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 1m9x_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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 V N 0.717 120.651 119.914 0.034 0.000 2.446 2 V HA -0.030 4.090 4.120 -0.000 0.000 0.244 2 V C 0.622 176.744 176.094 0.048 0.000 1.039 2 V CA 1.324 63.647 62.300 0.038 0.000 1.045 2 V CB -0.301 31.546 31.823 0.041 0.000 0.681 2 V HN 0.692 nan 8.190 nan 0.000 0.459 3 N N 1.466 120.201 118.700 0.058 0.000 2.422 3 N HA 0.307 5.047 4.740 -0.000 0.000 0.264 3 N C -2.556 172.976 175.510 0.038 0.000 1.063 3 N CA -1.432 51.655 53.050 0.061 0.000 0.959 3 N CB 0.907 39.451 38.487 0.094 0.000 1.087 3 N HN 0.268 nan 8.380 nan 0.000 0.483 4 P HA 0.226 nan 4.420 nan 0.000 0.274 4 P C -0.519 176.800 177.300 0.032 0.000 1.246 4 P CA -0.240 62.882 63.100 0.036 0.000 0.795 4 P CB 0.735 32.461 31.700 0.044 0.000 1.006 5 T N 0.366 114.952 114.554 0.053 0.000 2.824 5 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 5 T C -0.319 174.454 174.700 0.121 0.000 0.993 5 T CA -0.400 61.741 62.100 0.069 0.000 0.967 5 T CB 1.075 69.978 68.868 0.059 0.000 0.960 5 T HN 0.065 nan 8.240 nan 0.000 0.441 6 V N 4.126 124.139 119.914 0.165 0.000 2.815 6 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 6 V C -0.796 175.441 176.094 0.238 0.000 1.064 6 V CA -0.953 61.455 62.300 0.179 0.000 0.952 6 V CB 1.548 33.496 31.823 0.209 0.000 1.020 6 V HN 0.860 nan 8.190 nan 0.000 0.439 7 F N 2.300 122.349 119.950 0.165 0.000 2.561 7 F HA 0.880 5.407 4.527 0.000 0.000 0.321 7 F C -1.522 174.508 175.800 0.384 0.000 1.065 7 F CA -1.336 56.750 58.000 0.142 0.000 0.934 7 F CB 1.391 40.441 39.000 0.083 0.000 1.215 7 F HN 0.204 nan 8.300 nan 0.000 0.471 8 F N 1.391 121.526 119.950 0.308 0.000 2.507 8 F HA 0.381 4.908 4.527 0.000 0.000 0.325 8 F C -0.566 175.437 175.800 0.338 0.000 1.116 8 F CA -1.548 56.613 58.000 0.267 0.000 0.930 8 F CB 1.747 40.967 39.000 0.367 0.000 1.146 8 F HN 0.477 nan 8.300 nan 0.000 0.447 9 D N 4.032 124.718 120.400 0.476 0.000 2.317 9 D HA 0.317 4.957 4.640 -0.000 0.000 0.234 9 D C 0.073 176.507 176.300 0.224 0.000 1.112 9 D CA -0.057 54.127 54.000 0.307 0.000 0.840 9 D CB 1.627 42.588 40.800 0.268 0.000 1.078 9 D HN 0.100 nan 8.370 nan 0.000 0.486 10 I N 1.624 122.308 120.570 0.189 0.000 2.440 10 I HA 0.501 4.671 4.170 -0.000 0.000 0.294 10 I C 0.557 176.722 176.117 0.080 0.000 0.995 10 I CA -0.752 60.636 61.300 0.146 0.000 1.306 10 I CB 1.122 39.199 38.000 0.129 0.000 1.407 10 I HN 0.258 nan 8.210 nan 0.000 0.501 11 A N 6.016 128.867 122.820 0.052 0.000 2.413 11 A HA 0.810 5.130 4.320 -0.000 0.000 0.307 11 A C -1.064 176.488 177.584 -0.052 0.000 1.087 11 A CA -0.513 51.529 52.037 0.009 0.000 0.750 11 A CB 1.839 20.849 19.000 0.016 0.000 1.296 11 A HN 0.389 nan 8.150 nan 0.000 0.423 12 V N 2.029 121.884 119.914 -0.098 0.000 2.443 12 V HA 0.349 4.469 4.120 -0.000 0.000 0.293 12 V C -0.673 175.339 176.094 -0.136 0.000 1.021 12 V CA -0.416 61.751 62.300 -0.220 0.000 0.848 12 V CB 1.196 32.804 31.823 -0.358 0.000 0.998 12 V HN 0.985 nan 8.190 nan 0.000 0.424 13 D N 4.557 124.884 120.400 -0.121 0.000 2.692 13 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 13 D C 1.388 177.667 176.300 -0.035 0.000 1.172 13 D CA 1.921 55.884 54.000 -0.061 0.000 0.636 13 D CB -0.925 39.847 40.800 -0.047 0.000 1.028 13 D HN 1.387 nan 8.370 nan 0.000 0.419 14 G N -1.011 107.771 108.800 -0.030 0.000 2.253 14 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.251 14 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.251 14 G C 0.055 174.952 174.900 -0.005 0.000 0.998 14 G CA 0.308 45.401 45.100 -0.012 0.000 0.621 14 G HN 0.393 nan 8.290 nan 0.000 0.524 15 E N 1.712 121.905 120.200 -0.011 0.000 2.227 15 E HA 0.441 4.791 4.350 -0.000 0.000 0.282 15 E C -2.482 174.123 176.600 0.008 0.000 1.015 15 E CA -2.191 54.211 56.400 0.003 0.000 0.823 15 E CB 1.164 30.868 29.700 0.007 0.000 1.081 15 E HN 0.164 nan 8.360 nan 0.000 0.396 16 P HA -0.025 nan 4.420 nan 0.000 0.263 16 P C 0.287 177.607 177.300 0.034 0.000 1.195 16 P CA -0.006 63.111 63.100 0.029 0.000 0.762 16 P CB 0.554 32.271 31.700 0.029 0.000 0.799 17 L N 3.592 124.840 121.223 0.041 0.000 2.347 17 L HA 0.557 4.897 4.340 -0.000 0.000 0.196 17 L C 0.887 177.787 176.870 0.049 0.000 1.072 17 L CA 1.800 56.671 54.840 0.052 0.000 0.817 17 L CB -0.520 41.574 42.059 0.058 0.000 1.029 17 L HN 0.610 nan 8.230 nan 0.000 0.478 18 G N -0.836 107.997 108.800 0.055 0.000 2.324 18 G HA2 0.228 4.188 3.960 -0.000 0.000 0.293 18 G HA3 0.228 4.188 3.960 -0.000 0.000 0.293 18 G C -1.622 173.321 174.900 0.071 0.000 1.297 18 G CA -0.649 44.480 45.100 0.047 0.000 0.853 18 G HN 0.222 nan 8.290 nan 0.000 0.535 19 R N -0.547 119.984 120.500 0.051 0.000 2.460 19 R HA 0.740 5.080 4.340 -0.000 0.000 0.303 19 R C -1.103 175.209 176.300 0.019 0.000 0.968 19 R CA -0.527 55.620 56.100 0.078 0.000 0.889 19 R CB 1.805 32.128 30.300 0.038 0.000 1.123 19 R HN 0.432 nan 8.270 nan 0.000 0.455 20 V N 3.392 123.318 119.914 0.020 0.000 2.604 20 V HA 0.432 4.552 4.120 -0.000 0.000 0.305 20 V C -0.494 175.366 176.094 -0.390 0.000 1.043 20 V CA -0.656 61.511 62.300 -0.221 0.000 0.888 20 V CB 1.842 33.507 31.823 -0.264 0.000 0.995 20 V HN 1.009 nan 8.190 nan 0.000 0.429 21 S N 3.504 118.900 115.700 -0.508 0.000 2.600 21 S HA 0.907 5.377 4.470 -0.000 0.000 0.300 21 S C -1.184 172.972 174.600 -0.740 0.000 1.087 21 S CA -0.634 57.313 58.200 -0.422 0.000 0.965 21 S CB 1.909 65.039 63.200 -0.116 0.000 1.089 21 S HN 0.334 nan 8.310 nan 0.000 0.496 22 F N 0.095 119.953 119.950 -0.153 0.000 2.565 22 F HA 0.509 5.036 4.527 0.000 0.000 0.313 22 F C 0.163 175.823 175.800 -0.233 0.000 1.091 22 F CA -0.816 57.034 58.000 -0.250 0.000 0.915 22 F CB 1.849 40.627 39.000 -0.370 0.000 