0.923 46 S HN 0.746 nan 8.310 nan 0.000 0.522 47 S N -0.469 115.273 115.700 0.070 0.000 2.585 47 S HA 0.803 5.273 4.470 -0.000 0.000 0.273 47 S C -0.228 174.419 174.600 0.078 0.000 1.339 47 S CA 0.321 58.551 58.200 0.049 0.000 1.028 47 S CB 0.907 64.121 63.200 0.024 0.000 0.906 47 S HN 1.422 nan 8.310 nan 0.000 0.528 48 L N 2.772 124.029 121.223 0.057 0.000 2.641 48 L HA 0.703 5.043 4.340 -0.000 0.000 0.261 48 L C -0.582 176.317 176.870 0.048 0.000 0.926 48 L CA -0.130 54.753 54.840 0.071 0.000 0.917 48 L CB 1.368 43.484 42.059 0.094 0.000 1.361 48 L HN 0.843 nan 8.230 nan 0.000 0.417 49 G N 3.699 112.537 108.800 0.063 0.000 2.696 49 G HA2 0.776 4.736 3.960 -0.000 0.000 0.295 49 G HA3 0.776 4.736 3.960 -0.000 0.000 0.295 49 G C -1.827 173.112 174.900 0.066 0.000 1.398 49 G CA -0.679 44.450 45.100 0.048 0.000 0.920 49 G HN 0.601 nan 8.290 nan 0.000 0.492 50 R N -0.731 119.809 120.500 0.066 0.000 2.799 50 R HA 0.844 5.184 4.340 -0.000 0.000 0.270 50 R C -1.225 175.140 176.300 0.107 0.000 1.010 50 R CA -0.911 55.262 56.100 0.122 0.000 0.916 50 R CB 2.671 33.046 30.300 0.125 0.000 1.228 50 R HN 0.967 nan 8.270 nan 0.000 0.469 51 A N 2.037 124.952 122.820 0.158 0.000 2.500 51 A HA 0.463 4.783 4.320 -0.000 0.000 0.291 51 A C -1.456 176.245 177.584 0.196 0.000 1.048 51 A CA -0.646 51.472 52.037 0.135 0.000 0.791 51 A CB 1.086 20.121 19.000 0.059 0.000 1.309 51 A HN 0.402 nan 8.150 nan 0.000 0.397 52 L N 1.079 122.411 121.223 0.183 0.000 2.304 52 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 52 L C -0.679 176.361 176.870 0.282 0.000 1.010 52 L CA -0.828 54.116 54.840 0.173 0.000 0.813 52 L CB 1.855 43.965 42.059 0.085 0.000 1.315 52 L HN 0.859 nan 8.230 nan 0.000 0.445 53 Y N 0.087 120.445 120.300 0.097 0.000 2.342 53 Y HA 0.381 4.931 4.550 -0.000 0.000 0.338 53 Y C 1.115 176.986 175.900 -0.048 0.000 0.965 53 Y CA 0.102 58.208 58.100 0.010 0.000 1.159 53 Y CB 1.447 39.739 38.460 -0.280 0.000 1.157 53 Y HN 0.870 nan 8.280 nan 0.000 0.486 54 S N 3.733 119.123 115.700 -0.515 0.000 2.470 54 S HA -0.285 4.185 4.470 -0.000 0.000 0.255 54 S C 1.321 175.750 174.600 -0.285 0.000 1.058 54 S CA 2.326 60.291 58.200 -0.391 0.000 1.310 54 S CB -1.977 60.995 63.200 -0.380 0.000 1.222 54 S HN 1.129 nan 8.310 nan 0.000 0.431 55 T N 4.307 118.639 114.554 -0.370 0.000 2.923 55 T HA 0.459 4.809 4.350 -0.000 0.000 0.304 55 T C -1.957 172.865 174.700 0.204 0.000 1.044 55 T CA -0.527 61.586 62.100 0.022 0.000 1.141 55 T CB -0.488 68.494 68.868 0.190 0.000 1.023 55 T HN 0.374 nan 8.240 nan 0.000 0.533 56 P HA 0.521 nan 4.420 nan 0.000 0.282 56 P C -0.814 176.747 177.300 0.434 0.000 1.259 56 P CA -0.664 62.605 63.100 0.282 0.000 0.826 56 P CB 0.936 32.800 31.700 0.273 0.000 1.064 57 I N 1.175 121.932 120.570 0.312 0.000 2.362 57 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 57 I C 0.713 176.767 176.117 -0.104 0.000 0.994 57 I CA -0.609 60.769 61.300 0.130 0.000 1.158 57 I CB 0.147 38.165 38.000 0.030 0.000 1.315 57 I HN 0.514 nan 8.210 nan 0.000 0.451 58 H N 6.044 124.673 119.070 -0.735 0.000 3.224 58 H HA 0.128 4.684 4.556 -0.000 0.000 0.265 58 H C 0.894 175.895 175.328 -0.545 0.000 1.461 58 H CA -0.572 54.677 56.048 -1.331 0.000 1.509 58 H CB 0.808 29.588 29.762 -1.637 0.000 1.686 58 H HN 0.437 nan 8.280 nan 0.000 0.514 59 I N 5.131 125.598 120.570 -0.172 0.000 2.286 59 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 59 I C 0.684 176.876 176.117 0.126 0.000 1.115 59 I CA 1.166 62.492 61.300 0.044 0.000 1.392 59 I CB -0.529 37.595 38.000 0.206 0.000 1.065 59 I HN 0.644 nan 8.210 nan 0.000 0.418 60 W N -0.103 121.083 121.300 -0.191 0.000 3.464 60 W HA 0.365 5.025 4.660 -0.000 0.000 0.292 60 W C -1.868 174.589 176.519 -0.104 0.000 1.262 60 W CA -1.416 55.820 57.345 -0.182 0.000 1.202 60 W CB 0.614 30.046 29.460 -0.048 0.000 1.334 60 W HN -0.112 nan 8.180 nan 0.000 0.561 61 D N 1.887 122.331 120.400 0.073 0.000 2.308 61 D HA 0.427 5.067 4.640 -0.000 0.000 0.242 61 D C 0.987 177.431 176.300 0.240 0.000 1.059 61 D CA 0.265 54.292 54.000 0.046 0.000 0.830 61 D CB 2.235 43.051 40.800 0.027 0.000 1.161 61 D HN 0.600 nan 8.370 nan 0.000 0.494 62 K N 2.479 122.930 120.400 0.085 0.000 2.155 62 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 62 K C 1.908 178.624 176.600 0.193 0.000 1.052 62 K CA 1.930 58.389 56.287 0.285 0.000 0.948 62 K CB -1.378 31.234 32.500 0.187 0.000 0.728 62 K HN 0.622 nan 8.250 nan 0.000 0.448 63 E N 0.275 120.548 120.200 0.122 0.000 2.023 63 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 63 E C 2.537 179.197 176.600 0.101 0.000 1.003 63 E CA 2.665 59.125 56.400 0.100 0.000 0.809 63 E CB -1.804 27.944 29.700 0.079 0.000 0.755 63 E HN 0.767 nan 8.360 nan 0.000 0.449 64 T N -1.841 112.775 114.554 0.103 0.000 3.023 64 T HA 0.360 4.710 4.350 -0.000 0.000 0.266 64 T C 2.308 177.070 174.700 0.103 0.000 1.093 64 T CA 2.106 64.258 62.100 0.086 0.000 1.129 64 T CB -0.327 68.581 68.868 0.067 0.000 0.899 64 T HN 1.571 nan 8.240 nan 0.000 0.491 65 G N -0.287 108.610 108.800 0.162 0.000 2.184 65 G HA2 0.118 4.078 3.960 -0.000 0.000 0.264 65 G HA3 0.118 4.078 3.960 -0.000 0.000 0.264 65 G C 0.554 175.540 174.900 0.143 0.000 0.975 65 G CA 0.855 46.053 45.100 0.163 0.000 0.642 65 G HN 1.500 nan 8.290 nan 0.000 0.536 66 S N -0.519 115.262 115.700 0.134 0.000 2.562 66 S HA 0.670 5.139 4.470 -0.000 0.000 0.281 66 S C 0.239 174.926 174.600 0.144 0.000 1.333 66 S CA 0.667 58.923 58.200 0.093 0.000 1.052 66 S CB 1.099 64.323 63.200 0.041 0.000 0.884 66 S HN 1.222 nan 8.310 nan 0.000 0.506 67 V N 1.916 121.894 119.914 0.107 0.000 2.680 67 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 67 V C 0.538 176.717 176.094 0.141 0.000 1.052 67 V CA -0.768 61.622 62.300 0.151 0.000 0.908 67 V CB 1.213 33.108 31.823 0.120 0.000 1.001 67 V HN 1.140 nan 8.190 nan 0.000 0.431 68 A N 3.189 126.118 122.820 0.181 0.000 2.264 68 A HA 0.854 5.174 4.320 -0.000 0.000 0.304 68 A C 0.139 177.896 177.584 0.288 0.000 1.100 68 A CA -0.416 51.725 52.037 0.174 0.000 0.839 68 A CB 0.794 19.879 19.000 0.141 0.000 1.121 68 A HN 0.835 nan 8.150 nan 0.000 0.496 69 S N -0.151 115.646 115.700 0.163 0.000 2.503 69 S HA 0.811 5.281 4.470 -0.000 0.000 0.301 69 S C -0.792 173.836 174.600 0.046 0.000 1.087 69 S CA -0.410 57.822 58.200 0.052 0.000 1.042 69 S CB 0.923 64.051 63.200 -0.120 0.000 1.043 69 S HN 0.868 