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 3d9l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEAVKTFNSE LYSLNDYKPP ISKAKMTQIT KAAIKAIKFY KHVVQSVEKF DATA SEQUENCE IQKCKPEYKV PGLYVIDSIV RQSRHQFGQE KDVFAPRFSN NIISTFQNLY DATA SEQUENCE RCPGDDKSKI VRVLNLWQKN NVFKSEIIQP LLDMAAALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.142 176.300 -0.263 0.000 1.140 1 M CA 0.000 55.038 55.300 -0.436 0.000 0.988 1 M CB 0.000 31.977 32.600 -1.039 0.000 1.302 2 E N 2.592 122.708 120.200 -0.141 0.000 2.070 2 E HA -0.205 4.142 4.350 -0.006 0.000 0.197 2 E C 1.678 178.267 176.600 -0.019 0.000 1.004 2 E CA 2.503 58.870 56.400 -0.054 0.000 0.805 2 E CB 0.240 29.934 29.700 -0.010 0.000 0.744 2 E HN 0.823 nan 8.360 nan 0.000 0.451 3 A N 0.406 123.228 122.820 0.004 0.000 1.940 3 A HA -0.155 4.162 4.320 -0.006 0.000 0.219 3 A C 2.419 180.066 177.584 0.105 0.000 1.176 3 A CA 1.672 53.766 52.037 0.095 0.000 0.631 3 A CB -0.645 18.478 19.000 0.204 0.000 0.814 3 A HN 0.251 nan 8.150 nan 0.000 0.446 4 V N 0.079 119.981 119.914 -0.020 0.000 2.358 4 V HA -0.242 3.874 4.120 -0.006 0.000 0.246 4 V C 2.355 178.509 176.094 0.100 0.000 1.047 4 V CA 2.256 64.579 62.300 0.038 0.000 1.035 4 V CB -0.679 31.046 31.823 -0.164 0.000 0.658 4 V HN 0.546 nan 8.190 nan 0.000 0.452 5 K N -0.161 120.245 120.400 0.010 0.000 2.155 5 K HA -0.098 4.219 4.320 -0.006 0.000 0.203 5 K C 2.230 178.852 176.600 0.037 0.000 1.052 5 K CA 1.619 57.914 56.287 0.013 0.000 0.948 5 K CB -0.407 32.077 32.500 -0.027 0.000 0.728 5 K HN 0.435 nan 8.250 nan 0.000 0.448 6 T N 1.403 115.994 114.554 0.063 0.000 2.708 6 T HA -0.166 4.181 4.350 -0.006 0.000 0.266 6 T C 1.450 176.214 174.700 0.107 0.000 1.037 6 T CA 1.274 63.420 62.100 0.077 0.000 1.146 6 T CB -0.348 68.574 68.868 0.090 0.000 0.865 6 T HN 0.192 nan 8.240 nan 0.000 0.435 7 F N 3.119 123.096 119.950 0.046 0.000 2.069 7 F HA -0.175 4.348 4.527 -0.007 0.000 0.298 7 F C 2.064 177.895 175.800 0.053 0.000 1.113 7 F CA 1.282 59.317 58.000 0.058 0.000 1.214 7 F CB -0.624 38.430 39.000 0.091 0.000 0.978 7 F HN 0.045 nan 8.300 nan 0.000 0.474 8 N N 0.320 118.988 118.700 -0.054 0.000 2.094 8 N HA -0.192 4.544 4.740 -0.006 0.000 0.191 8 N C 2.088 177.517 175.510 -0.137 0.000 1.023 8 N CA 1.686 54.662 53.050 -0.123 0.000 0.857 8 N CB -0.880 37.622 38.487 0.026 0.000 1.013 8 N HN 0.292 nan 8.380 nan 0.000 0.426 9 S N 0.880 116.533 115.700 -0.079 0.000 2.356 9 S HA -0.092 4.375 4.470 -0.006 0.000 0.223 9 S C 1.688 176.254 174.600 -0.057 0.000 1.032 9 S CA 0.904 59.083 58.200 -0.035 0.000 1.005 9 S CB -0.112 63.081 63.200 -0.011 0.000 0.867 9 S HN 0.323 nan 8.310 nan 0.000 0.449 10 E N 0.865 120.986 120.200 -0.132 0.000 2.051 10 E HA -0.118 4.229 4.350 -0.006 0.000 0.192 10 E C 2.155 178.596 176.600 -0.265 0.000 0.991 10 E CA 0.765 57.074 56.400 -0.152 0.000 0.799 10 E CB -0.533 29.092 29.700 -0.124 0.000 0.748 10 E HN 0.358 nan 8.360 nan 0.000 0.449 11 L N -0.028 120.888 121.223 -0.511 0.000 2.027 11 L HA -0.168 4.169 4.340 -0.006 0.000 0.206 11 L C 2.397 179.002 176.870 -0.441 0.000 1.074 11 L CA 1.634 56.108 54.840 -0.611 0.000 0.745 11 L CB -0.769 40.759 42.059 -0.885 0.000 0.898 11 L HN 0.084 nan 8.230 nan 0.000 0.433 12 Y N 0.056 120.183 120.300 -0.288 0.000 2.352 12 Y HA -0.185 4.362 4.550 -0.005 0.000 0.292 12 Y C 2.638 178.509 175.900 -0.048 0.000 1.136 12 Y CA 1.429 59.484 58.100 -0.075 0.000 1.227 12 Y CB -0.281 38.172 38.460 -0.013 0.000 0.991 12 Y HN 0.472 nan 8.280 nan 0.000 0.545 13 S N -0.533 115.205 115.700 0.064 0.000 2.603 13 S HA -0.101 4.365 4.470 -0.006 0.000 0.229 13 S C 1.825 176.504 174.600 0.132 0.000 0.972 13 S CA 0.592 58.855 58.200 0.104 0.000 0.935 13 S CB -0.910 62.382 63.200 0.154 0.000 0.769 13 S HN 0.555 nan 8.310 nan 0.000 0.536 14 L N 1.789 122.994 121.223 -0.029 0.000 2.137 14 L HA -0.180 4.157 4.340 -0.006 0.000 0.213 14 L C 2.247 179.115 176.870 -0.003 0.000 1.085 14 L CA 1.324 56.175 54.840 0.018 0.000 0.760 14 L CB -0.792 41.175 42.059 -0.154 0.000 0.893 14 L HN 0.451 nan 8.230 nan 0.000 0.434 15 N N -0.197 118.310 118.700 -0.322 0.000 2.520 15 N HA -0.145 4.592 4.740 -0.006 0.000 0.185 15 N C 0.873 176.327 175.510 -0.094 0.000 1.068 15 N CA 0.909 53.693 53.050 -0.443 0.000 0.911 15 N CB -0.121 37.995 38.487 -0.618 0.000 0.961 15 N HN 0.402 nan 8.380 nan 0.000 0.446 16 D N -0.418 119.963 120.400 -0.030 0.000 2.347 16 D HA 0.003 4.639 4.640 -0.006 0.000 0.213 16 D C -0.181 175.939 176.300 -0.299 0.000 0.985 16 D CA 0.660 54.549 54.000 -0.186 0.000 0.879 16 D CB 0.155 40.749 40.800 -0.344 0.000 0.919 16 D HN 0.280 nan 8.370 nan 0.000 0.526 17 Y N 0.120 120.480 120.300 0.101 0.000 2.446 17 Y HA 0.299 4.846 4.550 -0.005 0.000 0.345 17 Y C 0.562 176.567 175.900 0.175 0.000 0.984 17 Y CA -1.154 57.016 58.100 0.116 0.000 1.058 17 Y CB 