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 1cwk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 1.403 121.337 119.914 0.033 0.000 2.971 2 V HA 0.605 4.728 4.120 0.005 0.000 0.309 2 V C -1.067 175.058 176.094 0.052 0.000 1.130 2 V CA -0.690 61.634 62.300 0.040 0.000 0.964 2 V CB 2.751 34.595 31.823 0.034 0.000 1.029 2 V HN 1.058 nan 8.190 nan 0.000 0.427 3 N N 5.831 124.571 118.700 0.068 0.000 2.492 3 N HA 0.287 5.029 4.740 0.005 0.000 0.262 3 N C -2.560 172.988 175.510 0.063 0.000 1.202 3 N CA -0.831 52.267 53.050 0.081 0.000 0.926 3 N CB 0.804 39.363 38.487 0.120 0.000 1.078 3 N HN 0.532 nan 8.380 nan 0.000 0.454 4 P HA 0.052 nan 4.420 nan 0.000 0.271 4 P C -0.896 176.444 177.300 0.066 0.000 1.218 4 P CA -0.049 63.088 63.100 0.063 0.000 0.780 4 P CB 0.797 32.537 31.700 0.067 0.000 0.901 5 T N 1.767 116.369 114.554 0.079 0.000 2.797 5 T HA 0.477 4.830 4.350 0.005 0.000 0.279 5 T C 0.109 174.898 174.700 0.149 0.000 0.991 5 T CA -0.435 61.721 62.100 0.093 0.000 0.979 5 T CB 0.946 69.858 68.868 0.072 0.000 0.943 5 T HN 0.350 nan 8.240 nan 0.000 0.444 6 V N 1.071 121.105 119.914 0.199 0.000 3.074 6 V HA 0.991 5.114 4.120 0.005 0.000 0.314 6 V C -1.004 175.266 176.094 0.293 0.000 1.117 6 V CA -1.430 61.013 62.300 0.238 0.000 1.014 6 V CB 1.645 33.597 31.823 0.215 0.000 1.057 6 V HN 0.802 nan 8.190 nan 0.000 0.438 7 F N 0.064 120.128 119.950 0.190 0.000 2.603 7 F HA 0.951 5.481 4.527 0.005 0.000 0.317 7 F C -1.771 174.278 175.800 0.414 0.000 1.066 7 F CA -1.531 56.552 58.000 0.139 0.000 0.941 7 F CB 1.858 40.906 39.000 0.079 0.000 1.291 7 F HN 0.427 nan 8.300 nan 0.000 0.472 8 F N 1.114 121.197 119.950 0.222 0.000 2.529 8 F HA 0.394 4.924 4.527 0.005 0.000 0.320 8 F C -0.709 175.274 175.800 0.305 0.000 1.118 8 F CA -1.536 56.572 58.000 0.180 0.000 0.915 8 F CB 1.732 40.937 39.000 0.341 0.000 1.161 8 F HN 0.443 nan 8.300 nan 0.000 0.445 9 D N 3.720 124.398 120.400 0.463 0.000 2.280 9 D HA 0.352 4.995 4.640 0.005 0.000 0.243 9 D C -0.001 176.445 176.300 0.244 0.000 1.129 9 D CA -0.029 54.172 54.000 0.334 0.000 0.848 9 D CB 1.450 42.432 40.800 0.304 0.000 1.107 9 D HN 0.087 nan 8.370 nan 0.000 0.471 10 I N 1.630 122.323 120.570 0.205 0.000 2.392 10 I HA 0.548 4.721 4.170 0.005 0.000 0.295 10 I C 0.415 176.593 176.117 0.102 0.000 0.985 10 I CA -0.888 60.512 61.300 0.168 0.000 1.221 10 I CB 1.044 39.130 38.000 0.143 0.000 1.366 10 I HN 0.261 nan 8.210 nan 0.000 0.467 11 A N 6.068 128.932 122.820 0.074 0.000 2.413 11 A HA 0.805 5.128 4.320 0.005 0.000 0.307 11 A C -1.028 176.542 177.584 -0.023 0.000 1.087 11 A CA -0.524 51.531 52.037 0.029 0.000 0.750 11 A CB 1.787 20.805 19.000 0.031 0.000 1.296 11 A HN 0.388 nan 8.150 nan 0.000 0.423 12 V N 2.220 122.086 119.914 -0.080 0.000 2.378 12 V HA 0.332 4.455 4.120 0.005 0.000 0.288 12 V C -0.592 175.414 176.094 -0.147 0.000 1.016 12 V CA -0.399 61.777 62.300 -0.207 0.000 0.840 12 V CB 1.059 32.652 31.823 -0.383 0.000 0.994 12 V HN 0.982 nan 8.190 nan 0.000 0.431 13 D N 4.658 124.983 120.400 -0.126 0.000 2.706 13 D HA -0.208 4.435 4.640 0.005 0.000 0.230 13 D C 1.404 177.680 176.300 -0.041 0.000 1.184 13 D CA 1.864 55.821 54.000 -0.072 0.000 0.628 13 D CB -0.936 39.820 40.800 -0.073 0.000 1.019 13 D HN 1.365 nan 8.370 nan 0.000 0.415 14 G N -0.482 108.301 108.800 -0.029 0.000 2.234 14 G HA2 -0.352 3.611 3.960 0.005 0.000 0.260 14 G HA3 -0.352 3.611 3.960 0.005 0.000 0.260 14 G C 0.124 175.021 174.900 -0.005 0.000 0.987 14 G CA 0.413 45.507 45.100 -0.010 0.000 0.625 14 G HN 0.504 nan 8.290 nan 0.000 0.532 15 E N 1.675 121.867 120.200 -0.013 0.000 2.200 15 E HA 0.392 4.745 4.350 0.005 0.000 0.283 15 E C -2.479 174.126 176.600 0.008 0.000 1.015 15 E CA -1.980 54.419 56.400 -0.001 0.000 0.819 15 E CB 1.220 30.918 29.700 -0.003 0.000 1.081 15 E HN 0.135 nan 8.360 nan 0.000 0.397 16 P HA -0.091 nan 4.420 nan 0.000 0.264 16 P C -0.228 177.095 177.300 0.039 0.000 1.193 16 P CA 0.104 63.226 63.100 0.037 0.000 0.763 16 P CB 0.588 32.312 31.700 0.040 0.000 0.810 17 L N 3.587 124.839 121.223 0.049 0.000 2.356 17 L HA 0.572 4.915 4.340 0.005 0.000 0.193 17 L C 0.904 177.808 176.870 0.056 0.000 1.087 17 L CA 1.839 56.713 54.840 0.056 0.000 0.817 17 L CB -0.581 41.517 42.059 0.064 0.000 1.035 17 L HN 0.604 nan 8.230 nan 0.000 0.482 18 G N -0.945 107.895 108.800 0.067 0.000 2.320 18 G HA2 0.267 4.230 3.960 0.005 0.000 0.296 18 G HA3 0.267 4.230 3.960 0.005 0.000 0.296 18 G C -1.628 173.325 174.900 0.089 0.000 1.306 18 G CA -0.730 44.405 45.100 0.060 0.000 0.836 18 G HN 0.192 nan 8.290 nan 0.000 0.517 19 R N -0.411 120.130 120.500 0.070 0.000 2.460 19 R HA 0.701 5.044 4.340 0.005 0.000 0.303 19 R C -1.077 175.237 176.300 0.023 0.000 0.968 19 R CA -0.493 55.668 56.100 0.102 0.000 0.889 19 R CB 1.737 32.074 30.300 0.061 0.000 1.123 19 R HN 0.396 nan 8.270 nan 0.000 0.455 20 V N 3.630 123.544 119.914 0.001 0.000 2.495 20 V HA 0.405 4.528 4.120 0.005 0.000 0.298 20 V C -0.360 175.460 176.094 -0.458 0.000 1.031 20 V CA -0.720 61.421 62.300 -0.265 0.000 0.871 20 V CB 1.622 33.239 31.823 -0.344 0.000 0.988 20 V HN 0.977 nan 8.190 nan 0.000 0.432 21 S N 3.708 119.103 115.700 -0.509 0.000 2.568 21 S HA 0.902 5.375 4.470 0.005 0.000 0.302 21 S C -1.125 173.074 174.600 -0.668 0.000 1.082 21 S CA -0.627 57.317 58.200 -0.426 0.000 1.009 21 S CB 1.749 64.877 63.200 -0.121 0.000 1.069 21 S HN 0.338 nan 8.310 nan 0.000 0.500 22 F N 0.184 120.066 119.950 -0.113 0.000 2.565 22 F HA 0.536 5.066 4.527 0.005 0.000 0.313 22 F C 0.163 175.852 175.800 -0.184 0.000 1.091 22 F CA -0.797 57.075 58.000 -0.213 0.000 0.915 22 F CB 1.899 40.697 39.000 -0.336 0.000 1.208 22 F HN 0.771 nan 