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 2fwj_1_B DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAH RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPIT 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.593 174.600 -0.011 0.000 1.055 20 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 20 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 21 A N 3.671 126.487 122.820 -0.006 0.000 2.511 21 A HA 0.598 4.918 4.320 -0.000 0.000 0.242 21 A C -1.919 175.667 177.584 0.003 0.000 1.069 21 A CA -0.832 51.202 52.037 -0.004 0.000 0.763 21 A CB -0.395 18.604 19.000 -0.002 0.000 1.001 21 A HN 0.404 nan 8.150 nan 0.000 0.498 22 P HA 0.153 nan 4.420 nan 0.000 0.271 22 P C 0.551 177.876 177.300 0.041 0.000 1.216 22 P CA 0.081 63.200 63.100 0.031 0.000 0.771 22 P CB 1.086 32.808 31.700 0.037 0.000 0.864 23 V N 0.938 120.886 119.914 0.056 0.000 3.604 23 V HA 0.243 4.363 4.120 -0.000 0.000 0.277 23 V C 0.406 176.540 176.094 0.066 0.000 1.399 23 V CA 0.160 62.488 62.300 0.047 0.000 1.034 23 V CB 0.390 32.224 31.823 0.018 0.000 0.824 23 V HN 0.191 nan 8.190 nan 0.000 0.439 24 V N 0.982 120.956 119.914 0.100 0.000 2.709 24 V HA 0.884 5.004 4.120 -0.000 0.000 0.308 24 V C 0.300 176.494 176.094 0.166 0.000 1.062 24 V CA 0.072 62.438 62.300 0.110 0.000 0.901 24 V CB 1.641 33.508 31.823 0.073 0.000 1.003 24 V HN 0.395 nan 8.190 nan 0.000 0.425 25 G N 3.943 112.846 108.800 0.173 0.000 2.478 25 G HA2 0.733 4.693 3.960 -0.000 0.000 0.317 25 G HA3 0.733 4.693 3.960 -0.000 0.000 0.317 25 G C -0.975 174.040 174.900 0.192 0.000 1.259 25 G CA -0.479 44.765 45.100 0.239 0.000 0.933 25 G HN 0.602 nan 8.290 nan 0.000 0.478 26 I N 3.624 124.296 120.570 0.170 0.000 2.321 26 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 26 I C 0.102 176.256 176.117 0.061 0.000 0.998 26 I CA -0.658 60.716 61.300 0.123 0.000 1.227 26 I CB 1.374 39.472 38.000 0.164 0.000 1.368 26 I HN 0.429 nan 8.210 nan 0.000 0.466 27 I N 5.348 125.926 120.570 0.013 0.000 2.689 27 I HA 0.728 4.898 4.170 -0.000 0.000 0.299 27 I C -0.698 175.413 176.117 -0.010 0.000 1.059 27 I CA -0.840 60.415 61.300 -0.076 0.000 1.055 27 I CB 2.256 40.118 38.000 -0.229 0.000 1.243 27 I HN 0.586 nan 8.210 nan 0.000 0.425 28 M N 2.598 122.191 119.600 -0.012 0.000 2.531 28 M HA 0.562 5.042 4.480 -0.000 0.000 0.286 28 M C 0.245 176.544 176.300 -0.001 0.000 1.232 28 M CA -0.626 54.690 55.300 0.027 0.000 0.877 28 M CB 1.981 34.638 32.600 0.095 0.000 1.726 28 M HN 0.701 nan 8.290 nan 0.000 0.463 29 G N 1.337 110.143 108.800 0.010 0.000 2.448 29 G HA2 0.097 4.057 3.960 -0.000 0.000 0.219 29 G HA3 0.097 4.057 3.960 -0.000 0.000 0.219 29 G C 0.372 175.285 174.900 0.022 0.000 1.127 29 G CA 1.064 46.160 45.100 -0.006 0.000 0.766 29 G HN 1.086 nan 8.290 nan 0.000 0.552 30 S N -2.723 113.003 115.700 0.045 0.000 2.636 30 S HA 0.339 4.809 4.470 -0.000 0.000 0.266 30 S C 0.368 175.009 174.600 0.068 0.000 1.147 30 S CA 0.090 58.319 58.200 0.048 0.000 0.815 30 S CB 1.409 64.645 63.200 0.060 0.000 1.119 30 S HN -0.015 nan 8.310 nan 0.000 0.470 31 Q N 1.819 121.651 119.800 0.053 0.000 2.181 31 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 31 Q C 1.951 178.032 176.000 0.134 0.000 0.980 31 Q CA 2.865 58.713 55.803 0.075 0.000 0.862 31 Q CB -0.776 27.981 28.738 0.032 0.000 0.905 31 Q HN 0.922 nan 8.270 nan 0.000 0.429 32 S N -0.760 114.998 115.700 0.097 0.000 2.469 32 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 32 S C 1.133 175.795 174.600 0.103 0.000 0.998 32 S CA 1.158 59.414 58.200 0.093 0.000 0.957 32 S CB -0.212 63.025 63.200 0.062 0.000 0.764 32 S HN 0.395 nan 8.310 nan 0.000 0.514 33 D N 0.247 120.720 120.400 0.122 0.000 2.323 33 D HA -0.001 4.639 4.640 -0.000 0.000 0.209 33 D C 1.365 177.754 176.300 0.148 0.000 0.973 33 D CA 0.276 54.344 54.000 0.113 0.000 0.874 33 D CB -0.411 40.451 40.800 0.104 0.000 0.930 33 D HN 0.599 nan 8.370 nan 0.000 0.521 34 W N 2.188 123.488 121.300 0.000 0.000 2.342 34 W HA -0.259 4.401 4.660 -0.000 0.000 0.297 34 W C 1.858 178.365 176.519 -0.020 0.000 1.213 34 W CA 1.342 58.680 57.345 -0.012 0.000 1.251 34 W CB 0.223 29.673 29.460 -0.017 0.000 1.136 34 W HN -0.070 nan 8.180 nan 0.000 0.526 35 E N 0.222 120.356 120.200 -0.111 0.000 2.130 35 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 35 E C 1.917 178.379 176.600 -0.230 0.000 0.998 35 E CA 2.786 59.062 56.400 -0.206 0.000 0.806 35 E CB -0.607 29.072 29.700 -0.035 0.000 0.738 35 E HN 0.091 nan 8.360 nan 0.000 0.459 36 T N 0.023 114.508 114.554 -0.115 0.000 2.901 36 T HA 0.015 4.365 4.350 -0.000 0.000 0.252 36 T C 1.527 176.190 174.700 -0.062 0.000 1.035 36 T CA 1.160 63.262 62.100 0.003 0.000 1.142 36 T CB -0.059 68.821 68.868 0.020 0.000 0.869 36 T HN 0.121 nan 8.240 nan 0.000 0.442 37 M N 2.185 121.689 119.600 -0.161 0.000 2.460 37 M HA 0.036 4.516 4.480 -0.000 0.000 0.263 37 M C 2.203 178.230 176.300 -0.455 0.000 1.071 37 M CA 0.962 56.164 55.300 -0.162 0.000 1.096 37 M CB -1.113 31.510 32.600 0.038 0.000 1.408 37 M HN 0.374 nan 8.290 nan 0.000 0.463 38 R N -0.578 119.269 120.500 -1.090 0.000 2.193 38 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 38 R C 1.587 177.496 176.300 -0.652 0.000 1.110 38 R CA 1.254 56.506 56.100 -1.414 0.000 0.988 38 R CB -0.901 28.361 30.300 -1.730 0.000 0.871 38 R HN 0.425 nan 8.270 nan 0.000 0.458 39 H N 0.912 119.779 119.070 -0.339 0.000 2.423 39 H HA 0.079 4.635 4.556 -0.000 0.000 0.297 39 H C 2.207 177.448 175.328 -0.145 0.000 1.075 39 H CA 1.529 57.466 56.048 -0.185 0.000 1.342 39 H CB -0.000 29.676 29.762 -0.143 0.000 1.395 39 H HN 0.455 nan 8.280 nan 0.000 0.530 40 A N 1.050 