1.208 22 F HN 0.769 nan 8.300 nan 0.000 0.453 23 E N 3.462 123.585 120.200 -0.129 0.000 2.259 23 E HA 0.465 4.815 4.350 -0.000 0.000 0.281 23 E C -1.433 174.859 176.600 -0.513 0.000 1.027 23 E CA -0.403 55.853 56.400 -0.240 0.000 0.838 23 E CB 0.798 30.373 29.700 -0.207 0.000 1.066 23 E HN 0.603 nan 8.360 nan 0.000 0.401 24 L N 5.074 126.089 121.223 -0.347 0.000 2.287 24 L HA 0.325 4.665 4.340 -0.000 0.000 0.287 24 L C -0.591 176.145 176.870 -0.223 0.000 1.022 24 L CA -0.937 53.700 54.840 -0.339 0.000 0.814 24 L CB 0.721 42.743 42.059 -0.062 0.000 1.217 24 L HN 0.616 nan 8.230 nan 0.000 0.420 25 F N 2.246 122.206 119.950 0.016 0.000 2.661 25 F HA 0.197 4.724 4.527 -0.000 0.000 0.356 25 F C 1.461 177.283 175.800 0.037 0.000 1.244 25 F CA -0.462 57.547 58.000 0.016 0.000 1.290 25 F CB -0.325 38.671 39.000 -0.007 0.000 1.677 25 F HN 0.600 nan 8.300 nan 0.000 0.649 26 A N 0.846 123.770 122.820 0.173 0.000 2.019 26 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 26 A C 2.035 179.679 177.584 0.100 0.000 1.164 26 A CA 1.622 53.727 52.037 0.114 0.000 0.644 26 A CB -0.537 18.509 19.000 0.077 0.000 0.805 26 A HN 0.565 nan 8.150 nan 0.000 0.449 27 D N -0.867 119.601 120.400 0.114 0.000 2.350 27 D HA -0.105 4.535 4.640 -0.000 0.000 0.216 27 D C 1.359 177.693 176.300 0.055 0.000 0.968 27 D CA 1.038 55.081 54.000 0.073 0.000 0.894 27 D CB 0.006 40.844 40.800 0.062 0.000 0.909 27 D HN 0.321 nan 8.370 nan 0.000 0.520 28 K N -0.236 120.213 120.400 0.081 0.000 2.443 28 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 28 K C 0.619 177.253 176.600 0.056 0.000 1.278 28 K CA 0.613 56.926 56.287 0.044 0.000 0.925 28 K CB 1.596 34.103 32.500 0.013 0.000 1.225 28 K HN 0.220 nan 8.250 nan 0.000 0.514 29 V N 0.566 120.539 119.914 0.098 0.000 2.405 29 V HA 0.279 4.399 4.120 -0.000 0.000 0.253 29 V C -2.143 174.000 176.094 0.081 0.000 0.963 29 V CA -1.364 60.987 62.300 0.086 0.000 1.003 29 V CB 1.178 33.077 31.823 0.126 0.000 1.251 29 V HN -0.142 nan 8.190 nan 0.000 0.520 30 P HA -0.184 nan 4.420 nan 0.000 0.216 30 P C 1.473 178.792 177.300 0.031 0.000 1.150 30 P CA 1.479 64.605 63.100 0.044 0.000 0.837 30 P CB 0.604 32.319 31.700 0.025 0.000 0.786 31 K N -0.405 119.997 120.400 0.003 0.000 2.057 31 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 31 K C 1.974 178.576 176.600 0.003 0.000 1.050 31 K CA 1.703 57.967 56.287 -0.039 0.000 0.935 31 K CB -0.328 32.048 32.500 -0.207 0.000 0.715 31 K HN 0.036 nan 8.250 nan 0.000 0.439 32 T N 0.708 115.298 114.554 0.059 0.000 2.812 32 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 32 T C 1.856 176.486 174.700 -0.117 0.000 1.042 32 T CA 1.091 63.222 62.100 0.052 0.000 1.140 32 T CB -0.189 68.698 68.868 0.031 0.000 0.870 32 T HN 0.348 nan 8.240 nan 0.000 0.445 33 A N 1.757 124.579 122.820 0.003 0.000 1.858 33 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 33 A C 2.231 179.857 177.584 0.069 0.000 1.190 33 A CA 2.047 54.130 52.037 0.078 0.000 0.617 33 A CB -0.679 18.390 19.000 0.114 0.000 0.827 33 A HN 0.468 nan 8.150 nan 0.000 0.443 34 E N 0.485 120.708 120.200 0.038 0.000 2.110 34 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 34 E C 1.791 178.357 176.600 -0.057 0.000 0.988 34 E CA 1.708 58.111 56.400 0.005 0.000 0.804 34 E CB -0.458 29.253 29.700 0.017 0.000 0.745 34 E HN 0.644 nan 8.360 nan 0.000 0.458 35 N N -0.831 117.823 118.700 -0.077 0.000 2.043 35 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 35 N C 1.646 177.128 175.510 -0.047 0.000 1.037 35 N CA 1.737 54.688 53.050 -0.164 0.000 0.851 35 N CB -0.508 37.906 38.487 -0.121 0.000 1.027 35 N HN 0.298 nan 8.380 nan 0.000 0.422 36 F N 1.048 120.937 119.950 -0.103 0.000 2.206 36 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 36 F C 2.551 178.348 175.800 -0.006 0.000 1.090 36 F CA 0.949 58.963 58.000 0.023 0.000 1.323 36 F CB -0.254 38.765 39.000 0.031 0.000 1.028 36 F HN -0.001 nan 8.300 nan 0.000 0.492 37 R N 0.604 121.194 120.500 0.150 0.000 2.073 37 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 37 R C 2.305 178.533 176.300 -0.121 0.000 1.134 37 R CA 1.479 57.604 56.100 0.043 0.000 0.952 37 R CB -0.758 29.574 30.300 0.053 0.000 0.850 37 R HN 0.370 nan 8.270 nan 0.000 0.433 38 A N 1.174 123.891 122.820 -0.173 0.000 1.930 38 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 38 A C 2.257 179.603 177.584 -0.396 0.000 1.175 38 A CA 1.051 52.928 52.037 -0.266 0.000 0.627 38 A CB -0.463 18.364 19.000 -0.289 0.000 0.815 38 A HN 0.353 nan 8.150 nan 0.000 0.443 39 L N -0.330 120.601 121.223 -0.486 0.000 2.191 39 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 39 L C 2.582 179.033 176.870 -0.698 0.000 1.103 39 L CA 1.283 55.651 54.840 -0.786 0.000 0.769 39 L CB -0.291 41.028 42.059 -1.234 0.000 0.908 39 L HN 0.295 nan 8.230 nan 0.000 0.438 40 S N -1.097 114.347 115.700 -0.427 0.000 2.436 40 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 40 S C 2.007 176.467 174.600 -0.233 0.000 1.014 40 S CA 1.468 59.538 58.200 -0.218 0.000 0.950 40 S CB -0.131 62.983 63.200 -0.144 0.000 0.784 40 S HN 0.628 nan 8.310 nan 0.000 0.504 41 T N -1.873 112.536 114.554 -0.242 0.000 3.057 41 T HA 0.379 4.729 4.350 -0.000 0.000 0.254 41 T C 1.603 176.170 174.700 -0.221 0.000 1.094 41 T CA 0.898 62.880 62.100 -0.196 0.000 1.088 41 T CB 0.058 68.835 68.868 -0.153 0.000 0.934 41 T HN 0.496 nan 8.240 nan 0.000 0.497 42 G N 2.379 110.991 108.800 -0.313 0.000 2.179 42 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 42 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 42 G C 0.743 175.440 174.900 -0.338 0.000 0.977 42 G CA 0.634 45.529 45.100 -0.342 0.000 0.641 42 G HN 0.772 nan 8.290 nan 0.000 0.533 43 E N 0.143 120.162 120.200 -0.303 0.000 2.267 43 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 