8.300 nan 0.000 0.453 23 E N 3.557 123.722 120.200 -0.059 0.000 2.175 23 E HA 0.563 4.916 4.350 0.005 0.000 0.278 23 E C -1.597 174.772 176.600 -0.384 0.000 0.969 23 E CA -0.498 55.823 56.400 -0.132 0.000 0.796 23 E CB 1.023 30.674 29.700 -0.083 0.000 1.104 23 E HN 0.641 nan 8.360 nan 0.000 0.395 24 L N 4.422 125.498 121.223 -0.245 0.000 2.295 24 L HA 0.353 4.695 4.340 0.005 0.000 0.285 24 L C -0.486 176.293 176.870 -0.151 0.000 1.035 24 L CA -0.976 53.694 54.840 -0.284 0.000 0.806 24 L CB 0.842 42.894 42.059 -0.012 0.000 1.214 24 L HN 0.634 nan 8.230 nan 0.000 0.426 25 F N 2.085 122.058 119.950 0.038 0.000 2.640 25 F HA 0.226 4.756 4.527 0.005 0.000 0.354 25 F C 1.391 177.220 175.800 0.048 0.000 1.213 25 F CA -0.645 57.371 58.000 0.027 0.000 1.314 25 F CB -0.427 38.573 39.000 0.000 0.000 1.679 25 F HN 0.587 nan 8.300 nan 0.000 0.622 26 A N 0.689 123.622 122.820 0.188 0.000 2.015 26 A HA -0.186 4.137 4.320 0.005 0.000 0.219 26 A C 2.237 179.885 177.584 0.105 0.000 1.163 26 A CA 1.651 53.763 52.037 0.126 0.000 0.646 26 A CB -0.463 18.591 19.000 0.091 0.000 0.806 26 A HN 0.552 nan 8.150 nan 0.000 0.448 27 D N -0.131 120.336 120.400 0.112 0.000 2.219 27 D HA -0.168 4.474 4.640 0.005 0.000 0.205 27 D C 1.568 177.902 176.300 0.058 0.000 0.970 27 D CA 1.500 55.542 54.000 0.071 0.000 0.851 27 D CB -0.242 40.593 40.800 0.059 0.000 0.943 27 D HN 0.505 nan 8.370 nan 0.000 0.488 28 K N -0.294 120.157 120.400 0.084 0.000 2.313 28 K HA 0.124 4.447 4.320 0.005 0.000 0.197 28 K C 0.482 177.123 176.600 0.070 0.000 1.061 28 K CA 0.477 56.798 56.287 0.056 0.000 0.980 28 K CB 1.564 34.082 32.500 0.030 0.000 0.888 28 K HN 0.101 nan 8.250 nan 0.000 0.502 29 V N -0.256 119.726 119.914 0.113 0.000 2.405 29 V HA 0.226 4.349 4.120 0.005 0.000 0.253 29 V C -2.294 173.856 176.094 0.093 0.000 0.963 29 V CA -1.506 60.853 62.300 0.098 0.000 1.003 29 V CB 0.809 32.715 31.823 0.140 0.000 1.251 29 V HN -0.083 nan 8.190 nan 0.000 0.520 30 P HA -0.213 nan 4.420 nan 0.000 0.215 30 P C 1.490 178.814 177.300 0.041 0.000 1.153 30 P CA 1.646 64.777 63.100 0.051 0.000 0.853 30 P CB 0.655 32.373 31.700 0.029 0.000 0.788 31 K N -0.538 119.869 120.400 0.012 0.000 2.057 31 K HA -0.070 4.253 4.320 0.005 0.000 0.206 31 K C 2.095 178.710 176.600 0.025 0.000 1.050 31 K CA 1.858 58.126 56.287 -0.032 0.000 0.935 31 K CB -0.461 31.937 32.500 -0.170 0.000 0.715 31 K HN 0.015 nan 8.250 nan 0.000 0.439 32 T N 0.562 115.172 114.554 0.093 0.000 2.777 32 T HA -0.065 4.288 4.350 0.005 0.000 0.266 32 T C 1.863 176.515 174.700 -0.080 0.000 1.040 32 T CA 1.129 63.287 62.100 0.096 0.000 1.141 32 T CB -0.275 68.649 68.868 0.094 0.000 0.868 32 T HN 0.367 nan 8.240 nan 0.000 0.444 33 A N 1.623 124.459 122.820 0.026 0.000 1.902 33 A HA -0.144 4.178 4.320 0.005 0.000 0.217 33 A C 2.234 179.862 177.584 0.074 0.000 1.181 33 A CA 1.992 54.080 52.037 0.085 0.000 0.623 33 A CB -0.613 18.460 19.000 0.122 0.000 0.818 33 A HN 0.449 nan 8.150 nan 0.000 0.443 34 E N 0.595 120.824 120.200 0.047 0.000 2.077 34 E HA -0.209 4.144 4.350 0.005 0.000 0.193 34 E C 1.818 178.386 176.600 -0.054 0.000 0.989 34 E CA 1.669 58.079 56.400 0.016 0.000 0.800 34 E CB -0.466 29.258 29.700 0.040 0.000 0.746 34 E HN 0.624 nan 8.360 nan 0.000 0.452 35 N N -0.764 117.887 118.700 -0.081 0.000 2.036 35 N HA -0.207 4.536 4.740 0.005 0.000 0.195 35 N C 1.651 177.117 175.510 -0.073 0.000 1.037 35 N CA 1.737 54.679 53.050 -0.180 0.000 0.855 35 N CB -0.577 37.840 38.487 -0.117 0.000 1.033 35 N HN 0.265 nan 8.380 nan 0.000 0.423 36 F N 1.144 121.014 119.950 -0.133 0.000 2.146 36 F HA 0.028 4.557 4.527 0.005 0.000 0.298 36 F C 2.602 178.400 175.800 -0.003 0.000 1.096 36 F CA 1.143 59.131 58.000 -0.019 0.000 1.275 36 F CB -0.265 38.703 39.000 -0.052 0.000 1.008 36 F HN 0.019 nan 8.300 nan 0.000 0.480 37 R N 0.296 120.870 120.500 0.125 0.000 2.073 37 R HA -0.163 4.180 4.340 0.005 0.000 0.234 37 R C 2.308 178.540 176.300 -0.113 0.000 1.134 37 R CA 1.450 57.572 56.100 0.035 0.000 0.952 37 R CB -0.705 29.626 30.300 0.051 0.000 0.850 37 R HN 0.351 nan 8.270 nan 0.000 0.433 38 A N 0.881 123.599 122.820 -0.171 0.000 1.969 38 A HA -0.074 4.249 4.320 0.005 0.000 0.218 38 A C 2.182 179.538 177.584 -0.381 0.000 1.169 38 A CA 0.934 52.815 52.037 -0.261 0.000 0.635 38 A CB -0.361 18.466 19.000 -0.288 0.000 0.810 38 A HN 0.337 nan 8.150 nan 0.000 0.445 39 L N -0.501 120.445 121.223 -0.462 0.000 2.217 39 L HA -0.093 4.250 4.340 0.005 0.000 0.211 39 L C 2.538 179.016 176.870 -0.653 0.000 1.107 39 L CA 1.133 55.535 54.840 -0.730 0.000 0.783 39 L CB -0.209 41.186 42.059 -1.107 0.000 0.919 39 L HN 0.295 nan 8.230 nan 0.000 0.442 40 S N -0.983 114.489 115.700 -0.381 0.000 2.425 40 S HA -0.106 4.367 4.470 0.005 0.000 0.225 40 S C 2.035 176.525 174.600 -0.183 0.000 1.024 40 S CA 1.468 59.572 58.200 -0.159 0.000 0.951 40 S CB -0.133 63.034 63.200 -0.054 0.000 0.796 40 S HN 0.602 nan 8.310 nan 0.000 0.498 41 T N -1.192 113.245 114.554 -0.195 0.000 3.067 41 T HA 0.294 4.647 4.350 0.005 0.000 0.261 41 T C 1.615 176.190 174.700 -0.208 0.000 1.110 41 T CA 0.887 62.890 62.100 -0.163 0.000 1.113 41 T CB -0.311 68.479 68.868 -0.130 0.000 0.917 41 T HN 0.520 nan 8.240 nan 0.000 0.499 42 G N 2.469 111.086 108.800 -0.306 0.000 2.153 42 G HA2 -0.347 3.616 3.960 0.005 0.000 0.252 42 G HA3 -0.347 3.616 3.960 0.005 0.000 0.252 42 G C 0.641 175.326 174.900 -0.358 0.000 0.994 42 G CA 0.591 45.475 45.100 -0.360 0.000 0.698 42 G HN 0.801 nan 8.290 nan 0.000 0.521 43 E N -0.344 119.659 120.200 -0.329 0.000 2.338 43 E HA -0.058 4.295 4.350 0.005 0.000 0.197 43 E C 1.647 178.037 176.600 -0.350 0.000 1.007 43 E CA 0.890 57.123 56.400 -0.278 0.000 