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 2j6p_1_B DATA FIRST_RESID 3 DATA SEQUENCE NYTYIKPEEL VELLDNPDSL VKAAVIDCRD SDRDCGFIVN SINMPTISCT DATA SEQUENCE EEMYEKLAKT LFEEKKELAV FHCAQSLVRA PKGANRFALA QKKLGYVLPA DATA SEQUENCE VYVLRGGWEA FYHMYGDVRP DLMYVKLGPE QKLISEEDLN SAVDH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.372 175.510 -0.230 0.000 1.280 3 N CA 0.000 52.890 53.050 -0.266 0.000 0.885 3 N CB 0.000 38.315 38.487 -0.287 0.000 1.341 4 Y N -2.439 117.752 120.300 -0.182 0.000 2.732 4 Y HA 0.711 5.261 4.550 -0.000 0.000 0.342 4 Y C -0.863 174.892 175.900 -0.243 0.000 1.203 4 Y CA -0.700 57.245 58.100 -0.259 0.000 1.092 4 Y CB 0.332 38.619 38.460 -0.289 0.000 1.345 4 Y HN 0.728 nan 8.280 nan 0.000 0.458 5 T N -2.361 112.151 114.554 -0.070 0.000 2.888 5 T HA 0.678 5.028 4.350 0.000 0.000 0.288 5 T C -1.503 173.282 174.700 0.142 0.000 1.063 5 T CA -0.946 61.185 62.100 0.052 0.000 1.010 5 T CB 1.785 70.704 68.868 0.085 0.000 1.214 5 T HN 0.598 nan 8.240 nan 0.000 0.533 6 Y N 0.041 120.528 120.300 0.312 0.000 2.352 6 Y HA 0.654 5.204 4.550 -0.000 0.000 0.326 6 Y C 0.287 176.364 175.900 0.295 0.000 1.166 6 Y CA -0.965 57.312 58.100 0.295 0.000 1.182 6 Y CB 1.245 39.834 38.460 0.214 0.000 1.216 6 Y HN 0.662 nan 8.280 nan 0.000 0.474 7 I N 3.034 123.839 120.570 0.393 0.000 2.474 7 I HA 0.411 4.581 4.170 0.000 0.000 0.294 7 I C -1.089 175.164 176.117 0.228 0.000 1.005 7 I CA -0.845 60.596 61.300 0.235 0.000 1.113 7 I CB 1.188 39.237 38.000 0.081 0.000 1.289 7 I HN 0.593 nan 8.210 nan 0.000 0.436 8 K N 7.258 127.764 120.400 0.177 0.000 2.168 8 K HA 0.310 4.630 4.320 0.000 0.000 0.258 8 K C -1.916 174.802 176.600 0.197 0.000 1.010 8 K CA -1.226 55.165 56.287 0.172 0.000 0.929 8 K CB 0.293 32.872 32.500 0.133 0.000 0.998 8 K HN 0.379 nan 8.250 nan 0.000 0.479 9 P HA -0.194 nan 4.420 nan 0.000 0.216 9 P C 0.435 177.938 177.300 0.338 0.000 1.153 9 P CA 1.397 64.736 63.100 0.397 0.000 0.858 9 P CB 0.221 32.165 31.700 0.407 0.000 0.789 10 E N 0.036 120.410 120.200 0.290 0.000 2.070 10 E HA -0.224 4.126 4.350 0.000 0.000 0.197 10 E C 1.981 178.644 176.600 0.105 0.000 1.004 10 E CA 1.542 58.075 56.400 0.221 0.000 0.805 10 E CB -0.701 29.091 29.700 0.154 0.000 0.744 10 E HN 0.455 nan 8.360 nan 0.000 0.451 11 E N -0.096 120.160 120.200 0.094 0.000 2.072 11 E HA -0.160 4.191 4.350 0.000 0.000 0.191 11 E C 2.036 178.649 176.600 0.022 0.000 0.985 11 E CA 0.711 57.138 56.400 0.045 0.000 0.801 11 E CB -0.113 29.609 29.700 0.036 0.000 0.750 11 E HN 0.106 nan 8.360 nan 0.000 0.452 12 L N 0.886 122.144 121.223 0.058 0.000 2.017 12 L HA -0.153 4.187 4.340 0.000 0.000 0.208 12 L C 2.231 179.123 176.870 0.037 0.000 1.073 12 L CA 1.439 56.302 54.840 0.039 0.000 0.745 12 L CB -0.500 41.600 42.059 0.068 0.000 0.894 12 L HN -0.050 nan 8.230 nan 0.000 0.432 13 V N 0.568 120.505 119.914 0.038 0.000 2.324 13 V HA -0.358 3.762 4.120 0.000 0.000 0.250 13 V C 2.676 178.730 176.094 -0.067 0.000 1.060 13 V CA 2.103 64.346 62.300 -0.095 0.000 1.042 13 V CB -0.844 30.711 31.823 -0.447 0.000 0.650 13 V HN 0.746 nan 8.190 nan 0.000 0.450 14 E N 0.140 120.316 120.200 -0.041 0.000 2.085 14 E HA -0.242 4.108 4.350 0.000 0.000 0.194 14 E C 2.183 178.768 176.600 -0.026 0.000 0.994 14 E CA 1.740 58.123 56.400 -0.027 0.000 0.801 14 E CB -0.267 29.427 29.700 -0.010 0.000 0.743 14 E HN 0.603 nan 8.360 nan 0.000 0.453 15 L N 0.624 121.830 121.223 -0.029 0.000 1.994 15 L HA -0.193 4.147 4.340 0.000 0.000 0.208 15 L C 2.793 179.648 176.870 -0.026 0.000 1.071 15 L CA 1.146 55.965 54.840 -0.034 0.000 0.745 15 L CB -0.568 41.461 42.059 -0.050 0.000 0.892 15 L HN 0.257 nan 8.230 nan 0.000 0.431 16 L N -0.430 120.781 121.223 -0.021 0.000 2.127 16 L HA -0.243 4.098 4.340 0.000 0.000 0.211 16 L C 1.960 178.824 176.870 -0.010 0.000 1.089 16 L CA 1.015 55.849 54.840 -0.010 0.000 0.757 16 L CB -0.662 41.405 42.059 0.012 0.000 0.899 16 L HN 0.314 nan 8.230 nan 0.000 0.434 17 D N -0.761 119.628 120.400 -0.019 0.000 2.249 17 D HA -0.053 4.587 4.640 0.000 0.000 0.205 17 D C 0.899 177.191 176.300 -0.013 0.000 0.962 17 D CA 0.568 54.557 54.000 -0.019 0.000 0.860 17 D CB -0.105 40.675 40.800 -0.033 0.000 0.955 17 D HN 0.088 nan 8.370 nan 0.000 0.505 18 N N 1.223 119.915 118.700 -0.014 0.000 2.420 18 N HA 0.058 4.798 4.740 0.000 0.000 0.249 18 N C -1.807 173.697 175.510 -0.011 0.000 1.033 18 N CA -1.640 51.403 53.050 -0.011 0.000 0.944 18 N CB 1.780 40.259 38.487 -0.012 0.000 1.113 18 N HN -0.074 nan 8.380 nan 0.000 0.502 19 P HA -0.112 nan 4.420 nan 0.000 0.223 19 P C 0.594 177.888 177.300 -0.011 0.000 1.151 19 P CA 0.894 63.989 63.100 -0.008 0.000 0.787 19 P CB 0.577 32.274 31.700 -0.006 0.000 0.788 20 D N 0.196 120.590 120.400 -0.010 0.000 2.077 20 D HA -0.133 4.507 4.640 0.000 0.000 0.196 20 D C 2.078 178.371 176.300 -0.012 0.000 0.986 20 D CA 1.605 55.599 54.000 -0.010 0.000 0.829 20 D CB -0.439 40.357 40.800 -0.007 0.000 0.983 20 D HN -0.111 nan 8.370 nan 0.000 0.453 21 S N -0.413 115.280 115.700 -0.012 