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 1e06_1_A DATA FIRST_RESID 9 DATA SEQUENCE PFELSGKWIT SYIGSSDLEK IGENAPFQVF MRSIEFDDKE SKVYLNFFSK DATA SEQUENCE ENGIcEEFSL IGTKQEGNTY DVNYAGNNKF VVSYASETAL IISNINVDEE DATA SEQUENCE GDKTIMTGLL GKGTDIEDQD LEKFKEVTRE NGIPEENIVN IIERDDcPA 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.350 177.300 0.083 0.000 1.155 9 P CA 0.000 63.164 63.100 0.107 0.000 0.800 9 P CB 0.000 31.737 31.700 0.062 0.000 0.726 10 F N 1.276 121.238 119.950 0.020 0.000 2.412 10 F HA 0.430 4.951 4.527 -0.011 0.000 0.348 10 F C 1.218 177.054 175.800 0.060 0.000 1.102 10 F CA 0.046 58.067 58.000 0.035 0.000 1.196 10 F CB 1.419 40.427 39.000 0.013 0.000 1.144 10 F HN 0.241 nan 8.300 nan 0.000 0.541 11 E N 3.078 123.395 120.200 0.195 0.000 2.102 11 E HA 0.329 4.672 4.350 -0.012 0.000 0.263 11 E C -0.259 176.542 176.600 0.335 0.000 0.894 11 E CA -0.213 56.310 56.400 0.204 0.000 0.746 11 E CB 0.674 30.443 29.700 0.115 0.000 1.129 11 E HN 0.446 nan 8.360 nan 0.000 0.416 12 L N 1.994 123.439 121.223 0.371 0.000 2.307 12 L HA 0.231 4.564 4.340 -0.012 0.000 0.211 12 L C 0.523 177.881 176.870 0.813 0.000 1.099 12 L CA 0.703 55.861 54.840 0.531 0.000 0.816 12 L CB -0.381 41.791 42.059 0.188 0.000 0.952 12 L HN 0.317 nan 8.230 nan 0.000 0.455 13 S N -0.722 115.339 115.700 0.603 0.000 2.592 13 S HA 0.646 5.109 4.470 -0.012 0.000 0.271 13 S C 0.547 175.323 174.600 0.293 0.000 1.326 13 S CA 0.128 58.616 58.200 0.480 0.000 1.024 13 S CB 1.207 64.604 63.200 0.329 0.000 0.921 13 S HN 0.517 nan 8.310 nan 0.000 0.527 14 G N 1.667 110.578 108.800 0.185 0.000 2.270 14 G HA2 0.006 3.958 3.960 -0.012 0.000 0.268 14 G HA3 0.006 3.958 3.960 -0.012 0.000 0.268 14 G C -1.156 173.660 174.900 -0.140 0.000 1.312 14 G CA -0.941 44.139 45.100 -0.033 0.000 1.050 14 G HN 0.709 nan 8.290 nan 0.000 0.474 15 K N -0.195 120.021 120.400 -0.305 0.000 2.339 15 K HA 0.466 4.779 4.320 -0.012 0.000 0.286 15 K C -1.301 174.999 176.600 -0.499 0.000 1.050 15 K CA -0.356 55.775 56.287 -0.259 0.000 0.956 15 K CB 0.403 32.784 32.500 -0.199 0.000 0.990 15 K HN 0.448 nan 8.250 nan 0.000 0.475 16 W N 5.428 126.761 121.300 0.056 0.000 3.042 16 W HA 0.372 5.026 4.660 -0.010 0.000 0.337 16 W C -0.881 175.674 176.519 0.060 0.000 1.086 16 W CA -0.932 56.448 57.345 0.059 0.000 1.236 16 W CB 1.305 30.800 29.460 0.059 0.000 1.381 16 W HN 0.217 nan 8.180 nan 0.000 0.472 17 I N 2.468 123.215 120.570 0.295 0.000 2.530 17 I HA 0.344 4.507 4.170 -0.012 0.000 0.297 17 I C 0.357 176.576 176.117 0.170 0.000 1.011 17 I CA -0.948 60.468 61.300 0.194 0.000 1.107 17 I CB 1.486 39.554 38.000 0.115 0.000 1.285 17 I HN 0.272 nan 8.210 nan 0.000 0.436 18 T N 4.452 119.089 114.554 0.138 0.000 2.851 18 T HA 0.218 4.561 4.350 -0.012 0.000 0.298 18 T C 1.163 175.871 174.700 0.013 0.000 0.977 18 T CA -0.147 61.997 62.100 0.074 0.000 1.126 18 T CB 1.015 69.927 68.868 0.074 0.000 0.916 18 T HN 0.649 nan 8.240 nan 0.000 0.529 19 S N 1.785 117.452 115.700 -0.055 0.000 2.517 19 S HA 0.238 4.701 4.470 -0.012 0.000 0.228 19 S C -0.347 173.959 174.600 -0.490 0.000 1.060 19 S CA 0.296 58.378 58.200 -0.196 0.000 0.937 19 S CB 0.096 63.290 63.200 -0.011 0.000 0.840 19 S HN 0.696 nan 8.310 nan 0.000 0.546 20 Y N -0.322 119.815 120.300 -0.271 0.000 2.588 20 Y HA 0.668 5.212 4.550 -0.011 0.000 0.343 20 Y C -0.739 174.978 175.900 -0.305 0.000 1.065 20 Y CA -1.055 56.858 58.100 -0.311 0.000 1.038 20 Y CB 1.313 39.458 38.460 -0.526 0.000 1.297 20 Y HN -0.020 nan 8.280 nan 0.000 0.467 21 I N 1.228 121.888 120.570 0.149 0.000 2.607 21 I HA 0.625 4.788 4.170 -0.012 0.000 0.290 21 I C -0.274 176.052 176.117 0.349 0.000 1.129 21 I CA -0.713 60.721 61.300 0.224 0.000 1.042 21 I CB 2.393 40.456 38.000 0.105 0.000 1.242 21 I HN 0.781 nan 8.210 nan 0.000 0.421 22 G N 2.606 111.631 108.800 0.375 0.000 2.420 22 G HA2 0.668 4.621 3.960 -0.012 0.000 0.331 22 G HA3 0.668 4.621 3.960 -0.012 0.000 0.331 22 G C -1.385 173.562 174.900 0.079 0.000 1.168 22 G CA -0.433 44.784 45.100 0.195 0.000 0.936 22 G HN 0.461 nan 8.290 nan 0.000 0.479 23 S N -0.883 114.838 115.700 0.035 0.000 2.536 23 S HA 0.460 4.923 4.470 -0.012 0.000 0.271 23 S C 1.105 175.695 174.600 -0.017 0.000 1.134 23 S CA 0.144 58.341 58.200 -0.004 0.000 0.897 23 S CB 1.593 64.796 63.200 0.004 0.000 1.094 23 S HN 1.178 nan 8.310 nan 0.000 0.473 24 S N 1.823 117.500 115.700 -0.037 0.000 2.522 24 S HA 0.119 4.582 4.470 -0.012 0.000 0.227 24 S C 0.165 174.750 174.600 -0.024 0.000 0.986 24 S CA 0.460 58.639 58.200 -0.034 0.000 0.929 24 S CB -0.143 63.031 63.200 -0.043 0.000 0.769 24 S HN 0.657 nan 8.310 nan 0.000 0.529 25 D N 0.339 120.726 120.400 -0.022 0.000 2.473 25 D HA 0.347 4.980 4.640 -0.012 0.000 0.253 25 D C 0.729 177.034 176.300 0.007 0.000 1.233 25 D CA -0.501 53.493 54.000 -0.009 0.000 0.908 25 D CB 1.073 41.863 40.800 -0.016 0.000 1.170 25 D HN 0.101 nan 8.370 nan 0.000 0.558 26 L N 2.262 123.494 121.223 0.015 0.000 2.261 26 L HA -0.082 4.251 4.340 -0.012 0.000 0.216 26 L C 2.183 179.075 176.870 0.036 0.000 1.114 26 L CA 0.763 55.620 54.840 0.028 0.000 0.777 26 L CB -0.059 42.016 42.059 0.026 0.000 0.910 26 L HN 0.492 nan 8.230 nan 0.000 0.440 27 E N 0.762 120.981 