nan 8.310 nan 0.000 0.489 70 F N -1.091 118.864 119.950 0.008 0.000 2.662 70 F HA 0.984 5.511 4.527 -0.000 0.000 0.312 70 F C -0.736 174.916 175.800 -0.246 0.000 1.113 70 F CA -1.481 56.376 58.000 -0.239 0.000 0.951 70 F CB 0.935 39.792 39.000 -0.238 0.000 1.344 70 F HN 0.753 nan 8.300 nan 0.000 0.462 71 A N 0.869 123.519 122.820 -0.282 0.000 2.572 71 A HA 0.994 5.314 4.320 -0.000 0.000 0.295 71 A C -1.645 175.776 177.584 -0.273 0.000 1.072 71 A CA -0.367 51.552 52.037 -0.196 0.000 0.691 71 A CB 1.401 20.269 19.000 -0.221 0.000 1.291 71 A HN 2.063 nan 8.150 nan 0.000 0.404 72 A N 0.223 123.025 122.820 -0.030 0.000 2.515 72 A HA 0.919 5.239 4.320 -0.000 0.000 0.298 72 A C -0.475 177.147 177.584 0.064 0.000 1.059 72 A CA 0.014 52.109 52.037 0.097 0.000 0.698 72 A CB 1.608 20.871 19.000 0.438 0.000 1.289 72 A HN 1.943 nan 8.150 nan 0.000 0.404 73 S N 0.090 115.890 115.700 0.167 0.000 2.595 73 S HA 0.983 5.453 4.470 -0.000 0.000 0.281 73 S C -1.358 173.472 174.600 0.383 0.000 1.117 73 S CA -0.342 57.903 58.200 0.075 0.000 0.873 73 S CB 1.099 64.290 63.200 -0.014 0.000 1.108 73 S HN 1.852 nan 8.310 nan 0.000 0.477 74 F N 0.390 120.442 119.950 0.171 0.000 2.804 74 F HA 0.515 5.042 4.527 -0.000 0.000 0.320 74 F C -1.981 173.900 175.800 0.135 0.000 1.135 74 F CA -1.170 56.966 58.000 0.226 0.000 0.947 74 F CB 0.430 39.646 39.000 0.361 0.000 1.260 74 F HN 0.408 nan 8.300 nan 0.000 0.447 75 N N 2.689 121.576 118.700 0.312 0.000 2.417 75 N HA 0.577 5.317 4.740 -0.000 0.000 0.274 75 N C -1.268 174.404 175.510 0.271 0.000 0.987 75 N CA -0.428 52.691 53.050 0.115 0.000 0.912 75 N CB 1.904 40.385 38.487 -0.011 0.000 1.177 75 N HN 0.740 nan 8.380 nan 0.000 0.490 76 F N -0.712 119.353 119.950 0.191 0.000 2.613 76 F HA 0.887 5.414 4.527 -0.000 0.000 0.342 76 F C -0.298 175.603 175.800 0.168 0.000 1.066 76 F CA -0.677 57.431 58.000 0.181 0.000 1.002 76 F CB 1.515 40.625 39.000 0.184 0.000 1.319 76 F HN 0.171 nan 8.300 nan 0.000 0.495 77 T N 0.945 115.756 114.554 0.428 0.000 2.816 77 T HA 0.638 4.988 4.350 -0.000 0.000 0.299 77 T C -1.807 173.267 174.700 0.623 0.000 1.230 77 T CA -0.547 61.755 62.100 0.337 0.000 1.007 77 T CB 2.039 71.003 68.868 0.160 0.000 1.289 77 T HN 0.810 nan 8.240 nan 0.000 0.508 78 F N 0.369 120.599 119.950 0.466 0.000 2.596 78 F HA 0.781 5.308 4.527 -0.000 0.000 0.311 78 F C -2.051 173.961 175.800 0.354 0.000 1.116 78 F CA -1.549 56.718 58.000 0.445 0.000 0.957 78 F CB 0.984 40.341 39.000 0.595 0.000 1.250 78 F HN 0.580 nan 8.300 nan 0.000 0.444 79 Y N 3.481 123.984 120.300 0.339 0.000 2.352 79 Y HA 0.826 5.376 4.550 -0.000 0.000 0.339 79 Y C -1.356 174.701 175.900 0.261 0.000 0.992 79 Y CA -1.919 56.304 58.100 0.205 0.000 1.100 79 Y CB 1.637 40.151 38.460 0.091 0.000 1.192 79 Y HN 1.084 nan 8.280 nan 0.000 0.458 80 A N 8.381 130.907 122.820 -0.491 0.000 2.446 80 A HA 0.530 4.850 4.320 -0.000 0.000 0.282 80 A C -2.485 174.787 177.584 -0.520 0.000 1.102 80 A CA -1.530 50.238 52.037 -0.448 0.000 0.737 80 A CB 1.109 20.133 19.000 0.040 0.000 1.212 80 A HN 0.565 nan 8.150 nan 0.000 0.434 81 P HA 0.042 nan 4.420 nan 0.000 0.218 81 P C 0.494 177.767 177.300 -0.045 0.000 1.149 81 P CA 2.105 65.073 63.100 -0.220 0.000 0.817 81 P CB 0.106 31.717 31.700 -0.149 0.000 0.785 82 D N -1.820 118.544 120.400 -0.060 0.000 2.441 82 D HA 0.478 5.118 4.640 -0.000 0.000 0.287 82 D C 1.126 177.427 176.300 0.001 0.000 1.198 82 D CA 0.265 54.259 54.000 -0.010 0.000 0.894 82 D CB -0.888 39.908 40.800 -0.005 0.000 1.070 82 D HN 0.090 nan 8.370 nan 0.000 0.499 83 T N -1.133 113.437 114.554 0.027 0.000 2.984 83 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 83 T C 2.104 176.812 174.700 0.014 0.000 1.163 83 T CA 2.881 65.005 62.100 0.040 0.000 1.103 83 T CB -0.655 68.249 68.868 0.059 0.000 0.798 83 T HN 0.780 nan 8.240 nan 0.000 0.586 84 K N -0.046 120.359 120.400 0.009 0.000 2.168 84 K HA 0.597 4.917 4.320 -0.000 0.000 0.201 84 K C 1.710 178.316 176.600 0.010 0.000 1.049 84 K CA 1.040 57.329 56.287 0.004 0.000 0.974 84 K CB -0.474 32.029 32.500 0.005 0.000 0.792 84 K HN 0.832 nan 8.250 nan 0.000 0.463 85 R N 1.097 121.606 120.500 0.015 0.000 2.369 85 R HA 0.709 5.049 4.340 -0.000 0.000 0.310 85 R C -0.438 175.878 176.300 0.026 0.000 1.141 85 R CA -0.448 55.672 56.100 0.034 0.000 1.116 85 R CB -0.775 29.541 30.300 0.026 0.000 1.135 85 R HN 0.425 nan 8.270 nan 0.000 0.529 86 L N 1.095 122.352 121.223 0.057 0.000 2.330 86 L HA 0.971 5.311 4.340 -0.000 0.000 0.271 86 L C 0.194 177.137 176.870 0.122 0.000 1.013 86 L CA -0.711 54.148 54.840 0.032 0.000 0.816 86 L CB 2.119 44.161 42.059 -0.028 0.000 1.287 86 L HN 0.940 nan 8.230 nan 0.000 0.435 87 A N 1.581 124.426 122.820 0.041 0.000 2.479 87 A HA 0.172 4.492 4.320 -0.000 0.000 0.297 87 A C -0.687 176.925 177.584 0.047 0.000 0.967 87 A CA -0.528 51.541 52.037 0.053 0.000 0.606 87 A CB 0.581 19.496 19.000 -0.141 0.000 1.382 87 A HN 0.685 nan 8.150 nan 0.000 0.457 88 D N -0.670 119.800 120.400 0.115 0.000 2.422 88 D HA 0.422 5.062 4.640 -0.000 0.000 0.218 88 D C 0.796 177.196 176.300 0.166 0.000 1.047 88 D CA 1.897 55.953 54.000 0.093 0.000 0.885 88 D CB 1.215 42.030 40.800 0.025 0.000 1.035 88 D HN 1.580 nan 8.370 nan 0.000 0.502 89 G N 0.332 109.258 108.800 0.211 0.000 2.362 89 G HA2 0.219 4.179 3.960 -0.000 0.000 0.288 89 G HA3 0.219 4.179 3.960 -0.000 0.000 0.288 89 G C -2.126 172.623 174.900 -0.250 0.000 1.305 89 G CA -0.611 44.517 45.100 0.046 0.000 0.910 89 G HN 0.147 nan 8.290 nan 0.000 0.518 90 L N -0.420 120.690 121.223 -0.190 0.000 2.424 90 L HA 0.909 5.249 4.340 -0.000 0.000 0.258 90 L C -0.164 176.763 176.870 0.096 0.000 0.995 90 L CA -0.344 54.371 54.840 -0.208 0.000 0.821 90 L CB 1.971 43.734 42.059 -0.493 0.000 1.383 90 L HN 1.907 nan 8.230 nan 0.000 0.410 91 A N 2.364 125.278 122.820 0.157 0.000 2.566 91 A HA 0.771 5.091 4.320 -0.000 0.000 0.292 91 A C -2.044 175.754 177.584 0.356 0.000 1.112 91 A CA -0.435 51.783 52.037 0.303 0.000 0.707 91 A CB 1.626 20.769 19.000 0.237 0.000 1.302 91 A HN 0.624 nan 8.150 nan 0.000 0.409 92 F N 1.106 121.188 119.950 0.220 0.000 2.546 92 F HA 0.862 5.389 4.527 -0.000 0.000 0.320 92 F C -1.156 174.697 175.800 0.088 0.000 1.076 92 F CA -1.174 56.772 58.000 -0.091 0.000 0.928 92 F CB 1.610 40.535 39.000 -0.125 0.000 1.189 92 F HN 0.828 nan 8.300 nan 0.000 0.465 93 F N 4.024 123.237 119.950 -1.228 0.000 