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 1qgh_1_F DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.117 176.094 0.039 0.000 1.182 7 V CA 0.000 62.325 62.300 0.042 0.000 1.235 7 V CB 0.000 31.863 31.823 0.067 0.000 1.184 8 D N -1.578 118.857 120.400 0.058 0.000 2.559 8 D HA 0.422 5.061 4.640 -0.001 0.000 0.250 8 D C 0.403 176.749 176.300 0.076 0.000 1.135 8 D CA 0.366 54.392 54.000 0.043 0.000 0.955 8 D CB 1.416 42.232 40.800 0.026 0.000 1.442 8 D HN 0.379 nan 8.370 nan 0.000 0.471 9 T N 0.164 114.746 114.554 0.046 0.000 2.708 9 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 9 T C 1.533 176.300 174.700 0.111 0.000 1.037 9 T CA 1.522 63.664 62.100 0.069 0.000 1.146 9 T CB -0.178 68.697 68.868 0.011 0.000 0.865 9 T HN 0.411 nan 8.240 nan 0.000 0.435 10 K N 0.754 121.187 120.400 0.056 0.000 2.063 10 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 10 K C 2.409 179.026 176.600 0.029 0.000 1.048 10 K CA 1.440 57.744 56.287 0.028 0.000 0.928 10 K CB -0.160 32.338 32.500 -0.003 0.000 0.713 10 K HN 0.237 nan 8.250 nan 0.000 0.442 11 E N 0.232 120.467 120.200 0.059 0.000 2.106 11 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 11 E C 1.576 178.246 176.600 0.116 0.000 0.984 11 E CA 0.780 57.220 56.400 0.067 0.000 0.806 11 E CB -0.220 29.526 29.700 0.077 0.000 0.750 11 E HN 0.261 nan 8.360 nan 0.000 0.458 12 F N 0.377 120.350 119.950 0.038 0.000 2.084 12 F HA -0.183 4.343 4.527 -0.001 0.000 0.296 12 F C 1.664 177.515 175.800 0.086 0.000 1.111 12 F CA 0.907 58.950 58.000 0.071 0.000 1.224 12 F CB -0.212 38.804 39.000 0.026 0.000 0.991 12 F HN 0.000 nan 8.300 nan 0.000 0.471 13 L N 1.134 122.445 121.223 0.146 0.000 1.990 13 L HA -0.292 4.047 4.340 -0.001 0.000 0.213 13 L C 2.297 179.118 176.870 -0.081 0.000 1.072 13 L CA 1.782 56.634 54.840 0.020 0.000 0.755 13 L CB -1.835 40.268 42.059 0.075 0.000 0.889 13 L HN 0.233 nan 8.230 nan 0.000 0.432 14 N N -1.387 117.262 118.700 -0.084 0.000 2.149 14 N HA -0.232 4.508 4.740 -0.001 0.000 0.188 14 N C 2.005 177.558 175.510 0.073 0.000 1.019 14 N CA 1.080 54.034 53.050 -0.160 0.000 0.857 14 N CB -0.236 37.953 38.487 -0.498 0.000 0.997 14 N HN 0.509 nan 8.380 nan 0.000 0.426 15 H N 0.098 119.162 119.070 -0.010 0.000 2.387 15 H HA -0.062 4.494 4.556 -0.001 0.000 0.299 15 H C 1.092 176.384 175.328 -0.060 0.000 1.090 15 H CA 1.237 57.307 56.048 0.036 0.000 1.332 15 H CB 0.486 30.202 29.762 -0.078 0.000 1.386 15 H HN 0.252 nan 8.280 nan 0.000 0.516 16 Q N 0.345 119.981 119.800 -0.273 0.000 2.172 16 Q HA -0.057 4.282 4.340 -0.001 0.000 0.200 16 Q C 2.725 178.648 176.000 -0.130 0.000 0.964 16 Q CA 0.623 56.288 55.803 -0.230 0.000 0.855 16 Q CB -0.412 28.211 28.738 -0.192 0.000 0.918 16 Q HN 0.352 nan 8.270 nan 0.000 0.444 17 V N 1.593 121.465 119.914 -0.071 0.000 2.332 17 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 17 V C 2.401 178.378 176.094 -0.194 0.000 1.055 17 V CA 1.923 64.177 62.300 -0.077 0.000 1.038 17 V CB -1.105 30.741 31.823 0.038 0.000 0.651 17 V HN 0.343 nan 8.190 nan 0.000 0.450 18 A N 0.275 123.084 122.820 -0.017 0.000 1.858 18 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 18 A C 2.091 179.538 177.584 -0.227 0.000 1.190 18 A CA 2.135 54.127 52.037 -0.076 0.000 0.617 18 A CB -0.738 18.302 19.000 0.067 0.000 0.827 18 A HN 0.580 nan 8.150 nan 0.000 0.443 19 N N -0.074 118.468 118.700 -0.264 0.000 2.069 19 N HA -0.121 4.618 4.740 -0.001 0.000 0.191 19 N C 1.507 176.923 175.510 -0.157 0.000 1.031 19 N CA 1.204 54.115 53.050 -0.231 0.000 0.852 19 N CB -0.523 37.806 38.487 -0.262 0.000 1.018 19 N HN 0.271 nan 8.380 nan 0.000 0.423 20 L N 1.981 123.118 121.223 -0.142 0.000 2.042 20 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 20 L C 1.854 178.617 176.870 -0.178 0.000 1.076 20 L CA 1.382 56.174 54.840 -0.080 0.000 0.749 20 L CB -1.304 40.721 42.059 -0.058 0.000 0.893 20 L HN 0.255 nan 8.230 nan 0.000 0.432 21 N N -0.622 117.868 118.700 -0.350 0.000 2.223 21 N HA -0.130 4.609 4.740 -0.001 0.000 0.185 21 N C 1.816 177.212 175.510 -0.190 0.000 1.016 21 N CA 1.326 54.135 53.050 -0.401 0.000 0.863 21 N CB 0.153 38.080 38.487 -0.934 0.000 0.983 21 N HN 0.211 nan 8.380 nan 0.000 0.429 22 V N 0.884 120.723 119.914 -0.124 0.000 2.488 22 V HA -0.143 3.976 4.120 -0.001 0.000 0.246 22 V C 2.003 178.102 176.094 0.009 0.000 1.046 22 V CA 0.903 63.186 62.300 -0.028 0.000 1.053 22 V CB -0.624 31.189 31.823 -0.017 0.000 0.679 22 V HN 0.142 nan 8.190 nan 0.000 0.458 23 F N 1.420 121.236 119.950 -0.222 0.000 2.134 23 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 23 F C 2.528 178.153 175.800 -0.292 0.000 1.097 23 F CA 2.159 59.993 58.000 -0.277 0.000 1.264 23 F CB -0.902 37.877 39.000 -0.368 0.000 1.001 23 F HN 0.110 nan 8.300 nan 0.000 0.479 24 T N -0.361 113.992 114.554 -0.336 0.000 2.788 24 T HA -0.116 4.234 4.350 -0.001 0.000 0.268 24 T C 2.185 176.689 174.700 -0.328 0.000 1.044 24 T CA 1.563 63.340 62.100 -0.539 0.000 1.139 24 T CB -0.433 68.097 68.868 -0.563 0.000 0.867 24 T HN 0.087 nan 8.240 nan 0.000 0.454 25 V N 1.234 121.063 119.914 -0.143 0.000 2.453 25 V HA -0.062 4.058 4.120 -0.001 0.000 0.247 25 V C 2.458 178.512 176.094 -0.065 0.000 1.048 25 V CA 1.640 63.929 62.300 -0.018 0.000 