120.200 0.032 0.000 2.204 27 E HA -0.198 4.145 4.350 -0.012 0.000 0.195 27 E C 1.680 178.314 176.600 0.057 0.000 0.990 27 E CA 0.954 57.376 56.400 0.037 0.000 0.821 27 E CB 0.249 29.966 29.700 0.029 0.000 0.750 27 E HN 0.343 nan 8.360 nan 0.000 0.477 28 K N 0.314 120.757 120.400 0.072 0.000 2.418 28 K HA 0.017 4.330 4.320 -0.012 0.000 0.195 28 K C 1.902 178.598 176.600 0.159 0.000 1.035 28 K CA 0.496 56.867 56.287 0.140 0.000 1.003 28 K CB 0.238 32.822 32.500 0.140 0.000 0.793 28 K HN 0.392 nan 8.250 nan 0.000 0.494 29 I N -4.109 116.520 120.570 0.099 0.000 4.050 29 I HA 0.317 4.480 4.170 -0.012 0.000 0.327 29 I C 0.819 176.972 176.117 0.060 0.000 1.473 29 I CA -0.615 60.736 61.300 0.085 0.000 1.124 29 I CB 0.641 38.691 38.000 0.084 0.000 1.129 29 I HN -0.202 nan 8.210 nan 0.000 0.428 30 G N 1.032 109.866 108.800 0.056 0.000 2.546 30 G HA2 0.262 4.215 3.960 -0.012 0.000 0.239 30 G HA3 0.262 4.215 3.960 -0.012 0.000 0.239 30 G C -0.672 174.259 174.900 0.053 0.000 1.476 30 G CA -0.408 44.724 45.100 0.053 0.000 1.064 30 G HN 0.285 nan 8.290 nan 0.000 0.561 31 E N 0.734 120.968 120.200 0.056 0.000 2.417 31 E HA 0.111 4.454 4.350 -0.012 0.000 0.261 31 E C 0.333 176.967 176.600 0.057 0.000 1.000 31 E CA 0.259 56.698 56.400 0.064 0.000 0.919 31 E CB 0.136 29.872 29.700 0.060 0.000 0.955 31 E HN 0.415 nan 8.360 nan 0.000 0.455 32 N N 0.499 119.238 118.700 0.066 0.000 2.708 32 N HA -0.252 4.481 4.740 -0.012 0.000 0.251 32 N C -0.671 174.858 175.510 0.032 0.000 1.123 32 N CA 1.054 54.140 53.050 0.060 0.000 0.739 32 N CB -1.412 37.113 38.487 0.063 0.000 1.113 32 N HN 0.457 nan 8.380 nan 0.000 0.561 33 A N 0.717 123.548 122.820 0.019 0.000 2.304 33 A HA 0.504 4.817 4.320 -0.012 0.000 0.271 33 A C -0.412 177.147 177.584 -0.041 0.000 1.091 33 A CA -0.890 51.152 52.037 0.009 0.000 0.812 33 A CB 0.517 19.541 19.000 0.041 0.000 1.056 33 A HN -0.035 nan 8.150 nan 0.000 0.489 34 P HA -0.121 nan 4.420 nan 0.000 0.219 34 P C 0.485 177.501 177.300 -0.474 0.000 1.146 34 P CA 1.450 64.362 63.100 -0.314 0.000 0.808 34 P CB -0.006 31.411 31.700 -0.471 0.000 0.779 35 F N -0.639 119.300 119.950 -0.017 0.000 2.660 35 F HA 0.254 4.776 4.527 -0.009 0.000 0.302 35 F C 1.527 177.241 175.800 -0.143 0.000 1.103 35 F CA -0.227 57.736 58.000 -0.062 0.000 1.340 35 F CB -0.281 38.693 39.000 -0.043 0.000 1.048 35 F HN -0.107 nan 8.300 nan 0.000 0.551 36 Q N 2.013 121.750 119.800 -0.106 0.000 2.678 36 Q HA 0.289 4.622 4.340 -0.012 0.000 0.222 36 Q C -1.011 174.658 176.000 -0.553 0.000 1.281 36 Q CA -0.190 55.469 55.803 -0.239 0.000 0.994 36 Q CB 0.279 28.903 28.738 -0.190 0.000 1.452 36 Q HN 0.039 nan 8.270 nan 0.000 0.570 37 V N 4.703 124.348 119.914 -0.450 0.000 2.383 37 V HA 0.249 4.362 4.120 -0.012 0.000 0.275 37 V C -0.509 175.385 176.094 -0.333 0.000 1.036 37 V CA -0.449 61.554 62.300 -0.494 0.000 0.889 37 V CB 0.491 31.952 31.823 -0.604 0.000 0.985 37 V HN 0.525 nan 8.190 nan 0.000 0.459 38 F N 5.175 125.193 119.950 0.114 0.000 2.351 38 F HA 0.484 5.004 4.527 -0.011 0.000 0.362 38 F C 0.391 176.324 175.800 0.221 0.000 1.131 38 F CA -1.121 56.966 58.000 0.145 0.000 1.187 38 F CB 0.618 39.726 39.000 0.181 0.000 1.434 38 F HN 0.394 nan 8.300 nan 0.000 0.553 39 M N 3.162 122.919 119.600 0.262 0.000 2.252 39 M HA 0.199 4.672 4.480 -0.012 0.000 0.333 39 M C 1.003 177.476 176.300 0.288 0.000 1.111 39 M CA 0.757 56.204 55.300 0.244 0.000 1.140 39 M CB 0.532 33.211 32.600 0.133 0.000 1.538 39 M HN 0.424 nan 8.290 nan 0.000 0.448 40 R N 0.696 121.362 120.500 0.277 0.000 2.320 40 R HA 0.355 4.688 4.340 -0.012 0.000 0.193 40 R C -0.426 175.976 176.300 0.170 0.000 0.885 40 R CA 0.835 57.070 56.100 0.226 0.000 1.085 40 R CB -0.015 30.432 30.300 0.246 0.000 1.253 40 R HN 0.836 nan 8.270 nan 0.000 0.636 41 S N -0.345 115.462 115.700 0.177 0.000 2.552 41 S HA 0.616 5.079 4.470 -0.012 0.000 0.272 41 S C -0.877 173.822 174.600 0.165 0.000 1.150 41 S CA -0.856 57.442 58.200 0.164 0.000 0.849 41 S CB 1.779 65.030 63.200 0.085 0.000 1.113 41 S HN 0.038 nan 8.310 nan 0.000 0.458 42 I N 1.127 121.824 120.570 0.212 0.000 2.512 42 I HA 0.465 4.628 4.170 -0.012 0.000 0.287 42 I C -1.032 175.061 176.117 -0.039 0.000 1.069 42 I CA -0.399 60.912 61.300 0.018 0.000 1.056 42 I CB 2.266 40.211 38.000 -0.091 0.000 1.229 42 I HN 0.706 nan 8.210 nan 0.000 0.429 43 E N 5.496 125.625 120.200 -0.119 0.000 2.185 43 E HA 0.468 4.811 4.350 -0.012 0.000 0.261 43 E C -1.442 175.132 176.600 -0.045 0.000 0.879 43 E CA -0.477 55.919 56.400 -0.008 0.000 0.756 43 E CB 1.610 31.346 29.700 0.059 0.000 1.152 43 E HN 0.241 nan 8.360 nan 0.000 0.416 44 F N 1.988 122.056 119.950 0.198 0.000 2.411 44 F HA 0.239 4.758 4.527 -0.012 0.000 0.350 44 F C 0.609 176.535 175.800 0.211 0.000 1.114 44 F CA -0.591 57.514 58.000 0.175 0.000 1.135 44 F CB 0.944 40.034 39.000 0.149 0.000 1.120 44 F HN 0.276 nan 8.300 nan 0.000 0.495 45 D N 3.101 123.744 120.400 0.405 0.000 2.460 45 D HA 0.139 4.772 4.640 -0.012 0.000 0.268 45 D C 0.441 176.903 176.300 0.269 0.000 1.153 45 D CA -0.207 53.987 54.000 0.324 0.000 0.929 45 D CB 0.249 41.290 40.800 0.401 0.000 1.015 45 D HN 0.420 nan 8.370 nan 0.000 0.502 46 D N 1.447 121.989 120.400 0.237 0.000 2.218 46 D