123.840 122.820 -0.050 0.000 1.897 40 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 40 A C 2.230 179.740 177.584 -0.123 0.000 1.181 40 A CA 1.663 53.655 52.037 -0.075 0.000 0.620 40 A CB -0.436 18.533 19.000 -0.053 0.000 0.821 40 A HN 0.403 nan 8.150 nan 0.000 0.443 41 D N 0.046 120.400 120.400 -0.077 0.000 2.092 41 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 41 D C 2.009 178.310 176.300 0.001 0.000 0.994 41 D CA 2.035 56.044 54.000 0.015 0.000 0.828 41 D CB -0.248 40.728 40.800 0.293 0.000 0.963 41 D HN 0.319 nan 8.370 nan 0.000 0.450 42 A N -0.173 122.642 122.820 -0.008 0.000 1.908 42 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 42 A C 2.205 179.786 177.584 -0.004 0.000 1.181 42 A CA 1.535 53.581 52.037 0.015 0.000 0.627 42 A CB -0.967 18.029 19.000 -0.007 0.000 0.818 42 A HN 0.410 nan 8.150 nan 0.000 0.445 43 L N -0.407 120.783 121.223 -0.055 0.000 2.093 43 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 43 L C 2.282 179.056 176.870 -0.160 0.000 1.085 43 L CA 1.395 56.169 54.840 -0.109 0.000 0.755 43 L CB -0.449 41.512 42.059 -0.164 0.000 0.904 43 L HN 0.410 nan 8.230 nan 0.000 0.435 44 L N -1.503 119.595 121.223 -0.209 0.000 2.056 44 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 44 L C 2.281 179.107 176.870 -0.074 0.000 1.078 44 L CA 1.647 56.340 54.840 -0.246 0.000 0.749 44 L CB -0.977 40.723 42.059 -0.597 0.000 0.901 44 L HN 0.234 nan 8.230 nan 0.000 0.433 45 T N -1.071 113.502 114.554 0.031 0.000 2.821 45 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 45 T C 1.772 176.512 174.700 0.066 0.000 1.046 45 T CA 1.295 63.477 62.100 0.136 0.000 1.139 45 T CB -0.099 68.876 68.868 0.178 0.000 0.871 45 T HN 0.351 nan 8.240 nan 0.000 0.454 46 E N 0.641 120.864 120.200 0.038 0.000 2.110 46 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 46 E C 1.529 178.153 176.600 0.040 0.000 0.988 46 E CA 0.818 57.252 56.400 0.056 0.000 0.804 46 E CB -0.105 29.642 29.700 0.078 0.000 0.745 46 E HN 0.441 nan 8.360 nan 0.000 0.458 47 L N 0.525 121.734 121.223 -0.024 0.000 2.611 47 L HA 0.114 4.454 4.340 -0.000 0.000 0.229 47 L C -0.133 176.731 176.870 -0.009 0.000 1.137 47 L CA 0.145 54.963 54.840 -0.036 0.000 0.901 47 L CB -0.110 41.870 42.059 -0.130 0.000 1.098 47 L HN 0.107 nan 8.230 nan 0.000 0.456 48 E N 0.765 120.975 120.200 0.018 0.000 2.320 48 E HA -0.206 4.144 4.350 -0.000 0.000 0.234 48 E C -0.331 176.285 176.600 0.026 0.000 1.183 48 E CA 0.239 56.658 56.400 0.031 0.000 0.713 48 E CB -1.290 28.424 29.700 0.023 0.000 1.226 48 E HN 0.445 nan 8.360 nan 0.000 0.382 49 I N 0.871 121.468 120.570 0.044 0.000 2.354 49 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 49 I C -2.174 174.048 176.117 0.176 0.000 1.007 49 I CA -2.326 59.004 61.300 0.049 0.000 1.167 49 I CB 1.059 39.050 38.000 -0.015 0.000 1.320 49 I HN -0.178 nan 8.210 nan 0.000 0.458 50 P HA 0.058 nan 4.420 nan 0.000 0.264 50 P C -0.982 176.419 177.300 0.168 0.000 1.193 50 P CA 0.556 63.715 63.100 0.098 0.000 0.763 50 P CB 0.308 32.028 31.700 0.032 0.000 0.810 51 H N 0.812 119.894 119.070 0.020 0.000 2.981 51 H HA 0.485 5.041 4.556 -0.000 0.000 0.327 51 H C -1.250 174.105 175.328 0.044 0.000 1.342 51 H CA -1.046 55.023 56.048 0.036 0.000 1.123 51 H CB 1.435 31.221 29.762 0.040 0.000 1.851 51 H HN 0.444 nan 8.280 nan 0.000 0.531 52 E N 0.891 121.144 120.200 0.088 0.000 2.244 52 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 52 E C -1.141 175.536 176.600 0.129 0.000 0.914 52 E CA -1.193 55.229 56.400 0.038 0.000 0.794 52 E CB 2.439 32.185 29.700 0.077 0.000 1.210 52 E HN 0.510 nan 8.360 nan 0.000 0.414 53 T N 2.540 117.132 114.554 0.063 0.000 2.890 53 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 53 T C -0.515 174.166 174.700 -0.031 0.000 0.993 53 T CA -0.565 61.581 62.100 0.077 0.000 0.979 53 T CB 0.360 69.300 68.868 0.120 0.000 0.967 53 T HN 0.371 nan 8.240 nan 0.000 0.441 54 L N 2.471 123.662 121.223 -0.053 0.000 2.341 54 L HA 0.692 5.032 4.340 -0.000 0.000 0.254 54 L C -0.856 175.942 176.870 -0.120 0.000 1.040 54 L CA -1.318 53.451 54.840 -0.118 0.000 0.837 54 L CB 2.148 44.102 42.059 -0.175 0.000 1.425 54 L HN 0.486 nan 8.230 nan 0.000 0.414 55 I N 1.543 122.039 120.570 -0.123 0.000 2.362 55 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 55 I C -1.085 174.958 176.117 -0.124 0.000 0.994 55 I CA -0.665 60.578 61.300 -0.095 0.000 1.158 55 I CB 1.889 39.847 38.000 -0.070 0.000 1.315 55 I HN 0.137 nan 8.210 nan 0.000 0.451 56 V N 4.900 124.735 119.914 -0.131 0.000 2.569 56 V HA 0.260 4.380 4.120 -0.000 0.000 0.301 56 V C -0.230 175.796 176.094 -0.114 0.000 1.044 56 V CA -0.573 61.644 62.300 -0.139 0.000 0.874 56 V CB 1.905 33.600 31.823 -0.212 0.000 1.002 56 V HN 0.731 nan 8.190 nan 0.000 0.424 57 S N 3.177 118.812 115.700 -0.109 0.000 2.438 57 S HA 0.604 5.074 4.470 -0.000 0.000 0.293 57 S C 1.231 175.697 174.600 -0.224 0.000 1.141 57 S CA 0.184 58.275 58.200 -0.182 0.000 1.080 57 S CB 1.563 64.703 63.200 -0.099 0.000 0.978 57 S HN 1.021 nan 8.310 nan 0.000 0.479 58 A N 4.543 127.149 122.820 -0.357 0.000 1.933 58 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 58 A C 1.746 179.247 177.584 -0.139 0.000 1.175 58 A CA 1.647 53.573 52.037 -0.184 0.000 0.628 58 A CB -0.802 18.130 19.000 -0.113 0.000 0.814 58 A HN 1.020 nan 8.150 nan 0.000 0.444 59 H N -1.705 117.393 119.070 0.047 0.000 2.451 59 H HA 0.173 4.729 4.556 -0.000 0.000 0.294 59 H C 1.910 177.255 175.328 0.028 0.000 1.028 59 H CA 0.793 56.862 56.048 0.035 0.000 1.349 59 H CB -0.176 29.582 29.762 -0.006 0.000 1.444 59 H HN 0.452 nan 8.280 nan 0.000 0.538 60 R N 1.320 121.897 