2.773 93 F HA 0.688 5.215 4.527 -0.000 0.000 0.314 93 F C -2.638 172.761 175.800 -0.668 0.000 1.160 93 F CA -1.739 55.871 58.000 -0.649 0.000 0.920 93 F CB 1.026 39.856 39.000 -0.284 0.000 1.323 93 F HN 0.331 nan 8.300 nan 0.000 0.457 94 L N 2.238 123.310 121.223 -0.252 0.000 2.325 94 L HA 0.889 5.229 4.340 -0.000 0.000 0.281 94 L C -0.147 176.770 176.870 0.079 0.000 1.004 94 L CA -0.671 54.047 54.840 -0.202 0.000 0.823 94 L CB 0.599 42.584 42.059 -0.124 0.000 1.236 94 L HN 1.137 nan 8.230 nan 0.000 0.415 95 A N 5.950 128.817 122.820 0.080 0.000 2.486 95 A HA 1.066 5.386 4.320 -0.000 0.000 0.277 95 A C -2.792 174.832 177.584 0.068 0.000 1.282 95 A CA -1.318 50.791 52.037 0.119 0.000 0.784 95 A CB 1.824 20.946 19.000 0.205 0.000 1.350 95 A HN 0.471 nan 8.150 nan 0.000 0.454 96 P HA 0.432 nan 4.420 nan 0.000 0.283 96 P C 0.899 178.229 177.300 0.050 0.000 1.271 96 P CA -0.607 62.532 63.100 0.065 0.000 0.841 96 P CB 0.526 32.260 31.700 0.057 0.000 1.122 97 I N 0.192 120.790 120.570 0.047 0.000 2.113 97 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 97 I C 1.862 177.984 176.117 0.008 0.000 1.057 97 I CA 2.820 64.133 61.300 0.023 0.000 1.314 97 I CB -1.779 36.218 38.000 -0.005 0.000 1.022 97 I HN 0.387 nan 8.210 nan 0.000 0.408 98 D N 0.520 120.921 120.400 0.001 0.000 2.338 98 D HA -0.003 4.637 4.640 -0.000 0.000 0.239 98 D C 1.194 177.492 176.300 -0.003 0.000 1.095 98 D CA 0.609 54.604 54.000 -0.008 0.000 0.888 98 D CB -0.602 40.190 40.800 -0.014 0.000 0.899 98 D HN 0.280 nan 8.370 nan 0.000 0.525 99 T N 0.126 114.688 114.554 0.013 0.000 2.751 99 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 99 T C 0.507 175.208 174.700 0.002 0.000 0.919 99 T CA 0.588 62.693 62.100 0.007 0.000 1.136 99 T CB 0.065 68.951 68.868 0.029 0.000 0.875 99 T HN 0.626 nan 8.240 nan 0.000 0.532 100 K N 5.705 126.090 120.400 -0.026 0.000 2.240 100 K HA 0.785 5.105 4.320 -0.000 0.000 0.237 100 K C -2.683 173.882 176.600 -0.058 0.000 1.027 100 K CA -1.708 54.562 56.287 -0.029 0.000 0.937 100 K CB -0.567 31.915 32.500 -0.030 0.000 1.171 100 K HN 0.476 nan 8.250 nan 0.000 0.479 101 P HA 0.293 nan 4.420 nan 0.000 0.286 101 P C -0.428 176.818 177.300 -0.090 0.000 1.293 101 P CA -0.286 62.767 63.100 -0.079 0.000 0.770 101 P CB 0.582 32.255 31.700 -0.046 0.000 1.206 102 Q N -1.901 117.849 119.800 -0.083 0.000 2.778 102 Q HA 0.244 4.584 4.340 -0.000 0.000 0.395 102 Q C -0.582 175.414 176.000 -0.007 0.000 0.645 102 Q CA -0.417 55.344 55.803 -0.071 0.000 0.925 102 Q CB -0.439 28.230 28.738 -0.114 0.000 1.101 102 Q HN 0.217 nan 8.270 nan 0.000 0.445 103 T N 3.094 117.647 114.554 -0.003 0.000 2.934 103 T HA 0.065 4.415 4.350 -0.000 0.000 0.306 103 T C 0.389 175.225 174.700 0.227 0.000 1.042 103 T CA 0.179 62.322 62.100 0.071 0.000 1.145 103 T CB -0.151 68.602 68.868 -0.191 0.000 0.982 103 T HN 0.419 nan 8.240 nan 0.000 0.544 104 H N 1.629 120.736 119.070 0.062 0.000 2.560 104 H HA 0.681 5.237 4.556 -0.000 0.000 0.266 104 H C 1.360 176.780 175.328 0.154 0.000 1.585 104 H CA -0.412 55.689 56.048 0.087 0.000 1.570 104 H CB -0.775 29.013 29.762 0.044 0.000 1.687 104 H HN 0.771 nan 8.280 nan 0.000 0.837 105 A N -0.591 122.181 122.820 -0.080 0.000 5.264 105 A HA -0.355 3.965 4.320 -0.000 0.000 0.342 105 A C 2.239 179.853 177.584 0.050 0.000 1.706 105 A CA 3.330 55.307 52.037 -0.100 0.000 0.706 105 A CB -2.229 16.598 19.000 -0.288 0.000 1.455 105 A HN 1.380 nan 8.150 nan 0.000 0.402 106 G N -3.352 105.497 108.800 0.082 0.000 2.498 106 G HA2 0.035 3.995 3.960 -0.000 0.000 0.219 106 G HA3 0.035 3.995 3.960 -0.000 0.000 0.219 106 G C 0.984 176.015 174.900 0.219 0.000 1.119 106 G CA 1.685 46.907 45.100 0.202 0.000 0.766 106 G HN 0.708 nan 8.290 nan 0.000 0.552 107 Y N -0.226 120.180 120.300 0.177 0.000 2.461 107 Y HA 0.337 4.887 4.550 -0.000 0.000 0.277 107 Y C 1.434 177.441 175.900 0.178 0.000 1.182 107 Y CA -0.710 57.494 58.100 0.174 0.000 1.276 107 Y CB -0.077 38.454 38.460 0.118 0.000 1.087 107 Y HN 0.018 nan 8.280 nan 0.000 0.519 108 L N -0.215 121.151 121.223 0.238 0.000 3.991 108 L HA -0.368 3.972 4.340 -0.000 0.000 0.437 108 L C 1.510 178.435 176.870 0.092 0.000 1.138 108 L CA 1.007 55.943 54.840 0.161 0.000 0.964 108 L CB -2.059 40.091 42.059 0.152 0.000 1.867 108 L HN 0.483 nan 8.230 nan 0.000 1.028 109 G N -1.722 107.145 108.800 0.113 0.000 2.155 109 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 109 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 109 G C 0.719 175.535 174.900 -0.140 0.000 0.983 109 G CA 0.551 45.660 45.100 0.015 0.000 0.676 109 G HN 0.443 nan 8.290 nan 0.000 0.528 110 L N -2.285 118.855 121.223 -0.138 0.000 2.445 110 L HA 0.441 4.781 4.340 -0.000 0.000 0.207 110 L C 1.259 177.692 176.870 -0.728 0.000 1.053 110 L CA 0.347 54.863 54.840 -0.540 0.000 0.841 110 L CB -0.113 41.563 42.059 -0.638 0.000 1.074 110 L HN 0.127 nan 8.230 nan 0.000 0.479 111 F N 0.398 120.374 119.950 0.044 0.000 2.518 111 F HA 0.466 4.993 4.527 -0.000 0.000 0.338 111 F C 0.711 176.524 175.800 0.021 0.000 1.065 111 F CA -0.739 57.316 58.000 0.091 0.000 1.012 111 F CB 0.435 39.531 39.000 0.160 0.000 1.297 111 F HN -0.115 nan 8.300 nan 0.000 0.489 112 N N -1.069 117.675 118.700 0.073 0.000 2.362 112 N HA 0.493 5.233 4.740 -0.000 0.000 0.298 112 N C 0.538 175.798 175.510 -0.416 0.000 1.048 112 N CA -0.005 52.912 53.050 -0.222 0.000 0.858 112 N CB 0.910 39.317 38.487 -0.133 0.000 1.218 112 N HN 0.801 nan 8.380 nan 0.000 0.488 113 E N -0.687 119.041 120.200 -0.786 0.000 2.339 113 E HA -0.257 4.093 4.350 -0.000 0.000 0.201 113 E C 1.585 178.090 176.600 -0.158 0.000 1.015 113 E CA 2.595 58.643 56.400 -0.586 0.000 0.841 113 E CB -1.471 27.995 29.700 -0.390 0.000 0.754 113 E HN 1.033 nan 8.360 nan 0.000 0.508 114 N N -0.347 118.275 118.700 -0.131 0.000 2.518 114 N HA 0.385 5.125 4.740 -0.000 0.000 0.230 114 N C 1.730 177.230 175.510 -0.017 0.000 1.022 114 N CA 1.372 54.390 53.050 -0.053 0.000 1.172 114 N CB -0.899 37.555 38.487 -0.054 0.000 1.498 114 N HN 0.982 nan 8.380 nan 0.000 0.602 120 V N 0.737 120.673 119.914 0.036 0.000 2.638 120 V HA 0.882 5.002 4.120 -0.000 0.000 0.306 120 V C -0.304 175.868 176.094 0.129 0.000 1.052 120 V CA -0.938 61.368 62.300 0.009 0.000 0.885 120 V CB 2.009 33.680 31.823 -0.254 0.000 0.999 120 V HN 0.670 nan 8.190 nan 0.000 0.424 121 V N 3.725 123.723 119.914 0.141 0.000 2.540 121 