43 E C 1.638 178.050 176.600 -0.313 0.000 0.998 43 E CA 1.172 57.419 56.400 -0.254 0.000 0.830 43 E CB -0.147 29.433 29.700 -0.200 0.000 0.751 43 E HN 0.371 nan 8.360 nan 0.000 0.491 44 K N -0.020 120.079 120.400 -0.502 0.000 2.404 44 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 44 K C 1.160 177.395 176.600 -0.608 0.000 1.023 44 K CA 0.664 56.590 56.287 -0.602 0.000 1.094 44 K CB 0.799 32.735 32.500 -0.940 0.000 0.841 44 K HN 0.377 nan 8.250 nan 0.000 0.523 45 G N 1.821 110.337 108.800 -0.472 0.000 2.141 45 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 45 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 45 G C -0.058 174.785 174.900 -0.094 0.000 0.982 45 G CA 0.420 45.389 45.100 -0.220 0.000 0.662 45 G HN 0.359 nan 8.290 nan 0.000 0.527 46 F N -3.039 116.793 119.950 -0.195 0.000 2.713 46 F HA 0.835 5.363 4.527 0.000 0.000 0.311 46 F C 0.414 175.848 175.800 -0.610 0.000 1.141 46 F CA -0.611 57.220 58.000 -0.282 0.000 0.939 46 F CB 0.886 39.825 39.000 -0.102 0.000 1.325 46 F HN 1.267 nan 8.300 nan 0.000 0.453 47 G N 0.015 108.292 108.800 -0.871 0.000 2.368 47 G HA2 0.141 4.101 3.960 -0.000 0.000 0.269 47 G HA3 0.141 4.101 3.960 -0.000 0.000 0.269 47 G C -1.320 172.980 174.900 -0.999 0.000 1.291 47 G CA -0.433 43.899 45.100 -1.281 0.000 0.903 47 G HN 0.673 nan 8.290 nan 0.000 0.483 48 Y N 0.813 120.784 120.300 -0.548 0.000 2.457 48 Y HA 0.252 4.802 4.550 -0.000 0.000 0.292 48 Y C 1.937 177.681 175.900 -0.260 0.000 1.125 48 Y CA 0.698 58.598 58.100 -0.332 0.000 1.254 48 Y CB 0.006 38.246 38.460 -0.366 0.000 1.012 48 Y HN 0.388 nan 8.280 nan 0.000 0.555 49 K N 0.410 120.747 120.400 -0.106 0.000 2.472 49 K HA 0.200 4.520 4.320 -0.000 0.000 0.280 49 K C 1.206 177.794 176.600 -0.020 0.000 1.028 49 K CA 1.048 57.287 56.287 -0.079 0.000 1.045 49 K CB -0.108 32.342 32.500 -0.085 0.000 0.902 49 K HN 0.509 nan 8.250 nan 0.000 0.478 50 G N 2.274 111.070 108.800 -0.006 0.000 2.199 50 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 50 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 50 G C 0.113 175.051 174.900 0.064 0.000 0.982 50 G CA 0.495 45.610 45.100 0.025 0.000 0.632 50 G HN 0.859 nan 8.290 nan 0.000 0.529 51 S N -0.472 115.291 115.700 0.105 0.000 2.655 51 S HA 0.700 5.170 4.470 -0.000 0.000 0.265 51 S C 0.685 175.342 174.600 0.095 0.000 1.240 51 S CA 0.135 58.452 58.200 0.195 0.000 0.986 51 S CB 1.759 65.114 63.200 0.258 0.000 0.985 51 S HN 1.880 nan 8.310 nan 0.000 0.562 52 C N -0.810 118.567 119.300 0.128 0.000 2.779 52 C HA 0.807 5.267 4.460 -0.000 0.000 0.314 52 C C -0.737 174.286 174.990 0.055 0.000 1.231 52 C CA -1.325 57.759 59.018 0.111 0.000 1.652 52 C CB -0.263 27.560 27.740 0.139 0.000 2.198 52 C HN 0.732 nan 8.230 nan 0.000 0.483 53 F N 3.062 123.060 119.950 0.080 0.000 2.405 53 F HA 0.282 4.809 4.527 0.000 0.000 0.358 53 F C 2.043 177.857 175.800 0.024 0.000 1.151 53 F CA 0.036 58.055 58.000 0.032 0.000 1.161 53 F CB 0.189 39.212 39.000 0.039 0.000 1.245 53 F HN 0.812 nan 8.300 nan 0.000 0.545 54 H N 2.248 121.373 119.070 0.092 0.000 2.551 54 H HA 0.193 4.749 4.556 0.000 0.000 0.266 54 H C 0.316 175.697 175.328 0.088 0.000 0.964 54 H CA 0.091 56.187 56.048 0.079 0.000 1.180 54 H CB 0.384 30.171 29.762 0.042 0.000 1.408 54 H HN 0.491 nan 8.280 nan 0.000 0.563 55 R N 0.899 121.178 120.500 -0.370 0.000 2.531 55 R HA 0.455 4.795 4.340 -0.000 0.000 0.293 55 R C -1.923 174.336 176.300 -0.067 0.000 1.124 55 R CA -0.396 55.576 56.100 -0.213 0.000 0.945 55 R CB 1.108 31.203 30.300 -0.341 0.000 1.195 55 R HN 0.124 nan 8.270 nan 0.000 0.433 56 I N 6.491 127.078 120.570 0.028 0.000 2.468 56 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 56 I C -0.451 175.717 176.117 0.085 0.000 1.039 56 I CA -0.774 60.567 61.300 0.069 0.000 1.074 56 I CB 2.220 40.280 38.000 0.101 0.000 1.228 56 I HN 0.516 nan 8.210 nan 0.000 0.436 57 I N 8.121 128.756 120.570 0.110 0.000 2.390 57 I HA 0.315 4.485 4.170 -0.000 0.000 0.283 57 I C -2.344 173.870 176.117 0.163 0.000 1.016 57 I CA -1.987 59.408 61.300 0.159 0.000 1.151 57 I CB 1.492 39.659 38.000 0.278 0.000 1.293 57 I HN 0.174 nan 8.210 nan 0.000 0.458 58 P HA 0.059 nan 4.420 nan 0.000 0.265 58 P C 0.922 178.297 177.300 0.125 0.000 1.193 58 P CA 0.576 63.730 63.100 0.091 0.000 0.765 58 P CB 0.649 32.378 31.700 0.049 0.000 0.823 59 G N 1.223 110.098 108.800 0.126 0.000 2.168 59 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 59 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 59 G C 0.191 175.256 174.900 0.275 0.000 0.977 59 G CA 0.384 45.577 45.100 0.154 0.000 0.659 59 G HN 0.526 nan 8.290 nan 0.000 0.533 60 F N 0.106 120.095 119.950 0.065 0.000 2.043 60 F HA 0.708 5.235 4.527 -0.000 0.000 0.236 60 F C 0.574 176.408 175.800 0.056 0.000 1.117 60 F CA 1.352 59.394 58.000 0.070 0.000 1.263 60 F CB 0.235 39.275 39.000 0.067 0.000 1.642 60 F HN 0.387 nan 8.300 nan 0.000 0.518 61 M N -0.392 119.106 119.600 -0.171 0.000 2.880 61 M HA 0.515 4.995 4.480 -0.000 0.000 0.269 61 M C -1.856 174.424 176.300 -0.034 0.000 1.248 61 M CA -1.003 54.172 55.300 -0.207 0.000 0.821 61 M CB 1.844 34.142 32.600 -0.502 0.000 1.650 61 M HN -0.057 nan 8.290 nan 0.000 0.479 62 C N 1.243 120.580 119.300 0.062 0.000 2.322 62 C HA 0.810 5.270 4.460 -0.000 0.000 0.324 62 C C -0.616 174.539 174.990 0.275 0.000 1.284 62 C CA -0.282 58.819 59.018 0.139 0.000 1.606 62 C CB 1.085 28.858 27.740 0.055 0.000 2.251 62 C HN 0.850 nan 8.230 nan 0.000 0.502 63 Q N 1.845 121.751 119.800 0.176 0.000 2.365 63 Q HA 0.717 5.057 4.340 -0.000 0.000 0.269 63 Q C -0.232 175.604 176.000 -0.272 0.000 1.061 63 Q CA -0.158 55.622 55.803 -0.038 0.000 0.816 63 Q CB 2.068 30.703 28.738 -0.173 0.000 1.325 63 Q HN 0.971 nan 8.270 nan 0.000 0.446 64 G N -0.258 108.085 108.800 -0.762 