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 3dc3_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HSFQVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.316 175.328 -0.020 0.000 0.993 4 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 4 H CB 0.000 29.697 29.762 -0.109 0.000 1.292 5 W N 2.307 123.554 121.300 -0.090 0.000 2.215 5 W HA 0.651 5.338 4.660 0.044 0.000 0.342 5 W C -0.479 175.903 176.519 -0.228 0.000 1.237 5 W CA 0.111 57.355 57.345 -0.168 0.000 1.283 5 W CB 0.220 29.381 29.460 -0.498 0.000 1.131 5 W HN 0.749 nan 8.180 nan 0.000 0.606 6 G N 0.524 109.372 108.800 0.080 0.000 2.604 6 G HA2 0.374 4.338 3.960 0.007 0.000 0.242 6 G HA3 0.374 4.338 3.960 0.007 0.000 0.242 6 G C -1.884 172.966 174.900 -0.084 0.000 1.208 6 G CA -0.693 44.270 45.100 -0.228 0.000 0.912 6 G HN 0.448 nan 8.290 nan 0.000 0.502 7 Y N 0.800 121.046 120.300 -0.090 0.000 2.707 7 Y HA 0.466 5.012 4.550 -0.006 0.000 0.249 7 Y C 1.471 177.297 175.900 -0.123 0.000 1.166 7 Y CA -0.143 57.929 58.100 -0.047 0.000 1.184 7 Y CB 1.063 39.494 38.460 -0.049 0.000 1.240 7 Y HN 0.675 nan 8.280 nan 0.000 0.547 8 G N 0.284 109.070 108.800 -0.024 0.000 2.525 8 G HA2 0.146 4.110 3.960 0.007 0.000 0.287 8 G HA3 0.146 4.110 3.960 0.007 0.000 0.287 8 G C 0.705 175.571 174.900 -0.057 0.000 1.350 8 G CA -0.526 44.556 45.100 -0.030 0.000 1.039 8 G HN 0.197 nan 8.290 nan 0.000 0.513 9 K N -0.926 119.396 120.400 -0.129 0.000 2.283 9 K HA -0.035 4.289 4.320 0.007 0.000 0.202 9 K C 1.493 177.853 176.600 -0.400 0.000 1.048 9 K CA 0.993 57.109 56.287 -0.285 0.000 0.948 9 K CB -0.007 32.237 32.500 -0.426 0.000 0.742 9 K HN 0.483 nan 8.250 nan 0.000 0.458 10 H N -0.539 118.493 119.070 -0.063 0.000 2.705 10 H HA 0.103 4.661 4.556 0.004 0.000 0.269 10 H C 0.532 175.547 175.328 -0.521 0.000 0.998 10 H CA 0.470 56.376 56.048 -0.238 0.000 1.193 10 H CB 0.559 30.230 29.762 -0.152 0.000 1.485 10 H HN 0.319 nan 8.280 nan 0.000 0.521 11 N N 0.198 118.815 118.700 -0.139 0.000 2.232 11 N HA 0.078 4.822 4.740 0.007 0.000 0.240 11 N C 0.717 176.364 175.510 0.228 0.000 1.307 11 N CA -0.043 52.998 53.050 -0.016 0.000 0.859 11 N CB 0.016 38.524 38.487 0.035 0.000 1.260 11 N HN 0.043 nan 8.380 nan 0.000 0.501 12 G N 1.161 110.051 108.800 0.150 0.000 2.563 12 G HA2 0.340 4.304 3.960 0.007 0.000 0.283 12 G HA3 0.340 4.304 3.960 0.007 0.000 0.283 12 G C -1.550 173.062 174.900 -0.480 0.000 1.309 12 G CA -1.230 43.856 45.100 -0.023 0.000 1.022 12 G HN -0.083 nan 8.290 nan 0.000 0.501 13 P HA -0.103 nan 4.420 nan 0.000 0.217 13 P C 1.536 178.324 177.300 -0.853 0.000 1.148 13 P CA 1.036 63.020 63.100 -1.860 0.000 0.828 13 P CB 0.251 31.204 31.700 -1.246 0.000 0.783 14 E N -1.762 118.172 120.200 -0.443 0.000 2.418 14 E HA -0.148 4.206 4.350 0.007 0.000 0.197 14 E C 1.574 178.101 176.600 -0.123 0.000 1.026 14 E CA 0.905 57.147 56.400 -0.263 0.000 0.862 14 E CB -0.625 28.909 29.700 -0.278 0.000 0.799 14 E HN 0.557 nan 8.360 nan 0.000 0.518 15 H N -1.767 117.291 119.070 -0.020 0.000 2.562 15 H HA -0.002 4.559 4.556 0.008 0.000 0.267 15 H C 1.317 176.772 175.328 0.211 0.000 0.959 15 H CA 0.087 56.202 56.048 0.111 0.000 1.204 15 H CB 0.146 29.979 29.762 0.118 0.000 1.430 15 H HN 0.220 nan 8.280 nan 0.000 0.545 16 W N 1.926 123.328 121.300 0.171 0.000 2.350 16 W HA -0.152 4.513 4.660 0.008 0.000 0.289 16 W C 2.526 179.132 176.519 0.146 0.000 1.215 16 W CA 1.191 58.629 57.345 0.154 0.000 1.236 16 W CB -1.055 28.426 29.460 0.035 0.000 1.130 16 W HN 0.494 nan 8.180 nan 0.000 0.541 17 H N -0.066 119.181 119.070 0.294 0.000 2.518 17 H HA -0.009 4.551 4.556 0.007 0.000 0.289 17 H C 1.404 176.806 175.328 0.123 0.000 1.051 17 H CA 1.401 57.559 56.048 0.185 0.000 1.280 17 H CB -0.536 29.284 29.762 0.097 0.000 1.380 17 H HN 0.154 nan 8.280 nan 0.000 0.566 18 K N 0.317 120.379 120.400 -0.562 0.000 2.155 18 K HA -0.060 4.264 4.320 0.007 0.000 0.203 18 K C 1.345 177.827 176.600 -0.197 0.000 1.052 18 K CA 1.226 57.288 56.287 -0.374 0.000 0.948 18 K CB 0.335 32.645 32.500 -0.317 0.000 0.728 18 K HN 0.315 nan 8.250 nan 0.000 0.448 19 D N -0.671 119.615 120.400 -0.191 0.000 2.355 19 D HA 0.038 4.682 4.640 0.007 0.000 0.206 19 D C -0.325 175.492 176.300 -0.804 0.000 1.010 19 D CA 0.660 54.373 54.000 -0.478 0.000 0.875 19 D CB 0.498 40.950 40.800 -0.579 0.000 0.966 19 D HN 0.044 nan 8.370 nan 0.000 0.512 20 F N 0.346 120.289 119.950 -0.012 0.000 2.686 20 F HA 0.297 4.827 4.527 0.006 0.000 0.365 20 F C -1.910 173.914 175.800 0.041 0.000 1.196 20 F CA -1.903 56.088 58.000 -0.016 0.000 1.198 20 F CB 1.877 40.827 39.000 -0.084 0.000 1.454 20 F HN -0.240 nan 8.300 nan 0.000 0.539 21 P HA -0.151 nan 4.420 nan 0.000 0.222 21 P C 1.944 179.327 177.300 0.138 0.000 1.147 21 P CA 0.852 64.035 63.100 0.138 0.000 0.790 21 P CB 0.364 32.111 31.700 0.078 0.000 0.780 22 I N -0.024 120.626 120.570 0.132 0.000 2.850 22 I HA -0.179 3.995 4.170 0.007 0.000 0.266 22 I C 1.913 178.098 176.117 0.114 0.000 1.257 22 I CA 0.520 61.883 61.300 0.105 0.000 1.465 22 I CB -0.938 37.114 38.000 0.087 0.000 1.091 22 I HN -0.139 nan 8.210 nan 0.000 0.467 23 A N 0.101 123.018 122.820 0.161 0.000 2.042 23 A HA -0.224 4.100 4.320 0.007 0.000 0.222 23 A C 1.994 179.641 177.584 0.105 0.000 1.167 23 A CA 1.641 53.777 52.037 0.164 0.000 0.649 23 A CB -0.514 18.642 19.000 0.259 0.000 0.809 23 A HN 0.488 nan 8.150 nan 0.000 0.457 24 K N 0.111 120.564 120.400 0.088 0.000 2.493 24 K HA 0.198 4.522 4.320 0.007 0.000 0.207 24 K C 0.845 177.468 176.600 0.039 0.000 1.033 24 K CA 0.336 56.645 56.287 0.037 0.000 1.161 24 K CB 0.241 32.747 32.500 0.010 0.000 0.873 24 K HN 0.379 nan 8.250 nan 0.000 0.491 25 G N 1.084 109.917 108.800 0.055 0.000 2.611 25 G HA2 -0.017 3.947 3.960 0.007 0.000 0.273 25 G HA3 -0.017 3.947 3.960 0.007 0.000 0.273 25 G C 0.610 175.538 174.900 0.047 0.000 1.305 25 G CA -0.343 44.788 45.100 0.052 0.000 1.010 25 G HN 0.078 nan 8.290 nan 0.000 0.509 26 E N -0.605 119.625 120.200 0.050 0.000 2.442 26 E HA -0.022 4.332 4.350 0.007 0.000 0.195 26 E C 1.220 177.863 176.600 0.072 0.000 1.030 26 E CA 0.352 56.783 56.400 0.051 0.000 0.869 26 E CB 0.315 30.043 29.700 0.046 0.000 0.857 26 E HN 0.632 nan 8.360 nan 0.000 0.505 27 R N 0.606 121.160 120.500 0.091 0.000 2.701 27 R HA 0.235 4.579 4.340 0.007 0.000 0.281 27 R C -0.248 176.147 176.300 0.160 0.000 1.367 27 R CA -0.405 55.775 56.100 0.134 0.000 1.510 27 R CB 0.333 30.716 30.300 0.139 0.000 1.306 27 R HN -0.237 nan 8.270 nan 0.000 0.682 28 Q N 0.921 120.798 119.800 0.128 0.000 2.306 28 Q HA 0.367 4.711 4.340 0.007 0.000 0.241 28 Q C -0.428 175.658 176.000 0.144 0.000 0.948 28 Q CA -0.092 55.785 55.803 0.125 0.000 0.886 28 Q CB 2.068 30.854 28.738 0.080 0.000 1.227 28 Q HN 0.381 nan 8.270 nan 0.000 0.457 29 S N 2.146 117.926 115.700 0.134 0.000 2.607 29 S HA 0.660 5.134 4.470 0.007 0.000 0.303 29 S C -2.287 172.275 174.600 -0.062 0.000 1.086 29 S CA -1.134 57.084 58.200 0.031 0.000 0.995 29 S CB 1.942 65.151 63.200 0.015 0.000 1.084 29 S HN 0.452 nan 8.310 nan 0.000 0.507 30 P HA 0.526 nan 4.420 nan 0.000 0.293 30 P C -1.000 176.100 177.300 -0.333 0.000 1.304 30 P CA -0.454 62.299 63.100 -0.578 0.000 0.767 30 P CB 0.559 31.734 31.700 -0.875 0.000 1.247 31 V N -4.467 115.239 119.914 -0.348 0.000 3.130 31 V HA 0.550 4.674 4.120 0.007 0.000 0.310 31 V C -0.858 175.149 176.094 -0.145 0.000 1.158 31 V CA -1.097 61.062 62.300 -0.234 0.000 1.029 31 V CB 1.475 33.076 31.823 -0.370 0.000 1.057 31 V HN 0.405 nan 8.190 nan 0.000 0.436 32 D N 1.070 121.386 120.400 -0.141 0.000 2.308 32 D HA 0.433 5.077 4.640 0.007 0.000 0.251 32 D C -0.374 175.817 176.300 -0.182 0.000 1.127 32 D CA 0.011 53.938 54.000 -0.122 0.000 0.876 32 D CB 0.853 41.589 40.800 -0.108 0.000 1.176 32 D HN 0.631 nan 8.370 nan 0.000 0.446 33 I N 3.708 124.145 120.570 -0.222 0.000 2.291 33 I HA 0.107 4.281 4.170 0.007 0.000 0.290 33 I C 0.293 176.205 176.117 -0.342 0.000 1.050 33 I CA -0.427 60.643 61.300 -0.383 0.000 1.245 33 I CB 0.908 38.495 38.000 -0.687 0.000 1.405 33 I HN 0.360 nan 8.210 nan 0.000 0.478 34 D N 5.697 125.949 120.400 -0.246 0.000 2.365 34 D HA 0.013 4.657 4.640 0.007 0.000 0.237 34 D C 1.332 177.529 176.300 -0.172 0.000 1.190 34 D CA -0.094 53.810 54.000 -0.161 0.000 0.867 34 D CB 1.292 42.044 40.800 -0.081 0.000 1.050 34 D HN 0.669 nan 8.370 nan 0.000 0.491 35 T N 1.154 115.579 114.554 -0.215 0.000 2.962 35 T HA -0.147 4.207 4.350 0.007 0.000 0.270 35 T C 1.327 175.910 174.700 -0.194 0.000 1.088 35 T CA 1.070 63.059 62.100 -0.186 0.000 1.127 35 T CB -0.334 68.435 68.868 -0.166 0.000 0.883 35 T HN 0.512 nan 8.240 nan 0.000 0.493 36 H N 0.915 119.996 119.070 0.019 0.000 2.544 36 H HA 0.183 4.744 4.556 0.007 0.000 0.269 36 H C 2.412 177.745 175.328 0.009 0.000 0.970 36 H CA 1.246 