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 3pu6_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKKVLLCVGN ELRGDDGVAI ALGRLVEEQX PEWSVFFGYD TPESEFGKLR DATA SEQUENCE ELAPDVIVVA DAXSGXXXXE IEFLDLSDER TYLYXXXXXP TPILISYLRG DATA SEQUENCE ICSKTIFLGI SVLLENVLHF SEGLSQGASD SAFVALGRIK ELDGXLK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.749 176.870 -0.202 0.000 1.165 1 L CA 0.000 54.758 54.840 -0.137 0.000 0.813 1 L CB 0.000 41.978 42.059 -0.134 0.000 0.961 2 K N 4.743 125.030 120.400 -0.189 0.000 2.310 2 K HA 0.391 4.711 4.320 0.000 0.000 0.290 2 K C -0.807 175.596 176.600 -0.327 0.000 1.077 2 K CA -0.289 55.864 56.287 -0.224 0.000 0.922 2 K CB 0.534 32.944 32.500 -0.150 0.000 1.057 2 K HN 0.364 nan 8.250 nan 0.000 0.479 3 K N 2.470 122.569 120.400 -0.502 0.000 2.394 3 K HA 0.327 4.647 4.320 0.000 0.000 0.260 3 K C -0.799 175.447 176.600 -0.591 0.000 0.967 3 K CA -0.689 55.117 56.287 -0.802 0.000 0.855 3 K CB 1.863 33.366 32.500 -1.662 0.000 1.101 3 K HN 0.174 nan 8.250 nan 0.000 0.433 4 V N 3.848 123.565 119.914 -0.328 0.000 2.513 4 V HA 0.359 4.480 4.120 0.000 0.000 0.299 4 V C -0.934 175.203 176.094 0.070 0.000 1.035 4 V CA -1.002 61.169 62.300 -0.216 0.000 0.889 4 V CB 1.683 33.276 31.823 -0.383 0.000 0.988 4 V HN 0.527 nan 8.190 nan 0.000 0.440 5 L N 6.082 127.337 121.223 0.052 0.000 2.316 5 L HA 0.604 4.945 4.340 0.000 0.000 0.280 5 L C -0.872 175.927 176.870 -0.118 0.000 1.006 5 L CA -0.406 54.444 54.840 0.017 0.000 0.836 5 L CB 1.236 43.264 42.059 -0.052 0.000 1.221 5 L HN 0.611 nan 8.230 nan 0.000 0.418 6 L N 6.377 127.569 121.223 -0.052 0.000 2.268 6 L HA 0.462 4.802 4.340 0.000 0.000 0.289 6 L C -0.718 176.109 176.870 -0.071 0.000 1.064 6 L CA 0.118 54.951 54.840 -0.011 0.000 0.824 6 L CB 0.362 42.489 42.059 0.113 0.000 1.202 6 L HN 0.748 nan 8.230 nan 0.000 0.433 7 C N 4.979 124.167 119.300 -0.187 0.000 2.325 7 C HA 0.654 5.114 4.460 0.000 0.000 0.347 7 C C 0.358 175.288 174.990 -0.099 0.000 1.263 7 C CA -0.995 57.910 59.018 -0.190 0.000 1.806 7 C CB 0.277 27.820 27.740 -0.328 0.000 2.405 7 C HN 0.603 nan 8.230 nan 0.000 0.537 8 V N 3.307 123.208 119.914 -0.022 0.000 2.667 8 V HA 1.002 5.122 4.120 0.000 0.000 0.308 8 V C 0.552 176.681 176.094 0.059 0.000 1.048 8 V CA 0.481 62.807 62.300 0.042 0.000 0.928 8 V CB 1.439 33.319 31.823 0.094 0.000 1.004 8 V HN 1.342 nan 8.190 nan 0.000 0.444 9 G N 2.505 111.367 108.800 0.103 0.000 2.351 9 G HA2 0.096 4.056 3.960 0.000 0.000 0.353 9 G HA3 0.096 4.056 3.960 0.000 0.000 0.353 9 G C -1.664 173.343 174.900 0.177 0.000 1.358 9 G CA -0.685 44.485 45.100 0.117 0.000 0.995 9 G HN 0.736 nan 8.290 nan 0.000 0.611 10 N N -0.091 118.698 118.700 0.148 0.000 2.491 10 N HA 0.321 5.062 4.740 0.000 0.000 0.274 10 N C 0.754 176.341 175.510 0.128 0.000 1.023 10 N CA -0.468 52.673 53.050 0.152 0.000 0.902 10 N CB 2.012 40.566 38.487 0.113 0.000 1.267 10 N HN 0.637 nan 8.380 nan 0.000 0.503 11 E N 2.339 122.624 120.200 0.143 0.000 2.418 11 E HA 0.009 4.359 4.350 0.000 0.000 0.197 11 E C 0.871 177.505 176.600 0.057 0.000 1.026 11 E CA 0.666 57.126 56.400 0.099 0.000 0.862 11 E CB 0.360 30.123 29.700 0.105 0.000 0.799 11 E HN 0.617 nan 8.360 nan 0.000 0.518 12 L N 0.222 121.500 121.223 0.091 0.000 2.592 12 L HA 0.094 4.435 4.340 0.000 0.000 0.227 12 L C 1.136 178.069 176.870 0.105 0.000 1.127 12 L CA 0.071 54.988 54.840 0.128 0.000 0.884 12 L CB 0.214 42.458 42.059 0.309 0.000 1.065 12 L HN -0.116 nan 8.230 nan 0.000 0.457 13 R N 0.842 121.390 120.500 0.079 0.000 2.935 13 R HA 0.341 4.681 4.340 0.000 0.000 0.354 13 R C 0.811 177.129 176.300 0.030 0.000 1.206 13 R CA 0.359 56.498 56.100 0.065 0.000 1.082 13 R CB 0.075 30.418 30.300 0.072 0.000 1.431 13 R HN 0.288 nan 8.270 nan 0.000 0.582 14 G N 1.675 110.474 108.800 -0.003 0.000 2.591 14 G HA2 -0.380 3.580 3.960 0.000 0.000 0.298 14 G HA3 -0.380 3.580 3.960 0.000 0.000 0.298 14 G C 0.441 175.348 174.900 0.012 0.000 1.195 14 G CA 0.481 45.579 45.100 -0.003 0.000 0.989 14 G HN 0.351 nan 8.290 nan 0.000 0.551 15 D N 1.071 121.481 120.400 0.017 0.000 2.392 15 D HA 0.097 4.737 4.640 0.000 0.000 0.228 15 D C 1.627 177.940 176.300 0.023 0.000 1.003 15 D CA 1.135 55.146 54.000 0.017 0.000 0.917 15 D CB -0.163 40.647 40.800 0.017 0.000 0.890 15 D HN 0.481 nan 8.370 nan 0.000 0.532 16 D N -0.617 119.802 120.400 0.032 0.000 2.349 16 D HA 