V HA 1.003 5.123 4.120 -0.000 0.000 0.302 121 V C 0.090 176.321 176.094 0.228 0.000 1.035 121 V CA 0.076 62.485 62.300 0.181 0.000 0.873 121 V CB 1.687 33.585 31.823 0.125 0.000 0.992 121 V HN 1.173 nan 8.190 nan 0.000 0.428 122 A N 3.965 126.943 122.820 0.264 0.000 2.540 122 A HA 0.849 5.169 4.320 -0.000 0.000 0.291 122 A C -1.785 175.950 177.584 0.253 0.000 1.083 122 A CA -0.506 51.709 52.037 0.298 0.000 0.650 122 A CB 1.679 20.884 19.000 0.341 0.000 1.292 122 A HN 0.632 nan 8.150 nan 0.000 0.435 123 V N 1.839 121.919 119.914 0.277 0.000 2.357 123 V HA 0.476 4.596 4.120 -0.000 0.000 0.284 123 V C -0.276 175.809 176.094 -0.015 0.000 1.018 123 V CA -0.276 62.093 62.300 0.114 0.000 0.841 123 V CB 1.106 33.022 31.823 0.156 0.000 0.991 123 V HN 0.942 nan 8.190 nan 0.000 0.437 124 E N 4.021 124.136 120.200 -0.141 0.000 2.204 124 E HA 0.589 4.939 4.350 -0.000 0.000 0.276 124 E C -1.406 174.916 176.600 -0.463 0.000 0.974 124 E CA -0.691 55.639 56.400 -0.117 0.000 0.815 124 E CB 1.467 31.196 29.700 0.048 0.000 1.119 124 E HN 0.444 nan 8.360 nan 0.000 0.393 125 F N 1.719 121.620 119.950 -0.082 0.000 2.344 125 F HA 0.192 4.719 4.527 -0.000 0.000 0.344 125 F C 0.079 175.911 175.800 0.053 0.000 1.140 125 F CA -0.895 57.002 58.000 -0.173 0.000 1.256 125 F CB 0.433 39.110 39.000 -0.539 0.000 1.573 125 F HN 0.457 nan 8.300 nan 0.000 0.547 126 D N 1.349 121.754 120.400 0.008 0.000 2.346 126 D HA 0.043 4.683 4.640 -0.000 0.000 0.260 126 D C 1.178 177.441 176.300 -0.062 0.000 1.252 126 D CA 0.285 54.211 54.000 -0.124 0.000 0.895 126 D CB 1.197 41.653 40.800 -0.574 0.000 1.097 126 D HN 0.430 nan 8.370 nan 0.000 0.489 127 T N 1.878 116.473 114.554 0.070 0.000 3.043 127 T HA 0.035 4.385 4.350 -0.000 0.000 0.263 127 T C 0.642 175.384 174.700 0.070 0.000 1.094 127 T CA 0.121 62.226 62.100 0.009 0.000 1.127 127 T CB 0.158 69.032 68.868 0.009 0.000 0.905 127 T HN 0.313 nan 8.240 nan 0.000 0.490 128 F N 1.797 121.710 119.950 -0.062 0.000 2.529 128 F HA 0.511 5.037 4.527 -0.000 0.000 0.320 128 F C 0.011 175.761 175.800 -0.083 0.000 1.118 128 F CA -1.687 56.275 58.000 -0.064 0.000 0.915 128 F CB 1.546 40.511 39.000 -0.058 0.000 1.161 128 F HN -0.297 nan 8.300 nan 0.000 0.445 129 R N 5.509 125.435 120.500 -0.956 0.000 2.459 129 R HA 0.158 4.498 4.340 -0.000 0.000 0.301 129 R C -0.100 175.752 176.300 -0.746 0.000 1.286 129 R CA 0.225 55.896 56.100 -0.715 0.000 1.046 129 R CB -0.443 29.521 30.300 -0.560 0.000 1.071 129 R HN 0.853 nan 8.270 nan 0.000 0.512 130 N N -0.348 117.982 118.700 -0.616 0.000 2.318 130 N HA -0.072 4.668 4.740 -0.000 0.000 0.283 130 N C 1.233 176.292 175.510 -0.752 0.000 1.306 130 N CA 0.165 52.725 53.050 -0.817 0.000 0.941 130 N CB 0.302 37.706 38.487 -1.805 0.000 1.059 130 N HN 0.461 nan 8.380 nan 0.000 0.496 131 S N -0.431 114.800 115.700 -0.782 0.000 2.388 131 S HA -0.063 4.407 4.470 -0.000 0.000 0.223 131 S C 1.746 176.201 174.600 -0.241 0.000 1.034 131 S CA 0.650 58.672 58.200 -0.297 0.000 0.963 131 S CB -0.531 62.658 63.200 -0.018 0.000 0.827 131 S HN 0.749 nan 8.310 nan 0.000 0.481 132 W N 1.877 123.141 121.300 -0.060 0.000 2.595 132 W HA 0.395 5.055 4.660 -0.000 0.000 0.257 132 W C -0.225 176.231 176.519 -0.106 0.000 1.267 132 W CA -0.193 57.102 57.345 -0.083 0.000 1.300 132 W CB -0.780 28.617 29.460 -0.105 0.000 1.120 132 W HN -0.010 nan 8.180 nan 0.000 0.618 133 D N 3.097 123.060 120.400 -0.728 0.000 2.399 133 D HA 0.063 4.703 4.640 -0.000 0.000 0.241 133 D C -1.533 174.574 176.300 -0.323 0.000 1.133 133 D CA -1.106 52.622 54.000 -0.454 0.000 0.890 133 D CB 0.744 41.292 40.800 -0.420 0.000 1.201 133 D HN -0.020 nan 8.370 nan 0.000 0.432 134 P HA 0.365 nan 4.420 nan 0.000 0.302 134 P C -2.771 174.416 177.300 -0.189 0.000 1.307 134 P CA -1.307 61.644 63.100 -0.249 0.000 0.754 134 P CB -0.326 31.211 31.700 -0.272 0.000 1.298 135 P HA 0.237 nan 4.420 nan 0.000 0.288 135 P C -0.739 176.554 177.300 -0.011 0.000 1.267 135 P CA 0.136 63.188 63.100 -0.079 0.000 0.815 135 P CB 0.148 31.807 31.700 -0.069 0.000 0.989 136 N N 0.152 118.851 118.700 -0.002 0.000 4.189 136 N HA -0.085 4.655 4.740 -0.000 0.000 0.324 136 N C -2.681 172.932 175.510 0.172 0.000 2.163 136 N CA -0.367 52.708 53.050 0.042 0.000 2.977 136 N CB -1.533 36.975 38.487 0.035 0.000 0.306 136 N HN 0.317 nan 8.380 nan 0.000 0.759 137 P HA -0.071 nan 4.420 nan 0.000 0.261 137 P C -0.054 177.408 177.300 0.270 0.000 1.158 137 P CA 1.028 64.170 63.100 0.070 0.000 0.758 137 P CB 0.180 31.809 31.700 -0.118 0.000 0.763 138 H N 2.040 121.289 119.070 0.297 0.000 3.218 138 H HA 0.675 5.231 4.556 -0.000 0.000 0.303 138 H C -0.547 174.938 175.328 0.261 0.000 1.605 138 H CA -1.092 55.113 56.048 0.263 0.000 1.298 138 H CB 1.147 30.980 29.762 0.117 0.000 1.856 138 H HN 0.182 nan 8.280 nan 0.000 0.656 139 I N -0.127 120.595 120.570 0.252 0.000 2.608 139 I HA 0.570 4.740 4.170 -0.000 0.000 0.295 139 I C -0.146 175.987 176.117 0.026 0.000 1.049 139 I CA -0.782 60.477 61.300 -0.070 0.000 1.063 139 I CB 2.402 40.279 38.000 -0.206 0.000 1.248 139 I HN 0.838 nan 8.210 nan 0.000 0.424 140 G N 5.270 114.027 108.800 -0.072 0.000 2.690 140 G HA2 0.687 4.647 3.960 -0.000 0.000 0.291 140 G HA3 0.687 4.647 3.960 -0.000 0.000 0.291 140 G C -1.393 173.500 174.900 -0.013 0.000 1.403 140 G CA -0.493 44.621 45.100 0.024 0.000 0.864 140 G HN 0.402 nan 8.290 nan 0.000 0.480 141 I N 1.819 122.403 120.570 0.023 0.000 2.330 141 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 141 I C -0.954 175.192 176.117 0.048 0.000 1.001 141 I CA -0.930 60.400 61.300 0.050 0.000 1.193 141 I CB 1.673 39.706 38.000 0.056 0.000 1.345 141 I HN 0.221 nan 8.210 nan 0.000 0.461 142 N N 6.283 125.032 118.700 0.082 0.000 2.417 142 N HA 0.357 5.097 4.740 -0.000 0.000 0.274 142 N C -0.742 174.844 175.510 0.126 0.000 0.987 142 N CA -0.357 52.726 53.050 0.054 0.000 0.912 142 N CB 2.595 41.105 38.487 0.039 0.000 1.177 142 N HN 0.199 nan 8.380 nan 0.000 0.490 143 V N 3.406 123.358 119.914 0.063 0.000 2.284 143 V HA 0.230 4.350 4.120 -0.000 0.000 0.274 143 V C -0.045 176.113 176.094 0.107 0.000 1.023 143 V CA -0.817 61.542 62.300 0.098 0.000 0.808 143 V CB 0.157 32.020 31.823 0.065 0.000 1.035 143 V HN 0.655 nan 8.190 nan 0.000 0.445 144 N N 2.119 120.969 118.700 0.249 0.000 2.721 144 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 144 N C -0.013 175.631 175.510 0.224 0.000 