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 1nmk_1_B 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 V N 2.360 122.294 119.914 0.033 0.000 2.814 2 V HA 0.026 4.146 4.120 0.000 0.000 0.307 2 V C 0.371 176.493 176.094 0.047 0.000 1.089 2 V CA 0.631 62.956 62.300 0.041 0.000 1.212 2 V CB 0.080 31.922 31.823 0.033 0.000 0.912 2 V HN 0.868 nan 8.190 nan 0.000 0.497 3 N N 7.579 126.316 118.700 0.061 0.000 2.492 3 N HA 0.243 4.983 4.740 0.000 0.000 0.262 3 N C -2.436 173.096 175.510 0.037 0.000 1.202 3 N CA -0.878 52.208 53.050 0.060 0.000 0.926 3 N CB 0.569 39.109 38.487 0.089 0.000 1.078 3 N HN 0.592 nan 8.380 nan 0.000 0.454 4 P HA 0.096 nan 4.420 nan 0.000 0.274 4 P C -0.814 176.506 177.300 0.032 0.000 1.246 4 P CA -0.157 62.965 63.100 0.036 0.000 0.795 4 P CB 0.796 32.523 31.700 0.044 0.000 1.006 5 T N 0.469 115.056 114.554 0.055 0.000 2.812 5 T HA 0.461 4.812 4.350 0.000 0.000 0.282 5 T C -0.061 174.720 174.700 0.134 0.000 0.990 5 T CA -0.448 61.696 62.100 0.073 0.000 0.960 5 T CB 1.011 69.913 68.868 0.057 0.000 0.948 5 T HN 0.304 nan 8.240 nan 0.000 0.438 6 V N 1.248 121.275 119.914 0.188 0.000 3.019 6 V HA 0.971 5.091 4.120 0.000 0.000 0.317 6 V C -0.804 175.489 176.094 0.332 0.000 1.094 6 V CA -1.420 61.021 62.300 0.234 0.000 1.000 6 V CB 1.511 33.475 31.823 0.234 0.000 1.060 6 V HN 0.853 nan 8.190 nan 0.000 0.443 7 F N -0.274 119.818 119.950 0.237 0.000 2.599 7 F HA 0.853 5.380 4.527 0.000 0.000 0.311 7 F C -1.582 174.521 175.800 0.505 0.000 1.076 7 F CA -1.513 56.624 58.000 0.230 0.000 0.937 7 F CB 1.861 40.934 39.000 0.121 0.000 1.282 7 F HN 0.478 nan 8.300 nan 0.000 0.460 8 F N 1.936 122.090 119.950 0.341 0.000 2.493 8 F HA 0.298 4.825 4.527 0.001 0.000 0.329 8 F C -0.662 175.347 175.800 0.348 0.000 1.126 8 F CA -1.068 57.087 58.000 0.259 0.000 0.937 8 F CB 1.801 41.020 39.000 0.364 0.000 1.146 8 F HN 0.462 nan 8.300 nan 0.000 0.442 9 D N 4.803 125.489 120.400 0.476 0.000 2.313 9 D HA 0.287 4.928 4.640 0.000 0.000 0.239 9 D C -0.052 176.383 176.300 0.226 0.000 1.142 9 D CA -0.031 54.165 54.000 0.326 0.000 0.847 9 D CB 1.548 42.520 40.800 0.286 0.000 1.082 9 D HN 0.128 nan 8.370 nan 0.000 0.480 10 I N 1.664 122.356 120.570 0.202 0.000 2.385 10 I HA 0.512 4.683 4.170 0.000 0.000 0.294 10 I C 0.513 176.690 176.117 0.101 0.000 0.988 10 I CA -0.824 60.574 61.300 0.162 0.000 1.265 10 I CB 0.988 39.076 38.000 0.146 0.000 1.388 10 I HN 0.243 nan 8.210 nan 0.000 0.480 11 A N 6.122 128.989 122.820 0.078 0.000 2.401 11 A HA 0.769 5.089 4.320 0.000 0.000 0.310 11 A C -0.972 176.609 177.584 -0.005 0.000 1.075 11 A CA -0.519 51.540 52.037 0.037 0.000 0.746 11 A CB 1.754 20.774 19.000 0.033 0.000 1.277 11 A HN 0.389 nan 8.150 nan 0.000 0.425 12 V N 2.434 122.315 119.914 -0.055 0.000 2.334 12 V HA 0.357 4.478 4.120 0.000 0.000 0.281 12 V C -0.354 175.657 176.094 -0.139 0.000 1.016 12 V CA -0.211 61.988 62.300 -0.169 0.000 0.832 12 V CB 0.749 32.398 31.823 -0.291 0.000 0.999 12 V HN 0.998 nan 8.190 nan 0.000 0.439 13 D N 4.448 124.775 120.400 -0.121 0.000 2.811 13 D HA -0.204 4.436 4.640 0.000 0.000 0.231 13 D C 1.333 177.607 176.300 -0.043 0.000 1.157 13 D CA 2.062 56.015 54.000 -0.079 0.000 0.716 13 D CB -1.071 39.672 40.800 -0.094 0.000 1.077 13 D HN 1.322 nan 8.370 nan 0.000 0.428 14 G N -0.865 107.918 108.800 -0.028 0.000 2.254 14 G HA2 -0.288 3.672 3.960 0.000 0.000 0.225 14 G HA3 -0.288 3.672 3.960 0.000 0.000 0.225 14 G C 0.071 174.968 174.900 -0.005 0.000 1.003 14 G CA 0.170 45.263 45.100 -0.011 0.000 0.622 14 G HN 0.453 nan 8.290 nan 0.000 0.507 15 E N 1.922 122.114 120.200 -0.013 0.000 2.197 15 E HA 0.447 4.797 4.350 0.000 0.000 0.281 15 E C -2.512 174.092 176.600 0.008 0.000 0.995 15 E CA -2.024 54.376 56.400 -0.001 0.000 0.808 15 E CB 1.451 31.149 29.700 -0.003 0.000 1.093 15 E HN 0.115 nan 8.360 nan 0.000 0.394 16 P HA -0.098 nan 4.420 nan 0.000 0.265 16 P C -0.304 177.018 177.300 0.037 0.000 1.193 16 P CA 0.219 63.339 63.100 0.034 0.000 0.765 16 P CB 0.586 32.305 31.700 0.032 0.000 0.823 17 L N 2.536 123.788 121.223 0.049 0.000 2.586 17 L HA 0.587 4.927 4.340 0.000 0.000 0.204 17 L C 0.765 177.667 176.870 0.053 0.000 1.053 17 L CA 1.511 56.385 54.840 0.057 0.000 0.856 17 L CB -0.135 41.966 42.059 0.070 0.000 1.192 17 L HN 0.633 nan 8.230 nan 0.000 0.484 18 G N -0.409 108.427 108.800 0.061 0.000 2.341 18 G HA2 0.205 4.166 3.960 0.000 0.000 0.293 18 G HA3 0.205 4.166 3.960 0.000 0.000 0.293 18 G C -1.662 173.284 174.900 0.076 0.000 1.298 18 G CA -0.693 44.438 45.100 0.051 0.000 0.868 18 G HN 0.194 nan 8.290 nan 0.000 0.540 19 R N -0.312 120.218 120.500 0.050 0.000 2.393 19 R HA 0.695 5.035 4.340 0.000 0.000 0.310 19 R C -0.849 175.460 176.300 0.015 0.000 0.968 19 R CA -0.516 55.628 56.100 0.074 0.000 0.867 19 R CB 1.620 31.933 30.300 0.020 0.000 1.124 19 R HN 0.445 nan 8.270 nan 0.000 0.450 20 V N 3.088 123.016 119.914 0.022 0.000 2.459 20 V HA 0.437 4.557 4.120 0.000 0.000 0.295 20 V C -0.347 175.539 176.094 -0.347 0.000 1.029 20 V CA -0.662 61.508 62.300 -0.215 0.000 0.874 20 V CB 1.828 33.465 31.823 -0.309 0.000 0.985 20 V HN 0.821 nan 8.190 nan 0.000 0.438 21 S N 3.617 119.043 115.700 -0.457 0.000 2.532 21 S HA 0.852 5.322 4.470 0.000 0.000 0.301 21 S C -1.028 173.204 174.600 -0.614 0.000 1.083 21 S CA -0.364 57.622 58.200 -0.356 0.000 1.025 21 S CB 1.325 64.452 63.200 -0.122 0.000 1.056 21 S HN 0.468 nan 8.310 nan 0.000 0.494 22 F N 1.002 120.875 119.950 -0.128 0.000 2.540 22 F HA 0.430 4.957 4.527 0.000 0.000 0.317 22 F C 0.289 175.958 175.800 -0.219 0.000 1.104 22 F CA -0.812 57.049 58.000 -0.233 0.000 0.913 22 F CB 1.370 40.155 39.000 -0.358 0.000 1.170 22 F HN 0.490 