0.003 4.643 4.640 0.000 0.000 0.224 16 D C 1.858 178.192 176.300 0.057 0.000 1.029 16 D CA 0.430 54.456 54.000 0.044 0.000 0.879 16 D CB -0.010 40.820 40.800 0.051 0.000 0.906 16 D HN 0.131 nan 8.370 nan 0.000 0.528 17 G N -0.396 108.436 108.800 0.053 0.000 3.284 17 G HA2 -0.010 3.951 3.960 0.000 0.000 0.236 17 G HA3 -0.010 3.951 3.960 0.000 0.000 0.236 17 G C 1.404 176.327 174.900 0.039 0.000 1.158 17 G CA 0.040 45.181 45.100 0.068 0.000 0.774 17 G HN 0.240 nan 8.290 nan 0.000 0.545 18 V N 1.399 121.321 119.914 0.013 0.000 2.324 18 V HA -0.188 3.933 4.120 0.000 0.000 0.250 18 V C 2.988 179.055 176.094 -0.044 0.000 1.060 18 V CA 2.755 65.043 62.300 -0.020 0.000 1.042 18 V CB -0.287 31.520 31.823 -0.027 0.000 0.650 18 V HN 0.401 nan 8.190 nan 0.000 0.450 19 A N -0.403 122.394 122.820 -0.037 0.000 2.067 19 A HA -0.064 4.257 4.320 0.000 0.000 0.219 19 A C 2.012 179.569 177.584 -0.045 0.000 1.158 19 A CA 1.533 53.527 52.037 -0.072 0.000 0.661 19 A CB -0.426 18.531 19.000 -0.072 0.000 0.801 19 A HN 0.531 nan 8.150 nan 0.000 0.452 20 I N -0.065 120.525 120.570 0.033 0.000 2.286 20 I HA -0.159 4.011 4.170 0.000 0.000 0.245 20 I C 2.888 179.091 176.117 0.144 0.000 1.104 20 I CA 1.167 62.557 61.300 0.151 0.000 1.397 20 I CB -1.755 36.361 38.000 0.195 0.000 1.072 20 I HN 0.331 nan 8.210 nan 0.000 0.417 21 A N 1.214 124.056 122.820 0.037 0.000 1.865 21 A HA -0.236 4.084 4.320 0.000 0.000 0.217 21 A C 2.357 179.882 177.584 -0.097 0.000 1.191 21 A CA 1.814 53.835 52.037 -0.026 0.000 0.623 21 A CB -1.120 17.839 19.000 -0.068 0.000 0.826 21 A HN 0.392 nan 8.150 nan 0.000 0.444 22 L N 0.250 121.385 121.223 -0.146 0.000 2.081 22 L HA -0.100 4.241 4.340 0.000 0.000 0.212 22 L C 2.336 179.097 176.870 -0.183 0.000 1.080 22 L CA 2.435 57.144 54.840 -0.218 0.000 0.754 22 L CB -0.988 40.932 42.059 -0.232 0.000 0.893 22 L HN 0.312 nan 8.230 nan 0.000 0.433 23 G N -0.863 107.864 108.800 -0.122 0.000 2.418 23 G HA2 -0.258 3.703 3.960 0.000 0.000 0.217 23 G HA3 -0.258 3.703 3.960 0.000 0.000 0.217 23 G C 1.728 176.649 174.900 0.035 0.000 1.158 23 G CA 0.760 45.753 45.100 -0.179 0.000 0.771 23 G HN 0.427 nan 8.290 nan 0.000 0.545 24 R N -0.269 120.340 120.500 0.180 0.000 2.148 24 R HA 0.112 4.453 4.340 0.000 0.000 0.227 24 R C 2.544 178.860 176.300 0.026 0.000 1.103 24 R CA 0.598 56.796 56.100 0.163 0.000 0.983 24 R CB -0.335 30.027 30.300 0.102 0.000 0.874 24 R HN 0.350 nan 8.270 nan 0.000 0.451 25 L N -0.134 121.043 121.223 -0.077 0.000 2.044 25 L HA -0.123 4.218 4.340 0.000 0.000 0.205 25 L C 2.328 179.136 176.870 -0.103 0.000 1.075 25 L CA 0.876 55.641 54.840 -0.125 0.000 0.747 25 L CB -0.438 41.460 42.059 -0.267 0.000 0.903 25 L HN -0.009 nan 8.230 nan 0.000 0.435 26 V N -0.176 119.649 119.914 -0.149 0.000 2.407 26 V HA -0.268 3.853 4.120 0.000 0.000 0.248 26 V C 2.448 178.508 176.094 -0.057 0.000 1.055 26 V CA 1.646 63.838 62.300 -0.180 0.000 1.049 26 V CB -0.411 31.225 31.823 -0.311 0.000 0.662 26 V HN 0.446 nan 8.190 nan 0.000 0.455 27 E N -0.124 120.077 120.200 0.001 0.000 2.051 27 E HA -0.257 4.093 4.350 0.000 0.000 0.192 27 E C 2.245 178.884 176.600 0.065 0.000 0.991 27 E CA 1.695 58.140 56.400 0.074 0.000 0.799 27 E CB 0.022 29.810 29.700 0.147 0.000 0.748 27 E HN 0.707 nan 8.360 nan 0.000 0.449 28 E N 0.210 120.436 120.200 0.043 0.000 2.015 28 E HA -0.114 4.236 4.350 0.000 0.000 0.191 28 E C 0.913 177.533 176.600 0.034 0.000 0.991 28 E CA 0.793 57.217 56.400 0.040 0.000 0.802 28 E CB 0.109 29.830 29.700 0.035 0.000 0.759 28 E HN 0.236 nan 8.360 nan 0.000 0.447 32 E N -0.645 119.636 120.200 0.134 0.000 2.347 32 E HA -0.044 4.307 4.350 0.000 0.000 0.196 32 E C -0.427 176.155 176.600 -0.030 0.000 1.008 32 E CA 0.566 56.993 56.400 0.045 0.000 0.852 32 E CB 0.012 29.721 29.700 0.016 0.000 0.783 32 E HN 0.394 nan 8.360 nan 0.000 0.505 33 W N 1.706 122.984 121.300 -0.037 0.000 2.338 33 W HA 0.128 4.789 4.660 0.000 0.000 0.307 33 W C 0.252 176.727 176.519 -0.072 0.000 1.167 33 W CA -0.551 56.752 57.345 -0.069 0.000 1.208 33 W CB 1.049 30.463 29.460 -0.075 0.000 1.228 33 W HN -0.223 nan 8.180 nan 0.000 0.499 34 S N 2.095 117.820 115.700 0.041 0.000 2.457 34 S HA 0.666 5.136 4.470 0.000 0.000 0.289 34 S C -0.821 173.720 174.600 -0.099 0.000 1.163 34 S CA -0.901 57.302 58.200 0.005 0.000 1.078 34 S CB 0.938 64.120 63.200 -0.030 0.000 0.987 34 S HN 0.217 