1.072 144 N CA 1.552 54.795 53.050 0.322 0.000 0.710 144 N CB -0.723 37.857 38.487 0.154 0.000 0.993 144 N HN 0.889 nan 8.380 nan 0.000 0.547 145 S N -1.137 114.495 115.700 -0.113 0.000 2.602 145 S HA 0.336 4.806 4.470 -0.000 0.000 0.301 145 S C 0.440 174.242 174.600 -1.331 0.000 1.091 145 S CA -0.708 57.067 58.200 -0.707 0.000 0.895 145 S CB 0.529 63.532 63.200 -0.328 0.000 1.090 145 S HN 0.104 nan 8.310 nan 0.000 0.449 146 I N 3.235 122.819 120.570 -1.643 0.000 2.850 146 I HA 0.079 4.249 4.170 -0.000 0.000 0.266 146 I C 1.448 177.085 176.117 -0.800 0.000 1.257 146 I CA 1.525 62.080 61.300 -1.242 0.000 1.465 146 I CB -0.303 36.965 38.000 -1.220 0.000 1.091 146 I HN 0.769 nan 8.210 nan 0.000 0.467 147 R N 1.049 121.165 120.500 -0.640 0.000 2.205 147 R HA 0.519 4.859 4.340 -0.000 0.000 0.342 147 R C 0.305 176.514 176.300 -0.152 0.000 1.058 147 R CA -0.089 55.852 56.100 -0.266 0.000 0.904 147 R CB -0.919 29.287 30.300 -0.157 0.000 1.089 147 R HN 0.370 nan 8.270 nan 0.000 0.471 148 S N 2.009 117.679 115.700 -0.050 0.000 2.558 148 S HA 0.057 4.527 4.470 -0.000 0.000 0.288 148 S C 1.841 176.426 174.600 -0.025 0.000 1.318 148 S CA 0.177 58.358 58.200 -0.030 0.000 1.056 148 S CB 0.390 63.603 63.200 0.022 0.000 0.853 148 S HN 0.758 nan 8.310 nan 0.000 0.505 149 I N -0.732 119.828 120.570 -0.016 0.000 2.493 149 I HA 0.039 4.209 4.170 -0.000 0.000 0.254 149 I C 0.621 176.737 176.117 -0.002 0.000 1.160 149 I CA 0.796 62.092 61.300 -0.007 0.000 1.445 149 I CB -0.288 37.715 38.000 0.006 0.000 1.086 149 I HN 0.617 nan 8.210 nan 0.000 0.433 150 K N 1.019 121.420 120.400 0.002 0.000 2.578 150 K HA 0.560 4.879 4.320 -0.000 0.000 0.269 150 K C -0.907 175.696 176.600 0.005 0.000 0.941 150 K CA -0.413 55.874 56.287 0.001 0.000 0.847 150 K CB 1.745 34.248 32.500 0.005 0.000 1.397 150 K HN 0.160 nan 8.250 nan 0.000 0.422 151 T N -1.297 113.257 114.554 -0.001 0.000 2.838 151 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 151 T C -0.959 173.763 174.700 0.038 0.000 1.113 151 T CA -0.870 61.240 62.100 0.018 0.000 1.008 151 T CB 1.832 70.675 68.868 -0.041 0.000 1.259 151 T HN 0.722 nan 8.240 nan 0.000 0.520 152 T N 0.544 115.150 114.554 0.088 0.000 3.291 152 T HA 0.534 4.884 4.350 -0.000 0.000 0.344 152 T C -0.193 174.619 174.700 0.185 0.000 1.293 152 T CA -0.100 62.063 62.100 0.104 0.000 1.108 152 T CB 1.197 70.113 68.868 0.080 0.000 1.231 152 T HN 1.373 nan 8.240 nan 0.000 0.474 153 S N 3.617 119.424 115.700 0.177 0.000 2.537 153 S HA 0.147 4.617 4.470 -0.000 0.000 0.280 153 S C -0.379 174.428 174.600 0.345 0.000 1.335 153 S CA -0.087 58.257 58.200 0.240 0.000 1.025 153 S CB 0.099 63.401 63.200 0.171 0.000 0.836 153 S HN 0.840 nan 8.310 nan 0.000 0.523 154 W N 3.119 124.519 121.300 0.167 0.000 2.463 154 W HA 0.416 5.076 4.660 -0.000 0.000 0.316 154 W C -1.289 175.371 176.519 0.235 0.000 1.004 154 W CA -1.638 55.839 57.345 0.220 0.000 1.309 154 W CB 0.441 30.057 29.460 0.260 0.000 1.288 154 W HN 0.719 nan 8.180 nan 0.000 0.423 155 D N 7.354 128.070 120.400 0.527 0.000 2.745 155 D HA -0.017 4.623 4.640 -0.000 0.000 0.229 155 D C 0.801 177.238 176.300 0.229 0.000 1.088 155 D CA 0.194 54.354 54.000 0.266 0.000 1.054 155 D CB -0.051 40.898 40.800 0.247 0.000 1.132 155 D HN 0.573 nan 8.370 nan 0.000 0.464 156 L N -0.925 120.110 121.223 -0.315 0.000 2.482 156 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 156 L C -0.336 176.435 176.870 -0.165 0.000 1.228 156 L CA -0.200 54.376 54.840 -0.440 0.000 0.827 156 L CB 0.661 41.768 42.059 -1.587 0.000 1.099 156 L HN 0.054 nan 8.230 nan 0.000 0.494 157 A N 2.687 125.399 122.820 -0.179 0.000 2.456 157 A HA 0.291 4.610 4.320 -0.000 0.000 0.288 157 A C -0.664 176.705 177.584 -0.359 0.000 1.042 157 A CA -0.677 51.159 52.037 -0.336 0.000 0.738 157 A CB 0.594 19.215 19.000 -0.633 0.000 1.266 157 A HN 0.935 nan 8.150 nan 0.000 0.407 158 N N 2.300 120.902 118.700 -0.163 0.000 2.407 158 N HA -0.067 4.673 4.740 -0.000 0.000 0.250 158 N C 0.730 176.035 175.510 -0.342 0.000 1.236 158 N CA 0.808 53.654 53.050 -0.339 0.000 0.879 158 N CB 0.228 38.782 38.487 0.112 0.000 1.088 158 N HN 0.738 nan 8.380 nan 0.000 0.450 159 N N -0.436 118.017 118.700 -0.412 0.000 2.932 159 N HA -0.233 4.507 4.740 -0.000 0.000 0.227 159 N C -0.636 174.766 175.510 -0.180 0.000 0.854 159 N CA 1.911 54.840 53.050 -0.202 0.000 1.064 159 N CB -1.352 37.076 38.487 -0.100 0.000 1.029 159 N HN 0.812 nan 8.380 nan 0.000 0.619 160 K N 0.852 121.120 120.400 -0.221 0.000 2.237 160 K HA 0.570 4.890 4.320 -0.000 0.000 0.270 160 K C 0.474 177.106 176.600 0.054 0.000 1.015 160 K CA 0.171 56.388 56.287 -0.116 0.000 0.949 160 K CB 0.710 33.083 32.500 -0.211 0.000 0.976 160 K HN 0.152 nan 8.250 nan 0.000 0.472 161 V N 0.774 120.746 119.914 0.098 0.000 2.686 161 V HA 0.626 4.746 4.120 -0.000 0.000 0.295 161 V C 0.496 176.612 176.094 0.037 0.000 1.057 161 V CA -0.270 62.057 62.300 0.044 0.000 1.012 161 V CB 1.334 33.153 31.823 -0.007 0.000 1.006 161 V HN 1.103 nan 8.190 nan 0.000 0.477 162 A N 3.627 126.215 122.820 -0.387 0.000 2.343 162 A HA 0.819 5.139 4.320 -0.000 0.000 0.308 162 A C -0.141 177.076 177.584 -0.611 0.000 1.092 162 A CA -0.574 50.989 52.037 -0.790 0.000 0.751 162 A CB 1.230 19.325 19.000 -1.508 0.000 1.203 162 A HN 0.966 nan 8.150 nan 0.000 0.452 163 K N 1.148 121.299 120.400 -0.415 0.000 2.183 163 K HA 0.704 5.024 4.320 -0.000 0.000 0.274 163 K C -0.829 175.544 176.600 -0.377 0.000 1.009 163 K CA -0.421 55.668 56.287 -0.331 0.000 0.888 163 K CB 1.396 33.782 32.500 -0.192 0.000 1.078 163 K HN 1.003 nan 8.250 nan 0.000 0.459 164 V N 2.479 122.098 119.914 -0.492 0.000 2.680 164 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 164 V C -0.957 174.874 176.094 -0.437 0.000 1.052 164 V CA -0.841 61.157 62.300 -0.504 0.000 0.908 164 V CB 1.532 32.927 31.823 -0.714 0.000 1.001 164 V HN 0.874 nan 8.190 nan 0.000 0.431 165 L N 6.169 127.250 121.223 -0.237 0.000 2.436 165 L HA 0.728 5.068 4.340 -0.000 0.000 0.268 165 L C -1.427 175.391 176.870 -0.087 0.000 0.974 165 L CA 0.001 54.745 54.840 -0.159 0.000 0.826 165 L CB 1.694 43.678 42.059 -0.125 0.000 1.291 165 L HN 0.537 nan 8.230 nan 0.000 0.406 166 I N 3.966 124.498 120.570 -0.063 0.000 2.498 166 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 166 I C -0.657 175.453 176.117 -0.011 0.000 1.032 166 I CA -0.412 60.888 61.300 0.001 0.000 1.073 