nan 8.300 nan 0.000 0.450 23 E N 3.815 123.948 120.200 -0.111 0.000 2.249 23 E HA 0.513 4.863 4.350 0.000 0.000 0.280 23 E C -1.434 174.888 176.600 -0.463 0.000 1.016 23 E CA -0.483 55.793 56.400 -0.207 0.000 0.830 23 E CB 0.953 30.542 29.700 -0.185 0.000 1.081 23 E HN 0.618 nan 8.360 nan 0.000 0.395 24 L N 4.909 125.932 121.223 -0.333 0.000 2.307 24 L HA 0.361 4.701 4.340 0.000 0.000 0.284 24 L C -0.334 176.384 176.870 -0.253 0.000 1.023 24 L CA -0.791 53.838 54.840 -0.352 0.000 0.810 24 L CB 1.040 43.058 42.059 -0.068 0.000 1.231 24 L HN 0.634 nan 8.230 nan 0.000 0.423 25 F N 1.770 121.735 119.950 0.025 0.000 2.640 25 F HA 0.214 4.741 4.527 0.001 0.000 0.354 25 F C 1.522 177.345 175.800 0.040 0.000 1.213 25 F CA -0.534 57.477 58.000 0.019 0.000 1.314 25 F CB 0.413 39.412 39.000 -0.002 0.000 1.679 25 F HN 0.701 nan 8.300 nan 0.000 0.622 26 A N 0.543 123.464 122.820 0.168 0.000 2.070 26 A HA -0.210 4.110 4.320 0.000 0.000 0.220 26 A C 2.096 179.740 177.584 0.101 0.000 1.159 26 A CA 1.645 53.750 52.037 0.113 0.000 0.656 26 A CB -0.408 18.638 19.000 0.076 0.000 0.800 26 A HN 0.625 nan 8.150 nan 0.000 0.453 27 D N -0.047 120.423 120.400 0.116 0.000 2.264 27 D HA -0.140 4.501 4.640 0.000 0.000 0.208 27 D C 1.432 177.768 176.300 0.060 0.000 0.966 27 D CA 1.316 55.361 54.000 0.075 0.000 0.864 27 D CB -0.205 40.634 40.800 0.066 0.000 0.933 27 D HN 0.530 nan 8.370 nan 0.000 0.499 28 K N -0.132 120.320 120.400 0.086 0.000 2.436 28 K HA 0.154 4.474 4.320 0.000 0.000 0.198 28 K C 0.449 177.086 176.600 0.062 0.000 1.174 28 K CA 0.382 56.701 56.287 0.053 0.000 0.951 28 K CB 2.090 34.602 32.500 0.021 0.000 1.040 28 K HN 0.121 nan 8.250 nan 0.000 0.536 29 V N -0.309 119.665 119.914 0.101 0.000 2.546 29 V HA 0.214 4.335 4.120 0.000 0.000 0.260 29 V C -2.353 173.792 176.094 0.084 0.000 0.933 29 V CA -1.490 60.862 62.300 0.087 0.000 0.994 29 V CB 0.920 32.815 31.823 0.119 0.000 1.160 29 V HN -0.151 nan 8.190 nan 0.000 0.523 30 P HA -0.201 nan 4.420 nan 0.000 0.216 30 P C 1.435 178.757 177.300 0.036 0.000 1.157 30 P CA 1.869 64.997 63.100 0.047 0.000 0.880 30 P CB 0.419 32.136 31.700 0.029 0.000 0.791 31 K N -0.913 119.499 120.400 0.020 0.000 2.097 31 K HA -0.051 4.269 4.320 0.000 0.000 0.206 31 K C 2.208 178.811 176.600 0.005 0.000 1.049 31 K CA 1.680 57.965 56.287 -0.003 0.000 0.933 31 K CB -0.611 31.824 32.500 -0.108 0.000 0.717 31 K HN 0.171 nan 8.250 nan 0.000 0.442 32 T N 0.786 115.373 114.554 0.056 0.000 2.896 32 T HA -0.029 4.322 4.350 0.000 0.000 0.263 32 T C 1.998 176.630 174.700 -0.113 0.000 1.050 32 T CA 1.052 63.174 62.100 0.036 0.000 1.140 32 T CB -0.116 68.775 68.868 0.039 0.000 0.877 32 T HN 0.273 nan 8.240 nan 0.000 0.457 33 A N 1.711 124.532 122.820 0.001 0.000 1.902 33 A HA -0.131 4.190 4.320 0.000 0.000 0.217 33 A C 2.201 179.820 177.584 0.058 0.000 1.181 33 A CA 1.998 54.075 52.037 0.066 0.000 0.623 33 A CB -0.575 18.485 19.000 0.101 0.000 0.818 33 A HN 0.472 nan 8.150 nan 0.000 0.443 34 E N 0.536 120.747 120.200 0.018 0.000 2.106 34 E HA -0.194 4.156 4.350 0.000 0.000 0.192 34 E C 1.774 178.319 176.600 -0.091 0.000 0.984 34 E CA 1.563 57.953 56.400 -0.017 0.000 0.806 34 E CB -0.430 29.266 29.700 -0.006 0.000 0.750 34 E HN 0.621 nan 8.360 nan 0.000 0.458 35 N N -0.733 117.886 118.700 -0.135 0.000 2.069 35 N HA -0.192 4.548 4.740 0.000 0.000 0.191 35 N C 1.573 177.027 175.510 -0.094 0.000 1.031 35 N CA 1.621 54.532 53.050 -0.232 0.000 0.852 35 N CB -0.489 37.858 38.487 -0.232 0.000 1.018 35 N HN 0.282 nan 8.380 nan 0.000 0.423 36 F N 1.058 120.933 119.950 -0.126 0.000 2.206 36 F HA 0.096 4.623 4.527 0.001 0.000 0.298 36 F C 2.558 178.349 175.800 -0.015 0.000 1.090 36 F CA 0.943 58.940 58.000 -0.006 0.000 1.323 36 F CB -0.245 38.768 39.000 0.021 0.000 1.028 36 F HN -0.005 nan 8.300 nan 0.000 0.492 37 R N 0.370 120.941 120.500 0.118 0.000 2.070 37 R HA -0.162 4.179 4.340 0.000 0.000 0.233 37 R C 2.298 178.518 176.300 -0.132 0.000 1.137 37 R CA 1.490 57.602 56.100 0.021 0.000 0.945 37 R CB -0.712 29.609 30.300 0.036 0.000 0.845 37 R HN 0.350 nan 8.270 nan 0.000 0.430 38 A N 0.873 123.581 122.820 -0.187 0.000 1.969 38 A HA -0.063 4.257 4.320 0.000 0.000 0.218 38 A C 2.198 179.544 177.584 -0.395 0.000 1.169 38 A CA 0.888 52.761 52.037 -0.273 0.000 0.635 38 A CB -0.351 18.473 19.000 -0.293 0.000 0.810 38 A HN 0.333 nan 8.150 nan 0.000 0.445 39 L N -0.486 120.456 121.223 -0.469 0.000 2.141 39 L HA -0.127 4.213 4.340 0.000 0.000 0.209 39 L C 2.717 179.218 176.870 -0.616 0.000 1.094 39 L CA 1.316 55.728 54.840 -0.713 0.000 0.763 39 L CB -0.346 41.060 42.059 -1.088 0.000 0.908 39 L HN 0.309 nan 8.230 nan 0.000 0.437 40 S N -0.730 114.729 115.700 -0.403 0.000 2.387 40 S HA -0.145 4.325 4.470 0.000 0.000 0.226 40 S C 2.074 176.536 174.600 -0.229 0.000 1.026 40 S CA 1.722 59.796 58.200 -0.210 0.000 0.972 40 S CB -0.316 62.806 63.200 -0.131 0.000 0.814 40 S HN 0.630 nan 8.310 nan 0.000 0.477 41 T N -1.253 113.165 114.554 -0.227 0.000 2.985 41 T HA 0.271 4.621 4.350 0.000 0.000 0.266 41 T C 1.657 176.222 174.700 -0.225 0.000 1.076 41 T CA 1.055 63.040 62.100 -0.190 0.000 1.135 41 T CB -0.485 68.294 68.868 -0.147 0.000 0.890 41 T HN 0.602 nan 8.240 nan 0.000 0.480 42 G N 2.310 110.921 108.800 -0.316 0.000 2.143 42 G HA2 -0.333 3.627 3.960 0.000 0.000 0.248 42 G HA3 -0.333 3.627 3.960 0.000 0.000 0.248 42 G C 0.631 175.327 174.900 -0.339 0.000 0.991 42 G CA 0.588 45.472 45.100 -0.361 0.000 0.689 42 G HN 0.805 nan 8.290 nan 0.000 0.522 43 E N -0.060 119.956 120.200 -0.307 0.000 2.338 43 E HA -0.072 4.278 4.350 0.000 0.000 0.197 43 E C 1.748 178.175 176.600 -0.289 0.000 1.007 43 E CA 0.966 57.219 56.400 -0.245 