0.000 2.782 64 G HA2 0.572 4.532 3.960 -0.000 0.000 0.304 64 G HA3 0.572 4.532 3.960 -0.000 0.000 0.304 64 G C 0.057 174.455 174.900 -0.837 0.000 1.315 64 G CA -0.201 44.358 45.100 -0.903 0.000 0.791 64 G HN 1.191 nan 8.290 nan 0.000 0.519 65 G N -0.695 107.858 108.800 -0.412 0.000 2.157 65 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.239 65 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.239 65 G C 0.072 175.139 174.900 0.279 0.000 0.982 65 G CA 0.682 45.891 45.100 0.183 0.000 0.650 65 G HN 0.955 nan 8.290 nan 0.000 0.527 66 D N 0.766 121.180 120.400 0.024 0.000 2.494 66 D HA 0.436 5.076 4.640 -0.000 0.000 0.217 66 D C 1.370 177.522 176.300 -0.247 0.000 1.153 66 D CA -0.996 52.895 54.000 -0.182 0.000 0.954 66 D CB -0.734 39.856 40.800 -0.349 0.000 1.034 66 D HN 0.365 nan 8.370 nan 0.000 0.518 67 F N 1.005 120.871 119.950 -0.141 0.000 2.765 67 F HA 0.183 4.710 4.527 0.000 0.000 0.302 67 F C 1.570 177.131 175.800 -0.399 0.000 1.111 67 F CA 0.189 58.067 58.000 -0.203 0.000 1.359 67 F CB -0.351 38.670 39.000 0.035 0.000 1.097 67 F HN 0.148 nan 8.300 nan 0.000 0.577 68 T N -2.802 111.326 114.554 -0.710 0.000 3.046 68 T HA 0.243 4.593 4.350 -0.000 0.000 0.242 68 T C 1.718 176.155 174.700 -0.438 0.000 1.018 68 T CA -0.027 61.779 62.100 -0.490 0.000 1.131 68 T CB -0.042 68.535 68.868 -0.485 0.000 0.904 68 T HN 0.244 nan 8.240 nan 0.000 0.459 69 R N 0.064 120.275 120.500 -0.482 0.000 2.446 69 R HA 0.212 4.552 4.340 -0.000 0.000 0.254 69 R C 0.070 176.242 176.300 -0.213 0.000 0.918 69 R CA 0.136 56.069 56.100 -0.278 0.000 1.069 69 R CB 0.025 30.211 30.300 -0.191 0.000 1.194 69 R HN 0.539 nan 8.270 nan 0.000 0.534 70 H N 0.755 119.746 119.070 -0.131 0.000 3.047 70 H HA -0.141 4.415 4.556 -0.000 0.000 0.263 70 H C 0.029 175.246 175.328 -0.184 0.000 1.168 70 H CA 1.417 57.394 56.048 -0.117 0.000 1.152 70 H CB -1.670 28.071 29.762 -0.035 0.000 1.278 70 H HN 0.457 nan 8.280 nan 0.000 0.339 71 N N -1.662 116.875 118.700 -0.272 0.000 2.081 71 N HA 0.261 5.001 4.740 -0.000 0.000 0.230 71 N C 1.395 176.639 175.510 -0.442 0.000 1.351 71 N CA 0.839 53.730 53.050 -0.265 0.000 0.840 71 N CB 0.713 39.158 38.487 -0.071 0.000 1.189 71 N HN 0.369 nan 8.380 nan 0.000 0.503 72 G N 0.249 108.611 108.800 -0.729 0.000 2.254 72 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.225 72 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.225 72 G C 0.994 175.799 174.900 -0.158 0.000 1.003 72 G CA 0.732 45.618 45.100 -0.357 0.000 0.622 72 G HN 0.763 nan 8.290 nan 0.000 0.507 73 T N -0.759 113.699 114.554 -0.160 0.000 3.129 73 T HA 0.549 4.899 4.350 -0.000 0.000 0.251 73 T C 1.396 176.014 174.700 -0.136 0.000 1.117 73 T CA 1.337 63.373 62.100 -0.107 0.000 1.034 73 T CB 0.622 69.440 68.868 -0.083 0.000 0.968 73 T HN 1.402 nan 8.240 nan 0.000 0.526 74 G N -0.305 108.374 108.800 -0.202 0.000 3.122 74 G HA2 0.675 4.635 3.960 -0.000 0.000 0.180 74 G HA3 0.675 4.635 3.960 -0.000 0.000 0.180 74 G C 0.119 174.863 174.900 -0.260 0.000 1.279 74 G CA -0.552 44.403 45.100 -0.241 0.000 0.987 74 G HN 1.122 nan 8.290 nan 0.000 0.589 75 G N -1.261 107.300 108.800 -0.398 0.000 2.539 75 G HA2 0.495 4.455 3.960 -0.000 0.000 0.686 75 G HA3 0.495 4.455 3.960 -0.000 0.000 0.686 75 G C -0.761 173.937 174.900 -0.337 0.000 1.258 75 G CA 0.084 44.933 45.100 -0.418 0.000 0.846 75 G HN 1.466 nan 8.290 nan 0.000 0.647 76 K N -0.872 119.358 120.400 -0.283 0.000 2.589 76 K HA 0.732 5.052 4.320 -0.000 0.000 0.265 76 K C 0.092 176.774 176.600 0.136 0.000 0.935 76 K CA -0.133 56.092 56.287 -0.104 0.000 0.850 76 K CB 1.319 33.673 32.500 -0.244 0.000 1.372 76 K HN 1.658 nan 8.250 nan 0.000 0.420 77 S N 2.219 118.033 115.700 0.190 0.000 2.713 77 S HA 0.325 4.795 4.470 -0.000 0.000 0.277 77 S C 1.359 176.032 174.600 0.121 0.000 1.168 77 S CA -0.584 57.760 58.200 0.239 0.000 0.994 77 S CB 0.228 63.677 63.200 0.415 0.000 1.054 77 S HN 0.826 nan 8.310 nan 0.000 0.555 78 I N -2.387 118.083 120.570 -0.167 0.000 3.564 78 I HA 0.200 4.370 4.170 -0.000 0.000 0.294 78 I C 0.381 176.299 176.117 -0.332 0.000 1.289 78 I CA 0.321 61.475 61.300 -0.243 0.000 1.325 78 I CB -0.535 37.165 38.000 -0.499 0.000 1.039 78 I HN 0.533 nan 8.210 nan 0.000 0.474 79 Y N 2.015 122.319 120.300 0.007 0.000 2.457 79 Y HA 0.445 4.995 4.550 -0.000 0.000 0.263 79 Y C 1.992 177.905 175.900 0.022 0.000 1.164 79 Y CA -0.048 58.036 58.100 -0.027 0.000 1.274 79 Y CB 0.140 38.535 38.460 -0.108 0.000 1.097 79 Y HN 0.367 nan 8.280 nan 0.000 0.523 80 G N 0.668 109.550 108.800 0.136 0.000 2.148 80 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 80 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 80 G C 0.014 174.967 174.900 0.089 0.000 0.981 80 G CA 0.468 45.621 45.100 0.089 0.000 0.670 80 G HN 0.491 nan 8.290 nan 0.000 0.528 81 E N -1.509 118.776 120.200 0.142 0.000 2.409 81 E HA 0.571 4.921 4.350 -0.000 0.000 0.280 81 E C -0.902 175.826 176.600 0.213 0.000 1.079 81 E CA -1.376 55.101 56.400 0.129 0.000 0.840 81 E CB 0.656 30.419 29.700 0.105 0.000 1.309 81 E HN -0.069 nan 8.360 nan 0.000 0.447 82 K N 0.943 121.440 120.400 0.162 0.000 2.276 82 K HA 0.331 4.651 4.320 -0.000 0.000 0.259 82 K C -0.125 176.629 176.600 0.256 0.000 1.001 82 K CA 0.067 56.463 56.287 0.182 0.000 0.927 82 K CB -0.146 32.389 32.500 0.058 0.000 0.969 82 K HN 0.501 nan 8.250 nan 0.000 0.490 83 F N -1.194 118.792 119.950 0.059 0.000 2.603 83 F HA 0.392 4.919 4.527 -0.000 0.000 0.317 83 F C 0.344 176.136 175.800 -0.013 0.000 1.066 83 F CA -1.368 56.636 58.000 0.007 0.000 0.941 83 F CB 0.689 39.675 39.000 -0.023 0.000 1.291 83 F HN 0.420 nan 8.300 nan 0.000 0.472 84 E N 0.513 120.777 120.200 0.106 0.000 2.408 84 E HA 0.036 4.386 4.350 -0.000 0.000 0.259 84 E C -1.005 175.545 176.600 -0.084 0.000 1.110 84 E CA -0.321 