166 I CB 2.361 40.383 38.000 0.037 0.000 1.251 166 I HN 0.754 nan 8.210 nan 0.000 0.426 167 T N 2.057 116.582 114.554 -0.047 0.000 2.912 167 T HA 0.565 4.915 4.350 -0.000 0.000 0.299 167 T C -1.299 173.258 174.700 -0.240 0.000 1.052 167 T CA -0.818 61.172 62.100 -0.183 0.000 0.996 167 T CB 2.278 71.042 68.868 -0.172 0.000 1.070 167 T HN 0.444 nan 8.240 nan 0.000 0.465 168 Y N 1.789 121.668 120.300 -0.702 0.000 2.331 168 Y HA 0.496 5.046 4.550 -0.000 0.000 0.326 168 Y C -1.341 174.248 175.900 -0.519 0.000 1.020 168 Y CA -1.072 56.610 58.100 -0.697 0.000 1.136 168 Y CB 1.629 39.331 38.460 -1.263 0.000 1.157 168 Y HN 0.824 nan 8.280 nan 0.000 0.444 169 D N 4.947 124.731 120.400 -1.026 0.000 2.428 169 D HA 0.362 5.002 4.640 -0.000 0.000 0.221 169 D C 0.791 176.583 176.300 -0.846 0.000 1.123 169 D CA 0.422 53.992 54.000 -0.717 0.000 0.869 169 D CB 1.605 42.149 40.800 -0.426 0.000 1.032 169 D HN 0.779 nan 8.370 nan 0.000 0.506 170 A N 3.264 125.786 122.820 -0.497 0.000 1.908 170 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 170 A C 2.207 179.694 177.584 -0.161 0.000 1.181 170 A CA 2.246 54.176 52.037 -0.178 0.000 0.627 170 A CB -0.734 18.302 19.000 0.060 0.000 0.818 170 A HN 0.649 nan 8.150 nan 0.000 0.445 171 S N -0.152 115.448 115.700 -0.168 0.000 2.365 171 S HA -0.213 4.256 4.470 -0.000 0.000 0.225 171 S C 1.793 176.316 174.600 -0.128 0.000 1.039 171 S CA 2.327 60.454 58.200 -0.122 0.000 1.033 171 S CB -1.328 61.803 63.200 -0.115 0.000 0.887 171 S HN 0.871 nan 8.310 nan 0.000 0.447 172 T N -2.424 112.019 114.554 -0.184 0.000 3.040 172 T HA 0.361 4.711 4.350 -0.000 0.000 0.250 172 T C 0.596 175.192 174.700 -0.174 0.000 1.058 172 T CA 0.379 62.384 62.100 -0.157 0.000 0.988 172 T CB -0.342 68.431 68.868 -0.159 0.000 0.993 172 T HN 0.491 nan 8.240 nan 0.000 0.519 173 S N 0.447 115.980 115.700 -0.279 0.000 3.711 173 S HA -0.120 4.350 4.470 -0.000 0.000 0.374 173 S C -0.460 174.023 174.600 -0.196 0.000 0.969 173 S CA 0.096 58.163 58.200 -0.222 0.000 1.198 173 S CB -1.958 61.257 63.200 0.025 0.000 0.903 173 S HN 0.641 nan 8.310 nan 0.000 0.493 174 L N 1.043 121.998 121.223 -0.447 0.000 2.342 174 L HA 0.766 5.106 4.340 -0.000 0.000 0.276 174 L C -0.002 176.779 176.870 -0.149 0.000 0.997 174 L CA -0.172 54.547 54.840 -0.202 0.000 0.838 174 L CB 0.875 42.829 42.059 -0.175 0.000 1.224 174 L HN 0.352 nan 8.230 nan 0.000 0.416 175 L N 5.012 126.314 121.223 0.132 0.000 2.349 175 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 175 L C -0.279 176.625 176.870 0.056 0.000 1.115 175 L CA -0.265 54.691 54.840 0.193 0.000 0.820 175 L CB 1.123 43.378 42.059 0.326 0.000 1.135 175 L HN 0.461 nan 8.230 nan 0.000 0.445 176 V N 2.045 121.970 119.914 0.018 0.000 2.638 176 V HA 0.887 5.006 4.120 -0.000 0.000 0.306 176 V C 0.274 176.372 176.094 0.007 0.000 1.052 176 V CA -0.503 61.793 62.300 -0.006 0.000 0.885 176 V CB 1.127 32.922 31.823 -0.048 0.000 0.999 176 V HN 1.572 nan 8.190 nan 0.000 0.424 177 A N 3.297 126.124 122.820 0.010 0.000 2.393 177 A HA 0.948 5.268 4.320 -0.000 0.000 0.306 177 A C -0.301 177.285 177.584 0.003 0.000 1.050 177 A CA -0.501 51.544 52.037 0.014 0.000 0.724 177 A CB 1.851 20.866 19.000 0.026 0.000 1.248 177 A HN 1.129 nan 8.150 nan 0.000 0.424 178 S N 1.599 117.296 115.700 -0.005 0.000 2.557 178 S HA 0.706 5.176 4.470 -0.000 0.000 0.291 178 S C -0.881 173.704 174.600 -0.026 0.000 1.116 178 S CA -0.584 57.609 58.200 -0.011 0.000 0.992 178 S CB 1.209 64.391 63.200 -0.030 0.000 1.028 178 S HN 1.327 nan 8.310 nan 0.000 0.484 179 L N 3.173 124.390 121.223 -0.009 0.000 2.346 179 L HA 0.936 5.276 4.340 -0.000 0.000 0.276 179 L C -1.519 175.296 176.870 -0.092 0.000 1.006 179 L CA -0.685 54.109 54.840 -0.078 0.000 0.817 179 L CB 1.688 43.718 42.059 -0.050 0.000 1.272 179 L HN 0.653 nan 8.230 nan 0.000 0.421 180 V N 4.312 124.113 119.914 -0.188 0.000 2.789 180 V HA 0.427 4.547 4.120 -0.000 0.000 0.311 180 V C -1.429 174.562 176.094 -0.170 0.000 1.073 180 V CA -0.334 61.901 62.300 -0.110 0.000 0.921 180 V CB 2.163 33.944 31.823 -0.070 0.000 1.009 180 V HN 0.634 nan 8.190 nan 0.000 0.426 181 Y N 6.491 126.804 120.300 0.023 0.000 2.919 181 Y HA 0.373 4.923 4.550 -0.000 0.000 0.341 181 Y C -1.662 174.239 175.900 0.002 0.000 1.045 181 Y CA -2.373 55.735 58.100 0.013 0.000 1.218 181 Y CB 1.301 39.799 38.460 0.064 0.000 1.137 181 Y HN 0.504 nan 8.280 nan 0.000 0.577 182 P HA -0.246 nan 4.420 nan 0.000 0.216 182 P C 1.751 179.093 177.300 0.070 0.000 1.150 182 P CA 2.472 65.611 63.100 0.066 0.000 0.843 182 P CB 0.281 31.999 31.700 0.029 0.000 0.787 183 S N 0.134 115.886 115.700 0.086 0.000 2.365 183 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 183 S C 1.872 176.492 174.600 0.033 0.000 1.039 183 S CA 1.553 59.780 58.200 0.046 0.000 1.033 183 S CB -0.916 62.303 63.200 0.031 0.000 0.887 183 S HN 0.189 nan 8.310 nan 0.000 0.447 184 Q N -1.201 118.631 119.800 0.054 0.000 2.282 184 Q HA 0.278 4.618 4.340 -0.000 0.000 0.206 184 Q C 0.989 177.025 176.000 0.060 0.000 0.878 184 Q CA 0.746 56.570 55.803 0.036 0.000 0.944 184 Q CB -0.248 28.498 28.738 0.014 0.000 1.100 184 Q HN 0.828 nan 8.270 nan 0.000 0.509 185 R N 0.840 121.384 120.500 0.073 0.000 3.627 185 R HA -0.167 4.173 4.340 -0.000 0.000 0.281 185 R C 0.513 176.861 176.300 0.079 0.000 1.140 185 R CA 1.516 57.654 56.100 0.063 0.000 0.761 185 R CB -3.338 26.986 30.300 0.039 0.000 1.181 185 R HN 0.607 nan 8.270 nan 0.000 0.472 186 T N -2.653 111.975 114.554 0.124 0.000 2.949 186 T HA 0.846 5.196 4.350 -0.000 0.000 0.287 186 T C 0.219 175.013 174.700 0.157 0.000 1.034 186 T CA 0.354 62.539 62.100 0.142 0.000 1.018 186 T CB 2.065 71.038 68.868 0.175 0.000 1.135 186 T HN 2.037 nan 8.240 nan 0.000 0.532 187 S N 0.870 116.657 115.700 0.146 0.000 2.543 187 S HA 0.587 5.057 4.470 -0.000 0.000 0.274 187 S C -1.740 172.935 174.600 0.125 0.000 1.149 187 S CA -1.145 57.127 58.200 0.121 0.000 0.866 187 S CB 0.726 63.966 63.200 0.066 0.000 1.111 187 S HN 0.936 nan 8.310 nan 0.000 0.457 188 N N 0.854 119.624 118.700 0.117 0.000 2.229 188 N HA 0.769 5.509 4.740 -0.000 0.000 0.298 188 N C -1.583 173.967 175.510 0.066 0.000 1.114 188 N CA -0.845 52.275 53.050 0.117 0.000 0.776 188 N CB 2.013 40.613 38.487 0.188 0.000 1.501 188 N HN 0.717 nan 8.380 nan 0.000 0.474 189 I N 1.575 122.178 120.570 0.056 0.000 2.827 189 I HA 0.519 4.689 4.170 -0.000 