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 1koq_1_A DATA FIRST_RESID 5 DATA SEQUENCE THWGYTGHDS PESWGNLSEE FRLcSTGKNQ SPVNITETVS GKLPAIKVNY DATA SEQUENCE KPSMVDVENN GHTIQVNYPE GGNTLTVNGR TYTLKQFHFH VPSENQIKGR DATA SEQUENCE TFPMEAHFVH LDENKQPLVL AVLYEAGKTN GRLSSIWNVM PMTAGKVKLN DATA SEQUENCE QPFDASTLLP KRLKYYRFAG SLTTPPcTEG VSWLVLKTYD HIDQAQAEKF DATA SEQUENCE TRAVGSENNR PVQPLNARVV IE 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.921 174.700 0.368 0.000 1.109 5 T CA 0.000 62.202 62.100 0.170 0.000 1.349 5 T CB 0.000 68.907 68.868 0.065 0.000 0.612 6 H N 2.003 121.192 119.070 0.199 0.000 2.815 6 H HA 0.429 4.986 4.556 0.001 0.000 0.350 6 H C -0.668 174.823 175.328 0.273 0.000 1.080 6 H CA 0.501 56.633 56.048 0.141 0.000 1.433 6 H CB 0.534 30.337 29.762 0.069 0.000 1.432 6 H HN 0.746 nan 8.280 nan 0.000 0.592 7 W N 3.294 124.371 121.300 -0.371 0.000 3.118 7 W HA 0.564 5.225 4.660 0.001 0.000 0.328 7 W C -1.324 175.055 176.519 -0.234 0.000 1.239 7 W CA -0.940 56.302 57.345 -0.172 0.000 1.176 7 W CB 0.823 30.057 29.460 -0.376 0.000 1.433 7 W HN 0.794 nan 8.180 nan 0.000 0.562 8 G N 0.194 109.199 108.800 0.341 0.000 2.815 8 G HA2 0.512 4.473 3.960 0.002 0.000 0.305 8 G HA3 0.512 4.473 3.960 0.002 0.000 0.305 8 G C -1.844 173.185 174.900 0.215 0.000 1.277 8 G CA -0.566 44.657 45.100 0.205 0.000 0.795 8 G HN 0.471 nan 8.290 nan 0.000 0.528 9 Y N 0.070 120.595 120.300 0.374 0.000 2.453 9 Y HA 0.341 4.892 4.550 0.001 0.000 0.247 9 Y C 1.435 177.432 175.900 0.161 0.000 1.124 9 Y CA 0.404 58.676 58.100 0.287 0.000 1.243 9 Y CB 1.139 39.767 38.460 0.280 0.000 1.213 9 Y HN 0.628 nan 8.280 nan 0.000 0.523 10 T N -3.196 111.514 114.554 0.260 0.000 2.865 10 T HA 0.738 5.089 4.350 0.002 0.000 0.294 10 T C 0.584 175.341 174.700 0.095 0.000 1.119 10 T CA -0.346 61.844 62.100 0.150 0.000 1.007 10 T CB 1.845 70.787 68.868 0.124 0.000 1.225 10 T HN 0.476 nan 8.240 nan 0.000 0.515 11 G N 1.141 109.947 108.800 0.009 0.000 2.528 11 G HA2 -0.252 3.709 3.960 0.002 0.000 0.262 11 G HA3 -0.252 3.709 3.960 0.002 0.000 0.262 11 G C 0.245 175.106 174.900 -0.064 0.000 1.200 11 G CA 0.509 45.528 45.100 -0.136 0.000 0.951 11 G HN 1.155 nan 8.290 nan 0.000 0.566 12 H N 0.831 119.965 119.070 0.106 0.000 2.539 12 H HA 0.270 4.827 4.556 0.001 0.000 0.267 12 H C 0.863 176.286 175.328 0.159 0.000 0.982 12 H CA 0.450 56.562 56.048 0.107 0.000 1.146 12 H CB 0.433 30.247 29.762 0.087 0.000 1.382 12 H HN 0.336 nan 8.280 nan 0.000 0.577 13 D N 0.651 121.218 120.400 0.279 0.000 2.440 13 D HA 0.011 4.652 4.640 0.002 0.000 0.216 13 D C 0.523 177.033 176.300 0.350 0.000 1.150 13 D CA 0.107 54.328 54.000 0.367 0.000 0.832 13 D CB 0.520 41.583 40.800 0.439 0.000 0.992 13 D HN 0.307 nan 8.370 nan 0.000 0.502 14 S N 1.015 116.815 115.700 0.166 0.000 2.569 14 S HA 0.050 4.520 4.470 0.002 0.000 0.274 14 S C -1.648 172.700 174.600 -0.420 0.000 1.353 14 S CA -0.757 57.435 58.200 -0.012 0.000 1.023 14 S CB 1.346 64.540 63.200 -0.011 0.000 0.876 14 S HN -0.194 nan 8.310 nan 0.000 0.540 15 P HA -0.216 nan 4.420 nan 0.000 0.217 15 P C 1.336 178.071 177.300 -0.942 0.000 1.148 15 P CA 1.927 63.936 63.100 -1.819 0.000 0.834 15 P CB -0.202 30.765 31.700 -1.222 0.000 0.783 16 E N -1.292 118.636 120.200 -0.453 0.000 2.333 16 E HA -0.080 4.271 4.350 0.002 0.000 0.198 16 E C 1.148 177.678 176.600 -0.117 0.000 1.007 16 E CA 1.206 57.475 56.400 -0.219 0.000 0.845 16 E CB -0.645 28.983 29.700 -0.119 0.000 0.766 16 E HN 0.135 nan 8.360 nan 0.000 0.507 17 S N -0.429 115.212 115.700 -0.098 0.000 2.539 17 S HA 0.055 4.526 4.470 0.002 0.000 0.221 17 S C 0.660 175.402 174.600 0.236 0.000 0.987 17 S CA -0.515 57.729 58.200 0.073 0.000 0.929 17 S CB -0.082 63.191 63.200 0.121 0.000 0.832 17 S HN 0.346 nan 8.310 nan 0.000 0.492 18 W N 2.490 123.831 121.300 0.067 0.000 2.305 18 W HA -0.058 4.604 4.660 0.003 0.000 0.308 18 W C 2.359 178.980 176.519 0.170 0.000 1.226 18 W CA 0.976 58.379 57.345 0.096 0.000 1.253 18 W CB -1.490 27.913 29.460 -0.094 0.000 1.146 18 W HN 0.426 nan 8.180 nan 0.000 0.507 19 G N -0.171 108.823 108.800 0.323 0.000 2.470 19 G HA2 -0.267 3.694 3.960 0.002 0.000 0.220 19 G HA3 -0.267 3.694 3.960 0.002 0.000 0.220 19 G C 1.190 176.189 174.900 0.164 0.000 1.121 19 G CA 1.092 46.326 45.100 0.223 0.000 0.766 19 G HN 0.364 nan 8.290 nan 0.000 0.553 20 N N -0.365 118.428 118.700 0.157 0.000 2.353 20 N HA 0.216 4.957 4.740 0.002 0.000 0.185 20 N C 1.853 177.424 175.510 0.102 0.000 1.098 20 N CA -0.144 52.969 53.050 0.105 0.000 0.872 20 N CB 0.214 38.754 38.487 0.088 0.000 0.970 20 N HN 0.228 nan 8.380 nan 0.000 0.467 21 L N -0.282 121.034 121.223 0.155 0.000 2.044 21 L HA 0.063 4.404 4.340 0.002 0.000 0.205 21 L C 0.547 177.386 176.870 -0.053 0.000 1.075 21 L CA 0.521 55.430 54.840 0.115 0.000 0.747 21 L CB -0.204 42.014 42.059 0.264 0.000 0.903 21 L HN 0.189 nan 8.230 nan 0.000 0.435 22 S N -2.219 113.374 115.700 -0.179 0.000 2.550 22 S HA 0.154 4.625 4.470 0.002 0.000 0.270 22 S C 0.345 174.826 174.600 -0.199 0.000 1.145 22 S CA -0.674 57.343 58.200 -0.305 0.000 0.852 22 S CB 1.707 64.516 63.200 -0.651 0.000 1.119 22 S HN 0.338 nan 8.310 nan 0.000 0.465 23 E N 1.239 121.361 120.200 -0.129 0.000 2.209 23 E HA -0.267 4.084 4.350 0.002 0.000 0.196 23 E C 1.311 177.890 176.600 -0.033 0.000 0.993 23 E CA 1.538 57.906 56.400 -0.054 0.000 0.819 23 E CB -0.515 29.163 29.700 -0.038 0.000 0.745 23 E HN 0.908 nan 8.360 nan 0.000 0.477 24 E N 0.232 120.374 120.200 -0.096 0.000 2.274 24 E HA -0.131 4.220 4.350 0.002 0.000 0.194 24 E C 1.045 177.781 176.600 0.226 0.000 0.996 24 E CA 0.516 56.923 56.400 0.012 0.000 0.840 24 E CB -0.231 29.455 29.700 -0.024 0.000 0.772 24 E HN 0.256 nan 8.360 nan 0.000 0.491 25 F N 1.034 120.963 119.950 -0.035 0.000 2.732 25 F HA 0.312 4.840 4.527 0.001 0.000 0.303 25 F C 1.900 177.699 175.800 -0.002 0.000 1.110 25 F CA -0.608 57.360 58.000 -0.053 0.000 1.355 25 F CB -0.254 38.701 39.000 -0.074 0.000 1.081 25 F HN -0.037 nan 8.300 nan 0.000 0.565 26 R N 0.976 121.579 120.500 0.173 0.000 2.117 26 R HA -0.185 4.156 4.340 0.002 0.000 0.243 26 R C 2.036 178.393 176.300 0.095 0.000 1.143 26 R CA 1.082 57.249 56.100 0.111 0.000 0.968 26 R CB -1.025 29.315 30.300 0.068 0.000 0.863 26 R HN 0.260 nan 8.270 nan 0.000 0.444 27 L N -0.259 121.015 121.223 0.086 0.000 2.265 27 L HA -0.146 4.195 4.340 0.002 0.000 0.215 27 L C 1.761 178.671 176.870 0.066 0.000 1.117 27 L CA 1.343 56.221 54.840 0.064 0.000 0.782 27 L CB -0.537 41.554 42.059 0.053 0.000 0.914 27 L HN 0.280 nan 8.230 nan 0.000 0.441 28 c N -1.246 117.406 118.600 0.087 0.000 2.422 28 c HA -0.114 4.457 4.570 0.002 0.000 0.279 28 c C 2.855 176.996 174.090 0.086 0.000 1.305 28 c CA 1.139 57.533 56.329 0.108 0.000 1.757 28 c CB -1.241 41.386 42.510 0.194 0.000 1.962 28 c HN 0.792 nan 8.230 nan 0.000 0.499 29 S N -0.560 115.187 115.700 0.078 0.000 2.506 29 S HA -0.041 4.430 4.470 0.002 0.000 0.219 29 S C 1.450 176.071 174.600 0.035 0.000 1.031 29 S CA 0.988 59.217 58.200 0.047 0.000 0.911 29 S CB -0.602 62.628 63.200 0.050 0.000 0.812 29 S HN 0.679 nan 8.310 nan 0.000 0.497 30 T N -0.943 113.636 114.554 0.041 0.000 3.022 30 T HA 0.360 4.711 4.350 0.002 0.000 0.250 30 T C 1.079 175.797 174.700 0.030 0.000 1.060 30 T CA 0.292 62.411 62.100 0.032 0.000 1.013 30 T CB -0.402 68.486 68.868 0.034 0.000 0.982 30 T HN 0.410 nan 8.240 nan 0.000 0.508 31 G N 1.132 109.953 108.800 0.035 0.000 2.491 31 G HA2 0.371 4.332 3.960 0.002 0.000 0.238 31 G HA3 0.371 4.332 3.960 0.002 0.000 0.238 31 G C 0.504 175.419 174.900 0.026 0.000 1.277 31 G CA -0.620 44.501 45.100 0.034 0.000 0.851 31 G HN 0.169 nan 8.290 nan 