56.071 56.400 -0.013 0.000 0.929 84 E CB 0.291 29.996 29.700 0.009 0.000 0.971 84 E HN 0.601 nan 8.360 nan 0.000 0.438 85 D N 1.955 122.278 120.400 -0.130 0.000 2.382 85 D HA -0.036 4.604 4.640 -0.000 0.000 0.259 85 D C 0.791 176.939 176.300 -0.253 0.000 1.224 85 D CA 0.248 54.102 54.000 -0.244 0.000 0.894 85 D CB 0.959 41.573 40.800 -0.310 0.000 1.127 85 D HN 0.623 nan 8.370 nan 0.000 0.487 86 E N 2.540 122.619 120.200 -0.202 0.000 2.028 86 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 86 E C 0.080 176.562 176.600 -0.196 0.000 0.988 86 E CA 0.948 57.274 56.400 -0.124 0.000 0.799 86 E CB 0.335 30.017 29.700 -0.030 0.000 0.755 86 E HN 0.654 nan 8.360 nan 0.000 0.447 87 N N -2.875 115.632 118.700 -0.322 0.000 3.227 87 N HA 0.133 4.873 4.740 -0.000 0.000 0.241 87 N C -1.438 173.782 175.510 -0.485 0.000 1.480 87 N CA -0.683 52.177 53.050 -0.316 0.000 0.886 87 N CB 0.135 38.561 38.487 -0.101 0.000 1.406 87 N HN -0.079 nan 8.380 nan 0.000 0.514 88 F N 0.001 119.974 119.950 0.038 0.000 2.818 88 F HA 0.539 5.066 4.527 -0.000 0.000 0.369 88 F C 0.922 176.736 175.800 0.022 0.000 1.327 88 F CA -0.709 57.315 58.000 0.041 0.000 1.211 88 F CB -0.183 38.850 39.000 0.055 0.000 1.036 88 F HN 0.444 nan 8.300 nan 0.000 0.510 89 I N -0.286 120.351 120.570 0.112 0.000 2.163 89 I HA -0.166 4.004 4.170 -0.000 0.000 0.240 89 I C 0.933 177.069 176.117 0.030 0.000 1.081 89 I CA 1.019 62.352 61.300 0.056 0.000 1.353 89 I CB -0.050 37.956 38.000 0.010 0.000 1.054 89 I HN -0.013 nan 8.210 nan 0.000 0.407 90 L N 1.306 122.532 121.223 0.005 0.000 2.371 90 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 90 L C -0.083 176.756 176.870 -0.051 0.000 1.124 90 L CA -0.046 54.762 54.840 -0.054 0.000 0.816 90 L CB 0.487 42.488 42.059 -0.097 0.000 1.129 90 L HN 0.061 nan 8.230 nan 0.000 0.448 91 K N 0.353 120.711 120.400 -0.069 0.000 2.185 91 K HA 0.405 4.725 4.320 -0.000 0.000 0.240 91 K C -0.951 175.584 176.600 -0.109 0.000 0.983 91 K CA -0.900 55.363 56.287 -0.041 0.000 0.873 91 K CB 1.164 33.680 32.500 0.026 0.000 1.118 91 K HN 0.409 nan 8.250 nan 0.000 0.441 92 H N 0.746 119.822 119.070 0.011 0.000 3.014 92 H HA 0.034 4.590 4.556 -0.000 0.000 0.266 92 H C 0.541 175.852 175.328 -0.029 0.000 1.455 92 H CA -0.065 55.971 56.048 -0.021 0.000 1.402 92 H CB 0.005 29.736 29.762 -0.050 0.000 1.626 92 H HN 0.633 nan 8.280 nan 0.000 0.520 93 T N -0.675 113.915 114.554 0.060 0.000 3.060 93 T HA 0.420 4.770 4.350 -0.000 0.000 0.249 93 T C 1.085 175.809 174.700 0.040 0.000 1.079 93 T CA 0.169 62.294 62.100 0.042 0.000 1.013 93 T CB 0.525 69.403 68.868 0.017 0.000 0.975 93 T HN 0.650 nan 8.240 nan 0.000 0.518 94 G N 1.330 110.155 108.800 0.040 0.000 2.345 94 G HA2 0.396 4.356 3.960 -0.000 0.000 0.285 94 G HA3 0.396 4.356 3.960 -0.000 0.000 0.285 94 G C -3.284 171.636 174.900 0.033 0.000 1.297 94 G CA -1.081 44.042 45.100 0.039 0.000 0.875 94 G HN 0.043 nan 8.290 nan 0.000 0.506 95 P HA 0.368 nan 4.420 nan 0.000 0.265 95 P C 1.014 178.322 177.300 0.013 0.000 1.193 95 P CA 2.035 65.150 63.100 0.026 0.000 0.765 95 P CB 0.871 32.586 31.700 0.024 0.000 0.823 96 G N 2.394 111.201 108.800 0.012 0.000 2.195 96 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 96 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 96 G C 0.233 175.120 174.900 -0.022 0.000 0.984 96 G CA -0.523 44.578 45.100 0.001 0.000 0.633 96 G HN 0.474 nan 8.290 nan 0.000 0.525 97 I N 1.165 121.715 120.570 -0.032 0.000 2.710 97 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 97 I C 0.574 176.559 176.117 -0.221 0.000 1.181 97 I CA -0.146 61.091 61.300 -0.104 0.000 1.430 97 I CB 1.024 38.979 38.000 -0.075 0.000 1.367 97 I HN 0.195 nan 8.210 nan 0.000 0.577 98 L N 7.085 128.059 121.223 -0.415 0.000 2.287 98 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 98 L C -0.156 176.159 176.870 -0.925 0.000 1.022 98 L CA 0.524 54.923 54.840 -0.735 0.000 0.814 98 L CB 1.341 42.769 42.059 -1.052 0.000 1.217 98 L HN 0.635 nan 8.230 nan 0.000 0.420 99 S N 4.918 120.139 115.700 -0.799 0.000 2.618 99 S HA 0.710 5.180 4.470 -0.000 0.000 0.277 99 S C -0.828 173.696 174.600 -0.128 0.000 1.138 99 S CA -0.860 57.036 58.200 -0.506 0.000 0.844 99 S CB 1.185 63.992 63.200 -0.655 0.000 1.127 99 S HN 0.558 nan 8.310 nan 0.000 0.474 100 M N 3.052 122.841 119.600 0.315 0.000 2.180 100 M HA 0.434 4.914 4.480 -0.000 0.000 0.358 100 M C 0.482 177.151 176.300 0.614 0.000 1.233 100 M CA -0.388 55.170 55.300 0.430 0.000 1.114 100 M CB 0.435 33.202 32.600 0.279 0.000 1.594 100 M HN 0.799 nan 8.290 nan 0.000 0.467 101 A N 4.554 127.720 122.820 0.576 0.000 2.332 101 A HA 0.632 4.952 4.320 -0.000 0.000 0.258 101 A C 0.104 177.917 177.584 0.380 0.000 1.087 101 A CA -0.339 52.008 52.037 0.516 0.000 0.802 101 A CB 0.236 19.437 19.000 0.335 0.000 1.042 101 A HN 0.961 nan 8.150 nan 0.000 0.489 102 N N -1.996 116.912 118.700 0.346 0.000 3.020 102 N HA 0.549 5.289 4.740 -0.000 0.000 0.248 102 N C -0.839 174.764 175.510 0.154 0.000 1.480 102 N CA -0.064 53.103 53.050 0.195 0.000 0.874 102 N CB 1.218 39.783 38.487 0.131 0.000 1.433 102 N HN 0.708 nan 8.380 nan 0.000 0.530 103 A N -0.564 122.306 122.820 0.085 0.000 2.965 103 A HA 0.793 5.113 4.320 -0.000 0.000 0.304 103 A C 0.742 178.352 177.584 0.044 0.000 1.214 103 A CA 0.222 52.298 52.037 0.064 0.000 0.977 103 A CB -1.419 17.605 19.000 0.042 0.000 1.127 103 A HN 1.677 nan 8.150 nan 0.000 0.572 104 G N -0.205 108.619 108.800 0.040 0.000 2.384 104 G HA2 0.127 4.087 3.960 -0.000 0.000 0.668 104 G HA3 0.127 4.087 3.960 -0.000 0.000 0.668 104 G C -3.493 171.415 174.900 0.013 0.000 1.280 104 G CA -0.880 44.232 45.100 0.019 0.000 0.992 104 G HN 0.119 nan 8.290 nan 0.000 0.512 105 P HA 0.230 nan 4.420 nan 0.000 0.268 105 P C 0.095 177.409 177.300 0.024 0.000 1.204 