nan 8.310 nan 0.000 0.482 35 V N 4.599 124.529 119.914 0.026 0.000 2.394 35 V HA 0.463 4.583 4.120 0.000 0.000 0.282 35 V C -0.880 175.310 176.094 0.160 0.000 1.031 35 V CA -0.687 61.565 62.300 -0.081 0.000 0.881 35 V CB 0.381 32.093 31.823 -0.185 0.000 0.982 35 V HN 0.813 nan 8.190 nan 0.000 0.451 36 F N 4.447 124.261 119.950 -0.227 0.000 2.402 36 F HA 0.554 5.081 4.527 0.001 0.000 0.355 36 F C -0.125 175.486 175.800 -0.315 0.000 1.123 36 F CA -1.977 55.939 58.000 -0.140 0.000 1.021 36 F CB 1.042 40.032 39.000 -0.016 0.000 1.160 36 F HN 0.325 nan 8.300 nan 0.000 0.451 37 F N 1.768 121.735 119.950 0.028 0.000 2.434 37 F HA 0.382 4.910 4.527 0.001 0.000 0.358 37 F C 1.395 177.030 175.800 -0.276 0.000 1.136 37 F CA -0.160 57.652 58.000 -0.313 0.000 1.157 37 F CB 0.863 39.496 39.000 -0.611 0.000 1.167 37 F HN 0.647 nan 8.300 nan 0.000 0.539 38 G N 1.947 110.698 108.800 -0.082 0.000 2.838 38 G HA2 0.026 3.987 3.960 0.000 0.000 0.210 38 G HA3 0.026 3.987 3.960 0.000 0.000 0.210 38 G C 0.453 175.436 174.900 0.139 0.000 1.153 38 G CA 0.068 45.199 45.100 0.050 0.000 0.778 38 G HN 0.658 nan 8.290 nan 0.000 0.539 39 Y N 1.682 122.072 120.300 0.149 0.000 2.790 39 Y HA -0.386 4.165 4.550 0.001 0.000 0.466 39 Y C 1.893 177.840 175.900 0.079 0.000 1.130 39 Y CA 1.809 59.978 58.100 0.114 0.000 2.703 39 Y CB -0.986 37.526 38.460 0.088 0.000 1.159 39 Y HN 0.387 nan 8.280 nan 0.000 0.625 40 D N -0.373 120.185 120.400 0.263 0.000 2.363 40 D HA 0.157 4.797 4.640 0.000 0.000 0.214 40 D C 0.283 176.639 176.300 0.093 0.000 1.093 40 D CA 0.945 55.031 54.000 0.143 0.000 0.837 40 D CB -0.531 40.337 40.800 0.113 0.000 0.948 40 D HN 0.564 nan 8.370 nan 0.000 0.507 41 T N -2.332 112.279 114.554 0.095 0.000 3.630 41 T HA 0.321 4.672 4.350 0.000 0.000 0.238 41 T C -2.277 172.403 174.700 -0.034 0.000 1.195 41 T CA -1.313 60.797 62.100 0.017 0.000 1.433 41 T CB 1.336 70.204 68.868 -0.000 0.000 0.940 41 T HN -0.278 nan 8.240 nan 0.000 0.641 42 P HA -0.204 nan 4.420 nan 0.000 0.218 42 P C 1.822 178.945 177.300 -0.295 0.000 1.146 42 P CA 1.174 64.265 63.100 -0.015 0.000 0.820 42 P CB 0.164 31.926 31.700 0.103 0.000 0.778 43 E N 0.002 119.866 120.200 -0.560 0.000 2.274 43 E HA -0.130 4.220 4.350 0.000 0.000 0.194 43 E C 1.724 177.738 176.600 -0.977 0.000 0.996 43 E CA 1.506 57.026 56.400 -1.467 0.000 0.840 43 E CB -1.185 28.011 29.700 -0.840 0.000 0.772 43 E HN 0.321 nan 8.360 nan 0.000 0.491 44 S N 0.845 116.285 115.700 -0.434 0.000 2.493 44 S HA -0.111 4.360 4.470 0.000 0.000 0.243 44 S C 1.293 175.783 174.600 -0.183 0.000 0.991 44 S CA 0.803 58.861 58.200 -0.237 0.000 0.957 44 S CB -0.103 63.034 63.200 -0.104 0.000 0.756 44 S HN 0.165 nan 8.310 nan 0.000 0.521 45 E N 0.048 120.130 120.200 -0.196 0.000 2.481 45 E HA 0.207 4.557 4.350 0.000 0.000 0.198 45 E C 0.672 177.421 176.600 0.248 0.000 1.027 45 E CA -0.083 56.323 56.400 0.010 0.000 0.900 45 E CB -0.241 29.539 29.700 0.132 0.000 0.993 45 E HN 0.545 nan 8.360 nan 0.000 0.482 46 F N 1.114 121.117 119.950 0.088 0.000 2.234 46 F HA 0.030 4.557 4.527 0.001 0.000 0.299 46 F C 2.343 178.238 175.800 0.158 0.000 1.087 46 F CA 0.885 58.987 58.000 0.169 0.000 1.340 46 F CB -1.378 37.629 39.000 0.010 0.000 1.031 46 F HN 0.083 nan 8.300 nan 0.000 0.500 47 G N 0.602 109.556 108.800 0.255 0.000 2.480 47 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 47 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 47 G C 1.776 176.765 174.900 0.149 0.000 1.200 47 G CA 0.733 45.931 45.100 0.163 0.000 0.782 47 G HN 0.290 nan 8.290 nan 0.000 0.554 48 K N 0.161 120.622 120.400 0.101 0.000 2.113 48 K HA -0.017 4.304 4.320 0.000 0.000 0.208 48 K C 2.504 179.264 176.600 0.266 0.000 1.047 48 K CA 0.891 57.236 56.287 0.096 0.000 0.928 48 K CB -0.344 32.065 32.500 -0.152 0.000 0.716 48 K HN 0.279 nan 8.250 nan 0.000 0.446 49 L N 0.684 122.114 121.223 0.345 0.000 2.027 49 L HA -0.161 4.179 4.340 0.000 0.000 0.206 49 L C 2.592 179.578 176.870 0.192 0.000 1.074 49 L CA 1.286 56.328 54.840 0.336 0.000 0.745 49 L CB -0.354 41.931 42.059 0.377 0.000 0.898 49 L HN 0.156 nan 8.230 nan 0.000 0.433 50 R N -0.212 120.400 120.500 0.186 0.000 2.091 50 R HA -0.228 4.113 4.340 0.000 0.000 0.238 50 R C 2.203 178.554 176.300 0.085 0.000 1.136 50 R CA 1.588 57.755 56.100 0.110 0.000 0.959 50 R CB -0.278 30.101 30.300 0.132 0.000 0.856 50 R HN 0.198 