HA -0.163 4.470 4.640 -0.012 0.000 0.204 46 D C 1.690 178.065 176.300 0.124 0.000 0.976 46 D CA 0.681 54.786 54.000 0.174 0.000 0.853 46 D CB 0.343 41.223 40.800 0.133 0.000 0.939 46 D HN 0.454 nan 8.370 nan 0.000 0.481 47 K N 0.629 121.102 120.400 0.121 0.000 2.057 47 K HA -0.128 4.185 4.320 -0.012 0.000 0.207 47 K C 1.122 177.777 176.600 0.092 0.000 1.049 47 K CA 1.055 57.397 56.287 0.092 0.000 0.931 47 K CB 0.291 32.842 32.500 0.086 0.000 0.714 47 K HN -0.084 nan 8.250 nan 0.000 0.440 48 E N 0.229 120.502 120.200 0.121 0.000 2.476 48 E HA 0.064 4.407 4.350 -0.012 0.000 0.196 48 E C -0.249 176.416 176.600 0.108 0.000 1.029 48 E CA 0.029 56.497 56.400 0.113 0.000 0.896 48 E CB 0.785 30.571 29.700 0.143 0.000 1.012 48 E HN 0.167 nan 8.360 nan 0.000 0.475 49 S N 0.897 116.669 115.700 0.120 0.000 3.614 49 S HA -0.196 4.267 4.470 -0.012 0.000 0.360 49 S C -0.019 174.667 174.600 0.143 0.000 1.023 49 S CA 1.139 59.407 58.200 0.114 0.000 1.114 49 S CB -0.950 62.280 63.200 0.049 0.000 0.907 49 S HN 0.270 nan 8.310 nan 0.000 0.470 50 K N -0.615 119.891 120.400 0.176 0.000 2.433 50 K HA 0.816 5.129 4.320 -0.012 0.000 0.252 50 K C -0.825 175.800 176.600 0.041 0.000 1.015 50 K CA -0.849 55.478 56.287 0.066 0.000 0.860 50 K CB 2.346 34.764 32.500 -0.136 0.000 1.359 50 K HN 0.036 nan 8.250 nan 0.000 0.452 51 V N 1.828 121.607 119.914 -0.225 0.000 2.841 51 V HA 0.506 4.619 4.120 -0.012 0.000 0.310 51 V C -2.017 173.789 176.094 -0.480 0.000 1.090 51 V CA -0.563 61.538 62.300 -0.332 0.000 0.930 51 V CB 1.375 32.843 31.823 -0.592 0.000 1.014 51 V HN 0.618 nan 8.190 nan 0.000 0.425 52 Y N 6.144 126.355 120.300 -0.149 0.000 2.328 52 Y HA 0.706 5.249 4.550 -0.011 0.000 0.337 52 Y C -0.102 175.738 175.900 -0.099 0.000 0.966 52 Y CA -0.770 57.282 58.100 -0.080 0.000 1.136 52 Y CB 1.688 40.117 38.460 -0.052 0.000 1.170 52 Y HN 0.435 nan 8.280 nan 0.000 0.470 53 L N 4.251 125.511 121.223 0.062 0.000 2.333 53 L HA 0.484 4.817 4.340 -0.012 0.000 0.280 53 L C -0.433 176.503 176.870 0.111 0.000 1.004 53 L CA -0.573 54.313 54.840 0.077 0.000 0.820 53 L CB 1.590 43.694 42.059 0.075 0.000 1.247 53 L HN 0.661 nan 8.230 nan 0.000 0.416 54 N N 3.980 122.750 118.700 0.118 0.000 2.372 54 N HA 0.691 5.424 4.740 -0.012 0.000 0.285 54 N C -1.499 174.093 175.510 0.137 0.000 1.008 54 N CA -0.283 52.770 53.050 0.005 0.000 0.880 54 N CB 2.031 40.512 38.487 -0.011 0.000 1.239 54 N HN 0.493 nan 8.380 nan 0.000 0.484 55 F N 0.885 120.792 119.950 -0.072 0.000 2.773 55 F HA 0.602 5.122 4.527 -0.010 0.000 0.314 55 F C -2.123 173.652 175.800 -0.042 0.000 1.160 55 F CA -1.158 56.844 58.000 0.003 0.000 0.920 55 F CB 0.807 39.789 39.000 -0.029 0.000 1.323 55 F HN 0.105 nan 8.300 nan 0.000 0.457 56 F N 0.869 121.086 119.950 0.444 0.000 2.507 56 F HA 0.785 5.305 4.527 -0.012 0.000 0.327 56 F C 0.330 176.416 175.800 0.477 0.000 1.068 56 F CA -0.663 57.579 58.000 0.404 0.000 0.965 56 F CB 2.115 41.339 39.000 0.374 0.000 1.192 56 F HN 0.751 nan 8.300 nan 0.000 0.476 57 S N 1.083 117.156 115.700 0.622 0.000 2.596 57 S HA 0.589 5.052 4.470 -0.012 0.000 0.270 57 S C -1.608 173.218 174.600 0.376 0.000 1.155 57 S CA -0.881 57.528 58.200 0.349 0.000 0.827 57 S CB 1.452 64.874 63.200 0.370 0.000 1.130 57 S HN 0.563 nan 8.310 nan 0.000 0.467 58 K N 1.523 122.069 120.400 0.243 0.000 2.259 58 K HA 0.563 4.876 4.320 -0.012 0.000 0.252 58 K C -1.154 175.543 176.600 0.161 0.000 0.936 58 K CA -0.679 55.748 56.287 0.233 0.000 0.810 58 K CB 1.767 34.416 32.500 0.248 0.000 1.143 58 K HN 0.560 nan 8.250 nan 0.000 0.427 59 E N 2.027 122.314 120.200 0.144 0.000 2.263 59 E HA 0.175 4.518 4.350 -0.012 0.000 0.268 59 E C -0.850 175.800 176.600 0.083 0.000 0.884 59 E CA -0.614 55.848 56.400 0.103 0.000 0.766 59 E CB 1.365 31.129 29.700 0.106 0.000 1.196 59 E HN 0.570 nan 8.360 nan 0.000 0.416 60 N N 1.733 120.473 118.700 0.065 0.000 2.741 60 N HA -0.237 4.496 4.740 -0.012 0.000 0.251 60 N C 0.729 176.273 175.510 0.057 0.000 1.112 60 N CA 1.401 54.483 53.050 0.053 0.000 0.750 60 N CB -1.162 37.351 38.487 0.043 0.000 1.119 60 N HN 1.019 nan 8.380 nan 0.000 0.561 61 G N -0.505 108.339 108.800 0.073 0.000 2.179 61 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.260 61 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.260 61 G C 0.166 175.113 174.900 0.079 0.000 0.977 61 G CA 0.705 45.850 45.100 0.074 0.000 0.641 61 G HN 0.838 nan 8.290 nan 0.000 0.533 62 I N -1.439 119.181 120.570 0.085 0.000 2.460 62 I HA 0.724 4.887 4.170 -0.012 0.000 0.298 62 I C 0.721 176.918 176.117 0.133 0.000 0.989 62 I CA -1.430 59.921 61.300 0.084 0.000 1.173 62 I CB 1.591 39.627 38.000 0.060 0.000 1.338 62 I HN 0.049 nan 8.210 nan 0.000 0.456 63 c N 4.697 123.382 118.600 0.142 0.000 2.648 63 c HA 0.323 4.885 4.570 -0.012 0.000 0.419 63 c C 0.353 174.613 174.090 0.283 0.000 1.352 63 c CA -0.016 56.464 56.329 0.250 0.000 1.816 63 c CB -1.220 41.379 42.510 0.148 0.000 2.598 63 c HN 0.772 nan 8.230 nan 0.000 0.598 64 E N 1.026 121.425 120.200 0.332 0.000 2.266 64 E HA 0.393 4.736 4.350 -0.012 0.000 0.268 64 E C -0.919 175.618 176.600 -0.105 0.000 0.879 64 E CA -0.480 55.959 56.400 0.066 0.000 0.762 64 E CB 2.091 31.767 29.700 -0.041 0.000 1.199 64 E