1.714 40.231 38.460 0.095 0.000 1.220 17 Y HN -0.463 nan 8.280 nan 0.000 0.455 18 K N 4.187 124.723 120.400 0.226 0.000 2.297 18 K HA 0.365 4.681 4.320 -0.006 0.000 0.286 18 K C -2.648 173.992 176.600 0.068 0.000 1.053 18 K CA -1.683 54.665 56.287 0.101 0.000 0.940 18 K CB 0.634 33.163 32.500 0.048 0.000 1.019 18 K HN 0.328 nan 8.250 nan 0.000 0.475 19 P HA 0.118 nan 4.420 nan 0.000 0.272 19 P C -2.462 174.820 177.300 -0.029 0.000 1.230 19 P CA -1.028 62.043 63.100 -0.049 0.000 0.788 19 P CB -0.094 31.502 31.700 -0.174 0.000 0.949 20 P HA 0.109 nan 4.420 nan 0.000 0.268 20 P C -0.367 176.959 177.300 0.043 0.000 1.204 20 P CA 0.226 63.344 63.100 0.030 0.000 0.768 20 P CB 0.330 32.054 31.700 0.039 0.000 0.842 21 I N 1.956 122.562 120.570 0.060 0.000 2.441 21 I HA 0.020 4.187 4.170 -0.006 0.000 0.287 21 I C 1.536 177.646 176.117 -0.011 0.000 1.049 21 I CA -0.128 61.186 61.300 0.023 0.000 1.381 21 I CB 0.541 38.563 38.000 0.037 0.000 1.409 21 I HN 0.469 nan 8.210 nan 0.000 0.523 22 S N 5.491 121.153 115.700 -0.063 0.000 2.576 22 S HA 0.023 4.490 4.470 -0.006 0.000 0.272 22 S C 1.086 175.642 174.600 -0.074 0.000 1.352 22 S CA -0.368 57.795 58.200 -0.062 0.000 1.021 22 S CB 1.175 64.334 63.200 -0.069 0.000 0.887 22 S HN 0.620 nan 8.310 nan 0.000 0.542 23 K N 1.796 122.158 120.400 -0.063 0.000 2.097 23 K HA 0.010 4.326 4.320 -0.006 0.000 0.206 23 K C 2.135 178.695 176.600 -0.067 0.000 1.049 23 K CA 1.703 57.949 56.287 -0.068 0.000 0.933 23 K CB -1.160 31.302 32.500 -0.063 0.000 0.717 23 K HN 0.765 nan 8.250 nan 0.000 0.442 24 A N 0.958 123.739 122.820 -0.065 0.000 1.877 24 A HA -0.183 4.134 4.320 -0.006 0.000 0.216 24 A C 2.071 179.606 177.584 -0.083 0.000 1.186 24 A CA 2.167 54.168 52.037 -0.060 0.000 0.620 24 A CB -0.677 18.296 19.000 -0.045 0.000 0.822 24 A HN 0.356 nan 8.150 nan 0.000 0.443 25 K N -0.633 119.683 120.400 -0.140 0.000 2.057 25 K HA -0.095 4.222 4.320 -0.006 0.000 0.207 25 K C 1.791 178.309 176.600 -0.136 0.000 1.049 25 K CA 2.093 58.257 56.287 -0.205 0.000 0.931 25 K CB -0.539 31.698 32.500 -0.439 0.000 0.714 25 K HN 0.286 nan 8.250 nan 0.000 0.440 26 M N 0.626 120.165 119.600 -0.101 0.000 2.159 26 M HA -0.092 4.385 4.480 -0.006 0.000 0.263 26 M C 1.712 177.992 176.300 -0.033 0.000 1.063 26 M CA 1.845 57.111 55.300 -0.056 0.000 1.110 26 M CB -0.658 31.919 32.600 -0.040 0.000 1.374 26 M HN 0.239 nan 8.290 nan 0.000 0.411 27 T N -0.052 114.479 114.554 -0.039 0.000 2.788 27 T HA -0.170 4.177 4.350 -0.006 0.000 0.268 27 T C 1.757 176.456 174.700 -0.002 0.000 1.044 27 T CA 1.467 63.554 62.100 -0.022 0.000 1.139 27 T CB -0.166 68.685 68.868 -0.028 0.000 0.867 27 T HN 0.513 nan 8.240 nan 0.000 0.454 28 Q N 0.198 119.990 119.800 -0.014 0.000 2.020 28 Q HA -0.024 4.313 4.340 -0.006 0.000 0.202 28 Q C 2.403 178.422 176.000 0.032 0.000 0.982 28 Q CA 1.290 57.095 55.803 0.004 0.000 0.838 28 Q CB -0.354 28.372 28.738 -0.019 0.000 0.899 28 Q HN 0.507 nan 8.270 nan 0.000 0.423 29 I N 0.338 120.915 120.570 0.012 0.000 2.208 29 I HA -0.304 3.863 4.170 -0.006 0.000 0.245 29 I C 2.232 178.458 176.117 0.181 0.000 1.097 29 I CA 1.309 62.644 61.300 0.059 0.000 1.363 29 I CB -0.374 37.619 38.000 -0.011 0.000 1.051 29 I HN 0.230 nan 8.210 nan 0.000 0.413 30 T N 0.329 114.943 114.554 0.099 0.000 2.777 30 T HA -0.153 4.194 4.350 -0.006 0.000 0.266 30 T C 1.907 176.654 174.700 0.077 0.000 1.040 30 T CA 1.123 63.267 62.100 0.073 0.000 1.141 30 T CB -0.129 68.753 68.868 0.023 0.000 0.868 30 T HN 0.285 nan 8.240 nan 0.000 0.444 31 K N 1.116 121.562 120.400 0.076 0.000 2.063 31 K HA -0.015 4.301 4.320 -0.006 0.000 0.208 31 K C 2.669 179.346 176.600 0.128 0.000 1.048 31 K CA 1.235 57.572 56.287 0.084 0.000 0.928 31 K CB -0.306 32.231 32.500 0.062 0.000 0.713 31 K HN 0.284 nan 8.250 nan 0.000 0.442 32 A N 1.462 124.384 122.820 0.169 0.000 1.902 32 A HA -0.149 4.167 4.320 -0.006 0.000 0.217 32 A C 2.360 180.103 177.584 0.265 0.000 1.181 32 A CA 1.914 54.096 52.037 0.242 0.000 0.623 32 A CB -0.693 18.484 19.000 0.294 0.000 0.818 32 A HN 0.354 nan 8.150 nan 0.000 0.443 33 A N -0.013 122.937 122.820 0.216 0.000 1.877 33 A HA -0.077 4.240 4.320 -0.006 0.000 0.216 33 A C 2.012 179.659 177.584 0.104 0.000 1.186 33 A CA 1.669 53.659 52.037 -0.078 0.000 0.620 33 A CB -0.486 18.327 19.000 -0.311 0.000 0.822 33 A HN 0.411 nan 8.150 nan 0.000 0.443 34 I N -0.084 120.572 120.570 0.143 0.000 2.252 34 I HA -0.191 3.976 4.170 -0.006 0.000 0.245 34 I C 2.151 178.440 176.117 0.286 0.000 1.102 34 I CA 1.548 63.023 61.300 0.290 0.000 1.385 34 I CB -1.210 36.938 38.000 0.246 0.000 1.064 34 I HN 0.365 nan 8.210 nan 0.000 0.414 35 K N 0.860 121.387 120.400 0.212 0.000 2.209 35 K HA -0.044 4.272 4.320 -0.006 0.000 0.204 35 K C 1.630 178.351 176.600 0.202 0.000 1.048 35 K CA 1.224 57.625 56.287 0.189 