0.849 43 E CB -0.094 29.477 29.700 -0.215 0.000 0.774 43 E HN 0.312 nan 8.360 nan 0.000 0.506 44 K N 0.199 120.263 120.400 -0.560 0.000 2.444 44 K HA 0.102 4.425 4.320 0.005 0.000 0.193 44 K C 1.113 177.301 176.600 -0.686 0.000 1.024 44 K CA 0.680 56.560 56.287 -0.678 0.000 1.077 44 K CB 0.719 32.593 32.500 -1.044 0.000 0.833 44 K HN 0.390 nan 8.250 nan 0.000 0.517 45 G N 1.503 109.985 108.800 -0.530 0.000 2.144 45 G HA2 -0.233 3.730 3.960 0.005 0.000 0.218 45 G HA3 -0.233 3.730 3.960 0.005 0.000 0.218 45 G C -0.093 174.703 174.900 -0.174 0.000 0.988 45 G CA 0.178 45.122 45.100 -0.260 0.000 0.659 45 G HN 0.314 nan 8.290 nan 0.000 0.522 46 F N -2.622 117.168 119.950 -0.266 0.000 2.713 46 F HA 0.843 5.373 4.527 0.004 0.000 0.311 46 F C 0.379 175.747 175.800 -0.721 0.000 1.141 46 F CA -0.696 57.053 58.000 -0.418 0.000 0.939 46 F CB 0.869 39.663 39.000 -0.342 0.000 1.325 46 F HN 1.132 nan 8.300 nan 0.000 0.453 47 G N -0.035 108.244 108.800 -0.869 0.000 2.336 47 G HA2 0.220 4.183 3.960 0.005 0.000 0.286 47 G HA3 0.220 4.183 3.960 0.005 0.000 0.286 47 G C -1.384 173.056 174.900 -0.767 0.000 1.269 47 G CA -0.573 43.903 45.100 -1.039 0.000 0.873 47 G HN 0.603 nan 8.290 nan 0.000 0.494 48 Y N 0.632 120.707 120.300 -0.376 0.000 2.457 48 Y HA 0.254 4.807 4.550 0.004 0.000 0.292 48 Y C 1.931 177.706 175.900 -0.208 0.000 1.125 48 Y CA 0.576 58.541 58.100 -0.225 0.000 1.254 48 Y CB 0.041 38.295 38.460 -0.344 0.000 1.012 48 Y HN 0.295 nan 8.280 nan 0.000 0.555 49 K N 0.474 120.831 120.400 -0.072 0.000 2.472 49 K HA 0.182 4.505 4.320 0.005 0.000 0.280 49 K C 1.085 177.686 176.600 0.002 0.000 1.028 49 K CA 1.045 57.294 56.287 -0.063 0.000 1.045 49 K CB -0.214 32.240 32.500 -0.077 0.000 0.902 49 K HN 0.535 nan 8.250 nan 0.000 0.478 50 G N 2.351 111.159 108.800 0.013 0.000 2.176 50 G HA2 -0.295 3.667 3.960 0.005 0.000 0.253 50 G HA3 -0.295 3.667 3.960 0.005 0.000 0.253 50 G C 0.042 174.999 174.900 0.096 0.000 0.979 50 G CA 0.416 45.541 45.100 0.042 0.000 0.641 50 G HN 0.799 nan 8.290 nan 0.000 0.530 51 S N -0.665 115.116 115.700 0.134 0.000 2.707 51 S HA 0.776 5.249 4.470 0.005 0.000 0.276 51 S C 0.747 175.412 174.600 0.108 0.000 1.179 51 S CA -0.010 58.321 58.200 0.219 0.000 0.992 51 S CB 1.929 65.282 63.200 0.255 0.000 1.030 51 S HN 1.765 nan 8.310 nan 0.000 0.554 52 C N -1.067 118.302 119.300 0.115 0.000 2.771 52 C HA 0.834 5.297 4.460 0.005 0.000 0.333 52 C C -0.703 174.288 174.990 0.001 0.000 1.267 52 C CA -1.309 57.773 59.018 0.106 0.000 1.721 52 C CB -0.327 27.501 27.740 0.147 0.000 2.222 52 C HN 0.715 nan 8.230 nan 0.000 0.485 53 F N 2.315 122.311 119.950 0.076 0.000 2.375 53 F HA 0.315 4.845 4.527 0.004 0.000 0.362 53 F C 1.988 177.807 175.800 0.032 0.000 1.129 53 F CA -0.058 57.956 58.000 0.024 0.000 1.154 53 F CB 0.349 39.368 39.000 0.031 0.000 1.205 53 F HN 0.789 nan 8.300 nan 0.000 0.513 54 H N 2.273 121.383 119.070 0.066 0.000 2.551 54 H HA 0.215 4.774 4.556 0.004 0.000 0.266 54 H C 0.297 175.669 175.328 0.073 0.000 0.964 54 H CA 0.050 56.135 56.048 0.060 0.000 1.180 54 H CB 0.408 30.177 29.762 0.011 0.000 1.408 54 H HN 0.505 nan 8.280 nan 0.000 0.563 55 R N 0.800 121.138 120.500 -0.270 0.000 2.512 55 R HA 0.478 4.821 4.340 0.005 0.000 0.291 55 R C -1.947 174.311 176.300 -0.070 0.000 1.097 55 R CA -0.418 55.587 56.100 -0.158 0.000 0.940 55 R CB 1.305 31.435 30.300 -0.284 0.000 1.198 55 R HN 0.111 nan 8.270 nan 0.000 0.429 56 I N 6.288 126.870 120.570 0.019 0.000 2.447 56 I HA 0.406 4.578 4.170 0.005 0.000 0.287 56 I C -0.510 175.644 176.117 0.061 0.000 1.023 56 I CA -0.767 60.557 61.300 0.040 0.000 1.083 56 I CB 2.222 40.267 38.000 0.074 0.000 1.245 56 I HN 0.511 nan 8.210 nan 0.000 0.434 57 I N 7.969 128.586 120.570 0.078 0.000 2.420 57 I HA 0.332 4.505 4.170 0.005 0.000 0.282 57 I C -2.378 173.827 176.117 0.147 0.000 1.019 57 I CA -2.017 59.368 61.300 0.143 0.000 1.130 57 I CB 1.783 39.950 38.000 0.279 0.000 1.262 57 I HN 0.171 nan 8.210 nan 0.000 0.454 58 P HA 0.016 nan 4.420 nan 0.000 0.264 58 P C 0.938 178.312 177.300 0.122 0.000 1.183 58 P CA 0.813 63.962 63.100 0.081 0.000 0.763 58 P CB 0.586 32.311 31.700 0.042 0.000 0.807 59 G N 1.204 110.077 108.800 0.122 0.000 2.184 59 G HA2 -0.339 3.624 3.960 0.005 0.000 0.264 59 G HA3 -0.339 3.624 3.960 0.005 0.000 0.264 59 G C 0.343 175.406 174.900 0.272 0.000 0.975 59 G CA 0.380 45.572 45.100 0.153 0.000 0.642 59 G HN 0.527 nan 8.290 nan 0.000 0.536 60 F N 0.383 120.383 119.950 0.083 0.000 2.282 60 F HA 0.718 5.247 4.527 0.004 0.000 0.255 60 F C 0.485 176.344 175.800 0.098 0.000 0.959 60 F CA 1.518 59.583 58.000 0.109 0.000 1.170 60 F CB 0.214 39.278 39.000 0.106 0.000 1.376 60 F HN 0.553 nan 8.300 nan 0.000 0.709 61 M N -0.309 119.132 119.600 -0.265 0.000 2.895 61 M HA 0.474 4.957 4.480 0.005 0.000 0.271 61 M C -2.025 174.189 176.300 -0.143 0.000 1.174 61 M CA -1.230 53.897 55.300 -0.289 0.000 0.816 61 M CB 1.518 33.762 32.600 -0.592 0.000 1.647 61 M HN -0.060 nan 8.290 nan 0.000 0.506 62 C N 1.411 120.712 119.300 0.001 0.000 2.319 62 C HA 0.807 5.270 4.460 0.005 0.000 0.323 62 C C -0.561 174.557 174.990 0.213 0.000 1.277 62 C CA -0.341 58.739 59.018 0.102 0.000 1.517 62 C CB 0.982 28.756 27.740 0.057 0.000 2.206 62 C HN 0.854 nan 8.230 nan 0.000 0.486 63 Q N 1.798 121.645 119.800 0.078 0.000 2.312 63 Q HA 0.699 5.042 4.340 0.005 0.000 0.263 63 Q C -0.103 175.657 176.000 -0.401 0.000 0.995 63 Q CA -0.079 55.626 55.803 -0.162 0.000 0.853 63 Q CB 1.891 30.447 28.738 -0.304 0.000 1.300 63 Q HN 0.993 nan 8.270 nan 0.000 0.448 64 G N -0.063 108.235 108.800 -0.836 0.000 2.782 64 G HA2 0.578 4.541 3.960 0.005 0.000 0.304 64 G HA3 0.578 4.541 3.960 