0.000 0.573 32 K N 0.584 121.000 120.400 0.027 0.000 2.374 32 K HA 0.065 4.386 4.320 0.002 0.000 0.202 32 K C 0.254 176.868 176.600 0.023 0.000 1.040 32 K CA 0.063 56.361 56.287 0.019 0.000 1.085 32 K CB 0.690 33.201 32.500 0.018 0.000 0.873 32 K HN 0.526 nan 8.250 nan 0.000 0.539 33 N N 1.276 119.999 118.700 0.038 0.000 2.642 33 N HA 0.079 4.820 4.740 0.002 0.000 0.308 33 N C -0.670 174.879 175.510 0.065 0.000 1.914 33 N CA -0.206 52.877 53.050 0.056 0.000 0.893 33 N CB 0.865 39.398 38.487 0.077 0.000 1.322 33 N HN -0.104 nan 8.380 nan 0.000 0.490 34 Q N 0.155 119.976 119.800 0.034 0.000 2.260 34 Q HA 0.470 4.811 4.340 0.002 0.000 0.238 34 Q C -0.251 175.742 176.000 -0.012 0.000 0.948 34 Q CA 0.055 55.876 55.803 0.031 0.000 0.895 34 Q CB 1.636 30.386 28.738 0.019 0.000 1.218 34 Q HN 0.193 nan 8.270 nan 0.000 0.470 35 S N 1.555 117.246 115.700 -0.016 0.000 2.600 35 S HA 0.638 5.109 4.470 0.002 0.000 0.300 35 S C -2.352 172.199 174.600 -0.082 0.000 1.087 35 S CA -1.119 56.993 58.200 -0.148 0.000 0.965 35 S CB 2.066 65.080 63.200 -0.310 0.000 1.089 35 S HN 0.439 nan 8.310 nan 0.000 0.496 36 P HA 0.512 nan 4.420 nan 0.000 0.282 36 P C -0.962 176.200 177.300 -0.231 0.000 1.287 36 P CA -0.429 62.519 63.100 -0.253 0.000 0.792 36 P CB 0.621 32.227 31.700 -0.156 0.000 1.163 37 V N -3.892 115.845 119.914 -0.296 0.000 3.160 37 V HA 0.628 4.749 4.120 0.002 0.000 0.310 37 V C -0.830 175.109 176.094 -0.258 0.000 1.181 37 V CA -1.095 61.022 62.300 -0.304 0.000 1.047 37 V CB 1.629 33.161 31.823 -0.485 0.000 1.068 37 V HN 0.511 nan 8.190 nan 0.000 0.441 38 N N 1.502 120.071 118.700 -0.217 0.000 2.485 38 N HA 0.435 5.175 4.740 0.002 0.000 0.243 38 N C -0.589 174.791 175.510 -0.216 0.000 0.987 38 N CA -0.606 52.343 53.050 -0.168 0.000 0.940 38 N CB 0.349 38.769 38.487 -0.112 0.000 1.122 38 N HN 0.792 nan 8.380 nan 0.000 0.509 39 I N 3.423 123.839 120.570 -0.256 0.000 2.406 39 I HA 0.024 4.195 4.170 0.002 0.000 0.293 39 I C 1.371 177.369 176.117 -0.197 0.000 1.101 39 I CA 0.039 61.155 61.300 -0.306 0.000 1.334 39 I CB 0.195 37.904 38.000 -0.485 0.000 1.421 39 I HN 0.674 nan 8.210 nan 0.000 0.513 40 T N 1.938 116.404 114.554 -0.146 0.000 3.311 40 T HA 0.115 4.465 4.350 0.002 0.000 0.239 40 T C 0.494 175.162 174.700 -0.054 0.000 0.976 40 T CA -0.391 61.660 62.100 -0.082 0.000 1.283 40 T CB -0.099 68.729 68.868 -0.065 0.000 1.113 40 T HN 0.567 nan 8.240 nan 0.000 0.392 41 E N 2.534 122.701 120.200 -0.055 0.000 2.249 41 E HA 0.535 4.886 4.350 0.002 0.000 0.280 41 E C -0.603 175.985 176.600 -0.021 0.000 1.016 41 E CA -0.865 55.518 56.400 -0.027 0.000 0.830 41 E CB 1.248 30.932 29.700 -0.026 0.000 1.081 41 E HN 0.567 nan 8.360 nan 0.000 0.395 42 T N -0.924 113.639 114.554 0.015 0.000 2.883 42 T HA 0.491 4.842 4.350 0.002 0.000 0.296 42 T C -0.614 174.110 174.700 0.040 0.000 1.117 42 T CA -0.892 61.234 62.100 0.044 0.000 1.006 42 T CB 1.510 70.447 68.868 0.114 0.000 1.191 42 T HN 0.284 nan 8.240 nan 0.000 0.508 43 V N 1.977 121.917 119.914 0.043 0.000 2.398 43 V HA 0.588 4.709 4.120 0.002 0.000 0.286 43 V C 0.529 176.636 176.094 0.022 0.000 1.026 43 V CA -0.710 61.606 62.300 0.027 0.000 0.868 43 V CB 1.620 33.457 31.823 0.024 0.000 0.982 43 V HN 1.123 nan 8.190 nan 0.000 0.443 44 S N 3.917 119.622 115.700 0.009 0.000 2.505 44 S HA 0.646 5.117 4.470 0.002 0.000 0.276 44 S C 0.195 174.783 174.600 -0.020 0.000 1.274 44 S CA 0.239 58.432 58.200 -0.010 0.000 1.053 44 S CB 0.155 63.347 63.200 -0.013 0.000 0.919 44 S HN 1.118 nan 8.310 nan 0.000 0.490 45 G N 3.288 112.064 108.800 -0.040 0.000 2.672 45 G HA2 0.453 4.414 3.960 0.002 0.000 0.292 45 G HA3 0.453 4.414 3.960 0.002 0.000 0.292 45 G C -1.549 173.314 174.900 -0.062 0.000 1.375 45 G CA -0.941 44.135 45.100 -0.039 0.000 0.890 45 G HN 0.652 nan 8.290 nan 0.000 0.476 46 K N 1.486 121.858 120.400 -0.046 0.000 2.142 46 K HA 0.255 4.576 4.320 0.002 0.000 0.250 46 K C -0.050 176.519 176.600 -0.051 0.000 1.148 46 K CA -0.123 56.134 56.287 -0.049 0.000 1.040 46 K CB 0.422 32.905 32.500 -0.030 0.000 1.569 46 K HN 0.217 nan 8.250 nan 0.000 0.361 47 L N 4.055 125.220 121.223 -0.097 0.000 2.417 47 L HA 0.224 4.565 4.340 0.002 0.000 0.268 47 L C -1.304 175.557 176.870 -0.015 0.000 1.158 47 L CA -1.838 52.946 54.840 -0.094 0.000 0.819 47 L CB 0.080 41.948 42.059 -0.318 0.000 1.112 47 L HN 0.375 nan 8.230 nan 0.000 0.458 48 P HA 0.203 nan 4.420 nan 0.000 0.274 48 P C -0.828 176.557 177.300 0.142 0.000 1.231 48 P CA -0.523 62.627 63.100 0.083 0.000 0.790 48 P CB 1.043 32.787 31.700 0.074 0.000 0.951 49 A N 2.930 125.792 122.820 0.070 0.000 2.386 49 A HA 0.397 4.718 4.320 0.002 0.000 0.248 49 A C 0.443 178.026 177.584 -0.003 0.000 1.082 49 A CA -0.545 51.526 52.037 0.056 0.000 0.789 49 A CB -0.186 18.817 19.000 0.005 0.000 1.025 49 A HN 0.539 nan 8.150 nan 0.000 0.490 50 I N 0.764 121.299 120.570 -0.058 0.000 2.385 50 I HA 0.330 4.501 4.170 0.002 0.000 0.294 50 I C 0.146 176.172 176.117 -0.152 0.000 0.988 50 I CA -0.436 60.760 61.300 -0.172 0.000 1.265 50 I CB 1.672 39.498 38.000 -0.290 0.000 1.388 50 I HN 0.629 nan 8.210 nan 0.000 0.480 51 K N 6.694 127.000 120.400 -0.157 0.000 2.449 51 K HA 0.451 4.771 4.320 0.002 0.000 0.257 51 K C -1.079 175.402 176.600 -0.197 0.000 0.989 51 K CA -0.550 55.651 56.287 -0.144 0.000 0.916 51 K CB 1.149 33.594 32.500 -0.092 0.000 1.136 51 K HN 0.442 nan 8.250 nan 0.000 0.439 52 V N 1.615 121.369 119.914 -0.267 0.000 2.427 52 V HA 0.635 4.756 4.120 0.002 0.000 0.286 52 V C -0.652 175.246 176.094 -0.326 0.000 1.034 52 V CA -0.669 61.379 62.300 -0.420 0.000 0.893 52 V CB 1.567 32.973 31.823 -0.696 0.000 0.982 52 V HN 0.789 nan 8.190 nan 0.000 0.452 53 N N 3.697 122.250 118.700 -0.245 0.000 2.762 53 N HA 0.360 5.101 4.740 0.002 0.000 0.252 53 N C -1.582 174.008 175.510 0.133 0.000 1.269 53 N CA -0.325 52.688 53.050 -0.062 0.000 0.799 53 N CB 0.427 38.910 38.487 -0.007 0.000 1.173 53 N HN 0.719 nan 8.380 nan 0.000 0.516 54 Y N 1.135 121.416 120.300 -0.033 0.000 2.419 54 Y HA 0.499 5.051 4.550 0.002 0.000 0.328 54 Y C 0.676 176.576 175.900 -0.000 0.000 1.162 54 Y CA -1.090 57.001 58.100 -0.016 0.000 1.174 54 Y CB 1.336 39.769 38.460 -0.046 0.000 1.228 54 Y HN 0.319 nan 8.280 nan 0.000 0.473 55 K N 1.435 121.952 120.400 0.194 0.000 2.512 55 K HA 0.595 4.915 4.320 0.002 0.000 0.263 55 K C -3.394 173.268 176.600 0.105 0.000 0.966 55 K CA -2.256 54.099 56.287 0.114 0.000 0.851 55 K CB 2.413 34.973 32.500 0.099 0.000 1.395 55 K HN 0.131 nan 8.250 nan 0.000 0.440 56 P HA -0.009 nan 4.420 nan 0.000 0.262 56 P C -0.880 176.473 177.300 0.088 0.000 1.199 56 P CA 0.187 63.317 63.100 0.049 0.000 0.763 56 P CB 0.699 32.418 31.700 0.031 0.000 0.790 57 S N 3.231 118.998 115.700 0.112 0.000 2.632 57 S HA 0.548 5.019 4.470 0.002 0.000 0.289 57 S C 0.013 174.624 174.600 0.019 0.000 1.115 57 S CA -0.859 57.394 58.200 0.088 0.000 0.889 57 S CB 1.239 64.537 63.200 0.164 0.000 1.116 57 S HN 0.293 nan 8.310 nan 0.000 0.486 58 M N 3.265 122.858 119.600 -0.012 0.000 2.319 58 M HA 0.270 4.751 4.480 0.002 0.000 0.343 58 M C -0.194 176.029 176.300 -0.130 0.000 1.364 58 M CA -0.294 54.982 55.300 -0.039 0.000 1.292 58 M CB -0.671 31.919 32.600 -0.015 0.000 1.432 58 M HN 0.605 nan 8.290 nan 0.000 0.448 59 V N 1.364 121.169 119.914 -0.181 0.000 3.096 59 V HA 0.927 5.048 4.120 0.002 0.000 0.319 59 V C -0.773 175.207 176.094 -0.189 0.000 1.103 59 V CA -0.984 61.135 62.300 -0.302 0.000 1.016 59 V CB 2.288 33.814 31.823 -0.495 0.000 1.090 59 V HN 0.796 nan 8.190 nan 0.000 0.449 60 D N 0.124 120.406 120.400 -0.197 0.000 2.757 60 D HA 0.571 5.212 4.640 0.002 0.000 0.249 60 D C -0.667 175.529 176.300 -0.173 