120.500 0.128 0.000 2.173 60 R HA 0.030 4.370 4.340 -0.000 0.000 0.208 60 R C 0.596 176.916 176.300 0.035 0.000 1.035 60 R CA 1.286 57.441 56.100 0.091 0.000 1.004 60 R CB 0.402 30.760 30.300 0.096 0.000 0.917 60 R HN 0.320 nan 8.270 nan 0.000 0.462 61 T N -1.757 112.798 114.554 0.002 0.000 3.658 61 T HA 0.237 4.587 4.350 -0.000 0.000 0.245 61 T C -2.078 172.614 174.700 -0.013 0.000 1.292 61 T CA -1.515 60.579 62.100 -0.011 0.000 1.598 61 T CB 1.296 70.147 68.868 -0.029 0.000 0.861 61 T HN -0.127 nan 8.240 nan 0.000 0.663 62 P HA -0.097 nan 4.420 nan 0.000 0.216 62 P C 0.761 178.041 177.300 -0.035 0.000 1.150 62 P CA 1.164 64.296 63.100 0.052 0.000 0.837 62 P CB 0.295 32.061 31.700 0.110 0.000 0.786 63 D N -0.565 119.802 120.400 -0.055 0.000 2.224 63 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 63 D C 2.234 178.445 176.300 -0.147 0.000 0.965 63 D CA 0.637 54.564 54.000 -0.122 0.000 0.852 63 D CB -0.343 40.415 40.800 -0.070 0.000 0.947 63 D HN 0.230 nan 8.370 nan 0.000 0.494 64 R N 0.547 120.994 120.500 -0.089 0.000 2.075 64 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 64 R C 2.260 178.521 176.300 -0.065 0.000 1.126 64 R CA 0.676 56.737 56.100 -0.065 0.000 0.963 64 R CB -0.297 29.976 30.300 -0.045 0.000 0.858 64 R HN 0.091 nan 8.270 nan 0.000 0.435 65 L N 0.964 122.139 121.223 -0.080 0.000 2.017 65 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 65 L C 2.303 179.050 176.870 -0.205 0.000 1.073 65 L CA 2.173 56.993 54.840 -0.035 0.000 0.745 65 L CB -0.844 41.249 42.059 0.056 0.000 0.894 65 L HN 0.231 nan 8.230 nan 0.000 0.432 66 A N -0.590 121.834 122.820 -0.660 0.000 1.873 66 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 66 A C 2.132 179.281 177.584 -0.725 0.000 1.193 66 A CA 2.189 53.351 52.037 -1.458 0.000 0.629 66 A CB -1.217 16.877 19.000 -1.509 0.000 0.826 66 A HN 0.612 nan 8.150 nan 0.000 0.447 67 D N -2.356 117.809 120.400 -0.392 0.000 2.117 67 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 67 D C 1.758 177.984 176.300 -0.124 0.000 0.987 67 D CA 1.517 55.387 54.000 -0.217 0.000 0.829 67 D CB -0.269 40.452 40.800 -0.132 0.000 0.961 67 D HN 0.515 nan 8.370 nan 0.000 0.460 68 Y N 0.749 120.960 120.300 -0.150 0.000 2.114 68 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 68 Y C 2.198 178.073 175.900 -0.042 0.000 1.143 68 Y CA 2.222 60.277 58.100 -0.075 0.000 1.135 68 Y CB -0.689 37.741 38.460 -0.049 0.000 0.980 68 Y HN 0.043 nan 8.280 nan 0.000 0.499 69 A N 0.404 123.269 122.820 0.076 0.000 1.902 69 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 69 A C 2.377 179.967 177.584 0.009 0.000 1.181 69 A CA 1.747 53.842 52.037 0.096 0.000 0.623 69 A CB -0.831 18.355 19.000 0.311 0.000 0.818 69 A HN 0.542 nan 8.150 nan 0.000 0.443 70 R N -0.363 120.108 120.500 -0.049 0.000 2.096 70 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 70 R C 2.000 178.258 176.300 -0.069 0.000 1.127 70 R CA 2.029 58.105 56.100 -0.041 0.000 0.968 70 R CB -0.340 29.878 30.300 -0.137 0.000 0.861 70 R HN 0.655 nan 8.270 nan 0.000 0.440 71 T N -3.165 111.311 114.554 -0.131 0.000 3.086 71 T HA 0.290 4.640 4.350 -0.000 0.000 0.250 71 T C 1.662 176.258 174.700 -0.173 0.000 1.074 71 T CA 0.362 62.382 62.100 -0.133 0.000 0.988 71 T CB 0.529 69.319 68.868 -0.131 0.000 0.988 71 T HN 0.245 nan 8.240 nan 0.000 0.530 72 A N 2.202 124.881 122.820 -0.235 0.000 1.873 72 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 72 A C 2.808 180.321 177.584 -0.119 0.000 1.193 72 A CA 2.137 54.023 52.037 -0.253 0.000 0.629 72 A CB -1.557 17.301 19.000 -0.237 0.000 0.826 72 A HN 0.788 nan 8.150 nan 0.000 0.447 73 A N 0.623 123.403 122.820 -0.067 0.000 1.883 73 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 73 A C 1.969 179.535 177.584 -0.031 0.000 1.186 73 A CA 1.919 53.938 52.037 -0.031 0.000 0.624 73 A CB -0.814 18.178 19.000 -0.013 0.000 0.822 73 A HN 0.805 nan 8.150 nan 0.000 0.444 74 E N -0.371 119.805 120.200 -0.040 0.000 2.204 74 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 74 E C 1.770 178.347 176.600 -0.039 0.000 0.989 74 E CA 0.949 57.329 56.400 -0.034 0.000 0.824 74 E CB -0.297 29.382 29.700 -0.035 0.000 0.756 74 E HN 0.584 nan 8.360 nan 0.000 0.477 75 R N 0.099 120.564 120.500 -0.059 0.000 2.313 75 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 75 R C 0.996 177.275 176.300 -0.035 0.000 0.958 75 R CA 0.540 56.606 56.100 -0.057 0.000 1.047 75 R CB 0.333 30.578 30.300 -0.092 0.000 0.955 75 R HN 0.460 nan 8.270 nan 0.000 0.481 76 G N 0.621 109.407 108.800 -0.024 0.000 2.176 76 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 76 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 76 G C 0.156 175.062 174.900 0.009 0.000 0.986 76 G CA -0.458 44.641 45.100 -0.002 0.000 0.643 76 G HN 0.135 nan 8.290 nan 0.000 0.522 77 L N 0.216 121.436 121.223 -0.005 0.000 2.461 77 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 77 L C 1.357 178.249 176.870 0.038 0.000 1.197 77 L CA -0.103 54.747 54.840 0.016 0.000 0.836 77 L CB 0.602 42.657 42.059 -0.007 0.000 1.105 77 L HN 0.092 nan 8.230 nan 0.000 0.477 78 N N 0.240 118.979 118.700 0.065 0.000 2.460 78 N HA 0.172 4.912 4.740 -0.000 0.000 0.193 78 N C -0.771 174.791 175.510 0.087 0.000 1.080 78 N CA 0.293 53.401 53.050 0.096 0.000 0.869 78 N CB 0.956 39.537 38.487 0.156 0.000 1.201 78 N HN 0.258 nan 8.380 nan 0.000 0.457 79 V N 1.134 121.094 119.914 0.078 0.000 2.888 79 V HA 0.489 4.609 4.120 -0.000 0.000 0.309 79 V C -0.985 175.159 176.094 0.083 0.000 1.114 79 V CA -0.810 61.533 62.300 0.073 0.000 0.940 79 V CB 2.850 34.710 31.823 0.062 0.000 1.021 79 V HN -0.075 nan 8.190 nan 0.000 