0.000 2.393 21 S HA -0.243 4.228 4.470 0.000 0.000 0.235 21 S C 1.803 176.391 174.600 -0.020 0.000 1.061 21 S CA 1.361 59.551 58.200 -0.017 0.000 1.129 21 S CB -0.747 62.441 63.200 -0.021 0.000 1.011 21 S HN 0.363 nan 8.310 nan 0.000 0.436 22 L N 2.080 123.291 121.223 -0.020 0.000 2.043 22 L HA -0.128 4.212 4.340 0.000 0.000 0.212 22 L C 2.303 179.157 176.870 -0.026 0.000 1.075 22 L CA 1.867 56.693 54.840 -0.023 0.000 0.752 22 L CB -0.747 41.301 42.059 -0.018 0.000 0.891 22 L HN 0.379 nan 8.230 nan 0.000 0.432 23 V N -3.877 116.023 119.914 -0.024 0.000 2.809 23 V HA -0.151 3.969 4.120 0.000 0.000 0.256 23 V C 2.075 178.151 176.094 -0.030 0.000 1.080 23 V CA 1.555 63.838 62.300 -0.028 0.000 1.102 23 V CB -1.019 30.789 31.823 -0.026 0.000 0.705 23 V HN 0.453 nan 8.190 nan 0.000 0.475 24 K N 1.180 121.566 120.400 -0.023 0.000 2.444 24 K HA 0.527 4.847 4.320 0.000 0.000 0.193 24 K C 0.703 177.297 176.600 -0.009 0.000 1.024 24 K CA 0.542 56.819 56.287 -0.016 0.000 1.077 24 K CB 0.401 32.898 32.500 -0.006 0.000 0.833 24 K HN 0.613 nan 8.250 nan 0.000 0.517 25 A N 1.119 123.926 122.820 -0.022 0.000 2.340 25 A HA 0.775 5.095 4.320 0.000 0.000 0.331 25 A C -0.943 176.613 177.584 -0.047 0.000 1.140 25 A CA -0.685 51.336 52.037 -0.027 0.000 0.801 25 A CB 1.274 20.251 19.000 -0.039 0.000 1.234 25 A HN 0.144 nan 8.150 nan 0.000 0.469 26 A N 1.182 123.964 122.820 -0.063 0.000 2.371 26 A HA 0.664 4.984 4.320 0.000 0.000 0.311 26 A C -0.994 176.495 177.584 -0.158 0.000 1.068 26 A CA -0.451 51.516 52.037 -0.117 0.000 0.744 26 A CB 1.378 20.291 19.000 -0.145 0.000 1.239 26 A HN 1.102 nan 8.150 nan 0.000 0.435 27 V N 3.277 123.093 119.914 -0.164 0.000 2.347 27 V HA 0.302 4.422 4.120 0.000 0.000 0.280 27 V C -0.717 175.220 176.094 -0.262 0.000 1.021 27 V CA -0.092 62.113 62.300 -0.158 0.000 0.847 27 V CB 0.827 32.609 31.823 -0.069 0.000 0.990 27 V HN 0.668 nan 8.190 nan 0.000 0.444 28 I N 4.456 124.752 120.570 -0.457 0.000 2.291 28 I HA 0.289 4.459 4.170 0.000 0.000 0.290 28 I C 0.192 176.016 176.117 -0.488 0.000 1.050 28 I CA 0.072 61.002 61.300 -0.618 0.000 1.245 28 I CB 0.955 38.175 38.000 -1.300 0.000 1.405 28 I HN 0.471 nan 8.210 nan 0.000 0.478 29 D N 5.704 125.860 120.400 -0.407 0.000 2.316 29 D HA 0.163 4.803 4.640 0.000 0.000 0.245 29 D C 0.032 176.124 176.300 -0.346 0.000 1.171 29 D CA -0.258 53.415 54.000 -0.544 0.000 0.856 29 D CB 1.126 41.729 40.800 -0.329 0.000 1.090 29 D HN 0.548 nan 8.370 nan 0.000 0.476 30 C N 4.560 123.680 119.300 -0.300 0.000 2.688 30 C HA 0.307 4.768 4.460 0.000 0.000 0.297 30 C C 1.152 176.101 174.990 -0.069 0.000 1.308 30 C CA -0.481 58.479 59.018 -0.095 0.000 1.726 30 C CB -1.520 26.236 27.740 0.027 0.000 1.982 30 C HN 0.450 nan 8.230 nan 0.000 0.604 31 R N 1.604 122.040 120.500 -0.107 0.000 2.580 31 R HA 0.383 4.723 4.340 0.000 0.000 0.267 31 R C 0.669 176.937 176.300 -0.054 0.000 1.125 31 R CA 0.420 56.488 56.100 -0.053 0.000 1.188 31 R CB 0.582 30.851 30.300 -0.052 0.000 1.155 31 R HN 0.557 nan 8.270 nan 0.000 0.586 32 D N -1.830 118.550 120.400 -0.032 0.000 3.051 32 D HA -0.022 4.618 4.640 0.000 0.000 0.216 32 D C 0.869 177.147 176.300 -0.036 0.000 1.454 32 D CA 0.001 53.980 54.000 -0.035 0.000 1.400 32 D CB -0.367 40.424 40.800 -0.015 0.000 0.975 32 D HN 0.343 nan 8.370 nan 0.000 0.212 33 S N -0.214 115.475 115.700 -0.019 0.000 2.496 33 S HA -0.039 4.431 4.470 0.000 0.000 0.224 33 S C 0.888 175.481 174.600 -0.011 0.000 0.996 33 S CA 0.729 58.919 58.200 -0.016 0.000 0.927 33 S CB -0.435 62.761 63.200 -0.006 0.000 0.774 33 S HN 0.446 nan 8.310 nan 0.000 0.524 34 D N 1.924 122.321 120.400 -0.005 0.000 2.340 34 D HA -0.006 4.634 4.640 0.000 0.000 0.217 34 D C 1.730 178.021 176.300 -0.015 0.000 1.081 34 D CA -0.228 53.775 54.000 0.005 0.000 0.842 34 D CB -0.439 40.379 40.800 0.031 0.000 0.934 34 D HN 0.649 nan 8.370 nan 0.000 0.511 35 R N 0.942 121.416 120.500 -0.043 0.000 2.105 35 R HA -0.118 4.222 4.340 0.000 0.000 0.239 35 R C 0.380 176.651 176.300 -0.048 0.000 1.135 35 R CA 1.227 57.278 56.100 -0.082 0.000 0.967 35 R CB -0.571 29.641 30.300 -0.147 0.000 0.861 35 R HN -0.085 nan 8.270 nan 0.000 0.442 36 D N 0.413 120.807 120.400 -0.010 0.000 2.336 36 D HA -0.014 4.626 4.640 0.000 0.000 0.229 36 D C 1.248 177.587 176.300 0.064 0.000 1.061 36 D CA 0.165 54.223 54.000 0.096 0.000 0.875 36 D CB -0.139 40.699 40.800 0.063 0.000 0.904 36 D HN 0.275 nan 8.370 nan 0.000 0.525 37 C N 0.466 119.756 119.300 -0.017 0.000 2.410 37 C HA 0.215 4.675 4.460 0.000 0.000 0.281 37 C C 1.301 176.211 174.990 -0.133 0.000 1.318 37 C CA 1.252 60.243 59.018 -0.045 0.000 1.776 37 C CB -1.010 26.724 27.740 -0.010 0.000 1.942 37 C HN 0.457 nan 8.230 nan 0.000 0.508 38 G N -1.096 107.511 108.800 -0.322 0.000 2.376 38 G HA2 0.455 4.416 3.960 0.000 0.000 0.302 38 G HA3 0.455 4.416 3.960 0.000 0.000 0.302 38 G C -1.133 173.039 174.900 -1.213 0.000 1.586 38 G CA -0.144 44.585 45.100 -0.617 0.000 0.907 38 G HN 0.645 nan 8.290 nan 0.000 0.655 39 F N -0.997 118.475 