0.000 0.298 189 I C -1.894 174.238 176.117 0.026 0.000 1.235 189 I CA -0.674 60.643 61.300 0.029 0.000 1.021 189 I CB 2.131 40.140 38.000 0.015 0.000 1.259 189 I HN 0.428 nan 8.210 nan 0.000 0.427 190 L N 5.675 126.906 121.223 0.012 0.000 2.434 190 L HA 0.696 5.036 4.340 -0.000 0.000 0.260 190 L C -1.007 175.867 176.870 0.006 0.000 0.983 190 L CA -0.104 54.742 54.840 0.010 0.000 0.820 190 L CB 2.039 44.100 42.059 0.002 0.000 1.361 190 L HN 0.683 nan 8.230 nan 0.000 0.410 191 S N 2.109 117.814 115.700 0.007 0.000 2.537 191 S HA 0.938 5.408 4.470 -0.000 0.000 0.270 191 S C -1.589 173.018 174.600 0.011 0.000 1.142 191 S CA -0.603 57.600 58.200 0.005 0.000 0.870 191 S CB 2.373 65.567 63.200 -0.011 0.000 1.112 191 S HN 0.713 nan 8.310 nan 0.000 0.466 192 D N 0.050 120.462 120.400 0.020 0.000 2.742 192 D HA 0.338 4.978 4.640 -0.000 0.000 0.262 192 D C -0.880 175.447 176.300 0.045 0.000 1.240 192 D CA -0.275 53.740 54.000 0.026 0.000 0.752 192 D CB 1.847 42.665 40.800 0.030 0.000 1.290 192 D HN 0.925 nan 8.370 nan 0.000 0.420 193 V N -0.655 119.282 119.914 0.039 0.000 2.732 193 V HA 0.834 4.954 4.120 -0.000 0.000 0.297 193 V C -0.017 176.139 176.094 0.102 0.000 1.060 193 V CA -0.410 61.927 62.300 0.062 0.000 1.038 193 V CB 1.338 33.179 31.823 0.030 0.000 1.003 193 V HN 0.308 nan 8.190 nan 0.000 0.481 194 V N 2.693 122.711 119.914 0.174 0.000 2.655 194 V HA 0.354 4.474 4.120 -0.000 0.000 0.301 194 V C -1.037 175.141 176.094 0.141 0.000 1.082 194 V CA -0.310 62.081 62.300 0.152 0.000 0.899 194 V CB 1.764 33.691 31.823 0.173 0.000 1.014 194 V HN 1.073 nan 8.190 nan 0.000 0.429 195 D N 4.615 125.046 120.400 0.050 0.000 2.468 195 D HA 0.309 4.949 4.640 -0.000 0.000 0.218 195 D C 1.234 177.485 176.300 -0.082 0.000 1.155 195 D CA -0.182 53.818 54.000 -0.001 0.000 0.924 195 D CB 0.797 41.577 40.800 -0.032 0.000 1.029 195 D HN 0.418 nan 8.370 nan 0.000 0.515 196 L N 2.904 124.054 121.223 -0.122 0.000 2.043 196 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 196 L C 2.686 179.340 176.870 -0.360 0.000 1.075 196 L CA 1.852 56.576 54.840 -0.193 0.000 0.752 196 L CB -1.160 40.781 42.059 -0.197 0.000 0.891 196 L HN 0.468 nan 8.230 nan 0.000 0.432 197 K N 0.287 120.341 120.400 -0.577 0.000 2.366 197 K HA -0.206 4.113 4.320 -0.000 0.000 0.202 197 K C 1.633 177.889 176.600 -0.573 0.000 1.045 197 K CA 1.992 57.675 56.287 -1.007 0.000 0.934 197 K CB -1.288 30.753 32.500 -0.764 0.000 0.746 197 K HN 0.669 nan 8.250 nan 0.000 0.470 198 T N -3.887 110.509 114.554 -0.263 0.000 3.393 198 T HA 0.306 4.655 4.350 -0.000 0.000 0.298 198 T C 0.670 175.356 174.700 -0.023 0.000 1.004 198 T CA 0.492 62.531 62.100 -0.102 0.000 0.956 198 T CB -0.108 68.716 68.868 -0.074 0.000 1.182 198 T HN 0.409 nan 8.240 nan 0.000 0.497 199 S N 0.303 115.999 115.700 -0.007 0.000 2.904 199 S HA 0.563 5.033 4.470 -0.000 0.000 0.260 199 S C -0.303 174.350 174.600 0.087 0.000 1.000 199 S CA -0.535 57.691 58.200 0.043 0.000 1.274 199 S CB 0.194 63.416 63.200 0.037 0.000 1.196 199 S HN 0.408 nan 8.310 nan 0.000 0.678 200 L N 0.281 121.591 121.223 0.146 0.000 2.838 200 L HA 0.618 4.958 4.340 -0.000 0.000 0.266 200 L C -3.100 174.020 176.870 0.417 0.000 1.040 200 L CA -1.987 52.985 54.840 0.220 0.000 0.906 200 L CB 1.416 43.585 42.059 0.184 0.000 1.501 200 L HN -0.215 nan 8.230 nan 0.000 0.407 201 P HA 0.281 nan 4.420 nan 0.000 0.281 201 P C 0.468 177.815 177.300 0.078 0.000 1.249 201 P CA -0.197 63.056 63.100 0.256 0.000 0.810 201 P CB 0.814 32.602 31.700 0.147 0.000 1.008 202 E N 0.810 120.753 120.200 -0.429 0.000 2.279 202 E HA -0.204 4.146 4.350 -0.000 0.000 0.205 202 E C -0.114 176.219 176.600 -0.444 0.000 1.028 202 E CA 1.466 57.232 56.400 -1.056 0.000 0.830 202 E CB -0.933 28.184 29.700 -0.970 0.000 0.736 202 E HN 0.561 nan 8.360 nan 0.000 0.478 203 W N -1.800 119.405 121.300 -0.158 0.000 2.844 203 W HA 0.523 5.183 4.660 -0.000 0.000 0.340 203 W C -0.332 176.178 176.519 -0.015 0.000 1.093 203 W CA -0.190 57.119 57.345 -0.060 0.000 1.212 203 W CB 2.251 31.637 29.460 -0.125 0.000 1.422 203 W HN 0.431 nan 8.180 nan 0.000 0.515 204 V N -1.612 118.432 119.914 0.217 0.000 3.202 204 V HA 1.030 5.150 4.120 -0.000 0.000 0.306 204 V C -0.930 175.213 176.094 0.083 0.000 1.283 204 V CA -1.428 60.943 62.300 0.118 0.000 1.065 204 V CB 1.005 32.855 31.823 0.047 0.000 1.079 204 V HN 0.785 nan 8.190 nan 0.000 0.448 205 R N 0.723 121.228 120.500 0.009 0.000 2.750 205 R HA 0.969 5.308 4.340 -0.000 0.000 0.281 205 R C -0.704 175.476 176.300 -0.201 0.000 0.972 205 R CA -0.056 56.022 56.100 -0.037 0.000 0.912 205 R CB 1.429 31.738 30.300 0.015 0.000 1.187 205 R HN 1.871 nan 8.270 nan 0.000 0.464 206 I N -1.408 118.991 120.570 -0.284 0.000 2.910 206 I HA 1.006 5.176 4.170 -0.000 0.000 0.310 206 I C 0.479 176.260 176.117 -0.560 0.000 1.043 206 I CA -0.872 60.063 61.300 -0.608 0.000 1.053 206 I CB 2.709 40.352 38.000 -0.595 0.000 1.242 206 I HN 1.040 nan 8.210 nan 0.000 0.452 207 G N 1.749 109.837 108.800 -1.187 0.000 2.321 207 G HA2 0.461 4.421 3.960 -0.000 0.000 0.296 207 G HA3 0.461 4.421 3.960 -0.000 0.000 0.296 207 G C -1.844 172.245 174.900 -1.351 0.000 1.287 207 G CA -0.833 43.761 45.100 -0.843 0.000 0.846 207 G HN 0.533 nan 8.290 nan 0.000 0.508 208 F N -0.076 119.606 119.950 -0.448 0.000 2.594 208 F HA 0.897 5.424 4.527 -0.000 0.000 0.335 208 F C 0.674 176.623 175.800 0.249 0.000 1.058 208 F CA -0.848 57.072 58.000 -0.135 0.000 0.981 208 F CB 2.361 41.178 39.000 -0.305 0.000 1.289 208 F HN 0.571 nan 8.300 nan 0.000 0.490 209 S N 0.258 116.197 115.700 0.398 0.000 2.536 209 S HA 0.896 5.366 4.470 -0.000 0.000 0.271 209 S C -1.634 173.037 174.600 0.118 0.000 1.134 209 S CA -0.267 58.049 58.200 0.193 0.000 0.897 209 S CB 1.408 64.606 63.200 -0.004 0.000 1.094 209 S HN 1.195 nan 8.310 nan 0.000 0.473 210 A N 1.920 124.807 122.820 0.112 0.000 2.589 210 A HA 0.923 5.243 4.320 -0.000 0.000 0.296 210 A C -1.003 176.720 177.584 0.232 0.000 1.062 210 A CA -0.166 51.958 52.037 0.145 0.000 0.686 210 A CB 1.205 20.309 19.000 0.173 0.000 1.282 210 A HN 1.737 nan 8.150 nan 0.000 0.404 211 A N 1.028 124.023 122.820 0.292 0.000 2.422 211 A HA 0.866 5.186 4.320 -0.000 0.000 0.302 211 A C 0.026 177.744 177.584 0.223 0.000 1.041 211 A CA 0.086 52.258 52.037 0.224 0.000 0.708 211 A CB 0.959 20.057 19.000 0.164 0.000 1.257 211 A HN 1.745 nan 8.150 nan 0.000 0.414 