0.000 0.849 43 E CB -0.118 29.468 29.700 -0.190 0.000 0.774 43 E HN 0.405 nan 8.360 nan 0.000 0.506 44 K N -0.037 120.086 120.400 -0.462 0.000 2.379 44 K HA 0.115 4.435 4.320 0.000 0.000 0.194 44 K C 1.274 177.637 176.600 -0.396 0.000 1.031 44 K CA 0.783 56.790 56.287 -0.467 0.000 1.037 44 K CB 1.100 33.194 32.500 -0.677 0.000 0.824 44 K HN 0.378 nan 8.250 nan 0.000 0.516 45 G N 1.463 110.022 108.800 -0.402 0.000 2.205 45 G HA2 -0.171 3.789 3.960 0.000 0.000 0.180 45 G HA3 -0.171 3.789 3.960 0.000 0.000 0.180 45 G C -0.088 174.773 174.900 -0.064 0.000 1.004 45 G CA -0.064 44.942 45.100 -0.158 0.000 0.670 45 G HN 0.283 nan 8.290 nan 0.000 0.496 46 F N -1.668 118.164 119.950 -0.197 0.000 2.713 46 F HA 0.880 5.407 4.527 0.000 0.000 0.311 46 F C 0.338 175.805 175.800 -0.555 0.000 1.141 46 F CA -0.658 57.167 58.000 -0.291 0.000 0.939 46 F CB 1.062 39.969 39.000 -0.155 0.000 1.325 46 F HN 1.174 nan 8.300 nan 0.000 0.453 47 G N 0.049 108.413 108.800 -0.727 0.000 2.344 47 G HA2 0.171 4.131 3.960 0.000 0.000 0.282 47 G HA3 0.171 4.131 3.960 0.000 0.000 0.282 47 G C -1.274 173.047 174.900 -0.965 0.000 1.281 47 G CA -0.474 43.981 45.100 -1.074 0.000 0.877 47 G HN 0.640 nan 8.290 nan 0.000 0.494 48 Y N 0.724 120.712 120.300 -0.519 0.000 2.373 48 Y HA 0.182 4.733 4.550 0.001 0.000 0.293 48 Y C 2.016 177.758 175.900 -0.263 0.000 1.129 48 Y CA 0.873 58.782 58.100 -0.317 0.000 1.226 48 Y CB -0.057 38.193 38.460 -0.351 0.000 1.000 48 Y HN 0.396 nan 8.280 nan 0.000 0.549 49 K N 0.553 120.874 120.400 -0.132 0.000 2.473 49 K HA 0.078 4.399 4.320 0.000 0.000 0.277 49 K C 1.144 177.722 176.600 -0.036 0.000 1.052 49 K CA 1.134 57.358 56.287 -0.106 0.000 1.114 49 K CB -0.391 32.042 32.500 -0.113 0.000 0.869 49 K HN 0.570 nan 8.250 nan 0.000 0.481 50 G N 2.382 111.173 108.800 -0.015 0.000 2.175 50 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 50 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 50 G C 0.016 174.963 174.900 0.078 0.000 0.982 50 G CA 0.358 45.475 45.100 0.027 0.000 0.641 50 G HN 0.857 nan 8.290 nan 0.000 0.527 51 S N -0.501 115.259 115.700 0.100 0.000 2.669 51 S HA 0.718 5.188 4.470 0.000 0.000 0.270 51 S C 0.724 175.389 174.600 0.109 0.000 1.225 51 S CA -0.024 58.277 58.200 0.169 0.000 0.991 51 S CB 1.863 65.204 63.200 0.235 0.000 0.987 51 S HN 1.741 nan 8.310 nan 0.000 0.552 52 C N -0.393 118.987 119.300 0.134 0.000 2.595 52 C HA 0.802 5.262 4.460 0.000 0.000 0.338 52 C C -0.512 174.539 174.990 0.102 0.000 1.219 52 C CA -1.399 57.712 59.018 0.155 0.000 1.811 52 C CB -0.455 27.386 27.740 0.169 0.000 2.313 52 C HN 0.747 nan 8.230 nan 0.000 0.499 53 F N 2.547 122.560 119.950 0.105 0.000 2.438 53 F HA 0.281 4.808 4.527 0.000 0.000 0.360 53 F C 2.056 177.889 175.800 0.056 0.000 1.118 53 F CA 0.081 58.112 58.000 0.052 0.000 1.164 53 F CB 0.431 39.462 39.000 0.050 0.000 1.131 53 F HN 0.810 nan 8.300 nan 0.000 0.527 54 H N 2.497 121.627 119.070 0.101 0.000 2.562 54 H HA 0.215 4.772 4.556 0.001 0.000 0.267 54 H C 0.326 175.704 175.328 0.083 0.000 0.959 54 H CA 0.036 56.131 56.048 0.079 0.000 1.204 54 H CB 0.415 30.194 29.762 0.028 0.000 1.430 54 H HN 0.497 nan 8.280 nan 0.000 0.545 55 R N 0.914 121.219 120.500 -0.324 0.000 2.510 55 R HA 0.497 4.837 4.340 0.000 0.000 0.294 55 R C -1.821 174.438 176.300 -0.067 0.000 1.056 55 R CA -0.446 55.562 56.100 -0.153 0.000 0.918 55 R CB 1.315 31.489 30.300 -0.209 0.000 1.187 55 R HN 0.108 nan 8.270 nan 0.000 0.437 56 I N 6.472 127.056 120.570 0.023 0.000 2.447 56 I HA 0.386 4.556 4.170 0.000 0.000 0.287 56 I C -0.540 175.616 176.117 0.064 0.000 1.023 56 I CA -0.743 60.583 61.300 0.044 0.000 1.083 56 I CB 2.148 40.188 38.000 0.068 0.000 1.245 56 I HN 0.521 nan 8.210 nan 0.000 0.434 57 I N 8.137 128.754 120.570 0.079 0.000 2.420 57 I HA 0.324 4.494 4.170 0.000 0.000 0.282 57 I C -2.393 173.810 176.117 0.142 0.000 1.019 57 I CA -2.023 59.358 61.300 0.136 0.000 1.130 57 I CB 1.574 39.719 38.000 0.242 0.000 1.262 57 I HN 0.187 nan 8.210 nan 0.000 0.454 58 P HA 0.069 nan 4.420 nan 0.000 0.264 58 P C 0.960 178.327 177.300 0.111 0.000 1.193 58 P CA 0.738 63.883 63.100 0.075 0.000 0.763 58 P CB 0.672 32.395 31.700 0.039 0.000 0.810 59 G N 1.480 110.347 108.800 0.111 0.000 2.195 59 G HA2 -0.326 3.634 3.960 0.000 0.000 0.246 59 G HA3 -0.326 3.634 3.960 0.000 0.000 0.246 59 G C 0.294 175.345 174.900 0.253 0.000 0.984 59 G CA 0.297 45.480 45.100 0.138 0.000 0.633 59 G HN 0.562 nan 8.290 nan 0.000 0.525 60 F N 0.047 120.022 119.950 0.041 0.000 2.017 60 F HA 0.604 5.131 4.527 0.000 0.000 0.245 60 F C 0.364 176.194 175.800 0.049 0.000 1.060 60 F CA 0.633 58.659 58.000 0.043 0.000 1.231 60 F CB 0.556 39.588 39.000 0.053 0.000 1.527 60 F HN 0.374 nan 8.300 nan 0.000 0.636 61 M N 0.354 119.793 119.600 -0.269 0.000 2.790 61 M HA 0.457 4.938 4.480 0.000 0.000 0.272 61 M C -2.197 174.036 176.300 -0.112 0.000 1.168 61 M CA -0.884 54.234 55.300 -0.304 0.000 0.829 61 M CB 1.844 34.040 32.600 -0.674 0.000 1.675 61 M HN -0.055 nan 8.290 nan 0.000 0.505 62 C N 1.562 120.873 119.300 0.018 0.000 2.298 62 C HA 0.792 5.252 4.460 0.000 0.000 0.323 62 C C -0.560 174.573 174.990 0.238 0.000 1.284 62 C CA -0.323 58.765 59.018 0.116 0.000 1.577 62 C CB 0.968 28.758 27.740 0.083 0.000 2.249 62 C HN 0.873 nan 8.230 nan 0.000 0.497 63 Q N 1.825 121.680 119.800 0.091 0.000 2.337 63 Q HA 0.707 5.047 4.340 0.000 0.000 0.266 63 Q C -0.101 175.630 176.000 -0.448 0.000 1.023 63 Q CA -0.086 55.607 55.803 -0.183 0.000 0.829 63 Q CB 1.929 30.482 28.738 -0.309 0.000 1.306 63 Q HN 0.991 nan 8.270 nan 0.000 0.449 64 G N -0.060 108.218 108.800 -0.870 0.000 2.731 64 G HA2 0.577 4.537 3.960 0.000 0.000 0.309 64 