57.306 56.048 0.020 0.000 1.219 36 H CB 0.314 30.081 29.762 0.010 0.000 1.421 36 H HN 0.587 nan 8.280 nan 0.000 0.555 37 T N -2.192 112.406 114.554 0.074 0.000 3.054 37 T HA 0.406 4.760 4.350 0.007 0.000 0.255 37 T C 0.992 175.707 174.700 0.026 0.000 1.035 37 T CA -0.095 62.032 62.100 0.045 0.000 0.941 37 T CB -0.006 68.875 68.868 0.021 0.000 1.026 37 T HN 0.270 nan 8.240 nan 0.000 0.533 38 A N 1.560 124.391 122.820 0.017 0.000 2.462 38 A HA 0.543 4.867 4.320 0.007 0.000 0.243 38 A C 0.207 177.826 177.584 0.059 0.000 1.076 38 A CA -0.345 51.718 52.037 0.044 0.000 0.773 38 A CB 0.106 19.166 19.000 0.100 0.000 1.010 38 A HN 0.445 nan 8.150 nan 0.000 0.493 39 K N 1.847 122.282 120.400 0.058 0.000 2.253 39 K HA 0.314 4.638 4.320 0.007 0.000 0.277 39 K C -0.780 175.842 176.600 0.037 0.000 1.053 39 K CA -0.390 55.925 56.287 0.048 0.000 0.892 39 K CB 0.235 32.752 32.500 0.029 0.000 1.102 39 K HN 0.570 nan 8.250 nan 0.000 0.469 40 Y N 3.500 123.743 120.300 -0.094 0.000 2.632 40 Y HA 0.110 4.664 4.550 0.007 0.000 0.329 40 Y C -0.531 175.314 175.900 -0.090 0.000 1.174 40 Y CA 0.217 58.230 58.100 -0.145 0.000 1.469 40 Y CB 0.480 38.856 38.460 -0.140 0.000 1.242 40 Y HN 0.617 nan 8.280 nan 0.000 0.540 41 D N 8.724 128.684 120.400 -0.733 0.000 2.440 41 D HA 0.308 4.952 4.640 0.007 0.000 0.252 41 D C -2.319 173.543 176.300 -0.729 0.000 1.180 41 D CA -2.381 51.273 54.000 -0.576 0.000 0.894 41 D CB 1.844 42.494 40.800 -0.249 0.000 1.111 41 D HN 0.305 nan 8.370 nan 0.000 0.544 42 P HA -0.086 nan 4.420 nan 0.000 0.226 42 P C 1.314 178.492 177.300 -0.204 0.000 1.153 42 P CA 0.619 63.448 63.100 -0.451 0.000 0.777 42 P CB 0.236 31.803 31.700 -0.222 0.000 0.794 43 S N -1.046 114.545 115.700 -0.183 0.000 2.474 43 S HA -0.056 4.418 4.470 0.007 0.000 0.235 43 S C 0.800 175.361 174.600 -0.066 0.000 0.997 43 S CA 0.186 58.330 58.200 -0.094 0.000 0.949 43 S CB -1.166 61.989 63.200 -0.075 0.000 0.766 43 S HN 0.040 nan 8.310 nan 0.000 0.517 44 L N 2.689 123.856 121.223 -0.093 0.000 2.410 44 L HA 0.266 4.611 4.340 0.007 0.000 0.273 44 L C 0.489 177.373 176.870 0.023 0.000 1.144 44 L CA -0.425 54.406 54.840 -0.017 0.000 0.863 44 L CB 0.596 42.632 42.059 -0.038 0.000 1.140 44 L HN 0.168 nan 8.230 nan 0.000 0.463 45 K N 3.898 124.336 120.400 0.063 0.000 2.107 45 K HA 0.381 4.705 4.320 0.007 0.000 0.251 45 K C -2.250 174.424 176.600 0.123 0.000 1.012 45 K CA -1.727 54.596 56.287 0.060 0.000 0.920 45 K CB 0.326 32.843 32.500 0.027 0.000 1.033 45 K HN 0.239 nan 8.250 nan 0.000 0.478 46 P HA 0.107 nan 4.420 nan 0.000 0.269 46 P C -0.105 177.222 177.300 0.044 0.000 1.209 46 P CA -0.134 63.028 63.100 0.103 0.000 0.776 46 P CB 0.392 32.116 31.700 0.040 0.000 0.876 47 L N 1.240 122.472 121.223 0.016 0.000 2.456 47 L HA 0.128 4.472 4.340 0.007 0.000 0.272 47 L C 0.955 177.747 176.870 -0.131 0.000 1.189 47 L CA 0.448 55.201 54.840 -0.146 0.000 0.846 47 L CB 0.306 42.222 42.059 -0.238 0.000 1.111 47 L HN 0.378 nan 8.230 nan 0.000 0.475 48 S N 2.554 118.155 115.700 -0.164 0.000 2.520 48 S HA 0.477 4.951 4.470 0.007 0.000 0.324 48 S C -0.613 173.850 174.600 -0.228 0.000 1.069 48 S CA -0.659 57.447 58.200 -0.158 0.000 1.121 48 S CB 0.678 63.808 63.200 -0.116 0.000 0.971 48 S HN 0.285 nan 8.310 nan 0.000 0.463 49 V N 4.715 124.462 119.914 -0.278 0.000 2.347 49 V HA 0.548 4.672 4.120 0.007 0.000 0.280 49 V C 0.230 176.094 176.094 -0.384 0.000 1.021 49 V CA -0.597 61.423 62.300 -0.467 0.000 0.847 49 V CB 1.398 32.843 31.823 -0.630 0.000 0.990 49 V HN 0.787 nan 8.190 nan 0.000 0.444 50 S N 4.413 119.933 115.700 -0.299 0.000 2.542 50 S HA 0.486 4.961 4.470 0.007 0.000 0.245 50 S C -0.411 174.253 174.600 0.106 0.000 1.325 50 S CA -0.404 57.739 58.200 -0.096 0.000 1.176 50 S CB 0.142 63.317 63.200 -0.042 0.000 1.045 50 S HN 0.601 nan 8.310 nan 0.000 0.481 51 Y N 2.335 122.620 120.300 -0.026 0.000 2.531 51 Y HA 0.198 4.754 4.550 0.009 0.000 0.249 51 Y C 1.789 177.685 175.900 -0.007 0.000 1.168 51 Y CA -1.044 57.042 58.100 -0.023 0.000 1.226 51 Y CB 0.002 38.443 38.460 -0.032 0.000 1.177 51 Y HN 0.675 nan 8.280 nan 0.000 0.527 52 D N -0.795 119.685 120.400 0.133 0.000 2.219 52 D HA -0.150 4.495 4.640 0.007 0.000 0.205 52 D C 0.745 177.087 176.300 0.071 0.000 0.970 52 D CA 0.939 54.986 54.000 0.078 0.000 0.851 52 D CB 0.112 40.937 40.800 0.041 0.000 0.943 52 D HN 0.198 nan 8.370 nan 0.000 0.488 53 Q N 0.560 120.406 119.800 0.077 0.000 2.246 53 Q HA 0.345 4.689 4.340 0.007 0.000 0.202 53 Q C 0.300 176.352 176.000 0.087 0.000 0.883 53 Q CA -0.272 55.572 55.803 0.068 0.000 0.952 53 Q CB 0.361 29.132 28.738 0.055 0.000 1.078 53 Q HN 0.349 nan 8.270 nan 0.000 0.493 54 A N 0.823 123.704 122.820 0.102 0.000 2.498 54 A HA 0.281 4.605 4.320 0.007 0.000 0.239 54 A C 0.044 177.756 177.584 0.212 0.000 1.068 54 A CA 0.418 52.536 52.037 0.135 0.000 0.766 54 A CB 0.299 19.336 19.000 0.062 0.000 1.003 54 A HN 0.103 nan 8.150 nan 0.000 0.497 55 T N 2.337 117.069 114.554 0.296 0.000 2.934 55 T HA 0.440 4.794 4.350 0.007 0.000 0.328 55 T C 0.187 175.001 174.700 0.189 0.000 1.068 55 T CA -0.054 62.172 62.100 0.211 0.000 1.018 55 T CB 0.466 69.411 68.868 0.128 0.000 1.009 55 T HN 0.948 nan 8.240 nan 0.000 0.471 56 S N 3.335 119.047 115.700 0.019 0.000 2.592 56 S HA 0.526 5.000 4.470 0.007 0.000 0.271 56 S C 0.851 175.333 174.600 -0.197 0.000 1.326 56 S CA -0.782 57.168 58.200 -0.417 0.000 1.024 56 S CB 0.909 63.881 63.200 -0.381 0.000 0.921 56 S HN 0.587 nan 8.310 nan 0.000 0.527 57 L N 0.446 121.539 121.223 -0.218 0.000 2.586 57 L HA 0.490 4.834 4.340 0.007 0.000 0.204 57 L C 1.139 177.981 176.870 -0.047 0.000 1.053 57 L CA 0.004 54.789 54.840 -0.091 0.000 0.856 57 L CB 0.215 42.234 42.059 -0.067 0.000 1.192 57 L HN 0.743 nan 8.230 nan 0.000 0.484 58 R N -0.056 120.401 120.500 -0.072 0.000 2.692 58 R HA 0.534 4.878 4.340 0.007 0.000 0.269 58 R C -2.071 174.161 176.300 -0.114 0.000 1.030 58 R CA -0.571 55.505 56.100 -0.041 0.000 0.882 58 R CB 2.712 32.975 30.300 -0.060 0.000 1.250 58 R HN -0.003 nan 8.270 nan 0.000 0.465 59 I N 3.698 124.179 120.570 -0.148 0.000 2.509 59 I HA 0.477 4.651 4.170 0.007 0.000 0.293 59 I C -1.592 174.423 176.117 -0.170 0.000 1.020 59 I CA -0.917 60.221 61.300 -0.271 0.000 1.088 59 I CB 1.649 39.315 38.000 -0.556 0.000 1.267 59 I HN 0.497 nan 8.210 nan 0.000 0.430 60 L N 7.138 128.290 121.223 -0.119 0.000 2.409 60 L HA 0.452 4.796 4.340 0.007 0.000 0.272 60 L C -1.035 175.813 176.870 -0.037 0.000 0.980 60 L CA -0.681 54.112 54.840 -0.078 0.000 0.826 60 L CB 1.797 43.809 42.059 -0.079 0.000 1.268 60 L HN 0.639 nan 8.230 nan 0.000 0.407 61 N N 3.072 121.750 118.700 -0.038 0.000 2.401 61 N HA 0.028 4.772 4.740 0.007 0.000 0.255 61 N C 0.258 175.742 175.510 -0.043 0.000 1.110 61 N CA -0.156 52.889 53.050 -0.008 0.000 0.949 61 N CB 0.755 39.236 38.487 -0.011 0.000 1.110 61 N HN 0.663 nan 8.380 nan 0.000 0.490 62 N N 2.969 121.607 118.700 -0.103 0.000 2.270 62 N HA 0.162 4.906 4.740 0.007 0.000 0.198 62 N C 1.072 176.517 175.510 -0.109 0.000 1.117 62 N CA 0.294 53.259 53.050 -0.142 0.000 0.845 62 N CB 0.198 38.535 38.487 -0.250 0.000 0.980 62 N HN 0.624 nan 8.380 nan 0.000 0.486 63 G N 0.569 109.345 108.800 -0.040 0.000 2.217 63 G HA2 -0.337 3.627 3.960 0.007 0.000 0.246 63 G HA3 -0.337 3.627 3.960 0.007 0.000 0.246 63 G C 0.633 175.654 174.900 0.202 0.000 0.990 63 G CA 0.557 45.696 45.100 0.065 0.000 0.627 63 G HN 0.758 nan 8.290 nan 0.000 0.522 64 H N -1.005 118.147 119.070 0.137 0.000 3.233 64 H HA 0.544 5.111 4.556 0.017 0.000 0.263 64 H C 0.612 176.046 175.328 0.176 0.000 1.168 64 H CA 1.422 57.625 56.048 0.259 0.000 1.159 64 H CB 0.447 30.325 29.762 0.193 0.000 1.593 64 H HN 1.324 nan 8.280 nan 0.000 0.580 65 S N 0.518 116.150 115.700 -0.112 0.000 2.631 65 S HA 0.358 4.832 4.470 0.007 0.000 0.267 65 S C -1.649 172.948 174.600 -0.005 0.000 1.096 65 S CA -0.712 57.442 58.200 -0.077 0.000 0.911 65 S CB 0.467 63.562 63.200 -0.175 0.000 1.175 65 S HN 0.305 nan 8.310 nan 0.000 0.478 66 F N 0.762 120.737 119.950 0.042 0.000 2.546 66 F HA 0.899 5.419 4.527 -0.013 0.000 0.320 66 F C -0.528 175.247 175.800 -0.042 0.000 1.076 66 F CA -0.755 57.207 58.000 -0.064 0.000 0.928 66 F CB 1.684 40.610 39.000 -0.124 0.000 1.189 66 F HN 0.918 nan 8.300 nan 0.000 0.465 67 Q N 1.645 121.437 119.800 -0.013 0.000 2.397 67 Q HA 0.743 5.087 4.340 0.007 0.000 0.275 67 Q C -2.117 173.747 176.000 -0.227 0.000 1.090 67 Q CA -1.234 54.489 55.803 -0.133 0.000 0.809 67 Q CB 2.626 31.303 28.738 -0.100 0.000 1.362 67 Q HN 0.655 nan 8.270 nan 0.000 0.431 68 V N 2.064 121.675 119.914 -0.506 0.000 2.394 68 V HA 0.300 4.424 4.120 0.007 0.000 0.282 68 V C -0.398 175.425 176.094 -0.453 0.000 1.031 68 V CA -0.451 61.467 62.300 -0.637 0.000 0.881 68 V CB 1.301 32.456 31.823 -1.113 0.000 0.982 68 V HN 0.779 nan 8.190 nan 0.000 0.451 69 E N 3.697 123.682 120.200 -0.358 0.000 2.214 69 E HA 0.641 4.995 4.350 0.007 0.000 0.274 69 E C -1.432 174.953 176.600 -0.358 0.000 0.977 69 E CA -0.384 55.901 56.400 -0.192 0.000 0.827 69 E CB 1.942 31.572 29.700 -0.118 0.000 1.130 69 E HN 0.491 nan 8.360 nan 0.000 0.394 70 F N 0.353 120.294 119.950 -0.015 0.000 2.579 70 F HA 0.185 4.717 4.527 0.008 0.000 0.324 70 F C 0.280 176.102 175.800 0.037 0.000 1.058 70 F CA -1.075 56.937 58.000 0.021 0.000 0.944 70 F CB 1.173 40.181 39.000 0.013 0.000 1.245 70 F HN 0.280 nan 8.300 nan 0.000 0.477 71 D N 1.685 122.219 120.400 0.223 0.000 2.346 71 D HA 0.058 4.702 4.640 0.007 0.000 0.260 71 D C -0.103 176.311 176.300 0.190 0.000 1.252 71 D CA 0.123 54.221 54.000 0.164 0.000 0.895 71 D CB 0.387 41.260 40.800 0.122 0.000 1.097 71 D HN 0.557 nan 8.370 nan 0.000 0.489 72 D N 0.897 121.423 120.400 0.210 0.000 2.593 72 D HA -0.049 4.595 4.640 0.007 0.000 0.241 72 D C 0.846 177.308 176.300 0.270 0.000 1.257 72 D CA -0.239 53.912 54.000 0.251 0.000 0.828 72 D CB -0.341 40.715 40.800 0.426 0.000 1.049 72 D HN 0.182 nan 8.370 nan 0.000 0.490 73 S N -1.112 114.701 115.700 0.188 0.000 2.562 73 S HA 0.044 4.518 4.470 0.007 0.000 0.221 73 S C 0.714 175.389 174.600 0.124 0.000 0.975 73 S CA 0.053 58.352 58.200 0.166 0.000 0.918 73 S CB -0.020 63.250 63.200 0.116 0.000 0.772 73 S HN 0.295 nan 8.310 nan 0.000 0.531 74 Q N -0.057 119.800 119.800 0.095 0.000 2.511 74 Q HA 0.312 4.656 4.340 0.007 0.000 0.289 74 Q C -1.910 174.103 176.000 0.020 0.000 1.021 74 Q CA -0.944 54.891 55.803 0.053 0.000 0.785 74 Q CB 1.088 29.854 28.738 0.047 0.000 1.472 74 Q HN 0.045 nan 8.270 nan 0.000 0.411 75 D N 1.774 122.170 120.400 -0.007 0.000 2.541 75 D HA 0.048 4.692 4.640 0.007 0.000 0.231 75 D C 0.270 176.575 176.300 0.008 0.000 1.163 75 D CA 0.639 54.625 54.000 -0.023 0.000 1.077 75 D CB 0.391 41.170 40.800 -0.035 0.000 1.110 75 D HN 0.280 nan 8.370 nan 0.000 0.499 76 K N 0.336 120.751 120.400 0.026 0.000 2.190 76 K HA 0.238 4.562 4.320 0.007 0.000 0.202 76 K C 0.412 177.050 176.600 0.063 0.000 1.045 76 K CA 0.292 56.608 56.287 0.048 0.000 0.976 76 K CB 0.658 33.199 32.500 0.068 0.000 0.849 76 K HN 0.199 nan 8.250 nan 0.000 0.468 77 A N 1.734 124.590 122.820 0.060 0.000 2.410 77 A HA 0.483 4.807 4.320 0.007 0.000 0.289 77 A C -0.696 176.989 177.584 0.169 0.000 1.200 77 A CA -0.676 51.435 52.037 0.123 0.000 0.751 77 A CB 0.797 19.754 19.000 -0.072 0.000 1.161 77 A HN 0.026 nan 8.150 nan 0.000 0.459 78 V N 0.334 120.370 119.914 0.203 0.000 3.040 78 V HA 0.912 5.037 4.120 0.007 0.000 0.312 78 V C -1.100 175.036 176.094 0.071 0.000 1.115 78 V CA -1.048 61.335 62.300 0.138 0.000 0.998 78 V CB 1.765 33.602 31.823 0.022 0.000 1.042 78 V HN 0.947 nan 8.190 nan 0.000 0.433 79 L N 2.350 123.558 121.223 -0.024 0.000 2.341 79 L HA 0.827 5.171 4.340 0.007 0.000 0.278 79 L C -0.299 176.477 176.870 -0.156 0.000 1.005 79 L CA 0.061 54.760 54.840 -0.236 0.000 0.818 79 L CB 1.385 43.077 42.059 -0.611 0.000 1.259 79 L HN 0.963 nan 8.230 nan 0.000 0.418 80 K N 2.653 122.952 120.400 -0.169 0.000 2.469 80 K HA 0.886 5.210 4.320 0.007 0.000 0.268 80 K C -0.324 176.190 176.600 -0.144 0.000 1.027 80 K CA -0.577 55.645 56.287 -0.108 0.000 0.893 80 K CB 1.780 34.241 32.500 -0.064 0.000 1.460 80 K HN 0.900 nan 8.250 nan 0.000 0.449 81 G N -0.015 108.726 108.800 -0.099 0.000 2.584 81 G HA2 0.106 4.070 3.960 0.007 0.000 0.229 81 G HA3 0.106 4.070 3.960 0.007 0.000 0.229 81 G C 0.455 175.281 174.900 -0.122 0.000 1.320 81 G CA -0.024 45.023 45.100 -0.089 0.000 0.891 81 G HN 1.330 nan 8.290 nan 0.000 0.573 82 G N -0.752 107.999 108.800 -0.082 0.000 2.596 82 G HA2 -0.011 3.953 3.960 0.007 0.000 0.295 82 G HA3 -0.011 3.953 3.960 0.007 0.000 0.295 82 G C -0.496 174.394 174.900 -0.016 0.000 1.240 82 G CA 1.565 46.614 45.100 -0.084 0.000 0.985 82 G HN 1.608 nan 8.290 nan 0.000 0.555 83 P HA 0.294 nan 4.420 nan 0.000 0.261 83 P C 0.501 177.773 177.300 -0.047 0.000 1.352 83 P CA 0.121 63.218 63.100 -0.005 0.000 0.891 83 P CB -0.029 31.688 31.700 0.028 0.000 1.383 84 L N 1.056 122.221 121.223 -0.096 0.000 2.357 84 L HA 0.348 4.692 4.340 0.007 0.000 0.273 84 L C 0.447 177.331 176.870 0.023 0.000 1.080 84 L CA -0.568 54.229 54.840 -0.071 0.000 0.803 84 L CB 0.689 42.625 42.059 -0.204 0.000 1.174 84 L HN -0.100 nan 8.230 nan 0.000 0.443 85 D N 1.785 122.240 120.400 0.091 0.000 2.252 85 D HA 0.618 5.263 4.640 0.007 0.000 0.245 85 D C 0.242 176.603 176.300 0.103 0.000 1.009 85 D CA -0.183 53.858 54.000 0.067 0.000 0.870 85 D CB 2.248 43.068 40.800 0.032 0.000 1.251 85 D HN 0.741 nan 8.370 nan 0.000 0.460 86 G N 0.800 109.621 108.800 0.035 0.000 2.710 86 G HA2 0.066 4.030 3.960 0.007 0.000 0.668 86 G HA3 0.066 4.030 3.960 0.007 0.000 0.668 86 G C -0.319 174.598 174.900 0.027 0.000 1.320 86 G CA -0.333 44.751 45.100 -0.026 0.000 0.860 86 G HN 0.921 nan 8.290 nan 0.000 0.538 87 T N -1.801 112.696 114.554 -0.095 0.000 2.856 87 T HA 0.721 5.075 4.350 0.007 0.000 0.283 87 T C -0.986 173.616 174.700 -0.164 0.000 1.008 87 T CA -0.646 61.434 62.100 -0.034 0.000 0.997 87 T CB 1.812 70.636 68.868 -0.073 0.000 0.992 87 T HN 1.024 nan 8.240 nan 0.000 0.454 88 Y N 1.495 121.695 120.300 -0.167 0.000 2.328 88 Y HA 0.529 5.082 4.550 0.006 0.000 0.336 88 Y C 0.840 176.642 175.900 -0.164 0.000 0.960 88 Y CA -1.106 56.889 58.100 -0.175 0.000 1.134 88 Y CB 1.668 40.061 38.460 -0.112 0.000 1.166 88 Y HN 0.547 nan 8.280 nan 0.000 0.464 89 R N 2.644 122.958 120.500 -0.310 0.000 2.349 89 R HA 0.364 4.708 4.340 0.007 0.000 0.299 89 R C -0.844 175.396 176.300 -0.100 0.000 1.027 89 R CA -1.143 54.802 56.100 -0.259 0.000 0.958 89 R CB 1.183 31.165 30.300 -0.530 0.000 1.047 89 R HN 0.540 nan 8.270 nan 0.000 0.468 90 L N 4.118 125.318 121.223 -0.038 0.000 2.462 90 L HA 0.050 4.394 4.340 0.007 0.000 0.272 90 L C 0.591 177.404 176.870 -0.095 0.000 1.166 90 L CA 0.855 55.510 54.840 -0.309 0.000 0.880 90 L CB 0.387 42.116 42.059 -0.550 0.000 1.142 90 L HN 0.795 nan 8.230 nan 0.000 0.473 91 I N 2.757 123.339 120.570 0.021 0.000 3.718 91 I HA 0.173 4.348 4.170 0.007 0.000 0.297 91 I C -0.120 176.110 176.117 0.189 0.000 1.220 91 I CA 0.064 61.477 61.300 0.189 0.000 1.381 91 I CB 0.275 38.438 38.000 0.272 0.000 1.238 91 I HN 0.888 nan 8.210 nan 0.000 0.448 92 Q N 0.460 120.336 119.800 0.127 0.000 2.633 92 Q HA 0.390 4.734 4.340 0.007 0.000 0.289 92 Q C -1.389 174.722 176.000 0.184 0.000 0.940 92 Q CA -0.872 55.044 55.803 0.188 0.000 0.785 92 Q CB 1.604 30.382 28.738 0.066 0.000 1.467 92 Q HN 0.153 nan 8.270 nan 0.000 0.401 93 F N -1.339 118.705 119.950 0.156 0.000 2.603 93 F HA 0.885 5.421 4.527 0.014 0.000 0.317 93 F C -0.683 175.066 175.800 -0.085 0.000 1.066 93 F CA -0.652 57.323 58.000 -0.041 0.000 0.941 93 F CB 1.844 40.788 39.000 -0.093 0.000 1.291 93 F HN 0.866 nan 8.300 nan 0.000 0.472 94 H N -0.908 118.173 119.070 0.018 0.000 2.933 94 H HA 0.624 5.187 4.556 0.012 0.000 0.310 94 H C -2.305 172.788 175.328 -0.391 0.000 1.351 94 H CA -1.153 54.758 56.048 -0.227 0.000 1.137 94 H CB 1.732 31.388 29.762 -0.176 0.000 1.853 94 H HN 0.661 nan 8.280 nan 0.000 0.539 95 F N -0.090 119.738 119.950 -0.203 0.000 2.593 95 F HA 0.469 4.996 4.527 -0.000 0.000 0.320 95 F C 0.128 175.904 175.800 -0.041 0.000 1.060 95 F CA -0.657 57.320 58.000 -0.037 0.000 0.940 95 F CB 1.977 40.990 39.000 0.023 0.000 1.268 95 F HN 0.411 nan 8.300 nan 0.000 0.475 96 H N 0.284 119.638 119.070 0.474 0.000 2.538 96 H HA 0.385 4.949 4.556 0.013 0.000 0.353 96 H C -1.414 174.219 175.328 0.509 0.000 1.109 96 H CA -0.877 55.348 56.048 0.296 0.000 1.192 96 H CB 2.129 32.042 29.762 0.251 0.000 1.555 96 H HN 0.819 nan 8.280 nan 0.000 0.518 97 W N 1.414 122.962 121.300 0.412 0.000 3.018 97 W HA 0.677 5.331 4.660 -0.011 0.000 0.352 97 W C -0.861 175.880 176.519 0.371 0.000 1.230 97 W CA -1.340 56.225 57.345 0.366 0.000 1.162 97 W CB 0.501 30.218 29.460 0.428 0.000 1.483 97 W HN 0.692 nan 8.180 nan 0.000 0.584 98 G N -0.267 108.843 108.800 0.516 0.000 2.667 98 G HA2 0.431 4.395 3.960 0.007 0.000 0.310 98 G HA3 0.431 4.395 3.960 0.007 0.000 0.310 98 G C 0.215 175.357 174.900 0.403 0.000 1.259 98 G CA -0.430 44.918 45.100 0.413 0.000 1.019 98 G HN 0.909 nan 8.290 nan 0.000 0.496 99 S N -1.375 114.515 115.700 0.316 0.000 2.496 99 S HA 0.257 4.731 4.470 0.007 0.000 0.224 99 S C 0.662 175.374 174.600 0.186 0.000 0.996 99 S CA 0.176 58.522 58.200 0.243 0.000 0.927 99 S CB -0.265 63.055 63.200 0.199 0.000 0.774 99 S HN 0.300 nan 8.310 nan 0.000 0.524 100 L N 0.649 121.974 121.223 0.171 0.000 2.376 100 L HA 0.488 4.832 4.340 0.007 0.000 0.258 100 L C -0.095 176.831 176.870 0.093 0.000 1.013 100 L CA -0.849 54.058 54.840 0.112 0.000 0.822 100 L CB 