HN 0.697 nan 8.360 nan 0.000 0.422 65 E N 2.309 122.196 120.200 -0.521 0.000 2.191 65 E HA 0.449 4.792 4.350 -0.012 0.000 0.274 65 E C -1.435 174.600 176.600 -0.941 0.000 0.948 65 E CA -0.528 55.336 56.400 -0.895 0.000 0.802 65 E CB 0.848 29.947 29.700 -1.002 0.000 1.137 65 E HN 0.250 nan 8.360 nan 0.000 0.397 66 F N 1.044 120.516 119.950 -0.797 0.000 2.563 66 F HA 0.398 4.918 4.527 -0.010 0.000 0.316 66 F C -0.129 175.238 175.800 -0.722 0.000 1.076 66 F CA -0.743 56.793 58.000 -0.774 0.000 0.921 66 F CB 2.510 40.823 39.000 -1.146 0.000 1.209 66 F HN 0.205 nan 8.300 nan 0.000 0.462 67 S N 3.427 118.987 115.700 -0.233 0.000 2.664 67 S HA 0.597 5.060 4.470 -0.012 0.000 0.262 67 S C -0.672 173.910 174.600 -0.031 0.000 1.229 67 S CA -0.550 57.570 58.200 -0.134 0.000 1.151 67 S CB 0.260 63.405 63.200 -0.092 0.000 1.054 67 S HN 0.384 nan 8.310 nan 0.000 0.483 68 L N 2.849 124.070 121.223 -0.004 0.000 2.365 68 L HA 0.688 5.021 4.340 -0.012 0.000 0.267 68 L C -0.467 176.415 176.870 0.020 0.000 1.033 68 L CA -1.021 53.846 54.840 0.045 0.000 0.802 68 L CB 1.002 43.113 42.059 0.087 0.000 1.267 68 L HN 0.431 nan 8.230 nan 0.000 0.457 69 I N 0.402 120.966 120.570 -0.011 0.000 2.478 69 I HA 0.456 4.619 4.170 -0.012 0.000 0.287 69 I C 0.102 176.179 176.117 -0.068 0.000 1.042 69 I CA -0.313 60.900 61.300 -0.145 0.000 1.067 69 I CB 1.930 39.829 38.000 -0.169 0.000 1.233 69 I HN 0.610 nan 8.210 nan 0.000 0.431 70 G N 2.934 111.689 108.800 -0.074 0.000 2.441 70 G HA2 0.688 4.641 3.960 -0.012 0.000 0.334 70 G HA3 0.688 4.641 3.960 -0.012 0.000 0.334 70 G C -0.523 174.412 174.900 0.057 0.000 1.161 70 G CA -0.447 44.685 45.100 0.054 0.000 0.935 70 G HN 0.521 nan 8.290 nan 0.000 0.488 71 T N -1.515 113.097 114.554 0.096 0.000 2.823 71 T HA 0.514 4.857 4.350 -0.012 0.000 0.279 71 T C -0.094 174.647 174.700 0.068 0.000 0.998 71 T CA -0.847 61.300 62.100 0.078 0.000 0.994 71 T CB 1.976 70.859 68.868 0.025 0.000 0.960 71 T HN 0.494 nan 8.240 nan 0.000 0.448 72 K N 2.393 122.808 120.400 0.024 0.000 2.368 72 K HA 0.195 4.508 4.320 -0.012 0.000 0.282 72 K C 0.026 176.479 176.600 -0.244 0.000 1.035 72 K CA -0.222 55.884 56.287 -0.302 0.000 0.973 72 K CB 0.386 32.750 32.500 -0.226 0.000 0.957 72 K HN 0.585 nan 8.250 nan 0.000 0.474 73 Q N 1.642 121.242 119.800 -0.334 0.000 3.156 73 Q HA 0.234 4.567 4.340 -0.012 0.000 0.301 73 Q C -0.687 175.192 176.000 -0.201 0.000 1.026 73 Q CA -0.806 54.874 55.803 -0.205 0.000 0.827 73 Q CB 0.436 29.078 28.738 -0.161 0.000 1.490 73 Q HN 0.596 nan 8.270 nan 0.000 0.492 74 E N 0.757 120.875 120.200 -0.138 0.000 2.534 74 E HA 0.165 4.508 4.350 -0.012 0.000 0.264 74 E C 0.817 177.337 176.600 -0.133 0.000 0.981 74 E CA 1.296 57.628 56.400 -0.114 0.000 0.948 74 E CB -0.083 29.568 29.700 -0.081 0.000 0.934 74 E HN 0.729 nan 8.360 nan 0.000 0.459 75 G N 4.308 113.040 108.800 -0.113 0.000 2.561 75 G HA2 -0.343 3.610 3.960 -0.012 0.000 0.289 75 G HA3 -0.343 3.610 3.960 -0.012 0.000 0.289 75 G C 0.224 175.032 174.900 -0.154 0.000 1.169 75 G CA 0.318 45.352 45.100 -0.110 0.000 0.980 75 G HN 0.618 nan 8.290 nan 0.000 0.550 76 N N 1.532 120.132 118.700 -0.167 0.000 2.622 76 N HA 0.323 5.055 4.740 -0.012 0.000 0.304 76 N C 0.083 175.425 175.510 -0.280 0.000 1.844 76 N CA 0.630 53.542 53.050 -0.230 0.000 0.886 76 N CB 1.100 39.501 38.487 -0.143 0.000 1.366 76 N HN 0.946 nan 8.380 nan 0.000 0.491 77 T N -1.933 112.410 114.554 -0.351 0.000 2.944 77 T HA 0.581 4.924 4.350 -0.012 0.000 0.284 77 T C -0.634 173.684 174.700 -0.637 0.000 1.010 77 T CA -0.251 61.645 62.100 -0.340 0.000 1.025 77 T CB 1.544 70.291 68.868 -0.200 0.000 1.079 77 T HN 0.012 nan 8.240 nan 0.000 0.516 78 Y N -0.534 119.479 120.300 -0.478 0.000 2.457 78 Y HA 0.456 4.999 4.550 -0.013 0.000 0.343 78 Y C -0.735 174.945 175.900 -0.367 0.000 0.994 78 Y CA -1.113 56.677 58.100 -0.516 0.000 1.031 78 Y CB 2.061 39.950 38.460 -0.952 0.000 1.246 78 Y HN 0.656 nan 8.280 nan 0.000 0.449 79 D N 2.153 122.545 120.400 -0.014 0.000 2.168 79 D HA 0.552 5.185 4.640 -0.012 0.000 0.246 79 D C -1.193 175.181 176.300 0.123 0.000 1.050 79 D CA -0.210 53.819 54.000 0.048 0.000 0.857 79 D CB 2.356 43.170 40.800 0.024 0.000 1.169 79 D HN 0.299 nan 8.370 nan 0.000 0.453 80 V N 2.438 122.462 119.914 0.183 0.000 2.891 80 V HA 0.308 4.421 4.120 -0.012 0.000 0.304 80 V C -1.315 174.900 176.094 0.202 0.000 1.171 80 V CA -0.773 61.650 62.300 0.205 0.000 0.943 80 V CB 2.005 34.007 31.823 0.297 0.000 1.037 80 V HN 0.489 nan 8.190 nan 0.000 0.427 81 N N 4.977 123.779 118.700 0.171 0.000 2.434 81 N HA 0.646 5.379 4.740 -0.012 0.000 0.272 81 N C -1.776 173.883 175.510 0.248 0.000 1.040 81 N CA -0.295 52.856 53.050 0.169 0.000 0.956 81 N CB 1.054 39.610 38.487 0.115 0.000 1.108 81 N HN 0.681 nan 8.380 nan 0.000 0.481 82 Y N 1.778 122.119 120.300 0.067 0.000 2.243 82 Y HA 0.295 4.838 4.550 -0.013 0.000 0.315 82 Y C -0.773 175.132 175.900 0.008 0.000 1.286 82 Y CA -0.685 57.415 58.100 -0.000 0.000 1.230 82 Y CB 0.158 38.599 38.460 -0.031 0.000 1.295 82 Y HN 0.721 nan 8.280 nan 0.000 0.401 83 A N 3.321 125.803 122.820 -0.564 0.000 2.704 83 A HA 0.196 4.508 4.320 -0.012 0.000 0.299 83 A C 1.622 179.170 177.584 -0.060 0.000 1.507 83 A CA 