0.000 1.168 60 D CA -0.632 53.279 54.000 -0.149 0.000 0.870 60 D CB 1.888 42.624 40.800 -0.107 0.000 1.411 60 D HN 0.495 nan 8.370 nan 0.000 0.525 61 V N 1.555 121.370 119.914 -0.166 0.000 2.649 61 V HA 0.405 4.526 4.120 0.002 0.000 0.292 61 V C 0.316 176.320 176.094 -0.150 0.000 1.055 61 V CA -0.150 62.043 62.300 -0.178 0.000 1.023 61 V CB 1.128 32.849 31.823 -0.171 0.000 0.992 61 V HN 0.750 nan 8.190 nan 0.000 0.480 62 E N 3.330 123.439 120.200 -0.152 0.000 2.331 62 E HA 0.309 4.660 4.350 0.002 0.000 0.275 62 E C -1.374 175.138 176.600 -0.148 0.000 0.895 62 E CA -0.794 55.526 56.400 -0.135 0.000 0.753 62 E CB 1.830 31.463 29.700 -0.112 0.000 1.216 62 E HN 0.642 nan 8.360 nan 0.000 0.434 63 N N 3.103 121.708 118.700 -0.159 0.000 2.511 63 N HA 0.108 4.849 4.740 0.002 0.000 0.249 63 N C -0.601 174.801 175.510 -0.181 0.000 0.971 63 N CA -0.291 52.644 53.050 -0.191 0.000 0.938 63 N CB 0.770 39.129 38.487 -0.212 0.000 1.131 63 N HN 0.580 nan 8.380 nan 0.000 0.505 64 N N 2.772 121.362 118.700 -0.183 0.000 2.280 64 N HA 0.167 4.908 4.740 0.002 0.000 0.192 64 N C 1.103 176.374 175.510 -0.398 0.000 1.109 64 N CA 0.410 53.336 53.050 -0.207 0.000 0.855 64 N CB 0.253 38.675 38.487 -0.109 0.000 0.974 64 N HN 0.630 nan 8.380 nan 0.000 0.482 65 G N -0.159 108.410 108.800 -0.385 0.000 2.217 65 G HA2 -0.308 3.653 3.960 0.002 0.000 0.246 65 G HA3 -0.308 3.653 3.960 0.002 0.000 0.246 65 G C 0.698 175.282 174.900 -0.526 0.000 0.990 65 G CA 0.532 45.339 45.100 -0.487 0.000 0.627 65 G HN 0.532 nan 8.290 nan 0.000 0.522 66 H N -0.617 118.357 119.070 -0.161 0.000 2.788 66 H HA 0.375 4.932 4.556 0.001 0.000 0.262 66 H C 1.233 176.574 175.328 0.021 0.000 0.968 66 H CA 1.456 57.478 56.048 -0.044 0.000 1.218 66 H CB 1.149 30.883 29.762 -0.048 0.000 1.443 66 H HN 0.537 nan 8.280 nan 0.000 0.478 67 T N 0.062 114.631 114.554 0.024 0.000 2.663 67 T HA 0.344 4.695 4.350 0.002 0.000 0.305 67 T C -1.781 172.876 174.700 -0.072 0.000 1.660 67 T CA -0.643 61.476 62.100 0.031 0.000 0.976 67 T CB 0.861 69.794 68.868 0.109 0.000 1.705 67 T HN -0.110 nan 8.240 nan 0.000 0.494 68 I N 3.132 123.735 120.570 0.055 0.000 2.328 68 I HA 0.447 4.618 4.170 0.002 0.000 0.287 68 I C 0.160 176.350 176.117 0.121 0.000 1.012 68 I CA -0.293 61.002 61.300 -0.009 0.000 1.195 68 I CB 0.985 38.929 38.000 -0.093 0.000 1.350 68 I HN 0.663 nan 8.210 nan 0.000 0.464 69 Q N 5.188 124.973 119.800 -0.025 0.000 2.337 69 Q HA 0.565 4.906 4.340 0.002 0.000 0.266 69 Q C -1.523 174.344 176.000 -0.222 0.000 1.023 69 Q CA -0.594 55.160 55.803 -0.081 0.000 0.829 69 Q CB 2.566 31.269 28.738 -0.059 0.000 1.306 69 Q HN 0.460 nan 8.270 nan 0.000 0.449 70 V N 4.909 124.544 119.914 -0.464 0.000 2.333 70 V HA 0.311 4.432 4.120 0.002 0.000 0.274 70 V C -0.389 175.505 176.094 -0.333 0.000 1.028 70 V CA -0.838 61.117 62.300 -0.575 0.000 0.851 70 V CB 1.075 32.181 31.823 -1.195 0.000 1.000 70 V HN 0.743 nan 8.190 nan 0.000 0.456 71 N N 3.758 122.345 118.700 -0.188 0.000 2.479 71 N HA 0.375 5.116 4.740 0.002 0.000 0.285 71 N C -1.166 174.322 175.510 -0.037 0.000 1.075 71 N CA -0.324 52.701 53.050 -0.042 0.000 0.967 71 N CB 1.696 40.153 38.487 -0.052 0.000 1.137 71 N HN 0.505 nan 8.380 nan 0.000 0.472 72 Y N 1.558 121.833 120.300 -0.040 0.000 2.491 72 Y HA 0.301 4.852 4.550 0.002 0.000 0.334 72 Y C -1.331 174.567 175.900 -0.004 0.000 0.969 72 Y CA -1.878 56.218 58.100 -0.006 0.000 1.241 72 Y CB 1.286 39.749 38.460 0.005 0.000 1.105 72 Y HN 0.484 nan 8.280 nan 0.000 0.503 73 P HA -0.096 nan 4.420 nan 0.000 0.222 73 P C -0.388 176.954 177.300 0.069 0.000 1.147 73 P CA 1.349 64.481 63.100 0.053 0.000 0.790 73 P CB 0.574 32.283 31.700 0.014 0.000 0.780 74 E N -1.438 118.822 120.200 0.100 0.000 2.339 74 E HA 0.525 4.876 4.350 0.002 0.000 0.262 74 E C 0.260 176.931 176.600 0.118 0.000 0.934 74 E CA -1.015 55.440 56.400 0.092 0.000 0.802 74 E CB 1.387 31.133 29.700 0.077 0.000 1.275 74 E HN -0.103 nan 8.360 nan 0.000 0.427 75 G N -1.065 107.785 108.800 0.084 0.000 2.510 75 G HA2 0.463 4.424 3.960 0.002 0.000 0.280 75 G HA3 0.463 4.424 3.960 0.002 0.000 0.280 75 G C 0.601 175.552 174.900 0.086 0.000 1.386 75 G CA 0.116 45.260 45.100 0.074 0.000 1.047 75 G HN 0.719 nan 8.290 nan 0.000 0.527 76 G N -1.386 107.459 108.800 0.075 0.000 2.278 76 G HA2 -0.226 3.735 3.960 0.002 0.000 0.210 76 G HA3 -0.226 3.735 3.960 0.002 0.000 0.210 76 G C 0.298 175.260 174.900 0.104 0.000 1.000 76 G CA 0.041 45.191 45.100 0.085 0.000 0.635 76 G HN 0.675 nan 8.290 nan 0.000 0.495 77 N N 2.244 120.998 118.700 0.089 0.000 2.485 77 N HA 0.486 5.227 4.740 0.002 0.000 0.243 77 N C 0.002 175.628 175.510 0.193 0.000 0.987 77 N CA 0.788 53.908 53.050 0.118 0.000 0.940 77 N CB 1.574 39.953 38.487 -0.180 0.000 1.122 77 N HN 0.640 nan 8.380 nan 0.000 0.509 78 T N -0.632 114.096 114.554 0.290 0.000 2.926 78 T HA 0.705 5.056 4.350 0.002 0.000 0.289 78 T C -0.406 174.419 174.700 0.208 0.000 1.054 78 T CA -0.864 61.388 62.100 0.254 0.000 1.015 78 T CB 2.019 70.963 68.868 0.127 0.000 1.167 78 T HN 0.301 nan 8.240 nan 0.000 0.526 79 L N 0.687 121.997 121.223 0.145 0.000 2.470 79 L HA 0.644 4.985 4.340 0.002 0.000 0.268 79 L C -1.185 175.689 176.870 0.007 0.000 0.964 79 L CA -0.359 54.451 54.840 -0.050 0.000 0.839 79 L CB 2.174 44.078 42.059 -0.258 0.000 1.276 79 L HN 0.898 nan 8.230 nan 0.000 0.403 80 T N 3.981 118.509 114.554 -0.043 0.000 2.797 80 T HA 0.563 4.914 4.350 0.002 0.000 0.279 80 T C -1.158 173.521 174.700 -0.036 0.000 0.991 80 T CA -0.346 61.754 62.100 0.001 0.000 0.979 80 T CB 1.786 70.643 68.868 -0.018 0.000 0.943 80 T HN 0.378 nan 8.240 nan 0.000 0.444 81 V N 5.303 125.231 119.914 0.022 0.000 2.610 81 V HA 0.494 4.614 4.120 0.002 0.000 0.298 81 V C 0.025 176.142 176.094 0.039 0.000 1.067 81 V CA -0.569 61.720 62.300 -0.019 0.000 0.894 81 V CB 1.133 32.878 31.823 -0.130 0.000 1.015 81 V HN 1.096 nan 8.190 nan 0.000 0.432 82 N N 4.568 123.281 118.700 0.022 0.000 2.758 82 N HA -0.192 4.549 4.740 0.002 0.000 0.248 82 N C 1.044 176.568 175.510 0.023 0.000 1.076 82 N CA 1.096 54.163 53.050 0.028 0.000 0.696 82 N CB -0.777 37.734 38.487 0.041 0.000 0.979 82 N HN 1.918 nan 8.380 nan 0.000 0.550 83 G N -0.658 108.148 108.800 0.011 0.000 2.253 83 G HA2 -0.337 3.624 3.960 0.002 0.000 0.251 83 G HA3 -0.337 3.624 3.960 0.002 0.000 0.251 83 G C 0.132 175.024 174.900 -0.014 0.000 0.998 83 G CA 0.772 45.870 45.100 -0.002 0.000 0.621 83 G HN 0.487 nan 8.290 nan 0.000 0.524 84 R N 1.007 121.509 120.500 0.003 0.000 2.312 84 R HA 0.653 4.994 4.340 0.002 0.000 0.311 84 R C -0.068 176.190 176.300 -0.070 0.000 1.004 84 R CA 0.056 56.114 56.100 -0.071 0.000 0.902 84 R CB 1.278 31.520 30.300 -0.096 0.000 1.073 84 R HN 0.122 nan 8.270 nan 0.000 0.457 85 T N 3.650 118.097 114.554 -0.178 0.000 2.767 85 T HA 0.410 4.760 4.350 0.002 0.000 0.284 85 T C -0.842 173.719 174.700 -0.232 0.000 0.973 85 T CA -0.266 61.775 62.100 -0.098 0.000 0.996 85 T CB 0.267 69.099 68.868 -0.060 0.000 0.927 85 T HN 0.259 nan 8.240 nan 0.000 0.456 86 Y N 1.113 121.404 120.300 -0.015 0.000 2.393 86 Y HA 0.442 4.993 4.550 0.001 0.000 0.341 86 Y C 0.878 176.855 175.900 0.128 0.000 0.988 86 Y CA -0.962 57.156 58.100 0.030 0.000 1.078 86 Y CB 1.639 40.081 38.460 -0.030 0.000 1.203 86 Y HN 0.459 nan 8.280 nan 0.000 0.453 87 T N 4.572 119.270 114.554 0.239 0.000 2.767 87 T HA 0.269 4.620 4.350 0.002 0.000 0.284 87 T C -0.626 174.128 174.700 0.090 0.000 0.973 87 T CA -0.587 61.609 62.100 0.159 0.000 0.996 87 T CB 0.586 69.498 68.868 0.072 0.000 0.927 87 T HN 0.402 nan 8.240 nan 0.000 0.456 88 L N 4.531 125.711 121.223 -0.072 0.000 2.477 88 L HA 0.227 4.568 4.340 0.002 0.000 0.272 