1.641 43.756 42.059 0.093 0.000 1.388 100 L HN -0.197 nan 8.230 nan 0.000 0.413 101 D N 1.115 121.550 120.400 0.058 0.000 2.264 101 D HA -0.059 4.585 4.640 0.007 0.000 0.208 101 D C 1.664 177.974 176.300 0.016 0.000 0.966 101 D CA 1.104 55.130 54.000 0.043 0.000 0.864 101 D CB 0.146 40.960 40.800 0.024 0.000 0.933 101 D HN 0.788 nan 8.370 nan 0.000 0.499 102 G N 0.045 108.844 108.800 -0.001 0.000 3.026 102 G HA2 0.011 3.975 3.960 0.007 0.000 0.208 102 G HA3 0.011 3.975 3.960 0.007 0.000 0.208 102 G C 0.405 175.253 174.900 -0.088 0.000 1.169 102 G CA -0.079 44.991 45.100 -0.049 0.000 0.788 102 G HN 0.325 nan 8.290 nan 0.000 0.533 103 Q N -3.201 116.554 119.800 -0.075 0.000 2.534 103 Q HA 0.609 4.953 4.340 0.007 0.000 0.290 103 Q C 0.097 175.955 176.000 -0.237 0.000 0.991 103 Q CA -0.515 55.150 55.803 -0.231 0.000 0.783 103 Q CB 1.515 30.159 28.738 -0.158 0.000 1.470 103 Q HN 0.379 nan 8.270 nan 0.000 0.406 104 G N 0.556 108.963 108.800 -0.655 0.000 3.211 104 G HA2 -0.167 3.797 3.960 0.007 0.000 0.202 104 G HA3 -0.167 3.797 3.960 0.007 0.000 0.202 104 G C 0.079 174.852 174.900 -0.210 0.000 1.035 104 G CA 0.088 44.983 45.100 -0.341 0.000 0.846 104 G HN 1.123 nan 8.290 nan 0.000 0.464 105 S N 0.514 116.135 115.700 -0.132 0.000 2.593 105 S HA 0.584 5.058 4.470 0.007 0.000 0.269 105 S C 0.859 175.467 174.600 0.013 0.000 1.334 105 S CA 0.615 58.895 58.200 0.132 0.000 1.015 105 S CB 1.998 65.432 63.200 0.391 0.000 0.912 105 S HN 0.367 nan 8.310 nan 0.000 0.541 106 E N 0.650 120.950 120.200 0.167 0.000 2.079 106 E HA 0.030 4.384 4.350 0.007 0.000 0.191 106 E C -0.062 176.528 176.600 -0.017 0.000 0.961 106 E CA 0.474 56.920 56.400 0.076 0.000 0.823 106 E CB -0.224 29.468 29.700 -0.013 0.000 0.789 106 E HN 0.770 nan 8.360 nan 0.000 0.459 107 H N 0.755 119.935 119.070 0.184 0.000 2.690 107 H HA 0.109 4.669 4.556 0.006 0.000 0.365 107 H C 0.181 175.650 175.328 0.235 0.000 1.142 107 H CA 0.577 56.742 56.048 0.194 0.000 1.417 107 H CB 0.839 30.764 29.762 0.272 0.000 1.446 107 H HN 0.042 nan 8.280 nan 0.000 0.599 108 T N -1.216 113.449 114.554 0.185 0.000 2.916 108 T HA 0.624 4.978 4.350 0.007 0.000 0.292 108 T C -0.887 173.780 174.700 -0.055 0.000 1.064 108 T CA -1.027 61.074 62.100 0.002 0.000 1.011 108 T CB 1.240 70.058 68.868 -0.082 0.000 1.152 108 T HN 0.273 nan 8.240 nan 0.000 0.510 109 V N 2.235 122.055 119.914 -0.156 0.000 2.376 109 V HA 0.362 4.486 4.120 0.007 0.000 0.287 109 V C -0.559 175.439 176.094 -0.159 0.000 1.015 109 V CA -0.658 61.534 62.300 -0.181 0.000 0.834 109 V CB 0.807 32.558 31.823 -0.121 0.000 1.001 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 D N 4.709 125.016 120.400 -0.154 0.000 2.689 110 D HA -0.182 4.462 4.640 0.007 0.000 0.237 110 D C 1.064 177.305 176.300 -0.098 0.000 1.148 110 D CA 0.963 54.901 54.000 -0.102 0.000 0.656 110 D CB -0.466 40.291 40.800 -0.072 0.000 1.050 110 D HN 0.860 nan 8.370 nan 0.000 0.426 111 K N -2.739 117.596 120.400 -0.109 0.000 3.495 111 K HA -0.280 4.045 4.320 0.007 0.000 0.315 111 K C 0.594 177.106 176.600 -0.146 0.000 1.301 111 K CA 1.271 57.494 56.287 -0.107 0.000 0.985 111 K CB -1.207 31.246 32.500 -0.078 0.000 1.244 111 K HN 0.553 nan 8.250 nan 0.000 0.433 112 K N 2.412 122.697 120.400 -0.192 0.000 2.379 112 K HA 0.112 4.436 4.320 0.007 0.000 0.284 112 K C -0.271 176.107 176.600 -0.369 0.000 1.044 112 K CA 0.137 56.249 56.287 -0.291 0.000 0.974 112 K CB 0.535 32.816 32.500 -0.364 0.000 0.962 112 K HN 0.001 nan 8.250 nan 0.000 0.474 113 K N 3.084 123.264 120.400 -0.367 0.000 2.110 113 K HA 0.210 4.534 4.320 0.007 0.000 0.263 113 K C -0.843 175.477 176.600 -0.466 0.000 0.975 113 K CA -0.607 55.469 56.287 -0.352 0.000 0.895 113 K CB 0.862 33.174 32.500 -0.313 0.000 1.060 113 K HN 0.377 nan 8.250 nan 0.000 0.448 114 Y N -0.383 119.808 120.300 -0.182 0.000 2.545 114 Y HA 0.252 4.805 4.550 0.006 0.000 0.324 114 Y C 1.240 177.134 175.900 -0.010 0.000 1.220 114 Y CA -0.337 57.715 58.100 -0.079 0.000 1.290 114 Y CB 1.279 39.735 38.460 -0.007 0.000 1.355 114 Y HN 0.732 nan 8.280 nan 0.000 0.516 115 A N 0.698 123.659 122.820 0.236 0.000 2.014 115 A HA 0.408 4.733 4.320 0.007 0.000 0.218 115 A C 0.742 178.484 177.584 0.264 0.000 1.163 115 A CA 1.539 53.681 52.037 0.175 0.000 0.652 115 A CB -0.488 18.596 19.000 0.140 0.000 0.808 115 A HN 0.729 nan 8.150 nan 0.000 0.449 116 A N -1.588 121.440 122.820 0.345 0.000 2.581 116 A HA 0.670 4.994 4.320 0.007 0.000 0.290 116 A C -1.062 176.800 177.584 0.462 0.000 1.119 116 A CA -0.312 52.000 52.037 0.458 0.000 0.670 116 A CB 0.761 20.099 19.000 0.563 0.000 1.280 116 A HN 0.196 nan 8.150 nan 0.000 0.425 117 E N -0.000 120.481 120.200 0.468 0.000 2.275 117 E HA 0.510 4.864 4.350 0.007 0.000 0.270 117 E C -1.964 174.727 176.600 0.152 0.000 0.882 117 E CA -0.664 55.916 56.400 0.300 0.000 0.758 117 E CB 1.765 31.610 29.700 0.242 0.000 1.195 117 E HN 0.713 nan 8.360 nan 0.000 0.419 118 L N 4.717 125.952 121.223 0.021 0.000 2.289 118 L HA 0.409 4.753 4.340 0.007 0.000 0.285 118 L C -1.480 175.287 176.870 -0.171 0.000 1.049 118 L CA -0.074 54.576 54.840 -0.317 0.000 0.804 118 L CB 0.882 42.753 42.059 -0.314 0.000 1.195 118 L HN 0.627 nan 8.230 nan 0.000 0.428 119 H N 5.510 124.408 119.070 -0.288 0.000 2.587 119 H HA 0.467 5.027 4.556 0.006 0.000 0.325 119 H C -1.015 174.184 175.328 -0.215 0.000 1.012 119 H CA -0.871 55.071 56.048 -0.176 0.000 1.213 119 H CB 1.425 31.091 29.762 -0.160 0.000 1.431 119 H HN 0.506 nan 8.280 nan 0.000 0.492 120 L N 4.673 125.931 121.223 0.059 0.000 2.255 120 L HA 0.247 4.591 4.340 0.007 0.000 0.289 120 L C -0.432 176.441 176.870 0.005 0.000 1.046 120 L CA -0.625 54.236 54.840 0.036 0.000 0.816 120 L CB 1.045 43.166 42.059 0.103 0.000 1.197 120 L HN 0.367 nan 8.230 nan 0.000 0.427 121 V N 2.931 122.816 119.914 -0.048 0.000 2.407 121 V HA 0.348 4.472 4.120 0.007 0.000 0.278 121 V C -0.438 175.625 176.094 -0.052 0.000 1.037 121 V CA -0.588 61.740 62.300 0.048 0.000 0.900 121 V CB 0.851 32.787 31.823 0.189 0.000 0.983 121 V HN 0.626 nan 8.190 nan 0.000 0.459 122 H N 3.475 122.651 119.070 0.176 0.000 2.690 122 H HA 0.651 5.213 4.556 0.009 0.000 0.368 122 H C -0.746 174.830 175.328 0.413 0.000 1.150 122 H CA -0.671 55.511 56.048 0.224 0.000 1.174 122 H CB 1.633 31.473 29.762 0.129 0.000 1.684 122 H HN 0.788 nan 8.280 nan 0.000 0.538 123 W N 1.341 122.877 121.300 0.394 0.000 2.844 123 W HA 0.433 5.097 4.660 0.007 0.000 0.340 123 W C -0.855 175.677 176.519 0.022 0.000 1.093 123 W CA -0.908 56.593 57.345 0.261 0.000 1.212 123 W CB 1.075 30.693 29.460 0.262 0.000 1.422 123 W HN 0.459 nan 8.180 nan 0.000 0.515 124 N N 2.992 121.659 118.700 -0.054 0.000 2.431 124 N HA 0.043 4.787 4.740 0.007 0.000 0.265 124 N C 0.502 175.882 175.510 -0.217 0.000 1.184 124 N CA 0.443 53.106 53.050 -0.645 0.000 0.943 124 N CB 0.921 39.077 38.487 -0.553 0.000 1.080 124 N HN 0.528 nan 8.380 nan 0.000 0.477 128 Y N 1.780 122.135 120.300 0.090 0.000 2.466 128 Y HA 0.324 4.878 4.550 0.007 0.000 0.272 128 Y C 1.836 177.805 175.900 0.113 0.000 1.169 128 Y CA 0.853 59.001 58.100 0.080 0.000 1.285 128 Y CB 1.052 39.540 38.460 0.046 0.000 1.078 128 Y HN 0.499 nan 8.280 nan 0.000 0.523 129 G N 0.622 109.624 108.800 0.336 0.000 2.550 129 G HA2 -0.347 3.617 3.960 0.007 0.000 0.233 129 G HA3 -0.347 3.617 3.960 0.007 0.000 0.233 129 G C -0.040 174.961 174.900 0.169 0.000 1.170 129 G CA 0.631 45.890 45.100 0.264 0.000 0.693 129 G HN 0.528 nan 8.290 nan 0.000 0.512 130 D N -2.164 118.150 120.400 -0.142 0.000 2.615 130 D HA 0.576 5.220 4.640 0.007 0.000 0.267 130 D C 0.564 176.367 176.300 -0.827 0.000 1.236 130 D CA -0.332 53.282 54.000 -0.644 0.000 0.839 130 D CB 0.115 40.747 40.800 -0.280 0.000 1.380 130 D HN 0.242 nan 8.370 nan 0.000 0.433 131 F N 0.954 120.196 119.950 -1.179 0.000 2.134 131 F HA 0.091 4.625 4.527 0.012 0.000 0.299 131 F C 2.152 177.728 175.800 -0.373 0.000 1.097 131 F CA 2.266 59.746 58.000 -0.865 0.000 1.264 131 F CB -0.335 38.234 39.000 -0.718 0.000 1.001 131 F HN 0.530 nan 8.300 nan 0.000 0.479 132 G N 0.347 109.039 108.800 -0.180 0.000 2.432 132 G HA2 -0.212 3.752 3.960 0.007 0.000 0.219 132 G HA3 -0.212 3.752 3.960 0.007 0.000 0.219 132 G C 1.734 176.502 174.900 -0.220 0.000 1.135 132 G CA 0.601 45.612 45.100 -0.149 0.000 0.767 132 G HN 0.204 nan 8.290 nan 0.000 0.550 133 K N 0.779 121.052 120.400 -0.212 0.000 2.116 133 K HA 0.169 4.493 4.320 0.007 0.000 0.203 133 K C 2.886 179.302 176.600 -0.306 0.000 1.052 133 K CA 0.950 57.126 56.287 -0.185 0.000 0.952 133 K CB -0.596 31.864 32.500 -0.067 0.000 0.729 133 K HN 0.237 nan 8.250 nan 0.000 0.446 134 A N 1.724 124.366 122.820 -0.298 0.000 1.940 134 A HA -0.139 4.185 4.320 0.007 0.000 0.219 134 A C 2.289 179.627 177.584 -0.410 0.000 1.176 134 A CA 2.021 