nan 8.270 nan 0.000 0.437 51 E N 0.735 120.999 120.200 0.106 0.000 2.208 51 E HA -0.121 4.229 4.350 0.000 0.000 0.193 51 E C 1.533 178.179 176.600 0.076 0.000 0.988 51 E CA 0.653 57.102 56.400 0.082 0.000 0.828 51 E CB 0.058 29.809 29.700 0.084 0.000 0.763 51 E HN 0.178 nan 8.360 nan 0.000 0.478 52 L N -0.348 120.936 121.223 0.102 0.000 2.416 52 L HA 0.377 4.718 4.340 0.000 0.000 0.216 52 L C 0.771 177.658 176.870 0.029 0.000 1.098 52 L CA 1.230 56.120 54.840 0.083 0.000 0.840 52 L CB -0.300 41.844 42.059 0.142 0.000 0.981 52 L HN 0.102 nan 8.230 nan 0.000 0.462 53 A N -0.481 122.353 122.820 0.022 0.000 2.610 53 A HA -0.155 4.165 4.320 0.000 0.000 0.299 53 A C -1.833 175.724 177.584 -0.046 0.000 1.487 53 A CA 0.429 52.456 52.037 -0.017 0.000 0.743 53 A CB -2.778 16.210 19.000 -0.019 0.000 1.070 53 A HN 0.451 nan 8.150 nan 0.000 0.439 54 P HA 0.122 nan 4.420 nan 0.000 0.269 54 P C 0.667 177.903 177.300 -0.108 0.000 1.211 54 P CA 0.052 63.090 63.100 -0.103 0.000 0.781 54 P CB 0.484 32.110 31.700 -0.124 0.000 0.877 55 D N -0.188 120.133 120.400 -0.132 0.000 2.183 55 D HA 0.015 4.655 4.640 0.000 0.000 0.205 55 D C 0.231 176.456 176.300 -0.125 0.000 0.962 55 D CA 1.293 55.220 54.000 -0.122 0.000 0.849 55 D CB 0.290 41.012 40.800 -0.129 0.000 0.978 55 D HN 0.084 nan 8.370 nan 0.000 0.488 56 V N 1.808 121.624 119.914 -0.162 0.000 2.577 56 V HA 0.360 4.481 4.120 0.000 0.000 0.303 56 V C -0.275 175.752 176.094 -0.111 0.000 1.042 56 V CA -0.647 61.573 62.300 -0.134 0.000 0.872 56 V CB 2.497 34.215 31.823 -0.175 0.000 0.998 56 V HN -0.087 nan 8.190 nan 0.000 0.423 57 I N 4.868 125.416 120.570 -0.037 0.000 2.382 57 I HA 0.456 4.626 4.170 0.000 0.000 0.286 57 I C -0.535 175.636 176.117 0.091 0.000 1.002 57 I CA -0.795 60.512 61.300 0.012 0.000 1.135 57 I CB 1.970 39.971 38.000 0.003 0.000 1.288 57 I HN 0.267 nan 8.210 nan 0.000 0.448 58 V N 7.212 127.225 119.914 0.164 0.000 2.370 58 V HA 0.262 4.382 4.120 0.000 0.000 0.279 58 V C -0.085 176.061 176.094 0.087 0.000 1.029 58 V CA -0.656 61.742 62.300 0.163 0.000 0.870 58 V CB 2.023 33.978 31.823 0.220 0.000 0.984 58 V HN 0.485 nan 8.190 nan 0.000 0.451 59 V N 6.226 126.191 119.914 0.086 0.000 2.328 59 V HA 0.854 4.974 4.120 0.000 0.000 0.278 59 V C 0.314 176.368 176.094 -0.065 0.000 1.021 59 V CA -0.183 62.162 62.300 0.075 0.000 0.838 59 V CB 1.124 33.068 31.823 0.202 0.000 0.999 59 V HN 1.010 nan 8.190 nan 0.000 0.447 60 A N 5.169 127.920 122.820 -0.116 0.000 2.324 60 A HA 0.853 5.173 4.320 0.000 0.000 0.330 60 A C -0.745 176.763 177.584 -0.127 0.000 1.165 60 A CA -0.476 51.425 52.037 -0.228 0.000 0.813 60 A CB 1.442 20.309 19.000 -0.223 0.000 1.197 60 A HN 0.848 nan 8.150 nan 0.000 0.484 61 D N -0.343 119.970 120.400 -0.145 0.000 2.655 61 D HA 0.602 5.242 4.640 0.000 0.000 0.229 61 D C 0.067 176.376 176.300 0.015 0.000 1.229 61 D CA 0.357 54.366 54.000 0.014 0.000 0.807 61 D CB 2.030 42.943 40.800 0.188 0.000 1.514 61 D HN 0.768 nan 8.370 nan 0.000 0.444 71 I N 0.980 121.555 120.570 0.008 0.000 2.651 71 I HA 0.357 4.527 4.170 0.000 0.000 0.287 71 I C -0.952 175.195 176.117 0.049 0.000 1.244 71 I CA -0.816 60.478 61.300 -0.010 0.000 1.061 71 I CB 2.371 40.324 38.000 -0.079 0.000 1.286 71 I HN 0.623 nan 8.210 nan 0.000 0.434 72 E N 5.683 125.941 120.200 0.097 0.000 2.259 72 E HA 0.413 4.764 4.350 0.000 0.000 0.281 72 E C -1.692 175.072 176.600 0.273 0.000 1.027 72 E CA -0.007 56.511 56.400 0.196 0.000 0.838 72 E CB 0.860 30.732 29.700 0.286 0.000 1.066 72 E HN 0.271 nan 8.360 nan 0.000 0.401 73 F N 5.959 125.948 119.950 0.064 0.000 2.716 73 F HA 0.435 4.962 4.527 0.001 0.000 0.354 73 F C -1.773 174.075 175.800 0.080 0.000 1.168 73 F CA -1.037 56.986 58.000 0.038 0.000 1.045 73 F CB 0.335 39.334 39.000 -0.002 0.000 1.311 73 F HN 0.396 nan 8.300 nan 0.000 0.477 74 L N 3.719 124.975 121.223 0.055 0.000 2.388 74 L HA 0.419 4.760 4.340 0.000 0.000 0.264 74 L C -0.952 175.888 176.870 -0.049 0.000 0.998 74 L CA -0.993 53.848 54.840 0.002 0.000 0.817 74 L CB 2.156 44.296 42.059 0.134 0.000 1.338 74 L HN 0.279 nan 8.230 nan 0.000 0.414 75 D N 2.180 122.539 120.400 -0.069 0.000 2.411 75 D HA 0.257 4.897 4.640 0.000 0.000 0.225 75 D C 0.544 176.857 176.300 0.023 0.000 1.156 75 D CA -0.099 53.872 54.000 -0.049 0.000 0.874 75 D CB 0.928 41.682 40.800 -0.076 0.000 1.034 75 D HN 0.440 nan 8.370 nan 0.000 