119.950 -0.796 0.000 2.711 39 F HA 0.803 5.330 4.527 0.000 0.000 0.313 39 F C -0.596 175.191 175.800 -0.023 0.000 1.141 39 F CA -1.696 55.952 58.000 -0.587 0.000 0.941 39 F CB 1.084 39.913 39.000 -0.284 0.000 1.349 39 F HN 0.452 nan 8.300 nan 0.000 0.464 40 I N 2.379 123.124 120.570 0.292 0.000 2.395 40 I HA 0.292 4.462 4.170 0.000 0.000 0.289 40 I C 0.093 176.291 176.117 0.135 0.000 1.023 40 I CA -0.922 60.518 61.300 0.233 0.000 1.350 40 I CB 1.506 39.553 38.000 0.078 0.000 1.409 40 I HN 0.575 nan 8.210 nan 0.000 0.507 41 V N 8.275 128.131 119.914 -0.096 0.000 2.763 41 V HA 0.001 4.121 4.120 0.000 0.000 0.306 41 V C 0.859 176.853 176.094 -0.168 0.000 1.059 41 V CA 0.247 62.306 62.300 -0.400 0.000 1.138 41 V CB 0.309 31.506 31.823 -1.043 0.000 0.940 41 V HN 1.046 nan 8.190 nan 0.000 0.489 42 N N 2.093 120.704 118.700 -0.148 0.000 2.778 42 N HA -0.162 4.578 4.740 0.000 0.000 0.249 42 N C 0.389 175.837 175.510 -0.103 0.000 1.069 42 N CA 1.277 54.257 53.050 -0.115 0.000 0.831 42 N CB -1.534 36.890 38.487 -0.105 0.000 1.142 42 N HN 1.043 nan 8.380 nan 0.000 0.573 43 S N 0.249 115.902 115.700 -0.078 0.000 2.568 43 S HA 0.405 4.875 4.470 0.000 0.000 0.282 43 S C 0.612 175.117 174.600 -0.158 0.000 1.338 43 S CA -0.362 57.781 58.200 -0.094 0.000 1.045 43 S CB 1.185 64.379 63.200 -0.010 0.000 0.873 43 S HN 0.251 nan 8.310 nan 0.000 0.516 44 I N 2.438 122.893 120.570 -0.192 0.000 2.336 44 I HA 0.283 4.453 4.170 0.000 0.000 0.292 44 I C -0.109 175.869 176.117 -0.231 0.000 0.991 44 I CA -0.705 60.471 61.300 -0.207 0.000 1.227 44 I CB 0.996 38.868 38.000 -0.213 0.000 1.366 44 I HN 0.588 nan 8.210 nan 0.000 0.466 45 N N 7.949 126.522 118.700 -0.212 0.000 2.455 45 N HA 0.441 5.181 4.740 0.000 0.000 0.280 45 N C -0.744 174.657 175.510 -0.182 0.000 1.055 45 N CA -0.347 52.578 53.050 -0.208 0.000 0.961 45 N CB 1.897 40.268 38.487 -0.193 0.000 1.121 45 N HN 0.420 nan 8.380 nan 0.000 0.476 46 M N 2.998 122.501 119.600 -0.162 0.000 1.949 46 M HA 0.258 4.739 4.480 0.000 0.000 0.234 46 M C -2.651 173.611 176.300 -0.063 0.000 0.855 46 M CA -1.779 53.441 55.300 -0.134 0.000 0.800 46 M CB 1.339 33.878 32.600 -0.103 0.000 1.697 46 M HN 0.053 nan 8.290 nan 0.000 0.357 47 P HA 0.113 nan 4.420 nan 0.000 0.265 47 P C 0.798 178.120 177.300 0.037 0.000 1.222 47 P CA 0.342 63.426 63.100 -0.027 0.000 0.767 47 P CB 0.403 32.078 31.700 -0.042 0.000 0.801 48 T N 3.418 118.020 114.554 0.079 0.000 2.778 48 T HA -0.176 4.174 4.350 0.000 0.000 0.269 48 T C 1.591 176.350 174.700 0.099 0.000 1.050 48 T CA 1.012 63.194 62.100 0.136 0.000 1.137 48 T CB -0.512 68.419 68.868 0.105 0.000 0.860 48 T HN 0.449 nan 8.240 nan 0.000 0.468 49 I N 1.083 121.687 120.570 0.055 0.000 2.614 49 I HA -0.125 4.045 4.170 0.000 0.000 0.258 49 I C 1.721 177.863 176.117 0.042 0.000 1.189 49 I CA 1.362 62.688 61.300 0.043 0.000 1.462 49 I CB 0.076 38.092 38.000 0.026 0.000 1.092 49 I HN 0.290 nan 8.210 nan 0.000 0.442 50 S N -1.742 113.980 115.700 0.036 0.000 2.787 50 S HA 0.220 4.690 4.470 0.000 0.000 0.255 50 S C 0.535 175.147 174.600 0.021 0.000 1.051 50 S CA -0.606 57.608 58.200 0.024 0.000 1.124 50 S CB -0.805 62.395 63.200 0.001 0.000 1.104 50 S HN 0.302 nan 8.310 nan 0.000 0.623 51 C N 3.884 123.203 119.300 0.031 0.000 2.676 51 C HA 0.657 5.117 4.460 0.000 0.000 0.416 51 C C 1.327 176.364 174.990 0.079 0.000 1.299 51 C CA 0.068 59.065 59.018 -0.036 0.000 2.048 51 C CB 0.213 27.812 27.740 -0.236 0.000 2.713 51 C HN 0.740 nan 8.230 nan 0.000 0.624 52 T N -0.878 113.696 114.554 0.035 0.000 2.883 52 T HA 0.339 4.689 4.350 0.000 0.000 0.284 52 T C 0.798 175.621 174.700 0.205 0.000 1.041 52 T CA -0.561 61.612 62.100 0.121 0.000 1.007 52 T CB 1.191 70.092 68.868 0.056 0.000 1.220 52 T HN 0.727 nan 8.240 nan 0.000 0.552 53 E N 0.190 120.507 120.200 0.195 0.000 2.058 53 E HA -0.238 4.112 4.350 0.000 0.000 0.194 53 E C 1.889 178.603 176.600 0.190 0.000 0.997 53 E CA 1.618 58.151 56.400 0.222 0.000 0.801 53 E CB -0.069 29.698 29.700 0.112 0.000 0.746 53 E HN 0.824 nan 8.360 nan 0.000 0.450 54 E N -0.290 119.971 120.200 0.103 0.000 2.204 54 E HA -0.207 4.143 4.350 0.000 0.000 0.195 54 E C 1.988 178.623 176.600 0.059 0.000 0.990 54 E CA 0.976 57.420 56.400 0.074 0.000 0.821 54 E CB 0.005 29.731 29.700 0.043 0.000 0.750 54 E HN 0.351 nan 8.360 nan 0.000 0.477 55 M N -0.693 118.909 119.600 0.003 0.000 2.175 55 M HA -0.133 4.347 4.480 0.000 0.000 0.264 55 M C 1.587 177.836 176.300 -0.085 0.000 1.063 55 M CA 1.282 56.523 55.300 -0.098 0.000 1.119 55 M CB -0.134 32.330 32.600 -0.227 0.000 1.377 55 M HN 0.185 nan 8.290 nan 0.000 0.415 56 Y N 0.355 120.734 120.300 0.133 0.000 2.263 56 Y HA -0.161 4.390 4.550 0.000 0.000 0.292 56 Y C 2.266 178.290 175.900 0.207 0.000 1.130 56 Y CA 1.160 59.397 58.100 0.229 0.000 1.179 56 Y CB -0.312 38.277 38.460 0.215 0.000 0.998 56 Y HN 0.265 nan 8.280 nan 0.000 0.532 57 E N 0.324 120.677 120.200 0.255 0.000 2.110 57 E HA -0.195 4.155 4.350 0.000 0.000 0.193 57 E C 1.958 178.659 176.600 0.169 0.000 