2.238 54.029 52.037 -0.412 0.000 0.776 83 A CB -2.056 16.526 19.000 -0.697 0.000 1.027 83 A HN 2.822 nan 8.150 nan 0.000 0.475 84 G N -1.493 107.298 108.800 -0.014 0.000 2.378 84 G HA2 0.140 4.093 3.960 -0.012 0.000 0.198 84 G HA3 0.140 4.093 3.960 -0.012 0.000 0.198 84 G C -0.699 174.254 174.900 0.089 0.000 1.223 84 G CA -0.081 45.047 45.100 0.046 0.000 1.088 84 G HN 1.368 nan 8.290 nan 0.000 0.530 85 N N 1.288 120.042 118.700 0.091 0.000 2.362 85 N HA 0.605 5.338 4.740 -0.012 0.000 0.298 85 N C -0.824 174.759 175.510 0.121 0.000 1.048 85 N CA -0.833 52.278 53.050 0.101 0.000 0.858 85 N CB 1.326 39.852 38.487 0.064 0.000 1.218 85 N HN 0.575 nan 8.380 nan 0.000 0.488 86 N N 1.412 120.207 118.700 0.158 0.000 2.240 86 N HA 0.369 5.102 4.740 -0.012 0.000 0.302 86 N C -1.284 174.330 175.510 0.173 0.000 1.106 86 N CA -0.585 52.572 53.050 0.179 0.000 0.778 86 N CB 2.389 41.043 38.487 0.278 0.000 1.431 86 N HN 0.345 nan 8.380 nan 0.000 0.479 87 K N 1.631 122.120 120.400 0.148 0.000 2.579 87 K HA 0.360 4.673 4.320 -0.012 0.000 0.250 87 K C -1.228 175.473 176.600 0.167 0.000 0.952 87 K CA -0.532 55.813 56.287 0.096 0.000 0.857 87 K CB 1.297 33.816 32.500 0.031 0.000 1.123 87 K HN 0.503 nan 8.250 nan 0.000 0.433 88 F N 0.034 120.041 119.950 0.095 0.000 2.593 88 F HA 0.810 5.330 4.527 -0.013 0.000 0.320 88 F C -1.115 174.778 175.800 0.155 0.000 1.060 88 F CA -1.344 56.713 58.000 0.095 0.000 0.940 88 F CB 1.287 40.333 39.000 0.077 0.000 1.268 88 F HN 0.127 nan 8.300 nan 0.000 0.475 89 V N 2.519 122.622 119.914 0.315 0.000 2.841 89 V HA 0.556 4.669 4.120 -0.012 0.000 0.310 89 V C -1.392 174.874 176.094 0.288 0.000 1.090 89 V CA -0.862 61.567 62.300 0.215 0.000 0.930 89 V CB 2.351 34.223 31.823 0.081 0.000 1.014 89 V HN 0.837 nan 8.190 nan 0.000 0.425 90 V N 6.541 126.604 119.914 0.249 0.000 2.326 90 V HA 0.163 4.276 4.120 -0.012 0.000 0.249 90 V C 1.420 177.568 176.094 0.090 0.000 1.114 90 V CA 0.641 63.040 62.300 0.165 0.000 1.028 90 V CB 0.178 32.055 31.823 0.091 0.000 1.170 90 V HN 1.045 nan 8.190 nan 0.000 0.494 91 S N 3.259 119.026 115.700 0.111 0.000 2.402 91 S HA -0.063 4.400 4.470 -0.012 0.000 0.229 91 S C 0.258 174.946 174.600 0.146 0.000 1.021 91 S CA 1.210 59.470 58.200 0.100 0.000 0.974 91 S CB -0.082 63.176 63.200 0.097 0.000 0.800 91 S HN 0.761 nan 8.310 nan 0.000 0.484 92 Y N -0.187 120.105 120.300 -0.013 0.000 2.513 92 Y HA 0.583 5.127 4.550 -0.010 0.000 0.340 92 Y C -1.500 174.376 175.900 -0.040 0.000 1.055 92 Y CA -1.103 56.983 58.100 -0.025 0.000 1.020 92 Y CB 1.135 39.600 38.460 0.009 0.000 1.301 92 Y HN -0.055 nan 8.280 nan 0.000 0.453 93 A N 3.814 126.256 122.820 -0.630 0.000 2.437 93 A HA 0.712 5.025 4.320 -0.012 0.000 0.293 93 A C -1.167 176.099 177.584 -0.531 0.000 1.038 93 A CA 0.031 51.795 52.037 -0.455 0.000 0.708 93 A CB 1.011 19.860 19.000 -0.251 0.000 1.251 93 A HN 1.139 nan 8.150 nan 0.000 0.409 94 S N 1.075 116.680 115.700 -0.159 0.000 2.841 94 S HA 0.610 5.073 4.470 -0.012 0.000 0.318 94 S C 0.617 175.469 174.600 0.420 0.000 1.127 94 S CA 0.124 58.446 58.200 0.203 0.000 0.883 94 S CB 0.908 64.175 63.200 0.110 0.000 1.271 94 S HN 0.737 nan 8.310 nan 0.000 0.567 95 E N 0.485 120.834 120.200 0.248 0.000 2.285 95 E HA -0.048 4.295 4.350 -0.012 0.000 0.194 95 E C 1.332 178.035 176.600 0.171 0.000 0.997 95 E CA 1.565 58.009 56.400 0.072 0.000 0.845 95 E CB -0.846 28.799 29.700 -0.092 0.000 0.782 95 E HN 0.806 nan 8.360 nan 0.000 0.491 96 T N -2.414 112.280 114.554 0.233 0.000 3.023 96 T HA 0.639 4.982 4.350 -0.012 0.000 0.253 96 T C 0.601 175.549 174.700 0.413 0.000 1.038 96 T CA 0.092 62.341 62.100 0.248 0.000 0.962 96 T CB 0.637 69.615 68.868 0.182 0.000 1.018 96 T HN 0.326 nan 8.240 nan 0.000 0.521 97 A N 0.386 123.489 122.820 0.472 0.000 2.599 97 A HA 0.774 5.087 4.320 -0.012 0.000 0.290 97 A C -2.317 175.341 177.584 0.123 0.000 1.101 97 A CA -0.802 51.493 52.037 0.431 0.000 0.674 97 A CB 1.215 20.433 19.000 0.365 0.000 1.277 97 A HN 0.194 nan 8.150 nan 0.000 0.419 98 L N 0.441 121.599 121.223 -0.108 0.000 2.431 98 L HA 0.698 5.031 4.340 -0.012 0.000 0.266 98 L C -1.083 175.788 176.870 0.003 0.000 0.978 98 L CA -0.075 54.614 54.840 -0.252 0.000 0.822 98 L CB 1.818 43.381 42.059 -0.827 0.000 1.310 98 L HN 0.625 nan 8.230 nan 0.000 0.409 99 I N 4.684 125.334 120.570 0.133 0.000 2.410 99 I HA 0.447 4.610 4.170 -0.012 0.000 0.286 99 I C -0.796 175.396 176.117 0.126 0.000 1.009 99 I CA -0.521 60.882 61.300 0.171 0.000 1.111 99 I CB 1.582 39.722 38.000 0.232 0.000 1.262 99 I HN 0.275 nan 8.210 nan 0.000 0.443 100 I N 4.494 125.121 120.570 0.096 0.000 2.412 100 I HA 0.387 4.549 4.170 -0.012 0.000 0.296 100 I C 0.103 176.284 176.117 0.107 0.000 0.987 100 I CA -0.387 60.970 61.300 0.095 0.000 1.180 100 I CB 1.707 39.699 38.000 -0.014 0.000 1.340 100 I HN 0.438 nan 8.210 nan 0.000 0.455 101 S N 6.175 121.953 115.700 0.130 0.000 2.478 101 S HA 0.428 4.891 4.470 -0.012 0.000 0.312 101 S C -0.279 174.394 174.600 0.121 0.000 1.094 101 S CA -0.769 57.485 58.200 0.090 0.000 1.081 101 S CB 1.529 64.768 63.200 0.065 0.000 1.007 101 S HN 0.675 nan 8.310 nan 0.000 0.475 102 N N 2.978 121.713 118.700 0.058 0.000 2.225 102 N HA 0.523 5.256 4.740 -0.012 