0.005 0.000 0.304 64 G C 0.049 174.470 174.900 -0.798 0.000 1.315 64 G CA -0.157 44.371 45.100 -0.953 0.000 0.791 64 G HN 1.099 nan 8.290 nan 0.000 0.519 65 G N -0.762 107.808 108.800 -0.383 0.000 2.179 65 G HA2 -0.177 3.786 3.960 0.005 0.000 0.220 65 G HA3 -0.177 3.786 3.960 0.005 0.000 0.220 65 G C 0.057 175.075 174.900 0.196 0.000 0.990 65 G CA 0.639 45.861 45.100 0.203 0.000 0.646 65 G HN 0.944 nan 8.290 nan 0.000 0.517 66 D N 0.929 121.307 120.400 -0.037 0.000 2.483 66 D HA 0.441 5.084 4.640 0.005 0.000 0.220 66 D C 1.402 177.492 176.300 -0.349 0.000 1.173 66 D CA -0.901 52.945 54.000 -0.257 0.000 0.964 66 D CB -0.678 39.922 40.800 -0.333 0.000 1.046 66 D HN 0.344 nan 8.370 nan 0.000 0.517 67 F N 1.032 120.837 119.950 -0.242 0.000 2.765 67 F HA 0.161 4.691 4.527 0.004 0.000 0.302 67 F C 1.683 177.142 175.800 -0.567 0.000 1.111 67 F CA 0.233 57.997 58.000 -0.393 0.000 1.359 67 F CB -0.571 38.390 39.000 -0.066 0.000 1.097 67 F HN 0.154 nan 8.300 nan 0.000 0.577 68 T N -1.958 112.175 114.554 -0.701 0.000 3.031 68 T HA 0.152 4.505 4.350 0.005 0.000 0.236 68 T C 1.908 176.439 174.700 -0.281 0.000 1.005 68 T CA 0.136 62.005 62.100 -0.386 0.000 1.230 68 T CB -0.285 68.332 68.868 -0.419 0.000 0.913 68 T HN 0.110 nan 8.240 nan 0.000 0.419 69 R N 0.365 120.691 120.500 -0.291 0.000 2.240 69 R HA 0.153 4.496 4.340 0.005 0.000 0.203 69 R C 0.829 177.091 176.300 -0.062 0.000 1.011 69 R CA 0.777 56.794 56.100 -0.139 0.000 1.007 69 R CB -0.737 29.476 30.300 -0.145 0.000 0.911 69 R HN 0.747 nan 8.270 nan 0.000 0.468 70 H N -0.755 118.251 119.070 -0.105 0.000 4.210 70 H HA -0.198 4.361 4.556 0.005 0.000 0.165 70 H C 0.732 175.987 175.328 -0.121 0.000 0.866 70 H CA 1.555 57.554 56.048 -0.081 0.000 1.239 70 H CB -1.245 28.501 29.762 -0.027 0.000 0.978 70 H HN 0.417 nan 8.280 nan 0.000 0.391 71 N N 0.157 118.800 118.700 -0.094 0.000 2.268 71 N HA 0.225 4.968 4.740 0.005 0.000 0.204 71 N C 1.511 176.829 175.510 -0.319 0.000 1.124 71 N CA 0.848 53.822 53.050 -0.128 0.000 0.838 71 N CB 0.802 39.252 38.487 -0.063 0.000 0.994 71 N HN 0.599 nan 8.380 nan 0.000 0.489 72 G N -0.499 107.928 108.800 -0.621 0.000 2.194 72 G HA2 -0.337 3.626 3.960 0.005 0.000 0.236 72 G HA3 -0.337 3.626 3.960 0.005 0.000 0.236 72 G C 0.920 175.620 174.900 -0.333 0.000 0.987 72 G CA 0.679 45.261 45.100 -0.864 0.000 0.635 72 G HN 0.644 nan 8.290 nan 0.000 0.520 73 T N -1.725 112.693 114.554 -0.227 0.000 3.060 73 T HA 0.566 4.919 4.350 0.005 0.000 0.249 73 T C 1.431 176.038 174.700 -0.156 0.000 1.079 73 T CA 1.234 63.249 62.100 -0.141 0.000 1.013 73 T CB 0.915 69.723 68.868 -0.100 0.000 0.975 73 T HN 1.336 nan 8.240 nan 0.000 0.518 74 G N -0.040 108.627 108.800 -0.221 0.000 3.135 74 G HA2 0.658 4.621 3.960 0.005 0.000 0.159 74 G HA3 0.658 4.621 3.960 0.005 0.000 0.159 74 G C 0.202 174.906 174.900 -0.327 0.000 1.244 74 G CA -0.488 44.456 45.100 -0.259 0.000 0.965 74 G HN 1.128 nan 8.290 nan 0.000 0.599 75 G N -1.228 107.255 108.800 -0.527 0.000 2.663 75 G HA2 0.450 4.413 3.960 0.005 0.000 0.686 75 G HA3 0.450 4.413 3.960 0.005 0.000 0.686 75 G C -0.647 173.968 174.900 -0.476 0.000 1.246 75 G CA 0.099 44.745 45.100 -0.757 0.000 0.795 75 G HN 1.354 nan 8.290 nan 0.000 0.627 76 K N -1.267 118.905 120.400 -0.379 0.000 2.555 76 K HA 0.838 5.161 4.320 0.005 0.000 0.279 76 K C 0.291 176.960 176.600 0.115 0.000 0.986 76 K CA -0.345 55.881 56.287 -0.102 0.000 0.880 76 K CB 1.496 33.885 32.500 -0.185 0.000 1.474 76 K HN 1.507 nan 8.250 nan 0.000 0.433 77 S N 0.148 115.948 115.700 0.167 0.000 2.671 77 S HA 0.284 4.757 4.470 0.005 0.000 0.272 77 S C 1.308 175.966 174.600 0.096 0.000 1.174 77 S CA -0.617 57.702 58.200 0.199 0.000 1.004 77 S CB 0.100 63.525 63.200 0.375 0.000 1.077 77 S HN 0.828 nan 8.310 nan 0.000 0.553 78 I N -2.493 117.979 120.570 -0.162 0.000 3.564 78 I HA 0.231 4.403 4.170 0.005 0.000 0.294 78 I C 0.195 176.095 176.117 -0.362 0.000 1.289 78 I CA 0.339 61.498 61.300 -0.233 0.000 1.325 78 I CB -0.443 37.249 38.000 -0.513 0.000 1.039 78 I HN 0.515 nan 8.210 nan 0.000 0.474 79 Y N 2.391 122.685 120.300 -0.010 0.000 2.607 79 Y HA 0.629 5.182 4.550 0.006 0.000 0.266 79 Y C 1.271 177.190 175.900 0.031 0.000 1.178 79 Y CA -0.248 57.832 58.100 -0.034 0.000 1.226 79 Y CB -0.061 38.321 38.460 -0.129 0.000 1.144 79 Y HN 0.380 nan 8.280 nan 0.000 0.528 80 G N -0.281 108.599 108.800 0.133 0.000 2.409 80 G HA2 -0.198 3.764 3.960 0.005 0.000 0.421 80 G HA3 -0.198 3.764 3.960 0.005 0.000 0.421 80 G C 0.492 175.450 174.900 0.097 0.000 1.259 80 G CA -0.239 44.922 45.100 0.102 0.000 1.011 80 G HN 0.013 nan 8.290 nan 0.000 0.497 81 E N 0.474 120.713 120.200 0.066 0.000 2.051 81 E HA -0.013 4.340 4.350 0.005 0.000 0.192 81 E C 0.986 177.652 176.600 0.109 0.000 0.991 81 E CA 1.459 57.885 56.400 0.044 0.000 0.799 81 E CB -0.056 29.650 29.700 0.010 0.000 0.748 81 E HN 0.461 nan 8.360 nan 0.000 0.449 82 K N -1.003 119.490 120.400 0.154 0.000 2.482 82 K HA 0.389 4.711 4.320 0.005 0.000 0.257 82 K C -0.780 175.997 176.600 0.295 0.000 0.969 82 K CA -0.716 55.674 56.287 0.172 0.000 0.842 82 K CB 1.998 34.534 32.500 0.059 0.000 1.359 82 K HN -0.109 nan 8.250 nan 0.000 0.441 83 F N -1.360 118.636 119.950 0.078 0.000 2.664 83 F HA 0.462 4.992 4.527 0.004 0.000 0.317 83 F C -0.332 175.476 175.800 0.013 0.000 1.108 83 F CA -1.282 56.741 58.000 0.040 0.000 0.957 83 F CB 0.585 39.613 39.000 0.046 0.000 1.365 83 F HN 0.412 nan 8.300 nan 0.000 0.475 84 E N 0.402 120.627 120.200 0.043 0.000 2.409 84 E HA 0.059 4.412 4.350 0.005 0.000 0.257 84 E C -1.111 175.400 176.600 -0.149 0.000 1.150 84 E CA -0.235 56.135 56.400 -0.051 0.000 0.942 84 E CB 0.365 30.071 29.700 0.011 