0.000 0.940 35 K CB -0.096 32.498 32.500 0.157 0.000 0.729 35 K HN 0.255 nan 8.250 nan 0.000 0.451 36 A N 0.860 123.816 122.820 0.225 0.000 2.370 36 A HA 0.066 4.383 4.320 -0.006 0.000 0.238 36 A C 1.573 179.309 177.584 0.254 0.000 1.289 36 A CA -0.116 52.082 52.037 0.268 0.000 0.885 36 A CB -0.445 18.697 19.000 0.236 0.000 0.961 36 A HN 0.224 nan 8.150 nan 0.000 0.499 37 I N 0.173 120.862 120.570 0.197 0.000 2.236 37 I HA -0.303 3.864 4.170 -0.006 0.000 0.249 37 I C 2.222 178.314 176.117 -0.041 0.000 1.102 37 I CA 2.126 63.472 61.300 0.078 0.000 1.365 37 I CB -0.015 37.951 38.000 -0.056 0.000 1.051 37 I HN 0.444 nan 8.210 nan 0.000 0.420 38 K N -0.106 120.200 120.400 -0.156 0.000 2.147 38 K HA -0.164 4.153 4.320 -0.006 0.000 0.205 38 K C 0.873 177.188 176.600 -0.476 0.000 1.049 38 K CA 1.432 57.480 56.287 -0.398 0.000 0.936 38 K CB -0.191 31.895 32.500 -0.689 0.000 0.722 38 K HN 0.335 nan 8.250 nan 0.000 0.446 39 F N 1.123 121.094 119.950 0.035 0.000 2.916 39 F HA 0.156 4.679 4.527 -0.006 0.000 0.294 39 F C 0.809 176.603 175.800 -0.011 0.000 1.189 39 F CA -1.051 56.964 58.000 0.024 0.000 1.369 39 F CB -0.461 38.531 39.000 -0.014 0.000 0.961 39 F HN 0.080 nan 8.300 nan 0.000 0.508 40 Y N -0.260 120.003 120.300 -0.061 0.000 2.256 40 Y HA -0.176 4.371 4.550 -0.006 0.000 0.288 40 Y C 1.817 177.617 175.900 -0.166 0.000 1.155 40 Y CA 1.105 59.058 58.100 -0.246 0.000 1.203 40 Y CB -0.739 37.208 38.460 -0.856 0.000 0.980 40 Y HN 0.015 nan 8.280 nan 0.000 0.530 41 K N -0.264 119.629 120.400 -0.846 0.000 2.147 41 K HA -0.148 4.168 4.320 -0.006 0.000 0.205 41 K C 1.663 178.072 176.600 -0.318 0.000 1.049 41 K CA 1.846 57.763 56.287 -0.616 0.000 0.936 41 K CB -0.336 31.750 32.500 -0.690 0.000 0.722 41 K HN 0.528 nan 8.250 nan 0.000 0.446 42 H N -0.174 118.824 119.070 -0.120 0.000 2.363 42 H HA -0.052 4.501 4.556 -0.006 0.000 0.301 42 H C 2.081 177.428 175.328 0.032 0.000 1.074 42 H CA 1.183 57.224 56.048 -0.012 0.000 1.354 42 H CB -0.160 29.618 29.762 0.026 0.000 1.397 42 H HN -0.125 nan 8.280 nan 0.000 0.516 43 V N 0.192 120.178 119.914 0.120 0.000 2.282 43 V HA -0.278 3.839 4.120 -0.006 0.000 0.249 43 V C 2.360 178.477 176.094 0.038 0.000 1.057 43 V CA 1.790 64.040 62.300 -0.083 0.000 1.032 43 V CB -0.667 31.035 31.823 -0.201 0.000 0.645 43 V HN 0.267 nan 8.190 nan 0.000 0.447 44 V N -0.443 119.449 119.914 -0.037 0.000 2.295 44 V HA -0.345 3.771 4.120 -0.006 0.000 0.246 44 V C 2.441 178.563 176.094 0.046 0.000 1.049 44 V CA 2.439 64.614 62.300 -0.208 0.000 1.024 44 V CB -0.668 30.853 31.823 -0.503 0.000 0.648 44 V HN 0.647 nan 8.190 nan 0.000 0.447 45 Q N -0.127 119.693 119.800 0.034 0.000 2.061 45 Q HA -0.218 4.118 4.340 -0.006 0.000 0.204 45 Q C 2.388 178.500 176.000 0.187 0.000 0.984 45 Q CA 2.306 58.159 55.803 0.083 0.000 0.846 45 Q CB -0.151 28.597 28.738 0.017 0.000 0.902 45 Q HN 0.634 nan 8.270 nan 0.000 0.421 46 S N -0.195 115.660 115.700 0.258 0.000 2.370 46 S HA -0.132 4.334 4.470 -0.006 0.000 0.226 46 S C 1.960 176.803 174.600 0.406 0.000 1.033 46 S CA 1.330 59.739 58.200 0.350 0.000 1.011 46 S CB -0.233 63.262 63.200 0.491 0.000 0.852 46 S HN 0.270 nan 8.310 nan 0.000 0.457 47 V N 1.827 122.026 119.914 0.476 0.000 2.358 47 V HA -0.173 3.944 4.120 -0.006 0.000 0.246 47 V C 2.304 178.646 176.094 0.413 0.000 1.047 47 V CA 1.640 64.231 62.300 0.485 0.000 1.035 47 V CB -0.659 31.538 31.823 0.623 0.000 0.658 47 V HN 0.489 nan 8.190 nan 0.000 0.452 48 E N -0.034 120.385 120.200 0.364 0.000 2.077 48 E HA -0.261 4.086 4.350 -0.006 0.000 0.193 48 E C 2.296 179.017 176.600 0.203 0.000 0.989 48 E CA 1.320 57.882 56.400 0.269 0.000 0.800 48 E CB -0.154 29.684 29.700 0.230 0.000 0.746 48 E HN 0.515 nan 8.360 nan 0.000 0.452 49 K N 0.473 120.997 120.400 0.207 0.000 2.097 49 K HA -0.164 4.153 4.320 -0.006 0.000 0.205 49 K C 2.014 178.712 176.600 0.163 0.000 1.050 49 K CA 0.869 57.252 56.287 0.160 0.000 0.938 49 K CB -0.156 32.438 32.500 0.156 0.000 0.718 49 K HN 0.047 nan 8.250 nan 0.000 0.442 50 F N 1.835 121.845 119.950 0.099 0.000 2.069 50 F HA -0.184 4.340 4.527 -0.005 0.000 0.298 50 F C 1.820 177.638 175.800 0.029 0.000 1.113 50 F CA 1.611 59.647 58.000 0.060 0.000 1.214 50 F CB -0.143 38.891 39.000 0.057 0.000 0.978 50 F HN -0.044 nan 8.300 nan 0.000 0.474 51 I N 0.014 120.690 120.570 0.176 0.000 2.454 51 I HA -0.290 3.876 4.170 -0.006 0.000 0.254 51 I C 2.483 178.565 176.117 -0.058 0.000 1.156 51 I CA 1.438 62.759 61.300 0.034 0.000 1.433 51 I CB -0.556 37.491 38.000 0.078 0.000 1.082 51 I HN 0.373 nan 8.210 nan 0.000 0.432 52 Q N 1.144 120.933 119.800 -0.018 0.000 2.137 52 Q HA -0.139 4.197 4.340 -0.006 0.000 0.198 52 Q C 1.833 177.792 176.000 -0.068 0.000 0.960 52 Q CA 1.158 56.947 55.803 -0.023 0.000 0.847 52 Q CB 0.267 29.018 28.738 0.021 0.000 0.915 52 Q HN 0.439 