1.049 25 V CB -0.485 31.378 31.823 0.067 0.000 0.672 25 V HN 0.460 nan 8.190 nan 0.000 0.457 26 K N 0.280 120.628 120.400 -0.087 0.000 2.057 26 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 26 K C 2.103 178.603 176.600 -0.166 0.000 1.049 26 K CA 1.649 57.899 56.287 -0.062 0.000 0.931 26 K CB -0.236 32.277 32.500 0.021 0.000 0.714 26 K HN 0.412 nan 8.250 nan 0.000 0.440 27 I N 0.643 121.001 120.570 -0.353 0.000 2.208 27 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 27 I C 2.333 178.262 176.117 -0.313 0.000 1.097 27 I CA 1.134 62.183 61.300 -0.418 0.000 1.363 27 I CB -0.382 37.243 38.000 -0.626 0.000 1.051 27 I HN 0.300 nan 8.210 nan 0.000 0.413 28 H N 0.388 119.200 119.070 -0.430 0.000 2.353 28 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 28 H C 2.135 176.941 175.328 -0.871 0.000 1.090 28 H CA 1.643 57.157 56.048 -0.891 0.000 1.327 28 H CB -0.329 28.726 29.762 -1.178 0.000 1.383 28 H HN 0.421 nan 8.280 nan 0.000 0.508 29 Q N 0.360 120.005 119.800 -0.257 0.000 2.045 29 Q HA -0.142 4.198 4.340 -0.001 0.000 0.206 29 Q C 2.323 178.396 176.000 0.122 0.000 0.991 29 Q CA 2.003 57.863 55.803 0.094 0.000 0.851 29 Q CB -0.207 28.623 28.738 0.153 0.000 0.911 29 Q HN 0.433 nan 8.270 nan 0.000 0.418 30 I N 0.001 120.579 120.570 0.014 0.000 2.226 30 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 30 I C 2.460 178.601 176.117 0.040 0.000 1.100 30 I CA 1.516 62.832 61.300 0.027 0.000 1.374 30 I CB -0.397 37.581 38.000 -0.038 0.000 1.057 30 I HN 0.419 nan 8.210 nan 0.000 0.413 31 H N 0.031 119.012 119.070 -0.149 0.000 2.353 31 H HA -0.223 4.333 4.556 -0.000 0.000 0.300 31 H C 1.838 177.221 175.328 0.091 0.000 1.090 31 H CA 1.951 57.911 56.048 -0.148 0.000 1.327 31 H CB -0.026 29.516 29.762 -0.366 0.000 1.383 31 H HN 0.276 nan 8.280 nan 0.000 0.508 32 W N -0.703 120.544 121.300 -0.089 0.000 2.494 32 W HA 0.025 4.685 4.660 0.000 0.000 0.286 32 W C 1.289 177.571 176.519 -0.396 0.000 1.218 32 W CA 0.507 57.670 57.345 -0.303 0.000 1.313 32 W CB -0.858 28.339 29.460 -0.439 0.000 1.105 32 W HN 0.284 nan 8.180 nan 0.000 0.561 33 Y N 0.163 120.475 120.300 0.020 0.000 2.478 33 Y HA 0.115 4.665 4.550 -0.001 0.000 0.261 33 Y C 1.609 177.450 175.900 -0.099 0.000 1.127 33 Y CA -0.093 57.878 58.100 -0.216 0.000 1.288 33 Y CB -0.590 37.381 38.460 -0.814 0.000 1.084 33 Y HN -0.246 nan 8.280 nan 0.000 0.530 34 M N 0.630 120.320 119.600 0.151 0.000 2.250 34 M HA 0.318 4.797 4.480 -0.001 0.000 0.325 34 M C -0.499 175.937 176.300 0.228 0.000 1.084 34 M CA 0.821 56.237 55.300 0.194 0.000 1.161 34 M CB 0.749 33.457 32.600 0.181 0.000 1.481 34 M HN 0.006 nan 8.290 nan 0.000 0.449 35 R N 0.800 121.418 120.500 0.197 0.000 2.692 35 R HA 0.802 5.141 4.340 -0.001 0.000 0.269 35 R C -0.905 175.484 176.300 0.150 0.000 1.030 35 R CA -0.358 55.806 56.100 0.107 0.000 0.882 35 R CB 2.372 32.699 30.300 0.044 0.000 1.250 35 R HN 1.189 nan 8.270 nan 0.000 0.465 36 G N -0.026 108.841 108.800 0.112 0.000 2.392 36 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.677 36 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.677 36 G C 0.145 175.172 174.900 0.211 0.000 1.334 36 G CA -0.815 44.401 45.100 0.193 0.000 0.961 36 G HN 0.788 nan 8.290 nan 0.000 0.616 37 H N 0.107 119.254 119.070 0.129 0.000 2.496 37 H HA -0.140 4.416 4.556 -0.001 0.000 0.296 37 H C 2.108 177.563 175.328 0.212 0.000 1.107 37 H CA 1.860 58.003 56.048 0.159 0.000 1.263 37 H CB 0.235 30.073 29.762 0.127 0.000 1.369 37 H HN 0.461 nan 8.280 nan 0.000 0.541 38 N N 0.236 119.130 118.700 0.323 0.000 2.322 38 N HA -0.012 4.728 4.740 -0.001 0.000 0.194 38 N C 1.222 176.848 175.510 0.194 0.000 1.126 38 N CA -0.208 53.013 53.050 0.284 0.000 0.845 38 N CB -0.096 38.606 38.487 0.359 0.000 0.976 38 N HN 0.166 nan 8.380 nan 0.000 0.475 39 F N 1.202 121.162 119.950 0.018 0.000 2.045 39 F HA -0.320 4.207 4.527 0.000 0.000 0.297 39 F C 1.430 177.153 175.800 -0.128 0.000 1.114 39 F CA 1.763 59.672 58.000 -0.152 0.000 1.207 39 F CB -0.316 38.425 39.000 -0.432 0.000 0.964 39 F HN -0.039 nan 8.300 nan 0.000 0.486 40 F N 0.038 120.027 119.950 0.064 0.000 2.095 40 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 40 F C 2.944 178.690 175.800 -0.089 0.000 1.104 40 F CA 1.969 59.942 58.000 -0.046 0.000 1.232 40 F CB -1.590 37.476 39.000 0.110 0.000 0.987 40 F HN 0.106 nan 8.300 nan 0.000 0.475 41 T N -0.271 114.382 114.554 0.165 0.000 2.674 41 T HA -0.146 4.204 4.350 -0.001 0.000 0.265 41 T C 2.014 176.700 174.700 -0.024 0.000 1.039 41 T CA 1.290 63.432 62.100 0.070 0.000 1.150 41 T CB -0.375 68.544 68.868 0.086 0.000 0.864 41 T HN -0.003 nan 8.240 nan 0.000 0.427 42 L N 0.778 121.961 121.223 -0.067 0.000 2.141 42 L HA 0.097 4.437 4.340 -0.001 0.000 0.209 42 L C 2.311 179.111 176.870 -0.115 0.000 1.094 42 L CA 1.722 56.500 54.840 -0.104 0.000 0.763 42 L CB -1.487 40.500 42.059 -0.120 0.000 0.908 42 L HN 0.531 nan 8.230 nan 0.000 0.437 43 H N 0.060 118.909 119.070 -0.368 0.000 2.352 43 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 43 H C 2.058 177.338 175.328 -0.079 0.000 1.097 43 H CA 2.113 57.919 56.048 -0.404 0.000 1.311 43 H CB 0.285 29.431 29.762 -1.028 0.000 1.377 43 H HN 0.445 nan 8.280 nan 0.000 0.504 44 E N -0.381 119.764 120.200 -0.092 0.000 2.107 44 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 44 E C 2.095 178.646 176.600 -0.082 0.000 0.982 44 E CA 0.791 57.146 56.400 -0.075 0.000 0.809 44 E CB 0.085 29.793 29.700 0.012 0.000 0.756 44 E HN 0.209 nan 8.360 nan 0.000 0.459 45 K N 0.600 120.967 120.400 -0.055 0.000 2.152 45 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 45 K C 1.887 178.460 176.600 -0.045 0.000 1.048 45 K CA 1.160 57.436 56.287 -0.019 0.000 0.933 45 K CB 0.057 32.569 32.500 0.020 0.000 0.721 45 K HN 0.019 nan 8.250 nan 0.000 0.447 46 M N 0.778 120.314 119.600 -0.107 0.000 2.229 46 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 46 M C 1.240 177.361 176.300 -0.299 0.000 1.063 46 M CA 1.445 56.626 55.300 -0.198 0.000 1.114 46 M CB -0.805 31.697 32.600 -0.164 0.000 1.387 46 M HN 0.111 nan 8.290 nan 0.000 0.420 47 D N 0.791 120.987 120.400 -0.341 0.000 2.144 47 D HA -0.132 4.508 4.640 -0.001 0.000 0.200 47 D C 1.519 177.730 176.300 -0.149 0.000 0.978 47 D CA 1.027 54.819 54.000 -0.346 0.000 0.833 47 D CB -0.079 40.544 40.800 -0.295 0.000 0.961 47 D HN 0.302 nan 8.370 nan 0.000 0.470 48 D N -0.087 120.253 120.400 -0.100 0.000 2.117 48 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 48 D C 2.134 178.412 176.300 -0.036 0.000 0.982 48 D CA 0.287 54.262 54.000 -0.041 0.000 0.828 48 D CB -0.173 40.626 40.800 -0.002 0.000 0.967 48 D HN 0.135 nan 8.370 nan 0.000 0.464 49 L N 0.015 121.204 121.223 -0.058 0.000 2.093 49 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 49 L C 2.217 179.034 176.870 -0.088 0.000 1.085 49 L CA 1.176 55.988 54.840 -0.047 0.000 0.755 49 L CB -0.816 41.130 42.059 -0.189 0.000 0.904 49 L HN 0.076 nan 8.230 nan 0.000 0.435 50 Y N -0.471 119.639 120.300 -0.317 0.000 2.145 50 Y HA -0.274 4.275 4.550 -0.001 0.000 0.286 50 Y C 2.650 178.392 175.900 -0.264 0.000 1.145 50 Y CA 1.977 59.834 58.100 -0.404 0.000 1.148 50 Y CB -0.142 37.985 38.460 -0.556 0.000 0.981 50 Y HN 0.135 nan 8.280 nan 0.000 0.507 51 S N -0.164 115.508 115.700 -0.046 0.000 2.383 51 S HA -0.210 4.260 4.470 -0.001 0.000 0.227 51 S C 1.906 176.404 174.600 -0.170 0.000 1.026 51 S CA 1.331 59.486 58.200 -0.076 0.000 0.981 51 S CB -0.362 62.828 63.200 -0.017 0.000 0.818 51 S HN 0.639 nan 8.310 nan 0.000 0.472 52 E N 0.521 120.615 120.200 -0.177 0.000 2.031 52 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 52 E C 1.497 177.817 176.600 -0.466 0.000 0.994 52 E CA 1.149 57.368 56.400 -0.301 0.000 0.800 52 E CB -0.229 29.280 29.700 -0.318 0.000 0.752 52 E HN 0.495 nan 8.360 nan 0.000 0.447 53 F N 0.595 120.367 119.950 -0.297 0.000 2.269 53 F HA 0.022 4.551 4.527 0.002 0.000 0.301 53 F C 2.292 177.879 175.800 -0.354 0.000 1.082 53 F CA 1.135 58.947 58.000 -0.314 0.000 1.360 53 F CB -0.560 38.260 39.000 -0.300 0.000 1.041 53 F HN 0.181 nan 8.300 nan 0.000 0.512 54 G N -0.407 108.207 108.800 -0.310 0.000 2.408 54 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 54 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 54 G C 1.557 176.326 174.900 -0.218 0.000 1.150 54 G CA 0.628 45.529 45.100 -0.332 0.000 0.776 54 G HN 0.347 nan 8.290 nan 0.000 0.542 55 E N 0.015 120.085 120.200 -0.218 0.000 2.107 55 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 55 E C 2.612 179.091 176.600 -0.201 0.000 0.982 55 E CA 0.503 56.804 56.400 -0.165 0.000 0.809 55 E CB -0.100 29.517 29.700 -0.138 0.000 0.756 55 E HN 0.468 nan 8.360 nan 0.000 0.459 56 Q N 0.173 119.755 119.800 -0.364 0.000 2.096 56 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 56 Q C 2.273 178.137 176.000 -0.226 0.000 0.982 56 Q CA 1.166 56.616 55.803 -0.589 0.000 0.850 56 Q CB -0.137 28.116 28.738 -0.808 0.000 0.901 56 Q HN 0.295 nan 8.270 nan 0.000 0.422 57 M N 0.858 120.361 119.600 -0.162 0.000 2.065 57 M HA -0.221 4.258 4.480 -0.001 0.000 0.259 57 M C 1.430 177.700 176.300 -0.050 0.000 1.069 57 M CA 1.911 57.154 55.300 -0.095 0.000 1.110 57 M CB -0.602 31.913 32.600 -0.143 0.000 1.328 57 M HN 0.103 nan 8.290 nan 0.000 0.405 58 D N -0.151 120.217 120.400 -0.054 0.000 2.117 58 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 58 D C 1.789 178.103 176.300 0.024 0.000 0.987 58 D CA 1.532 55.524 54.000 -0.013 0.000 0.829 58 D CB 0.048 40.838 40.800 -0.016 0.000 0.961 58 D HN 0.511 nan 8.370 nan 0.000 0.460 59 E N -0.513 119.715 120.200 0.047 0.000 2.077 59 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 59 E C 2.283 178.969 176.600 0.143 0.000 0.989 59 E CA 0.747 57.219 56.400 0.120 0.000 0.800 59 E CB 0.093 29.938 29.700 0.241 0.000 0.746 59 E HN 0.176 nan 8.360 nan 0.000 0.452 60 V N 1.369 121.383 119.914 0.167 0.000 2.295 60 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 60 V C 2.330 178.463 176.094 0.066 0.000 1.049 60 V CA 1.893 64.280 62.300 0.145 0.000 1.024 60 V CB -0.668 31.241 31.823 0.143 0.000 0.648 60 V HN 0.320 nan 8.190 nan 0.000 0.447 61 A N -0.333 122.514 122.820 0.044 0.000 1.902 61 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 61 A C 2.134 179.733 177.584 0.025 0.000 1.181 61 A CA 1.927 53.981 52.037 0.027 0.000 0.623 61 A CB -0.483 18.537 19.000 0.032 0.000 0.818 61 A HN 0.642 nan 8.150 nan 0.000 0.443 62 E N -1.072 119.148 120.200 0.033 0.000 2.204 62 