0.000 0.979 84 E HN 0.592 nan 8.360 nan 0.000 0.447 85 D N 1.816 122.130 120.400 -0.143 0.000 2.338 85 D HA -0.004 4.639 4.640 0.005 0.000 0.255 85 D C 0.762 176.914 176.300 -0.248 0.000 1.237 85 D CA 0.123 53.981 54.000 -0.236 0.000 0.883 85 D CB 1.118 41.777 40.800 -0.235 0.000 1.087 85 D HN 0.619 nan 8.370 nan 0.000 0.485 86 E N 2.791 122.875 120.200 -0.194 0.000 2.028 86 E HA -0.198 4.154 4.350 0.005 0.000 0.191 86 E C 0.018 176.490 176.600 -0.213 0.000 0.988 86 E CA 1.028 57.355 56.400 -0.122 0.000 0.799 86 E CB 0.333 30.023 29.700 -0.018 0.000 0.755 86 E HN 0.636 nan 8.360 nan 0.000 0.447 87 N N -2.895 115.590 118.700 -0.358 0.000 3.227 87 N HA 0.124 4.867 4.740 0.005 0.000 0.241 87 N C -1.453 173.729 175.510 -0.548 0.000 1.480 87 N CA -0.674 52.158 53.050 -0.363 0.000 0.886 87 N CB 0.078 38.493 38.487 -0.121 0.000 1.406 87 N HN -0.063 nan 8.380 nan 0.000 0.514 88 F N 0.037 120.013 119.950 0.044 0.000 2.818 88 F HA 0.538 5.066 4.527 0.003 0.000 0.369 88 F C 1.033 176.851 175.800 0.030 0.000 1.327 88 F CA -0.740 57.289 58.000 0.048 0.000 1.211 88 F CB -0.198 38.837 39.000 0.058 0.000 1.036 88 F HN 0.455 nan 8.300 nan 0.000 0.510 89 I N -0.224 120.412 120.570 0.109 0.000 2.179 89 I HA -0.206 3.967 4.170 0.005 0.000 0.242 89 I C 0.893 177.036 176.117 0.045 0.000 1.088 89 I CA 1.285 62.622 61.300 0.061 0.000 1.357 89 I CB -0.048 37.961 38.000 0.015 0.000 1.051 89 I HN 0.022 nan 8.210 nan 0.000 0.409 90 L N 1.009 122.254 121.223 0.035 0.000 2.379 90 L HA 0.320 4.662 4.340 0.005 0.000 0.269 90 L C -0.041 176.817 176.870 -0.019 0.000 1.084 90 L CA -0.582 54.248 54.840 -0.017 0.000 0.802 90 L CB 0.797 42.835 42.059 -0.035 0.000 1.175 90 L HN -0.037 nan 8.230 nan 0.000 0.448 91 K N -0.007 120.364 120.400 -0.049 0.000 2.313 91 K HA 0.403 4.726 4.320 0.005 0.000 0.235 91 K C -0.823 175.704 176.600 -0.121 0.000 1.035 91 K CA -0.902 55.361 56.287 -0.040 0.000 0.868 91 K CB 1.052 33.572 32.500 0.034 0.000 1.232 91 K HN 0.399 nan 8.250 nan 0.000 0.459 92 H N 0.522 119.594 119.070 0.002 0.000 2.726 92 H HA 0.102 4.660 4.556 0.004 0.000 0.244 92 H C 0.792 176.102 175.328 -0.029 0.000 1.669 92 H CA -0.050 55.982 56.048 -0.026 0.000 1.293 92 H CB -0.156 29.573 29.762 -0.055 0.000 1.640 92 H HN 0.598 nan 8.280 nan 0.000 0.553 93 T N -1.589 112.992 114.554 0.044 0.000 3.067 93 T HA 0.285 4.638 4.350 0.005 0.000 0.261 93 T C 1.140 175.863 174.700 0.038 0.000 1.110 93 T CA 0.417 62.538 62.100 0.035 0.000 1.113 93 T CB 0.428 69.303 68.868 0.012 0.000 0.917 93 T HN 0.573 nan 8.240 nan 0.000 0.499 94 G N 0.850 109.674 108.800 0.041 0.000 2.321 94 G HA2 0.479 4.442 3.960 0.005 0.000 0.296 94 G HA3 0.479 4.442 3.960 0.005 0.000 0.296 94 G C -3.329 171.597 174.900 0.044 0.000 1.287 94 G CA -1.177 43.949 45.100 0.044 0.000 0.846 94 G HN -0.015 nan 8.290 nan 0.000 0.508 95 P HA 0.339 nan 4.420 nan 0.000 0.265 95 P C 1.015 178.330 177.300 0.024 0.000 1.187 95 P CA 2.090 65.214 63.100 0.040 0.000 0.766 95 P CB 0.889 32.610 31.700 0.036 0.000 0.820 96 G N 2.083 110.896 108.800 0.021 0.000 2.195 96 G HA2 -0.201 3.761 3.960 0.005 0.000 0.246 96 G HA3 -0.201 3.761 3.960 0.005 0.000 0.246 96 G C 0.208 175.090 174.900 -0.030 0.000 0.984 96 G CA -0.532 44.572 45.100 0.008 0.000 0.633 96 G HN 0.462 nan 8.290 nan 0.000 0.525 97 I N 1.211 121.750 120.570 -0.053 0.000 2.618 97 I HA 0.319 4.492 4.170 0.005 0.000 0.284 97 I C 0.479 176.424 176.117 -0.287 0.000 1.146 97 I CA -0.461 60.753 61.300 -0.143 0.000 1.425 97 I CB 1.031 38.971 38.000 -0.100 0.000 1.383 97 I HN 0.159 nan 8.210 nan 0.000 0.562 98 L N 6.985 127.895 121.223 -0.520 0.000 2.296 98 L HA 0.469 4.812 4.340 0.005 0.000 0.286 98 L C -0.076 176.173 176.870 -1.034 0.000 1.023 98 L CA 0.417 54.751 54.840 -0.844 0.000 0.812 98 L CB 1.335 42.670 42.059 -1.206 0.000 1.223 98 L HN 0.667 nan 8.230 nan 0.000 0.421 99 S N 4.974 120.146 115.700 -0.880 0.000 2.618 99 S HA 0.732 5.205 4.470 0.005 0.000 0.277 99 S C -0.900 173.631 174.600 -0.114 0.000 1.138 99 S CA -0.862 57.000 58.200 -0.564 0.000 0.844 99 S CB 1.164 63.906 63.200 -0.763 0.000 1.127 99 S HN 0.515 nan 8.310 nan 0.000 0.474 100 M N 3.036 122.850 119.600 0.357 0.000 2.180 100 M HA 0.464 4.946 4.480 0.005 0.000 0.358 100 M C 0.481 177.206 176.300 0.708 0.000 1.233 100 M CA -0.419 55.179 55.300 0.496 0.000 1.114 100 M CB 0.507 33.304 32.600 0.329 0.000 1.594 100 M HN 0.807 nan 8.290 nan 0.000 0.467 101 A N 4.843 128.053 122.820 0.649 0.000 2.332 101 A HA 0.661 4.984 4.320 0.005 0.000 0.258 101 A C 0.221 178.024 177.584 0.364 0.000 1.087 101 A CA -0.387 51.980 52.037 0.551 0.000 0.802 101 A CB 0.485 19.690 19.000 0.341 0.000 1.042 101 A HN 1.043 nan 8.150 nan 0.000 0.489 102 N N -1.675 117.201 118.700 0.294 0.000 3.378 102 N HA 0.526 5.269 4.740 0.005 0.000 0.294 102 N C -0.726 174.845 175.510 0.101 0.000 1.544 102 N CA -0.220 52.908 53.050 0.129 0.000 0.872 102 N CB 1.344 39.851 38.487 0.033 0.000 1.670 102 N HN 0.730 nan 8.380 nan 0.000 0.551 103 A N -0.556 122.292 122.820 0.047 0.000 2.705 103 A HA 0.714 5.037 4.320 0.005 0.000 0.294 103 A C 0.568 178.165 177.584 0.022 0.000 1.039 103 A CA 0.302 52.365 52.037 0.042 0.000 1.005 103 A CB -0.634 18.383 19.000 0.029 0.000 1.192 103 A HN 1.397 nan 8.150 nan 0.000 0.513 104 G N -0.288 108.514 108.800 0.003 0.000 2.353 104 G HA2 0.191 4.154 3.960 0.005 0.000 0.615 104 G HA3 0.191 4.154 3.960 0.005 0.000 0.615 104 G C -3.434 171.458 174.900 -0.012 0.000 1.280 104 G CA -0.799 44.297 45.100 -0.006 0.000 1.000 104 G HN 0.054 nan 8.290 nan 0.000 0.516 105 P HA 0.204 nan 4.420 nan 0.000 0.261 105 P C 0.050 177.356 177.300 0.011 0.000 1.183 105 P CA 0.598 63.717 63.100 0.032 0.000 