G HA3 0.577 4.537 3.960 0.000 0.000 0.309 64 G C 0.056 174.528 174.900 -0.714 0.000 1.273 64 G CA -0.114 44.489 45.100 -0.828 0.000 0.798 64 G HN 1.119 nan 8.290 nan 0.000 0.509 65 G N -0.765 107.862 108.800 -0.290 0.000 2.184 65 G HA2 -0.173 3.788 3.960 0.000 0.000 0.206 65 G HA3 -0.173 3.788 3.960 0.000 0.000 0.206 65 G C 0.088 175.149 174.900 0.268 0.000 0.995 65 G CA 0.672 45.908 45.100 0.227 0.000 0.651 65 G HN 0.990 nan 8.290 nan 0.000 0.511 66 D N 1.002 121.428 120.400 0.042 0.000 2.470 66 D HA 0.429 5.069 4.640 0.000 0.000 0.226 66 D C 1.290 177.492 176.300 -0.163 0.000 1.196 66 D CA -0.808 53.105 54.000 -0.146 0.000 0.979 66 D CB -0.737 39.888 40.800 -0.291 0.000 1.059 66 D HN 0.390 nan 8.370 nan 0.000 0.515 67 F N 0.969 120.852 119.950 -0.112 0.000 2.693 67 F HA 0.223 4.750 4.527 0.000 0.000 0.303 67 F C 1.493 177.058 175.800 -0.391 0.000 1.097 67 F CA 0.081 57.976 58.000 -0.175 0.000 1.330 67 F CB -0.260 38.756 39.000 0.027 0.000 1.067 67 F HN 0.152 nan 8.300 nan 0.000 0.565 68 T N -2.672 111.451 114.554 -0.718 0.000 3.018 68 T HA 0.269 4.619 4.350 0.000 0.000 0.246 68 T C 1.635 176.068 174.700 -0.446 0.000 1.026 68 T CA 0.000 61.798 62.100 -0.503 0.000 1.081 68 T CB -0.097 68.483 68.868 -0.481 0.000 0.970 68 T HN 0.348 nan 8.240 nan 0.000 0.475 69 R N -0.072 120.142 120.500 -0.478 0.000 2.446 69 R HA 0.250 4.591 4.340 0.000 0.000 0.254 69 R C -0.045 176.151 176.300 -0.173 0.000 0.918 69 R CA -0.068 55.877 56.100 -0.258 0.000 1.069 69 R CB 0.112 30.305 30.300 -0.179 0.000 1.194 69 R HN 0.411 nan 8.270 nan 0.000 0.534 70 H N 1.050 120.073 119.070 -0.077 0.000 2.776 70 H HA -0.131 4.426 4.556 0.000 0.000 0.300 70 H C -0.243 175.044 175.328 -0.069 0.000 1.161 70 H CA 1.325 57.343 56.048 -0.049 0.000 1.147 70 H CB -1.693 28.064 29.762 -0.008 0.000 1.366 70 H HN 0.534 nan 8.280 nan 0.000 0.397 71 N N -2.198 116.450 118.700 -0.087 0.000 1.986 71 N HA 0.239 4.979 4.740 0.000 0.000 0.227 71 N C 1.381 176.757 175.510 -0.223 0.000 1.387 71 N CA 0.706 53.703 53.050 -0.088 0.000 0.810 71 N CB 0.672 39.135 38.487 -0.040 0.000 1.140 71 N HN 0.348 nan 8.380 nan 0.000 0.504 72 G N -0.064 108.454 108.800 -0.470 0.000 2.195 72 G HA2 -0.324 3.637 3.960 0.000 0.000 0.224 72 G HA3 -0.324 3.637 3.960 0.000 0.000 0.224 72 G C 0.913 175.612 174.900 -0.335 0.000 0.990 72 G CA 0.745 45.394 45.100 -0.751 0.000 0.639 72 G HN 0.751 nan 8.290 nan 0.000 0.514 73 T N -1.539 112.884 114.554 -0.217 0.000 3.040 73 T HA 0.566 4.916 4.350 0.000 0.000 0.250 73 T C 1.426 176.041 174.700 -0.141 0.000 1.058 73 T CA 1.270 63.291 62.100 -0.132 0.000 0.988 73 T CB 0.947 69.760 68.868 -0.091 0.000 0.993 73 T HN 1.314 nan 8.240 nan 0.000 0.519 74 G N -0.105 108.575 108.800 -0.199 0.000 3.008 74 G HA2 0.686 4.646 3.960 0.000 0.000 0.181 74 G HA3 0.686 4.646 3.960 0.000 0.000 0.181 74 G C 0.125 174.878 174.900 -0.245 0.000 1.309 74 G CA -0.536 44.433 45.100 -0.218 0.000 1.009 74 G HN 1.102 nan 8.290 nan 0.000 0.584 75 G N -1.302 107.274 108.800 -0.374 0.000 2.459 75 G HA2 0.498 4.458 3.960 0.000 0.000 0.685 75 G HA3 0.498 4.458 3.960 0.000 0.000 0.685 75 G C -0.886 173.802 174.900 -0.353 0.000 1.303 75 G CA -0.052 44.765 45.100 -0.472 0.000 0.907 75 G HN 1.355 nan 8.290 nan 0.000 0.632 76 K N -1.225 118.985 120.400 -0.316 0.000 2.562 76 K HA 0.774 5.094 4.320 0.000 0.000 0.267 76 K C 0.103 176.772 176.600 0.116 0.000 0.938 76 K CA -0.296 55.935 56.287 -0.093 0.000 0.840 76 K CB 1.616 33.998 32.500 -0.195 0.000 1.390 76 K HN 1.542 nan 8.250 nan 0.000 0.428 77 S N 1.337 117.139 115.700 0.170 0.000 2.655 77 S HA 0.251 4.721 4.470 0.000 0.000 0.265 77 S C 1.454 176.098 174.600 0.074 0.000 1.240 77 S CA -0.635 57.675 58.200 0.183 0.000 0.986 77 S CB 0.182 63.588 63.200 0.343 0.000 0.985 77 S HN 0.828 nan 8.310 nan 0.000 0.562 78 I N -2.224 118.231 120.570 -0.191 0.000 3.176 78 I HA 0.055 4.225 4.170 0.000 0.000 0.275 78 I C 1.008 176.932 176.117 -0.321 0.000 1.298 78 I CA 0.688 61.849 61.300 -0.231 0.000 1.445 78 I CB -0.586 37.103 38.000 -0.518 0.000 1.075 78 I HN 0.639 nan 8.210 nan 0.000 0.482 79 Y N 2.122 122.426 120.300 0.008 0.000 2.511 79 Y HA 0.345 4.895 4.550 0.000 0.000 0.279 79 Y C 2.047 177.968 175.900 0.035 0.000 1.157 79 Y CA 0.366 58.461 58.100 -0.009 0.000 1.300 79 Y CB 0.217 38.640 38.460 -0.061 0.000 1.052 79 Y HN 0.388 nan 8.280 nan 0.000 0.529 80 G N 0.378 109.260 108.800 0.136 0.000 2.141 80 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 80 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 80 G C -0.147 174.802 174.900 0.082 0.000 0.982 80 G CA 0.260 45.407 45.100 0.078 0.000 0.662 80 G HN 0.415 nan 8.290 nan 0.000 0.527 81 E N -1.124 119.161 120.200 0.141 0.000 2.396 81 E HA 0.353 4.704 4.350 0.000 0.000 0.280 81 E C -0.640 176.084 176.600 0.207 0.000 1.065 81 E CA -1.228 55.249 56.400 0.129 0.000 0.831 81 E CB 0.910 30.674 29.700 0.107 0.000 1.272 81 E HN 0.010 nan 8.360 nan 0.000 0.443 82 K N 1.448 121.936 120.400 0.147 0.000 2.489 82 K HA 0.147 4.467 4.320 0.000 0.000 0.278 82 K C -0.250 176.479 176.600 0.215 0.000 1.000 82 K CA 0.453 56.831 56.287 0.151 0.000 1.012 82 K CB -0.271 32.261 32.500 0.053 0.000 0.903 82 K HN 0.409 nan 8.250 nan 0.000 0.485 83 F N -0.213 119.789 119.950 0.086 0.000 2.575 83 F HA 0.387 4.914 4.527 0.000 0.000 0.330 83 F C 0.619 176.430 175.800 0.019 0.000 1.056 83 F CA -1.332 56.693 58.000 0.043 0.000 0.964 83 F CB 0.651 39.678 39.000 0.046 0.000 1.258 83 F HN 0.433 nan 8.300 nan 0.000 0.484 84 E N 0.772 121.022 120.200 0.082 0.000 2.398 84 E HA 0.011 4.361 4.350 0.000 0.000 0.263 84 E C -1.047 175.500 176.600 -0.087 0.000 1.046 84 E CA -0.310 56.085 56.400 -0.009 0.000 