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 62 E C 2.188 178.800 176.600 0.021 0.000 0.989 62 E CA 0.962 57.378 56.400 0.026 0.000 0.824 62 E CB -0.082 29.634 29.700 0.027 0.000 0.756 62 E HN 0.465 nan 8.360 nan 0.000 0.477 63 R N 1.281 121.798 120.500 0.028 0.000 2.092 63 R HA -0.114 4.226 4.340 -0.001 0.000 0.231 63 R C 2.084 178.388 176.300 0.007 0.000 1.119 63 R CA 0.816 56.925 56.100 0.015 0.000 0.970 63 R CB -0.669 29.640 30.300 0.015 0.000 0.864 63 R HN 0.179 nan 8.270 nan 0.000 0.440 64 L N 0.024 121.252 121.223 0.009 0.000 1.989 64 L HA -0.094 4.246 4.340 -0.001 0.000 0.211 64 L C 1.865 178.730 176.870 -0.010 0.000 1.071 64 L CA 1.701 56.537 54.840 -0.005 0.000 0.749 64 L CB -0.977 41.069 42.059 -0.022 0.000 0.890 64 L HN 0.295 nan 8.230 nan 0.000 0.431 65 L N -0.006 121.214 121.223 -0.005 0.000 2.042 65 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 65 L C 2.594 179.462 176.870 -0.003 0.000 1.076 65 L CA 2.112 56.950 54.840 -0.004 0.000 0.749 65 L CB -1.426 40.635 42.059 0.004 0.000 0.893 65 L HN 0.399 nan 8.230 nan 0.000 0.432 66 A N -0.393 122.427 122.820 -0.001 0.000 2.015 66 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 66 A C 1.940 179.520 177.584 -0.005 0.000 1.163 66 A CA 1.451 53.486 52.037 -0.002 0.000 0.646 66 A CB -0.873 18.126 19.000 -0.001 0.000 0.806 66 A HN 0.588 nan 8.150 nan 0.000 0.448 67 I N -4.327 116.239 120.570 -0.007 0.000 3.749 67 I HA 0.457 4.626 4.170 -0.001 0.000 0.314 67 I C 1.033 177.145 176.117 -0.009 0.000 1.278 67 I CA 0.531 61.826 61.300 -0.009 0.000 1.158 67 I CB -0.528 37.467 38.000 -0.009 0.000 1.018 67 I HN 0.312 nan 8.210 nan 0.000 0.435 68 G N 0.972 109.767 108.800 -0.008 0.000 2.143 68 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.249 68 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.249 68 G C 0.482 175.373 174.900 -0.014 0.000 0.981 68 G CA -0.122 44.973 45.100 -0.009 0.000 0.665 68 G HN 0.844 nan 8.290 nan 0.000 0.528 69 G N -0.884 107.904 108.800 -0.020 0.000 2.543 69 G HA2 0.615 4.574 3.960 -0.001 0.000 0.290 69 G HA3 0.615 4.574 3.960 -0.001 0.000 0.290 69 G C -0.121 174.755 174.900 -0.040 0.000 1.310 69 G CA 0.405 45.483 45.100 -0.035 0.000 1.025 69 G HN 0.949 nan 8.290 nan 0.000 0.502 70 S N 1.819 117.478 115.700 -0.069 0.000 2.746 70 S HA 0.430 4.900 4.470 -0.001 0.000 0.273 70 S C -2.640 171.887 174.600 -0.122 0.000 1.172 70 S CA -0.604 57.558 58.200 -0.063 0.000 1.116 70 S CB 2.131 65.305 63.200 -0.043 0.000 1.057 70 S HN 0.570 nan 8.310 nan 0.000 0.483 71 P HA 0.249 nan 4.420 nan 0.000 0.271 71 P C -0.512 176.782 177.300 -0.010 0.000 1.218 71 P CA -0.405 62.636 63.100 -0.099 0.000 0.780 71 P CB 0.306 32.014 31.700 0.015 0.000 0.901 72 F N 0.807 120.843 119.950 0.144 0.000 2.545 72 F HA 0.147 4.674 4.527 -0.000 0.000 0.348 72 F C 1.607 177.515 175.800 0.181 0.000 1.163 72 F CA 0.765 58.847 58.000 0.138 0.000 1.331 72 F CB -0.171 38.971 39.000 0.237 0.000 1.138 72 F HN 0.376 nan 8.300 nan 0.000 0.602 73 S N -1.103 114.678 115.700 0.135 0.000 2.745 73 S HA 0.351 4.821 4.470 -0.001 0.000 0.232 73 S C -0.600 173.860 174.600 -0.233 0.000 0.804 73 S CA -0.129 58.095 58.200 0.040 0.000 1.071 73 S CB -0.370 62.895 63.200 0.108 0.000 1.480 73 S HN 0.867 nan 8.310 nan 0.000 0.467 74 T N -1.444 112.679 114.554 -0.717 0.000 2.889 74 T HA 0.628 4.977 4.350 -0.001 0.000 0.315 74 T C 0.492 174.617 174.700 -0.958 0.000 1.291 74 T CA -0.869 60.891 62.100 -0.566 0.000 1.028 74 T CB 0.791 69.478 68.868 -0.302 0.000 1.235 74 T HN -0.042 nan 8.240 nan 0.000 0.491 75 L N 1.383 122.340 121.223 -0.443 0.000 2.083 75 L HA 0.117 4.456 4.340 -0.001 0.000 0.209 75 L C 2.757 179.505 176.870 -0.204 0.000 1.083 75 L CA 1.777 56.499 54.840 -0.197 0.000 0.752 75 L CB -0.808 41.256 42.059 0.008 0.000 0.899 75 L HN 0.880 nan 8.230 nan 0.000 0.433 76 K N 0.166 120.443 120.400 -0.206 0.000 2.009 76 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 76 K C 2.006 178.474 176.600 -0.219 0.000 1.049 76 K CA 1.859 58.051 56.287 -0.157 0.000 0.929 76 K CB -0.079 32.346 32.500 -0.124 0.000 0.714 76 K HN 0.366 nan 8.250 nan 0.000 0.440 77 E N -0.412 119.583 120.200 -0.341 0.000 2.085 77 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 77 E C 1.959 178.307 176.600 -0.420 0.000 0.994 77 E CA 1.424 57.558 56.400 -0.444 0.000 0.801 77 E CB -0.181 29.252 29.700 -0.444 0.000 0.743 77 E HN 0.273 nan 8.360 nan 0.000 0.453 78 F N 0.760 120.583 119.950 -0.213 0.000 2.102 78 F HA -0.157 4.370 4.527 0.000 0.000 0.298 78 F C 2.203 177.910 175.800 -0.155 0.000 1.105 78 F CA 0.851 58.753 58.000 -0.163 0.000 1.239 78 F CB -1.002 37.965 39.000 -0.054 0.000 0.991 78 F HN 0.007 nan 8.300 nan 0.000 0.474 79 L N -0.215 121.041 121.223 0.054 0.000 2.083 79 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 79 L C 2.334 179.182 176.870 -0.036 0.000 1.083 79 L CA 1.482 56.330 54.840 0.013 0.000 0.752 79 L CB -0.588 41.472 42.059 0.002 0.000 0.899 79 L HN 0.211 nan 8.230 nan 0.000 0.433 80 E N -0.077 120.063 120.200 -0.099 0.000 2.150 80 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 80 E C 1.398 177.934 176.600 -0.107 0.000 0.985 80 E CA 1.389 57.722 56.400 -0.112 0.000 0.814 80 E CB -0.052 29.555 29.700 -0.154 0.000 0.752 80 E HN 0.578 nan 8.360 nan 