0.761 105 P CB 0.110 31.835 31.700 0.042 0.000 0.785 106 N N 0.726 119.424 118.700 -0.003 0.000 2.756 106 N HA -0.123 4.620 4.740 0.005 0.000 0.248 106 N C -0.262 175.210 175.510 -0.063 0.000 1.062 106 N CA 1.512 54.535 53.050 -0.045 0.000 0.696 106 N CB -1.997 36.483 38.487 -0.012 0.000 0.946 106 N HN 0.569 nan 8.380 nan 0.000 0.548 107 T N -3.706 110.797 114.554 -0.085 0.000 3.487 107 T HA 0.186 4.539 4.350 0.005 0.000 0.287 107 T C 0.080 174.714 174.700 -0.111 0.000 1.004 107 T CA -0.674 61.386 62.100 -0.067 0.000 0.977 107 T CB 0.362 69.216 68.868 -0.023 0.000 1.180 107 T HN 0.039 nan 8.240 nan 0.000 0.490 108 N N 1.178 119.704 118.700 -0.290 0.000 2.513 108 N HA 0.455 5.198 4.740 0.005 0.000 0.268 108 N C 0.716 176.130 175.510 -0.159 0.000 1.180 108 N CA 0.293 53.119 53.050 -0.373 0.000 0.948 108 N CB 1.787 39.669 38.487 -1.008 0.000 1.083 108 N HN 0.586 nan 8.380 nan 0.000 0.455 109 G N 0.261 109.099 108.800 0.062 0.000 2.844 109 G HA2 0.071 4.034 3.960 0.005 0.000 0.204 109 G HA3 0.071 4.034 3.960 0.005 0.000 0.204 109 G C 0.547 175.623 174.900 0.294 0.000 1.815 109 G CA 0.018 45.226 45.100 0.180 0.000 0.739 109 G HN 0.525 nan 8.290 nan 0.000 0.807 110 S N -0.894 114.963 115.700 0.263 0.000 2.604 110 S HA 0.298 4.771 4.470 0.005 0.000 0.235 110 S C 0.633 175.589 174.600 0.593 0.000 1.043 110 S CA -0.151 58.319 58.200 0.450 0.000 0.997 110 S CB 0.275 63.761 63.200 0.477 0.000 0.956 110 S HN 0.379 nan 8.310 nan 0.000 0.535 111 Q N 1.207 121.223 119.800 0.360 0.000 2.327 111 Q HA 0.538 4.881 4.340 0.005 0.000 0.254 111 Q C -0.835 175.407 176.000 0.403 0.000 0.952 111 Q CA -0.162 55.807 55.803 0.276 0.000 0.884 111 Q CB 0.697 29.524 28.738 0.148 0.000 1.224 111 Q HN 0.641 nan 8.270 nan 0.000 0.422 112 F N -0.086 120.058 119.950 0.324 0.000 2.664 112 F HA 0.785 5.315 4.527 0.004 0.000 0.317 112 F C -1.375 174.647 175.800 0.371 0.000 1.108 112 F CA -1.670 56.544 58.000 0.358 0.000 0.957 112 F CB 1.054 40.297 39.000 0.405 0.000 1.365 112 F HN 0.398 nan 8.300 nan 0.000 0.475 113 F N -0.304 119.773 119.950 0.211 0.000 2.613 113 F HA 0.823 5.353 4.527 0.004 0.000 0.310 113 F C -1.717 174.172 175.800 0.148 0.000 1.085 113 F CA -2.032 56.011 58.000 0.072 0.000 0.945 113 F CB 1.327 40.263 39.000 -0.107 0.000 1.298 113 F HN 0.468 nan 8.300 nan 0.000 0.455 114 I N 2.626 123.366 120.570 0.284 0.000 2.339 114 I HA 0.342 4.515 4.170 0.005 0.000 0.290 114 I C -0.553 175.639 176.117 0.126 0.000 0.994 114 I CA -0.626 60.758 61.300 0.140 0.000 1.191 114 I CB 1.173 39.323 38.000 0.249 0.000 1.343 114 I HN 0.675 nan 8.210 nan 0.000 0.458 115 C N 3.798 123.145 119.300 0.078 0.000 2.601 115 C HA 0.209 4.672 4.460 0.005 0.000 0.409 115 C C 1.768 176.799 174.990 0.069 0.000 1.293 115 C CA -0.293 58.782 59.018 0.095 0.000 2.101 115 C CB 0.239 28.046 27.740 0.111 0.000 2.639 115 C HN 0.874 nan 8.230 nan 0.000 0.592 116 T N -1.261 113.338 114.554 0.076 0.000 3.092 116 T HA 0.530 4.882 4.350 0.005 0.000 0.258 116 T C 0.080 174.837 174.700 0.095 0.000 1.031 116 T CA 0.348 62.492 62.100 0.075 0.000 0.925 116 T CB 0.099 69.007 68.868 0.067 0.000 1.036 116 T HN 1.019 nan 8.240 nan 0.000 0.544 117 A N 0.954 123.846 122.820 0.121 0.000 2.602 117 A HA 0.680 5.003 4.320 0.005 0.000 0.290 117 A C -0.951 176.697 177.584 0.107 0.000 1.114 117 A CA -1.185 50.928 52.037 0.126 0.000 0.683 117 A CB 1.147 20.256 19.000 0.182 0.000 1.281 117 A HN 0.282 nan 8.150 nan 0.000 0.416 118 K N 0.712 121.166 120.400 0.090 0.000 2.447 118 K HA 0.306 4.628 4.320 0.005 0.000 0.281 118 K C -0.196 176.386 176.600 -0.030 0.000 1.031 118 K CA 1.043 57.363 56.287 0.055 0.000 1.019 118 K CB 0.163 32.703 32.500 0.068 0.000 0.918 118 K HN 0.763 nan 8.250 nan 0.000 0.476 119 T N 1.758 116.183 114.554 -0.215 0.000 3.466 119 T HA 0.088 4.441 4.350 0.005 0.000 0.297 119 T C 0.717 174.927 174.700 -0.817 0.000 1.640 119 T CA -0.814 60.735 62.100 -0.919 0.000 1.631 119 T CB 0.639 69.038 68.868 -0.780 0.000 0.928 119 T HN 0.733 nan 8.240 nan 0.000 0.688 120 E N 1.506 121.525 120.200 -0.302 0.000 2.333 120 E HA -0.186 4.167 4.350 0.005 0.000 0.198 120 E C 1.261 177.846 176.600 -0.025 0.000 1.007 120 E CA 0.802 57.164 56.400 -0.063 0.000 0.845 120 E CB -0.695 29.055 29.700 0.084 0.000 0.766 120 E HN 0.969 nan 8.360 nan 0.000 0.507 121 W N 0.929 122.234 121.300 0.007 0.000 2.611 121 W HA 0.140 4.803 4.660 0.004 0.000 0.251 121 W C 1.532 178.046 176.519 -0.009 0.000 1.265 121 W CA 0.135 57.473 57.345 -0.012 0.000 1.295 121 W CB -0.570 28.864 29.460 -0.043 0.000 1.129 121 W HN -0.101 nan 8.180 nan 0.000 0.630 122 L N 0.850 121.852 121.223 -0.368 0.000 2.585 122 L HA 0.126 4.468 4.340 0.005 0.000 0.226 122 L C 0.322 177.179 176.870 -0.021 0.000 1.113 122 L CA -0.117 54.571 54.840 -0.253 0.000 0.876 122 L CB -0.700 40.930 42.059 -0.716 0.000 1.072 122 L HN -0.223 nan 8.230 nan 0.000 0.468 123 D N 1.049 121.482 120.400 0.055 0.000 2.455 123 D HA 0.239 4.882 4.640 0.005 0.000 0.241 123 D C 1.292 177.588 176.300 -0.006 0.000 1.138 123 D CA 1.291 55.404 54.000 0.189 0.000 0.877 123 D CB 1.202 42.087 40.800 0.143 0.000 1.187 123 D HN 0.240 nan 8.370 nan 0.000 0.451 124 G N 2.017 110.725 108.800 -0.153 0.000 2.179 124 G HA2 -0.378 3.585 3.960 0.005 0.000 0.260 124 G HA3 -0.378 3.585 3.960 0.005 0.000 0.260 124 G C 1.031 175.231 174.900 -1.167 0.000 0.977 124 G CA 0.658 45.324 45.100 -0.723 0.000 0.641 124 G HN 0.534 nan 8.290 nan 0.000 0.533 125 K N -0.828 119.287 120.400 -0.474 0.000 2.435 125 K HA 0.214 4.536 4.320 0.005 0.000 0.199 125 K C 0.289 176.842 176.600 -0.079 0.000 1.153 125 K CA -0.030 56.094 56.287 -0.272 0.000 0.974 125 K CB 0.620 33.089 32.500 -0.052 