0.908 84 E CB 0.340 30.060 29.700 0.034 0.000 0.963 84 E HN 0.597 nan 8.360 nan 0.000 0.431 85 D N 2.696 123.035 120.400 -0.102 0.000 2.382 85 D HA -0.019 4.621 4.640 0.000 0.000 0.259 85 D C 0.715 176.898 176.300 -0.195 0.000 1.224 85 D CA 0.210 54.100 54.000 -0.183 0.000 0.894 85 D CB 1.050 41.768 40.800 -0.137 0.000 1.127 85 D HN 0.602 nan 8.370 nan 0.000 0.487 86 E N 2.131 122.223 120.200 -0.181 0.000 2.028 86 E HA -0.157 4.193 4.350 0.000 0.000 0.190 86 E C 0.081 176.569 176.600 -0.187 0.000 0.984 86 E CA 0.839 57.173 56.400 -0.111 0.000 0.800 86 E CB 0.336 30.022 29.700 -0.023 0.000 0.758 86 E HN 0.660 nan 8.360 nan 0.000 0.448 87 N N -2.983 115.510 118.700 -0.346 0.000 3.348 87 N HA 0.086 4.827 4.740 0.000 0.000 0.233 87 N C -1.407 173.765 175.510 -0.564 0.000 1.440 87 N CA -0.644 52.201 53.050 -0.342 0.000 0.887 87 N CB -0.016 38.409 38.487 -0.103 0.000 1.410 87 N HN -0.107 nan 8.380 nan 0.000 0.502 88 F N 0.049 120.032 119.950 0.055 0.000 2.908 88 F HA 0.537 5.064 4.527 0.000 0.000 0.328 88 F C 1.068 176.894 175.800 0.043 0.000 1.211 88 F CA -0.665 57.373 58.000 0.063 0.000 1.291 88 F CB -0.186 38.857 39.000 0.072 0.000 0.962 88 F HN 0.437 nan 8.300 nan 0.000 0.505 89 I N -0.277 120.359 120.570 0.111 0.000 2.202 89 I HA -0.182 3.988 4.170 0.000 0.000 0.242 89 I C 1.042 177.182 176.117 0.039 0.000 1.091 89 I CA 1.016 62.355 61.300 0.066 0.000 1.368 89 I CB -0.071 37.939 38.000 0.017 0.000 1.058 89 I HN -0.012 nan 8.210 nan 0.000 0.410 90 L N 1.260 122.492 121.223 0.014 0.000 2.395 90 L HA 0.208 4.549 4.340 0.000 0.000 0.269 90 L C 0.034 176.886 176.870 -0.030 0.000 1.133 90 L CA 0.081 54.897 54.840 -0.040 0.000 0.812 90 L CB 0.608 42.626 42.059 -0.069 0.000 1.125 90 L HN 0.092 nan 8.230 nan 0.000 0.452 91 K N 0.119 120.482 120.400 -0.062 0.000 2.306 91 K HA 0.400 4.720 4.320 0.000 0.000 0.236 91 K C -0.981 175.536 176.600 -0.138 0.000 1.013 91 K CA -0.958 55.308 56.287 -0.034 0.000 0.857 91 K CB 1.339 33.868 32.500 0.049 0.000 1.214 91 K HN 0.424 nan 8.250 nan 0.000 0.449 92 H N 0.629 119.720 119.070 0.035 0.000 2.745 92 H HA 0.044 4.600 4.556 0.000 0.000 0.235 92 H C 0.659 175.991 175.328 0.007 0.000 1.815 92 H CA -0.108 55.948 56.048 0.013 0.000 1.321 92 H CB -0.238 29.532 29.762 0.013 0.000 1.716 92 H HN 0.613 nan 8.280 nan 0.000 0.546 93 T N -1.676 112.913 114.554 0.058 0.000 3.088 93 T HA 0.290 4.640 4.350 0.000 0.000 0.259 93 T C 1.120 175.845 174.700 0.041 0.000 1.122 93 T CA 0.348 62.474 62.100 0.043 0.000 1.095 93 T CB 0.381 69.257 68.868 0.013 0.000 0.930 93 T HN 0.580 nan 8.240 nan 0.000 0.508 94 G N 0.938 109.765 108.800 0.044 0.000 2.320 94 G HA2 0.476 4.437 3.960 0.000 0.000 0.296 94 G HA3 0.476 4.437 3.960 0.000 0.000 0.296 94 G C -3.388 171.532 174.900 0.033 0.000 1.306 94 G CA -1.200 43.923 45.100 0.038 0.000 0.836 94 G HN -0.035 nan 8.290 nan 0.000 0.517 95 P HA 0.364 nan 4.420 nan 0.000 0.265 95 P C 0.992 178.295 177.300 0.004 0.000 1.193 95 P CA 1.876 64.989 63.100 0.020 0.000 0.765 95 P CB 0.995 32.705 31.700 0.016 0.000 0.823 96 G N 2.453 111.252 108.800 -0.001 0.000 2.194 96 G HA2 -0.192 3.769 3.960 0.000 0.000 0.236 96 G HA3 -0.192 3.769 3.960 0.000 0.000 0.236 96 G C 0.186 175.060 174.900 -0.044 0.000 0.987 96 G CA -0.554 44.536 45.100 -0.017 0.000 0.635 96 G HN 0.456 nan 8.290 nan 0.000 0.520 97 I N 1.166 121.701 120.570 -0.058 0.000 2.648 97 I HA 0.303 4.473 4.170 0.000 0.000 0.284 97 I C 0.444 176.399 176.117 -0.271 0.000 1.153 97 I CA -0.341 60.877 61.300 -0.138 0.000 1.426 97 I CB 1.060 38.995 38.000 -0.108 0.000 1.381 97 I HN 0.141 nan 8.210 nan 0.000 0.571 98 L N 6.779 127.715 121.223 -0.477 0.000 2.287 98 L HA 0.452 4.793 4.340 0.000 0.000 0.287 98 L C -0.147 176.128 176.870 -0.992 0.000 1.022 98 L CA 0.360 54.716 54.840 -0.805 0.000 0.814 98 L CB 1.315 42.650 42.059 -1.207 0.000 1.217 98 L HN 0.631 nan 8.230 nan 0.000 0.420 99 S N 4.937 120.141 115.700 -0.826 0.000 2.564 99 S HA 0.703 5.174 4.470 0.000 0.000 0.274 99 S C -0.773 173.780 174.600 -0.078 0.000 1.124 99 S CA -0.821 57.080 58.200 -0.500 0.000 0.869 99 S CB 1.114 63.894 63.200 -0.700 0.000 1.105 99 S HN 0.524 nan 8.310 nan 0.000 0.472 100 M N 3.284 123.111 119.600 0.378 0.000 2.185 100 M HA 0.393 4.873 4.480 0.000 0.000 0.357 100 M C 0.539 177.192 176.300 0.589 0.000 1.260 100 M CA -0.313 55.258 55.300 0.451 0.000 1.124 100 M CB 0.330 33.104 32.600 0.290 0.000 1.600 100 M HN 0.787 nan 8.290 nan 0.000 0.467 101 A N 4.605 127.754 122.820 0.548 0.000 2.332 101 A HA 0.611 4.931 4.320 0.000 0.000 0.258 101 A C 0.165 177.976 177.584 0.379 0.000 1.087 101 A CA -0.327 51.995 52.037 0.476 0.000 0.802 101 A CB 0.240 19.422 19.000 0.303 0.000 1.042 101 A HN 0.969 nan 8.150 nan 0.000 0.489 102 N N -2.109 116.801 118.700 0.350 0.000 3.106 102 N HA 0.573 5.313 4.740 0.000 0.000 0.253 102 N C -0.766 174.832 175.510 0.147 0.000 1.506 102 N CA -0.071 53.099 53.050 0.200 0.000 0.876 102 N CB 1.186 39.769 38.487 0.160 0.000 1.452 102 N HN 0.718 nan 8.380 nan 0.000 0.542 103 A N -0.858 122.012 122.820 0.084 0.000 2.676 103 A HA 0.796 5.117 4.320 0.000 0.000 0.297 103 A C 0.746 178.355 177.584 0.042 0.000 1.132 103 A CA 0.272 52.346 52.037 0.060 0.000 0.972 103 A CB -1.286 17.737 19.000 0.039 0.000 1.197 103 A HN 1.692 nan 8.150 nan 0.000 0.524 104 G N -0.184 108.640 108.800 0.040 0.000 2.434 104 G HA2 0.117 4.078 3.960 0.000 0.000 0.671 104 G HA3 0.117 4.078 3.960 0.000 0.000 0.671 104 G C -3.444 171.472 174.900 0.026 0.000 1.280 104 G CA -0.732 44.382 45.100 0.023 0.000 0.975 104 G HN 0.118 nan 8.290 nan 0.000 0.510 105 P HA 0.230 nan 4.420 nan 0.000 0.268 105 P C 0.139 177.456 177.300 0.028 0.000 1.204 105 P