0.426 80 I N 4.313 124.937 120.570 0.089 0.000 2.465 80 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 80 I C -0.913 175.260 176.117 0.092 0.000 1.014 80 I CA -0.487 60.886 61.300 0.122 0.000 1.093 80 I CB 2.049 40.148 38.000 0.164 0.000 1.267 80 I HN 0.410 nan 8.210 nan 0.000 0.431 81 I N 5.562 126.184 120.570 0.087 0.000 2.362 81 I HA 0.565 4.735 4.170 -0.000 0.000 0.289 81 I C -0.038 176.118 176.117 0.065 0.000 0.994 81 I CA -0.371 60.964 61.300 0.059 0.000 1.158 81 I CB 1.711 39.732 38.000 0.035 0.000 1.315 81 I HN 0.596 nan 8.210 nan 0.000 0.451 82 A N 4.839 127.693 122.820 0.058 0.000 2.343 82 A HA 0.868 5.188 4.320 -0.000 0.000 0.316 82 A C -0.200 177.411 177.584 0.046 0.000 1.104 82 A CA -0.526 51.542 52.037 0.052 0.000 0.768 82 A CB 1.426 20.463 19.000 0.062 0.000 1.213 82 A HN 0.788 nan 8.150 nan 0.000 0.456 83 G N 0.231 109.058 108.800 0.044 0.000 2.513 83 G HA2 0.843 4.803 3.960 -0.000 0.000 0.317 83 G HA3 0.843 4.803 3.960 -0.000 0.000 0.317 83 G C -0.573 174.355 174.900 0.047 0.000 1.277 83 G CA 0.046 45.173 45.100 0.045 0.000 0.955 83 G HN 1.843 nan 8.290 nan 0.000 0.484 84 A N 0.320 123.170 122.820 0.050 0.000 2.601 84 A HA 0.950 5.270 4.320 -0.000 0.000 0.291 84 A C -0.243 177.376 177.584 0.057 0.000 1.075 84 A CA -0.071 52.000 52.037 0.057 0.000 0.671 84 A CB 1.369 20.406 19.000 0.061 0.000 1.277 84 A HN 1.852 nan 8.150 nan 0.000 0.417 85 G N -1.112 107.723 108.800 0.059 0.000 2.569 85 G HA2 0.822 4.782 3.960 -0.000 0.000 0.300 85 G HA3 0.822 4.782 3.960 -0.000 0.000 0.300 85 G C 0.598 175.521 174.900 0.038 0.000 1.269 85 G CA 0.305 45.432 45.100 0.046 0.000 0.959 85 G HN 2.483 nan 8.290 nan 0.000 0.478 86 G N -0.055 108.761 108.800 0.026 0.000 2.514 86 G HA2 0.240 4.200 3.960 -0.000 0.000 0.265 86 G HA3 0.240 4.200 3.960 -0.000 0.000 0.265 86 G C 0.812 175.725 174.900 0.021 0.000 1.150 86 G CA 0.484 45.590 45.100 0.011 0.000 0.959 86 G HN 2.148 nan 8.290 nan 0.000 0.556 87 A N 0.730 123.541 122.820 -0.016 0.000 2.797 87 A HA 0.707 5.027 4.320 -0.000 0.000 0.296 87 A C 0.843 178.407 177.584 -0.033 0.000 1.580 87 A CA 1.413 53.446 52.037 -0.008 0.000 1.277 87 A CB -0.748 18.184 19.000 -0.114 0.000 1.101 87 A HN 2.346 nan 8.150 nan 0.000 0.562 88 A N 2.407 125.301 122.820 0.123 0.000 2.671 88 A HA 0.404 4.724 4.320 -0.000 0.000 0.306 88 A C 0.559 178.315 177.584 0.288 0.000 1.473 88 A CA -0.295 51.831 52.037 0.149 0.000 1.155 88 A CB -0.686 18.377 19.000 0.106 0.000 1.123 88 A HN 0.920 nan 8.150 nan 0.000 0.545 89 H N 1.978 121.098 119.070 0.083 0.000 2.592 89 H HA 0.001 4.557 4.556 -0.000 0.000 0.265 89 H C 1.700 177.048 175.328 0.034 0.000 0.955 89 H CA 0.057 56.138 56.048 0.055 0.000 1.175 89 H CB 0.415 30.223 29.762 0.076 0.000 1.433 89 H HN 0.637 nan 8.280 nan 0.000 0.537 90 L N 2.533 123.834 121.223 0.131 0.000 1.990 90 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 90 L C -0.932 175.993 176.870 0.092 0.000 1.072 90 L CA 1.917 56.802 54.840 0.074 0.000 0.755 90 L CB -0.934 41.137 42.059 0.020 0.000 0.889 90 L HN 0.089 nan 8.230 nan 0.000 0.432 91 P HA -0.100 nan 4.420 nan 0.000 0.214 91 P C 1.643 178.980 177.300 0.063 0.000 1.163 91 P CA 1.868 65.011 63.100 0.072 0.000 0.883 91 P CB -0.441 31.294 31.700 0.058 0.000 0.788 92 G N -0.593 108.233 108.800 0.044 0.000 2.421 92 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 92 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 92 G C 1.428 176.314 174.900 -0.024 0.000 1.171 92 G CA 0.965 46.064 45.100 -0.001 0.000 0.775 92 G HN 0.101 nan 8.290 nan 0.000 0.543 93 M N 0.168 119.772 119.600 0.007 0.000 2.296 93 M HA 0.034 4.514 4.480 -0.000 0.000 0.265 93 M C 2.629 179.005 176.300 0.125 0.000 1.064 93 M CA 0.297 55.579 55.300 -0.030 0.000 1.109 93 M CB -1.411 31.238 32.600 0.082 0.000 1.396 93 M HN 0.406 nan 8.290 nan 0.000 0.430 94 C N 0.624 120.041 119.300 0.195 0.000 2.453 94 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 94 C C 2.935 178.043 174.990 0.198 0.000 1.262 94 C CA 1.345 60.525 59.018 0.270 0.000 1.718 94 C CB -1.092 26.774 27.740 0.209 0.000 2.031 94 C HN 0.586 nan 8.230 nan 0.000 0.480 95 A N 0.275 123.154 122.820 0.098 0.000 1.972 95 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 95 A C 2.421 180.010 177.584 0.008 0.000 1.169 95 A CA 2.086 54.154 52.037 0.052 0.000 0.635 95 A CB -1.014 17.998 19.000 0.020 0.000 0.810 95 A HN 0.877 nan 8.150 nan 0.000 0.446 96 A N -1.967 120.808 122.820 -0.076 0.000 2.019 96 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 96 A C 1.847 179.312 177.584 -0.198 0.000 1.164 96 A CA 1.158 53.058 52.037 -0.228 0.000 0.644 96 A CB -0.517 18.198 19.000 -0.476 0.000 0.805 96 A HN 0.776 nan 8.150 nan 0.000 0.449 97 W N -0.829 120.483 121.300 0.019 0.000 3.177 97 W HA 0.260 4.920 4.660 -0.000 0.000 0.309 97 W C 0.649 177.172 176.519 0.007 0.000 1.224 97 W CA 0.523 57.877 57.345 0.015 0.000 1.718 97 W CB -0.207 29.268 29.460 0.025 0.000 1.078 97 W HN 0.211 nan 8.180 nan 0.000 0.618 98 T N 0.243 114.919 114.554 0.204 0.000 2.908 98 T HA 0.366 4.716 4.350 -0.000 0.000 0.290 98 T C 0.894 175.637 174.700 0.070 0.000 1.034 98 T CA -0.410 61.760 62.100 0.117 0.000 1.010 98 T CB 1.636 70.563 68.868 0.098 0.000 1.068 98 T HN -0.261 nan 8.240 nan 0.000 0.481 99 R N 2.328 122.856 120.500 0.046 0.000 2.312 99 R HA 0.320 4.660 4.340 -0.000 0.000 0.205 99 R C 0.535 176.849 176.300 0.023 0.000 0.904 99 R CA -0.019 56.098 56.100 0.027 0.000 1.052 99 R CB -0.750 29.560 30.300 0.018 0.000 1.014 99 R HN 0.531 nan 8.270 nan 0.000 0.503 100 L N 3.257 124.498 121.223 0.030 0.000 2.464 100 L HA 0.189 4.529 4.340 -0.000 0.000 0.264 100 