105 P CA 0.330 63.457 63.100 0.046 0.000 0.768 105 P CB 0.205 31.938 31.700 0.054 0.000 0.842 106 N N 0.189 118.895 118.700 0.010 0.000 2.738 106 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 106 N C -0.148 175.335 175.510 -0.046 0.000 1.047 106 N CA 1.472 54.504 53.050 -0.031 0.000 0.707 106 N CB -2.000 36.485 38.487 -0.003 0.000 0.937 106 N HN 0.607 nan 8.380 nan 0.000 0.545 107 T N -3.914 110.599 114.554 -0.068 0.000 3.380 107 T HA 0.141 4.491 4.350 -0.000 0.000 0.289 107 T C 0.113 174.744 174.700 -0.116 0.000 1.012 107 T CA -0.633 61.432 62.100 -0.058 0.000 0.944 107 T CB 0.314 69.175 68.868 -0.011 0.000 1.172 107 T HN 0.047 nan 8.240 nan 0.000 0.502 108 N N 1.426 119.941 118.700 -0.309 0.000 2.483 108 N HA 0.378 5.118 4.740 -0.000 0.000 0.264 108 N C 0.788 176.121 175.510 -0.296 0.000 1.197 108 N CA 0.483 53.236 53.050 -0.494 0.000 0.927 108 N CB 1.674 39.404 38.487 -1.261 0.000 1.065 108 N HN 0.598 nan 8.380 nan 0.000 0.461 109 G N 0.507 109.304 108.800 -0.005 0.000 2.665 109 G HA2 0.048 4.008 3.960 -0.000 0.000 0.204 109 G HA3 0.048 4.008 3.960 -0.000 0.000 0.204 109 G C 0.577 175.664 174.900 0.312 0.000 1.883 109 G CA 0.042 45.251 45.100 0.181 0.000 0.734 109 G HN 0.534 nan 8.290 nan 0.000 0.811 110 S N -0.790 115.077 115.700 0.278 0.000 2.687 110 S HA 0.298 4.768 4.470 -0.000 0.000 0.247 110 S C 0.491 175.434 174.600 0.573 0.000 1.050 110 S CA -0.204 58.276 58.200 0.467 0.000 1.063 110 S CB 0.301 63.817 63.200 0.526 0.000 1.039 110 S HN 0.388 nan 8.310 nan 0.000 0.580 111 Q N 1.294 121.301 119.800 0.346 0.000 2.327 111 Q HA 0.580 4.920 4.340 -0.000 0.000 0.254 111 Q C -0.832 175.383 176.000 0.358 0.000 0.952 111 Q CA -0.329 55.627 55.803 0.254 0.000 0.884 111 Q CB 0.754 29.577 28.738 0.141 0.000 1.224 111 Q HN 0.638 nan 8.270 nan 0.000 0.422 112 F N -0.222 119.906 119.950 0.297 0.000 2.664 112 F HA 0.794 5.321 4.527 0.000 0.000 0.317 112 F C -1.331 174.660 175.800 0.319 0.000 1.108 112 F CA -1.735 56.452 58.000 0.311 0.000 0.957 112 F CB 1.057 40.276 39.000 0.366 0.000 1.365 112 F HN 0.423 nan 8.300 nan 0.000 0.475 113 F N -0.307 119.792 119.950 0.249 0.000 2.599 113 F HA 0.847 5.374 4.527 -0.000 0.000 0.311 113 F C -1.728 174.189 175.800 0.195 0.000 1.076 113 F CA -2.008 56.065 58.000 0.120 0.000 0.937 113 F CB 1.510 40.457 39.000 -0.087 0.000 1.282 113 F HN 0.464 nan 8.300 nan 0.000 0.460 114 I N 2.512 123.277 120.570 0.325 0.000 2.355 114 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 114 I C -0.669 175.535 176.117 0.145 0.000 0.999 114 I CA -0.708 60.704 61.300 0.186 0.000 1.163 114 I CB 1.274 39.441 38.000 0.277 0.000 1.316 114 I HN 0.668 nan 8.210 nan 0.000 0.454 115 C N 3.824 123.175 119.300 0.086 0.000 2.653 115 C HA 0.169 4.629 4.460 -0.000 0.000 0.421 115 C C 1.760 176.771 174.990 0.036 0.000 1.334 115 C CA -0.241 58.809 59.018 0.053 0.000 1.885 115 C CB -0.153 27.620 27.740 0.056 0.000 2.645 115 C HN 0.865 nan 8.230 nan 0.000 0.601 116 T N -1.094 113.478 114.554 0.030 0.000 3.174 116 T HA 0.562 4.912 4.350 -0.000 0.000 0.269 116 T C -0.009 174.732 174.700 0.068 0.000 1.017 116 T CA 0.328 62.456 62.100 0.047 0.000 0.899 116 T CB 0.023 68.922 68.868 0.050 0.000 1.077 116 T HN 1.118 nan 8.240 nan 0.000 0.552 117 A N 0.728 123.593 122.820 0.074 0.000 2.566 117 A HA 0.637 4.957 4.320 -0.000 0.000 0.290 117 A C -1.371 176.257 177.584 0.073 0.000 1.071 117 A CA -1.192 50.904 52.037 0.099 0.000 0.658 117 A CB 0.863 19.964 19.000 0.169 0.000 1.285 117 A HN 0.209 nan 8.150 nan 0.000 0.427 118 K N 1.151 121.601 120.400 0.084 0.000 2.379 118 K HA 0.396 4.716 4.320 -0.000 0.000 0.284 118 K C -0.069 176.512 176.600 -0.032 0.000 1.044 118 K CA 0.907 57.225 56.287 0.051 0.000 0.974 118 K CB 0.356 32.912 32.500 0.092 0.000 0.962 118 K HN 0.714 nan 8.250 nan 0.000 0.474 119 T N -0.010 114.391 114.554 -0.254 0.000 3.630 119 T HA 0.205 4.555 4.350 -0.000 0.000 0.238 119 T C 0.256 174.465 174.700 -0.817 0.000 1.195 119 T CA -0.721 60.792 62.100 -0.978 0.000 1.433 119 T CB 0.255 68.670 68.868 -0.756 0.000 0.940 119 T HN 0.400 nan 8.240 nan 0.000 0.641 120 E N 0.730 120.753 120.200 -0.295 0.000 2.265 120 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 120 E C 1.180 177.799 176.600 0.033 0.000 0.996 120 E CA 1.736 58.123 56.400 -0.022 0.000 0.832 120 E CB -0.404 29.376 29.700 0.133 0.000 0.756 120 E HN 0.995 nan 8.360 nan 0.000 0.491 121 W N -0.060 121.271 121.300 0.051 0.000 2.525 121 W HA 0.030 4.690 4.660 -0.000 0.000 0.259 121 W C 0.982 177.514 176.519 0.021 0.000 1.253 121 W CA 0.246 57.609 57.345 0.029 0.000 1.262 121 W CB -0.469 29.000 29.460 0.015 0.000 1.122 121 W HN -0.068 nan 8.180 nan 0.000 0.607 122 L N 1.140 122.137 121.223 -0.377 0.000 2.478 122 L HA 0.011 4.351 4.340 -0.000 0.000 0.223 122 L C 0.303 177.168 176.870 -0.010 0.000 1.140 122 L CA 0.347 55.036 54.840 -0.252 0.000 0.842 122 L CB -0.877 40.712 42.059 -0.783 0.000 0.953 122 L HN -0.190 nan 8.230 nan 0.000 0.452 123 D N 1.086 121.548 120.400 0.104 0.000 2.450 123 D HA 0.238 4.878 4.640 -0.000 0.000 0.247 123 D C 1.228 177.506 176.300 -0.038 0.000 1.162 123 D CA 1.262 55.381 54.000 0.199 0.000 0.879 123 D CB 1.065 41.961 40.800 0.160 0.000 1.163 123 D HN 0.272 nan 8.370 nan 0.000 0.472 124 G N 2.396 111.035 108.800 -0.269 0.000 2.175 124 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.244 124 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.244 124 G C 1.026 175.186 174.900 -1.234 0.000 0.982 124 G CA 0.425 44.966 45.100 -0.931 0.000 0.641 124 G HN 0.528 nan 8.290 nan 0.000 0.527 125 K N -0.879 119.167 120.400 -0.591 0.000 2.474 125 K HA 0.222 4.542 4.320 -0.000 0.000 0.202 125 K C 0.249 176.664 176.600 -0.308 0.000 1.248 125 K CA -0.033 56.017 56.287 -0.395 0.000 0.946 125 K CB 0.649 33.013 32.500 -0.227 0.000 1.102 125 K HN 0.475 nan 8.250 nan 0.000 0.541 126 H N 0.404 119.710 119.070 0.395 0.000 2.589 126 H HA 0.250 4.806 4.556 -0.000 0.000 0.351 126 H C -0.938 174.767 175.328 0.628 0.000 1.074 126 H CA -0.775 55.605 56.048 0.553 0.000 1.203 126 H CB 2.176 32.306 29.762 0.613 0.000 1.558 126 H HN -0.241 nan 8.280 nan 0.000 0.522 127 V N 4.254 124.472 119.914 0.505 0.000 2.405 127 V HA 0.010 4.130 4.120 -0.000 0.000 0.264 127 V C 0.652 176.904 176.094 0.264 0.000 1.048 127 V CA -0.445 62.023 62.300 0.280 0.000 0.966 127 V CB 0.666 32.522 31.823 0.055 0.000 1.015 127 V HN 0.422 nan 8.190 nan 0.000 0.477 128 V N 7.145 127.122 119.914 0.105 0.000 2.572 128 V HA 0.160 4.280 4.120 -0.000 0.000 0.291 128 V C 0.619 176.800 176.094 0.145 0.000 1.039 128 V CA 0.437 62.710 62.300 -0.045 0.000 1.055 128 V CB 0.476 32.148 31.823 -0.250 0.000 0.969 128 V HN 0.955 nan 8.190 nan 0.000 0.482 129 F N 1.748 121.667 119.950 -0.052 0.000 2.915 129 F HA 0.781 5.308 4.527 -0.000 0.000 0.347 129 F C 0.465 176.148 175.800 -0.195 0.000 1.104 129 F CA 0.112 58.100 58.000 -0.019 0.000 1.126 129 F CB 0.155 39.105 39.000 -0.082 0.000 1.145 129 F HN 0.595 nan 8.300 nan 0.000 0.541 130 G N 1.116 109.459 108.800 -0.762 0.000 2.548 130 G HA2 0.543 4.503 3.960 -0.000 0.000 0.301 130 G HA3 0.543 4.503 3.960 -0.000 0.000 0.301 130 G C -2.139 172.360 174.900 -0.669 0.000 1.349 130 G CA -0.784 43.659 45.100 -1.095 0.000 0.792 130 G HN 0.408 nan 8.290 nan 0.000 0.481 131 K N -1.100 118.969 120.400 -0.552 0.000 2.527 131 K HA 0.683 5.003 4.320 -0.000 0.000 0.260 131 K C -1.010 175.535 176.600 -0.092 0.000 0.937 131 K CA -0.900 55.275 56.287 -0.187 0.000 0.826 131 K CB 2.200 34.709 32.500 0.015 0.000 1.359 131 K HN 0.403 nan 8.250 nan 0.000 0.434 132 V N 3.457 123.348 119.914 -0.039 0.000 2.599 132 V HA -0.012 4.108 4.120 -0.000 0.000 0.300 132 V C 0.958 176.966 176.094 -0.143 0.000 1.034 132 V CA 0.277 62.484 62.300 -0.156 0.000 1.115 132 V CB 0.712 32.442 31.823 -0.156 0.000 0.934 132 V HN 0.842 nan 8.190 nan 0.000 0.485 133 K N 2.361 122.645 120.400 -0.193 0.000 2.230 133 K HA 0.212 4.532 4.320 -0.000 0.000 0.219 133 K C 0.368 176.894 176.600 -0.123 0.000 1.033 133 K CA 0.101 56.315 56.287 -0.122 0.000 0.937 133 K CB 0.264 32.701 32.500 -0.104 0.000 1.018 133 K HN 0.611 nan 8.250 nan 0.000 0.463 134 E N -0.678 119.426 120.200 -0.159 0.000 2.221 134 E HA 0.301 4.651 4.350 -0.000 0.000 0.268 134 E C -0.013 176.493 176.600 -0.156 0.000 0.933 134 E CA -0.193 56.133 56.400 -0.124 0.000 0.809 134 E CB 1.728 31.373 29.700 -0.092 0.000 1.190 134 E HN 0.544 nan 8.360 nan 0.000 0.406 135 G N 1.447 110.183 108.800 -0.107 0.000 2.141 135 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.231 135 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.231 135 G C 0.813 175.658 174.900 -0.092 0.000 0.984 135 G CA 0.554 45.594 45.100 -0.100 0.000 0.660 135 G HN 0.478 nan 8.290 nan 0.000 0.525 136 M N 2.086 121.636 119.600 -0.083 0.000 2.202 136 M HA -0.054 4.426 4.480 -0.000 0.000 0.262 136 M C 2.445 178.724 176.300 -0.034 0.000 1.063 136 M CA 2.582 57.847 55.300 -0.058 0.000 1.097 136 M CB -0.488 32.086 32.600 -0.044 0.000 1.382 136 M HN 0.555 nan 8.290 nan 0.000 0.413 137 N N 0.318 119.000 118.700 -0.029 0.000 2.223 137 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 137 N C 1.455 176.961 175.510 -0.007 0.000 1.016 137 N CA 1.721 54.762 53.050 -0.015 0.000 0.863 137 N CB -0.646 37.834 38.487 -0.012 0.000 0.983 137 N HN 0.383 nan 8.380 nan 0.000 0.429 138 I N 1.320 121.882 120.570 -0.012 0.000 2.353 138 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 138 I C 2.484 178.600 176.117 -0.001 0.000 1.119 138 I CA 0.482 61.784 61.300 0.004 0.000 1.417 138 I CB -1.118 36.885 38.000 0.004 0.000 1.078 138 I HN -0.041 nan 8.210 nan 0.000 0.421 139 V N 1.087 120.987 119.914 -0.023 0.000 2.332 139 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 139 V C 2.462 178.552 176.094 -0.008 0.000 1.055 139 V CA 1.735 64.018 62.300 -0.028 0.000 1.038 139 V CB -0.783 31.029 31.823 -0.018 0.000 0.651 139 V HN 0.405 nan 8.190 nan 0.000 0.450 140 E N 0.214 120.413 120.200 -0.002 0.000 2.077 140 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 140 E C 2.350 178.951 176.600 0.001 0.000 0.989 140 E CA 1.273 57.674 56.400 0.001 0.000 0.800 140 E CB -0.362 29.336 29.700 -0.002 0.000 0.746 140 E HN 0.603 nan 8.360 nan 0.000 0.452 141 A N 0.939 123.769 122.820 0.016 0.000 1.902 141 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 141 A C 2.142 179.787 177.584 0.102 0.000 1.181 141 A CA 1.499 53.557 52.037 0.037 0.000 0.623 141 A CB -0.491 18.555 19.000 0.077 0.000 0.818 141 A HN 0.158 nan 8.150 nan 0.000 0.443 142 M N -0.866 118.814 119.600 0.135 0.000 2.213 142 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 142 M C 1.947 178.360 176.300 0.189 0.000 1.062 142 M CA 1.464 56.897 55.300 0.222 0.000 1.105 142 M CB -0.392 32.199 32.600 -0.014 0.000 1.385 142 M HN 0.465 nan 8.290 nan 0.000 0.417 143 E N -0.019 120.217 120.200 0.061 0.000 2.204 143 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 143 E C 1.943 178.537 176.600 -0.011 0.000 0.990 143 E CA 0.690 57.111 56.400 0.035 0.000 0.821 143 E CB 0.048 29.758 29.700 0.016 0.000 0.750 143 E HN 0.390 nan 8.360 nan 0.000 0.477 144 R N -0.207 120.217 120.500 -0.126 0.000 2.237 144 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 144 R C 1.507 177.559 176.300 -0.412 0.000 1.080 144 R CA 0.660 56.580 56.100 -0.300 0.000 0.995 144 R CB -0.320 29.691 30.300 -0.482 0.000 0.875 144 R HN 0.237 nan 8.270 nan 0.000 0.462 145 F N -0.062 119.895 119.950 0.012 0.000 2.797 145 F HA 0.211 4.738 4.527 -0.000 0.000 0.302 145 F C 1.859 177.675 175.800 0.027 0.000 1.130 145 F CA 0.006 58.018 58.000 0.020 