nan 8.270 nan 0.000 0.448 53 K N -0.021 120.312 120.400 -0.112 0.000 2.361 53 K HA 0.098 4.415 4.320 -0.006 0.000 0.194 53 K C 1.023 177.485 176.600 -0.231 0.000 1.032 53 K CA 0.223 56.434 56.287 -0.126 0.000 1.048 53 K CB 0.563 33.024 32.500 -0.065 0.000 0.842 53 K HN 0.346 nan 8.250 nan 0.000 0.526 54 C N 1.544 120.595 119.300 -0.415 0.000 2.580 54 C HA 0.321 4.777 4.460 -0.006 0.000 0.371 54 C C 0.488 175.344 174.990 -0.223 0.000 1.308 54 C CA -1.485 57.216 59.018 -0.528 0.000 2.428 54 C CB 0.207 27.306 27.740 -1.068 0.000 2.529 54 C HN 0.199 nan 8.230 nan 0.000 0.657 55 K N 2.133 122.474 120.400 -0.098 0.000 2.380 55 K HA 0.146 4.463 4.320 -0.006 0.000 0.267 55 K C -1.535 175.073 176.600 0.013 0.000 0.990 55 K CA -0.630 55.669 56.287 0.020 0.000 0.946 55 K CB 0.247 32.830 32.500 0.138 0.000 0.937 55 K HN 0.471 nan 8.250 nan 0.000 0.491 56 P HA -0.255 nan 4.420 nan 0.000 0.217 56 P C 0.768 178.021 177.300 -0.078 0.000 1.148 56 P CA 1.356 64.428 63.100 -0.047 0.000 0.834 56 P CB 0.106 31.780 31.700 -0.042 0.000 0.783 57 E N -1.546 118.581 120.200 -0.121 0.000 2.482 57 E HA -0.148 4.198 4.350 -0.006 0.000 0.196 57 E C 0.604 176.992 176.600 -0.353 0.000 1.047 57 E CA 0.956 57.205 56.400 -0.253 0.000 0.869 57 E CB -0.686 28.811 29.700 -0.338 0.000 0.836 57 E HN 0.357 nan 8.360 nan 0.000 0.520 58 Y N 0.789 121.053 120.300 -0.061 0.000 2.467 58 Y HA 0.219 4.765 4.550 -0.006 0.000 0.250 58 Y C 1.836 177.731 175.900 -0.010 0.000 1.155 58 Y CA -0.356 57.742 58.100 -0.002 0.000 1.249 58 Y CB 0.608 39.087 38.460 0.032 0.000 1.146 58 Y HN -0.132 nan 8.280 nan 0.000 0.524 59 K N 0.084 120.484 120.400 0.000 0.000 2.002 59 K HA -0.108 4.208 4.320 -0.006 0.000 0.209 59 K C 2.039 178.545 176.600 -0.156 0.000 1.048 59 K CA 1.235 57.474 56.287 -0.079 0.000 0.930 59 K CB -0.927 31.495 32.500 -0.130 0.000 0.714 59 K HN 0.178 nan 8.250 nan 0.000 0.438 60 V N 1.917 121.691 119.914 -0.234 0.000 2.261 60 V HA -0.180 3.937 4.120 -0.006 0.000 0.246 60 V C -0.904 174.866 176.094 -0.541 0.000 1.047 60 V CA 1.864 63.893 62.300 -0.452 0.000 1.015 60 V CB -1.289 30.249 31.823 -0.476 0.000 0.642 60 V HN 0.172 nan 8.190 nan 0.000 0.446 61 P HA -0.166 nan 4.420 nan 0.000 0.216 61 P C 1.696 179.016 177.300 0.034 0.000 1.153 61 P CA 2.005 65.083 63.100 -0.038 0.000 0.858 61 P CB -0.353 31.438 31.700 0.152 0.000 0.789 62 G N -0.195 108.669 108.800 0.108 0.000 2.418 62 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.217 62 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.217 62 G C 1.442 176.349 174.900 0.011 0.000 1.158 62 G CA 0.544 45.728 45.100 0.141 0.000 0.771 62 G HN 0.230 nan 8.290 nan 0.000 0.545 63 L N -0.399 120.750 121.223 -0.122 0.000 2.046 63 L HA 0.029 4.365 4.340 -0.006 0.000 0.208 63 L C 2.499 179.410 176.870 0.068 0.000 1.077 63 L CA 1.289 56.042 54.840 -0.145 0.000 0.747 63 L CB -0.801 41.061 42.059 -0.328 0.000 0.896 63 L HN 0.256 nan 8.230 nan 0.000 0.432 64 Y N -0.840 119.440 120.300 -0.034 0.000 2.274 64 Y HA -0.146 4.403 4.550 -0.002 0.000 0.290 64 Y C 2.698 178.606 175.900 0.013 0.000 1.145 64 Y CA 0.972 59.068 58.100 -0.008 0.000 1.203 64 Y CB -1.262 37.186 38.460 -0.020 0.000 0.984 64 Y HN 0.022 nan 8.280 nan 0.000 0.533 65 V N 0.247 120.256 119.914 0.158 0.000 2.295 65 V HA -0.314 3.803 4.120 -0.006 0.000 0.246 65 V C 2.363 178.503 176.094 0.076 0.000 1.049 65 V CA 1.829 64.188 62.300 0.098 0.000 1.024 65 V CB -0.727 31.132 31.823 0.059 0.000 0.648 65 V HN 0.306 nan 8.190 nan 0.000 0.447 66 I N 0.360 120.937 120.570 0.011 0.000 2.163 66 I HA -0.280 3.886 4.170 -0.006 0.000 0.243 66 I C 2.376 178.532 176.117 0.065 0.000 1.085 66 I CA 2.291 63.469 61.300 -0.203 0.000 1.347 66 I CB -0.542 37.261 38.000 -0.328 0.000 1.044 66 I HN 0.412 nan 8.210 nan 0.000 0.408 67 D N 0.353 120.943 120.400 0.317 0.000 2.104 67 D HA -0.230 4.407 4.640 -0.006 0.000 0.194 67 D C 2.299 178.727 176.300 0.214 0.000 0.994 67 D CA 1.819 56.094 54.000 0.458 0.000 0.830 67 D CB 0.026 41.093 40.800 0.445 0.000 0.959 67 D HN 0.128 nan 8.370 nan 0.000 0.452 68 S N -1.121 114.653 115.700 0.123 0.000 2.368 68 S HA -0.097 4.370 4.470 -0.006 0.000 0.225 68 S C 2.123 176.734 174.600 0.019 0.000 1.030 68 S CA 1.010 59.240 58.200 0.049 0.000 0.999 68 S CB -0.446 62.770 63.200 0.027 0.000 0.844 68 S HN 0.351 nan 8.310 nan 0.000 0.459 69 I N 0.926 121.493 120.570 -0.004 0.000 2.179 69 I HA -0.137 4.029 4.170 -0.006 0.000 0.242 69 I C 2.317 178.382 176.117 -0.087 0.000 1.088 69 I CA 1.079 62.308 61.300 -0.118 0.000 1.357 69 I CB -0.470 37.405 38.000 -0.208 0.000 1.051 69 I HN 0.203 nan 8.210 nan 0.000 0.409 70 V N 0.823 120.741 119.914 0.007 0.000 2.261 70 V HA -0.272 3.845 4.120 -0.006 0.000 0.246 70 V C 2.565 178.678 176.094 0.032 0.000 1.047 70 V CA 1.896 64.220 62.300 0.040 0.000 1.015 70 V CB -0.738 31.060 31.823 -0.042 0.000 0.642 70 V HN 0.357 nan 8.190 nan 0.000 0.446 71 R N -0.320 120.207 120.500 0.044 0.000 2.081 71 R HA -0.212 4.125 4.340 -0.006 0.000 0.235 71 R C 2.411 178.746 176.300 0.059 0.000 1.131 71 R CA 1.687 57.817 56.100 0.050 0.000 0.960 71 R CB -0.360 29.976 30.300 0.060 0.000 0.856 71 R HN 0.448 nan 8.270 nan 0.000 0.436 72 Q N 0.390 120.214 119.800 0.039 0.000 2.119 72 Q HA -0.097 4.240 4.340 -0.006 0.000 0.201 72 Q C 2.047 178.100 176.000 0.089 0.000 0.972 72 Q CA 1.895 57.725 55.803 0.045 0.000 0.847 72 Q CB -0.186 28.555 28.738 0.005 0.000 0.903 72 Q HN 0.175 nan 8.270 nan 0.000 0.433 73 S N -0.530 115.250 115.700 0.133 0.000 2.368 73 S HA -0.115 4.351 4.470 -0.006 0.000 0.224 73 S C 1.872 176.624 174.600 0.254 0.000 1.029 73 S CA 1.111 59.495 58.200 0.306 0.000 0.988 73 S CB -0.125 63.355 63.200 0.467 0.000 0.838 73 S HN 0.475 nan 8.310 nan 0.000 0.462 74 R N -0.704 119.888 120.500 0.153 0.000 2.120 74 R HA -0.092 4.244 4.340 -0.006 0.000 0.234 74 R C 2.381 178.728 176.300 0.078 0.000 1.123 74 R CA 1.704 57.861 56.100 0.095 0.000 0.975 74 R CB -0.492 29.833 30.300 0.040 0.000 0.866 74 R HN 0.628 nan 8.270 nan 0.000 0.446 75 H N 0.210 119.271 119.070 -0.014 0.000 2.372 75 H HA -0.044 4.509 4.556 -0.003 0.000 0.301 75 H C 2.132 177.394 175.328 -0.110 0.000 1.065 75 H CA 1.656 57.674 56.048 -0.049 0.000 1.364 75 H CB 0.245 29.977 29.762 -0.049 0.000 1.406 75 H HN 0.129 nan 8.280 nan 0.000 0.521 76 Q N -1.091 118.614 119.800 -0.158 0.000 2.137 76 Q HA -0.033 4.304 4.340 -0.006 0.000 0.198 76 Q C 0.713 176.343 176.000 -0.617 0.000 0.960 76 Q CA 1.468 56.982 55.803 -0.481 0.000 0.847 76 Q CB 0.169 28.491 28.738 -0.694 0.000 0.915 76 Q HN 0.481 nan 8.270 nan 0.000 0.448 77 F N -0.809 119.126 119.950 -0.025 0.000 2.704 77 F HA 0.431 4.956 4.527 -0.004 0.000 0.304 77 F C 0.628 176.395 175.800 -0.055 0.000 1.094 77 F CA 0.452 58.429 58.000 -0.037 0.000 1.275 77 F CB 1.279 40.264 39.000 -0.025 0.000 1.073 77 F HN 0.098 nan 8.300 nan 0.000 0.586 78 G N 0.863 109.700 108.800 0.062 0.000 2.911 78 G HA2 -0.152 3.805 3.960 -0.006 0.000 0.686 78 G HA3 -0.152 3.805 3.960 -0.006 0.000 0.686 78 G C 0.221 175.139 174.900 0.030 0.000 1.136 78 G CA -0.569 44.543 45.100 0.021 0.000 0.764 78 G HN 0.165 nan 8.290 nan 0.000 0.626 79 Q N 0.519 120.320 119.800 0.002 0.000 2.096 79 Q HA -0.131 4.206 4.340 -0.006 0.000 0.204 79 Q C 2.020 178.001 176.000 -0.031 0.000 0.982 79 Q CA 1.815 57.610 55.803 -0.013 0.000 0.850 79 Q CB 0.111 28.836 28.738 -0.021 0.000 0.901 79 Q HN 0.835 nan 8.270 nan 0.000 0.422 80 E N 0.212 120.395 120.200 -0.029 0.000 2.482 80 E HA -0.057 4.289 4.350 -0.006 0.000 0.196 80 E C 1.434 178.002 176.600 -0.053 0.000 1.047 80 E CA 0.347 56.721 56.400 -0.043 0.000 0.869 80 E CB 0.281 29.959 29.700 -0.036 0.000 0.836 80 E HN 0.181 nan 8.360 nan 0.000 0.520 81 K N 0.785 121.163 120.400 -0.036 0.000 2.348 81 K HA 0.020 4.336 4.320 -0.006 0.000 0.194 81 K C 0.288 176.828 176.600 -0.101 0.000 1.052 81 K CA 0.044 56.295 56.287 -0.060 0.000 1.004 81 K CB -0.052 32.444 32.500 -0.006 0.000 0.873 81 K HN 0.041 nan 8.250 nan 0.000 0.523 82 D N 1.323 121.699 120.400 -0.040 0.000 2.531 82 D HA -0.064 4.573 4.640 -0.006 0.000 0.239 82 D C 1.127 177.322 176.300 -0.174 0.000 1.144 82 D CA 0.118 54.099 54.000 -0.032 0.000 0.869 82 D CB 0.988 41.805 40.800 0.028 0.000 1.160 82 D HN -0.060 nan 8.370 nan 0.000 0.484 83 V N 1.468 121.176 119.914 -0.343 0.000 3.644 83 V HA 0.153 4.269 4.120 -0.006 0.000 0.267 83 V C 1.609 177.416 176.094 -0.478 0.000 1.277 83 V CA 0.253 62.191 62.300 -0.603 0.000 1.096 83 V CB -0.871 30.205 31.823 -1.245 0.000 0.828 83 V HN 0.441 nan 8.190 nan 0.000 0.446 84 F N 2.069 121.926 119.950 -0.155 0.000 2.149 84 F HA 0.297 4.822 4.527 -0.004 0.000 0.294 84 F C 2.766 178.657 175.800 0.151 0.000 1.095 84 F CA 1.726 59.735 58.000 0.015 0.000 1.276 84 F CB -0.869 38.230 39.000 0.166 0.000 1.023 84 F HN 0.207 nan 8.300 nan 0.000 0.480 85 A N 0.624 123.564 122.820 0.200 0.000 1.865 85 A HA -0.155 4.162 4.320 -0.006 0.000 0.217 85 A C -0.129 177.495 177.584 0.067 0.000 1.191 85 A CA 1.868 53.876 52.037 -0.049 0.000 0.623 85 A CB -2.074 16.581 19.000 -0.575 0.000 0.826 85 A HN 0.220 nan 8.150 nan 0.000 0.444 86 P HA -0.170 nan 4.420 nan 0.000 0.215 86 P C 1.682 179.050 177.300 0.112 0.000 1.153 86 P CA 1.658 64.782 63.100 0.041 0.000 0.853 86 P CB -0.047 31.631 31.700 -0.036 0.000 0.788 87 R N -0.924 119.631 120.500 0.091 0.000 2.073 87 R HA -0.027 4.309 4.340 -0.006 0.000 0.229 87 R C 1.965 178.328 176.300 0.105 0.000 1.120 87 R CA 1.411 57.554 56.100 0.072 0.000 0.967 87 R CB -1.574 28.759 30.300 0.055 0.000 0.862 87 R HN 0.036 nan 8.270 nan 0.000 0.436 88 F N 0.800 120.893 119.950 0.239 0.000 2.307 88 F HA -0.183 4.341 4.527 -0.005 