212 T N 0.262 114.874 114.554 0.096 0.000 2.847 212 T HA 0.656 5.006 4.350 -0.000 0.000 0.279 212 T C 0.883 175.576 174.700 -0.012 0.000 0.984 212 T CA 0.037 62.143 62.100 0.011 0.000 0.988 212 T CB 1.150 70.001 68.868 -0.028 0.000 1.040 212 T HN 1.290 nan 8.240 nan 0.000 0.528 213 G N -0.211 108.544 108.800 -0.075 0.000 2.667 213 G HA2 0.382 4.342 3.960 -0.000 0.000 0.250 213 G HA3 0.382 4.342 3.960 -0.000 0.000 0.250 213 G C 0.327 175.168 174.900 -0.098 0.000 1.212 213 G CA -0.619 44.390 45.100 -0.152 0.000 0.874 213 G HN 0.515 nan 8.290 nan 0.000 0.561 214 L N 1.057 122.195 121.223 -0.141 0.000 2.042 214 L HA 0.144 4.484 4.340 -0.000 0.000 0.204 214 L C 3.196 180.035 176.870 -0.052 0.000 1.130 214 L CA 2.280 57.076 54.840 -0.073 0.000 0.779 214 L CB -1.447 40.551 42.059 -0.101 0.000 0.918 214 L HN 0.790 nan 8.230 nan 0.000 0.450 215 D N 0.258 120.615 120.400 -0.071 0.000 2.172 215 D HA -0.129 4.510 4.640 -0.000 0.000 0.196 215 D C 1.059 177.334 176.300 -0.043 0.000 0.999 215 D CA 1.887 55.860 54.000 -0.045 0.000 0.856 215 D CB -0.318 40.456 40.800 -0.043 0.000 0.934 215 D HN 0.324 nan 8.370 nan 0.000 0.453 216 I N -4.980 115.550 120.570 -0.067 0.000 3.206 216 I HA 0.513 4.683 4.170 -0.000 0.000 0.313 216 I C -2.428 173.653 176.117 -0.061 0.000 1.103 216 I CA -1.892 59.375 61.300 -0.055 0.000 0.985 216 I CB 1.617 39.586 38.000 -0.053 0.000 1.240 216 I HN -0.222 nan 8.210 nan 0.000 0.464 217 P HA 0.121 nan 4.420 nan 0.000 0.213 217 P C 1.046 178.293 177.300 -0.088 0.000 1.169 217 P CA 2.497 65.558 63.100 -0.065 0.000 0.885 217 P CB 0.321 31.983 31.700 -0.065 0.000 0.779 218 G N 0.540 109.286 108.800 -0.090 0.000 2.779 218 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.284 218 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.284 218 G C -0.426 174.396 174.900 -0.130 0.000 1.326 218 G CA 0.493 45.538 45.100 -0.091 0.000 0.983 218 G HN 0.713 nan 8.290 nan 0.000 0.555 219 E N 0.787 120.894 120.200 -0.155 0.000 2.321 219 E HA 0.570 4.920 4.350 -0.000 0.000 0.278 219 E C 0.092 176.465 176.600 -0.379 0.000 0.902 219 E CA 0.084 56.383 56.400 -0.169 0.000 0.758 219 E CB 1.467 31.147 29.700 -0.034 0.000 1.213 219 E HN 1.223 nan 8.360 nan 0.000 0.426 220 S N 2.426 118.012 115.700 -0.191 0.000 2.596 220 S HA 0.274 4.744 4.470 -0.000 0.000 0.260 220 S C -0.286 174.199 174.600 -0.190 0.000 1.336 220 S CA -0.253 57.836 58.200 -0.185 0.000 0.993 220 S CB 0.049 63.283 63.200 0.056 0.000 0.923 220 S HN 0.676 nan 8.310 nan 0.000 0.567 221 H N 0.021 119.210 119.070 0.199 0.000 3.162 221 H HA 0.369 4.925 4.556 -0.000 0.000 0.309 221 H C -1.704 173.711 175.328 0.144 0.000 1.156 221 H CA -0.929 55.250 56.048 0.219 0.000 1.586 221 H CB 0.600 30.444 29.762 0.137 0.000 1.740 221 H HN 0.579 nan 8.280 nan 0.000 0.525 222 D N 2.143 122.719 120.400 0.293 0.000 2.248 222 D HA 0.334 4.974 4.640 -0.000 0.000 0.246 222 D C -0.170 176.239 176.300 0.181 0.000 1.027 222 D CA -0.780 53.320 54.000 0.167 0.000 0.853 222 D CB 2.452 43.332 40.800 0.133 0.000 1.243 222 D HN 0.125 nan 8.370 nan 0.000 0.462 223 V N 2.092 122.035 119.914 0.048 0.000 2.435 223 V HA 0.181 4.301 4.120 -0.000 0.000 0.290 223 V C 1.138 177.427 176.094 0.325 0.000 1.030 223 V CA -0.551 61.800 62.300 0.086 0.000 0.881 223 V CB 1.522 33.138 31.823 -0.345 0.000 0.983 223 V HN 0.507 nan 8.190 nan 0.000 0.445 224 L N 3.201 124.636 121.223 0.355 0.000 2.298 224 L HA 0.260 4.600 4.340 -0.000 0.000 0.209 224 L C 0.799 177.852 176.870 0.306 0.000 1.084 224 L CA 0.500 55.551 54.840 0.351 0.000 0.816 224 L CB 0.103 42.288 42.059 0.211 0.000 0.967 224 L HN 0.773 nan 8.230 nan 0.000 0.460 225 S N -2.372 113.514 115.700 0.310 0.000 2.570 225 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 225 S C -2.024 172.835 174.600 0.431 0.000 1.149 225 S CA -0.707 57.614 58.200 0.202 0.000 0.837 225 S CB 2.532 65.836 63.200 0.173 0.000 1.124 225 S HN 0.162 nan 8.310 nan 0.000 0.465 226 W N 0.960 122.328 121.300 0.113 0.000 3.425 226 W HA 0.732 5.392 4.660 -0.000 0.000 0.318 226 W C -1.033 175.402 176.519 -0.140 0.000 1.201 226 W CA -0.039 57.423 57.345 0.195 0.000 1.212 226 W CB 1.225 30.907 29.460 0.370 0.000 1.355 226 W HN 1.397 nan 8.180 nan 0.000 0.515 227 S N 3.815 119.527 115.700 0.020 0.000 2.564 227 S HA 0.887 5.357 4.470 -0.000 0.000 0.274 227 S C -1.896 172.310 174.600 -0.657 0.000 1.124 227 S CA -0.638 57.225 58.200 -0.562 0.000 0.869 227 S CB 2.102 65.132 63.200 -0.282 0.000 1.105 227 S HN 0.774 nan 8.310 nan 0.000 0.472 228 F N 0.756 119.910 119.950 -1.327 0.000 2.703 228 F HA 0.744 5.271 4.527 -0.000 0.000 0.308 228 F C -0.900 174.524 175.800 -0.628 0.000 1.126 228 F CA -0.050 57.432 58.000 -0.863 0.000 0.959 228 F CB 1.142 39.553 39.000 -0.983 0.000 1.297 228 F HN 1.086 nan 8.300 nan 0.000 0.441 229 A N 2.665 124.923 122.820 -0.936 0.000 2.594 229 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 229 A C -1.585 175.661 177.584 -0.563 0.000 1.071 229 A CA -0.471 51.247 52.037 -0.532 0.000 0.685 229 A CB 1.860 20.673 19.000 -0.311 0.000 1.285 229 A HN 0.957 nan 8.150 nan 0.000 0.405 230 S N -0.856 114.745 115.700 -0.165 0.000 2.536 230 S HA 0.748 5.218 4.470 -0.000 0.000 0.271 230 S C -0.525 174.079 174.600 0.006 0.000 1.134 230 S CA 0.304 58.491 58.200 -0.022 0.000 0.897 230 S CB 1.303 64.602 63.200 0.166 0.000 1.094 230 S HN 1.945 nan 8.310 nan 0.000 0.473 231 N N 1.792 120.496 118.700 0.006 0.000 2.296 231 N HA 0.741 5.481 4.740 -0.000 0.000 0.294 231 N C -1.367 174.143 175.510 0.001 0.000 1.033 231 N CA -0.532 52.516 53.050 -0.004 0.000 0.839 231 N CB 1.674 40.148 38.487 -0.022 0.000 1.395 231 N HN 0.555 nan 8.380 nan 0.000 0.479 232 L N 3.231 124.438 121.223 -0.026 0.000 2.377 232 L HA 0.662 5.002 4.340 -0.000 0.000 0.270 232 L C -2.615 174.224 176.870 -0.053 0.000 0.991 232 L CA -1.747 53.055 54.840 -0.063 0.000 0.851 232 L CB 2.213 44.161 42.059 -0.184 0.000 1.218 232 L HN 0.389 nan 8.230 nan 0.000 0.420 233 P HA 0.311 nan 4.420 nan 0.000 0.276 233 P C -0.266 177.027 177.300 -0.011 0.000 1.244 233 P CA 0.065 63.155 63.100 -0.016 0.000 0.801 233 P CB 0.361 32.055 31.700 -0.010 0.000 1.006 234 H N 0.000 119.070 119.070 -0.000 0.000 2.539 234 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 234 H CA 0.000 56.054 56.048 0.010 0.000 1.023 234 H CB 0.000 29.770 29.762 0.014 0.000 1.292 234 H HN 0.000 nan 8.280 nan 0.000 0.496