0.000 0.466 81 N N 0.026 118.625 118.700 -0.168 0.000 2.282 81 N HA 0.118 4.858 4.740 -0.001 0.000 0.185 81 N C -0.189 175.370 175.510 0.081 0.000 1.099 81 N CA 0.178 53.197 53.050 -0.052 0.000 0.878 81 N CB 0.656 39.025 38.487 -0.197 0.000 0.993 81 N HN 0.012 nan 8.380 nan 0.000 0.481 82 A N 0.437 123.255 122.820 -0.003 0.000 2.445 82 A HA 0.307 4.627 4.320 -0.001 0.000 0.242 82 A C 1.191 178.804 177.584 0.049 0.000 1.075 82 A CA -0.101 51.903 52.037 -0.056 0.000 0.777 82 A CB 0.233 19.197 19.000 -0.060 0.000 1.013 82 A HN 0.321 nan 8.150 nan 0.000 0.493 83 S N 0.928 116.654 115.700 0.043 0.000 2.492 83 S HA 0.101 4.571 4.470 -0.001 0.000 0.218 83 S C 0.476 175.081 174.600 0.008 0.000 1.016 83 S CA 0.261 58.535 58.200 0.122 0.000 0.916 83 S CB -0.383 62.971 63.200 0.255 0.000 0.791 83 S HN 0.460 nan 8.310 nan 0.000 0.513 84 V N 3.532 123.409 119.914 -0.062 0.000 2.585 84 V HA 0.203 4.323 4.120 -0.001 0.000 0.296 84 V C 0.215 176.283 176.094 -0.044 0.000 1.035 84 V CA 0.054 62.302 62.300 -0.087 0.000 1.084 84 V CB 0.643 32.384 31.823 -0.136 0.000 0.953 84 V HN 0.379 nan 8.190 nan 0.000 0.483 85 E N 4.267 124.444 120.200 -0.037 0.000 2.231 85 E HA 0.433 4.783 4.350 -0.001 0.000 0.277 85 E C -0.195 176.404 176.600 -0.002 0.000 0.999 85 E CA -0.354 56.038 56.400 -0.014 0.000 0.827 85 E CB 1.851 31.543 29.700 -0.013 0.000 1.101 85 E HN 0.898 nan 8.360 nan 0.000 0.393 86 E N 0.169 120.376 120.200 0.012 0.000 2.336 86 E HA 0.831 5.181 4.350 -0.001 0.000 0.267 86 E C -1.404 175.213 176.600 0.029 0.000 0.906 86 E CA -1.330 55.087 56.400 0.027 0.000 0.781 86 E CB 2.010 31.734 29.700 0.041 0.000 1.261 86 E HN 0.323 nan 8.360 nan 0.000 0.436 87 A N 2.140 124.983 122.820 0.039 0.000 2.488 87 A HA 0.536 4.855 4.320 -0.001 0.000 0.295 87 A C -2.673 174.941 177.584 0.049 0.000 1.045 87 A CA -1.406 50.650 52.037 0.031 0.000 0.703 87 A CB 0.962 19.968 19.000 0.010 0.000 1.271 87 A HN 0.607 nan 8.150 nan 0.000 0.400 88 P HA 0.017 nan 4.420 nan 0.000 0.266 88 P C -1.041 176.275 177.300 0.027 0.000 1.193 88 P CA 0.370 63.504 63.100 0.057 0.000 0.770 88 P CB 0.277 32.000 31.700 0.038 0.000 0.836 89 Y N 1.933 122.139 120.300 -0.157 0.000 2.454 89 Y HA 0.209 4.759 4.550 -0.000 0.000 0.345 89 Y C 1.373 177.114 175.900 -0.265 0.000 0.970 89 Y CA 0.365 58.281 58.100 -0.307 0.000 1.204 89 Y CB 0.676 38.701 38.460 -0.724 0.000 1.122 89 Y HN 0.480 nan 8.280 nan 0.000 0.514 90 T N 1.666 115.990 114.554 -0.383 0.000 3.286 90 T HA 0.149 4.499 4.350 -0.001 0.000 0.237 90 T C 0.587 175.069 174.700 -0.363 0.000 0.969 90 T CA -0.253 61.696 62.100 -0.252 0.000 1.298 90 T CB -0.234 68.538 68.868 -0.159 0.000 1.053 90 T HN 0.360 nan 8.240 nan 0.000 0.402 91 K N 3.480 123.632 120.400 -0.412 0.000 2.237 91 K HA 0.272 4.592 4.320 -0.001 0.000 0.270 91 K C -2.624 173.639 176.600 -0.561 0.000 1.015 91 K CA -1.889 54.187 56.287 -0.352 0.000 0.949 91 K CB 0.396 32.752 32.500 -0.239 0.000 0.976 91 K HN 0.100 nan 8.250 nan 0.000 0.472 92 P HA 0.131 nan 4.420 nan 0.000 0.267 92 P C -1.049 176.187 177.300 -0.106 0.000 1.205 92 P CA 0.085 63.106 63.100 -0.131 0.000 0.765 92 P CB 0.719 32.420 31.700 0.001 0.000 0.828 93 K N 0.853 121.272 120.400 0.032 0.000 2.303 93 K HA 0.611 4.931 4.320 -0.001 0.000 0.233 93 K C 0.238 176.926 176.600 0.146 0.000 1.046 93 K CA -0.634 55.700 56.287 0.078 0.000 0.895 93 K CB 1.047 33.620 32.500 0.121 0.000 1.220 93 K HN 0.246 nan 8.250 nan 0.000 0.470 94 T N 0.852 115.481 114.554 0.124 0.000 2.944 94 T HA 0.120 4.470 4.350 -0.001 0.000 0.284 94 T C 0.913 175.711 174.700 0.163 0.000 1.010 94 T CA -0.517 61.661 62.100 0.131 0.000 1.025 94 T CB 1.057 69.984 68.868 0.099 0.000 1.079 94 T HN 0.499 nan 8.240 nan 0.000 0.516 95 M N 1.432 121.142 119.600 0.183 0.000 2.117 95 M HA -0.070 4.410 4.480 -0.001 0.000 0.262 95 M C 1.344 177.800 176.300 0.259 0.000 1.065 95 M CA 1.877 57.315 55.300 0.229 0.000 1.114 95 M CB -0.529 32.243 32.600 0.286 0.000 1.361 95 M HN 0.517 nan 8.290 nan 0.000 0.408 96 D N -0.566 119.967 120.400 0.222 0.000 2.117 96 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 96 D C 2.056 178.447 176.300 0.150 0.000 0.982 96 D CA 1.219 55.339 54.000 0.200 0.000 0.828 96 D CB -0.257 40.607 40.800 0.107 0.000 0.967 96 D HN 0.540 nan 8.370 nan 0.000 0.464 97 Q N -0.078 119.794 119.800 0.121 0.000 2.084 97 Q HA -0.070 4.270 4.340 -0.001 0.000 0.202 97 Q C 2.422 178.479 176.000 0.096 0.000 0.978 97 Q CA 0.729 56.587 55.803 0.092 0.000 0.844 97 Q CB -0.094 28.691 28.738 0.078 0.000 0.898 97 Q HN 0.323 nan 8.270 nan 0.000 0.426 98 L N -0.145 121.151 121.223 0.121 0.000 2.046 98 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 98 L C 2.469 179.369 176.870 0.051 0.000 1.077 98 L CA 0.694 55.593 54.840 0.098 0.000 0.747 98 L CB -0.395 41.735 42.059 0.117 0.000 0.896 98 L HN 0.340 nan 8.230 nan 0.000 0.432 99 M N -0.419 119.239 119.600 0.097 0.000 2.117 99 M HA -0.196 4.283 4.480 -0.001 0.000 0.262 99 M C 2.114 178.444 176.300 0.050 0.000 1.065 99 M CA 1.640 56.986 55.300 0.076 0.000 1.114 99 M CB -1.072 31.699 32.600 0.285 0.000 1.361 99 M HN 0.245 nan 8.290 nan 0.000 0.408 100 E N 0.105 120.358 120.200 0.087 0.000 2.118 100 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 100 E