0.502 76 L N 2.806 124.065 121.223 0.061 0.000 2.610 76 L HA -0.019 4.321 4.340 0.000 0.000 0.232 76 L C 2.204 179.089 176.870 0.023 0.000 1.149 76 L CA 0.147 55.052 54.840 0.108 0.000 0.872 76 L CB -0.347 41.821 42.059 0.182 0.000 0.992 76 L HN 0.376 nan 8.230 nan 0.000 0.447 77 S N -0.082 115.609 115.700 -0.014 0.000 2.382 77 S HA -0.199 4.271 4.470 0.000 0.000 0.228 77 S C 0.860 175.449 174.600 -0.019 0.000 1.027 77 S CA 0.608 58.781 58.200 -0.044 0.000 0.991 77 S CB -0.265 62.908 63.200 -0.046 0.000 0.823 77 S HN 0.471 nan 8.310 nan 0.000 0.469 78 D N 0.918 121.326 120.400 0.013 0.000 2.382 78 D HA 0.164 4.804 4.640 0.000 0.000 0.259 78 D C 0.969 177.315 176.300 0.078 0.000 1.224 78 D CA 0.106 54.128 54.000 0.036 0.000 0.894 78 D CB 0.936 41.760 40.800 0.040 0.000 1.127 78 D HN 0.236 nan 8.370 nan 0.000 0.487 79 E N 3.224 123.464 120.200 0.066 0.000 2.051 79 E HA -0.165 4.185 4.350 0.000 0.000 0.192 79 E C 1.791 178.477 176.600 0.143 0.000 0.991 79 E CA 1.125 57.583 56.400 0.097 0.000 0.799 79 E CB 0.081 29.813 29.700 0.053 0.000 0.748 79 E HN 0.515 nan 8.360 nan 0.000 0.449 80 R N -0.601 119.984 120.500 0.142 0.000 2.096 80 R HA -0.169 4.171 4.340 0.000 0.000 0.240 80 R C 2.157 178.647 176.300 0.316 0.000 1.139 80 R CA 2.206 58.450 56.100 0.240 0.000 0.952 80 R CB -0.539 29.887 30.300 0.209 0.000 0.854 80 R HN 0.221 nan 8.270 nan 0.000 0.436 81 T N -0.170 114.511 114.554 0.213 0.000 2.708 81 T HA -0.213 4.137 4.350 0.000 0.000 0.266 81 T C 1.370 176.171 174.700 0.168 0.000 1.037 81 T CA 1.583 63.795 62.100 0.187 0.000 1.146 81 T CB -0.571 68.370 68.868 0.120 0.000 0.865 81 T HN 0.369 nan 8.240 nan 0.000 0.435 82 Y N 2.081 122.401 120.300 0.033 0.000 2.114 82 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 82 Y C 2.041 177.912 175.900 -0.049 0.000 1.165 82 Y CA 1.108 59.203 58.100 -0.010 0.000 1.148 82 Y CB -0.711 37.734 38.460 -0.025 0.000 0.972 82 Y HN 0.132 nan 8.280 nan 0.000 0.504 83 L N -1.311 119.837 121.223 -0.124 0.000 2.042 83 L HA -0.226 4.114 4.340 0.000 0.000 0.210 83 L C 0.627 177.190 176.870 -0.511 0.000 1.076 83 L CA 1.104 55.709 54.840 -0.392 0.000 0.749 83 L CB -0.752 41.028 42.059 -0.466 0.000 0.893 83 L HN 0.170 nan 8.230 nan 0.000 0.432 91 T N -2.601 111.938 114.554 -0.026 0.000 3.483 91 T HA 0.317 4.668 4.350 0.000 0.000 0.258 91 T C -2.069 172.666 174.700 0.058 0.000 1.013 91 T CA -1.181 60.955 62.100 0.059 0.000 1.078 91 T CB 0.972 69.926 68.868 0.143 0.000 1.111 91 T HN -0.173 nan 8.240 nan 0.000 0.538 92 P HA -0.123 nan 4.420 nan 0.000 0.215 92 P C 1.538 178.891 177.300 0.089 0.000 1.163 92 P CA 1.222 64.336 63.100 0.024 0.000 0.894 92 P CB -0.015 31.681 31.700 -0.007 0.000 0.791 93 I N -2.307 118.319 120.570 0.093 0.000 2.493 93 I HA -0.164 4.006 4.170 0.000 0.000 0.254 93 I C 2.265 178.483 176.117 0.169 0.000 1.160 93 I CA 0.734 62.106 61.300 0.119 0.000 1.445 93 I CB -0.711 37.349 38.000 0.100 0.000 1.086 93 I HN -0.063 nan 8.210 nan 0.000 0.433 94 L N 1.549 122.886 121.223 0.190 0.000 2.005 94 L HA -0.131 4.210 4.340 0.000 0.000 0.207 94 L C 2.385 179.387 176.870 0.220 0.000 1.072 94 L CA 1.869 56.868 54.840 0.265 0.000 0.744 94 L CB -0.479 41.741 42.059 0.267 0.000 0.895 94 L HN 0.076 nan 8.230 nan 0.000 0.433 95 I N -0.449 120.229 120.570 0.181 0.000 2.264 95 I HA -0.320 3.851 4.170 0.000 0.000 0.248 95 I C 2.371 178.563 176.117 0.125 0.000 1.111 95 I CA 1.591 62.991 61.300 0.167 0.000 1.382 95 I CB -0.408 37.694 38.000 0.170 0.000 1.060 95 I HN 0.468 nan 8.210 nan 0.000 0.418 96 S N -0.636 115.152 115.700 0.146 0.000 2.461 96 S HA -0.181 4.289 4.470 0.000 0.000 0.228 96 S C 1.923 176.521 174.600 -0.004 0.000 1.005 96 S CA 0.338 58.577 58.200 0.065 0.000 0.942 96 S CB -0.692 62.597 63.200 0.148 0.000 0.776 96 S HN 0.560 nan 8.310 nan 0.000 0.514 97 Y N 2.493 122.738 120.300 -0.091 0.000 2.184 97 Y HA 0.089 4.639 4.550 0.000 0.000 0.290 97 Y C 1.941 177.702 175.900 -0.233 0.000 1.129 97 Y CA 1.250 59.225 58.100 -0.208 0.000 1.144 97 Y CB -0.306 37.924 38.460 -0.384 0.000 0.995 97 Y HN 0.153 nan 8.280 nan 0.000 0.513 98 L N 0.122 121.198 121.223 -0.245 0.000 2.046 98 L HA -0.227 4.113 4.340 0.000 0.000 0.208 98 L C 2.464 179.173 176.870 -0.268 0.000 1.077 98 L CA 1.545 56.227 54.840 -0.263 0.000 0.747 98 L CB -0.612 41.429 42.059 -0.029 0.000 0.896 98 L HN 0.155 nan 8.230 nan 0.000 0.432 