53.874 52.037 -0.306 0.000 0.631 134 A CB -0.828 18.153 19.000 -0.031 0.000 0.814 134 A HN 0.172 nan 8.150 nan 0.000 0.446 135 V N -2.653 116.966 119.914 -0.493 0.000 3.141 135 V HA -0.132 3.992 4.120 0.007 0.000 0.265 135 V C 1.502 177.438 176.094 -0.263 0.000 1.126 135 V CA 1.772 63.834 62.300 -0.397 0.000 1.141 135 V CB -1.017 30.553 31.823 -0.421 0.000 0.743 135 V HN 0.629 nan 8.190 nan 0.000 0.492 136 Q N 0.275 119.909 119.800 -0.277 0.000 2.365 136 Q HA 0.220 4.564 4.340 0.007 0.000 0.203 136 Q C -0.000 175.855 176.000 -0.242 0.000 0.929 136 Q CA 0.127 55.803 55.803 -0.212 0.000 0.948 136 Q CB 0.227 28.857 28.738 -0.179 0.000 1.043 136 Q HN 0.654 nan 8.270 nan 0.000 0.505 137 Q N 0.263 119.871 119.800 -0.320 0.000 2.342 137 Q HA 0.212 4.557 4.340 0.007 0.000 0.267 137 Q C -1.947 173.965 176.000 -0.147 0.000 1.038 137 Q CA -2.127 53.484 55.803 -0.320 0.000 0.832 137 Q CB 1.601 29.893 28.738 -0.744 0.000 1.323 137 Q HN -0.085 nan 8.270 nan 0.000 0.448 138 P HA -0.128 nan 4.420 nan 0.000 0.221 138 P C 0.168 177.490 177.300 0.036 0.000 1.150 138 P CA 1.266 64.365 63.100 -0.002 0.000 0.800 138 P CB 0.345 32.058 31.700 0.022 0.000 0.787 139 D N -1.181 119.270 120.400 0.084 0.000 2.643 139 D HA 0.155 4.799 4.640 0.007 0.000 0.244 139 D C 1.533 177.988 176.300 0.258 0.000 1.257 139 D CA -0.526 53.578 54.000 0.173 0.000 0.831 139 D CB -0.891 40.036 40.800 0.211 0.000 1.043 139 D HN 0.030 nan 8.370 nan 0.000 0.488 140 G N 0.089 108.958 108.800 0.115 0.000 2.453 140 G HA2 0.139 4.103 3.960 0.007 0.000 0.215 140 G HA3 0.139 4.103 3.960 0.007 0.000 0.215 140 G C 0.621 175.664 174.900 0.238 0.000 1.147 140 G CA 0.172 45.337 45.100 0.108 0.000 0.802 140 G HN 0.282 nan 8.290 nan 0.000 0.535 141 L N -0.070 121.275 121.223 0.203 0.000 2.341 141 L HA 0.750 5.094 4.340 0.007 0.000 0.267 141 L C -0.691 176.237 176.870 0.096 0.000 1.009 141 L CA -1.100 53.878 54.840 0.229 0.000 0.819 141 L CB 2.387 44.480 42.059 0.056 0.000 1.323 141 L HN 0.050 nan 8.230 nan 0.000 0.425 142 A N 2.008 124.842 122.820 0.023 0.000 2.353 142 A HA 0.738 5.062 4.320 0.007 0.000 0.299 142 A C -1.086 176.362 177.584 -0.227 0.000 1.089 142 A CA -0.437 51.397 52.037 -0.338 0.000 0.736 142 A CB 1.623 20.146 19.000 -0.794 0.000 1.195 142 A HN 0.341 nan 8.150 nan 0.000 0.447 143 V N 3.181 122.798 119.914 -0.495 0.000 2.417 143 V HA 0.389 4.514 4.120 0.007 0.000 0.291 143 V C -0.496 175.418 176.094 -0.300 0.000 1.024 143 V CA -0.582 61.443 62.300 -0.457 0.000 0.861 143 V CB 1.431 32.615 31.823 -1.064 0.000 0.985 143 V HN 0.805 nan 8.190 nan 0.000 0.436 144 L N 4.704 125.901 121.223 -0.044 0.000 2.265 144 L HA 0.745 5.089 4.340 0.007 0.000 0.288 144 L C 0.632 177.575 176.870 0.121 0.000 1.058 144 L CA 0.485 55.333 54.840 0.013 0.000 0.809 144 L CB 0.846 42.939 42.059 0.057 0.000 1.179 144 L HN 0.754 nan 8.230 nan 0.000 0.429 145 G N 6.196 115.095 108.800 0.165 0.000 2.372 145 G HA2 0.640 4.604 3.960 0.007 0.000 0.323 145 G HA3 0.640 4.604 3.960 0.007 0.000 0.323 145 G C -0.954 173.914 174.900 -0.053 0.000 1.152 145 G CA -0.372 44.866 45.100 0.231 0.000 0.906 145 G HN 0.553 nan 8.290 nan 0.000 0.460 146 I N 1.625 122.149 120.570 -0.078 0.000 2.466 146 I HA 0.343 4.517 4.170 0.007 0.000 0.289 146 I C -0.781 175.243 176.117 -0.156 0.000 1.026 146 I CA -0.699 60.515 61.300 -0.142 0.000 1.078 146 I CB 2.099 40.078 38.000 -0.034 0.000 1.249 146 I HN 0.260 nan 8.210 nan 0.000 0.429 147 F N 5.943 125.873 119.950 -0.033 0.000 2.389 147 F HA 0.380 4.910 4.527 0.006 0.000 0.337 147 F C -0.080 175.658 175.800 -0.103 0.000 1.112 147 F CA -0.411 57.489 58.000 -0.166 0.000 1.192 147 F CB 0.604 39.166 39.000 -0.731 0.000 1.185 147 F HN 0.123 nan 8.300 nan 0.000 0.552 148 L N 3.431 124.797 121.223 0.239 0.000 2.313 148 L HA 0.437 4.781 4.340 0.007 0.000 0.283 148 L C -0.331 176.684 176.870 0.241 0.000 1.013 148 L CA -0.688 54.279 54.840 0.212 0.000 0.816 148 L CB 1.521 43.732 42.059 0.253 0.000 1.236 148 L HN 0.581 nan 8.230 nan 0.000 0.419 149 K N 2.003 122.520 120.400 0.195 0.000 2.267 149 K HA 0.787 5.111 4.320 0.007 0.000 0.246 149 K C -1.106 175.562 176.600 0.112 0.000 0.954 149 K CA -0.926 55.494 56.287 0.222 0.000 0.824 149 K CB 2.014 34.676 32.500 0.271 0.000 1.167 149 K HN 0.146 nan 8.250 nan 0.000 0.431 150 V N 2.018 121.980 119.914 0.081 0.000 2.488 150 V HA 0.454 4.578 4.120 0.007 0.000 0.277 150 V C 0.590 176.700 176.094 0.028 0.000 1.046 150 V CA 0.812 63.130 62.300 0.031 0.000 0.986 150 V CB 0.420 32.250 31.823 0.011 0.000 0.989 150 V HN 1.111 nan 8.190 nan 0.000 0.475 151 G N 3.697 112.506 108.800 0.015 0.000 3.074 151 G HA2 0.219 4.183 3.960 0.007 0.000 0.127 151 G HA3 0.219 4.183 3.960 0.007 0.000 0.127 151 G C -0.209 174.694 174.900 0.005 0.000 1.216 151 G CA 0.007 45.115 45.100 0.014 0.000 1.390 151 G HN 0.568 nan 8.290 nan 0.000 0.676 152 S N 0.587 116.293 115.700 0.009 0.000 2.614 152 S HA 0.639 5.113 4.470 0.007 0.000 0.265 152 S C 0.643 175.244 174.600 0.002 0.000 1.303 152 S CA 0.204 58.407 58.200 0.005 0.000 1.000 152 S CB 1.310 64.515 63.200 0.009 0.000 0.935 152 S HN 1.211 nan 8.310 nan 0.000 0.551 153 A N 1.123 123.942 122.820 -0.001 0.000 2.386 153 A HA 0.444 4.768 4.320 0.007 0.000 0.248 153 A C 0.094 177.687 177.584 0.015 0.000 1.082 153 A CA -0.157 51.879 52.037 -0.003 0.000 0.789 153 A CB -0.000 18.997 19.000 -0.004 0.000 1.025 153 A HN 0.580 nan 8.150 nan 0.000 0.490 154 K N 2.487 122.902 120.400 0.025 0.000 2.334 154 K HA 0.468 4.792 4.320 0.007 0.000 0.265 154 K C -2.312 174.328 176.600 0.066 0.000 1.039 154 K CA -2.053 54.265 56.287 0.051 0.000 0.920 154 K CB 1.205 33.750 32.500 0.074 0.000 1.160 154 K HN 0.284 nan 8.250 nan 0.000 0.451 155 P HA -0.102 nan 4.420 nan 0.000 0.215 155 P C 0.912 178.275 177.300 0.104 0.000 1.153 155 P CA 1.125 64.265 63.100 0.065 0.000 0.853 155 P CB 0.243 31.970 31.700 0.045 0.000 0.788 156 G N -0.631 108.237 108.800 0.113 0.000 2.535 156 G HA2 -0.195 3.769 3.960 0.007 0.000 0.218 156 G HA3 -0.195 3.769 3.960 0.007 0.000 0.218 156 G C 1.277 176.371 174.900 0.324 0.000 1.122 156 G CA 0.223 45.420 45.100 0.162 0.000 0.769 156 G HN 0.238 nan 8.290 nan 0.000 0.549 157 L N -0.378 121.005 121.223 0.268 0.000 2.529 157 L HA 0.316 4.660 4.340 0.007 0.000 0.223 157 L C 2.423 179.446 176.870 0.255 0.000 1.113 157 L CA 0.922 55.950 54.840 0.315 0.000 0.861 157 L CB 0.140 42.330 42.059 0.219 0.000 1.012 157 L HN 0.176 nan 8.230 nan 0.000 0.461 158 Q N 0.131 120.050 119.800 0.198 0.000 2.167 158 Q HA -0.200 4.144 4.340 0.007 0.000 0.202 158 Q C 2.112 178.211 176.000 0.165 0.000 0.970 158 Q CA 1.710 57.592 55.803 0.132 0.000 0.855 158 Q CB -0.041 28.751 28.738 0.090 0.000 0.911 158 Q HN 0.425 nan 8.270 nan 0.000 0.438 159 K N -1.097 119.463 120.400 0.267 0.000 2.103 159 K HA -0.112 4.212 4.320 0.007 0.000 0.207 159 K C 1.853 178.654 176.600 0.336 0.000 1.048 159 K CA 1.337 57.811 56.287 0.313 0.000 0.930 159 K CB -0.020 32.733 32.500 0.422 0.000 0.716 159 K HN 0.073 nan 8.250 nan 0.000 0.444 160 V N 0.353 120.429 119.914 0.270 0.000 2.270 160 V HA -0.224 3.900 4.120 0.007 0.000 0.245 160 V C 2.168 178.192 176.094 -0.118 0.000 1.043 160 V CA 1.492 63.789 62.300 -0.005 0.000 1.014 160 V CB -0.340 31.514 31.823 0.051 0.000 0.645 160 V HN 0.078 nan 8.190 nan 0.000 0.447 161 V N 0.375 120.277 119.914 -0.019 0.000 2.324 161 V HA -0.299 3.825 4.120 0.007 0.000 0.250 161 V C 2.266 178.307 176.094 -0.088 0.000 1.060 161 V CA 2.306 64.566 62.300 -0.066 0.000 1.042 161 V CB -0.724 31.080 31.823 -0.031 0.000 0.650 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N 0.041 120.426 120.400 -0.025 0.000 2.219 162 D HA -0.095 4.549 4.640 0.007 0.000 0.205 162 D C 1.907 178.181 176.300 -0.044 0.000 0.970 162 D CA 1.576 55.565 54.000 -0.018 0.000 0.851 162 D CB -0.091 40.729 40.800 0.033 0.000 0.943 162 D HN 0.550 nan 8.370 nan 0.000 0.488 163 V N -1.543 118.329 119.914 -0.070 0.000 3.623 163 V HA 0.110 4.234 4.120 0.007 0.000 0.271 163 V C 2.028 177.996 176.094 -0.211 0.000 1.248 163 V CA 0.263 62.498 62.300 -0.108 0.000 1.156 163 V CB -0.742 31.027 31.823 -0.090 0.000 0.870 163 V HN 0.058 nan 8.190 nan 0.000 0.453 164 L N -0.051 121.007 121.223 -0.274 0.000 2.201 164 L HA -0.079 4.265 4.340 0.007 0.000 0.212 164 L C 2.416 179.156 176.870 -0.216 0.000 1.105 164 L CA 1.531 56.163 54.840 -0.346 0.000 0.775 164 L CB -0.698 41.114 42.059 -0.412 0.000 0.913 164 L HN 0.304 nan 8.230 nan 0.000 0.440 165 D N -0.137 120.174 120.400 -0.149 0.000 2.158 165 D HA -0.157 4.487 4.640 0.007 0.000 0.197 165 D C 2.243 178.489 176.300 -0.090 0.000 0.995 165 D CA 1.416 55.356 54.000 -0.100 0.000 0.846 165 D CB 0.010 40.767 40.800 -0.072 0.000 0.941 165 D HN 0.215 nan 8.370 nan 0.000 0.456 166 S N 0.108 115.750 115.700 -0.098 0.000 