0.000 0.301 88 F C 2.444 178.387 175.800 0.239 0.000 1.076 88 F CA 1.643 59.800 58.000 0.262 0.000 1.383 88 F CB -0.509 38.693 39.000 0.337 0.000 1.055 88 F HN 0.206 nan 8.300 nan 0.000 0.526 89 S N -0.662 115.294 115.700 0.426 0.000 2.461 89 S HA -0.122 4.344 4.470 -0.006 0.000 0.228 89 S C 1.857 176.571 174.600 0.189 0.000 1.005 89 S CA 0.810 59.194 58.200 0.308 0.000 0.942 89 S CB -0.515 62.897 63.200 0.352 0.000 0.776 89 S HN 0.271 nan 8.310 nan 0.000 0.514 90 N N 3.361 122.159 118.700 0.163 0.000 2.036 90 N HA -0.052 4.684 4.740 -0.006 0.000 0.195 90 N C 0.813 176.389 175.510 0.111 0.000 1.037 90 N CA 1.618 54.733 53.050 0.109 0.000 0.855 90 N CB -0.528 38.005 38.487 0.076 0.000 1.033 90 N HN 0.480 nan 8.380 nan 0.000 0.423 91 N N 0.275 119.059 118.700 0.140 0.000 2.273 91 N HA 0.146 4.883 4.740 -0.006 0.000 0.231 91 N C 1.030 176.645 175.510 0.175 0.000 1.134 91 N CA -0.103 53.029 53.050 0.137 0.000 0.856 91 N CB 0.496 39.060 38.487 0.130 0.000 1.068 91 N HN 0.285 nan 8.380 nan 0.000 0.510 92 I N 0.552 121.232 120.570 0.184 0.000 2.361 92 I HA -0.209 3.958 4.170 -0.006 0.000 0.251 92 I C 1.569 177.826 176.117 0.234 0.000 1.133 92 I CA 0.832 62.267 61.300 0.226 0.000 1.413 92 I CB 0.250 38.318 38.000 0.114 0.000 1.073 92 I HN 0.009 nan 8.210 nan 0.000 0.424 93 I N 0.692 121.349 120.570 0.144 0.000 2.142 93 I HA -0.272 3.894 4.170 -0.006 0.000 0.240 93 I C 2.885 179.103 176.117 0.170 0.000 1.078 93 I CA 1.961 63.342 61.300 0.135 0.000 1.343 93 I CB -1.550 36.503 38.000 0.088 0.000 1.046 93 I HN 0.365 nan 8.210 nan 0.000 0.405 94 S N 0.051 115.834 115.700 0.139 0.000 2.382 94 S HA -0.184 4.282 4.470 -0.006 0.000 0.228 94 S C 2.029 176.701 174.600 0.120 0.000 1.027 94 S CA 1.911 60.182 58.200 0.118 0.000 0.991 94 S CB -1.069 62.187 63.200 0.094 0.000 0.823 94 S HN 0.423 nan 8.310 nan 0.000 0.469 95 T N 1.539 116.184 114.554 0.152 0.000 2.665 95 T HA -0.028 4.318 4.350 -0.006 0.000 0.268 95 T C 1.272 175.948 174.700 -0.040 0.000 1.035 95 T CA 1.752 63.908 62.100 0.094 0.000 1.151 95 T CB -0.594 68.376 68.868 0.169 0.000 0.862 95 T HN 0.460 nan 8.240 nan 0.000 0.438 96 F N 1.269 121.180 119.950 -0.064 0.000 2.367 96 F HA 0.064 4.587 4.527 -0.006 0.000 0.298 96 F C 2.647 178.356 175.800 -0.153 0.000 1.094 96 F CA 0.509 58.373 58.000 -0.228 0.000 1.409 96 F CB -0.442 38.422 39.000 -0.227 0.000 1.064 96 F HN 0.147 nan 8.300 nan 0.000 0.528 97 Q N 0.027 119.932 119.800 0.175 0.000 2.084 97 Q HA -0.203 4.134 4.340 -0.006 0.000 0.202 97 Q C 1.909 177.962 176.000 0.090 0.000 0.978 97 Q CA 1.513 57.423 55.803 0.178 0.000 0.844 97 Q CB -0.153 28.667 28.738 0.137 0.000 0.898 97 Q HN 0.338 nan 8.270 nan 0.000 0.426 98 N N 0.238 118.947 118.700 0.015 0.000 2.171 98 N HA -0.093 4.644 4.740 -0.006 0.000 0.184 98 N C 1.782 177.233 175.510 -0.097 0.000 1.021 98 N CA 0.878 53.911 53.050 -0.029 0.000 0.854 98 N CB -0.229 38.239 38.487 -0.032 0.000 0.994 98 N HN 0.204 nan 8.380 nan 0.000 0.426 99 L N -0.173 120.909 121.223 -0.235 0.000 2.079 99 L HA -0.164 4.172 4.340 -0.006 0.000 0.210 99 L C 1.433 178.158 176.870 -0.241 0.000 1.081 99 L CA 1.073 55.693 54.840 -0.366 0.000 0.752 99 L CB -0.494 41.112 42.059 -0.755 0.000 0.896 99 L HN 0.159 nan 8.230 nan 0.000 0.433 100 Y N -0.142 120.129 120.300 -0.048 0.000 2.619 100 Y HA -0.048 4.498 4.550 -0.006 0.000 0.308 100 Y C 1.857 177.743 175.900 -0.024 0.000 1.192 100 Y CA 0.288 58.378 58.100 -0.016 0.000 1.319 100 Y CB -0.680 37.798 38.460 0.029 0.000 1.030 100 Y HN 0.073 nan 8.280 nan 0.000 0.517 101 R N -0.286 120.260 120.500 0.076 0.000 2.391 101 R HA 0.123 4.460 4.340 -0.006 0.000 0.249 101 R C 0.628 176.931 176.300 0.004 0.000 0.957 101 R CA -0.049 56.072 56.100 0.035 0.000 1.093 101 R CB -0.509 29.797 30.300 0.011 0.000 1.156 101 R HN 0.319 nan 8.270 nan 0.000 0.526 102 C N -0.484 118.818 119.300 0.004 0.000 2.553 102 C HA 0.465 4.922 4.460 -0.006 0.000 0.345 102 C C -2.038 172.943 174.990 -0.015 0.000 1.369 102 C CA -2.191 56.811 59.018 -0.027 0.000 2.447 102 C CB 0.370 28.081 27.740 -0.048 0.000 2.358 102 C HN 0.108 nan 8.230 nan 0.000 0.676 103 P HA 0.232 nan 4.420 nan 0.000 0.268 103 P C 1.053 178.344 177.300 -0.015 0.000 1.205 103 P CA 0.747 63.831 63.100 -0.027 0.000 0.771 103 P CB 0.267 31.941 31.700 -0.042 0.000 0.858 104 G N 2.431 111.225 108.800 -0.010 0.000 2.550 104 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.222 104 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.222 104 G C 0.636 175.531 174.900 -0.007 0.000 1.113 104 G CA 1.072 46.168 45.100 -0.006 0.000 0.748 104 G HN 0.523 nan 8.290 nan 0.000 0.585 105 D N 0.223 120.614 120.400 -0.014 0.000 2.317 105 D HA 0.055 4.692 4.640 -0.006 0.000 0.211 105 D C 1.336 177.625 176.300 -0.018 0.000 0.966 105 D CA 0.700 54.691 54.000 -0.016 0.000 0.876 105 D CB 