0.000 1.387 145 F CB -0.288 38.726 39.000 0.022 0.000 1.107 145 F HN -0.043 nan 8.300 nan 0.000 0.577 146 G N -0.274 108.612 108.800 0.144 0.000 2.535 146 G HA2 0.492 4.452 3.960 -0.000 0.000 0.282 146 G HA3 0.492 4.452 3.960 -0.000 0.000 0.282 146 G C -0.500 174.444 174.900 0.072 0.000 1.350 146 G CA 0.116 45.282 45.100 0.108 0.000 1.039 146 G HN 0.229 nan 8.290 nan 0.000 0.509 147 S N -2.583 113.156 115.700 0.066 0.000 2.615 147 S HA 0.335 4.805 4.470 -0.000 0.000 0.269 147 S C 0.829 175.458 174.600 0.049 0.000 1.161 147 S CA -0.339 57.891 58.200 0.049 0.000 0.817 147 S CB 1.776 65.005 63.200 0.049 0.000 1.131 147 S HN 0.821 nan 8.310 nan 0.000 0.467 148 R N 1.489 122.009 120.500 0.033 0.000 2.127 148 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 148 R C 1.412 177.728 176.300 0.027 0.000 1.134 148 R CA 2.276 58.391 56.100 0.025 0.000 0.975 148 R CB -0.709 29.595 30.300 0.007 0.000 0.865 148 R HN 0.875 nan 8.270 nan 0.000 0.447 149 N N -1.998 116.720 118.700 0.031 0.000 2.280 149 N HA 0.090 4.830 4.740 -0.000 0.000 0.192 149 N C 0.840 176.379 175.510 0.048 0.000 1.109 149 N CA 0.351 53.421 53.050 0.033 0.000 0.855 149 N CB 0.914 39.417 38.487 0.027 0.000 0.974 149 N HN 0.308 nan 8.380 nan 0.000 0.482 150 G N 1.358 110.192 108.800 0.057 0.000 2.213 150 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.236 150 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.236 150 G C -0.024 174.912 174.900 0.061 0.000 0.991 150 G CA -0.001 45.134 45.100 0.058 0.000 0.629 150 G HN 0.466 nan 8.290 nan 0.000 0.517 151 K N 2.271 122.710 120.400 0.065 0.000 2.484 151 K HA 0.352 4.672 4.320 -0.000 0.000 0.280 151 K C 1.053 177.706 176.600 0.088 0.000 1.013 151 K CA 0.819 57.151 56.287 0.074 0.000 1.029 151 K CB 0.095 32.634 32.500 0.064 0.000 0.902 151 K HN 0.446 nan 8.250 nan 0.000 0.481 152 T N 0.207 114.821 114.554 0.100 0.000 2.922 152 T HA 0.132 4.482 4.350 -0.000 0.000 0.285 152 T C 1.085 175.861 174.700 0.126 0.000 1.005 152 T CA -0.410 61.767 62.100 0.128 0.000 1.061 152 T CB 1.576 70.521 68.868 0.127 0.000 1.007 152 T HN 0.553 nan 8.240 nan 0.000 0.502 153 S N 0.499 116.307 115.700 0.181 0.000 2.524 153 S HA 0.287 4.757 4.470 -0.000 0.000 0.216 153 S C 0.416 175.105 174.600 0.148 0.000 0.987 153 S CA -0.325 57.975 58.200 0.167 0.000 0.909 153 S CB -0.313 63.000 63.200 0.188 0.000 0.781 153 S HN 0.759 nan 8.310 nan 0.000 0.521 154 K N 0.428 120.888 120.400 0.100 0.000 2.555 154 K HA 0.367 4.687 4.320 -0.000 0.000 0.279 154 K C -1.570 174.980 176.600 -0.084 0.000 0.986 154 K CA -0.811 55.460 56.287 -0.026 0.000 0.880 154 K CB 1.632 34.044 32.500 -0.146 0.000 1.474 154 K HN -0.042 nan 8.250 nan 0.000 0.433 155 K N 1.930 122.280 120.400 -0.084 0.000 2.338 155 K HA 0.236 4.556 4.320 -0.000 0.000 0.290 155 K C -0.391 176.154 176.600 -0.091 0.000 1.069 155 K CA -0.239 56.018 56.287 -0.050 0.000 0.941 155 K CB 0.159 32.640 32.500 -0.031 0.000 1.023 155 K HN 0.223 nan 8.250 nan 0.000 0.477 156 I N 4.226 124.775 120.570 -0.035 0.000 2.306 156 I HA 0.099 4.269 4.170 -0.000 0.000 0.288 156 I C 0.557 176.750 176.117 0.126 0.000 1.036 156 I CA -0.373 60.914 61.300 -0.022 0.000 1.221 156 I CB 0.356 38.362 38.000 0.010 0.000 1.385 156 I HN 0.594 nan 8.210 nan 0.000 0.472 157 T N 3.759 118.367 114.554 0.090 0.000 2.932 157 T HA 0.696 5.046 4.350 -0.000 0.000 0.289 157 T C 0.035 174.810 174.700 0.124 0.000 1.039 157 T CA -0.736 61.429 62.100 0.108 0.000 1.024 157 T CB 2.133 71.027 68.868 0.043 0.000 1.090 157 T HN 0.256 nan 8.240 nan 0.000 0.496 158 I N 2.552 123.162 120.570 0.067 0.000 2.256 158 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 158 I C 1.603 177.720 176.117 -0.000 0.000 1.127 158 I CA -0.670 60.620 61.300 -0.016 0.000 1.247 158 I CB 0.449 38.282 38.000 -0.279 0.000 1.460 158 I HN 0.972 nan 8.210 nan 0.000 0.511 159 A N 4.155 127.006 122.820 0.052 0.000 1.930 159 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 159 A C 0.817 178.436 177.584 0.058 0.000 1.175 159 A CA 1.401 53.468 52.037 0.051 0.000 0.627 159 A CB -0.072 18.966 19.000 0.064 0.000 0.815 159 A HN 0.639 nan 8.150 nan 0.000 0.443 160 D N -3.234 117.222 120.400 0.094 0.000 2.615 160 D HA 0.535 5.175 4.640 -0.000 0.000 0.267 160 D C -1.423 174.920 176.300 0.072 0.000 1.236 160 D CA 0.270 54.334 54.000 0.106 0.000 0.839 160 D CB 1.968 42.894 40.800 0.210 0.000 1.380 160 D HN 0.603 nan 8.370 nan 0.000 0.433 161 C N 0.045 119.284 119.300 -0.103 0.000 3.292 161 C HA 1.031 5.491 4.460 -0.000 0.000 0.368 161 C C -0.052 174.536 174.990 -0.670 0.000 1.141 161 C CA -0.067 58.666 59.018 -0.475 0.000 1.194 161 C CB 1.021 28.682 27.740 -0.132 0.000 1.533 161 C HN 0.826 nan 8.230 nan 0.000 0.532 162 G N 0.859 108.967 108.800 -1.153 0.000 2.428 162 G HA2 0.557 4.517 3.960 -0.000 0.000 0.305 162 G HA3 0.557 4.517 3.960 -0.000 0.000 0.305 162 G C -2.283 172.435 174.900 -0.303 0.000 1.260 162 G CA -0.364 44.441 45.100 -0.492 0.000 0.853 162 G HN 1.120 nan 8.290 nan 0.000 0.480 163 Q N -0.240 119.569 119.800 0.015 0.000 2.256 163 Q HA 0.679 5.019 4.340 -0.000 0.000 0.257 163 Q C -0.967 175.169 176.000 0.227 0.000 0.936 163 Q CA -0.630 55.239 55.803 0.109 0.000 0.903 163 Q CB 1.453 30.218 28.738 0.046 0.000 1.263 163 Q HN 0.429 nan 8.270 nan 0.000 0.440 164 L N 4.236 125.589 121.223 0.217 0.000 2.272 164 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 164 L C -0.197 176.727 176.870 0.090 0.000 1.032 164 L CA -0.037 54.903 54.840 0.166 0.000 0.810 164 L CB 1.186 43.337 42.059 0.153 0.000 1.205 164 L HN 1.017 nan 8.230 nan 0.000 0.422 165 E N 0.000 120.238 120.200 0.064 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.425 56.400 0.041 0.000 0.976 165 E CB 0.000 29.719 29.700 0.032 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440