88 L C 1.125 177.814 176.870 -0.301 0.000 1.157 88 L CA 0.620 55.186 54.840 -0.458 0.000 0.889 88 L CB 0.197 41.819 42.059 -0.728 0.000 1.158 88 L HN 0.459 nan 8.230 nan 0.000 0.473 89 K N 3.047 123.332 120.400 -0.191 0.000 2.276 89 K HA 0.154 4.475 4.320 0.002 0.000 0.198 89 K C -0.103 176.511 176.600 0.024 0.000 1.052 89 K CA 0.548 56.810 56.287 -0.041 0.000 0.984 89 K CB 0.364 32.864 32.500 0.001 0.000 0.836 89 K HN 0.884 nan 8.250 nan 0.000 0.490 90 Q N -0.857 118.933 119.800 -0.016 0.000 2.829 90 Q HA 0.434 4.775 4.340 0.002 0.000 0.296 90 Q C -1.216 174.826 176.000 0.070 0.000 0.893 90 Q CA -1.097 54.747 55.803 0.068 0.000 0.772 90 Q CB 0.662 29.433 28.738 0.054 0.000 1.489 90 Q HN -0.024 nan 8.270 nan 0.000 0.420 91 F N -1.040 118.867 119.950 -0.072 0.000 2.591 91 F HA 0.909 5.437 4.527 0.002 0.000 0.309 91 F C -0.966 174.625 175.800 -0.348 0.000 1.098 91 F CA -0.565 57.202 58.000 -0.387 0.000 0.937 91 F CB 1.857 40.409 39.000 -0.746 0.000 1.250 91 F HN 0.882 nan 8.300 nan 0.000 0.447 92 H N 0.136 119.010 119.070 -0.327 0.000 2.959 92 H HA 0.694 5.250 4.556 0.001 0.000 0.296 92 H C -2.105 172.792 175.328 -0.717 0.000 1.421 92 H CA -1.202 54.615 56.048 -0.385 0.000 1.206 92 H CB 1.966 31.649 29.762 -0.132 0.000 1.891 92 H HN 0.651 nan 8.280 nan 0.000 0.573 93 F N -0.427 119.543 119.950 0.034 0.000 2.603 93 F HA 0.487 5.015 4.527 0.001 0.000 0.317 93 F C -0.069 175.438 175.800 -0.489 0.000 1.066 93 F CA -0.702 57.157 58.000 -0.234 0.000 0.941 93 F CB 2.057 40.854 39.000 -0.338 0.000 1.291 93 F HN 0.410 nan 8.300 nan 0.000 0.472 94 H N 0.773 119.811 119.070 -0.054 0.000 2.782 94 H HA 0.614 5.171 4.556 0.002 0.000 0.347 94 H C -1.505 173.745 175.328 -0.130 0.000 1.038 94 H CA -0.623 55.405 56.048 -0.033 0.000 1.255 94 H CB 2.342 32.116 29.762 0.021 0.000 1.623 94 H HN 0.324 nan 8.280 nan 0.000 0.525 95 V N 6.117 126.039 119.914 0.013 0.000 2.447 95 V HA 0.222 4.343 4.120 0.002 0.000 0.292 95 V C -2.027 174.132 176.094 0.108 0.000 1.021 95 V CA -1.344 60.971 62.300 0.025 0.000 0.850 95 V CB 2.258 34.082 31.823 0.001 0.000 1.005 95 V HN 0.593 nan 8.190 nan 0.000 0.426 96 P HA 0.257 nan 4.420 nan 0.000 0.312 96 P C 0.061 177.442 177.300 0.135 0.000 1.308 96 P CA -0.260 62.901 63.100 0.101 0.000 0.743 96 P CB 0.671 32.423 31.700 0.088 0.000 1.364 97 S N -1.433 114.366 115.700 0.165 0.000 2.584 97 S HA 0.053 4.524 4.470 0.002 0.000 0.270 97 S C 1.027 175.704 174.600 0.127 0.000 1.346 97 S CA -0.068 58.239 58.200 0.177 0.000 1.018 97 S CB 0.178 63.518 63.200 0.233 0.000 0.899 97 S HN 0.425 nan 8.310 nan 0.000 0.542 98 E N 0.935 121.194 120.200 0.097 0.000 2.110 98 E HA 0.071 4.422 4.350 0.002 0.000 0.193 98 E C 0.151 176.772 176.600 0.034 0.000 0.950 98 E CA 0.048 56.476 56.400 0.046 0.000 0.840 98 E CB -0.042 29.653 29.700 -0.008 0.000 0.809 98 E HN 0.618 nan 8.360 nan 0.000 0.465 99 N N 1.956 120.687 118.700 0.052 0.000 2.503 99 N HA 0.113 4.854 4.740 0.002 0.000 0.267 99 N C -0.438 175.103 175.510 0.051 0.000 1.214 99 N CA 0.422 53.472 53.050 -0.001 0.000 0.959 99 N CB 1.153 39.648 38.487 0.013 0.000 1.142 99 N HN 0.109 nan 8.380 nan 0.000 0.455 100 Q N 0.793 120.599 119.800 0.010 0.000 2.394 100 Q HA 0.537 4.877 4.340 0.002 0.000 0.273 100 Q C -0.761 175.257 176.000 0.031 0.000 1.089 100 Q CA -0.720 55.128 55.803 0.075 0.000 0.812 100 Q CB 2.415 31.168 28.738 0.024 0.000 1.353 100 Q HN 0.399 nan 8.270 nan 0.000 0.438 101 I N 2.534 123.188 120.570 0.141 0.000 2.354 101 I HA 0.185 4.356 4.170 0.002 0.000 0.286 101 I C -0.036 176.115 176.117 0.056 0.000 1.007 101 I CA -0.318 61.027 61.300 0.076 0.000 1.167 101 I CB 0.753 38.894 38.000 0.234 0.000 1.320 101 I HN 0.778 nan 8.210 nan 0.000 0.458 102 K N 4.510 124.904 120.400 -0.010 0.000 3.071 102 K HA -0.235 4.086 4.320 0.002 0.000 0.265 102 K C 1.017 177.608 176.600 -0.015 0.000 1.060 102 K CA 0.614 56.896 56.287 -0.009 0.000 0.767 102 K CB -1.450 31.063 32.500 0.021 0.000 1.241 102 K HN 1.159 nan 8.250 nan 0.000 0.486 103 G N 0.289 109.075 108.800 -0.024 0.000 2.205 103 G HA2 -0.395 3.566 3.960 0.002 0.000 0.261 103 G HA3 -0.395 3.566 3.960 0.002 0.000 0.261 103 G C 0.058 174.935 174.900 -0.039 0.000 0.980 103 G CA 0.502 45.584 45.100 -0.031 0.000 0.632 103 G HN 0.456 nan 8.290 nan 0.000 0.533 104 R N 1.374 121.847 120.500 -0.044 0.000 2.216 104 R HA 0.480 4.821 4.340 0.002 0.000 0.332 104 R C -0.377 175.850 176.300 -0.121 0.000 1.056 104 R CA 0.101 56.117 56.100 -0.140 0.000 0.901 104 R CB 0.259 30.405 30.300 -0.257 0.000 1.039 104 R HN 0.114 nan 8.270 nan 0.000 0.456 105 T N 5.220 119.697 114.554 -0.128 0.000 2.856 105 T HA 0.297 4.648 4.350 0.002 0.000 0.292 105 T C -0.544 174.073 174.700 -0.139 0.000 0.980 105 T CA 0.021 62.111 62.100 -0.016 0.000 1.091 105 T CB 0.349 69.217 68.868 0.001 0.000 0.936 105 T HN 0.291 nan 8.240 nan 0.000 0.503 106 F N 2.907 122.844 119.950 -0.022 0.000 2.440 106 F HA 0.378 4.906 4.527 0.002 0.000 0.328 106 F C -1.404 174.411 175.800 0.025 0.000 1.070 106 F CA -2.382 55.607 58.000 -0.018 0.000 1.011 106 F CB 0.947 39.925 39.000 -0.036 0.000 1.226 106 F HN 0.387 nan 8.300 nan 0.000 0.491 107 P HA -0.134 nan 4.420 nan 0.000 0.216 107 P C -0.175 177.197 177.300 0.119 0.000 1.150 107 P CA 1.582 64.757 63.100 0.124 0.000 0.837 107 P CB 0.379 32.145 31.700 0.109 0.000 0.786 108 M N -2.100 117.616 119.600 0.193 0.000 2.644 108 M HA 0.363 4.844 4.480 0.002 0.000 0.273 108 M C -1.860 174.649 176.300 0.349 0.000 1.253 108 M CA -0.723 54.658 55.300 0.134 0.000 0.852 108 M CB 2.913 35.428 32.600 -0.142 0.000 1.708 108 M HN -0.379 nan 8.290 nan 0.000 0.471 109 E N 1.584 121.964 120.200 0.300 0.000 2.304 109 E HA 0.731 5.082 4.350 0.002 0.000 0.277 109 E C -2.135 174.602 176.600 0.229 0.000 0.898 109 E CA -0.677 55.915 56.400 0.319 0.000 0.764 109 E CB 2.232 32.044 29.700 0.187 0.000 1.216 109 E HN 0.782 nan 8.360 nan 0.000 0.419 110 A N 3.903 126.886 122.820 0.271 0.000 2.324 110 A HA 0.568 4.889 4.320 0.002 0.000 0.330 110 A C -1.328 176.180 177.584 -0.126 0.000 1.165 110 A CA -0.478 51.483 52.037 -0.127 0.000 0.813 110 A CB 0.654 19.633 19.000 -0.034 0.000 1.197 110 A HN 0.758 nan 8.150 nan 0.000 0.484 111 H N 0.768 119.562 119.070 -0.459 0.000 2.646 111 H HA 0.406 4.963 4.556 0.001 0.000 0.328 111 H C -1.637 173.374 175.328 -0.528 0.000 0.998 111 H CA -0.375 55.458 56.048 -0.358 0.000 1.225 111 H CB 1.312 30.845 29.762 -0.381 0.000 1.457 111 H HN 0.559 nan 8.280 nan 0.000 0.505 112 F N 3.122 123.071 119.950 -0.002 0.000 2.334 112 F HA 0.197 4.724 4.527 0.001 0.000 0.367 112 F C 0.038 175.818 175.800 -0.032 0.000 1.115 112 F CA -0.780 57.213 58.000 -0.012 0.000 1.116 112 F CB 0.796 39.836 39.000 0.066 0.000 1.230 112 F HN 0.232 nan 8.300 nan 0.000 0.484 113 V N 4.280 124.194 119.914 -0.001 0.000 2.432 113 V HA 0.256 4.377 4.120 0.002 0.000 0.271 113 V C -0.264 175.774 176.094 -0.094 0.000 1.046 113 V CA -0.503 61.793 62.300 -0.007 0.000 0.945 113 V CB 0.208 32.050 31.823 0.030 0.000 0.992 113 V HN 0.632 nan 8.190 nan 0.000 0.471 114 H N 4.048 123.099 119.070 -0.032 0.000 2.710 114 H HA 0.830 5.387 4.556 0.002 0.000 0.361 114 H C -0.678 174.699 175.328 0.082 0.000 1.175 114 H CA -0.843 55.224 56.048 0.033 0.000 1.206 114 H CB 1.707 31.496 29.762 0.044 0.000 1.750 114 H HN 0.477 nan 8.280 nan 0.000 0.553 115 L N 1.893 123.281 121.223 0.274 0.000 2.464 115 L HA 0.271 4.612 4.340 0.002 0.000 0.266 115 L C -0.708 176.245 176.870 0.138 0.000 0.965 115 L CA -1.038 53.921 54.840 0.199 0.000 0.833 115 L CB 1.926 44.041 42.059 0.093 0.000 1.296 115 L HN 0.776 nan 8.230 nan 0.000 0.405 116 D N 0.910 121.321 120.400 0.019 0.000 2.478 116 D HA 0.093 