CA 0.292 63.419 63.100 0.046 0.000 0.768 105 P CB 0.184 31.911 31.700 0.045 0.000 0.842 106 N N 0.342 119.055 118.700 0.021 0.000 2.725 106 N HA -0.141 4.599 4.740 0.000 0.000 0.251 106 N C -0.054 175.426 175.510 -0.049 0.000 1.031 106 N CA 1.539 54.573 53.050 -0.027 0.000 0.720 106 N CB -1.904 36.584 38.487 0.002 0.000 0.930 106 N HN 0.611 nan 8.380 nan 0.000 0.543 107 T N -3.999 110.518 114.554 -0.062 0.000 3.331 107 T HA 0.145 4.495 4.350 0.000 0.000 0.282 107 T C 0.223 174.868 174.700 -0.092 0.000 1.010 107 T CA -0.641 61.430 62.100 -0.048 0.000 0.928 107 T CB 0.318 69.185 68.868 -0.002 0.000 1.154 107 T HN 0.043 nan 8.240 nan 0.000 0.516 108 N N 1.538 120.072 118.700 -0.278 0.000 2.454 108 N HA 0.333 5.074 4.740 0.000 0.000 0.260 108 N C 0.784 176.189 175.510 -0.175 0.000 1.218 108 N CA 0.616 53.413 53.050 -0.421 0.000 0.904 108 N CB 1.537 39.294 38.487 -1.217 0.000 1.065 108 N HN 0.608 nan 8.380 nan 0.000 0.462 109 G N 0.428 109.267 108.800 0.066 0.000 2.844 109 G HA2 0.085 4.045 3.960 0.000 0.000 0.204 109 G HA3 0.085 4.045 3.960 0.000 0.000 0.204 109 G C 0.605 175.695 174.900 0.317 0.000 1.815 109 G CA 0.107 45.326 45.100 0.198 0.000 0.739 109 G HN 0.531 nan 8.290 nan 0.000 0.807 110 S N -0.932 114.938 115.700 0.283 0.000 2.589 110 S HA 0.275 4.745 4.470 0.000 0.000 0.235 110 S C 0.612 175.574 174.600 0.604 0.000 1.051 110 S CA -0.150 58.327 58.200 0.462 0.000 0.978 110 S CB 0.204 63.681 63.200 0.462 0.000 0.929 110 S HN 0.384 nan 8.310 nan 0.000 0.523 111 Q N 1.405 121.426 119.800 0.368 0.000 2.332 111 Q HA 0.497 4.838 4.340 0.000 0.000 0.263 111 Q C -0.820 175.408 176.000 0.381 0.000 0.979 111 Q CA 0.010 55.978 55.803 0.275 0.000 0.885 111 Q CB 0.555 29.387 28.738 0.156 0.000 1.218 111 Q HN 0.658 nan 8.270 nan 0.000 0.405 112 F N 0.165 120.297 119.950 0.304 0.000 2.664 112 F HA 0.795 5.322 4.527 0.000 0.000 0.317 112 F C -1.285 174.697 175.800 0.303 0.000 1.108 112 F CA -1.713 56.474 58.000 0.311 0.000 0.957 112 F CB 1.094 40.296 39.000 0.338 0.000 1.365 112 F HN 0.407 nan 8.300 nan 0.000 0.475 113 F N -0.370 119.697 119.950 0.195 0.000 2.626 113 F HA 0.845 5.372 4.527 0.000 0.000 0.311 113 F C -1.868 174.024 175.800 0.154 0.000 1.088 113 F CA -1.964 56.071 58.000 0.059 0.000 0.949 113 F CB 1.478 40.392 39.000 -0.142 0.000 1.322 113 F HN 0.469 nan 8.300 nan 0.000 0.461 114 I N 2.484 123.216 120.570 0.269 0.000 2.355 114 I HA 0.347 4.517 4.170 0.000 0.000 0.288 114 I C -0.617 175.565 176.117 0.108 0.000 0.999 114 I CA -0.697 60.681 61.300 0.129 0.000 1.163 114 I CB 1.366 39.509 38.000 0.240 0.000 1.316 114 I HN 0.690 nan 8.210 nan 0.000 0.454 115 C N 3.675 123.006 119.300 0.051 0.000 2.662 115 C HA 0.196 4.656 4.460 0.000 0.000 0.420 115 C C 1.697 176.709 174.990 0.036 0.000 1.314 115 C CA -0.200 58.849 59.018 0.051 0.000 1.963 115 C CB 0.053 27.839 27.740 0.078 0.000 2.686 115 C HN 0.870 nan 8.230 nan 0.000 0.609 116 T N -1.181 113.396 114.554 0.039 0.000 3.228 116 T HA 0.578 4.928 4.350 0.000 0.000 0.278 116 T C -0.098 174.641 174.700 0.065 0.000 1.014 116 T CA 0.311 62.438 62.100 0.046 0.000 0.904 116 T CB 0.011 68.903 68.868 0.041 0.000 1.110 116 T HN 1.155 nan 8.240 nan 0.000 0.541 117 A N 0.817 123.686 122.820 0.082 0.000 2.566 117 A HA 0.663 4.983 4.320 0.000 0.000 0.290 117 A C -1.380 176.255 177.584 0.086 0.000 1.071 117 A CA -1.203 50.886 52.037 0.087 0.000 0.658 117 A CB 0.918 19.987 19.000 0.116 0.000 1.285 117 A HN 0.271 nan 8.150 nan 0.000 0.427 118 K N 0.972 121.415 120.400 0.072 0.000 2.349 118 K HA 0.485 4.805 4.320 0.000 0.000 0.288 118 K C -0.440 176.193 176.600 0.056 0.000 1.058 118 K CA 0.758 57.084 56.287 0.066 0.000 0.953 118 K CB 0.352 32.885 32.500 0.055 0.000 0.997 118 K HN 0.875 nan 8.250 nan 0.000 0.477 119 T N 1.034 115.596 114.554 0.013 0.000 3.038 119 T HA 0.240 4.590 4.350 0.000 0.000 0.344 119 T C 0.282 174.857 174.700 -0.209 0.000 1.054 119 T CA -0.829 61.184 62.100 -0.144 0.000 1.092 119 T CB 1.069 69.773 68.868 -0.273 0.000 1.031 119 T HN 0.669 nan 8.240 nan 0.000 0.482 120 E N 1.741 121.912 120.200 -0.049 0.000 2.204 120 E HA -0.057 4.293 4.350 0.000 0.000 0.194 120 E C 1.528 178.159 176.600 0.052 0.000 0.989 120 E CA 1.085 57.506 56.400 0.034 0.000 0.824 120 E CB 0.005 29.758 29.700 0.088 0.000 0.756 120 E HN 0.935 nan 8.360 nan 0.000 0.477 121 W N 0.880 122.202 121.300 0.038 0.000 2.468 121 W HA -0.069 4.591 4.660 0.000 0.000 0.262 121 W C 1.056 177.586 176.519 0.018 0.000 1.241 121 W CA 0.340 57.694 57.345 0.015 0.000 1.232 121 W CB -0.497 28.955 29.460 -0.012 0.000 1.124 121 W HN 0.028 nan 8.180 nan 0.000 0.597 122 L N 1.093 122.104 121.223 -0.353 0.000 2.313 122 L HA -0.014 4.327 4.340 0.000 0.000 0.214 122 L C 0.461 177.280 176.870 -0.084 0.000 1.119 122 L CA 0.643 55.253 54.840 -0.383 0.000 0.809 122 L CB -0.852 40.618 42.059 -0.980 0.000 0.933 122 L HN -0.298 nan 8.230 nan 0.000 0.449 123 D N 0.709 121.152 120.400 0.073 0.000 2.455 123 D HA 0.185 4.826 4.640 0.000 0.000 0.241 123 D C 1.254 177.621 176.300 0.112 0.000 1.138 123 D CA 1.269 55.421 54.000 0.253 0.000 0.877 123 D CB 1.042 41.968 40.800 0.210 0.000 1.187 123 D HN 0.261 nan 8.370 nan 0.000 0.451 124 G N 2.309 111.152 108.800 0.071 0.000 2.179 124 G HA2 -0.379 3.581 3.960 0.000 0.000 0.260 124 G HA3 -0.379 3.581 3.960 0.000 0.000 0.260 124 G C 1.059 175.623 174.900 -0.561 0.000 0.977 124 G CA 0.542 45.424 45.100 -0.363 0.000 0.641 124 G HN 0.531 nan 8.290 nan 0.000 0.533 125 K N -0.549 119.758 120.400 -0.154 0.000 2.348 125 K HA 0.199 4.520 4.320 0.000 0.000 0.194 125 K C 0.361 176.781 176.600 -0.299 0.000 1.052 125 K CA 0.262 56.419 56.287 -0.217 0.000 1.004 125 K CB 0.440 32.885 