99 R N 0.078 120.451 120.500 -0.212 0.000 2.159 99 R HA -0.111 4.229 4.340 0.000 0.000 0.237 99 R C 2.315 178.461 176.300 -0.256 0.000 1.131 99 R CA 1.111 57.076 56.100 -0.225 0.000 0.982 99 R CB -0.573 29.550 30.300 -0.294 0.000 0.868 99 R HN 0.464 nan 8.270 nan 0.000 0.453 100 G N 0.630 109.235 108.800 -0.324 0.000 2.453 100 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 100 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 100 G C 1.411 176.107 174.900 -0.339 0.000 1.147 100 G CA 0.083 44.994 45.100 -0.316 0.000 0.802 100 G HN 0.130 nan 8.290 nan 0.000 0.535 101 I N -0.540 119.756 120.570 -0.457 0.000 2.353 101 I HA 0.072 4.242 4.170 0.000 0.000 0.248 101 I C 0.738 176.731 176.117 -0.207 0.000 1.119 101 I CA 0.284 61.381 61.300 -0.338 0.000 1.417 101 I CB 0.064 37.848 38.000 -0.360 0.000 1.078 101 I HN 0.175 nan 8.210 nan 0.000 0.421 102 C N 0.200 119.382 119.300 -0.197 0.000 2.608 102 C HA 0.320 4.781 4.460 0.000 0.000 0.325 102 C C 1.696 176.609 174.990 -0.129 0.000 1.147 102 C CA -0.365 58.570 59.018 -0.138 0.000 1.359 102 C CB 1.301 28.972 27.740 -0.115 0.000 1.912 102 C HN 0.495 nan 8.230 nan 0.000 0.466 103 S N 3.144 118.779 115.700 -0.108 0.000 2.345 103 S HA -0.021 4.449 4.470 0.000 0.000 0.219 103 S C 0.896 175.447 174.600 -0.082 0.000 1.031 103 S CA 0.966 59.106 58.200 -0.099 0.000 0.984 103 S CB -0.227 62.922 63.200 -0.084 0.000 0.874 103 S HN 0.725 nan 8.310 nan 0.000 0.451 104 K N 3.553 123.910 120.400 -0.072 0.000 2.408 104 K HA 0.236 4.557 4.320 0.000 0.000 0.231 104 K C -0.701 175.875 176.600 -0.041 0.000 1.261 104 K CA 0.188 56.442 56.287 -0.056 0.000 1.193 104 K CB -1.193 31.273 32.500 -0.058 0.000 1.431 104 K HN 0.386 nan 8.250 nan 0.000 0.243 105 T N 2.691 117.225 114.554 -0.034 0.000 2.727 105 T HA 0.407 4.757 4.350 0.000 0.000 0.298 105 T C 0.568 175.295 174.700 0.044 0.000 0.942 105 T CA -0.355 61.748 62.100 0.006 0.000 0.997 105 T CB 0.582 69.448 68.868 -0.002 0.000 0.917 105 T HN 0.174 nan 8.240 nan 0.000 0.487 106 I N 3.556 124.167 120.570 0.068 0.000 2.377 106 I HA 0.420 4.591 4.170 0.000 0.000 0.293 106 I C -0.335 175.892 176.117 0.183 0.000 0.987 106 I CA -0.927 60.416 61.300 0.071 0.000 1.185 106 I CB 1.252 39.245 38.000 -0.013 0.000 1.341 106 I HN 0.501 nan 8.210 nan 0.000 0.455 107 F N 7.525 127.528 119.950 0.088 0.000 2.394 107 F HA 0.553 5.081 4.527 0.001 0.000 0.340 107 F C -0.775 175.177 175.800 0.254 0.000 1.105 107 F CA -0.512 57.572 58.000 0.141 0.000 1.124 107 F CB 0.906 39.973 39.000 0.112 0.000 1.145 107 F HN 0.280 nan 8.300 nan 0.000 0.505 108 L N 6.370 127.159 121.223 -0.724 0.000 2.401 108 L HA 0.569 4.910 4.340 0.000 0.000 0.263 108 L C -0.364 175.964 176.870 -0.903 0.000 1.004 108 L CA -0.391 54.150 54.840 -0.499 0.000 0.881 108 L CB 0.710 42.598 42.059 -0.285 0.000 1.219 108 L HN 0.795 nan 8.230 nan 0.000 0.441 109 G N 5.387 113.815 108.800 -0.621 0.000 2.332 109 G HA2 0.579 4.540 3.960 0.000 0.000 0.310 109 G HA3 0.579 4.540 3.960 0.000 0.000 0.310 109 G C -0.714 174.141 174.900 -0.075 0.000 1.123 109 G CA -0.426 44.556 45.100 -0.198 0.000 0.873 109 G HN 0.543 nan 8.290 nan 0.000 0.460 110 I N 2.393 122.928 120.570 -0.059 0.000 2.382 110 I HA 0.201 4.371 4.170 0.000 0.000 0.285 110 I C 0.568 176.687 176.117 0.003 0.000 1.007 110 I CA -0.635 60.636 61.300 -0.048 0.000 1.142 110 I CB 1.868 39.818 38.000 -0.083 0.000 1.289 110 I HN 0.518 nan 8.210 nan 0.000 0.453 111 S N 6.420 122.129 115.700 0.016 0.000 2.548 111 S HA 0.643 5.113 4.470 0.000 0.000 0.277 111 S C -0.171 174.441 174.600 0.020 0.000 1.315 111 S CA -0.640 57.579 58.200 0.031 0.000 1.050 111 S CB 1.347 64.568 63.200 0.035 0.000 0.918 111 S HN 0.476 nan 8.310 nan 0.000 0.497 112 V N 1.105 121.034 119.914 0.024 0.000 2.914 112 V HA 0.584 4.704 4.120 0.000 0.000 0.314 112 V C -0.283 175.822 176.094 0.019 0.000 1.084 112 V CA -1.456 60.855 62.300 0.019 0.000 0.963 112 V CB 1.212 33.046 31.823 0.019 0.000 1.025 112 V HN 0.924 nan 8.190 nan 0.000 0.432 113 L N 2.724 123.957 121.223 0.017 0.000 2.410 113 L HA 0.160 4.501 4.340 0.000 0.000 0.273 113 L C 1.516 178.392 176.870 0.011 0.000 1.144 113 L CA -0.250 54.599 54.840 0.016 0.000 0.863 113 L CB 1.038 43.108 42.059 0.018 0.000 1.140 113 L HN 0.825 nan 8.230 nan 0.000 0.463 114 L N 3.599 124.825 121.223 0.006 0.000 2.129 114 L HA -0.242 4.098 4.340 0.000 0.000 