0.988 57 E CA 1.175 57.679 56.400 0.172 0.000 0.804 57 E CB -0.109 29.658 29.700 0.112 0.000 0.745 57 E HN 0.443 nan 8.360 nan 0.000 0.458 58 K N 0.607 121.088 120.400 0.135 0.000 2.103 58 K HA -0.045 4.275 4.320 0.000 0.000 0.204 58 K C 2.238 178.918 176.600 0.133 0.000 1.052 58 K CA 0.516 56.868 56.287 0.108 0.000 0.945 58 K CB -0.060 32.473 32.500 0.055 0.000 0.722 58 K HN 0.137 nan 8.250 nan 0.000 0.443 59 L N 0.705 122.034 121.223 0.176 0.000 2.046 59 L HA -0.187 4.153 4.340 0.000 0.000 0.208 59 L C 2.378 179.475 176.870 0.379 0.000 1.077 59 L CA 1.265 56.243 54.840 0.230 0.000 0.747 59 L CB -0.423 41.800 42.059 0.273 0.000 0.896 59 L HN 0.177 nan 8.230 nan 0.000 0.432 60 A N 0.003 123.109 122.820 0.475 0.000 1.883 60 A HA -0.302 4.018 4.320 0.000 0.000 0.217 60 A C 2.346 179.968 177.584 0.064 0.000 1.186 60 A CA 2.173 54.393 52.037 0.306 0.000 0.624 60 A CB -0.502 18.519 19.000 0.035 0.000 0.822 60 A HN 0.431 nan 8.150 nan 0.000 0.444 61 K N -1.089 119.372 120.400 0.102 0.000 2.025 61 K HA -0.119 4.201 4.320 0.000 0.000 0.207 61 K C 2.084 178.731 176.600 0.079 0.000 1.049 61 K CA 1.816 58.133 56.287 0.050 0.000 0.933 61 K CB -0.364 32.244 32.500 0.180 0.000 0.714 61 K HN 0.437 nan 8.250 nan 0.000 0.438 62 T N 1.928 116.538 114.554 0.093 0.000 2.684 62 T HA -0.146 4.204 4.350 0.000 0.000 0.267 62 T C 1.745 176.470 174.700 0.042 0.000 1.036 62 T CA 1.558 63.694 62.100 0.061 0.000 1.148 62 T CB -0.163 68.731 68.868 0.044 0.000 0.863 62 T HN 0.169 nan 8.240 nan 0.000 0.436 63 L N -0.304 120.966 121.223 0.078 0.000 2.093 63 L HA 0.023 4.364 4.340 0.000 0.000 0.208 63 L C 2.282 179.165 176.870 0.021 0.000 1.085 63 L CA 1.043 55.918 54.840 0.058 0.000 0.755 63 L CB -0.594 41.542 42.059 0.128 0.000 0.904 63 L HN 0.198 nan 8.230 nan 0.000 0.435 64 F N 1.552 121.414 119.950 -0.146 0.000 2.069 64 F HA -0.230 4.297 4.527 0.000 0.000 0.298 64 F C 2.505 178.217 175.800 -0.147 0.000 1.113 64 F CA 1.713 59.558 58.000 -0.258 0.000 1.214 64 F CB -0.177 38.380 39.000 -0.739 0.000 0.978 64 F HN 0.052 nan 8.300 nan 0.000 0.474 65 E N -0.146 119.982 120.200 -0.121 0.000 2.265 65 E HA -0.222 4.128 4.350 0.000 0.000 0.196 65 E C 1.737 178.232 176.600 -0.175 0.000 0.996 65 E CA 1.287 57.593 56.400 -0.157 0.000 0.832 65 E CB -0.366 29.349 29.700 0.025 0.000 0.756 65 E HN 0.646 nan 8.360 nan 0.000 0.491 66 E N 0.454 120.572 120.200 -0.138 0.000 2.489 66 E HA -0.007 4.343 4.350 0.000 0.000 0.193 66 E C -0.229 176.284 176.600 -0.145 0.000 1.057 66 E CA -0.045 56.289 56.400 -0.110 0.000 0.866 66 E CB 0.101 29.761 29.700 -0.066 0.000 0.916 66 E HN 0.080 nan 8.360 nan 0.000 0.500 67 K N 0.752 121.005 120.400 -0.245 0.000 3.192 67 K HA -0.131 4.189 4.320 0.000 0.000 0.278 67 K C -0.657 175.872 176.600 -0.119 0.000 1.164 67 K CA 0.357 56.505 56.287 -0.233 0.000 0.816 67 K CB -0.857 31.536 32.500 -0.179 0.000 1.256 67 K HN -0.051 nan 8.250 nan 0.000 0.497 68 K N 1.213 121.566 120.400 -0.078 0.000 2.326 68 K HA 0.076 4.396 4.320 0.000 0.000 0.275 68 K C 0.971 177.590 176.600 0.031 0.000 1.018 68 K CA 0.292 56.573 56.287 -0.011 0.000 0.962 68 K CB 0.734 33.245 32.500 0.018 0.000 0.953 68 K HN 0.255 nan 8.250 nan 0.000 0.475 69 E N 1.005 121.238 120.200 0.055 0.000 2.413 69 E HA 0.081 4.431 4.350 0.000 0.000 0.203 69 E C -0.288 176.416 176.600 0.173 0.000 0.957 69 E CA 0.173 56.634 56.400 0.102 0.000 0.950 69 E CB 0.400 30.143 29.700 0.072 0.000 0.957 69 E HN 0.234 nan 8.360 nan 0.000 0.497 70 L N 0.242 121.562 121.223 0.161 0.000 2.408 70 L HA 0.570 4.910 4.340 0.000 0.000 0.268 70 L C -0.975 176.015 176.870 0.199 0.000 0.986 70 L CA -0.748 54.244 54.840 0.253 0.000 0.820 70 L CB 2.215 44.324 42.059 0.083 0.000 1.303 70 L HN -0.170 nan 8.230 nan 0.000 0.411 71 A N 2.684 125.687 122.820 0.304 0.000 2.332 71 A HA 0.797 5.117 4.320 0.000 0.000 0.300 71 A C -1.134 176.584 177.584 0.224 0.000 1.153 71 A CA -0.529 51.579 52.037 0.118 0.000 0.764 71 A CB 1.284 20.325 19.000 0.068 0.000 1.174 71 A HN 0.375 nan 8.150 nan 0.000 0.467 72 V N 3.422 123.356 119.914 0.034 0.000 2.328 72 V HA 0.392 4.512 4.120 0.000 0.000 0.278 72 V C -0.891 175.194 176.094 -0.015 0.000 1.021 72 V CA -0.185 62.195 62.300 0.133 0.000 0.838 72 V CB 0.480 32.334 31.823 0.052 0.000 0.999 72 V HN 0.705 nan 8.190 nan 0.000 0.447 73 F N 4.945 124.899 119.950 0.006 0.000 2.408 73 F HA 0.630 5.158 4.527 0.000 0.000 0.344 73 F C 0.481 176.300 175.800 0.031 0.000 1.112 73 F CA -0.221 57.749 58.000 -0.050 0.000 1.096 73 F CB 0.983 39.918 39.000 -0.109 0.000 1.129 73 F HN 0.765 nan 8.300 nan 0.000 0.486 74 H N 0.852 119.970 119.070 0.080 0.000 2.985 74 H HA 0.767 5.324 4.556 0.000 0.000 0.360 74 H C -0.637 174.755 175.328 0.108 0.000 1.221 74 H CA -1.331 54.781 56.048 0.106 0.000 1.121 74 H CB 1.318 31.140 29.762 0.099 0.000 1.854 74 H HN 0.715 nan 8.280 nan 0.000 0.551 75 C N -0.111 119.308 119.300 0.198 0.000 4.318 75 C HA 0.933 5.393 4.460 0.000 0.000 0.283 75 C C 1.884 177.088 174.990 0.355 0.000 4.596 75 C CA 0.322 59.422 