2.515 166 S HA -0.005 4.469 4.470 0.007 0.000 0.231 166 S C 1.583 176.130 174.600 -0.090 0.000 0.987 166 S CA 0.188 58.340 58.200 -0.080 0.000 0.936 166 S CB 0.025 63.184 63.200 -0.069 0.000 0.766 166 S HN 0.446 nan 8.310 nan 0.000 0.528 167 I N -1.744 118.752 120.570 -0.123 0.000 3.083 167 I HA 0.464 4.638 4.170 0.007 0.000 0.336 167 I C 0.842 176.900 176.117 -0.099 0.000 1.497 167 I CA -0.482 60.750 61.300 -0.113 0.000 0.936 167 I CB 0.420 38.329 38.000 -0.151 0.000 1.671 167 I HN -0.145 nan 8.210 nan 0.000 0.535 168 K N 1.614 121.967 120.400 -0.079 0.000 2.147 168 K HA -0.020 4.304 4.320 0.007 0.000 0.205 168 K C 0.732 177.311 176.600 -0.035 0.000 1.049 168 K CA 1.771 58.019 56.287 -0.064 0.000 0.936 168 K CB 0.157 32.628 32.500 -0.049 0.000 0.722 168 K HN 0.713 nan 8.250 nan 0.000 0.446 169 T N -1.800 112.739 114.554 -0.024 0.000 2.942 169 T HA 0.256 4.610 4.350 0.007 0.000 0.289 169 T C -0.690 174.010 174.700 -0.000 0.000 1.044 169 T CA -1.118 60.981 62.100 -0.002 0.000 1.023 169 T CB 1.785 70.655 68.868 0.003 0.000 1.123 169 T HN 0.060 nan 8.240 nan 0.000 0.512 170 K N 0.053 120.464 120.400 0.018 0.000 2.511 170 K HA 0.328 4.653 4.320 0.007 0.000 0.280 170 K C 1.445 178.044 176.600 -0.001 0.000 1.008 170 K CA 1.330 57.626 56.287 0.016 0.000 1.050 170 K CB -0.687 31.832 32.500 0.031 0.000 0.889 170 K HN 1.139 nan 8.250 nan 0.000 0.484 171 G N 2.862 111.655 108.800 -0.012 0.000 2.199 171 G HA2 -0.233 3.731 3.960 0.007 0.000 0.254 171 G HA3 -0.233 3.731 3.960 0.007 0.000 0.254 171 G C -0.269 174.616 174.900 -0.024 0.000 0.982 171 G CA 0.050 45.140 45.100 -0.017 0.000 0.632 171 G HN 0.559 nan 8.290 nan 0.000 0.529 172 K N 1.367 121.750 120.400 -0.028 0.000 2.326 172 K HA 0.521 4.845 4.320 0.007 0.000 0.275 172 K C 0.539 177.109 176.600 -0.051 0.000 1.018 172 K CA 0.732 56.996 56.287 -0.038 0.000 0.962 172 K CB 1.419 33.893 32.500 -0.044 0.000 0.953 172 K HN 0.802 nan 8.250 nan 0.000 0.475 173 S N -0.187 115.482 115.700 -0.051 0.000 2.595 173 S HA 0.852 5.326 4.470 0.007 0.000 0.281 173 S C -1.144 173.424 174.600 -0.054 0.000 1.117 173 S CA -0.971 57.192 58.200 -0.061 0.000 0.873 173 S CB 2.242 65.411 63.200 -0.051 0.000 1.108 173 S HN 0.635 nan 8.310 nan 0.000 0.477 174 A N 1.036 123.820 122.820 -0.059 0.000 2.539 174 A HA 0.702 5.026 4.320 0.007 0.000 0.296 174 A C -1.332 176.259 177.584 0.011 0.000 1.073 174 A CA -0.860 51.161 52.037 -0.026 0.000 0.700 174 A CB 0.888 19.869 19.000 -0.031 0.000 1.296 174 A HN 0.803 nan 8.150 nan 0.000 0.405 175 D N 0.392 120.811 120.400 0.031 0.000 2.488 175 D HA 0.278 4.922 4.640 0.007 0.000 0.238 175 D C -1.106 175.283 176.300 0.149 0.000 1.138 175 D CA 1.385 55.416 54.000 0.051 0.000 0.873 175 D CB 0.476 41.291 40.800 0.025 0.000 1.183 175 D HN 0.335 nan 8.370 nan 0.000 0.458 176 F N 1.828 121.727 119.950 -0.086 0.000 2.872 176 F HA 0.089 4.627 4.527 0.018 0.000 0.363 176 F C -0.160 175.600 175.800 -0.067 0.000 1.357 176 F CA -0.548 57.400 58.000 -0.087 0.000 1.174 176 F CB 0.431 39.340 39.000 -0.152 0.000 1.860 176 F HN 0.107 nan 8.300 nan 0.000 0.615 177 T N -1.266 113.179 114.554 -0.181 0.000 2.902 177 T HA 0.357 4.711 4.350 0.007 0.000 0.280 177 T C 0.414 175.001 174.700 -0.188 0.000 0.992 177 T CA -0.297 61.716 62.100 -0.145 0.000 1.015 177 T CB 1.230 70.055 68.868 -0.073 0.000 1.044 177 T HN 0.474 nan 8.240 nan 0.000 0.520 178 N N -1.292 117.354 118.700 -0.089 0.000 2.725 178 N HA -0.185 4.559 4.740 0.007 0.000 0.249 178 N C -0.998 174.480 175.510 -0.054 0.000 1.103 178 N CA 0.446 53.463 53.050 -0.056 0.000 0.707 178 N CB -1.770 36.680 38.487 -0.061 0.000 1.043 178 N HN 0.635 nan 8.380 nan 0.000 0.553 179 F N 1.541 121.377 119.950 -0.189 0.000 2.410 179 F HA 0.330 4.866 4.527 0.015 0.000 0.348 179 F C 0.314 176.190 175.800 0.128 0.000 1.106 179 F CA -0.967 56.981 58.000 -0.087 0.000 1.163 179 F CB 0.764 39.703 39.000 -0.102 0.000 1.129 179 F HN -0.013 nan 8.300 nan 0.000 0.516 180 D N 8.441 128.413 120.400 -0.714 0.000 2.373 180 D HA 0.302 4.946 4.640 0.007 0.000 0.227 180 D C -1.912 174.100 176.300 -0.480 0.000 1.091 180 D CA -2.591 51.185 54.000 -0.373 0.000 0.840 180 D CB 1.664 42.320 40.800 -0.241 0.000 1.060 180 D HN 0.272 nan 8.370 nan 0.000 0.502 181 P HA -0.009 nan 4.420 nan 0.000 0.237 181 P C 1.006 178.350 177.300 0.073 0.000 1.178 181 P CA 0.269 63.417 63.100 0.081 0.000 0.766 181 P CB 0.405 32.128 31.700 0.039 0.000 0.876 182 R N -0.059 120.488 120.500 0.078 0.000 2.152 182 R HA -0.018 4.326 4.340 0.007 0.000 0.232 182 R C 2.420 178.733 176.300 0.021 0.000 1.117 182 R CA 1.299 57.450 56.100 0.085 0.000 0.981 182 R CB -1.040 29.294 30.300 0.057 0.000 0.870 182 R HN 0.228 nan 8.270 nan 0.000 0.451 183 G N 0.407 109.188 108.800 -0.033 0.000 2.708 183 G HA2 -0.121 3.843 3.960 0.007 0.000 0.210 183 G HA3 -0.121 3.843 3.960 0.007 0.000 0.210 183 G C 1.143 176.077 174.900 0.057 0.000 1.141 183 G CA 0.206 45.302 45.100 -0.007 0.000 0.788 183 G HN 0.189 nan 8.290 nan 0.000 0.531 184 L N -0.194 121.070 121.223 0.069 0.000 2.640 184 L HA 0.384 4.728 4.340 0.007 0.000 0.230 184 L C 0.617 177.518 176.870 0.052 0.000 1.123 184 L CA -0.245 54.645 54.840 0.084 0.000 0.900 184 L CB 0.104 42.187 42.059 0.039 0.000 1.146 184 L HN 0.058 nan 8.230 nan 0.000 0.484 185 L N 1.286 122.533 121.223 0.039 0.000 2.399 185 L HA 0.342 4.686 4.340 0.007 0.000 0.266 185 L C -1.816 175.061 176.870 0.011 0.000 1.114 185 L CA -1.832 53.019 54.840 0.019 0.000 0.804 185 L CB 0.495 42.556 42.059 0.003 0.000 1.146 185 L HN -0.147 nan 8.230 nan 0.000 0.451 186 P HA 0.037 nan 4.420 nan 0.000 0.275 186 P C 0.121 177.409 177.300 -0.020 0.000 1.266 186 P CA -0.432 62.664 63.100 -0.007 0.000 0.793 186 P CB 0.791 32.482 31.700 -0.015 0.000 1.074 187 E N 0.025 120.211 120.200 -0.024 0.000 2.072 187 E HA -0.084 4.270 4.350 0.007 0.000 0.191 187 E C 0.517 177.090 176.600 -0.045 0.000 0.985 187 E CA 0.619 57.001 56.400 -0.031 0.000 0.801 187 E CB -0.057 29.626 29.700 -0.028 0.000 0.750 187 E HN 0.387 nan 8.360 nan 0.000 0.452 188 S N -0.471 115.193 115.700 -0.060 0.000 2.578 188 S HA 0.275 4.749 4.470 0.007 0.000 0.283 188 S C 0.399 174.954 174.600 -0.075 0.000 1.195 188 S CA -0.780 57.373 58.200 -0.078 0.000 1.050 188 S CB 1.252 64.383 63.200 -0.116 0.000 1.012 188 S HN 0.329 nan 8.310 nan 0.000 0.511 189 L N 2.558 123.747 121.223 -0.057 0.000 2.818 189 L HA 0.325 4.669 4.340 0.007 0.000 0.243 189 L C -0.207 176.695 176.870 0.055 0.000 1.185 189 L CA -0.353 54.476 54.840 -0.019 0.000 0.988 189 L CB -0.107 41.939 42.059 -0.023 0.000 1.292 189 L HN 0.569 nan 8.230 nan 0.000 0.519 190 D N 1.267 121.627 120.400 -0.066 0.000 2.443 190 D HA 0.198 4.842 4.640 0.007 0.000 0.239 190 D C -0.419 175.827 176.300 -0.090 0.000 1.136 190 D CA 0.784 54.700 54.000 -0.139 0.000 0.879 190 D CB 0.677 41.168 40.800 -0.514 0.000 1.195 190 D HN 0.135 nan 8.370 nan 0.000 0.443 191 Y N -1.681 118.570 120.300 -0.081 0.000 2.670 191 Y HA 0.597 5.152 4.550 0.007 0.000 0.334 191 Y C -1.363 174.502 175.900 -0.058 0.000 1.185 191 Y CA -1.476 56.566 58.100 -0.097 0.000 1.053 191 Y CB 0.994 39.446 38.460 -0.015 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.775 122.321 121.300 0.409 0.000 2.578 192 W HA 0.643 5.307 4.660 0.006 0.000 0.346 192 W C -0.645 176.109 176.519 0.392 0.000 1.075 192 W CA -0.717 56.808 57.345 0.299 0.000 1.233 192 W CB 2.225 31.832 29.460 0.246 0.000 1.358 192 W HN 0.717 nan 8.180 nan 0.000 0.574 193 T N 2.091 116.986 114.554 0.569 0.000 2.923 193 T HA 0.635 4.989 4.350 0.007 0.000 0.311 193 T C -1.767 173.192 174.700 0.431 0.000 1.183 193 T CA -0.263 62.101 62.100 0.440 0.000 1.020 193 T CB 1.370 70.453 68.868 0.358 0.000 1.165 193 T HN 0.333 nan 8.240 nan 0.000 0.482 194 Y N 1.837 122.276 120.300 0.232 0.000 2.624 194 Y HA 0.775 5.328 4.550 0.006 0.000 0.334 194 Y C -3.279 172.755 175.900 0.223 0.000 1.155 194 Y CA -2.572 55.642 58.100 0.190 0.000 1.046 194 Y CB 0.738 39.294 38.460 0.159 0.000 1.316 194 Y HN 0.408 nan 8.280 nan 0.000 0.457 195 P HA 0.527 nan 4.420 nan 0.000 0.286 195 P C -0.407 176.980 177.300 0.144 0.000 1.269 195 P CA 0.376 63.517 63.100 0.068 0.000 0.787 195 P CB 1.851 33.623 31.700 0.120 0.000 0.920 196 G N 1.472 110.349 108.800 0.129 0.000 2.896 196 G HA2 0.633 4.597 3.960 0.007 0.000 0.247 196 G HA3 0.633 4.597 3.960 0.007 0.000 0.247 196 G C -1.057 174.019 174.900 0.294 0.000 1.187 196 G CA -0.356 44.932 45.100 0.314 0.000 0.837 196 G HN 0.645 nan 8.290 nan 0.000 0.559 197 S N -1.307 114.644 115.700 0.419 0.000 2.661 197 S HA 0.719 5.193 4.470 0.007 0.000 0.285 197 S C -0.386 174.441 174.600 0.378 0.000 1.138 197 S CA -0.745 57.626 58.200 0.286 0.000 0.855 197 S CB 1.143 64.455 63.200 0.188 0.000 1.136 197 S HN 0.660 nan 8.310 nan 0.000 0.484 198 L N 