0.000 0.298 102 N C -1.608 173.889 175.510 -0.022 0.000 1.076 102 N CA -0.494 52.594 53.050 0.063 0.000 0.792 102 N CB 1.181 39.673 38.487 0.008 0.000 1.498 102 N HN 0.480 nan 8.380 nan 0.000 0.474 103 I N 2.604 123.175 120.570 0.002 0.000 2.382 103 I HA 0.230 4.393 4.170 -0.012 0.000 0.286 103 I C -0.239 175.849 176.117 -0.048 0.000 1.002 103 I CA -0.742 60.533 61.300 -0.041 0.000 1.135 103 I CB 1.496 39.487 38.000 -0.014 0.000 1.288 103 I HN 0.441 nan 8.210 nan 0.000 0.448 104 N N 6.187 124.810 118.700 -0.128 0.000 2.399 104 N HA 0.468 5.201 4.740 -0.012 0.000 0.295 104 N C -1.571 173.906 175.510 -0.054 0.000 1.048 104 N CA -0.339 52.647 53.050 -0.108 0.000 0.886 104 N CB 2.370 40.660 38.487 -0.328 0.000 1.185 104 N HN 0.257 nan 8.380 nan 0.000 0.487 105 V N 3.806 123.721 119.914 0.001 0.000 2.349 105 V HA 0.123 4.235 4.120 -0.012 0.000 0.284 105 V C -0.116 175.994 176.094 0.026 0.000 1.014 105 V CA -0.866 61.437 62.300 0.005 0.000 0.826 105 V CB 1.043 32.871 31.823 0.009 0.000 1.009 105 V HN 0.795 nan 8.190 nan 0.000 0.431 106 D N 3.152 123.566 120.400 0.024 0.000 2.414 106 D HA 0.091 4.723 4.640 -0.012 0.000 0.259 106 D C 0.947 177.257 176.300 0.018 0.000 1.269 106 D CA -0.472 53.548 54.000 0.033 0.000 1.028 106 D CB 0.921 41.744 40.800 0.039 0.000 1.093 106 D HN 0.388 nan 8.370 nan 0.000 0.545 107 E N -0.900 119.306 120.200 0.010 0.000 2.209 107 E HA -0.145 4.198 4.350 -0.012 0.000 0.196 107 E C 1.434 178.037 176.600 0.005 0.000 0.993 107 E CA 1.088 57.490 56.400 0.004 0.000 0.819 107 E CB -0.012 29.686 29.700 -0.004 0.000 0.745 107 E HN 0.403 nan 8.360 nan 0.000 0.477 108 E N -0.877 119.327 120.200 0.005 0.000 2.435 108 E HA 0.046 4.389 4.350 -0.012 0.000 0.195 108 E C 1.138 177.740 176.600 0.003 0.000 1.029 108 E CA 0.728 57.131 56.400 0.004 0.000 0.865 108 E CB 0.562 30.265 29.700 0.004 0.000 0.833 108 E HN 0.344 nan 8.360 nan 0.000 0.510 109 G N 1.932 110.735 108.800 0.004 0.000 2.141 109 G HA2 -0.182 3.771 3.960 -0.012 0.000 0.231 109 G HA3 -0.182 3.771 3.960 -0.012 0.000 0.231 109 G C -0.324 174.576 174.900 -0.001 0.000 0.984 109 G CA 0.024 45.125 45.100 0.003 0.000 0.660 109 G HN 0.140 nan 8.290 nan 0.000 0.525 110 D N 0.572 120.971 120.400 -0.001 0.000 2.264 110 D HA 0.421 5.054 4.640 -0.012 0.000 0.250 110 D C 0.389 176.680 176.300 -0.014 0.000 1.113 110 D CA 0.120 54.117 54.000 -0.006 0.000 0.871 110 D CB 1.450 42.248 40.800 -0.004 0.000 1.167 110 D HN 0.366 nan 8.370 nan 0.000 0.447 111 K N 1.026 121.413 120.400 -0.021 0.000 2.183 111 K HA 0.410 4.723 4.320 -0.012 0.000 0.274 111 K C -0.999 175.571 176.600 -0.050 0.000 1.009 111 K CA -0.322 55.944 56.287 -0.034 0.000 0.888 111 K CB 0.795 33.278 32.500 -0.028 0.000 1.078 111 K HN 0.244 nan 8.250 nan 0.000 0.459 112 T N 4.450 118.955 114.554 -0.081 0.000 2.879 112 T HA 0.292 4.635 4.350 -0.012 0.000 0.290 112 T C -1.021 173.600 174.700 -0.131 0.000 0.993 112 T CA -0.646 61.390 62.100 -0.107 0.000 0.975 112 T CB 0.932 69.713 68.868 -0.145 0.000 0.981 112 T HN 0.562 nan 8.240 nan 0.000 0.439 113 I N 3.872 124.383 120.570 -0.100 0.000 2.353 113 I HA 0.697 4.860 4.170 -0.012 0.000 0.293 113 I C -0.822 175.235 176.117 -0.099 0.000 0.992 113 I CA -0.493 60.753 61.300 -0.090 0.000 1.268 113 I CB 0.495 38.459 38.000 -0.060 0.000 1.387 113 I HN 0.685 nan 8.210 nan 0.000 0.478 114 M N 5.816 125.355 119.600 -0.102 0.000 2.593 114 M HA 0.583 5.056 4.480 -0.012 0.000 0.290 114 M C -0.776 175.515 176.300 -0.014 0.000 1.244 114 M CA -0.629 54.627 55.300 -0.074 0.000 0.857 114 M CB 2.619 35.133 32.600 -0.144 0.000 1.738 114 M HN 0.662 nan 8.290 nan 0.000 0.461 115 T N -1.508 113.083 114.554 0.060 0.000 2.906 115 T HA 0.931 5.274 4.350 -0.012 0.000 0.295 115 T C -0.545 174.353 174.700 0.329 0.000 1.061 115 T CA -0.875 61.322 62.100 0.161 0.000 1.000 115 T CB 2.093 71.016 68.868 0.092 0.000 1.103 115 T HN 0.911 nan 8.240 nan 0.000 0.486 116 G N 0.909 109.890 108.800 0.302 0.000 2.731 116 G HA2 0.563 4.516 3.960 -0.012 0.000 0.298 116 G HA3 0.563 4.516 3.960 -0.012 0.000 0.298 116 G C -1.890 173.028 174.900 0.031 0.000 1.424 116 G CA -0.801 44.381 45.100 0.136 0.000 1.029 116 G HN 0.850 nan 8.290 nan 0.000 0.518 117 L N 2.463 123.524 121.223 -0.271 0.000 2.272 117 L HA 0.747 5.080 4.340 -0.012 0.000 0.289 117 L C -0.622 176.217 176.870 -0.053 0.000 1.032 117 L CA -0.697 54.024 54.840 -0.199 0.000 0.810 117 L CB 0.898 42.682 42.059 -0.459 0.000 1.205 117 L HN 0.403 nan 8.230 nan 0.000 0.422 118 L N 4.837 126.082 121.223 0.035 0.000 2.342 118 L HA 0.945 5.278 4.340 -0.012 0.000 0.271 118 L C 0.381 177.454 176.870 0.337 0.000 1.008 118 L CA -0.616 54.313 54.840 0.148 0.000 0.818 118 L CB 1.772 43.881 42.059 0.083 0.000 1.296 118 L HN 0.743 nan 8.230 nan 0.000 0.427 119 G N 0.396 109.449 108.800 0.423 0.000 2.866 119 G HA2 0.421 4.374 3.960 -0.012 0.000 0.289 119 G HA3 0.421 4.374 3.960 -0.012 0.000 0.289 119 G C -0.372 174.687 174.900 0.265 0.000 1.396 119 G CA -0.402 44.945 45.100 0.412 0.000 0.848 119 G HN 0.430 nan 8.290 nan 0.000 0.515 120 K N -0.608 119.831 120.400 0.066 0.000 2.487 120 K HA 0.412 4.725 4.320 -0.012 0.000 0.192 120 K C 0.628 177.202 176.600 -0.044 0.000 1.027 120 K CA 0.824 57.044 