59.018 0.136 0.000 1.683 75 C CB 0.824 28.611 27.740 0.077 0.000 5.427 75 C HN 1.000 nan 8.230 nan 0.000 0.521 76 A N 0.035 123.006 122.820 0.253 0.000 1.871 76 A HA 0.141 4.461 4.320 0.000 0.000 0.211 76 A C 2.001 179.747 177.584 0.270 0.000 1.207 76 A CA 1.302 53.517 52.037 0.296 0.000 0.620 76 A CB -0.770 18.348 19.000 0.198 0.000 0.860 76 A HN 0.861 nan 8.150 nan 0.000 0.450 77 Q N -1.055 118.862 119.800 0.195 0.000 2.281 77 Q HA 0.217 4.557 4.340 0.000 0.000 0.215 77 Q C -0.156 175.945 176.000 0.168 0.000 0.867 77 Q CA 0.399 56.299 55.803 0.162 0.000 0.940 77 Q CB 0.802 29.608 28.738 0.115 0.000 1.111 77 Q HN 0.449 nan 8.270 nan 0.000 0.513 78 S N 0.390 116.201 115.700 0.185 0.000 3.641 78 S HA -0.158 4.312 4.470 0.000 0.000 0.346 78 S C 0.597 175.293 174.600 0.161 0.000 1.074 78 S CA 0.405 58.714 58.200 0.181 0.000 1.026 78 S CB -1.355 61.986 63.200 0.236 0.000 0.908 78 S HN 0.416 nan 8.310 nan 0.000 0.479 79 L N -1.652 119.644 121.223 0.123 0.000 2.500 79 L HA 0.171 4.511 4.340 0.000 0.000 0.219 79 L C 1.745 178.668 176.870 0.088 0.000 1.057 79 L CA 0.452 55.358 54.840 0.110 0.000 0.854 79 L CB 0.038 42.150 42.059 0.087 0.000 1.078 79 L HN 0.362 nan 8.230 nan 0.000 0.480 80 V N -0.838 119.119 119.914 0.072 0.000 3.001 80 V HA 0.073 4.193 4.120 0.000 0.000 0.228 80 V C 2.160 178.278 176.094 0.039 0.000 1.204 80 V CA 0.451 62.784 62.300 0.054 0.000 1.247 80 V CB 0.009 31.863 31.823 0.051 0.000 1.093 80 V HN 0.172 nan 8.190 nan 0.000 0.504 81 R N 0.553 121.082 120.500 0.047 0.000 2.100 81 R HA 0.143 4.483 4.340 0.000 0.000 0.220 81 R C 2.338 178.660 176.300 0.037 0.000 1.091 81 R CA 1.252 57.377 56.100 0.043 0.000 0.986 81 R CB -0.424 29.904 30.300 0.047 0.000 0.888 81 R HN 0.509 nan 8.270 nan 0.000 0.444 82 A N 2.177 125.020 122.820 0.039 0.000 1.855 82 A HA -0.044 4.276 4.320 0.000 0.000 0.215 82 A C -0.497 177.013 177.584 -0.124 0.000 1.191 82 A CA 0.993 53.053 52.037 0.038 0.000 0.613 82 A CB -1.297 17.750 19.000 0.078 0.000 0.829 82 A HN 0.169 nan 8.150 nan 0.000 0.442 83 P HA -0.150 nan 4.420 nan 0.000 0.218 83 P C 1.020 178.180 177.300 -0.233 0.000 1.149 83 P CA 1.360 64.196 63.100 -0.439 0.000 0.817 83 P CB -0.113 31.404 31.700 -0.304 0.000 0.785 84 K N -0.065 120.279 120.400 -0.094 0.000 2.032 84 K HA -0.083 4.237 4.320 0.000 0.000 0.209 84 K C 2.522 179.039 176.600 -0.138 0.000 1.048 84 K CA 1.708 57.953 56.287 -0.070 0.000 0.927 84 K CB -1.036 31.453 32.500 -0.018 0.000 0.712 84 K HN 0.144 nan 8.250 nan 0.000 0.441 85 G N 1.000 109.744 108.800 -0.093 0.000 2.440 85 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 85 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 85 G C 1.587 176.212 174.900 -0.459 0.000 1.154 85 G CA 1.094 46.153 45.100 -0.067 0.000 0.767 85 G HN 0.382 nan 8.290 nan 0.000 0.552 86 A N 0.871 123.249 122.820 -0.737 0.000 1.929 86 A HA -0.019 4.301 4.320 0.000 0.000 0.216 86 A C 2.294 179.640 177.584 -0.397 0.000 1.176 86 A CA 1.673 53.062 52.037 -1.079 0.000 0.628 86 A CB -0.361 18.110 19.000 -0.882 0.000 0.816 86 A HN 0.329 nan 8.150 nan 0.000 0.444 87 N N 0.137 118.713 118.700 -0.207 0.000 2.084 87 N HA -0.138 4.602 4.740 0.000 0.000 0.190 87 N C 1.846 177.236 175.510 -0.201 0.000 1.030 87 N CA 1.352 54.344 53.050 -0.097 0.000 0.849 87 N CB -0.441 38.024 38.487 -0.037 0.000 1.012 87 N HN 0.482 nan 8.380 nan 0.000 0.423 88 R N -0.265 120.034 120.500 -0.335 0.000 2.091 88 R HA -0.116 4.224 4.340 0.000 0.000 0.238 88 R C 2.089 178.139 176.300 -0.416 0.000 1.136 88 R CA 0.922 56.714 56.100 -0.512 0.000 0.959 88 R CB -0.562 29.109 30.300 -1.049 0.000 0.856 88 R HN 0.245 nan 8.270 nan 0.000 0.437 89 F N 1.452 121.121 119.950 -0.469 0.000 2.113 89 F HA -0.098 4.429 4.527 0.000 0.000 0.297 89 F C 2.331 178.088 175.800 -0.072 0.000 1.103 89 F CA 1.243 59.166 58.000 -0.128 0.000 1.248 89 F CB -0.367 38.647 39.000 0.022 0.000 0.999 89 F HN -0.035 nan 8.300 nan 0.000 0.475 90 A N 0.272 123.000 122.820 -0.153 0.000 1.902 90 A HA -0.138 4.182 4.320 0.000 0.000 0.217 90 A C 2.057 179.523 177.584 -0.197 0.000 1.181 90 A CA 1.690 53.620 52.037 -0.179 0.000 0.623 90 A CB -1.048 17.898 19.000 -0.090 0.000 0.818 90 A HN 0.395 nan 8.150 nan 0.000 0.443 91 L N -0.605 120.518 121.223 -0.168 0.000 2.109 91 L HA -0.019 4.321 4.340 0.000 0.000 0.207 91 L C 2.970 179.760 176.870 -0.133 0.000 1.086 91 L CA 1.653 56.411 54.840 -0.137 0.000 0.760 91 L CB -1.497 40.489 42.059 -0.122 0.000 0.910 91 L HN 0.415 nan 8.230 nan 0.000 0.437 92 A N -1.064 121.673 122.820 -0.139 0.000 1.892 92 A HA -0.286 4.034 4.320 0.000 0.000 0.218 92 A C 2.238 179.741 177.584 -0.135 0.000 1.188 92 A CA 1.829 53.813 52.037 -0.088 0.000 0.631 92 A CB -0.525 18.481 19.000 0.010 0.000 0.822 92 A HN 0.515 nan 8.150 nan 0.000 0.447 93 Q N -0.973 118.667 119.800 -0.268 0.000 2.061 93 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 93 Q C 2.264 178.186 176.000 -0.130 0.000 0.984 93 Q CA 1.955 57.642 55.803 -0.192 0.000 0.846 93 Q CB -0.174 28.377 28.738 -0.312 0.000 