4.734 4.640 0.002 0.000 0.274 116 D C 0.710 176.935 176.300 -0.125 0.000 1.234 116 D CA -0.312 53.533 54.000 -0.258 0.000 1.069 116 D CB 0.719 41.122 40.800 -0.662 0.000 1.113 116 D HN 0.456 nan 8.370 nan 0.000 0.571 117 E N -0.929 119.182 120.200 -0.148 0.000 2.110 117 E HA -0.104 4.247 4.350 0.002 0.000 0.193 117 E C 1.048 177.615 176.600 -0.055 0.000 0.988 117 E CA 1.082 57.433 56.400 -0.081 0.000 0.804 117 E CB -0.218 29.433 29.700 -0.081 0.000 0.745 117 E HN 0.353 nan 8.360 nan 0.000 0.458 118 N N 0.721 119.383 118.700 -0.064 0.000 2.370 118 N HA 0.027 4.768 4.740 0.002 0.000 0.198 118 N C -0.436 175.066 175.510 -0.012 0.000 1.156 118 N CA 0.249 53.280 53.050 -0.033 0.000 0.839 118 N CB 0.408 38.875 38.487 -0.032 0.000 0.989 118 N HN 0.123 nan 8.380 nan 0.000 0.468 119 K N -0.251 120.144 120.400 -0.009 0.000 3.281 119 K HA -0.152 4.169 4.320 0.002 0.000 0.295 119 K C -0.630 175.991 176.600 0.036 0.000 1.233 119 K CA 0.528 56.825 56.287 0.016 0.000 0.866 119 K CB -0.989 31.520 32.500 0.015 0.000 1.265 119 K HN 0.257 nan 8.250 nan 0.000 0.482 120 Q N 0.972 120.801 119.800 0.047 0.000 2.295 120 Q HA 0.183 4.524 4.340 0.002 0.000 0.259 120 Q C -2.189 173.902 176.000 0.152 0.000 0.976 120 Q CA -1.541 54.315 55.803 0.088 0.000 0.923 120 Q CB 0.953 29.753 28.738 0.102 0.000 1.185 120 Q HN 0.146 nan 8.270 nan 0.000 0.410 121 P HA 0.274 nan 4.420 nan 0.000 0.279 121 P C -0.854 176.399 177.300 -0.078 0.000 1.239 121 P CA -0.415 62.705 63.100 0.033 0.000 0.789 121 P CB 1.113 32.804 31.700 -0.016 0.000 0.933 122 L N 3.281 124.404 121.223 -0.168 0.000 2.438 122 L HA 0.492 4.833 4.340 0.002 0.000 0.270 122 L C -1.424 175.211 176.870 -0.391 0.000 0.972 122 L CA -0.854 53.732 54.840 -0.423 0.000 0.831 122 L CB 2.123 43.689 42.059 -0.822 0.000 1.273 122 L HN 0.035 nan 8.230 nan 0.000 0.405 123 V N 5.408 124.941 119.914 -0.635 0.000 2.417 123 V HA 0.409 4.530 4.120 0.002 0.000 0.291 123 V C -0.373 175.454 176.094 -0.444 0.000 1.024 123 V CA -0.539 61.376 62.300 -0.642 0.000 0.861 123 V CB 1.664 32.648 31.823 -1.397 0.000 0.985 123 V HN 0.598 nan 8.190 nan 0.000 0.436 124 L N 5.371 126.529 121.223 -0.109 0.000 2.275 124 L HA 0.848 5.189 4.340 0.002 0.000 0.288 124 L C 0.241 177.245 176.870 0.224 0.000 1.046 124 L CA 0.035 54.871 54.840 -0.007 0.000 0.805 124 L CB 1.036 43.089 42.059 -0.011 0.000 1.193 124 L HN 0.744 nan 8.230 nan 0.000 0.426 125 A N 5.112 128.081 122.820 0.248 0.000 2.330 125 A HA 0.799 5.120 4.320 0.002 0.000 0.327 125 A C -1.219 176.535 177.584 0.283 0.000 1.155 125 A CA -0.551 51.725 52.037 0.400 0.000 0.803 125 A CB 1.362 20.689 19.000 0.545 0.000 1.208 125 A HN 0.514 nan 8.150 nan 0.000 0.477 126 V N 3.611 123.687 119.914 0.271 0.000 2.487 126 V HA 0.388 4.509 4.120 0.002 0.000 0.298 126 V C -0.333 175.731 176.094 -0.050 0.000 1.028 126 V CA -0.293 62.049 62.300 0.070 0.000 0.860 126 V CB 1.320 33.164 31.823 0.035 0.000 0.991 126 V HN 0.794 nan 8.190 nan 0.000 0.427 127 L N 4.834 125.960 121.223 -0.161 0.000 2.322 127 L HA 0.581 4.922 4.340 0.002 0.000 0.279 127 L C -1.146 175.545 176.870 -0.298 0.000 1.036 127 L CA -0.566 54.099 54.840 -0.291 0.000 0.807 127 L CB 1.292 42.850 42.059 -0.835 0.000 1.226 127 L HN 0.528 nan 8.230 nan 0.000 0.433 128 Y N 0.889 121.202 120.300 0.021 0.000 2.352 128 Y HA 0.356 4.906 4.550 0.001 0.000 0.339 128 Y C 0.135 176.191 175.900 0.261 0.000 0.992 128 Y CA -0.751 57.432 58.100 0.139 0.000 1.100 128 Y CB 1.382 39.901 38.460 0.097 0.000 1.192 128 Y HN 0.496 nan 8.280 nan 0.000 0.458 129 E N 1.501 121.945 120.200 0.408 0.000 2.283 129 E HA 0.604 4.955 4.350 0.002 0.000 0.271 129 E C -0.632 176.117 176.600 0.247 0.000 1.031 129 E CA -0.921 55.675 56.400 0.327 0.000 0.868 129 E CB 1.224 31.110 29.700 0.310 0.000 1.094 129 E HN 0.735 nan 8.360 nan 0.000 0.401 130 A N 1.774 124.681 122.820 0.145 0.000 2.454 130 A HA 0.543 4.864 4.320 0.002 0.000 0.260 130 A C 0.433 178.069 177.584 0.087 0.000 1.106 130 A CA 0.804 52.900 52.037 0.098 0.000 0.780 130 A CB 0.204 19.232 19.000 0.046 0.000 1.044 130 A HN 0.712 nan 8.150 nan 0.000 0.498 131 G N 1.356 110.201 108.800 0.075 0.000 2.485 131 G HA2 0.330 4.291 3.960 0.002 0.000 0.182 131 G HA3 0.330 4.291 3.960 0.002 0.000 0.182 131 G C -0.443 174.443 174.900 -0.023 0.000 1.172 131 G CA -0.256 44.853 45.100 0.015 0.000 0.996 131 G HN 0.833 nan 8.290 nan 0.000 0.496 132 K N 0.564 120.878 120.400 -0.142 0.000 2.440 132 K HA 0.363 4.684 4.320 0.002 0.000 0.270 132 K C 0.199 176.802 176.600 0.005 0.000 0.980 132 K CA 0.283 56.486 56.287 -0.139 0.000 0.953 132 K CB 0.062 32.398 32.500 -0.274 0.000 0.925 132 K HN 0.405 nan 8.250 nan 0.000 0.497 133 T N 2.925 117.496 114.554 0.027 0.000 2.940 133 T HA -0.051 4.300 4.350 0.002 0.000 0.309 133 T C 0.191 174.970 174.700 0.132 0.000 1.056 133 T CA -0.166 61.963 62.100 0.049 0.000 1.137 133 T CB 0.227 69.100 68.868 0.008 0.000 0.976 133 T HN 0.514 nan 8.240 nan 0.000 0.547 134 N N 1.474 120.204 118.700 0.051 0.000 2.485 134 N HA 0.188 4.929 4.740 0.002 0.000 0.243 134 N C 1.163 176.658 175.510 -0.024 0.000 0.987 134 N CA -0.257 52.805 53.050 0.020 0.000 0.940 134 N CB 1.274 39.693 38.487 -0.114 0.000 1.122 134 N HN 0.784 nan 8.380 nan 0.000 0.509 135 G N 2.953 111.778 108.800 0.041 0.000 2.511 135 G HA2 -0.135 3.826 3.960 0.002 0.000 0.217 135 G HA3 -0.135 3.826 3.960 0.002 0.000 0.217 135 G C 1.437 176.380 174.900 0.072 0.000 1.133 135 G CA 0.204 45.332 45.100 0.047 0.000 0.792 135 G HN 0.563 nan 8.290 nan 0.000 0.539 136 R N -0.470 120.079 120.500 0.082 0.000 2.189 136 R HA 0.182 4.523 4.340 0.002 0.000 0.223 136 R C 1.884 178.317 176.300 0.221 0.000 1.092 136 R CA 0.417 56.608 56.100 0.152 0.000 0.989 136 R CB -0.149 30.232 30.300 0.135 0.000 0.876 136 R HN 0.326 nan 8.270 nan 0.000 0.457 137 L N 0.258 121.533 121.223 0.086 0.000 2.585 137 L HA 0.042 4.383 4.340 0.002 0.000 0.226 137 L C 2.139 179.065 176.870 0.093 0.000 1.113 137 L CA 0.118 54.986 54.840 0.047 0.000 0.876 137 L CB 0.082 41.927 42.059 -0.357 0.000 1.072 137 L HN 0.212 nan 8.230 nan 0.000 0.468 138 S N -1.185 114.562 115.700 0.079 0.000 2.370 138 S HA -0.249 4.222 4.470 0.002 0.000 0.226 138 S C 2.170 176.872 174.600 0.169 0.000 1.033 138 S CA 1.598 59.870 58.200 0.120 0.000 1.011 138 S CB -0.511 62.739 63.200 0.083 0.000 0.852 138 S HN 0.354 nan 8.310 nan 0.000 0.457 139 S N 0.744 116.547 115.700 0.171 0.000 2.400 139 S HA -0.035 4.436 4.470 0.002 0.000 0.232 139 S C 1.671 176.327 174.600 0.093 0.000 1.025 139 S CA 1.287 59.577 58.200 0.150 0.000 0.993 139 S CB -0.486 62.851 63.200 0.228 0.000 0.808 139 S HN 0.537 nan 8.310 nan 0.000 0.478 140 I N -0.720 119.920 120.570 0.116 0.000 2.731 140 I HA 0.075 4.246 4.170 0.002 0.000 0.260 140 I C 2.119 178.306 176.117 0.117 0.000 1.138 140 I CA 0.283 61.621 61.300 0.064 0.000 1.461 140 I CB -1.442 36.611 38.000 0.088 0.000 1.128 140 I HN 0.486 nan 8.210 nan 0.000 0.438 141 W N 2.112 123.370 121.300 -0.070 0.000 2.363 141 W HA -0.195 4.466 4.660 0.001 0.000 0.296 141 W C 1.952 178.441 176.519 -0.050 0.000 1.212 141 W CA 0.817 58.120 57.345 -0.070 0.000 1.260 141 W CB -0.198 29.220 29.460 -0.070 0.000 1.131 141 W HN 0.246 nan 8.180 nan 0.000 0.530 142 N N 0.253 119.049 118.700 0.160 0.000 2.453 142 N HA -0.122 4.619 4.740 0.002 0.000 0.183 142 N C 1.399 176.913 175.510 0.008 0.000 1.041 142 N CA 1.537 54.632 53.050 0.075 0.000 0.900 142 N CB -0.433 38.101 38.487 0.078 0.000 0.961 142 N HN 0.191 nan 8.380 nan 0.000 0.443 143 V N -2.641 117.261 119.914 -0.021 0.000 3.528 143 V HA 0.321 4.442 4.120 0.002 0.000 0.294 143 V C 0.747 176.776 176.094 -0.108 0.000 1.404 143 V CA -0.381 