C 1.715 178.322 176.600 0.012 0.000 0.992 100 E CA 1.372 57.807 56.400 0.058 0.000 0.804 100 E CB -0.111 29.626 29.700 0.062 0.000 0.741 100 E HN 0.424 nan 8.360 nan 0.000 0.458 101 D N 0.655 121.058 120.400 0.006 0.000 2.117 101 D HA -0.128 4.512 4.640 -0.001 0.000 0.198 101 D C 1.906 178.175 176.300 -0.051 0.000 0.982 101 D CA 0.594 54.586 54.000 -0.014 0.000 0.828 101 D CB -0.099 40.708 40.800 0.010 0.000 0.967 101 D HN 0.105 nan 8.370 nan 0.000 0.464 102 L N 0.100 121.276 121.223 -0.078 0.000 2.017 102 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 102 L C 2.376 179.139 176.870 -0.177 0.000 1.073 102 L CA 1.081 55.837 54.840 -0.139 0.000 0.745 102 L CB -0.347 41.517 42.059 -0.326 0.000 0.894 102 L HN -0.012 nan 8.230 nan 0.000 0.432 103 V N 0.092 119.926 119.914 -0.132 0.000 2.490 103 V HA -0.200 3.920 4.120 -0.001 0.000 0.250 103 V C 2.657 178.699 176.094 -0.086 0.000 1.061 103 V CA 1.677 63.931 62.300 -0.076 0.000 1.064 103 V CB -1.005 30.836 31.823 0.030 0.000 0.670 103 V HN 0.652 nan 8.190 nan 0.000 0.461 104 G N -0.511 108.240 108.800 -0.081 0.000 2.418 104 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 104 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 104 G C 1.686 176.489 174.900 -0.162 0.000 1.158 104 G CA 1.527 46.576 45.100 -0.086 0.000 0.771 104 G HN 0.471 nan 8.290 nan 0.000 0.545 105 T N 1.319 115.727 114.554 -0.244 0.000 2.821 105 T HA 0.004 4.353 4.350 -0.001 0.000 0.267 105 T C 2.426 176.780 174.700 -0.578 0.000 1.046 105 T CA 0.744 62.583 62.100 -0.435 0.000 1.139 105 T CB -0.150 68.378 68.868 -0.566 0.000 0.871 105 T HN 0.148 nan 8.240 nan 0.000 0.454 106 L N 0.629 121.562 121.223 -0.484 0.000 2.046 106 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 106 L C 2.735 179.466 176.870 -0.232 0.000 1.077 106 L CA 1.440 56.045 54.840 -0.392 0.000 0.747 106 L CB -0.521 41.426 42.059 -0.187 0.000 0.896 106 L HN 0.301 nan 8.230 nan 0.000 0.432 107 E N 0.117 120.228 120.200 -0.149 0.000 2.077 107 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 107 E C 2.232 178.774 176.600 -0.098 0.000 0.989 107 E CA 1.175 57.526 56.400 -0.081 0.000 0.800 107 E CB -0.164 29.511 29.700 -0.041 0.000 0.746 107 E HN 0.418 nan 8.360 nan 0.000 0.452 108 L N 0.900 122.038 121.223 -0.142 0.000 1.989 108 L HA -0.228 4.112 4.340 -0.001 0.000 0.211 108 L C 2.237 179.032 176.870 -0.124 0.000 1.071 108 L CA 1.312 56.083 54.840 -0.115 0.000 0.749 108 L CB -0.141 41.835 42.059 -0.139 0.000 0.890 108 L HN 0.157 nan 8.230 nan 0.000 0.431 109 L N -0.366 120.702 121.223 -0.258 0.000 2.083 109 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 109 L C 2.877 179.552 176.870 -0.324 0.000 1.083 109 L CA 1.516 56.152 54.840 -0.339 0.000 0.752 109 L CB -0.641 41.081 42.059 -0.562 0.000 0.899 109 L HN 0.357 nan 8.230 nan 0.000 0.433 110 R N 0.397 120.768 120.500 -0.215 0.000 2.082 110 R HA -0.200 4.140 4.340 -0.001 0.000 0.234 110 R C 1.922 178.251 176.300 0.049 0.000 1.136 110 R CA 2.228 58.282 56.100 -0.076 0.000 0.935 110 R CB -0.266 30.023 30.300 -0.018 0.000 0.842 110 R HN 0.324 nan 8.270 nan 0.000 0.430 111 D N 0.439 120.862 120.400 0.039 0.000 2.123 111 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 111 D C 1.859 178.255 176.300 0.160 0.000 0.992 111 D CA 1.481 55.531 54.000 0.083 0.000 0.833 111 D CB -0.283 40.548 40.800 0.051 0.000 0.954 111 D HN 0.484 nan 8.370 nan 0.000 0.455 112 E N -0.291 120.033 120.200 0.207 0.000 2.072 112 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 112 E C 2.119 179.074 176.600 0.593 0.000 0.985 112 E CA 0.605 57.231 56.400 0.376 0.000 0.801 112 E CB -0.197 29.731 29.700 0.380 0.000 0.750 112 E HN 0.336 nan 8.360 nan 0.000 0.452 113 Y N 1.516 122.000 120.300 0.307 0.000 2.207 113 Y HA -0.204 4.345 4.550 -0.002 0.000 0.287 113 Y C 2.389 178.351 175.900 0.102 0.000 1.156 113 Y CA 0.996 59.285 58.100 0.316 0.000 1.182 113 Y CB -0.541 38.075 38.460 0.261 0.000 0.979 113 Y HN -0.073 nan 8.280 nan 0.000 0.521 114 K N 0.667 121.220 120.400 0.256 0.000 2.044 114 K HA -0.202 4.118 4.320 -0.001 0.000 0.210 114 K C 1.786 178.405 176.600 0.032 0.000 1.049 114 K CA 1.753 58.107 56.287 0.112 0.000 0.927 114 K CB -0.388 32.169 32.500 0.096 0.000 0.713 114 K HN 0.261 nan 8.250 nan 0.000 0.443 115 Q N -0.703 119.132 119.800 0.058 0.000 2.084 115 Q HA -0.036 4.304 4.340 -0.001 0.000 0.202 115 Q C 2.253 178.115 176.000 -0.230 0.000 0.978 115 Q CA 1.818 57.611 55.803 -0.017 0.000 0.844 115 Q CB -1.073 27.714 28.738 0.081 0.000 0.898 115 Q HN 0.498 nan 8.270 nan 0.000 0.426 116 G N 1.212 109.692 108.800 -0.532 0.000 2.432 116 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.219 116 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.219 116 G C 1.602 176.131 174.900 -0.618 0.000 1.135 116 G CA 0.578 44.855 45.100 -1.372 0.000 0.767 116 G HN 0.284 nan 8.290 nan 0.000 0.550 117 I N 0.751 121.125 120.570 -0.327 0.000 2.142 117 I HA -0.158 4.012 4.170 -0.001 0.000 0.240 117 I C 2.772 178.797 176.117 -0.154 0.000 1.078 117 I CA 1.489 62.676 61.300 -0.188 0.000 1.343 117 I CB -0.459 37.495 38.000 -0.076 0.000 1.046 117 I HN 0.291 nan 8.210 nan 0.000 0.405 118 E N 0.945 121.072 120.200 -0.120 0.000 2.085 118 E HA -0.269 4.081 4.350 -0.001 