0.902 93 Q HN 0.713 nan 8.270 nan 0.000 0.421 94 K N 1.069 121.384 120.400 -0.142 0.000 2.057 94 K HA -0.204 4.116 4.320 0.000 0.000 0.207 94 K C 2.037 178.556 176.600 -0.135 0.000 1.049 94 K CA 1.410 57.622 56.287 -0.125 0.000 0.931 94 K CB -0.001 32.434 32.500 -0.109 0.000 0.714 94 K HN -0.054 nan 8.250 nan 0.000 0.440 95 K N 0.563 120.890 120.400 -0.122 0.000 2.044 95 K HA -0.155 4.166 4.320 0.000 0.000 0.210 95 K C 1.792 178.298 176.600 -0.157 0.000 1.049 95 K CA 1.674 57.893 56.287 -0.113 0.000 0.927 95 K CB -0.085 32.367 32.500 -0.079 0.000 0.713 95 K HN 0.175 nan 8.250 nan 0.000 0.443 96 L N -0.744 120.359 121.223 -0.199 0.000 2.478 96 L HA 0.098 4.438 4.340 0.000 0.000 0.223 96 L C 1.113 177.636 176.870 -0.579 0.000 1.140 96 L CA 0.537 55.171 54.840 -0.343 0.000 0.842 96 L CB -0.087 41.784 42.059 -0.313 0.000 0.953 96 L HN 0.629 nan 8.230 nan 0.000 0.452 97 G N -0.633 107.906 108.800 -0.435 0.000 2.165 97 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 97 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 97 G C -0.221 174.388 174.900 -0.485 0.000 1.035 97 G CA -0.433 44.420 45.100 -0.411 0.000 0.744 97 G HN 0.319 nan 8.290 nan 0.000 0.501 98 Y N -1.482 118.693 120.300 -0.208 0.000 2.457 98 Y HA 0.500 5.050 4.550 0.000 0.000 0.333 98 Y C 1.340 177.181 175.900 -0.098 0.000 1.119 98 Y CA -0.535 57.441 58.100 -0.207 0.000 1.143 98 Y CB 2.086 40.408 38.460 -0.230 0.000 1.230 98 Y HN 0.374 nan 8.280 nan 0.000 0.469 99 V N -1.075 118.947 119.914 0.181 0.000 3.398 99 V HA 0.365 4.485 4.120 0.000 0.000 0.298 99 V C -0.712 175.484 176.094 0.171 0.000 1.496 99 V CA -0.118 62.253 62.300 0.119 0.000 1.044 99 V CB 0.379 32.247 31.823 0.075 0.000 0.880 99 V HN 0.422 nan 8.190 nan 0.000 0.443 100 L N 2.684 124.063 121.223 0.260 0.000 2.354 100 L HA 0.771 5.111 4.340 0.000 0.000 0.269 100 L C -2.564 174.481 176.870 0.292 0.000 1.005 100 L CA -2.390 52.608 54.840 0.263 0.000 0.819 100 L CB 2.404 44.619 42.059 0.260 0.000 1.311 100 L HN -0.008 nan 8.230 nan 0.000 0.423 101 P HA 0.169 nan 4.420 nan 0.000 0.272 101 P C -0.883 176.595 177.300 0.296 0.000 1.230 101 P CA -0.434 62.828 63.100 0.270 0.000 0.788 101 P CB 0.914 32.776 31.700 0.270 0.000 0.949 102 A N 2.165 125.137 122.820 0.253 0.000 2.386 102 A HA 0.380 4.700 4.320 0.000 0.000 0.248 102 A C -0.084 177.591 177.584 0.153 0.000 1.082 102 A CA -0.340 51.787 52.037 0.150 0.000 0.789 102 A CB 0.045 19.131 19.000 0.143 0.000 1.025 102 A HN 0.376 nan 8.150 nan 0.000 0.490 103 V N 1.977 121.836 119.914 -0.091 0.000 2.417 103 V HA 0.463 4.583 4.120 0.000 0.000 0.291 103 V C -1.014 174.917 176.094 -0.272 0.000 1.024 103 V CA -0.147 62.201 62.300 0.079 0.000 0.861 103 V CB 0.537 32.449 31.823 0.148 0.000 0.985 103 V HN 0.775 nan 8.190 nan 0.000 0.436 104 Y N 2.436 122.871 120.300 0.224 0.000 2.570 104 Y HA 0.697 5.247 4.550 0.000 0.000 0.345 104 Y C -0.075 175.871 175.900 0.077 0.000 1.014 104 Y CA -1.158 57.025 58.100 0.138 0.000 1.063 104 Y CB 2.204 40.740 38.460 0.126 0.000 1.272 104 Y HN 0.314 nan 8.280 nan 0.000 0.477 105 V N 3.232 123.167 119.914 0.036 0.000 2.370 105 V HA 0.192 4.312 4.120 0.000 0.000 0.283 105 V C -0.548 175.648 176.094 0.171 0.000 1.023 105 V CA -0.857 61.406 62.300 -0.062 0.000 0.857 105 V CB 1.458 32.955 31.823 -0.543 0.000 0.985 105 V HN 0.525 nan 8.190 nan 0.000 0.443 106 L N 6.155 127.514 121.223 0.226 0.000 2.678 106 L HA 0.212 4.552 4.340 0.000 0.000 0.276 106 L C 0.804 177.859 176.870 0.308 0.000 1.142 106 L CA 0.376 55.364 54.840 0.246 0.000 0.961 106 L CB -0.392 41.781 42.059 0.190 0.000 1.291 106 L HN 0.666 nan 8.230 nan 0.000 0.476 107 R N 4.381 125.103 120.500 0.371 0.000 2.485 107 R HA 0.272 4.612 4.340 0.000 0.000 0.304 107 R C 1.375 177.798 176.300 0.204 0.000 0.934 107 R CA 1.371 57.657 56.100 0.309 0.000 1.102 107 R CB -0.121 30.296 30.300 0.195 0.000 0.906 107 R HN 0.988 nan 8.270 nan 0.000 0.407 108 G N 1.965 110.869 108.800 0.174 0.000 2.253 108 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 108 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 108 G C 0.730 175.736 174.900 0.178 0.000 0.998 108 G CA -0.040 45.143 45.100 0.139 0.000 0.621 108 G HN 1.520 nan 8.290 nan 0.000 0.524 109 G N -1.291 107.645 108.800 0.227 0.000 2.693 109 G HA2 -0.164 3.796 3.960 0.000 0.000 0.226 109 G HA3 -0.164 3.796 3.960 0.000 0.000 0.226 109 G C 0.854 175.917 174.900 0.271 0.000 1.354 109 G CA 0.670 45.942 45.100 0.287 0.000 0.873 109 G HN 1.478 nan 8.290 nan 0.000 0.562 110 W N 0.779 122.179 121.300 0.165 0.000 2.342 110 W HA -0.114 4.546 4.660 -0.000 0.000 0.297 110 W C 2.110 178.790 176.519 0.268 0.000 1.213 110 W CA 2.398 59.824 57.345 0.135 0.000 1.251 110 W CB -0.135 29.430 29.460 0.175 0.000 1.136 110 W HN 0.841 nan 8.180 nan 0.000 0.526 111 E N 0.523 120.825 120.200 0.170 0.000 2.051 111 E HA -0.186 4.164 4.350 0.000 0.000 0.192 111 E C 2.489 179.112 176.600 0.037 0.000 0.991 111 E CA 1.564 58.007 56.400 0.072 0.000 0.799 111 E CB -0.595 29.188 29.700 0.139 0.000 