56.287 -0.110 0.000 1.054 120 K CB 0.268 32.677 32.500 -0.152 0.000 0.824 120 K HN 1.256 nan 8.250 nan 0.000 0.510 121 G N -0.180 108.631 108.800 0.018 0.000 2.952 121 G HA2 -0.008 3.945 3.960 -0.012 0.000 0.431 121 G HA3 -0.008 3.945 3.960 -0.012 0.000 0.431 121 G C 0.371 175.276 174.900 0.009 0.000 1.325 121 G CA 0.246 45.351 45.100 0.008 0.000 1.146 121 G HN 0.221 nan 8.290 nan 0.000 0.581 122 T N -0.954 113.604 114.554 0.006 0.000 10.083 122 T HA -0.395 3.948 4.350 -0.012 0.000 0.418 122 T C 0.518 175.225 174.700 0.011 0.000 1.448 122 T CA 2.582 64.679 62.100 -0.005 0.000 2.445 122 T CB -1.234 67.619 68.868 -0.025 0.000 2.948 122 T HN 1.225 nan 8.240 nan 0.000 1.154 123 D N 1.863 122.277 120.400 0.023 0.000 2.468 123 D HA 0.425 5.058 4.640 -0.012 0.000 0.218 123 D C -0.161 176.176 176.300 0.062 0.000 1.155 123 D CA -0.519 53.502 54.000 0.036 0.000 0.924 123 D CB 0.089 40.905 40.800 0.026 0.000 1.029 123 D HN 0.419 nan 8.370 nan 0.000 0.515 124 I N 2.880 123.499 120.570 0.082 0.000 2.618 124 I HA -0.045 4.118 4.170 -0.012 0.000 0.284 124 I C 0.811 176.988 176.117 0.101 0.000 1.146 124 I CA 0.127 61.496 61.300 0.115 0.000 1.425 124 I CB 0.697 38.804 38.000 0.179 0.000 1.383 124 I HN 0.258 nan 8.210 nan 0.000 0.562 125 E N 3.839 124.104 120.200 0.108 0.000 2.167 125 E HA 0.084 4.427 4.350 -0.012 0.000 0.284 125 E C 0.571 177.223 176.600 0.087 0.000 1.016 125 E CA -0.018 56.439 56.400 0.095 0.000 0.817 125 E CB 0.816 30.583 29.700 0.112 0.000 1.080 125 E HN 0.546 nan 8.360 nan 0.000 0.397 126 D N 3.119 123.559 120.400 0.067 0.000 2.182 126 D HA -0.236 4.397 4.640 -0.012 0.000 0.201 126 D C 1.447 177.772 176.300 0.042 0.000 0.986 126 D CA 1.463 55.491 54.000 0.047 0.000 0.847 126 D CB 0.278 41.099 40.800 0.036 0.000 0.942 126 D HN 0.627 nan 8.370 nan 0.000 0.467 127 Q N -0.318 119.518 119.800 0.059 0.000 2.124 127 Q HA -0.164 4.169 4.340 -0.012 0.000 0.202 127 Q C 1.170 177.203 176.000 0.056 0.000 0.977 127 Q CA 1.560 57.400 55.803 0.061 0.000 0.850 127 Q CB 0.129 28.920 28.738 0.089 0.000 0.901 127 Q HN 0.335 nan 8.270 nan 0.000 0.429 128 D N 0.347 120.803 120.400 0.094 0.000 2.149 128 D HA -0.123 4.510 4.640 -0.012 0.000 0.201 128 D C 1.897 178.219 176.300 0.036 0.000 0.972 128 D CA 0.566 54.624 54.000 0.098 0.000 0.835 128 D CB -0.100 40.817 40.800 0.196 0.000 0.966 128 D HN 0.287 nan 8.370 nan 0.000 0.476 129 L N 1.104 122.353 121.223 0.043 0.000 2.083 129 L HA -0.161 4.172 4.340 -0.012 0.000 0.209 129 L C 2.238 179.119 176.870 0.018 0.000 1.083 129 L CA 1.197 56.047 54.840 0.016 0.000 0.752 129 L CB 0.008 42.043 42.059 -0.040 0.000 0.899 129 L HN -0.064 nan 8.230 nan 0.000 0.433 130 E N -0.038 120.151 120.200 -0.017 0.000 2.106 130 E HA -0.189 4.154 4.350 -0.012 0.000 0.192 130 E C 2.099 178.649 176.600 -0.084 0.000 0.984 130 E CA 0.821 57.194 56.400 -0.044 0.000 0.806 130 E CB -0.082 29.597 29.700 -0.036 0.000 0.750 130 E HN 0.376 nan 8.360 nan 0.000 0.458 131 K N 0.311 120.633 120.400 -0.130 0.000 2.097 131 K HA -0.091 4.222 4.320 -0.012 0.000 0.205 131 K C 2.065 178.552 176.600 -0.188 0.000 1.050 131 K CA 0.467 56.604 56.287 -0.250 0.000 0.938 131 K CB -0.502 31.642 32.500 -0.592 0.000 0.718 131 K HN 0.153 nan 8.250 nan 0.000 0.442 132 F N 2.534 122.352 119.950 -0.221 0.000 2.113 132 F HA -0.149 4.374 4.527 -0.007 0.000 0.297 132 F C 1.972 177.696 175.800 -0.126 0.000 1.103 132 F CA 1.530 59.441 58.000 -0.149 0.000 1.248 132 F CB -0.042 38.895 39.000 -0.107 0.000 0.999 132 F HN -0.138 nan 8.300 nan 0.000 0.475 133 K N 0.177 120.407 120.400 -0.284 0.000 2.097 133 K HA -0.186 4.127 4.320 -0.012 0.000 0.206 133 K C 1.955 178.374 176.600 -0.301 0.000 1.049 133 K CA 1.920 57.995 56.287 -0.353 0.000 0.933 133 K CB -0.253 32.154 32.500 -0.154 0.000 0.717 133 K HN 0.427 nan 8.250 nan 0.000 0.442 134 E N 0.257 120.325 120.200 -0.220 0.000 2.072 134 E HA -0.143 4.200 4.350 -0.012 0.000 0.191 134 E C 2.016 178.503 176.600 -0.188 0.000 0.985 134 E CA 1.061 57.358 56.400 -0.171 0.000 0.801 134 E CB 0.043 29.663 29.700 -0.134 0.000 0.750 134 E HN 0.004 nan 8.360 nan 0.000 0.452 135 V N 1.088 120.867 119.914 -0.224 0.000 2.358 135 V HA -0.247 3.866 4.120 -0.012 0.000 0.246 135 V C 2.255 178.207 176.094 -0.237 0.000 1.047 135 V CA 2.110 64.295 62.300 -0.191 0.000 1.035 135 V CB -0.677 31.055 31.823 -0.152 0.000 0.658 135 V HN 0.345 nan 8.190 nan 0.000 0.452 136 T N -0.195 114.117 114.554 -0.403 0.000 2.684 136 T HA -0.258 4.085 4.350 -0.012 0.000 0.267 136 T C 2.040 176.598 174.700 -0.236 0.000 1.036 136 T CA 1.953 63.815 62.100 -0.396 0.000 1.148 136 T CB -0.292 68.179 68.868 -0.663 0.000 0.863 136 T HN 0.419 nan 8.240 nan 0.000 0.436 137 R N 1.132 121.502 120.500 -0.216 0.000 2.073 137 R HA -0.121 4.212 4.340 -0.012 0.000 0.234 137 R C 2.203 178.437 176.300 -0.109 0.000 1.134 137 R CA 1.756 57.772 56.100 -0.141 0.000 0.952 137 R CB -0.194 30.031 30.300 -0.126 0.000 0.850 137 R HN 0.482 nan 8.270 nan 0.000 0.433 138 E N 0.003 120.137 120.200 -0.110 0.000 2.209 138 E HA -0.137 4.206 4.350 -0.012 0.000 0.196 138 E C 1.104 177.660 176.600 -0.073 0.000 0.993 138 E CA 0.795 57.146 56.400 -0.082 0.000 0.819 138 E CB -0.033 29.621 29.700 -0.077 0.000 0.745 138 E