0.059 40.846 40.800 -0.021 0.000 0.927 105 D HN 0.161 nan 8.370 nan 0.000 0.519 106 D N -0.078 120.307 120.400 -0.024 0.000 2.350 106 D HA -0.011 4.626 4.640 -0.006 0.000 0.213 106 D C 1.606 177.899 176.300 -0.012 0.000 1.031 106 D CA 0.257 54.234 54.000 -0.038 0.000 0.861 106 D CB 0.108 40.865 40.800 -0.072 0.000 0.926 106 D HN 0.098 nan 8.370 nan 0.000 0.520 107 K N 0.689 121.103 120.400 0.024 0.000 2.097 107 K HA -0.121 4.196 4.320 -0.006 0.000 0.206 107 K C 1.904 178.550 176.600 0.075 0.000 1.049 107 K CA 1.275 57.612 56.287 0.085 0.000 0.933 107 K CB 0.136 32.675 32.500 0.066 0.000 0.717 107 K HN 0.122 nan 8.250 nan 0.000 0.442 108 S N 0.427 116.147 115.700 0.032 0.000 2.423 108 S HA -0.094 4.372 4.470 -0.006 0.000 0.231 108 S C 1.580 176.194 174.600 0.022 0.000 1.014 108 S CA 0.824 59.039 58.200 0.026 0.000 0.965 108 S CB -0.073 63.134 63.200 0.012 0.000 0.785 108 S HN 0.284 nan 8.310 nan 0.000 0.495 109 K N 0.976 121.381 120.400 0.007 0.000 2.103 109 K HA 0.162 4.479 4.320 -0.006 0.000 0.204 109 K C 1.976 178.562 176.600 -0.025 0.000 1.052 109 K CA 1.344 57.631 56.287 -0.000 0.000 0.945 109 K CB -0.406 32.074 32.500 -0.033 0.000 0.722 109 K HN 0.409 nan 8.250 nan 0.000 0.443 110 I N 0.724 121.274 120.570 -0.033 0.000 2.179 110 I HA -0.281 3.886 4.170 -0.006 0.000 0.242 110 I C 2.221 178.351 176.117 0.021 0.000 1.088 110 I CA 1.112 62.391 61.300 -0.036 0.000 1.357 110 I CB -0.368 37.635 38.000 0.004 0.000 1.051 110 I HN -0.085 nan 8.210 nan 0.000 0.409 111 V N 0.784 120.748 119.914 0.082 0.000 2.343 111 V HA -0.293 3.823 4.120 -0.006 0.000 0.247 111 V C 2.649 178.742 176.094 -0.001 0.000 1.051 111 V CA 1.860 64.197 62.300 0.062 0.000 1.036 111 V CB -0.812 31.051 31.823 0.067 0.000 0.654 111 V HN 0.404 nan 8.190 nan 0.000 0.451 112 R N -0.202 120.294 120.500 -0.007 0.000 2.103 112 R HA -0.167 4.170 4.340 -0.006 0.000 0.242 112 R C 2.224 178.480 176.300 -0.074 0.000 1.142 112 R CA 1.905 57.994 56.100 -0.020 0.000 0.960 112 R CB -0.344 29.957 30.300 0.002 0.000 0.858 112 R HN 0.422 nan 8.270 nan 0.000 0.439 113 V N 1.329 121.154 119.914 -0.147 0.000 2.343 113 V HA -0.247 3.870 4.120 -0.006 0.000 0.247 113 V C 2.380 178.142 176.094 -0.553 0.000 1.051 113 V CA 1.633 63.706 62.300 -0.379 0.000 1.036 113 V CB -0.366 31.162 31.823 -0.492 0.000 0.654 113 V HN 0.331 nan 8.190 nan 0.000 0.451 114 L N 0.139 121.151 121.223 -0.351 0.000 2.042 114 L HA -0.190 4.147 4.340 -0.006 0.000 0.210 114 L C 2.439 179.327 176.870 0.029 0.000 1.076 114 L CA 1.536 56.289 54.840 -0.145 0.000 0.749 114 L CB -0.725 41.288 42.059 -0.076 0.000 0.893 114 L HN 0.366 nan 8.230 nan 0.000 0.432 115 N N -0.060 118.642 118.700 0.003 0.000 2.188 115 N HA -0.106 4.630 4.740 -0.006 0.000 0.184 115 N C 1.928 177.486 175.510 0.081 0.000 1.018 115 N CA 1.121 54.199 53.050 0.046 0.000 0.858 115 N CB -0.207 38.295 38.487 0.025 0.000 0.989 115 N HN 0.273 nan 8.380 nan 0.000 0.426 116 L N -0.948 120.309 121.223 0.057 0.000 2.093 116 L HA -0.103 4.233 4.340 -0.006 0.000 0.208 116 L C 2.097 179.127 176.870 0.268 0.000 1.085 116 L CA 0.694 55.600 54.840 0.110 0.000 0.755 116 L CB -0.295 41.800 42.059 0.059 0.000 0.904 116 L HN 0.210 nan 8.230 nan 0.000 0.435 117 W N 0.342 121.709 121.300 0.113 0.000 2.363 117 W HA -0.194 4.462 4.660 -0.007 0.000 0.296 117 W C 2.680 179.284 176.519 0.141 0.000 1.212 117 W CA 1.048 58.492 57.345 0.165 0.000 1.260 117 W CB -0.760 28.854 29.460 0.256 0.000 1.131 117 W HN 0.293 nan 8.180 nan 0.000 0.530 118 Q N 0.334 120.338 119.800 0.341 0.000 2.123 118 Q HA -0.168 4.168 4.340 -0.006 0.000 0.199 118 Q C 2.307 178.396 176.000 0.149 0.000 0.966 118 Q CA 1.468 57.397 55.803 0.211 0.000 0.845 118 Q CB -0.167 28.663 28.738 0.153 0.000 0.907 118 Q HN 0.164 nan 8.270 nan 0.000 0.439 119 K N 0.345 120.828 120.400 0.138 0.000 2.032 119 K HA -0.153 4.164 4.320 -0.006 0.000 0.209 119 K C 0.864 177.522 176.600 0.096 0.000 1.048 119 K CA 1.884 58.230 56.287 0.099 0.000 0.927 119 K CB 0.019 32.571 32.500 0.087 0.000 0.712 119 K HN 0.251 nan 8.250 nan 0.000 0.441 120 N N 0.720 119.495 118.700 0.124 0.000 2.322 120 N HA 0.043 4.779 4.740 -0.006 0.000 0.194 120 N C -0.843 174.713 175.510 0.077 0.000 1.126 120 N CA -0.024 53.086 53.050 0.099 0.000 0.845 120 N CB 0.433 38.989 38.487 0.115 0.000 0.976 120 N HN 0.184 nan 8.380 nan 0.000 0.475 121 N N -0.237 118.515 118.700 0.086 0.000 2.735 121 N HA -0.140 4.597 4.740 -0.006 0.000 0.248 121 N C 0.444 175.948 175.510 -0.010 0.000 1.083 121 N CA 0.299 53.379 53.050 0.050 0.000 0.703 121 N CB -1.430 37.073 38.487 0.026 0.000 1.005 121 N HN 0.126 nan 8.380 nan 0.000 0.550 122 V N -1.967 117.942 119.914 -0.007 0.000 2.719 122 V HA 0.069 4.186 4.120 -0.006 0.000 0.252 122 V C 0.746 176.527 176.094 -0.520 0.000 1.065 122 V CA 1.556 63.711 62.300 -0.243 