0.212 114 L C 2.503 179.356 176.870 -0.029 0.000 1.087 114 L CA 1.932 56.767 54.840 -0.008 0.000 0.757 114 L CB -0.501 41.554 42.059 -0.007 0.000 0.896 114 L HN 0.814 nan 8.230 nan 0.000 0.434 115 E N -1.175 119.017 120.200 -0.012 0.000 2.204 115 E HA -0.265 4.085 4.350 0.000 0.000 0.195 115 E C 1.399 177.999 176.600 -0.000 0.000 0.990 115 E CA 1.808 58.201 56.400 -0.011 0.000 0.821 115 E CB -0.757 28.966 29.700 0.038 0.000 0.750 115 E HN 0.733 nan 8.360 nan 0.000 0.477 116 N N 0.552 119.262 118.700 0.017 0.000 2.461 116 N HA -0.027 4.713 4.740 0.000 0.000 0.188 116 N C 1.279 176.800 175.510 0.017 0.000 1.134 116 N CA 0.609 53.683 53.050 0.040 0.000 0.878 116 N CB 0.966 39.474 38.487 0.034 0.000 0.972 116 N HN 0.211 nan 8.380 nan 0.000 0.456 117 V N -2.609 117.291 119.914 -0.023 0.000 3.380 117 V HA 0.297 4.417 4.120 0.000 0.000 0.307 117 V C 0.919 176.973 176.094 -0.067 0.000 1.434 117 V CA 0.111 62.399 62.300 -0.021 0.000 1.075 117 V CB -0.291 31.531 31.823 -0.002 0.000 0.954 117 V HN 0.131 nan 8.190 nan 0.000 0.444 118 L N 0.254 121.355 121.223 -0.203 0.000 2.567 118 L HA 0.439 4.780 4.340 0.000 0.000 0.225 118 L C 0.618 177.284 176.870 -0.340 0.000 1.119 118 L CA 0.304 54.959 54.840 -0.308 0.000 0.871 118 L CB -0.166 41.621 42.059 -0.454 0.000 1.036 118 L HN 0.488 nan 8.230 nan 0.000 0.459 119 H N -2.094 117.004 119.070 0.047 0.000 2.670 119 H HA 0.224 4.780 4.556 0.001 0.000 0.361 119 H C -0.862 174.528 175.328 0.103 0.000 1.169 119 H CA -0.954 55.135 56.048 0.068 0.000 1.198 119 H CB 1.635 31.418 29.762 0.035 0.000 1.700 119 H HN -0.169 nan 8.280 nan 0.000 0.542 120 F N 2.424 122.463 119.950 0.147 0.000 2.519 120 F HA 0.293 4.820 4.527 0.000 0.000 0.375 120 F C -0.082 175.767 175.800 0.081 0.000 1.084 120 F CA 0.217 58.266 58.000 0.082 0.000 1.147 120 F CB -0.093 38.938 39.000 0.051 0.000 1.088 120 F HN 0.327 nan 8.300 nan 0.000 0.555 121 S N 5.008 120.415 115.700 -0.488 0.000 2.543 121 S HA 0.399 4.869 4.470 0.000 0.000 0.273 121 S C -1.457 172.917 174.600 -0.377 0.000 1.152 121 S CA -0.795 57.140 58.200 -0.441 0.000 0.910 121 S CB 0.984 64.104 63.200 -0.132 0.000 1.105 121 S HN 0.700 nan 8.310 nan 0.000 0.465 122 E N 1.884 121.870 120.200 -0.356 0.000 2.133 122 E HA 0.624 4.974 4.350 0.000 0.000 0.274 122 E C 0.023 176.558 176.600 -0.108 0.000 0.930 122 E CA -0.288 55.992 56.400 -0.201 0.000 0.770 122 E CB 1.574 31.163 29.700 -0.185 0.000 1.104 122 E HN 1.160 nan 8.360 nan 0.000 0.403 123 G N 2.053 110.817 108.800 -0.059 0.000 2.515 123 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 123 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 123 G C -1.009 173.881 174.900 -0.016 0.000 1.274 123 G CA -1.110 43.973 45.100 -0.030 0.000 0.874 123 G HN 0.357 nan 8.290 nan 0.000 0.631 124 L N 0.769 121.992 121.223 -0.001 0.000 2.379 124 L HA 0.654 4.994 4.340 0.000 0.000 0.269 124 L C 1.460 178.337 176.870 0.011 0.000 1.084 124 L CA -0.467 54.378 54.840 0.008 0.000 0.802 124 L CB 1.650 43.719 42.059 0.016 0.000 1.175 124 L HN 0.958 nan 8.230 nan 0.000 0.448 125 S N 0.119 115.828 115.700 0.015 0.000 2.617 125 S HA 0.082 4.552 4.470 0.000 0.000 0.269 125 S C 0.572 175.186 174.600 0.023 0.000 1.292 125 S CA -0.556 57.653 58.200 0.016 0.000 1.010 125 S CB 1.714 64.924 63.200 0.017 0.000 0.944 125 S HN 0.636 nan 8.310 nan 0.000 0.536 126 Q N 2.142 121.954 119.800 0.020 0.000 2.077 126 Q HA -0.040 4.301 4.340 0.000 0.000 0.206 126 Q C 2.077 178.095 176.000 0.030 0.000 0.989 126 Q CA 2.520 58.337 55.803 0.024 0.000 0.853 126 Q CB -1.356 27.390 28.738 0.013 0.000 0.907 126 Q HN 0.990 nan 8.270 nan 0.000 0.418 127 G N -0.097 108.717 108.800 0.022 0.000 2.514 127 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 127 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 127 G C 1.502 176.418 174.900 0.026 0.000 1.198 127 G CA 1.559 46.672 45.100 0.022 0.000 0.780 127 G HN 0.584 nan 8.290 nan 0.000 0.565 128 A N 0.411 123.244 122.820 0.022 0.000 1.908 128 A HA -0.053 4.267 4.320 0.000 0.000 0.218 128 A C 2.668 180.267 177.584 0.025 0.000 1.181 128 A CA 2.517 54.563 52.037 0.016 0.000 0.627 128 A CB -0.931 18.076 19.000 0.011 0.000 0.818 128 A HN 0.554 nan 8.150 nan 0.000 0.445 129 S N 0.020 115.749 115.700 0.049 0.000 2.353 129 S HA -0.248 4.222 4.470 0.000 0.000 0.222 129 S C 1.719 176.431 174.600 0.188 0.000 1.035 129 S CA 1.958 