32.500 -0.091 0.000 0.873 125 K HN 0.541 nan 8.250 nan 0.000 0.523 126 H N -0.308 119.027 119.070 0.442 0.000 2.894 126 H HA 0.211 4.768 4.556 0.000 0.000 0.367 126 H C -1.069 174.616 175.328 0.595 0.000 1.144 126 H CA -0.797 55.577 56.048 0.543 0.000 1.180 126 H CB 2.094 32.224 29.762 0.615 0.000 1.758 126 H HN -0.274 nan 8.280 nan 0.000 0.541 127 V N 3.396 123.602 119.914 0.486 0.000 2.408 127 V HA 0.069 4.190 4.120 0.000 0.000 0.267 127 V C 0.575 176.829 176.094 0.268 0.000 1.047 127 V CA -0.500 61.944 62.300 0.242 0.000 0.937 127 V CB 0.916 32.758 31.823 0.032 0.000 0.999 127 V HN 0.386 nan 8.190 nan 0.000 0.472 128 V N 6.747 126.742 119.914 0.134 0.000 2.583 128 V HA 0.307 4.427 4.120 0.000 0.000 0.287 128 V C 0.489 176.681 176.094 0.164 0.000 1.051 128 V CA 0.249 62.541 62.300 -0.014 0.000 1.010 128 V CB 0.922 32.614 31.823 -0.218 0.000 0.988 128 V HN 0.960 nan 8.190 nan 0.000 0.478 129 F N 1.283 121.199 119.950 -0.058 0.000 3.031 129 F HA 0.770 5.298 4.527 0.001 0.000 0.365 129 F C 0.340 175.994 175.800 -0.244 0.000 1.128 129 F CA 0.125 58.105 58.000 -0.033 0.000 1.068 129 F CB 0.121 39.071 39.000 -0.084 0.000 1.280 129 F HN 0.616 nan 8.300 nan 0.000 0.529 130 G N 1.199 109.524 108.800 -0.792 0.000 2.550 130 G HA2 0.544 4.504 3.960 0.000 0.000 0.293 130 G HA3 0.544 4.504 3.960 0.000 0.000 0.293 130 G C -2.175 172.323 174.900 -0.670 0.000 1.402 130 G CA -0.771 43.691 45.100 -1.063 0.000 0.784 130 G HN 0.416 nan 8.290 nan 0.000 0.482 131 K N -1.115 118.964 120.400 -0.536 0.000 2.532 131 K HA 0.692 5.012 4.320 0.000 0.000 0.265 131 K C -1.157 175.382 176.600 -0.102 0.000 0.948 131 K CA -0.888 55.281 56.287 -0.195 0.000 0.842 131 K CB 2.202 34.699 32.500 -0.005 0.000 1.392 131 K HN 0.403 nan 8.250 nan 0.000 0.436 132 V N 3.159 123.036 119.914 -0.061 0.000 2.585 132 V HA -0.006 4.114 4.120 0.000 0.000 0.296 132 V C 1.228 177.233 176.094 -0.149 0.000 1.035 132 V CA 0.376 62.573 62.300 -0.172 0.000 1.084 132 V CB 0.935 32.648 31.823 -0.183 0.000 0.953 132 V HN 0.965 nan 8.190 nan 0.000 0.483 133 K N 3.327 123.614 120.400 -0.188 0.000 2.262 133 K HA 0.206 4.526 4.320 0.000 0.000 0.200 133 K C 0.324 176.856 176.600 -0.113 0.000 1.058 133 K CA 0.471 56.689 56.287 -0.114 0.000 0.974 133 K CB 0.568 33.014 32.500 -0.090 0.000 0.910 133 K HN 0.717 nan 8.250 nan 0.000 0.484 134 E N -0.839 119.267 120.200 -0.156 0.000 2.356 134 E HA 0.307 4.658 4.350 0.000 0.000 0.275 134 E C -0.614 175.890 176.600 -0.160 0.000 0.904 134 E CA -0.223 56.102 56.400 -0.125 0.000 0.757 134 E CB 1.880 31.523 29.700 -0.094 0.000 1.232 134 E HN 0.352 nan 8.360 nan 0.000 0.442 135 G N 1.627 110.359 108.800 -0.114 0.000 2.140 135 G HA2 -0.290 3.670 3.960 0.000 0.000 0.211 135 G HA3 -0.290 3.670 3.960 0.000 0.000 0.211 135 G C 0.686 175.526 174.900 -0.100 0.000 1.013 135 G CA 0.452 45.490 45.100 -0.103 0.000 0.705 135 G HN 0.445 nan 8.290 nan 0.000 0.508 136 M N 1.820 121.366 119.600 -0.089 0.000 2.213 136 M HA -0.038 4.442 4.480 0.000 0.000 0.263 136 M C 2.446 178.719 176.300 -0.045 0.000 1.062 136 M CA 2.453 57.712 55.300 -0.068 0.000 1.105 136 M CB -0.455 32.114 32.600 -0.053 0.000 1.385 136 M HN 0.555 nan 8.290 nan 0.000 0.417 137 N N 0.363 119.040 118.700 -0.039 0.000 2.289 137 N HA -0.181 4.559 4.740 0.000 0.000 0.184 137 N C 1.474 176.971 175.510 -0.021 0.000 1.016 137 N CA 1.624 54.657 53.050 -0.027 0.000 0.872 137 N CB -0.777 37.697 38.487 -0.023 0.000 0.973 137 N HN 0.358 nan 8.380 nan 0.000 0.433 138 I N 1.271 121.828 120.570 -0.023 0.000 2.252 138 I HA -0.131 4.039 4.170 0.000 0.000 0.245 138 I C 2.440 178.551 176.117 -0.010 0.000 1.102 138 I CA 0.499 61.796 61.300 -0.006 0.000 1.385 138 I CB -1.146 36.852 38.000 -0.003 0.000 1.064 138 I HN -0.040 nan 8.210 nan 0.000 0.414 139 V N 1.063 120.961 119.914 -0.027 0.000 2.332 139 V HA -0.259 3.862 4.120 0.000 0.000 0.248 139 V C 2.452 178.530 176.094 -0.026 0.000 1.055 139 V CA 1.670 63.953 62.300 -0.028 0.000 1.038 139 V CB -0.750 31.062 31.823 -0.018 0.000 0.651 139 V HN 0.436 nan 8.190 nan 0.000 0.450 140 E N 0.288 120.474 120.200 -0.025 0.000 2.110 140 E HA -0.194 4.157 4.350 0.000 0.000 0.193 140 E C 2.331 178.902 176.600 -0.049 0.000 0.988 140 E CA 1.299 57.681 56.400 -0.030 0.000 0.804 140 E CB -0.325 29.358 29.700 -0.028 0.000 0.745 140 E HN 0.622 nan 8.360 nan 0.000 0.458 141 A N 0.981 123.780 122.820 -0.036 0.000 1.930 141 A HA -0.167 4.153 4.320 0.000 0.000 0.217 141 A C 2.143 179.706 177.584 -0.034 0.000 1.175 141 A CA 1.218 53.226 52.037 -0.049 0.000 0.627 141 A CB -0.403 18.612 19.000 0.026 0.000 0.815 141 A HN 0.127 nan 8.150 nan 0.000 0.443 142 M N -1.043 118.582 119.600 0.042 0.000 2.117 142 M HA -0.181 4.299 4.480 0.000 0.000 0.262 142 M C 2.141 178.477 176.300 0.060 0.000 1.065 142 M CA 1.954 57.322 55.300 0.114 0.000 1.114 142 M CB -0.405 32.164 32.600 -0.051 0.000 1.361 142 M HN 0.622 nan 8.290 nan 0.000 0.408 143 E N 0.741 120.928 120.200 -0.022 0.000 2.171 143 E HA -0.229 4.121 4.350 0.000 0.000 0.197 143 E C 1.905 178.466 176.600 -0.065 0.000 0.997 143 E CA 1.321 57.706 56.400 -0.025 0.000 0.810 143 E CB 0.076 29.762 29.700 -0.023 0.000 0.738 143 E HN 0.424 nan 8.360 nan 0.000 0.467 144 R N -0.915 119.469 120.500 -0.194 0.000 2.237 144 R HA -0.066 4.274 4.340 0.000 0.000 0.219 144 R C 1.300 177.382 176.300 -0.363 0.000 1.080 144 R CA 0.823 56.734 56.100 -0.316 0.000 0.995 144 R CB -0.046 29.977 30.300 -0.461 0.000 0.875 144 R HN 0.243 nan 8.270 nan 0.000 0.462 145 F N -0.367 119.585 119.950 0.003 0.000 2.773 145 F HA 0.194 4.721 4.527 0.001 0.000 0.304 145 F C 1.628 177.440 175.800 0.019 0.000 1.129 145 F CA -0.434 57.572 58.000 0.011 0.000 1.378 