61.886 62.300 -0.055 0.000 1.065 143 V CB -0.460 31.335 31.823 -0.047 0.000 0.904 143 V HN 0.045 nan 8.190 nan 0.000 0.435 144 M N 3.374 122.879 119.600 -0.158 0.000 2.408 144 M HA 0.215 4.696 4.480 0.002 0.000 0.363 144 M C -2.280 173.891 176.300 -0.215 0.000 1.636 144 M CA -0.731 54.418 55.300 -0.251 0.000 1.029 144 M CB 0.354 32.702 32.600 -0.420 0.000 2.068 144 M HN 0.109 nan 8.290 nan 0.000 0.466 145 P HA -0.006 nan 4.420 nan 0.000 0.265 145 P C 0.256 177.439 177.300 -0.196 0.000 1.222 145 P CA 0.034 63.031 63.100 -0.171 0.000 0.767 145 P CB 0.493 32.097 31.700 -0.161 0.000 0.801 146 M N 0.943 120.445 119.600 -0.164 0.000 2.557 146 M HA 0.018 4.499 4.480 0.002 0.000 0.259 146 M C 0.934 177.141 176.300 -0.156 0.000 1.086 146 M CA 0.989 56.189 55.300 -0.165 0.000 1.096 146 M CB -1.360 31.164 32.600 -0.126 0.000 1.424 146 M HN 0.315 nan 8.290 nan 0.000 0.488 147 T N -2.965 111.502 114.554 -0.144 0.000 2.887 147 T HA 0.743 5.094 4.350 0.002 0.000 0.292 147 T C -0.278 174.336 174.700 -0.143 0.000 1.087 147 T CA -0.989 61.031 62.100 -0.133 0.000 1.009 147 T CB 2.064 70.870 68.868 -0.103 0.000 1.203 147 T HN 0.138 nan 8.240 nan 0.000 0.518 148 A N 0.503 123.240 122.820 -0.140 0.000 2.513 148 A HA 0.598 4.919 4.320 0.002 0.000 0.274 148 A C 0.899 178.412 177.584 -0.119 0.000 1.115 148 A CA 0.479 52.430 52.037 -0.144 0.000 0.792 148 A CB -1.428 17.486 19.000 -0.144 0.000 1.053 148 A HN 1.728 nan 8.150 nan 0.000 0.515 149 G N 1.486 110.213 108.800 -0.122 0.000 2.368 149 G HA2 0.449 4.410 3.960 0.002 0.000 0.293 149 G HA3 0.449 4.410 3.960 0.002 0.000 0.293 149 G C -1.211 173.626 174.900 -0.105 0.000 1.467 149 G CA -0.646 44.393 45.100 -0.101 0.000 0.804 149 G HN 0.783 nan 8.290 nan 0.000 0.535 150 K N -0.585 119.762 120.400 -0.089 0.000 2.164 150 K HA 0.735 5.056 4.320 0.002 0.000 0.258 150 K C -0.550 176.000 176.600 -0.083 0.000 0.951 150 K CA -0.718 55.515 56.287 -0.090 0.000 0.844 150 K CB 1.953 34.406 32.500 -0.077 0.000 1.099 150 K HN 1.056 nan 8.250 nan 0.000 0.435 151 V N 0.759 120.619 119.914 -0.091 0.000 2.483 151 V HA 0.439 4.560 4.120 0.002 0.000 0.297 151 V C -0.733 175.313 176.094 -0.079 0.000 1.027 151 V CA -1.141 61.111 62.300 -0.080 0.000 0.855 151 V CB 1.162 32.936 31.823 -0.082 0.000 0.995 151 V HN 0.768 nan 8.190 nan 0.000 0.424 152 K N 3.956 124.318 120.400 -0.063 0.000 2.416 152 K HA 0.418 4.738 4.320 0.002 0.000 0.283 152 K C -0.608 175.961 176.600 -0.052 0.000 1.037 152 K CA -0.226 56.026 56.287 -0.058 0.000 0.995 152 K CB 0.865 33.339 32.500 -0.043 0.000 0.938 152 K HN 0.836 nan 8.250 nan 0.000 0.475 153 L N 5.492 126.681 121.223 -0.058 0.000 2.319 153 L HA 0.199 4.540 4.340 0.002 0.000 0.280 153 L C 0.701 177.563 176.870 -0.013 0.000 1.099 153 L CA 0.563 55.381 54.840 -0.037 0.000 0.828 153 L CB 0.627 42.660 42.059 -0.043 0.000 1.150 153 L HN 0.797 nan 8.230 nan 0.000 0.442 154 N N 2.282 120.983 118.700 0.001 0.000 2.216 154 N HA -0.063 4.678 4.740 0.002 0.000 0.183 154 N C -0.089 175.436 175.510 0.025 0.000 1.017 154 N CA 0.715 53.771 53.050 0.009 0.000 0.861 154 N CB 0.163 38.656 38.487 0.010 0.000 0.986 154 N HN 0.611 nan 8.380 nan 0.000 0.428 155 Q N 1.319 121.145 119.800 0.044 0.000 2.222 155 Q HA 0.355 4.696 4.340 0.002 0.000 0.252 155 Q C -2.278 173.776 176.000 0.090 0.000 0.926 155 Q CA -1.901 53.941 55.803 0.066 0.000 0.899 155 Q CB 1.184 29.971 28.738 0.082 0.000 1.250 155 Q HN 0.170 nan 8.270 nan 0.000 0.441 156 P HA 0.102 nan 4.420 nan 0.000 0.271 156 P C -0.878 176.526 177.300 0.174 0.000 1.220 156 P CA -0.114 63.047 63.100 0.101 0.000 0.768 156 P CB 0.283 32.023 31.700 0.067 0.000 0.848 157 F N 3.238 123.209 119.950 0.035 0.000 2.404 157 F HA 0.314 4.841 4.527 -0.000 0.000 0.339 157 F C 0.071 175.960 175.800 0.149 0.000 1.105 157 F CA -0.590 57.468 58.000 0.096 0.000 1.087 157 F CB 1.063 40.132 39.000 0.114 0.000 1.143 157 F HN 0.181 nan 8.300 nan 0.000 0.491 158 D N 4.491 124.475 120.400 -0.693 0.000 2.460 158 D HA 0.398 5.039 4.640 0.002 0.000 0.232 158 D C 0.519 176.399 176.300 -0.700 0.000 1.079 158 D CA -0.142 53.595 54.000 -0.438 0.000 0.864 158 D CB 1.446 42.109 40.800 -0.229 0.000 1.048 158 D HN 0.637 nan 8.370 nan 0.000 0.523 159 A N 2.982 125.639 122.820 -0.272 0.000 2.125 159 A HA -0.119 4.202 4.320 0.002 0.000 0.219 159 A C 2.128 179.764 177.584 0.087 0.000 1.156 159 A CA 1.354 53.376 52.037 -0.025 0.000 0.671 159 A CB -0.423 18.591 19.000 0.023 0.000 0.794 159 A HN 0.534 nan 8.150 nan 0.000 0.459 160 S N 0.315 116.083 115.700 0.113 0.000 2.387 160 S HA -0.203 4.267 4.470 0.002 0.000 0.230 160 S C 2.168 176.753 174.600 -0.026 0.000 1.035 160 S CA 2.518 60.755 58.200 0.061 0.000 1.014 160 S CB -0.785 62.422 63.200 0.012 0.000 0.836 160 S HN 0.856 nan 8.310 nan 0.000 0.466 161 T N 0.126 114.649 114.554 -0.052 0.000 2.977 161 T HA 0.059 4.409 4.350 0.002 0.000 0.271 161 T C 1.492 176.211 174.700 0.031 0.000 1.105 161 T CA 0.985 63.072 62.100 -0.022 0.000 1.116 161 T CB -0.522 68.328 68.868 -0.030 0.000 0.878 161 T HN 0.468 nan 8.240 nan 0.000 0.509 162 L N 0.350 121.612 121.223 0.066 0.000 2.611 162 L HA 0.420 4.761 4.340 0.002 0.000 0.229 162 L C 0.287 177.161 176.870 0.008 0.000 1.137 162 L CA -0.040 54.881 54.840 0.135 0.000 0.901 162 L CB -0.264 41.978 42.059 0.306 0.000 1.098 162 L HN 0.265 nan 8.230 nan 0.000 0.456 163 L N -0.135 121.039 121.223 -0.081 0.000 2.346 163 L HA 0.502 4.843 4.340 0.002 0.000 0.274 163 L C -2.089 174.711 176.870 -0.117 0.000 1.007 163 L CA -1.949 52.797 54.840 -0.157 0.000 0.818 163 L CB 1.397 43.309 42.059 -0.245 0.000 1.284 163 L HN -0.169 nan 8.230 nan 0.000 0.424 164 P HA 0.143 nan 4.420 nan 0.000 0.272 164 P C 0.129 177.374 177.300 -0.091 0.000 1.254 164 P CA -0.346 62.698 63.100 -0.094 0.000 0.795 164 P CB 0.845 32.485 31.700 -0.101 0.000 1.022 165 K N -0.085 120.271 120.400 -0.072 0.000 1.980 165 K HA -0.007 4.314 4.320 0.002 0.000 0.208 165 K C 0.527 177.081 176.600 -0.076 0.000 1.043 165 K CA 1.097 57.344 56.287 -0.067 0.000 0.938 165 K CB -0.166 32.304 32.500 -0.049 0.000 0.724 165 K HN 0.224 nan 8.250 nan 0.000 0.438 166 R N 1.430 121.884 120.500 -0.077 0.000 2.340 166 R HA 0.158 4.499 4.340 0.002 0.000 0.300 166 R C 0.289 176.540 176.300 -0.082 0.000 1.069 166 R CA 0.125 56.178 56.100 -0.077 0.000 0.984 166 R CB 0.448 30.699 30.300 -0.081 0.000 1.003 166 R HN 0.156 nan 8.270 nan 0.000 0.459 167 L N 3.239 124.421 121.223 -0.069 0.000 2.912 167 L HA 0.235 4.576 4.340 0.002 0.000 0.240 167 L C 0.069 176.965 176.870 0.043 0.000 1.262 167 L CA -0.295 54.513 54.840 -0.054 0.000 1.058 167 L CB -0.124 41.877 42.059 -0.096 0.000 1.383 167 L HN 0.299 nan 8.230 nan 0.000 0.512 168 K N 1.555 121.954 120.400 -0.002 0.000 2.355 168 K HA 0.269 4.590 4.320 0.002 0.000 0.270 168 K C -0.593 176.019 176.600 0.021 0.000 1.003 168 K CA 0.123 56.395 56.287 -0.026 0.000 0.957 168 K CB 0.860 33.273 32.500 -0.145 0.000 0.939 168 K HN 0.065 nan 8.250 nan 0.000 0.482 169 Y N -1.071 119.118 120.300 -0.184 0.000 2.655 169 Y HA 0.487 5.039 4.550 0.002 0.000 0.336 169 Y C -1.214 174.589 175.900 -0.163 0.000 1.154 169 Y CA -1.605 56.402 58.100 -0.156 0.000 1.055 169 Y CB 0.489 38.910 38.460 -0.065 0.000 1.295 169 Y HN 0.350 nan 8.280 nan 0.000 0.465 170 Y N 1.056 121.460 120.300 0.174 0.000 2.334 170 Y HA 0.705 5.255 4.550 0.001 0.000 0.328 170 Y C 0.038 176.118 175.900 0.300 0.000 1.130 170 Y CA -0.462 57.736 58.100 0.162 0.000 1.163 170 Y CB 1.628 40.234 38.460 0.243 0.000 1.207 170 Y HN 0.619 nan 8.280 nan 0.000 0.471 171 R N 4.017 124.760 120.500 0.405 0.000 2.561 171 R HA 0.690 5.031 4.340 0.002 0.000 0.297 171 R C -1.962 174.565 176.300 0.377 