60.219 58.200 0.102 0.000 1.025 129 S CB -0.622 62.651 63.200 0.122 0.000 0.902 129 S HN 0.566 nan 8.310 nan 0.000 0.440 130 D N 1.011 121.497 120.400 0.144 0.000 2.116 130 D HA -0.069 4.572 4.640 0.000 0.000 0.193 130 D C 2.306 178.679 176.300 0.122 0.000 0.998 130 D CA 1.506 55.592 54.000 0.144 0.000 0.836 130 D CB -0.894 39.941 40.800 0.058 0.000 0.951 130 D HN 0.424 nan 8.370 nan 0.000 0.449 131 S N 0.309 116.040 115.700 0.052 0.000 2.387 131 S HA -0.209 4.262 4.470 0.000 0.000 0.230 131 S C 2.058 176.636 174.600 -0.037 0.000 1.035 131 S CA 1.289 59.490 58.200 0.002 0.000 1.014 131 S CB -0.273 62.919 63.200 -0.013 0.000 0.836 131 S HN 0.418 nan 8.310 nan 0.000 0.466 132 A N 0.616 123.403 122.820 -0.056 0.000 1.898 132 A HA 0.009 4.329 4.320 0.000 0.000 0.216 132 A C 1.836 179.272 177.584 -0.245 0.000 1.181 132 A CA 1.200 53.129 52.037 -0.181 0.000 0.620 132 A CB -0.822 18.031 19.000 -0.244 0.000 0.819 132 A HN 0.463 nan 8.150 nan 0.000 0.442 133 F N -0.154 119.751 119.950 -0.074 0.000 2.134 133 F HA -0.138 4.389 4.527 0.000 0.000 0.299 133 F C 2.436 178.180 175.800 -0.093 0.000 1.097 133 F CA 1.470 59.424 58.000 -0.077 0.000 1.264 133 F CB -0.560 38.407 39.000 -0.055 0.000 1.001 133 F HN 0.024 nan 8.300 nan 0.000 0.479 134 V N -0.141 119.819 119.914 0.077 0.000 2.407 134 V HA -0.320 3.801 4.120 0.000 0.000 0.248 134 V C 2.530 178.562 176.094 -0.103 0.000 1.055 134 V CA 1.778 64.072 62.300 -0.010 0.000 1.049 134 V CB -1.288 30.525 31.823 -0.016 0.000 0.662 134 V HN 0.369 nan 8.190 nan 0.000 0.455 135 A N -0.346 122.382 122.820 -0.153 0.000 1.930 135 A HA -0.161 4.159 4.320 0.000 0.000 0.217 135 A C 2.133 179.541 177.584 -0.293 0.000 1.175 135 A CA 1.787 53.667 52.037 -0.261 0.000 0.627 135 A CB -0.517 18.326 19.000 -0.262 0.000 0.815 135 A HN 0.442 nan 8.150 nan 0.000 0.443 136 L N 0.383 121.463 121.223 -0.238 0.000 2.042 136 L HA -0.074 4.266 4.340 0.000 0.000 0.210 136 L C 2.398 179.158 176.870 -0.185 0.000 1.076 136 L CA 2.298 56.999 54.840 -0.232 0.000 0.749 136 L CB -1.230 40.721 42.059 -0.180 0.000 0.893 136 L HN 0.322 nan 8.230 nan 0.000 0.432 137 G N -0.423 108.305 108.800 -0.120 0.000 2.529 137 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 137 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 137 G C 1.581 176.407 174.900 -0.123 0.000 1.177 137 G CA 0.897 45.944 45.100 -0.088 0.000 0.773 137 G HN 0.364 nan 8.290 nan 0.000 0.573 138 R N 0.071 120.446 120.500 -0.209 0.000 2.148 138 R HA 0.097 4.438 4.340 0.000 0.000 0.227 138 R C 2.398 178.566 176.300 -0.220 0.000 1.103 138 R CA 0.330 56.275 56.100 -0.258 0.000 0.983 138 R CB -0.695 29.264 30.300 -0.568 0.000 0.874 138 R HN 0.347 nan 8.270 nan 0.000 0.451 139 I N 1.461 121.849 120.570 -0.303 0.000 2.315 139 I HA -0.183 3.987 4.170 0.000 0.000 0.248 139 I C 1.949 177.960 176.117 -0.177 0.000 1.117 139 I CA 1.215 62.331 61.300 -0.306 0.000 1.404 139 I CB -0.575 37.085 38.000 -0.567 0.000 1.071 139 I HN 0.133 nan 8.210 nan 0.000 0.419 140 K N 0.648 120.960 120.400 -0.147 0.000 2.097 140 K HA -0.176 4.145 4.320 0.000 0.000 0.206 140 K C 1.933 178.551 176.600 0.031 0.000 1.049 140 K CA 1.265 57.523 56.287 -0.048 0.000 0.933 140 K CB -0.056 32.415 32.500 -0.048 0.000 0.717 140 K HN 0.390 nan 8.250 nan 0.000 0.442 141 E N 0.764 120.984 120.200 0.034 0.000 2.072 141 E HA -0.186 4.164 4.350 0.000 0.000 0.191 141 E C 1.949 178.628 176.600 0.131 0.000 0.985 141 E CA 0.793 57.240 56.400 0.079 0.000 0.801 141 E CB -0.066 29.684 29.700 0.083 0.000 0.750 141 E HN 0.105 nan 8.360 nan 0.000 0.452 142 L N 1.598 122.938 121.223 0.195 0.000 2.083 142 L HA -0.172 4.168 4.340 0.000 0.000 0.209 142 L C 1.826 178.836 176.870 0.234 0.000 1.083 142 L CA 1.904 56.889 54.840 0.242 0.000 0.752 142 L CB -0.359 41.924 42.059 0.373 0.000 0.899 142 L HN -0.019 nan 8.230 nan 0.000 0.433 143 D N -0.256 120.309 120.400 0.276 0.000 2.104 143 D HA -0.069 4.571 4.640 0.000 0.000 0.194 143 D C 1.310 177.712 176.300 0.169 0.000 0.994 143 D CA 1.095 55.284 54.000 0.315 0.000 0.830 143 D CB -0.541 40.472 40.800 0.355 0.000 0.959 143 D HN 0.444 nan 8.370 nan 0.000 0.452 147 K N 0.000 120.410 120.400 0.017 0.000 2.780 147 K HA 0.000 4.320 4.320 0.000 0.000 0.191 147 K CA 0.000 56.292 56.287 0.009 0.000 0.838 147 K CB 0.000 32.510 32.500 0.017 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543