0.000 0.997 125 K HN 0.495 nan 8.250 nan 0.000 0.547 126 H N 0.429 119.723 119.070 0.372 0.000 2.667 126 H HA 0.232 4.791 4.556 0.005 0.000 0.353 126 H C -1.002 174.676 175.328 0.583 0.000 1.072 126 H CA -0.744 55.611 56.048 0.511 0.000 1.214 126 H CB 2.232 32.332 29.762 0.564 0.000 1.600 126 H HN -0.236 nan 8.280 nan 0.000 0.527 127 V N 4.482 124.690 119.914 0.489 0.000 2.427 127 V HA 0.004 4.127 4.120 0.005 0.000 0.268 127 V C 0.591 176.844 176.094 0.265 0.000 1.046 127 V CA -0.366 62.115 62.300 0.300 0.000 0.970 127 V CB 0.834 32.713 31.823 0.093 0.000 1.001 127 V HN 0.415 nan 8.190 nan 0.000 0.476 128 V N 7.251 127.231 119.914 0.109 0.000 2.530 128 V HA 0.227 4.350 4.120 0.005 0.000 0.282 128 V C 0.534 176.689 176.094 0.101 0.000 1.048 128 V CA 0.277 62.535 62.300 -0.071 0.000 0.997 128 V CB 0.724 32.414 31.823 -0.222 0.000 0.987 128 V HN 0.944 nan 8.190 nan 0.000 0.477 129 F N 1.885 121.782 119.950 -0.089 0.000 2.915 129 F HA 0.792 5.321 4.527 0.004 0.000 0.347 129 F C 0.446 176.026 175.800 -0.366 0.000 1.104 129 F CA -0.016 57.938 58.000 -0.077 0.000 1.126 129 F CB 0.078 39.015 39.000 -0.106 0.000 1.145 129 F HN 0.561 nan 8.300 nan 0.000 0.541 130 G N 1.043 109.213 108.800 -1.051 0.000 2.548 130 G HA2 0.568 4.531 3.960 0.005 0.000 0.301 130 G HA3 0.568 4.531 3.960 0.005 0.000 0.301 130 G C -2.085 172.263 174.900 -0.920 0.000 1.349 130 G CA -0.799 43.492 45.100 -1.349 0.000 0.792 130 G HN 0.388 nan 8.290 nan 0.000 0.481 131 K N -1.333 118.674 120.400 -0.654 0.000 2.556 131 K HA 0.693 5.016 4.320 0.005 0.000 0.274 131 K C -1.210 175.352 176.600 -0.063 0.000 0.966 131 K CA -0.914 55.236 56.287 -0.228 0.000 0.865 131 K CB 2.053 34.552 32.500 -0.002 0.000 1.444 131 K HN 0.381 nan 8.250 nan 0.000 0.433 132 V N 2.790 122.710 119.914 0.009 0.000 2.529 132 V HA 0.011 4.133 4.120 0.005 0.000 0.292 132 V C 1.236 177.274 176.094 -0.094 0.000 1.028 132 V CA 0.216 62.475 62.300 -0.069 0.000 1.074 132 V CB 0.875 32.654 31.823 -0.074 0.000 0.958 132 V HN 0.898 nan 8.190 nan 0.000 0.481 133 K N 2.819 123.131 120.400 -0.147 0.000 2.190 133 K HA 0.202 4.525 4.320 0.005 0.000 0.202 133 K C 0.280 176.822 176.600 -0.096 0.000 1.045 133 K CA 0.468 56.701 56.287 -0.090 0.000 0.976 133 K CB 0.516 32.970 32.500 -0.077 0.000 0.849 133 K HN 0.749 nan 8.250 nan 0.000 0.468 134 E N -2.096 118.017 120.200 -0.145 0.000 2.390 134 E HA 0.422 4.775 4.350 0.005 0.000 0.277 134 E C -0.891 175.619 176.600 -0.150 0.000 0.939 134 E CA 0.184 56.516 56.400 -0.114 0.000 0.769 134 E CB 2.147 31.794 29.700 -0.089 0.000 1.251 134 E HN 0.258 nan 8.360 nan 0.000 0.450 135 G N 1.420 110.160 108.800 -0.101 0.000 2.132 135 G HA2 -0.299 3.664 3.960 0.005 0.000 0.228 135 G HA3 -0.299 3.664 3.960 0.005 0.000 0.228 135 G C 0.778 175.629 174.900 -0.081 0.000 1.000 135 G CA 0.431 45.477 45.100 -0.090 0.000 0.693 135 G HN 0.441 nan 8.290 nan 0.000 0.515 136 M N 1.841 121.401 119.600 -0.067 0.000 2.279 136 M HA -0.024 4.458 4.480 0.005 0.000 0.264 136 M C 2.398 178.685 176.300 -0.022 0.000 1.062 136 M CA 2.322 57.597 55.300 -0.041 0.000 1.099 136 M CB -0.432 32.151 32.600 -0.028 0.000 1.394 136 M HN 0.563 nan 8.290 nan 0.000 0.426 137 N N 0.221 118.908 118.700 -0.020 0.000 2.244 137 N HA -0.164 4.579 4.740 0.005 0.000 0.183 137 N C 1.412 176.921 175.510 -0.002 0.000 1.016 137 N CA 1.488 54.532 53.050 -0.010 0.000 0.866 137 N CB -0.730 37.752 38.487 -0.008 0.000 0.980 137 N HN 0.345 nan 8.380 nan 0.000 0.430 138 I N 1.084 121.651 120.570 -0.005 0.000 2.353 138 I HA -0.086 4.087 4.170 0.005 0.000 0.248 138 I C 2.369 178.489 176.117 0.006 0.000 1.119 138 I CA 0.367 61.674 61.300 0.011 0.000 1.417 138 I CB -1.059 36.949 38.000 0.014 0.000 1.078 138 I HN -0.052 nan 8.210 nan 0.000 0.421 139 V N 1.153 121.061 119.914 -0.009 0.000 2.343 139 V HA -0.256 3.867 4.120 0.005 0.000 0.247 139 V C 2.445 178.535 176.094 -0.006 0.000 1.051 139 V CA 1.671 63.963 62.300 -0.013 0.000 1.036 139 V CB -0.721 31.105 31.823 0.005 0.000 0.654 139 V HN 0.420 nan 8.190 nan 0.000 0.451 140 E N 0.386 120.586 120.200 -0.001 0.000 2.085 140 E HA -0.214 4.139 4.350 0.005 0.000 0.194 140 E C 2.329 178.922 176.600 -0.011 0.000 0.994 140 E CA 1.345 57.742 56.400 -0.004 0.000 0.801 140 E CB -0.374 29.324 29.700 -0.005 0.000 0.743 140 E HN 0.614 nan 8.360 nan 0.000 0.453 141 A N 1.098 123.922 122.820 0.006 0.000 1.902 141 A HA -0.204 4.118 4.320 0.005 0.000 0.217 141 A C 2.168 179.792 177.584 0.067 0.000 1.181 141 A CA 1.452 53.502 52.037 0.022 0.000 0.623 141 A CB -0.491 18.554 19.000 0.076 0.000 0.818 141 A HN 0.144 nan 8.150 nan 0.000 0.443 142 M N -0.739 118.921 119.600 0.100 0.000 2.149 142 M HA -0.207 4.276 4.480 0.005 0.000 0.261 142 M C 1.940 178.315 176.300 0.126 0.000 1.064 142 M CA 1.735 57.135 55.300 0.166 0.000 1.102 142 M CB -0.521 32.066 32.600 -0.023 0.000 1.369 142 M HN 0.472 nan 8.290 nan 0.000 0.408 143 E N -0.010 120.202 120.200 0.019 0.000 2.209 143 E HA -0.211 4.141 4.350 0.005 0.000 0.196 143 E C 1.945 178.503 176.600 -0.069 0.000 0.993 143 E CA 0.956 57.353 56.400 -0.004 0.000 0.819 143 E CB -0.098 29.597 29.700 -0.009 0.000 0.745 143 E HN 0.339 nan 8.360 nan 0.000 0.477 144 R N -0.331 120.041 120.500 -0.212 0.000 2.241 144 R HA -0.095 4.247 4.340 0.005 0.000 0.224 144 R C 1.226 177.235 176.300 -0.486 0.000 1.101 144 R CA 0.861 56.726 56.100 -0.392 0.000 0.995 144 R CB -0.145 29.813 30.300 -0.570 0.000 0.870 144 R HN 0.156 nan 8.270 nan 0.000 0.463 145 F N -1.298 118.659 119.950 0.010 0.000 2.765 145 F HA 0.337 4.867 4.527 0.004 0.000 0.302 145 F C 1.587 177.401 175.800 0.024 0.000 1.111 145 F CA -0.078 57.933 58.000 0.017 0.000 1.359 145 F CB -0.223 38.788 