HN 0.395 nan 8.360 nan 0.000 0.477 139 N N -0.246 118.402 118.700 -0.087 0.000 2.370 139 N HA -0.004 4.729 4.740 -0.012 0.000 0.198 139 N C 0.743 176.213 175.510 -0.066 0.000 1.156 139 N CA 0.781 53.788 53.050 -0.072 0.000 0.839 139 N CB 1.124 39.564 38.487 -0.078 0.000 0.989 139 N HN 0.260 nan 8.380 nan 0.000 0.468 140 G N 1.149 109.908 108.800 -0.067 0.000 2.148 140 G HA2 -0.279 3.673 3.960 -0.012 0.000 0.254 140 G HA3 -0.279 3.673 3.960 -0.012 0.000 0.254 140 G C 0.120 174.985 174.900 -0.058 0.000 0.981 140 G CA -0.125 44.941 45.100 -0.057 0.000 0.670 140 G HN 0.348 nan 8.290 nan 0.000 0.528 141 I N 1.866 122.391 120.570 -0.074 0.000 2.352 141 I HA 0.283 4.446 4.170 -0.012 0.000 0.290 141 I C -1.711 174.364 176.117 -0.071 0.000 1.036 141 I CA -2.224 59.034 61.300 -0.069 0.000 1.336 141 I CB 1.251 39.201 38.000 -0.084 0.000 1.407 141 I HN -0.115 nan 8.210 nan 0.000 0.497 142 P HA 0.001 nan 4.420 nan 0.000 0.272 142 P C 0.661 177.939 177.300 -0.036 0.000 1.230 142 P CA -0.324 62.753 63.100 -0.038 0.000 0.788 142 P CB 0.725 32.412 31.700 -0.022 0.000 0.949 143 E N 2.202 122.382 120.200 -0.033 0.000 2.110 143 E HA -0.227 4.116 4.350 -0.012 0.000 0.193 143 E C 1.292 177.899 176.600 0.012 0.000 0.988 143 E CA 1.531 57.918 56.400 -0.022 0.000 0.804 143 E CB -0.030 29.657 29.700 -0.023 0.000 0.745 143 E HN 0.636 nan 8.360 nan 0.000 0.458 144 E N -0.344 119.864 120.200 0.012 0.000 2.409 144 E HA -0.110 4.233 4.350 -0.012 0.000 0.198 144 E C 1.061 177.683 176.600 0.038 0.000 1.024 144 E CA 0.702 57.118 56.400 0.027 0.000 0.861 144 E CB -0.441 29.270 29.700 0.018 0.000 0.788 144 E HN 0.247 nan 8.360 nan 0.000 0.521 145 N N 0.591 119.310 118.700 0.032 0.000 2.314 145 N HA 0.175 4.908 4.740 -0.012 0.000 0.200 145 N C -0.380 175.175 175.510 0.076 0.000 1.135 145 N CA -0.089 52.985 53.050 0.041 0.000 0.835 145 N CB 0.391 38.889 38.487 0.017 0.000 0.989 145 N HN 0.183 nan 8.380 nan 0.000 0.478 146 I N 1.290 121.923 120.570 0.105 0.000 2.336 146 I HA 0.184 4.347 4.170 -0.012 0.000 0.292 146 I C -0.291 175.949 176.117 0.206 0.000 0.991 146 I CA -0.589 60.828 61.300 0.194 0.000 1.227 146 I CB 1.926 40.062 38.000 0.226 0.000 1.366 146 I HN -0.243 nan 8.210 nan 0.000 0.466 147 V N 6.799 126.846 119.914 0.222 0.000 2.513 147 V HA 0.343 4.456 4.120 -0.012 0.000 0.299 147 V C -0.257 175.942 176.094 0.175 0.000 1.035 147 V CA -0.563 61.840 62.300 0.171 0.000 0.889 147 V CB 1.910 33.803 31.823 0.116 0.000 0.988 147 V HN 0.836 nan 8.190 nan 0.000 0.440 148 N N 5.956 124.714 118.700 0.097 0.000 2.415 148 N HA 0.232 4.965 4.740 -0.012 0.000 0.246 148 N C 0.831 176.253 175.510 -0.146 0.000 1.078 148 N CA -0.601 52.357 53.050 -0.153 0.000 0.942 148 N CB 0.685 39.130 38.487 -0.071 0.000 1.140 148 N HN 0.681 nan 8.380 nan 0.000 0.501 149 I N 3.923 124.370 120.570 -0.205 0.000 2.617 149 I HA -0.150 4.013 4.170 -0.012 0.000 0.256 149 I C 1.726 177.812 176.117 -0.051 0.000 1.167 149 I CA 0.642 61.937 61.300 -0.008 0.000 1.469 149 I CB -0.515 37.523 38.000 0.065 0.000 1.098 149 I HN 0.684 nan 8.210 nan 0.000 0.436 150 I N 1.185 121.639 120.570 -0.195 0.000 2.208 150 I HA -0.288 3.875 4.170 -0.012 0.000 0.245 150 I C 2.236 178.272 176.117 -0.136 0.000 1.097 150 I CA 1.536 62.738 61.300 -0.164 0.000 1.363 150 I CB -0.471 37.414 38.000 -0.192 0.000 1.051 150 I HN 0.230 nan 8.210 nan 0.000 0.413 151 E N 0.470 120.600 120.200 -0.117 0.000 2.347 151 E HA -0.115 4.228 4.350 -0.012 0.000 0.196 151 E C 2.068 178.625 176.600 -0.072 0.000 1.008 151 E CA 0.595 56.947 56.400 -0.079 0.000 0.852 151 E CB 0.014 29.685 29.700 -0.049 0.000 0.783 151 E HN 0.500 nan 8.360 nan 0.000 0.505 152 R N 0.427 120.892 120.500 -0.059 0.000 2.308 152 R HA 0.034 4.367 4.340 -0.012 0.000 0.202 152 R C 0.301 176.429 176.300 -0.287 0.000 0.898 152 R CA 0.012 56.093 56.100 -0.033 0.000 1.046 152 R CB 0.381 30.775 30.300 0.157 0.000 1.026 152 R HN -0.056 nan 8.270 nan 0.000 0.512 153 D N 2.177 122.294 120.400 -0.471 0.000 2.435 153 D HA -0.028 4.605 4.640 -0.012 0.000 0.230 153 D C -0.419 175.535 176.300 -0.576 0.000 1.215 153 D CA -0.070 53.358 54.000 -0.954 0.000 0.947 153 D CB 0.517 40.928 40.800 -0.650 0.000 1.048 153 D HN 0.168 nan 8.370 nan 0.000 0.512 154 D N 1.243 121.325 120.400 -0.529 0.000 2.501 154 D HA 0.063 4.695 4.640 -0.012 0.000 0.226 154 D C 0.084 176.185 176.300 -0.332 0.000 1.198 154 D CA -0.445 53.360 54.000 -0.324 0.000 0.830 154 D CB -0.931 39.746 40.800 -0.205 0.000 1.014 154 D HN 0.081 nan 8.370 nan 0.000 0.496 155 c N 0.994 119.317 118.600 -0.463 0.000 2.500 155 c HA 0.477 5.040 4.570 -0.012 0.000 0.367 155 c C -1.848 171.904 174.090 -0.563 0.000 1.283 155 c CA -1.081 54.937 56.329 -0.519 0.000 2.456 155 c CB 0.487 42.628 42.510 -0.615 0.000 2.457 155 c HN 0.242 nan 8.230 nan 0.000 0.632 156 P HA 0.215 nan 4.420 nan 0.000 0.266 156 P C -0.235 176.860 177.300 -0.343 0.000 1.195 156 P CA 0.367 63.207 63.100 -0.433 0.000 0.768 156 P CB 0.317 31.821 31.700 -0.327 0.000 0.838 157 A N 0.000 122.732 122.820 -0.146 0.000 2.254 157 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 157 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 157 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486