L C -1.721 175.170 176.870 0.036 0.000 1.199 100 L CA -1.730 53.128 54.840 0.031 0.000 0.818 100 L CB 0.001 42.083 42.059 0.038 0.000 1.102 100 L HN -0.149 nan 8.230 nan 0.000 0.473 101 P HA 0.126 nan 4.420 nan 0.000 0.276 101 P C -0.976 176.351 177.300 0.045 0.000 1.235 101 P CA -0.129 62.991 63.100 0.033 0.000 0.772 101 P CB 1.250 32.967 31.700 0.029 0.000 0.871 102 V N 4.975 124.915 119.914 0.044 0.000 2.417 102 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 102 V C 0.418 176.537 176.094 0.042 0.000 1.024 102 V CA -0.680 61.653 62.300 0.055 0.000 0.861 102 V CB 1.544 33.406 31.823 0.064 0.000 0.985 102 V HN 0.377 nan 8.190 nan 0.000 0.436 103 L N 4.231 125.479 121.223 0.042 0.000 2.307 103 L HA 0.787 5.127 4.340 -0.000 0.000 0.284 103 L C 0.640 177.529 176.870 0.033 0.000 1.023 103 L CA -0.388 54.470 54.840 0.029 0.000 0.810 103 L CB 1.719 43.790 42.059 0.020 0.000 1.231 103 L HN 0.746 nan 8.230 nan 0.000 0.423 104 G N 2.204 111.020 108.800 0.028 0.000 2.379 104 G HA2 0.580 4.540 3.960 -0.000 0.000 0.327 104 G HA3 0.580 4.540 3.960 -0.000 0.000 0.327 104 G C -0.962 173.952 174.900 0.024 0.000 1.145 104 G CA -0.351 44.768 45.100 0.031 0.000 0.905 104 G HN 0.293 nan 8.290 nan 0.000 0.466 105 V N 4.017 123.947 119.914 0.027 0.000 2.350 105 V HA 0.314 4.434 4.120 -0.000 0.000 0.285 105 V C -2.219 173.891 176.094 0.026 0.000 1.014 105 V CA -1.645 60.668 62.300 0.021 0.000 0.831 105 V CB 2.083 33.916 31.823 0.018 0.000 1.000 105 V HN 0.573 nan 8.190 nan 0.000 0.433 106 P HA 0.211 nan 4.420 nan 0.000 0.280 106 P C -0.361 176.952 177.300 0.022 0.000 1.300 106 P CA -0.050 63.065 63.100 0.026 0.000 0.785 106 P CB 0.816 32.529 31.700 0.021 0.000 0.874 107 V N 4.039 123.971 119.914 0.029 0.000 2.530 107 V HA 0.059 4.179 4.120 -0.000 0.000 0.282 107 V C 0.997 177.104 176.094 0.022 0.000 1.048 107 V CA -0.366 61.950 62.300 0.026 0.000 0.997 107 V CB 0.490 32.335 31.823 0.036 0.000 0.987 107 V HN 0.551 nan 8.190 nan 0.000 0.477 108 E N 3.187 123.396 120.200 0.016 0.000 2.465 108 E HA 0.098 4.448 4.350 -0.000 0.000 0.260 108 E C 0.173 176.782 176.600 0.016 0.000 0.980 108 E CA -0.166 56.242 56.400 0.013 0.000 0.927 108 E CB 0.569 30.274 29.700 0.007 0.000 0.934 108 E HN 0.866 nan 8.360 nan 0.000 0.459 109 S N 3.776 119.485 115.700 0.014 0.000 2.651 109 S HA 0.270 4.740 4.470 -0.000 0.000 0.291 109 S C 0.923 175.528 174.600 0.009 0.000 1.141 109 S CA -0.878 57.330 58.200 0.013 0.000 1.027 109 S CB 2.105 65.312 63.200 0.011 0.000 1.043 109 S HN 0.744 nan 8.310 nan 0.000 0.530 110 R N 0.899 121.404 120.500 0.008 0.000 2.096 110 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 110 R C 2.217 178.519 176.300 0.004 0.000 1.134 110 R CA 1.838 57.941 56.100 0.006 0.000 0.917 110 R CB -1.157 29.145 30.300 0.005 0.000 0.832 110 R HN 0.839 nan 8.270 nan 0.000 0.430 111 A N 1.049 123.871 122.820 0.003 0.000 1.840 111 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 111 A C 2.116 179.702 177.584 0.003 0.000 1.198 111 A CA 1.152 53.190 52.037 0.002 0.000 0.608 111 A CB -0.500 18.501 19.000 0.001 0.000 0.839 111 A HN 0.401 nan 8.150 nan 0.000 0.443 112 L N -0.739 120.487 121.223 0.004 0.000 2.612 112 L HA 0.037 4.377 4.340 -0.000 0.000 0.230 112 L C 0.020 176.894 176.870 0.006 0.000 1.140 112 L CA -0.016 54.827 54.840 0.006 0.000 0.896 112 L CB -0.239 41.825 42.059 0.007 0.000 1.065 112 L HN 0.283 nan 8.230 nan 0.000 0.447 113 K N 0.442 120.846 120.400 0.006 0.000 3.016 113 K HA -0.253 4.067 4.320 -0.000 0.000 0.262 113 K C 1.094 177.699 176.600 0.007 0.000 1.043 113 K CA 0.782 57.072 56.287 0.006 0.000 0.761 113 K CB -2.289 30.214 32.500 0.004 0.000 1.230 113 K HN 0.671 nan 8.250 nan 0.000 0.485 114 G N -0.653 108.153 108.800 0.010 0.000 2.176 114 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.253 114 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.253 114 G C 0.906 175.815 174.900 0.014 0.000 0.979 114 G CA 0.453 45.561 45.100 0.013 0.000 0.641 114 G HN 0.210 nan 8.290 nan 0.000 0.530 115 M N 1.381 120.988 119.600 0.012 0.000 2.175 115 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 115 M C 2.355 178.666 176.300 0.018 0.000 1.063 115 M CA 2.322 57.630 55.300 0.013 0.000 1.119 115 M CB -0.920 31.686 32.600 0.010 0.000 1.377 115 M HN 0.546 nan 8.290 nan 0.000 0.415 116 D N -0.756 119.656 120.400 0.020 0.000 2.144 116 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 116 D C 1.773 178.096 176.300 0.039 0.000 0.978 116 D CA 1.346 55.362 54.000 0.028 0.000 0.833 116 D CB -0.778 40.036 40.800 0.024 0.000 0.961 116 D HN 0.170 nan 8.370 nan 0.000 0.470 117 S N 0.349 116.069 115.700 0.035 0.000 2.348 117 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 117 S C 1.775 176.400 174.600 0.042 0.000 1.033 117 S CA 0.834 59.059 58.200 0.043 0.000 1.010 117 S CB -0.499 62.722 63.200 0.034 0.000 0.891 117 S HN 0.240 nan 8.310 nan 0.000 0.442 118 L N 2.161 123.402 121.223 0.030 0.000 1.970 118 L HA -0.057 4.282 4.340 -0.000 0.000 0.212 118 L C 2.038 178.923 176.870 0.025 0.000 1.071 118 L CA 1.764 56.618 54.840 0.024 0.000 0.751 118 L CB -0.882 41.187 42.059 0.016 0.000 0.889 118 L HN 0.295 nan 8.230 nan 0.000 0.432 119 L N -1.152 120.086 121.223 0.025 0.000 2.083 119 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 119 L C 2.418 179.306 176.870 0.030 0.000 1.083 119 L CA 1.279 56.133 54.840 0.023 0.000 0.752 119 L CB -0.740 41.332 42.059 0.020 0.000 0.899 119 L HN 0.252 nan 8.230 nan 0.000 0.433 120 S N -0.243 115.487 115.700 0.050 0.000 2.447 120 S HA -0.021 4.449 4.470 -0.000 0.000 0.233 120 S C 1.858 176.495 174.600 0.062 0.000 1.006 120 S CA 1.016 