0.000 1.086 122 V CB -0.272 31.385 31.823 -0.276 0.000 0.700 122 V HN 0.281 nan 8.190 nan 0.000 0.467 123 F N -1.261 118.631 119.950 -0.097 0.000 2.613 123 F HA 0.503 5.026 4.527 -0.007 0.000 0.310 123 F C 0.220 176.021 175.800 0.002 0.000 1.085 123 F CA -1.201 56.759 58.000 -0.067 0.000 0.945 123 F CB 1.623 40.576 39.000 -0.077 0.000 1.298 123 F HN -0.303 nan 8.300 nan 0.000 0.455 124 K N 0.150 120.664 120.400 0.191 0.000 2.120 124 K HA 0.263 4.580 4.320 -0.006 0.000 0.245 124 K C 0.753 177.425 176.600 0.120 0.000 1.024 124 K CA -0.259 56.100 56.287 0.120 0.000 0.906 124 K CB 0.815 33.363 32.500 0.079 0.000 1.051 124 K HN 0.590 nan 8.250 nan 0.000 0.491 125 S N 1.367 117.118 115.700 0.084 0.000 2.442 125 S HA -0.113 4.353 4.470 -0.006 0.000 0.236 125 S C 1.375 176.004 174.600 0.048 0.000 1.007 125 S CA 1.200 59.440 58.200 0.065 0.000 0.965 125 S CB -0.145 63.085 63.200 0.051 0.000 0.773 125 S HN 0.479 nan 8.310 nan 0.000 0.504 126 E N 1.231 121.460 120.200 0.050 0.000 2.110 126 E HA -0.012 4.334 4.350 -0.006 0.000 0.193 126 E C 1.764 178.384 176.600 0.033 0.000 0.988 126 E CA 0.827 57.250 56.400 0.038 0.000 0.804 126 E CB -0.177 29.548 29.700 0.041 0.000 0.745 126 E HN 0.515 nan 8.360 nan 0.000 0.458 127 I N -0.070 120.529 120.570 0.048 0.000 2.339 127 I HA -0.141 4.026 4.170 -0.006 0.000 0.245 127 I C 1.710 177.797 176.117 -0.049 0.000 1.096 127 I CA 0.436 61.745 61.300 0.014 0.000 1.408 127 I CB -0.016 38.026 38.000 0.070 0.000 1.092 127 I HN 0.100 nan 8.210 nan 0.000 0.423 128 I N 0.415 120.982 120.570 -0.004 0.000 2.353 128 I HA -0.216 3.951 4.170 -0.006 0.000 0.248 128 I C 2.523 178.617 176.117 -0.039 0.000 1.119 128 I CA 1.338 62.621 61.300 -0.029 0.000 1.417 128 I CB -1.102 36.943 38.000 0.075 0.000 1.078 128 I HN 0.276 nan 8.210 nan 0.000 0.421 129 Q N 1.440 121.236 119.800 -0.006 0.000 2.061 129 Q HA -0.138 4.199 4.340 -0.006 0.000 0.204 129 Q C -0.695 175.297 176.000 -0.013 0.000 0.984 129 Q CA 2.154 57.955 55.803 -0.002 0.000 0.846 129 Q CB -1.324 27.420 28.738 0.010 0.000 0.902 129 Q HN 0.250 nan 8.270 nan 0.000 0.421 130 P HA -0.127 nan 4.420 nan 0.000 0.218 130 P C 0.823 178.115 177.300 -0.014 0.000 1.148 130 P CA 1.134 64.227 63.100 -0.012 0.000 0.822 130 P CB -0.076 31.619 31.700 -0.008 0.000 0.784 131 L N -1.730 119.452 121.223 -0.069 0.000 2.072 131 L HA -0.116 4.221 4.340 -0.006 0.000 0.205 131 L C 2.466 179.365 176.870 0.048 0.000 1.079 131 L CA 1.156 55.940 54.840 -0.093 0.000 0.752 131 L CB -0.987 40.786 42.059 -0.475 0.000 0.906 131 L HN -0.053 nan 8.230 nan 0.000 0.436 132 L N -0.371 120.853 121.223 0.001 0.000 2.046 132 L HA -0.220 4.117 4.340 -0.006 0.000 0.208 132 L C 2.267 179.131 176.870 -0.010 0.000 1.077 132 L CA 1.104 55.956 54.840 0.020 0.000 0.747 132 L CB -0.633 41.430 42.059 0.006 0.000 0.896 132 L HN 0.274 nan 8.230 nan 0.000 0.432 133 D N -0.224 120.168 120.400 -0.013 0.000 2.144 133 D HA -0.191 4.446 4.640 -0.006 0.000 0.199 133 D C 2.297 178.567 176.300 -0.049 0.000 0.984 133 D CA 1.310 55.294 54.000 -0.025 0.000 0.834 133 D CB -0.092 40.701 40.800 -0.012 0.000 0.955 133 D HN 0.305 nan 8.370 nan 0.000 0.465 134 M N 0.485 120.065 119.600 -0.033 0.000 2.117 134 M HA -0.152 4.324 4.480 -0.006 0.000 0.262 134 M C 2.260 178.375 176.300 -0.308 0.000 1.065 134 M CA 1.409 56.664 55.300 -0.074 0.000 1.114 134 M CB -0.083 32.572 32.600 0.091 0.000 1.361 134 M HN -0.013 nan 8.290 nan 0.000 0.408 135 A N 0.261 122.815 122.820 -0.444 0.000 1.858 135 A HA -0.098 4.218 4.320 -0.006 0.000 0.216 135 A C 2.342 179.741 177.584 -0.308 0.000 1.190 135 A CA 2.014 53.669 52.037 -0.638 0.000 0.617 135 A CB -1.092 17.698 19.000 -0.349 0.000 0.827 135 A HN 0.500 nan 8.150 nan 0.000 0.443 136 A N -0.259 122.458 122.820 -0.171 0.000 1.902 136 A HA 0.164 4.481 4.320 -0.006 0.000 0.217 136 A C 2.441 179.966 177.584 -0.098 0.000 1.181 136 A CA 2.081 54.055 52.037 -0.105 0.000 0.623 136 A CB -0.967 17.994 19.000 -0.065 0.000 0.818 136 A HN 1.139 nan 8.150 nan 0.000 0.443 137 A N -0.668 122.092 122.820 -0.101 0.000 2.121 137 A HA 0.128 4.444 4.320 -0.006 0.000 0.218 137 A C 2.016 179.551 177.584 -0.082 0.000 1.154 137 A CA 1.065 53.058 52.037 -0.074 0.000 0.679 137 A CB -0.502 18.465 19.000 -0.056 0.000 0.795 137 A HN 0.476 nan 8.150 nan 0.000 0.458 138 L N -0.307 120.840 121.223 -0.127 0.000 2.141 138 L HA -0.073 4.263 4.340 -0.006 0.000 0.209 138 L C 1.107 177.929 176.870 -0.080 0.000 1.094 138 L CA 0.283 55.056 54.840 -0.113 0.000 0.763 138 L CB -0.397 41.557 42.059 -0.174 0.000 0.908 138 L HN 0.337 nan 8.230 nan 0.000 0.437 139 E N 0.000 120.151 120.200 -0.081 0.000 2.725 139 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 139 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 139 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440