0.000 0.969 171 R CA -0.892 55.408 56.100 0.332 0.000 0.879 171 R CB 0.541 30.998 30.300 0.262 0.000 1.178 171 R HN 0.568 nan 8.270 nan 0.000 0.445 172 F N 0.669 120.733 119.950 0.190 0.000 2.817 172 F HA 0.856 5.385 4.527 0.002 0.000 0.317 172 F C -1.577 174.325 175.800 0.170 0.000 1.168 172 F CA -1.341 56.738 58.000 0.132 0.000 0.911 172 F CB 0.910 39.952 39.000 0.070 0.000 1.337 172 F HN 0.551 nan 8.300 nan 0.000 0.464 173 A N 0.330 123.335 122.820 0.307 0.000 2.325 173 A HA 0.978 5.299 4.320 0.002 0.000 0.333 173 A C -0.080 177.712 177.584 0.348 0.000 1.155 173 A CA -0.037 52.134 52.037 0.224 0.000 0.814 173 A CB 0.803 19.900 19.000 0.162 0.000 1.206 173 A HN 1.883 nan 8.150 nan 0.000 0.482 174 G N -0.354 108.653 108.800 0.347 0.000 2.726 174 G HA2 0.681 4.642 3.960 0.002 0.000 0.198 174 G HA3 0.681 4.642 3.960 0.002 0.000 0.198 174 G C -0.273 174.820 174.900 0.321 0.000 1.195 174 G CA 0.495 45.781 45.100 0.309 0.000 0.951 174 G HN 1.826 nan 8.290 nan 0.000 0.532 175 S N -1.559 114.370 115.700 0.380 0.000 2.840 175 S HA 0.736 5.207 4.470 0.002 0.000 0.307 175 S C -0.825 174.026 174.600 0.418 0.000 1.180 175 S CA -0.788 57.595 58.200 0.306 0.000 0.846 175 S CB 0.899 64.196 63.200 0.161 0.000 1.233 175 S HN 0.641 nan 8.310 nan 0.000 0.548 176 L N 1.675 123.032 121.223 0.223 0.000 2.371 176 L HA 0.345 4.686 4.340 0.002 0.000 0.272 176 L C 1.646 178.628 176.870 0.187 0.000 1.124 176 L CA -0.120 54.837 54.840 0.197 0.000 0.816 176 L CB 1.175 43.261 42.059 0.045 0.000 1.129 176 L HN 1.098 nan 8.230 nan 0.000 0.448 177 T N -3.161 111.548 114.554 0.258 0.000 3.129 177 T HA 0.030 4.380 4.350 0.002 0.000 0.251 177 T C 0.617 175.405 174.700 0.147 0.000 1.117 177 T CA 0.132 62.370 62.100 0.230 0.000 1.034 177 T CB -0.433 68.602 68.868 0.279 0.000 0.968 177 T HN 0.715 nan 8.240 nan 0.000 0.526 178 T N -1.008 113.477 114.554 -0.115 0.000 2.924 178 T HA 0.630 4.981 4.350 0.002 0.000 0.291 178 T C -3.349 170.773 174.700 -0.964 0.000 1.045 178 T CA -2.537 59.143 62.100 -0.701 0.000 1.015 178 T CB 1.726 70.260 68.868 -0.557 0.000 1.103 178 T HN -0.218 nan 8.240 nan 0.000 0.496 179 P HA 0.140 nan 4.420 nan 0.000 0.265 179 P C -1.688 174.986 177.300 -1.043 0.000 1.187 179 P CA -1.016 61.067 63.100 -1.695 0.000 0.766 179 P CB 0.051 29.939 31.700 -3.020 0.000 0.820 180 P HA 0.046 nan 4.420 nan 0.000 0.255 180 P C -0.556 176.612 177.300 -0.220 0.000 1.357 180 P CA 0.017 62.891 63.100 -0.377 0.000 0.839 180 P CB -0.709 30.999 31.700 0.014 0.000 1.356 181 c N -1.595 116.846 118.600 -0.264 0.000 4.356 181 c HA -0.106 4.465 4.570 0.002 0.000 0.296 181 c C 0.801 174.884 174.090 -0.013 0.000 1.424 181 c CA 0.680 56.952 56.329 -0.096 0.000 2.000 181 c CB -3.612 38.877 42.510 -0.034 0.000 1.262 181 c HN 0.352 nan 8.230 nan 0.000 0.789 182 T N 1.650 116.193 114.554 -0.018 0.000 2.866 182 T HA 0.141 4.492 4.350 0.002 0.000 0.293 182 T C 0.667 175.399 174.700 0.053 0.000 1.005 182 T CA 0.777 62.888 62.100 0.019 0.000 1.162 182 T CB 0.691 69.566 68.868 0.011 0.000 0.968 182 T HN 0.597 nan 8.240 nan 0.000 0.530 183 E N 1.045 121.281 120.200 0.059 0.000 2.602 183 E HA 0.489 4.840 4.350 0.002 0.000 0.255 183 E C 1.200 177.843 176.600 0.073 0.000 1.268 183 E CA -0.390 56.058 56.400 0.080 0.000 1.007 183 E CB 0.505 30.249 29.700 0.074 0.000 1.208 183 E HN 0.866 nan 8.360 nan 0.000 0.584 184 G N -0.423 108.426 108.800 0.082 0.000 2.149 184 G HA2 -0.216 3.745 3.960 0.002 0.000 0.235 184 G HA3 -0.216 3.745 3.960 0.002 0.000 0.235 184 G C -0.310 174.623 174.900 0.056 0.000 1.018 184 G CA 0.045 45.185 45.100 0.066 0.000 0.728 184 G HN 0.230 nan 8.290 nan 0.000 0.508 185 V N 1.585 121.545 119.914 0.077 0.000 2.398 185 V HA 0.674 4.795 4.120 0.002 0.000 0.286 185 V C 0.878 176.971 176.094 -0.002 0.000 1.026 185 V CA -0.117 62.186 62.300 0.006 0.000 0.868 185 V CB 1.661 33.492 31.823 0.014 0.000 0.982 185 V HN 0.937 nan 8.190 nan 0.000 0.443 186 S N 3.871 119.490 115.700 -0.136 0.000 2.537 186 S HA 0.566 5.037 4.470 0.002 0.000 0.275 186 S C -1.170 173.222 174.600 -0.346 0.000 1.272 186 S CA -0.567 57.539 58.200 -0.155 0.000 1.050 186 S CB 0.523 63.621 63.200 -0.169 0.000 0.961 186 S HN 0.573 nan 8.310 nan 0.000 0.496 187 W N 2.280 123.291 121.300 -0.482 0.000 2.532 187 W HA 0.623 5.284 4.660 0.003 0.000 0.321 187 W C -1.304 174.912 176.519 -0.506 0.000 1.037 187 W CA -0.780 56.185 57.345 -0.632 0.000 1.220 187 W CB 1.692 30.418 29.460 -1.224 0.000 1.361 187 W HN 0.467 nan 8.180 nan 0.000 0.468 188 L N 4.535 125.702 121.223 -0.093 0.000 2.342 188 L HA 0.507 4.848 4.340 0.002 0.000 0.276 188 L C -0.527 176.442 176.870 0.165 0.000 0.997 188 L CA -0.730 54.118 54.840 0.015 0.000 0.838 188 L CB 1.417 43.285 42.059 -0.318 0.000 1.224 188 L HN 0.071 nan 8.230 nan 0.000 0.416 189 V N 4.570 124.698 119.914 0.357 0.000 2.347 189 V HA 0.392 4.513 4.120 0.002 0.000 0.280 189 V C 0.390 176.699 176.094 0.359 0.000 1.021 189 V CA -0.704 61.834 62.300 0.397 0.000 0.847 189 V CB 1.492 33.619 31.823 0.507 0.000 0.990 189 V HN 0.511 nan 8.190 nan 0.000 0.444 190 L N 4.874 126.226 121.223 0.215 0.000 2.456 190 L HA 0.235 4.576 4.340 0.002 0.000 0.272 190 L C 1.519 178.453 176.870 0.108 0.000 1.189 190 L CA 0.035 54.945 54.840 0.117 0.000 0.846 190 L CB 0.446 42.517 42.059 0.021 0.000 1.111 190 L HN 0.669 nan 8.230 nan 0.000 0.475 191 K N 0.674 121.049 120.400 -0.042 0.000 2.243 191 K HA 0.031 4.352 4.320 0.002 0.000 0.201 191 K C 0.275 176.669 176.600 -0.343 0.000 1.051 191 K CA 0.570 56.769 56.287 -0.147 0.000 0.970 191 K CB 0.078 32.397 32.500 -0.303 0.000 0.755 191 K HN 0.587 nan 8.250 nan 0.000 0.465 192 T N 2.218 116.613 114.554 -0.265 0.000 2.728 192 T HA 0.210 4.561 4.350 0.002 0.000 0.296 192 T C -0.489 174.081 174.700 -0.216 0.000 0.940 192 T CA -0.360 61.549 62.100 -0.318 0.000 1.013 192 T CB 0.104 68.866 68.868 -0.176 0.000 0.912 192 T HN -0.058 nan 8.240 nan 0.000 0.484 193 Y N 1.753 122.033 120.300 -0.034 0.000 2.300 193 Y HA 0.482 5.033 4.550 0.001 0.000 0.328 193 Y C 0.861 176.716 175.900 -0.074 0.000 1.270 193 Y CA -1.374 56.679 58.100 -0.079 0.000 1.352 193 Y CB 0.417 38.895 38.460 0.030 0.000 1.286 193 Y HN 0.503 nan 8.280 nan 0.000 0.536 194 D N -0.779 119.612 120.400 -0.014 0.000 2.570 194 D HA 0.296 4.937 4.640 0.002 0.000 0.266 194 D C -0.860 175.529 176.300 0.149 0.000 1.182 194 D CA -0.212 53.741 54.000 -0.080 0.000 1.088 194 D CB 0.908 41.508 40.800 -0.333 0.000 1.186 194 D HN 0.753 nan 8.370 nan 0.000 0.618 195 H N -1.905 117.328 119.070 0.272 0.000 2.990 195 H HA 0.652 5.209 4.556 0.002 0.000 0.343 195 H C -0.759 174.704 175.328 0.225 0.000 1.270 195 H CA -0.947 55.259 56.048 0.264 0.000 1.118 195 H CB 1.167 31.017 29.762 0.147 0.000 1.861 195 H HN 0.461 nan 8.280 nan 0.000 0.544 196 I N -1.638 119.097 120.570 0.275 0.000 2.984 196 I HA 0.347 4.518 4.170 0.002 0.000 0.303 196 I C -1.406 174.734 176.117 0.040 0.000 1.381 196 I CA -0.970 60.353 61.300 0.038 0.000 0.988 196 I CB 2.814 40.688 38.000 -0.209 0.000 1.307 196 I HN 0.523 nan 8.210 nan 0.000 0.460 197 D N 2.302 122.687 120.400 -0.025 0.000 2.264 197 D HA 0.168 4.809 4.640 0.002 0.000 0.249 197 D C 0.420 176.713 176.300 -0.011 0.000 1.070 197 D CA -0.123 53.872 54.000 -0.009 0.000 0.912 197 D CB 1.941 42.731 40.800 -0.017 0.000 1.193 197 D HN 0.675 nan 8.370 nan 0.000 0.427 198 Q N 1.942 121.748 119.800 0.011 0.000 2.248 198 Q HA -0.156 4.185 4.340 0.002 0.000 0.208 198 Q C 1.753 177.773 176.000 0.033 0.000 0.984 198 Q CA 1.751 57.567 55.803 0.022 0.000 0.875 198 Q CB -0.183 28.569 28.738 0.023 0.000 0.910 198 Q HN 0.556 nan 8.270 nan 0.000 0.433 199 A N 0.263 123.100 122.820 0.028 0.000 