1.578 122.922 121.223 0.201 0.000 2.506 198 L HA 0.200 4.544 4.340 0.007 0.000 0.281 198 L C 1.719 178.714 176.870 0.209 0.000 1.228 198 L CA 0.186 55.150 54.840 0.207 0.000 0.850 198 L CB 0.321 42.419 42.059 0.065 0.000 1.110 198 L HN 1.083 nan 8.230 nan 0.000 0.496 199 T N -3.493 111.227 114.554 0.277 0.000 3.086 199 T HA 0.094 4.448 4.350 0.007 0.000 0.250 199 T C 0.498 175.294 174.700 0.160 0.000 1.074 199 T CA 0.079 62.321 62.100 0.237 0.000 0.988 199 T CB -0.251 68.771 68.868 0.257 0.000 0.988 199 T HN 0.735 nan 8.240 nan 0.000 0.530 200 T N -0.867 113.630 114.554 -0.096 0.000 2.916 200 T HA 0.645 4.999 4.350 0.007 0.000 0.292 200 T C -3.376 170.729 174.700 -0.993 0.000 1.055 200 T CA -2.519 59.176 62.100 -0.676 0.000 1.009 200 T CB 1.669 70.163 68.868 -0.624 0.000 1.118 200 T HN -0.232 nan 8.240 nan 0.000 0.497 201 P HA 0.126 nan 4.420 nan 0.000 0.265 201 P C -1.701 174.972 177.300 -1.045 0.000 1.187 201 P CA -0.942 61.090 63.100 -1.779 0.000 0.766 201 P CB 0.035 30.013 31.700 -2.870 0.000 0.820 202 P HA 0.113 nan 4.420 nan 0.000 0.255 202 P C 0.117 177.190 177.300 -0.377 0.000 1.301 202 P CA 0.148 62.871 63.100 -0.628 0.000 0.817 202 P CB -0.060 31.540 31.700 -0.167 0.000 1.259 203 L N -2.748 118.270 121.223 -0.342 0.000 3.865 203 L HA -0.207 4.137 4.340 0.007 0.000 0.408 203 L C 0.291 177.137 176.870 -0.040 0.000 1.209 203 L CA 0.071 54.821 54.840 -0.151 0.000 0.940 203 L CB -2.333 39.656 42.059 -0.118 0.000 1.971 203 L HN 0.084 nan 8.230 nan 0.000 0.899 204 L N 0.725 121.919 121.223 -0.049 0.000 2.485 204 L HA 0.038 4.382 4.340 0.007 0.000 0.275 204 L C 1.242 178.119 176.870 0.011 0.000 1.207 204 L CA 0.364 55.192 54.840 -0.021 0.000 0.855 204 L CB 0.240 42.269 42.059 -0.051 0.000 1.114 204 L HN 0.149 nan 8.230 nan 0.000 0.485 205 E N 2.401 122.614 120.200 0.021 0.000 1.979 205 E HA 0.076 4.430 4.350 0.007 0.000 0.285 205 E C 0.137 176.748 176.600 0.019 0.000 1.188 205 E CA -0.245 56.183 56.400 0.047 0.000 1.214 205 E CB 0.053 29.788 29.700 0.058 0.000 1.210 205 E HN 0.703 nan 8.360 nan 0.000 0.477 206 C N -1.196 118.102 119.300 -0.002 0.000 3.240 206 C HA 0.423 4.887 4.460 0.007 0.000 0.271 206 C C 0.362 175.328 174.990 -0.039 0.000 1.534 206 C CA -0.682 58.314 59.018 -0.037 0.000 1.796 206 C CB -1.007 26.677 27.740 -0.094 0.000 2.892 206 C HN 0.143 nan 8.230 nan 0.000 0.566 207 V N 1.857 121.743 119.914 -0.047 0.000 2.448 207 V HA 0.452 4.576 4.120 0.007 0.000 0.295 207 V C 0.064 176.040 176.094 -0.197 0.000 1.025 207 V CA 0.277 62.464 62.300 -0.188 0.000 0.859 207 V CB 1.818 33.417 31.823 -0.374 0.000 0.988 207 V HN 0.426 nan 8.190 nan 0.000 0.431 208 T N 4.653 119.059 114.554 -0.246 0.000 2.727 208 T HA 0.270 4.624 4.350 0.007 0.000 0.298 208 T C -0.478 173.993 174.700 -0.381 0.000 0.942 208 T CA 0.017 61.974 62.100 -0.239 0.000 0.997 208 T CB 0.003 68.748 68.868 -0.205 0.000 0.917 208 T HN 0.556 nan 8.240 nan 0.000 0.487 209 W N 3.601 124.685 121.300 -0.361 0.000 2.316 209 W HA 0.532 5.194 4.660 0.003 0.000 0.311 209 W C 0.036 176.430 176.519 -0.208 0.000 1.217 209 W CA -0.754 56.386 57.345 -0.343 0.000 1.199 209 W CB 0.504 29.600 29.460 -0.607 0.000 1.202 209 W HN 0.467 nan 8.180 nan 0.000 0.528 210 I N 4.745 125.357 120.570 0.070 0.000 2.437 210 I HA 0.196 4.370 4.170 0.007 0.000 0.279 210 I C -0.772 175.420 176.117 0.126 0.000 1.028 210 I CA -0.779 60.535 61.300 0.025 0.000 1.142 210 I CB 0.753 38.602 38.000 -0.252 0.000 1.266 210 I HN -0.070 nan 8.210 nan 0.000 0.461 211 V N 7.004 127.069 119.914 0.251 0.000 2.370 211 V HA 0.371 4.495 4.120 0.007 0.000 0.283 211 V C 0.356 176.603 176.094 0.255 0.000 1.023 211 V CA -0.625 61.788 62.300 0.187 0.000 0.857 211 V CB 1.581 33.495 31.823 0.152 0.000 0.985 211 V HN 0.486 nan 8.190 nan 0.000 0.443 212 L N 4.429 125.701 121.223 0.081 0.000 2.416 212 L HA 0.276 4.621 4.340 0.007 0.000 0.272 212 L C 1.674 178.588 176.870 0.074 0.000 1.161 212 L CA -0.052 54.815 54.840 0.045 0.000 0.845 212 L CB 0.518 42.569 42.059 -0.013 0.000 1.119 212 L HN 0.714 nan 8.230 nan 0.000 0.464 213 K N 2.479 122.778 120.400 -0.168 0.000 2.097 213 K HA -0.092 4.232 4.320 0.007 0.000 0.205 213 K C 0.703 177.301 176.600 -0.004 0.000 1.050 213 K CA 0.951 57.075 56.287 -0.272 0.000 0.938 213 K CB 0.241 32.231 32.500 -0.850 0.000 0.718 213 K HN 0.643 nan 8.250 nan 0.000 0.442 214 E N 1.926 122.087 120.200 -0.065 0.000 2.194 214 E HA 0.178 4.532 4.350 0.007 0.000 0.284 214 E C -2.434 174.183 176.600 0.029 0.000 1.035 214 E CA -2.728 53.659 56.400 -0.022 0.000 0.836 214 E CB 1.102 30.763 29.700 -0.065 0.000 1.070 214 E HN 0.092 nan 8.360 nan 0.000 0.401 215 P HA 0.172 nan 4.420 nan 0.000 0.276 215 P C -0.511 176.808 177.300 0.033 0.000 1.252 215 P CA -0.265 62.843 63.100 0.013 0.000 0.802 215 P CB 0.534 32.181 31.700 -0.088 0.000 1.035 216 I N -2.670 117.931 120.570 0.051 0.000 2.577 216 I HA 0.588 4.763 4.170 0.007 0.000 0.305 216 I C -0.034 176.126 176.117 0.073 0.000 0.986 216 I CA -0.658 60.679 61.300 0.061 0.000 1.189 216 I CB 1.741 39.787 38.000 0.077 0.000 1.355 216 I HN 0.075 nan 8.210 nan 0.000 0.476 217 S N 3.239 118.976 115.700 0.061 0.000 2.508 217 S HA 0.694 5.168 4.470 0.007 0.000 0.284 217 S C -0.383 174.241 174.600 0.041 0.000 1.192 217 S CA -0.584 57.649 58.200 0.054 0.000 1.070 217 S CB 1.120 64.345 63.200 0.041 0.000 1.004 217 S HN 0.648 nan 8.310 nan 0.000 0.493 218 V N 2.318 122.245 119.914 0.022 0.000 3.001 218 V HA 0.902 5.026 4.120 0.007 0.000 0.314 218 V C -0.029 176.038 176.094 -0.045 0.000 1.099 218 V CA -0.957 61.330 62.300 -0.023 0.000 0.989 218 V CB 1.535 33.313 31.823 -0.075 0.000 1.040 218 V HN 0.870 nan 8.190 nan 0.000 0.434 219 S N 0.996 116.655 115.700 -0.067 0.000 2.652 219 S HA 0.339 4.813 4.470 0.007 0.000 0.270 219 S C 1.320 175.862 174.600 -0.096 0.000 1.243 219 S CA 0.366 58.528 58.200 -0.063 0.000 0.999 219 S CB 1.260 64.429 63.200 -0.052 0.000 0.973 219 S HN 1.393 nan 8.310 nan 0.000 0.544 220 S N 0.589 116.247 115.700 -0.070 0.000 2.383 220 S HA -0.173 4.302 4.470 0.007 0.000 0.229 220 S C 1.612 176.149 174.600 -0.106 0.000 1.030 220 S CA 1.869 60.023 58.200 -0.077 0.000 1.002 220 S CB -0.808 62.366 63.200 -0.044 0.000 0.829 220 S HN 0.803 nan 8.310 nan 0.000 0.467 221 E N 0.866 121.010 120.200 -0.093 0.000 2.110 221 E HA -0.105 4.249 4.350 0.007 0.000 0.193 221 E C 2.383 178.890 176.600 -0.154 0.000 0.988 221 E CA 1.224 57.565 56.400 -0.099 0.000 0.804 221 E CB -0.172 29.486 29.700 -0.070 0.000 0.745 221 E HN 0.613 nan 8.360 nan 0.000 0.458 222 Q N -0.220 119.466 119.800 -0.190 0.000 2.046 222 Q HA -0.117 4.227 4.340 0.007 0.000 0.200 222 Q C 2.234 177.910 176.000 -0.541 0.000 0.975 222 Q CA 1.539 57.167 55.803 -0.291 0.000 0.836 222 Q CB -0.004 28.582 28.738 -0.254 0.000 0.896 222 Q HN 0.193 nan 8.270 nan 0.000 0.428 223 V N 0.932 120.505 119.914 -0.568 0.000 2.515 223 V HA -0.217 3.907 4.120 0.007 0.000 0.250 223 V C 2.139 177.963 176.094 -0.449 0.000 1.058 223 V CA 0.951 62.797 62.300 -0.757 0.000 1.064 223 V CB -0.454 31.124 31.823 -0.408 0.000 0.675 223 V HN 0.323 nan 8.190 nan 0.000 0.461 224 L N 0.076 121.146 121.223 -0.255 0.000 2.079 224 L HA -0.171 4.173 4.340 0.007 0.000 0.210 224 L C 2.327 179.123 176.870 -0.123 0.000 1.081 224 L CA 1.893 56.653 54.840 -0.134 0.000 0.752 224 L CB -1.121 40.883 42.059 -0.091 0.000 0.896 224 L HN 0.291 nan 8.230 nan 0.000 0.433 225 K N -1.783 118.517 120.400 -0.167 0.000 2.288 225 K HA -0.092 4.232 4.320 0.007 0.000 0.201 225 K C 1.868 178.424 176.600 -0.074 0.000 1.048 225 K CA 0.622 56.840 56.287 -0.115 0.000 0.956 225 K CB -0.131 32.296 32.500 -0.120 0.000 0.746 225 K HN 0.041 nan 8.250 nan 0.000 0.461 226 F N 1.035 120.715 119.950 -0.449 0.000 2.134 226 F HA -0.090 4.448 4.527 0.018 0.000 0.299 226 F C 1.633 177.175 175.800 -0.430 0.000 1.097 226 F CA 1.192 58.741 58.000 -0.753 0.000 1.264 226 F CB -0.529 37.587 39.000 -1.472 0.000 1.001 226 F HN -0.036 nan 8.300 nan 0.000 0.479 227 R N 0.161 120.657 120.500 -0.007 0.000 2.339 227 R HA -0.063 4.281 4.340 0.007 0.000 0.199 227 R C 1.474 177.840 176.300 0.109 0.000 1.018 227 R CA 0.471 56.684 56.100 0.188 0.000 1.036 227 R CB -0.215 30.181 30.300 0.160 0.000 0.899 227 R HN 0.265 nan 8.270 nan 0.000 0.473 228 K N 0.205 120.624 120.400 0.032 0.000 2.374 228 K HA 0.151 4.475 4.320 0.007 0.000 0.196 228 K C 0.317 176.916 176.600 -0.001 0.000 1.023 228 K CA -0.052 56.240 56.287 0.009 0.000 1.103 228 K CB 0.383 32.869 32.500 -0.023 0.000 0.848 228 K HN 0.055 nan 8.250 nan 0.000 0.528 229 L N 1.147 122.379 121.223 0.014 0.000 2.476 229 L HA 0.044 4.388 4.340 0.007 0.000 0.264 229 L C 0.115 176.971 176.870 -0.023 0.000 1.224 229 L CA 0.092 54.933 54.840 0.001 0.000 0.821 229 L CB 0.358 42.455 42.059 0.063 0.000 1.101 229 L HN 