59.262 58.200 0.076 0.000 0.957 120 S CB -0.034 63.250 63.200 0.140 0.000 0.773 120 S HN 0.319 nan 8.310 nan 0.000 0.507 121 I N -0.668 119.932 120.570 0.050 0.000 2.685 121 I HA 0.053 4.223 4.170 -0.000 0.000 0.251 121 I C 2.170 178.298 176.117 0.019 0.000 1.102 121 I CA 0.374 61.698 61.300 0.039 0.000 1.442 121 I CB -0.284 37.741 38.000 0.042 0.000 1.194 121 I HN 0.101 nan 8.210 nan 0.000 0.448 122 V N 0.928 120.852 119.914 0.016 0.000 2.515 122 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 122 V C 1.692 177.786 176.094 0.001 0.000 1.058 122 V CA 1.500 63.805 62.300 0.008 0.000 1.064 122 V CB -0.367 31.461 31.823 0.008 0.000 0.675 122 V HN 0.402 nan 8.190 nan 0.000 0.461 123 Q N 0.378 120.177 119.800 -0.001 0.000 2.283 123 Q HA 0.135 4.475 4.340 -0.000 0.000 0.223 123 Q C 0.198 176.187 176.000 -0.018 0.000 0.918 123 Q CA 0.083 55.881 55.803 -0.008 0.000 0.952 123 Q CB -0.330 28.405 28.738 -0.006 0.000 1.030 123 Q HN 0.476 nan 8.270 nan 0.000 0.452 124 M N 2.458 122.046 119.600 -0.020 0.000 2.248 124 M HA 0.112 4.592 4.480 -0.000 0.000 0.345 124 M C -1.605 174.678 176.300 -0.030 0.000 1.243 124 M CA -1.369 53.913 55.300 -0.030 0.000 1.090 124 M CB -0.434 32.150 32.600 -0.027 0.000 1.683 124 M HN 0.024 nan 8.290 nan 0.000 0.450 125 P HA 0.226 nan 4.420 nan 0.000 0.274 125 P C 0.032 177.314 177.300 -0.031 0.000 1.256 125 P CA -0.433 62.647 63.100 -0.033 0.000 0.795 125 P CB 0.289 31.966 31.700 -0.039 0.000 1.038 126 G N -1.004 107.781 108.800 -0.026 0.000 2.305 126 G HA2 0.320 4.280 3.960 -0.000 0.000 0.243 126 G HA3 0.320 4.280 3.960 -0.000 0.000 0.243 126 G C 0.925 175.808 174.900 -0.028 0.000 1.288 126 G CA 0.353 45.439 45.100 -0.023 0.000 0.901 126 G HN 0.909 nan 8.290 nan 0.000 0.516 127 G N 0.036 108.820 108.800 -0.026 0.000 2.352 127 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.204 127 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.204 127 G C 0.078 174.959 174.900 -0.032 0.000 1.004 127 G CA 0.176 45.259 45.100 -0.029 0.000 0.648 127 G HN 1.563 nan 8.290 nan 0.000 0.491 128 V N 2.824 122.716 119.914 -0.036 0.000 2.443 128 V HA 0.486 4.606 4.120 -0.000 0.000 0.272 128 V C -2.351 173.727 176.094 -0.027 0.000 1.002 128 V CA -1.245 61.032 62.300 -0.038 0.000 0.840 128 V CB 1.691 33.477 31.823 -0.061 0.000 1.042 128 V HN 0.203 nan 8.190 nan 0.000 0.446 129 P HA 0.500 nan 4.420 nan 0.000 0.277 129 P C -0.921 176.379 177.300 0.000 0.000 1.240 129 P CA -0.374 62.721 63.100 -0.008 0.000 0.798 129 P CB 1.461 33.159 31.700 -0.004 0.000 0.979 130 V N 1.899 121.815 119.914 0.003 0.000 2.532 130 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 130 V C 0.428 176.528 176.094 0.011 0.000 1.036 130 V CA -0.670 61.637 62.300 0.012 0.000 0.876 130 V CB 1.750 33.582 31.823 0.014 0.000 1.012 130 V HN 0.757 nan 8.190 nan 0.000 0.432 131 G N 3.055 111.863 108.800 0.013 0.000 2.372 131 G HA2 0.431 4.391 3.960 -0.000 0.000 0.286 131 G HA3 0.431 4.391 3.960 -0.000 0.000 0.286 131 G C 0.133 175.040 174.900 0.011 0.000 1.153 131 G CA 0.074 45.180 45.100 0.010 0.000 0.985 131 G HN 0.579 nan 8.290 nan 0.000 0.429 132 T N 3.754 118.313 114.554 0.009 0.000 2.875 132 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 132 T C 0.266 174.970 174.700 0.006 0.000 0.995 132 T CA -0.553 61.553 62.100 0.010 0.000 1.060 132 T CB 1.584 70.459 68.868 0.011 0.000 0.967 132 T HN 0.100 nan 8.240 nan 0.000 0.476 133 L N 1.280 122.506 121.223 0.005 0.000 2.299 133 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 133 L C 0.931 177.800 176.870 -0.001 0.000 1.012 133 L CA -1.146 53.694 54.840 -0.001 0.000 0.816 133 L CB 0.605 42.660 42.059 -0.006 0.000 1.355 133 L HN 0.773 nan 8.230 nan 0.000 0.457 134 A N 0.317 123.134 122.820 -0.006 0.000 2.448 134 A HA 0.279 4.599 4.320 -0.000 0.000 0.239 134 A C 0.242 177.822 177.584 -0.008 0.000 1.080 134 A CA -0.159 51.873 52.037 -0.008 0.000 0.779 134 A CB -0.293 18.699 19.000 -0.013 0.000 1.026 134 A HN 0.536 nan 8.150 nan 0.000 0.499 135 I N 1.581 122.147 120.570 -0.006 0.000 2.618 135 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 135 I C 1.295 177.403 176.117 -0.014 0.000 1.146 135 I CA 1.598 62.895 61.300 -0.004 0.000 1.425 135 I CB -0.302 37.697 38.000 -0.001 0.000 1.383 135 I HN 1.174 nan 8.210 nan 0.000 0.562 136 G N 4.196 112.990 108.800 -0.011 0.000 2.584 136 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.229 136 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.229 136 G C 0.717 175.591 174.900 -0.044 0.000 1.320 136 G CA 0.081 45.168 45.100 -0.021 0.000 0.891 136 G HN 0.900 nan 8.290 nan 0.000 0.573 137 A N -0.992 121.774 122.820 -0.091 0.000 1.892 137 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 137 A C 2.829 180.283 177.584 -0.216 0.000 1.188 137 A CA 3.492 55.388 52.037 -0.235 0.000 0.631 137 A CB -1.000 17.695 19.000 -0.508 0.000 0.822 137 A HN 1.628 nan 8.150 nan 0.000 0.447 138 S N -0.680 114.932 115.700 -0.148 0.000 2.382 138 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 138 S C 2.043 176.608 174.600 -0.059 0.000 1.027 138 S CA 1.180 59.324 58.200 -0.094 0.000 0.991 138 S CB -0.640 62.524 63.200 -0.061 0.000 0.823 138 S HN 0.809 nan 8.310 nan 0.000 0.469 139 G N 1.132 109.905 108.800 -0.045 0.000 2.402 139 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.216 139 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.216 139 G C 1.555 176.440 174.900 -0.025 0.000 1.162 139 G CA 0.838 45.922 45.100 -0.026 0.000 0.777 139 G HN 0.567 nan 8.290 nan 0.000 0.539 140 A N 0.765 123.571 122.820 -0.024 0.000 1.877 140 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 140 A