39.000 0.018 0.000 1.097 145 F HN -0.041 nan 8.300 nan 0.000 0.577 146 G N -0.336 108.536 108.800 0.120 0.000 2.532 146 G HA2 0.542 4.505 3.960 0.005 0.000 0.291 146 G HA3 0.542 4.505 3.960 0.005 0.000 0.291 146 G C -0.560 174.381 174.900 0.069 0.000 1.349 146 G CA -0.035 45.124 45.100 0.099 0.000 1.038 146 G HN 0.198 nan 8.290 nan 0.000 0.518 147 S N -2.360 113.379 115.700 0.065 0.000 2.625 147 S HA 0.400 4.873 4.470 0.005 0.000 0.271 147 S C 0.897 175.529 174.600 0.054 0.000 1.161 147 S CA -0.631 57.599 58.200 0.051 0.000 0.820 147 S CB 1.938 65.169 63.200 0.051 0.000 1.137 147 S HN 0.626 nan 8.310 nan 0.000 0.470 148 R N 1.161 121.685 120.500 0.041 0.000 2.105 148 R HA -0.144 4.199 4.340 0.005 0.000 0.239 148 R C 1.227 177.552 176.300 0.042 0.000 1.135 148 R CA 2.306 58.428 56.100 0.037 0.000 0.967 148 R CB -0.773 29.537 30.300 0.016 0.000 0.861 148 R HN 0.856 nan 8.270 nan 0.000 0.442 149 N N -1.130 117.593 118.700 0.039 0.000 2.398 149 N HA 0.037 4.780 4.740 0.005 0.000 0.188 149 N C 1.043 176.586 175.510 0.055 0.000 1.122 149 N CA 1.054 54.128 53.050 0.041 0.000 0.866 149 N CB 0.544 39.050 38.487 0.032 0.000 0.970 149 N HN 0.347 nan 8.380 nan 0.000 0.462 150 G N -0.413 108.425 108.800 0.063 0.000 2.254 150 G HA2 -0.274 3.689 3.960 0.005 0.000 0.225 150 G HA3 -0.274 3.689 3.960 0.005 0.000 0.225 150 G C -0.191 174.748 174.900 0.065 0.000 1.003 150 G CA -0.028 45.110 45.100 0.064 0.000 0.622 150 G HN 0.434 nan 8.290 nan 0.000 0.507 151 K N 1.999 122.439 120.400 0.068 0.000 2.355 151 K HA 0.447 4.770 4.320 0.005 0.000 0.270 151 K C 0.833 177.485 176.600 0.087 0.000 1.003 151 K CA 0.733 57.065 56.287 0.076 0.000 0.957 151 K CB 0.616 33.156 32.500 0.066 0.000 0.939 151 K HN 0.433 nan 8.250 nan 0.000 0.482 152 T N -1.972 112.642 114.554 0.100 0.000 2.928 152 T HA 0.132 4.484 4.350 0.005 0.000 0.284 152 T C 1.143 175.915 174.700 0.119 0.000 1.008 152 T CA -0.796 61.380 62.100 0.126 0.000 1.057 152 T CB 1.562 70.509 68.868 0.131 0.000 1.018 152 T HN 0.530 nan 8.240 nan 0.000 0.493 153 S N 0.140 115.937 115.700 0.162 0.000 2.478 153 S HA 0.245 4.717 4.470 0.005 0.000 0.222 153 S C 0.364 175.025 174.600 0.102 0.000 1.008 153 S CA -0.125 58.160 58.200 0.141 0.000 0.928 153 S CB -0.275 63.036 63.200 0.184 0.000 0.781 153 S HN 0.617 nan 8.310 nan 0.000 0.518 154 K N 0.943 121.376 120.400 0.056 0.000 2.400 154 K HA 0.605 4.928 4.320 0.005 0.000 0.246 154 K C -1.140 175.414 176.600 -0.077 0.000 0.995 154 K CA -0.786 55.450 56.287 -0.086 0.000 0.840 154 K CB 1.257 33.542 32.500 -0.358 0.000 1.293 154 K HN -0.010 nan 8.250 nan 0.000 0.445 155 K N 2.011 122.365 120.400 -0.076 0.000 2.285 155 K HA 0.312 4.635 4.320 0.005 0.000 0.286 155 K C -0.845 175.729 176.600 -0.043 0.000 1.072 155 K CA -0.104 56.169 56.287 -0.023 0.000 0.913 155 K CB 0.316 32.809 32.500 -0.011 0.000 1.067 155 K HN 0.411 nan 8.250 nan 0.000 0.479 156 I N 5.474 126.061 120.570 0.029 0.000 2.328 156 I HA 0.235 4.408 4.170 0.005 0.000 0.287 156 I C 0.140 176.371 176.117 0.191 0.000 1.012 156 I CA -0.394 60.943 61.300 0.062 0.000 1.195 156 I CB 0.451 38.508 38.000 0.094 0.000 1.350 156 I HN 0.807 nan 8.210 nan 0.000 0.464 157 T N 3.732 118.375 114.554 0.148 0.000 2.930 157 T HA 0.717 5.070 4.350 0.005 0.000 0.290 157 T C -0.095 174.710 174.700 0.174 0.000 1.052 157 T CA -0.760 61.437 62.100 0.161 0.000 1.017 157 T CB 2.155 71.070 68.868 0.079 0.000 1.137 157 T HN 0.272 nan 8.240 nan 0.000 0.511 158 I N 2.372 123.007 120.570 0.108 0.000 2.269 158 I HA 0.345 4.518 4.170 0.005 0.000 0.293 158 I C 1.575 177.701 176.117 0.016 0.000 1.106 158 I CA -0.785 60.526 61.300 0.018 0.000 1.248 158 I CB 0.652 38.495 38.000 -0.262 0.000 1.444 158 I HN 0.961 nan 8.210 nan 0.000 0.497 159 A N 4.215 127.073 122.820 0.064 0.000 1.930 159 A HA -0.088 4.234 4.320 0.005 0.000 0.217 159 A C 0.762 178.381 177.584 0.058 0.000 1.175 159 A CA 1.446 53.519 52.037 0.060 0.000 0.627 159 A CB -0.076 18.971 19.000 0.078 0.000 0.815 159 A HN 0.664 nan 8.150 nan 0.000 0.443 160 D N -3.380 117.067 120.400 0.079 0.000 2.599 160 D HA 0.524 5.167 4.640 0.005 0.000 0.252 160 D C -1.275 175.013 176.300 -0.020 0.000 1.232 160 D CA 0.256 54.301 54.000 0.075 0.000 0.819 160 D CB 1.840 42.758 40.800 0.197 0.000 1.401 160 D HN 0.593 nan 8.370 nan 0.000 0.429 161 C N 0.073 119.237 119.300 -0.228 0.000 3.303 161 C HA 1.085 5.548 4.460 0.005 0.000 0.340 161 C C -0.004 174.578 174.990 -0.680 0.000 1.274 161 C CA -0.028 58.618 59.018 -0.620 0.000 1.234 161 C CB 1.107 28.724 27.740 -0.205 0.000 1.532 161 C HN 0.888 nan 8.230 nan 0.000 0.483 162 G N 0.272 108.538 108.800 -0.891 0.000 2.325 162 G HA2 0.518 4.480 3.960 0.005 0.000 0.295 162 G HA3 0.518 4.480 3.960 0.005 0.000 0.295 162 G C -2.384 172.485 174.900 -0.051 0.000 1.274 162 G CA -0.359 44.577 45.100 -0.274 0.000 0.857 162 G HN 1.126 nan 8.290 nan 0.000 0.499 163 Q N -0.568 119.306 119.800 0.124 0.000 2.282 163 Q HA 0.656 4.999 4.340 0.005 0.000 0.260 163 Q C 0.177 176.318 176.000 0.234 0.000 0.964 163 Q CA -0.702 55.198 55.803 0.162 0.000 0.880 163 Q CB 1.628 30.415 28.738 0.083 0.000 1.286 163 Q HN 0.435 nan 8.270 nan 0.000 0.445 164 L N 1.811 123.170 121.223 0.225 0.000 2.316 164 L HA 0.384 4.727 4.340 0.005 0.000 0.207 164 L C 0.750 177.673 176.870 0.087 0.000 1.070 164 L CA 0.389 55.322 54.840 0.154 0.000 0.820 164 L CB 0.409 42.544 42.059 0.127 0.000 0.992 164 L HN 0.700 nan 8.230 nan 0.000 0.466 165 E N 0.000 120.250 120.200 0.083 0.000 2.725 165 E HA 0.000 4.353 4.350 0.005 0.000 0.291 165 E CA 0.000 56.434 56.400 0.057 0.000 0.976 165 E CB 0.000 29.729 29.700 0.048 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440