0.748 111 E HN 0.243 nan 8.360 nan 0.000 0.449 112 A N 0.947 123.812 122.820 0.076 0.000 1.933 112 A HA -0.183 4.137 4.320 0.000 0.000 0.218 112 A C 1.978 179.598 177.584 0.060 0.000 1.175 112 A CA 1.025 53.104 52.037 0.070 0.000 0.628 112 A CB -0.689 18.360 19.000 0.082 0.000 0.814 112 A HN 0.302 nan 8.150 nan 0.000 0.444 113 F N -0.972 118.919 119.950 -0.099 0.000 2.075 113 F HA -0.207 4.320 4.527 0.000 0.000 0.297 113 F C 2.163 177.824 175.800 -0.232 0.000 1.113 113 F CA 2.057 59.983 58.000 -0.122 0.000 1.218 113 F CB -0.613 38.262 39.000 -0.209 0.000 0.984 113 F HN 0.359 nan 8.300 nan 0.000 0.472 114 Y N -0.351 119.610 120.300 -0.565 0.000 2.242 114 Y HA -0.218 4.333 4.550 0.000 0.000 0.291 114 Y C 2.727 178.434 175.900 -0.321 0.000 1.137 114 Y CA 2.117 59.869 58.100 -0.581 0.000 1.181 114 Y CB -0.777 37.243 38.460 -0.734 0.000 0.989 114 Y HN 0.301 nan 8.280 nan 0.000 0.527 115 H N -0.390 118.582 119.070 -0.164 0.000 2.319 115 H HA -0.253 4.303 4.556 0.000 0.000 0.299 115 H C 2.369 177.501 175.328 -0.326 0.000 1.092 115 H CA 2.558 58.510 56.048 -0.160 0.000 1.302 115 H CB -0.326 29.382 29.762 -0.090 0.000 1.373 115 H HN 0.413 nan 8.280 nan 0.000 0.497 116 M N -1.190 118.184 119.600 -0.377 0.000 2.159 116 M HA -0.178 4.302 4.480 0.000 0.000 0.263 116 M C 0.900 176.610 176.300 -0.983 0.000 1.063 116 M CA 1.852 56.752 55.300 -0.665 0.000 1.110 116 M CB 0.149 32.319 32.600 -0.716 0.000 1.374 116 M HN 0.411 nan 8.290 nan 0.000 0.411 117 Y N -2.142 117.798 120.300 -0.600 0.000 2.471 117 Y HA 0.317 4.867 4.550 0.000 0.000 0.249 117 Y C 2.036 177.537 175.900 -0.665 0.000 1.116 117 Y CA 0.069 57.801 58.100 -0.614 0.000 1.240 117 Y CB -0.035 37.959 38.460 -0.776 0.000 1.251 117 Y HN 0.239 nan 8.280 nan 0.000 0.527 118 G N 0.986 109.270 108.800 -0.860 0.000 2.469 118 G HA2 -0.309 3.652 3.960 0.000 0.000 0.220 118 G HA3 -0.309 3.652 3.960 0.000 0.000 0.220 118 G C 1.108 175.659 174.900 -0.581 0.000 1.136 118 G CA 1.773 46.132 45.100 -1.233 0.000 0.759 118 G HN 0.491 nan 8.290 nan 0.000 0.562 119 D N -0.116 120.026 120.400 -0.430 0.000 2.367 119 D HA -0.011 4.629 4.640 0.000 0.000 0.207 119 D C 2.131 178.321 176.300 -0.184 0.000 1.034 119 D CA 0.885 54.736 54.000 -0.248 0.000 0.861 119 D CB -0.293 40.379 40.800 -0.213 0.000 0.943 119 D HN 0.467 nan 8.370 nan 0.000 0.515 120 V N -3.326 116.477 119.914 -0.185 0.000 3.645 120 V HA 0.450 4.570 4.120 0.000 0.000 0.275 120 V C 0.640 176.696 176.094 -0.064 0.000 1.356 120 V CA -0.281 61.955 62.300 -0.106 0.000 1.051 120 V CB -0.014 31.756 31.823 -0.089 0.000 0.828 120 V HN -0.097 nan 8.190 nan 0.000 0.441 121 R N 1.381 121.834 120.500 -0.078 0.000 2.674 121 R HA 0.367 4.707 4.340 0.000 0.000 0.270 121 R C -2.348 173.900 176.300 -0.087 0.000 1.492 121 R CA -1.417 54.641 56.100 -0.070 0.000 1.624 121 R CB 0.699 30.947 30.300 -0.088 0.000 1.307 121 R HN 0.363 nan 8.270 nan 0.000 0.683 122 P HA -0.090 nan 4.420 nan 0.000 0.234 122 P C 0.432 177.701 177.300 -0.051 0.000 1.167 122 P CA 0.807 63.870 63.100 -0.062 0.000 0.763 122 P CB 0.293 31.956 31.700 -0.061 0.000 0.835 123 D N -0.003 120.376 120.400 -0.035 0.000 2.317 123 D HA -0.081 4.559 4.640 0.000 0.000 0.211 123 D C 1.748 178.091 176.300 0.072 0.000 0.966 123 D CA 0.538 54.527 54.000 -0.019 0.000 0.876 123 D CB -0.721 40.083 40.800 0.007 0.000 0.927 123 D HN 0.261 nan 8.370 nan 0.000 0.519 124 L N -0.606 120.682 121.223 0.108 0.000 2.509 124 L HA 0.097 4.437 4.340 0.000 0.000 0.222 124 L C 0.648 177.772 176.870 0.423 0.000 1.123 124 L CA 0.325 55.320 54.840 0.259 0.000 0.856 124 L CB -0.042 42.144 42.059 0.210 0.000 0.985 124 L HN -0.083 nan 8.230 nan 0.000 0.456 125 M N -0.250 119.526 119.600 0.294 0.000 2.114 125 M HA 0.348 4.828 4.480 0.000 0.000 0.332 125 M C -1.190 175.167 176.300 0.095 0.000 1.014 125 M CA -0.439 55.109 55.300 0.414 0.000 0.956 125 M CB 0.845 33.712 32.600 0.446 0.000 1.551 125 M HN -0.193 nan 8.290 nan 0.000 0.427 126 Y N 1.605 121.819 120.300 -0.143 0.000 2.487 126 Y HA 0.770 5.320 4.550 0.000 0.000 0.337 126 Y C 0.403 175.788 175.900 -0.859 0.000 1.076 126 Y CA -0.916 56.918 58.100 -0.445 0.000 1.115 126 Y CB 1.873 40.049 38.460 -0.473 0.000 1.235 126 Y HN 0.540 nan 8.280 nan 0.000 0.468 127 V N -1.052 118.624 119.914 -0.396 0.000 3.160 127 V HA 0.718 4.838 4.120 0.000 0.000 0.310 127 V C -1.229 174.878 176.094 0.021 0.000 1.181 127 V CA -1.596 60.557 62.300 -0.245 0.000 1.047 127 V CB 2.275 34.040 31.823 -0.096 0.000 1.068 127 V HN 0.647 nan 8.190 nan 0.000 0.441 128 K N 0.986 121.474 120.400 0.145 0.000 2.259 128 K HA 0.877 5.197 4.320 0.000 0.000 0.252 128 K C -1.501 175.151 176.600 0.087 0.000 0.936 128 K CA -0.614 55.774 56.287 0.168 0.000 0.810 128 K CB 2.113 34.728 32.500 0.192 0.000 1.143 128 K HN 0.696 nan 8.250 nan 0.000 0.427 129 L N 0.472 121.736 121.223 0.069 0.000 2.466 129 L HA 0.724 5.065 4.340 0.000 0.000 0.258 129 L C -0.769 176.123 176.870 0.037 0.000 0.973 129 L CA 0.414 55.279 54.840 0.042 0.000 0.826 129 L CB 2.263 44.341 