C 2.209 179.778 177.584 -0.023 0.000 1.186 140 A CA 2.136 54.166 52.037 -0.010 0.000 0.620 140 A CB -0.433 18.579 19.000 0.020 0.000 0.822 140 A HN 0.397 nan 8.150 nan 0.000 0.443 141 K N -0.547 119.834 120.400 -0.031 0.000 2.057 141 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 141 K C 1.557 178.111 176.600 -0.076 0.000 1.049 141 K CA 1.591 57.852 56.287 -0.044 0.000 0.931 141 K CB -0.208 32.270 32.500 -0.036 0.000 0.714 141 K HN 0.384 nan 8.250 nan 0.000 0.440 142 N N 0.643 119.310 118.700 -0.055 0.000 2.381 142 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 142 N C 1.452 176.926 175.510 -0.060 0.000 1.025 142 N CA 1.076 54.093 53.050 -0.055 0.000 0.888 142 N CB -0.175 38.295 38.487 -0.028 0.000 0.965 142 N HN 0.309 nan 8.380 nan 0.000 0.438 143 A N 0.744 123.535 122.820 -0.049 0.000 1.898 143 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 143 A C 2.330 179.875 177.584 -0.064 0.000 1.181 143 A CA 1.640 53.653 52.037 -0.040 0.000 0.620 143 A CB -0.690 18.297 19.000 -0.021 0.000 0.819 143 A HN 0.278 nan 8.150 nan 0.000 0.442 144 A N -0.267 122.496 122.820 -0.094 0.000 1.898 144 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 144 A C 2.168 179.648 177.584 -0.172 0.000 1.181 144 A CA 1.443 53.397 52.037 -0.139 0.000 0.620 144 A CB -0.583 18.316 19.000 -0.168 0.000 0.819 144 A HN 0.453 nan 8.150 nan 0.000 0.442 145 L N -1.093 120.010 121.223 -0.201 0.000 2.093 145 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 145 L C 2.530 179.318 176.870 -0.138 0.000 1.085 145 L CA 0.975 55.669 54.840 -0.243 0.000 0.755 145 L CB -0.397 41.499 42.059 -0.271 0.000 0.904 145 L HN 0.456 nan 8.230 nan 0.000 0.435 146 L N 0.069 121.240 121.223 -0.088 0.000 2.056 146 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 146 L C 2.621 179.470 176.870 -0.035 0.000 1.078 146 L CA 2.034 56.847 54.840 -0.045 0.000 0.749 146 L CB -0.820 41.224 42.059 -0.026 0.000 0.901 146 L HN 0.144 nan 8.230 nan 0.000 0.433 147 A N -0.469 122.325 122.820 -0.044 0.000 1.908 147 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 147 A C 2.456 180.017 177.584 -0.037 0.000 1.181 147 A CA 1.920 53.941 52.037 -0.027 0.000 0.627 147 A CB -1.165 17.813 19.000 -0.037 0.000 0.818 147 A HN 0.575 nan 8.150 nan 0.000 0.445 148 A N 0.328 123.098 122.820 -0.082 0.000 1.902 148 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 148 A C 2.500 180.051 177.584 -0.055 0.000 1.181 148 A CA 2.353 54.333 52.037 -0.095 0.000 0.623 148 A CB -0.991 17.913 19.000 -0.161 0.000 0.818 148 A HN 1.054 nan 8.150 nan 0.000 0.443 149 S N -0.279 115.397 115.700 -0.039 0.000 2.423 149 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 149 S C 1.811 176.436 174.600 0.040 0.000 1.014 149 S CA 1.255 59.454 58.200 -0.002 0.000 0.965 149 S CB -0.627 62.572 63.200 -0.001 0.000 0.785 149 S HN 0.488 nan 8.310 nan 0.000 0.495 150 I N 1.132 121.735 120.570 0.054 0.000 2.235 150 I HA -0.060 4.110 4.170 -0.000 0.000 0.241 150 I C 2.352 178.627 176.117 0.265 0.000 1.085 150 I CA 1.009 62.388 61.300 0.131 0.000 1.378 150 I CB -0.328 37.738 38.000 0.109 0.000 1.076 150 I HN 0.262 nan 8.210 nan 0.000 0.415 151 L N 0.659 121.944 121.223 0.102 0.000 2.131 151 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 151 L C 2.769 179.482 176.870 -0.263 0.000 1.092 151 L CA 1.093 55.828 54.840 -0.176 0.000 0.759 151 L CB -0.726 41.214 42.059 -0.198 0.000 0.903 151 L HN 0.232 nan 8.230 nan 0.000 0.435 152 A N 0.162 122.946 122.820 -0.061 0.000 2.070 152 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 152 A C 2.235 179.854 177.584 0.059 0.000 1.159 152 A CA 1.125 53.146 52.037 -0.028 0.000 0.656 152 A CB -0.601 18.397 19.000 -0.002 0.000 0.800 152 A HN 0.394 nan 8.150 nan 0.000 0.453 153 L N -1.635 119.703 121.223 0.192 0.000 2.191 153 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 153 L C 1.697 178.772 176.870 0.342 0.000 1.103 153 L CA 1.423 56.415 54.840 0.254 0.000 0.769 153 L CB -0.475 41.730 42.059 0.244 0.000 0.908 153 L HN 0.846 nan 8.230 nan 0.000 0.438 154 Y N -3.984 116.318 120.300 0.003 0.000 2.719 154 Y HA 0.429 4.979 4.550 -0.000 0.000 0.251 154 Y C 0.245 176.148 175.900 0.005 0.000 1.159 154 Y CA -0.934 57.168 58.100 0.004 0.000 1.166 154 Y CB 0.055 38.517 38.460 0.003 0.000 1.219 154 Y HN -0.050 nan 8.280 nan 0.000 0.551 155 N N 2.152 120.799 118.700 -0.088 0.000 2.640 155 N HA 0.285 5.025 4.740 -0.000 0.000 0.262 155 N C -2.630 172.851 175.510 -0.048 0.000 1.174 155 N CA -2.106 50.874 53.050 -0.117 0.000 0.791 155 N CB 1.880 40.232 38.487 -0.226 0.000 1.279 155 N HN -0.054 nan 8.380 nan 0.000 0.535 156 P HA -0.103 nan 4.420 nan 0.000 0.216 156 P C 1.053 178.352 177.300 -0.002 0.000 1.153 156 P CA 1.427 64.528 63.100 0.003 0.000 0.858 156 P CB 0.405 32.111 31.700 0.010 0.000 0.789 157 A N -0.720 122.093 122.820 -0.011 0.000 1.877 157 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 157 A C 2.127 179.706 177.584 -0.009 0.000 1.186 157 A CA 1.541 53.574 52.037 -0.007 0.000 0.620 157 A CB -1.638 17.356 19.000 -0.010 0.000 0.822 157 A HN 0.176 nan 8.150 nan 0.000 0.443 158 L N -0.232 120.974 121.223 -0.029 0.000 2.093 158 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 158 L C 2.609 179.469 176.870 -0.016 0.000 1.085 158 L CA 2.068 56.888 54.840 -0.034 0.000 0.755 158 L CB -0.901 41.114 42.059 -0.073 0.000 0.904 158 L HN 0.338 nan 8.230 nan 0.000 0.435 159 A N -0.221 122.592 122.820 -0.012 0.000 1.908 159 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 159 A C 2.470 180.069 177.584 0.025 0.000 1.181 159 A CA 2.100 54.142 52.037 0.009 0.000 0.627 159 A CB -1.229 17.780 19.000 