0.000 0.194 118 E C 2.096 178.632 176.600 -0.107 0.000 0.994 118 E CA 1.231 57.578 56.400 -0.088 0.000 0.801 118 E CB -0.341 29.322 29.700 -0.061 0.000 0.743 118 E HN 0.308 nan 8.360 nan 0.000 0.453 119 L N 1.312 122.442 121.223 -0.154 0.000 2.017 119 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 119 L C 2.108 178.898 176.870 -0.132 0.000 1.073 119 L CA 2.149 56.904 54.840 -0.143 0.000 0.745 119 L CB -1.116 40.823 42.059 -0.200 0.000 0.894 119 L HN -0.000 nan 8.230 nan 0.000 0.432 120 T N -0.398 114.051 114.554 -0.176 0.000 2.833 120 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 120 T C 1.463 176.104 174.700 -0.098 0.000 1.054 120 T CA 1.431 63.447 62.100 -0.140 0.000 1.135 120 T CB -0.347 68.415 68.868 -0.176 0.000 0.869 120 T HN 0.554 nan 8.240 nan 0.000 0.466 121 D N 1.089 121.431 120.400 -0.095 0.000 2.075 121 D HA -0.097 4.543 4.640 -0.001 0.000 0.196 121 D C 2.195 178.461 176.300 -0.056 0.000 0.985 121 D CA 1.154 55.112 54.000 -0.069 0.000 0.834 121 D CB -0.044 40.717 40.800 -0.064 0.000 0.987 121 D HN -0.019 nan 8.370 nan 0.000 0.452 122 K N 0.375 120.742 120.400 -0.055 0.000 2.059 122 K HA -0.187 4.133 4.320 -0.001 0.000 0.212 122 K C 2.183 178.759 176.600 -0.040 0.000 1.050 122 K CA 1.243 57.504 56.287 -0.043 0.000 0.927 122 K CB -0.698 31.776 32.500 -0.042 0.000 0.714 122 K HN 0.262 nan 8.250 nan 0.000 0.447 123 E N -0.547 119.625 120.200 -0.048 0.000 2.472 123 E HA -0.043 4.307 4.350 -0.001 0.000 0.200 123 E C 0.748 177.325 176.600 -0.037 0.000 1.046 123 E CA 0.791 57.167 56.400 -0.040 0.000 0.871 123 E CB -0.197 29.477 29.700 -0.044 0.000 0.806 123 E HN 0.507 nan 8.360 nan 0.000 0.533 124 G N 1.197 109.973 108.800 -0.041 0.000 2.155 124 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.257 124 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.257 124 G C 0.004 174.880 174.900 -0.040 0.000 0.983 124 G CA 0.412 45.489 45.100 -0.037 0.000 0.676 124 G HN 0.378 nan 8.290 nan 0.000 0.528 125 D N 0.785 121.156 120.400 -0.048 0.000 2.494 125 D HA 0.304 4.944 4.640 -0.001 0.000 0.217 125 D C 1.316 177.581 176.300 -0.060 0.000 1.153 125 D CA -0.340 53.630 54.000 -0.049 0.000 0.954 125 D CB 0.001 40.770 40.800 -0.051 0.000 1.034 125 D HN 0.290 nan 8.370 nan 0.000 0.518 126 D N 2.229 122.598 120.400 -0.052 0.000 2.097 126 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 126 D C 2.013 178.274 176.300 -0.065 0.000 0.989 126 D CA 0.851 54.818 54.000 -0.055 0.000 0.827 126 D CB 0.367 41.141 40.800 -0.044 0.000 0.966 126 D HN 0.281 nan 8.370 nan 0.000 0.456 127 V N 1.574 121.453 119.914 -0.059 0.000 2.255 127 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 127 V C 2.644 178.682 176.094 -0.093 0.000 1.051 127 V CA 2.110 64.370 62.300 -0.067 0.000 1.018 127 V CB -0.937 30.856 31.823 -0.051 0.000 0.641 127 V HN 0.226 nan 8.190 nan 0.000 0.445 128 T N 0.044 114.545 114.554 -0.088 0.000 2.759 128 T HA -0.241 4.108 4.350 -0.001 0.000 0.269 128 T C 1.882 176.489 174.700 -0.155 0.000 1.042 128 T CA 1.709 63.742 62.100 -0.112 0.000 1.140 128 T CB -0.575 68.245 68.868 -0.079 0.000 0.864 128 T HN 0.583 nan 8.240 nan 0.000 0.455 129 N N 1.005 119.626 118.700 -0.133 0.000 2.036 129 N HA -0.200 4.539 4.740 -0.001 0.000 0.195 129 N C 1.384 176.807 175.510 -0.145 0.000 1.037 129 N CA 1.770 54.737 53.050 -0.138 0.000 0.855 129 N CB -0.180 38.245 38.487 -0.104 0.000 1.033 129 N HN 0.215 nan 8.380 nan 0.000 0.423 130 D N 0.313 120.634 120.400 -0.132 0.000 2.178 130 D HA -0.058 4.582 4.640 -0.001 0.000 0.202 130 D C 2.142 178.315 176.300 -0.212 0.000 0.974 130 D CA 0.607 54.527 54.000 -0.133 0.000 0.841 130 D CB -0.091 40.651 40.800 -0.098 0.000 0.953 130 D HN 0.345 nan 8.370 nan 0.000 0.478 131 M N -0.362 119.064 119.600 -0.290 0.000 2.065 131 M HA -0.176 4.303 4.480 -0.001 0.000 0.259 131 M C 1.732 177.559 176.300 -0.789 0.000 1.069 131 M CA 0.966 55.939 55.300 -0.545 0.000 1.110 131 M CB -0.199 32.063 32.600 -0.564 0.000 1.328 131 M HN 0.097 nan 8.290 nan 0.000 0.405 132 L N 0.352 121.263 121.223 -0.520 0.000 2.042 132 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 132 L C 2.241 179.053 176.870 -0.098 0.000 1.076 132 L CA 1.762 56.391 54.840 -0.352 0.000 0.749 132 L CB -1.045 40.864 42.059 -0.250 0.000 0.893 132 L HN 0.315 nan 8.230 nan 0.000 0.432 133 I N -0.921 119.584 120.570 -0.108 0.000 2.179 133 I HA -0.323 3.846 4.170 -0.001 0.000 0.242 133 I C 2.571 178.706 176.117 0.030 0.000 1.088 133 I CA 1.214 62.508 61.300 -0.011 0.000 1.357 133 I CB -0.526 37.453 38.000 -0.036 0.000 1.051 133 I HN 0.222 nan 8.210 nan 0.000 0.409 134 A N 1.121 123.915 122.820 -0.043 0.000 1.908 134 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 134 A C 2.053 179.781 177.584 0.240 0.000 1.181 134 A CA 1.641 53.703 52.037 0.043 0.000 0.627 134 A CB -0.859 18.131 19.000 -0.016 0.000 0.818 134 A HN 0.332 nan 8.150 nan 0.000 0.445 135 F N 0.085 120.119 119.950 0.139 0.000 2.186 135 F HA -0.052 4.474 4.527 -0.002 0.000 0.299 135 F C 2.152 178.093 175.800 0.236 0.000 1.090 135 F CA 1.108 59.234 58.000 0.210 0.000 1.307 135 F CB -0.867 38.394 39.000 0.435 0.000 1.019 135 F HN 0.261 nan 8.300 nan 0.000 0.489 136 K N 0.483 121.158 120.400 0.459 0.000 2.057 136 