145 F CB 0.270 39.276 39.000 0.009 0.000 1.095 145 F HN 0.002 nan 8.300 nan 0.000 0.565 146 G N -0.255 108.618 108.800 0.123 0.000 2.583 146 G HA2 0.556 4.517 3.960 0.000 0.000 0.280 146 G HA3 0.556 4.517 3.960 0.000 0.000 0.280 146 G C -0.614 174.330 174.900 0.074 0.000 1.376 146 G CA -0.062 45.097 45.100 0.099 0.000 1.043 146 G HN 0.183 nan 8.290 nan 0.000 0.538 147 S N -2.576 113.166 115.700 0.070 0.000 2.643 147 S HA 0.399 4.869 4.470 0.000 0.000 0.270 147 S C 0.745 175.382 174.600 0.061 0.000 1.166 147 S CA -0.769 57.466 58.200 0.058 0.000 0.815 147 S CB 1.786 65.021 63.200 0.057 0.000 1.139 147 S HN 0.516 nan 8.310 nan 0.000 0.472 148 R N 1.115 121.645 120.500 0.050 0.000 2.091 148 R HA -0.128 4.213 4.340 0.000 0.000 0.238 148 R C 1.560 177.892 176.300 0.054 0.000 1.136 148 R CA 2.121 58.250 56.100 0.048 0.000 0.959 148 R CB -0.585 29.733 30.300 0.030 0.000 0.856 148 R HN 0.836 nan 8.270 nan 0.000 0.437 149 N N -1.072 117.658 118.700 0.050 0.000 2.398 149 N HA 0.028 4.768 4.740 0.000 0.000 0.188 149 N C 1.030 176.579 175.510 0.064 0.000 1.122 149 N CA 1.103 54.184 53.050 0.051 0.000 0.866 149 N CB 0.847 39.359 38.487 0.042 0.000 0.970 149 N HN 0.297 nan 8.380 nan 0.000 0.462 150 G N -0.141 108.701 108.800 0.070 0.000 2.284 150 G HA2 -0.270 3.691 3.960 0.000 0.000 0.216 150 G HA3 -0.270 3.691 3.960 0.000 0.000 0.216 150 G C -0.222 174.721 174.900 0.072 0.000 1.009 150 G CA -0.081 45.061 45.100 0.069 0.000 0.625 150 G HN 0.416 nan 8.290 nan 0.000 0.501 151 K N 2.314 122.758 120.400 0.074 0.000 2.524 151 K HA 0.365 4.685 4.320 0.000 0.000 0.279 151 K C 0.846 177.499 176.600 0.088 0.000 0.993 151 K CA 1.087 57.422 56.287 0.080 0.000 1.030 151 K CB 0.365 32.907 32.500 0.069 0.000 0.891 151 K HN 0.514 nan 8.250 nan 0.000 0.488 152 T N -1.763 112.850 114.554 0.098 0.000 2.928 152 T HA 0.150 4.501 4.350 0.000 0.000 0.284 152 T C 1.122 175.886 174.700 0.106 0.000 1.008 152 T CA -0.763 61.407 62.100 0.118 0.000 1.057 152 T CB 1.643 70.584 68.868 0.122 0.000 1.018 152 T HN 0.521 nan 8.240 nan 0.000 0.493 153 S N 0.543 116.329 115.700 0.142 0.000 2.524 153 S HA 0.246 4.717 4.470 0.000 0.000 0.216 153 S C 0.445 175.085 174.600 0.067 0.000 0.987 153 S CA -0.258 58.014 58.200 0.120 0.000 0.909 153 S CB -0.306 62.993 63.200 0.165 0.000 0.781 153 S HN 0.735 nan 8.310 nan 0.000 0.521 154 K N 0.545 120.949 120.400 0.006 0.000 2.482 154 K HA 0.427 4.747 4.320 0.000 0.000 0.257 154 K C -1.352 175.185 176.600 -0.104 0.000 0.969 154 K CA -0.814 55.388 56.287 -0.141 0.000 0.842 154 K CB 1.881 34.101 32.500 -0.467 0.000 1.359 154 K HN -0.050 nan 8.250 nan 0.000 0.441 155 K N 2.509 122.854 120.400 -0.092 0.000 2.316 155 K HA 0.208 4.528 4.320 0.000 0.000 0.289 155 K C -0.623 175.958 176.600 -0.032 0.000 1.070 155 K CA -0.390 55.882 56.287 -0.025 0.000 0.928 155 K CB 0.381 32.876 32.500 -0.008 0.000 1.039 155 K HN 0.359 nan 8.250 nan 0.000 0.480 156 I N 4.960 125.556 120.570 0.044 0.000 2.312 156 I HA 0.142 4.313 4.170 0.000 0.000 0.290 156 I C 0.519 176.759 176.117 0.206 0.000 1.008 156 I CA -0.345 61.003 61.300 0.081 0.000 1.226 156 I CB 0.598 38.653 38.000 0.093 0.000 1.371 156 I HN 0.673 nan 8.210 nan 0.000 0.468 157 T N 4.053 118.702 114.554 0.159 0.000 2.924 157 T HA 0.699 5.050 4.350 0.000 0.000 0.291 157 T C -0.155 174.648 174.700 0.173 0.000 1.045 157 T CA -0.747 61.457 62.100 0.173 0.000 1.015 157 T CB 2.034 70.956 68.868 0.089 0.000 1.103 157 T HN 0.284 nan 8.240 nan 0.000 0.496 158 I N 2.620 123.253 120.570 0.106 0.000 2.256 158 I HA 0.334 4.504 4.170 0.000 0.000 0.294 158 I C 1.550 177.658 176.117 -0.016 0.000 1.127 158 I CA -0.779 60.510 61.300 -0.017 0.000 1.247 158 I CB 0.642 38.475 38.000 -0.278 0.000 1.460 158 I HN 0.965 nan 8.210 nan 0.000 0.511 159 A N 4.172 127.014 122.820 0.037 0.000 2.014 159 A HA -0.054 4.267 4.320 0.000 0.000 0.218 159 A C 0.671 178.275 177.584 0.033 0.000 1.163 159 A CA 1.284 53.345 52.037 0.039 0.000 0.652 159 A CB -0.065 18.970 19.000 0.059 0.000 0.808 159 A HN 0.668 nan 8.150 nan 0.000 0.449 160 D N -3.178 117.248 120.400 0.043 0.000 2.648 160 D HA 0.496 5.136 4.640 0.000 0.000 0.244 160 D C -1.340 174.932 176.300 -0.047 0.000 1.244 160 D CA 0.190 54.213 54.000 0.039 0.000 0.772 160 D CB 1.623 42.514 40.800 0.153 0.000 1.379 160 D HN 0.487 nan 8.370 nan 0.000 0.428 161 C N 0.268 119.417 119.300 -0.252 0.000 3.312 161 C HA 1.111 5.572 4.460 0.000 0.000 0.332 161 C C 0.091 174.618 174.990 -0.772 0.000 1.340 161 C CA -0.095 58.535 59.018 -0.647 0.000 1.265 161 C CB 1.152 28.728 27.740 -0.274 0.000 1.563 161 C HN 0.871 nan 8.230 nan 0.000 0.471 162 G N 0.113 108.283 108.800 -1.050 0.000 2.340 162 G HA2 0.526 4.487 3.960 0.000 0.000 0.299 162 G HA3 0.526 4.487 3.960 0.000 0.000 0.299 162 G C -2.386 172.434 174.900 -0.133 0.000 1.291 162 G CA -0.458 44.400 45.100 -0.403 0.000 0.841 162 G HN 1.086 nan 8.290 nan 0.000 0.500 163 Q N -0.342 119.499 119.800 0.069 0.000 2.271 163 Q HA 0.621 4.962 4.340 0.000 0.000 0.258 163 Q C 0.381 176.510 176.000 0.214 0.000 0.936 163 Q CA -0.682 55.200 55.803 0.132 0.000 0.909 163 Q CB 1.526 30.300 28.738 0.060 0.000 1.253 163 Q HN 0.451 nan 8.270 nan 0.000 0.440 164 L N 2.020 123.372 121.223 0.216 0.000 2.130 164 L HA 0.192 4.532 4.340 0.000 0.000 0.200 164 L C 0.268 177.188 176.870 0.083 0.000 1.075 164 L CA 0.885 55.815 54.840 0.150 0.000 0.768 164 L CB 0.158 42.291 42.059 0.123 0.000 0.933 164 L HN 0.672 nan 8.230 nan 0.000 0.451 165 E N 0.000 120.243 120.200 0.071 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.427 56.400 0.046 0.000 0.976 165 E CB 0.000 29.720 29.700 0.033 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440