0.016 0.000 0.818 159 A HN 0.594 nan 8.150 nan 0.000 0.445 160 A N -0.451 122.383 122.820 0.023 0.000 1.898 160 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 160 A C 2.249 179.862 177.584 0.049 0.000 1.181 160 A CA 1.410 53.467 52.037 0.033 0.000 0.620 160 A CB -0.459 18.556 19.000 0.025 0.000 0.819 160 A HN 0.546 nan 8.150 nan 0.000 0.442 161 R N -1.206 119.321 120.500 0.045 0.000 2.096 161 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 161 R C 2.082 178.450 176.300 0.114 0.000 1.127 161 R CA 1.423 57.565 56.100 0.070 0.000 0.968 161 R CB -0.560 29.768 30.300 0.046 0.000 0.861 161 R HN 0.488 nan 8.270 nan 0.000 0.440 162 L N 1.427 122.697 121.223 0.079 0.000 2.056 162 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 162 L C 2.256 179.229 176.870 0.170 0.000 1.078 162 L CA 1.880 56.782 54.840 0.102 0.000 0.749 162 L CB -0.473 41.601 42.059 0.025 0.000 0.901 162 L HN 0.021 nan 8.230 nan 0.000 0.433 163 E N -0.793 119.474 120.200 0.111 0.000 2.085 163 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 163 E C 1.986 178.650 176.600 0.106 0.000 0.994 163 E CA 2.201 58.659 56.400 0.098 0.000 0.801 163 E CB -0.556 29.181 29.700 0.062 0.000 0.743 163 E HN 0.496 nan 8.360 nan 0.000 0.453 164 T N -0.418 114.200 114.554 0.106 0.000 2.746 164 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 164 T C 1.228 175.990 174.700 0.102 0.000 1.039 164 T CA 1.321 63.471 62.100 0.084 0.000 1.142 164 T CB -0.616 68.298 68.868 0.077 0.000 0.866 164 T HN 0.434 nan 8.240 nan 0.000 0.444 165 W N 2.186 123.486 121.300 -0.000 0.000 2.358 165 W HA -0.097 4.563 4.660 -0.000 0.000 0.303 165 W C 2.354 178.872 176.519 -0.001 0.000 1.208 165 W CA 0.802 58.146 57.345 -0.001 0.000 1.274 165 W CB 0.032 29.491 29.460 -0.002 0.000 1.138 165 W HN -0.066 nan 8.180 nan 0.000 0.515 166 R N 0.198 120.900 120.500 0.336 0.000 2.075 166 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 166 R C 2.239 178.538 176.300 -0.002 0.000 1.126 166 R CA 1.614 57.836 56.100 0.203 0.000 0.963 166 R CB -1.661 28.768 30.300 0.215 0.000 0.858 166 R HN 0.320 nan 8.270 nan 0.000 0.435 167 A N 1.058 123.880 122.820 0.003 0.000 1.933 167 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 167 A C 2.183 179.712 177.584 -0.091 0.000 1.175 167 A CA 1.055 53.074 52.037 -0.031 0.000 0.628 167 A CB -0.435 18.560 19.000 -0.008 0.000 0.814 167 A HN 0.210 nan 8.150 nan 0.000 0.444 168 L N -0.261 120.870 121.223 -0.153 0.000 2.109 168 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 168 L C 2.535 179.238 176.870 -0.277 0.000 1.086 168 L CA 2.478 57.191 54.840 -0.210 0.000 0.760 168 L CB -0.642 41.260 42.059 -0.262 0.000 0.910 168 L HN 0.618 nan 8.230 nan 0.000 0.437 169 Q N -1.267 118.289 119.800 -0.407 0.000 2.061 169 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 169 Q C 1.866 177.750 176.000 -0.193 0.000 0.984 169 Q CA 2.508 58.078 55.803 -0.390 0.000 0.846 169 Q CB -0.157 28.289 28.738 -0.485 0.000 0.902 169 Q HN 0.533 nan 8.270 nan 0.000 0.421 170 T N 0.571 115.045 114.554 -0.134 0.000 2.708 170 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 170 T C 1.762 176.418 174.700 -0.072 0.000 1.037 170 T CA 1.369 63.423 62.100 -0.076 0.000 1.146 170 T CB -0.400 68.441 68.868 -0.045 0.000 0.865 170 T HN 0.488 nan 8.240 nan 0.000 0.435 171 A N 1.032 123.804 122.820 -0.081 0.000 2.067 171 A HA 0.006 4.325 4.320 -0.000 0.000 0.219 171 A C 2.389 179.930 177.584 -0.071 0.000 1.158 171 A CA 1.320 53.317 52.037 -0.066 0.000 0.661 171 A CB -0.442 18.520 19.000 -0.063 0.000 0.801 171 A HN 0.428 nan 8.150 nan 0.000 0.452 172 S N -0.546 115.096 115.700 -0.096 0.000 2.558 172 S HA 0.128 4.598 4.470 -0.000 0.000 0.217 172 S C 0.490 175.048 174.600 -0.071 0.000 0.975 172 S CA -0.100 58.046 58.200 -0.090 0.000 0.912 172 S CB -0.090 63.036 63.200 -0.124 0.000 0.776 172 S HN 0.246 nan 8.310 nan 0.000 0.526 173 V N 5.398 125.274 119.914 -0.063 0.000 2.508 173 V HA 0.169 4.289 4.120 -0.000 0.000 0.281 173 V C -1.551 174.521 176.094 -0.036 0.000 1.041 173 V CA -1.720 60.552 62.300 -0.047 0.000 1.016 173 V CB 0.029 31.828 31.823 -0.041 0.000 0.984 173 V HN 0.280 nan 8.190 nan 0.000 0.478 174 P HA 0.208 nan 4.420 nan 0.000 0.272 174 P C 0.223 177.511 177.300 -0.020 0.000 1.223 174 P CA -0.402 62.683 63.100 -0.025 0.000 0.784 174 P CB 0.964 32.651 31.700 -0.022 0.000 0.923 175 N N -0.481 118.208 118.700 -0.018 0.000 2.416 175 N HA -0.008 4.732 4.740 -0.000 0.000 0.177 175 N C 0.543 176.046 175.510 -0.012 0.000 1.036 175 N CA 0.609 53.650 53.050 -0.015 0.000 0.901 175 N CB 0.171 38.650 38.487 -0.013 0.000 0.976 175 N HN 0.592 nan 8.380 nan 0.000 0.444 176 S N 0.096 115.789 115.700 -0.012 0.000 2.579 176 S HA 0.610 5.080 4.470 -0.000 0.000 0.272 176 S C -2.928 171.665 174.600 -0.011 0.000 1.141 176 S CA -1.094 57.099 58.200 -0.010 0.000 0.843 176 S CB 2.304 65.499 63.200 -0.009 0.000 1.122 176 S HN -0.094 nan 8.310 nan 0.000 0.468 177 P HA 0.491 nan 4.420 nan 0.000 0.279 177 P C -0.925 176.370 177.300 -0.008 0.000 1.252 177 P CA -0.666 62.428 63.100 -0.009 0.000 0.811 177 P CB 0.545 32.240 31.700 -0.008 0.000 1.035 178 I N 1.830 122.395 120.570 -0.008 0.000 2.281 178 I HA 0.071 4.241 4.170 -0.000 0.000 0.293 178 I C 1.596 177.710 176.117 -0.006 0.000 1.085 178 I CA -0.277 61.019 61.300 -0.007 0.000 1.257 178 I CB 0.553 38.549 38.000 -0.007 0.000 1.430 178 I HN 0.469 nan 8.210 nan 0.000 0.489 179 T N 0.000 114.551 114.554 -0.005 0.000 3.816 179 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 179 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 179 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658