1.929 199 A HA -0.197 4.124 4.320 0.002 0.000 0.216 199 A C 1.937 179.575 177.584 0.090 0.000 1.176 199 A CA 1.130 53.197 52.037 0.050 0.000 0.628 199 A CB -0.251 18.772 19.000 0.038 0.000 0.816 199 A HN 0.386 nan 8.150 nan 0.000 0.444 200 Q N -0.474 119.346 119.800 0.033 0.000 2.079 200 Q HA -0.081 4.260 4.340 0.002 0.000 0.200 200 Q C 2.396 178.571 176.000 0.291 0.000 0.974 200 Q CA 1.348 57.175 55.803 0.040 0.000 0.840 200 Q CB -0.379 28.108 28.738 -0.419 0.000 0.898 200 Q HN 0.660 nan 8.270 nan 0.000 0.430 201 A N 1.136 124.027 122.820 0.119 0.000 1.972 201 A HA -0.238 4.083 4.320 0.002 0.000 0.219 201 A C 1.900 179.620 177.584 0.228 0.000 1.169 201 A CA 1.512 53.642 52.037 0.156 0.000 0.635 201 A CB -0.403 18.630 19.000 0.055 0.000 0.810 201 A HN 0.403 nan 8.150 nan 0.000 0.446 202 E N -0.198 120.105 120.200 0.171 0.000 2.072 202 E HA -0.203 4.148 4.350 0.002 0.000 0.191 202 E C 2.068 178.751 176.600 0.138 0.000 0.985 202 E CA 1.330 57.811 56.400 0.135 0.000 0.801 202 E CB -0.116 29.637 29.700 0.089 0.000 0.750 202 E HN 0.627 nan 8.360 nan 0.000 0.452 203 K N -0.137 120.371 120.400 0.180 0.000 2.097 203 K HA -0.188 4.133 4.320 0.002 0.000 0.206 203 K C 1.999 178.608 176.600 0.015 0.000 1.049 203 K CA 1.244 57.594 56.287 0.106 0.000 0.933 203 K CB -0.291 32.312 32.500 0.172 0.000 0.717 203 K HN 0.118 nan 8.250 nan 0.000 0.442 204 F N 1.802 121.733 119.950 -0.031 0.000 2.046 204 F HA -0.248 4.280 4.527 0.001 0.000 0.297 204 F C 2.080 177.815 175.800 -0.109 0.000 1.123 204 F CA 2.317 60.213 58.000 -0.172 0.000 1.199 204 F CB -0.728 38.254 39.000 -0.030 0.000 0.972 204 F HN 0.004 nan 8.300 nan 0.000 0.474 205 T N 0.871 115.528 114.554 0.172 0.000 2.699 205 T HA -0.238 4.113 4.350 0.002 0.000 0.268 205 T C 2.017 176.673 174.700 -0.074 0.000 1.036 205 T CA 1.870 64.011 62.100 0.067 0.000 1.147 205 T CB -0.381 68.563 68.868 0.126 0.000 0.862 205 T HN 0.286 nan 8.240 nan 0.000 0.446 206 R N 0.767 121.230 120.500 -0.062 0.000 2.096 206 R HA 0.038 4.379 4.340 0.002 0.000 0.235 206 R C 2.792 178.999 176.300 -0.154 0.000 1.127 206 R CA 1.238 57.288 56.100 -0.083 0.000 0.968 206 R CB -0.400 29.869 30.300 -0.053 0.000 0.861 206 R HN 0.389 nan 8.270 nan 0.000 0.440 207 A N 0.416 123.087 122.820 -0.248 0.000 1.897 207 A HA -0.060 4.260 4.320 0.002 0.000 0.215 207 A C 2.287 179.668 177.584 -0.339 0.000 1.181 207 A CA 1.039 52.889 52.037 -0.312 0.000 0.620 207 A CB -0.235 18.511 19.000 -0.424 0.000 0.821 207 A HN 0.098 nan 8.150 nan 0.000 0.443 208 V N -1.226 118.429 119.914 -0.431 0.000 2.407 208 V HA 0.199 4.320 4.120 0.002 0.000 0.245 208 V C 2.109 178.088 176.094 -0.192 0.000 1.041 208 V CA 1.808 63.890 62.300 -0.363 0.000 1.040 208 V CB -0.664 30.882 31.823 -0.461 0.000 0.671 208 V HN 1.079 nan 8.190 nan 0.000 0.455 209 G N 0.178 108.895 108.800 -0.139 0.000 2.211 209 G HA2 -0.155 3.806 3.960 0.002 0.000 0.201 209 G HA3 -0.155 3.806 3.960 0.002 0.000 0.201 209 G C 0.250 175.142 174.900 -0.013 0.000 0.997 209 G CA 0.592 45.652 45.100 -0.067 0.000 0.652 209 G HN 1.357 nan 8.290 nan 0.000 0.500 210 S N -1.154 114.545 115.700 -0.001 0.000 2.645 210 S HA 0.535 5.006 4.470 0.002 0.000 0.268 210 S C -1.001 173.627 174.600 0.047 0.000 1.110 210 S CA -0.434 57.793 58.200 0.045 0.000 0.823 210 S CB 1.235 64.493 63.200 0.096 0.000 1.091 210 S HN 0.431 nan 8.310 nan 0.000 0.466 211 E N 1.477 121.712 120.200 0.058 0.000 2.392 211 E HA 0.232 4.583 4.350 0.002 0.000 0.264 211 E C -0.134 176.402 176.600 -0.106 0.000 1.024 211 E CA -0.195 56.234 56.400 0.047 0.000 0.903 211 E CB 0.216 29.954 29.700 0.063 0.000 0.963 211 E HN 0.612 nan 8.360 nan 0.000 0.432 212 N N 2.279 120.871 118.700 -0.180 0.000 2.598 212 N HA -0.016 4.725 4.740 0.002 0.000 0.309 212 N C -1.225 174.072 175.510 -0.355 0.000 1.645 212 N CA -0.601 51.977 53.050 -0.787 0.000 0.936 212 N CB -0.006 38.228 38.487 -0.422 0.000 1.323 212 N HN 0.308 nan 8.380 nan 0.000 0.497 213 N N -0.003 118.647 118.700 -0.083 0.000 2.399 213 N HA 0.195 4.936 4.740 0.002 0.000 0.295 213 N C -0.616 175.053 175.510 0.266 0.000 1.048 213 N CA -0.515 52.610 53.050 0.125 0.000 0.886 213 N CB 2.062 40.609 38.487 0.100 0.000 1.185 213 N HN 0.195 nan 8.380 nan 0.000 0.487 214 R N 1.729 122.404 120.500 0.292 0.000 2.410 214 R HA 0.355 4.696 4.340 0.002 0.000 0.288 214 R C -2.246 174.097 176.300 0.073 0.000 1.051 214 R CA -1.372 54.865 56.100 0.228 0.000 1.021 214 R CB 0.679 31.131 30.300 0.255 0.000 1.032 214 R HN 0.482 nan 8.270 nan 0.000 0.481 215 P HA -0.041 nan 4.420 nan 0.000 0.269 215 P C -0.187 177.089 177.300 -0.040 0.000 1.209 215 P CA -0.211 62.876 63.100 -0.022 0.000 0.776 215 P CB 0.607 32.277 31.700 -0.050 0.000 0.876 216 V N 0.258 120.145 119.914 -0.045 0.000 2.788 216 V HA 0.062 4.183 4.120 0.002 0.000 0.307 216 V C 0.275 176.322 176.094 -0.077 0.000 1.069 216 V CA -0.001 62.255 62.300 -0.072 0.000 1.173 216 V CB -0.433 31.343 31.823 -0.079 0.000 0.925 216 V HN 0.413 nan 8.190 nan 0.000 0.492 217 Q N 3.359 123.103 119.800 -0.093 0.000 2.248 217 Q HA 0.549 4.890 4.340 0.002 0.000 0.263 217 Q C -2.554 173.391 176.000 -0.092 0.000 1.007 217 Q CA -2.094 53.661 55.803 -0.080 0.000 0.877 217 Q CB 1.325 30.023 28.738 -0.067 0.000 1.315 217 Q HN 0.642 nan 8.270 nan 0.000 0.454 218 P HA 0.118 nan 4.420 nan 0.000 0.271 218 P C 0.487 177.739 177.300 -0.079 0.000 1.216 218 P CA 0.025 63.083 63.100 -0.070 0.000 0.771 218 P CB 0.620 32.292 31.700 -0.047 0.000 0.864 219 L N 1.512 122.678 121.223 -0.095 0.000 2.156 219 L HA -0.172 4.169 4.340 0.002 0.000 0.208 219 L C 1.115 177.952 176.870 -0.054 0.000 1.095 219 L CA 0.946 55.725 54.840 -0.101 0.000 0.770 219 L CB -0.411 41.573 42.059 -0.125 0.000 0.914 219 L HN 0.516 nan 8.230 nan 0.000 0.439 220 N N -0.668 118.007 118.700 -0.042 0.000 1.424 220 N HA -0.338 4.403 4.740 0.002 0.000 0.147 220 N C 1.016 176.518 175.510 -0.014 0.000 0.709 220 N CA 2.052 55.088 53.050 -0.022 0.000 1.052 220 N CB -1.203 37.277 38.487 -0.012 0.000 1.281 220 N HN 0.280 nan 8.380 nan 0.000 0.478 221 A N 1.520 124.339 122.820 -0.002 0.000 2.208 221 A HA 0.102 4.423 4.320 0.002 0.000 0.209 221 A C 0.841 178.432 177.584 0.012 0.000 1.161 221 A CA 0.480 52.521 52.037 0.006 0.000 0.782 221 A CB -0.135 18.873 19.000 0.013 0.000 0.816 221 A HN 0.394 nan 8.150 nan 0.000 0.477 222 R N -0.523 119.983 120.500 0.010 0.000 2.543 222 R HA 0.428 4.769 4.340 0.002 0.000 0.277 222 R C -1.039 175.267 176.300 0.009 0.000 1.074 222 R CA -0.102 56.012 56.100 0.024 0.000 1.076 222 R CB 0.991 31.310 30.300 0.032 0.000 0.993 222 R HN 0.089 nan 8.270 nan 0.000 0.459 223 V N 3.373 123.310 119.914 0.038 0.000 2.495 223 V HA 0.264 4.385 4.120 0.002 0.000 0.298 223 V C -0.208 175.928 176.094 0.071 0.000 1.031 223 V CA -0.838 61.481 62.300 0.033 0.000 0.871 223 V CB 2.096 33.941 31.823 0.037 0.000 0.988 223 V HN 0.439 nan 8.190 nan 0.000 0.432 224 V N 6.161 126.102 119.914 0.046 0.000 2.439 224 V HA 0.476 4.597 4.120 0.002 0.000 0.282 224 V C -0.024 176.150 176.094 0.134 0.000 1.039 224 V CA -0.287 62.081 62.300 0.113 0.000 0.913 224 V CB 1.463 33.285 31.823 -0.002 0.000 0.983 224 V HN 0.635 nan 8.190 nan 0.000 0.460 225 I N 5.067 125.740 120.570 0.172 0.000 2.460 225 I HA 0.577 4.748 4.170 0.002 0.000 0.298 225 I C 0.218 176.394 176.117 0.099 0.000 0.989 225 I CA -0.373 60.988 61.300 0.103 0.000 1.173 225 I CB 1.646 39.679 38.000 0.054 0.000 1.338 225 I HN 0.823 nan 8.210 nan 0.000 0.456 226 E N 0.000 120.217 120.200 0.028 0.000 2.725 226 E HA 0.000 4.351 4.350 0.002 0.000 0.291 226 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 226 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440