0.150 nan 8.230 nan 0.000 0.488 230 N N -0.348 118.330 118.700 -0.036 0.000 2.284 230 N HA 0.249 4.993 4.740 0.007 0.000 0.300 230 N C -0.038 175.464 175.510 -0.014 0.000 1.047 230 N CA -0.661 52.370 53.050 -0.031 0.000 0.821 230 N CB 1.623 40.120 38.487 0.018 0.000 1.337 230 N HN 0.360 nan 8.380 nan 0.000 0.482 231 F N 0.611 120.597 119.950 0.060 0.000 2.259 231 F HA -0.064 4.445 4.527 -0.030 0.000 0.298 231 F C 1.673 177.480 175.800 0.012 0.000 1.088 231 F CA 0.372 58.393 58.000 0.036 0.000 1.358 231 F CB -0.254 38.768 39.000 0.037 0.000 1.040 231 F HN 0.492 nan 8.300 nan 0.000 0.505 232 N N 0.754 119.575 118.700 0.203 0.000 2.424 232 N HA 0.178 4.923 4.740 0.007 0.000 0.257 232 N C 0.493 176.043 175.510 0.067 0.000 1.250 232 N CA 0.221 53.338 53.050 0.112 0.000 0.946 232 N CB 0.661 39.203 38.487 0.092 0.000 1.175 232 N HN 0.090 nan 8.380 nan 0.000 0.477 233 G N -0.736 108.090 108.800 0.042 0.000 2.537 233 G HA2 0.092 4.056 3.960 0.007 0.000 0.273 233 G HA3 0.092 4.056 3.960 0.007 0.000 0.273 233 G C -0.334 174.578 174.900 0.019 0.000 1.189 233 G CA -0.544 44.570 45.100 0.024 0.000 0.881 233 G HN 0.742 nan 8.290 nan 0.000 0.535 234 E N -0.550 119.656 120.200 0.010 0.000 2.452 234 E HA 0.300 4.654 4.350 0.007 0.000 0.261 234 E C 1.399 178.004 176.600 0.008 0.000 0.987 234 E CA 1.100 57.504 56.400 0.006 0.000 0.926 234 E CB 0.084 29.784 29.700 -0.000 0.000 0.934 234 E HN 0.990 nan 8.360 nan 0.000 0.452 235 G N 3.567 112.372 108.800 0.008 0.000 2.217 235 G HA2 -0.283 3.681 3.960 0.007 0.000 0.246 235 G HA3 -0.283 3.681 3.960 0.007 0.000 0.246 235 G C 0.073 174.979 174.900 0.011 0.000 0.990 235 G CA 0.395 45.499 45.100 0.008 0.000 0.627 235 G HN 0.591 nan 8.290 nan 0.000 0.522 236 E N 1.059 121.269 120.200 0.016 0.000 2.280 236 E HA 0.489 4.843 4.350 0.007 0.000 0.264 236 E C -2.326 174.290 176.600 0.027 0.000 1.064 236 E CA -1.975 54.437 56.400 0.020 0.000 0.900 236 E CB 0.779 30.494 29.700 0.024 0.000 1.123 236 E HN 0.105 nan 8.360 nan 0.000 0.418 237 P HA -0.060 nan 4.420 nan 0.000 0.265 237 P C -0.850 176.480 177.300 0.050 0.000 1.193 237 P CA 0.322 63.444 63.100 0.035 0.000 0.765 237 P CB 0.358 32.079 31.700 0.034 0.000 0.823 238 E N 2.817 123.047 120.200 0.049 0.000 2.324 238 E HA 0.058 4.412 4.350 0.007 0.000 0.271 238 E C -0.615 176.036 176.600 0.084 0.000 1.028 238 E CA -0.245 56.190 56.400 0.060 0.000 0.890 238 E CB 0.314 30.042 29.700 0.045 0.000 1.004 238 E HN 0.384 nan 8.360 nan 0.000 0.431 239 E N 5.022 125.293 120.200 0.118 0.000 2.255 239 E HA 0.268 4.623 4.350 0.007 0.000 0.256 239 E C -0.625 176.072 176.600 0.162 0.000 0.887 239 E CA -0.541 55.965 56.400 0.176 0.000 0.782 239 E CB 1.301 31.153 29.700 0.253 0.000 1.214 239 E HN 0.419 nan 8.360 nan 0.000 0.417 240 L N 2.795 124.084 121.223 0.109 0.000 2.456 240 L HA 0.159 4.503 4.340 0.007 0.000 0.272 240 L C 0.558 177.324 176.870 -0.173 0.000 1.189 240 L CA 0.033 54.884 54.840 0.018 0.000 0.846 240 L CB 0.367 42.463 42.059 0.062 0.000 1.111 240 L HN 0.584 nan 8.230 nan 0.000 0.475 241 M N 5.782 125.150 119.600 -0.388 0.000 2.557 241 M HA 0.348 4.833 4.480 0.007 0.000 0.328 241 M C -0.837 175.284 176.300 -0.299 0.000 1.423 241 M CA -0.362 54.349 55.300 -0.981 0.000 1.418 241 M CB -0.066 32.157 32.600 -0.628 0.000 1.381 241 M HN 0.463 nan 8.290 nan 0.000 0.467 242 V N 0.923 120.681 119.914 -0.259 0.000 3.114 242 V HA 0.573 4.697 4.120 0.007 0.000 0.308 242 V C -0.401 175.686 176.094 -0.011 0.000 1.168 242 V CA -0.933 61.356 62.300 -0.019 0.000 1.015 242 V CB 1.946 33.879 31.823 0.184 0.000 1.050 242 V HN 0.745 nan 8.190 nan 0.000 0.433 243 D N 2.251 122.667 120.400 0.026 0.000 2.699 243 D HA -0.151 4.493 4.640 0.007 0.000 0.239 243 D C 0.252 176.350 176.300 -0.337 0.000 1.136 243 D CA 1.373 55.414 54.000 0.068 0.000 0.668 243 D CB -0.858 39.981 40.800 0.064 0.000 1.060 243 D HN 1.078 nan 8.370 nan 0.000 0.429 244 N N 0.355 118.794 118.700 -0.435 0.000 2.994 244 N HA 0.056 4.800 4.740 0.007 0.000 0.306 244 N C -0.107 175.096 175.510 -0.512 0.000 1.348 244 N CA -0.588 51.815 53.050 -1.079 0.000 1.109 244 N CB -0.417 37.605 38.487 -0.776 0.000 1.415 244 N HN 0.426 nan 8.380 nan 0.000 0.529 245 W N -0.454 120.722 121.300 -0.207 0.000 2.761 245 W HA 0.548 5.212 4.660 0.006 0.000 0.340 245 W C -0.450 176.206 176.519 0.229 0.000 1.072 245 W CA -1.092 56.313 57.345 0.101 0.000 1.215 245 W CB 0.739 30.240 29.460 0.068 0.000 1.420 245 W HN -0.129 nan 8.180 nan 0.000 0.519 246 R N 3.393 124.137 120.500 0.406 0.000 2.404 246 R HA 0.433 4.777 4.340 0.007 0.000 0.291 246 R C -2.197 174.256 176.300 0.254 0.000 1.025 246 R CA -1.462 54.747 56.100 0.181 0.000 0.991 246 R CB 1.387 31.789 30.300 0.169 0.000 1.053 246 R HN 0.153 nan 8.270 nan 0.000 0.479 247 P HA 0.115 nan 4.420 nan 0.000 0.276 247 P C -1.082 176.253 177.300 0.058 0.000 1.252 247 P CA -0.425 62.804 63.100 0.215 0.000 0.802 247 P CB 0.637 32.406 31.700 0.114 0.000 1.035 248 A N 1.970 124.811 122.820 0.035 0.000 2.540 248 A HA 0.112 4.436 4.320 0.007 0.000 0.239 248 A C 0.395 177.950 177.584 -0.049 0.000 1.061 248 A CA 0.284 52.294 52.037 -0.045 0.000 0.758 248 A CB -0.525 18.443 19.000 -0.053 0.000 0.991 248 A HN 0.417 nan 8.150 nan 0.000 0.502 249 Q N 1.198 120.958 119.800 -0.066 0.000 2.248 249 Q HA 0.488 4.832 4.340 0.007 0.000 0.263 249 Q C -2.515 173.452 176.000 -0.055 0.000 1.007 249 Q CA -2.103 53.671 55.803 -0.049 0.000 0.877 249 Q CB 0.416 29.138 28.738 -0.027 0.000 1.315 249 Q HN 0.497 nan 8.270 nan 0.000 0.454 250 P HA -0.004 nan 4.420 nan 0.000 0.268 250 P C 0.534 177.810 177.300 -0.040 0.000 1.204 250 P CA -0.183 62.892 63.100 -0.041 0.000 0.768 250 P CB 0.529 32.212 31.700 -0.029 0.000 0.842 251 L N 3.321 124.511 121.223 -0.055 0.000 2.156 251 L HA -0.085 4.259 4.340 0.007 0.000 0.208 251 L C 1.062 177.924 176.870 -0.013 0.000 1.095 251 L CA 1.543 56.349 54.840 -0.057 0.000 0.770 251 L CB -0.842 41.167 42.059 -0.083 0.000 0.914 251 L HN 0.451 nan 8.230 nan 0.000 0.439 252 K N -1.157 119.237 120.400 -0.010 0.000 2.009 252 K HA -0.369 3.956 4.320 0.007 0.000 0.262 252 K C 0.429 177.037 176.600 0.014 0.000 1.647 252 K CA 1.504 57.794 56.287 0.005 0.000 0.655 252 K CB -1.260 31.250 32.500 0.016 0.000 0.797 252 K HN 0.282 nan 8.250 nan 0.000 0.855 253 N N 2.169 120.884 118.700 0.026 0.000 3.111 253 N HA 0.037 4.781 4.740 0.007 0.000 0.302 253 N C -0.988 174.549 175.510 0.044 0.000 1.317 253 N CA 0.336 53.404 53.050 0.030 0.000 1.151 253 N CB -0.025 38.480 38.487 0.030 0.000 1.456 253 N HN 0.196 nan 8.380 nan 0.000 0.547 254 R N -0.013 120.513 120.500 0.045 0.000 2.807 254 R HA 0.350 4.695 4.340 0.007 0.000 0.276 254 R C -0.825 175.505 176.300 0.050 0.000 0.979 254 R CA -0.801 55.341 56.100 0.069 0.000 0.928 254 R CB 1.792 32.160 30.300 0.113 0.000 1.191 254 R HN 0.251 nan 8.270 nan 0.000 0.471 255 Q N 1.929 121.774 119.800 0.074 0.000 2.333 255 Q HA 0.413 4.757 4.340 0.007 0.000 0.265 255 Q C -0.908 175.153 176.000 0.102 0.000 0.989 255 Q CA -0.515 55.327 55.803 0.065 0.000 0.842 255 Q CB 1.531 30.305 28.738 0.061 0.000 1.262 255 Q HN 0.477 nan 8.270 nan 0.000 0.451 256 I N 3.472 124.084 120.570 0.071 0.000 2.395 256 I HA 0.244 4.419 4.170 0.007 0.000 0.289 256 I C -0.124 176.083 176.117 0.149 0.000 1.023 256 I CA -0.199 61.178 61.300 0.128 0.000 1.350 256 I CB 0.976 38.989 38.000 0.022 0.000 1.409 256 I HN 0.364 nan 8.210 nan 0.000 0.507 257 K N 4.744 125.267 120.400 0.204 0.000 2.203 257 K HA 0.792 5.116 4.320 0.007 0.000 0.251 257 K C -0.799 175.900 176.600 0.164 0.000 0.944 257 K CA -0.657 55.711 56.287 0.136 0.000 0.829 257 K CB 2.170 34.722 32.500 0.086 0.000 1.125 257 K HN 0.675 nan 8.250 nan 0.000 0.430 258 A N 0.598 123.426 122.820 0.015 0.000 2.350 258 A HA 0.328 4.652 4.320 0.007 0.000 0.324 258 A C 0.484 177.881 177.584 -0.311 0.000 1.118 258 A CA -0.651 51.254 52.037 -0.220 0.000 0.783 258 A CB 1.105 19.815 19.000 -0.483 0.000 1.236 258 A HN 0.762 nan 8.150 nan 0.000 0.457 259 S N 0.376 115.796 115.700 -0.467 0.000 2.593 259 S HA 0.374 4.848 4.470 0.007 0.000 0.217 259 S C 0.031 174.669 174.600 0.063 0.000 0.966 259 S CA 0.165 58.136 58.200 -0.383 0.000 0.914 259 S CB -0.859 61.786 63.200 -0.925 0.000 0.776 259 S HN 1.243 nan 8.310 nan 0.000 0.523 260 F N 0.145 120.115 119.950 0.033 0.000 2.626 260 F HA 0.845 5.375 4.527 0.006 0.000 0.311 260 F C -0.825 174.851 175.800 -0.208 0.000 1.088 260 F CA -1.441 56.529 58.000 -0.051 0.000 0.949 260 F CB 1.123 40.011 39.000 -0.187 0.000 1.322 260 F HN -0.004 nan 8.300 nan 0.000 0.461 261 K N 0.000 120.172 120.400 -0.380 0.000 2.780 261 K HA 0.000 4.324 4.320 0.007 0.000 0.191 261 K CA 0.000 56.036 56.287 -0.418 0.000 0.838 261 K CB 0.000 32.066 32.500 -0.724 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543