42.059 0.031 0.000 1.372 129 L HN 0.784 nan 8.230 nan 0.000 0.409 130 G N 3.403 112.220 108.800 0.028 0.000 2.661 130 G HA2 -0.063 3.897 3.960 0.000 0.000 0.685 130 G HA3 -0.063 3.897 3.960 0.000 0.000 0.685 130 G C -2.508 172.404 174.900 0.020 0.000 1.298 130 G CA -0.298 44.815 45.100 0.023 0.000 0.855 130 G HN 0.597 nan 8.290 nan 0.000 0.560 131 P HA 0.011 nan 4.420 nan 0.000 0.220 131 P C 0.942 178.250 177.300 0.013 0.000 1.148 131 P CA 1.572 64.680 63.100 0.013 0.000 0.803 131 P CB 0.113 31.819 31.700 0.010 0.000 0.782 132 E N -0.706 119.504 120.200 0.016 0.000 2.463 132 E HA 0.048 4.398 4.350 0.000 0.000 0.193 132 E C -0.086 176.527 176.600 0.022 0.000 1.041 132 E CA -0.169 56.241 56.400 0.016 0.000 0.879 132 E CB -0.153 29.556 29.700 0.015 0.000 0.997 132 E HN 0.013 nan 8.360 nan 0.000 0.478 133 Q N 0.739 120.556 119.800 0.029 0.000 2.454 133 Q HA -0.212 4.128 4.340 0.000 0.000 0.341 133 Q C -0.782 175.253 176.000 0.058 0.000 1.437 133 Q CA 0.947 56.775 55.803 0.043 0.000 0.935 133 Q CB -1.484 27.274 28.738 0.033 0.000 1.164 133 Q HN 0.347 nan 8.270 nan 0.000 0.373 134 K N 0.452 120.889 120.400 0.062 0.000 2.144 134 K HA 0.350 4.670 4.320 0.000 0.000 0.270 134 K C 0.443 177.115 176.600 0.120 0.000 1.005 134 K CA -0.968 55.364 56.287 0.076 0.000 0.932 134 K CB 0.739 33.274 32.500 0.058 0.000 1.021 134 K HN 0.090 nan 8.250 nan 0.000 0.462 135 L N 3.641 124.963 121.223 0.164 0.000 2.525 135 L HA 0.198 4.538 4.340 0.000 0.000 0.278 135 L C -0.246 176.756 176.870 0.219 0.000 1.218 135 L CA 0.742 55.736 54.840 0.256 0.000 0.878 135 L CB -0.161 42.049 42.059 0.252 0.000 1.127 135 L HN 0.614 nan 8.230 nan 0.000 0.492 136 I N 2.491 123.190 120.570 0.214 0.000 2.752 136 I HA 0.238 4.408 4.170 0.000 0.000 0.290 136 I C -0.457 175.503 176.117 -0.262 0.000 1.507 136 I CA -0.220 61.104 61.300 0.040 0.000 1.038 136 I CB 1.881 39.886 38.000 0.007 0.000 1.390 136 I HN 0.724 nan 8.210 nan 0.000 0.435 137 S N 4.418 119.723 115.700 -0.659 0.000 2.603 137 S HA 0.317 4.787 4.470 0.000 0.000 0.268 137 S C 0.648 175.015 174.600 -0.388 0.000 1.317 137 S CA -0.247 57.349 58.200 -1.007 0.000 1.012 137 S CB 1.467 64.111 63.200 -0.927 0.000 0.926 137 S HN 0.772 nan 8.310 nan 0.000 0.539 138 E N 0.382 120.432 120.200 -0.250 0.000 2.274 138 E HA -0.137 4.213 4.350 0.000 0.000 0.194 138 E C 1.792 178.343 176.600 -0.083 0.000 0.996 138 E CA 0.806 57.149 56.400 -0.096 0.000 0.840 138 E CB -0.051 29.659 29.700 0.017 0.000 0.772 138 E HN 0.891 nan 8.360 nan 0.000 0.491 139 E N 1.346 121.479 120.200 -0.112 0.000 2.031 139 E HA -0.233 4.117 4.350 0.000 0.000 0.193 139 E C 1.310 177.875 176.600 -0.058 0.000 0.994 139 E CA 1.481 57.835 56.400 -0.075 0.000 0.800 139 E CB 0.120 29.775 29.700 -0.074 0.000 0.752 139 E HN 0.084 nan 8.360 nan 0.000 0.447 140 D N 0.217 120.568 120.400 -0.081 0.000 2.149 140 D HA -0.162 4.478 4.640 0.000 0.000 0.198 140 D C 1.838 178.130 176.300 -0.013 0.000 0.990 140 D CA 0.611 54.589 54.000 -0.038 0.000 0.839 140 D CB -0.131 40.640 40.800 -0.049 0.000 0.948 140 D HN 0.165 nan 8.370 nan 0.000 0.460 141 L N 1.017 122.219 121.223 -0.034 0.000 2.027 141 L HA -0.092 4.248 4.340 0.000 0.000 0.206 141 L C 1.896 178.763 176.870 -0.004 0.000 1.074 141 L CA 1.382 56.213 54.840 -0.014 0.000 0.745 141 L CB -1.178 40.868 42.059 -0.021 0.000 0.898 141 L HN 0.032 nan 8.230 nan 0.000 0.433 142 N N -0.673 118.017 118.700 -0.017 0.000 2.061 142 N HA -0.169 4.572 4.740 0.000 0.000 0.193 142 N C 1.988 177.480 175.510 -0.030 0.000 1.030 142 N CA 1.623 54.659 53.050 -0.024 0.000 0.856 142 N CB -0.354 38.112 38.487 -0.034 0.000 1.023 142 N HN 0.221 nan 8.380 nan 0.000 0.424 143 S N 0.754 116.449 115.700 -0.008 0.000 2.359 143 S HA -0.081 4.389 4.470 0.000 0.000 0.224 143 S C 2.097 176.765 174.600 0.113 0.000 1.035 143 S CA 1.223 59.429 58.200 0.011 0.000 1.018 143 S CB -0.394 62.879 63.200 0.121 0.000 0.876 143 S HN 0.527 nan 8.310 nan 0.000 0.448 144 A N 0.950 123.857 122.820 0.144 0.000 1.908 144 A HA -0.091 4.229 4.320 0.000 0.000 0.218 144 A C 2.348 179.987 177.584 0.091 0.000 1.181 144 A CA 1.733 53.862 52.037 0.153 0.000 0.627 144 A CB -0.979 18.067 19.000 0.076 0.000 0.818 144 A HN 0.353 nan 8.150 nan 0.000 0.445 145 V N 0.639 120.571 119.914 0.030 0.000 2.295 145 V HA -0.251 3.869 4.120 0.000 0.000 0.246 145 V C 2.223 178.305 176.094 -0.021 0.000 1.049 145 V CA 2.287 64.591 62.300 0.006 0.000 1.024 145 V CB -0.888 30.933 31.823 -0.004 0.000 0.648 145 V HN 0.532 nan 8.190 nan 0.000 0.447 146 D N -1.336 119.019 120.400 -0.076 0.000 2.127 146 D HA -0.142 4.498 4.640 0.000 0.000 0.190 146 D C 1.235 177.448 176.300 -0.145 0.000 1.000 146 D CA 1.215 55.125 54.000 -0.149 0.000 0.839 146 D CB -0.505 40.148 40.800 -0.245 0.000 0.955 146 D HN 0.481 nan 8.370 nan 0.000 0.446 147 H N 0.000 119.066 119.070 -0.007 0.000 2.539 147 H HA 0.000 4.556 4.556 0.000 0.000 0.296 147 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 147 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496