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 136 K C 2.301 179.021 176.600 0.200 0.000 1.049 136 K CA 1.168 57.638 56.287 0.305 0.000 0.931 136 K CB -0.255 32.400 32.500 0.259 0.000 0.714 136 K HN 0.133 nan 8.250 nan 0.000 0.440 137 A N 0.527 123.448 122.820 0.168 0.000 1.892 137 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 137 A C 2.185 179.835 177.584 0.110 0.000 1.188 137 A CA 2.408 54.513 52.037 0.114 0.000 0.631 137 A CB -1.050 18.001 19.000 0.085 0.000 0.822 137 A HN 0.465 nan 8.150 nan 0.000 0.447 138 S N -0.621 115.157 115.700 0.129 0.000 2.368 138 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 138 S C 1.907 176.594 174.600 0.144 0.000 1.029 138 S CA 1.331 59.571 58.200 0.066 0.000 0.988 138 S CB -0.554 62.683 63.200 0.063 0.000 0.838 138 S HN 0.466 nan 8.310 nan 0.000 0.462 139 I N 1.694 122.427 120.570 0.271 0.000 2.208 139 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 139 I C 2.164 178.440 176.117 0.266 0.000 1.097 139 I CA 1.447 62.956 61.300 0.349 0.000 1.363 139 I CB -0.405 37.723 38.000 0.212 0.000 1.051 139 I HN 0.266 nan 8.210 nan 0.000 0.413 140 D N 0.775 121.287 120.400 0.187 0.000 2.123 140 D HA -0.219 4.421 4.640 -0.001 0.000 0.196 140 D C 2.097 178.535 176.300 0.229 0.000 0.992 140 D CA 1.199 55.305 54.000 0.175 0.000 0.833 140 D CB -0.212 40.665 40.800 0.128 0.000 0.954 140 D HN 0.289 nan 8.370 nan 0.000 0.455 141 K N -0.097 120.416 120.400 0.189 0.000 2.057 141 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 141 K C 2.064 178.806 176.600 0.238 0.000 1.049 141 K CA 1.042 57.483 56.287 0.256 0.000 0.931 141 K CB 0.017 32.580 32.500 0.105 0.000 0.714 141 K HN 0.202 nan 8.250 nan 0.000 0.440 142 H N 0.772 119.994 119.070 0.252 0.000 2.353 142 H HA -0.101 4.456 4.556 0.001 0.000 0.300 142 H C 2.252 177.766 175.328 0.310 0.000 1.090 142 H CA 1.607 57.828 56.048 0.287 0.000 1.327 142 H CB -0.238 29.749 29.762 0.376 0.000 1.383 142 H HN 0.237 nan 8.280 nan 0.000 0.508 143 I N -0.088 120.725 120.570 0.404 0.000 2.264 143 I HA -0.304 3.865 4.170 -0.001 0.000 0.248 143 I C 2.642 178.931 176.117 0.287 0.000 1.111 143 I CA 1.317 62.800 61.300 0.306 0.000 1.382 143 I CB -0.274 37.858 38.000 0.220 0.000 1.060 143 I HN 0.307 nan 8.210 nan 0.000 0.418 144 W N 1.984 123.370 121.300 0.143 0.000 2.354 144 W HA -0.217 4.442 4.660 -0.002 0.000 0.315 144 W C 2.333 178.902 176.519 0.083 0.000 1.206 144 W CA 1.420 58.820 57.345 0.092 0.000 1.290 144 W CB -0.605 28.887 29.460 0.054 0.000 1.152 144 W HN -0.014 nan 8.180 nan 0.000 0.489 145 M N -0.610 118.623 119.600 -0.611 0.000 2.117 145 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 145 M C 2.127 178.156 176.300 -0.452 0.000 1.065 145 M CA 1.805 56.605 55.300 -0.833 0.000 1.114 145 M CB -1.105 31.014 32.600 -0.802 0.000 1.361 145 M HN -0.081 nan 8.290 nan 0.000 0.408 146 F N 0.855 120.768 119.950 -0.061 0.000 2.234 146 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 146 F C 2.422 178.292 175.800 0.117 0.000 1.087 146 F CA 1.247 59.269 58.000 0.036 0.000 1.340 146 F CB -0.440 38.573 39.000 0.022 0.000 1.031 146 F HN 0.032 nan 8.300 nan 0.000 0.500 147 K N -0.037 120.478 120.400 0.192 0.000 2.057 147 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 147 K C 2.367 179.034 176.600 0.111 0.000 1.050 147 K CA 1.118 57.505 56.287 0.166 0.000 0.935 147 K CB -0.535 32.065 32.500 0.166 0.000 0.715 147 K HN 0.220 nan 8.250 nan 0.000 0.439 148 A N 1.290 124.128 122.820 0.030 0.000 1.940 148 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 148 A C 1.982 179.581 177.584 0.024 0.000 1.176 148 A CA 1.282 53.324 52.037 0.009 0.000 0.631 148 A CB -0.733 18.204 19.000 -0.105 0.000 0.814 148 A HN 0.388 nan 8.150 nan 0.000 0.446 149 F N 0.438 120.324 119.950 -0.108 0.000 2.161 149 F HA -0.095 4.431 4.527 -0.000 0.000 0.300 149 F C 1.604 177.408 175.800 0.006 0.000 1.089 149 F CA 1.604 59.564 58.000 -0.067 0.000 1.282 149 F CB -0.188 38.763 39.000 -0.081 0.000 1.010 149 F HN 0.119 nan 8.300 nan 0.000 0.485 150 L N 0.029 121.274 121.223 0.038 0.000 2.610 150 L HA 0.158 4.497 4.340 -0.001 0.000 0.232 150 L C 1.742 178.574 176.870 -0.064 0.000 1.149 150 L CA 0.730 55.544 54.840 -0.043 0.000 0.872 150 L CB -0.935 41.202 42.059 0.129 0.000 0.992 150 L HN 0.518 nan 8.230 nan 0.000 0.447 151 G N -0.406 108.362 108.800 -0.053 0.000 2.159 151 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.256 151 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.256 151 G C 0.244 175.155 174.900 0.018 0.000 0.977 151 G CA -0.027 45.056 45.100 -0.028 0.000 0.652 151 G HN 0.178 nan 8.290 nan 0.000 0.531 152 K N 0.025 120.453 120.400 0.047 0.000 2.258 152 K HA 0.866 5.186 4.320 -0.001 0.000 0.236 152 K C 0.608 177.268 176.600 0.100 0.000 1.008 152 K CA -0.011 56.316 56.287 0.067 0.000 0.869 152 K CB 1.530 34.073 32.500 0.071 0.000 1.171 152 K HN 0.598 nan 8.250 nan 0.000 0.447 153 A N 1.336 124.215 122.820 0.098 0.000 2.287 153 A HA 0.404 4.723 4.320 -0.001 0.000 0.273 153 A C -1.662 176.008 177.584 0.144 0.000 1.091 153 A CA -1.123 50.987 52.037 0.123 0.000 0.817 153 A CB -0.165 18.887 19.000 0.086 0.000 1.069 153 A HN 0.356 nan 8.150 nan 0.000 0.492 154 P HA -0.087 nan 4.420 nan 0.000 0.214 154 P C 0.970 178.348 177.300 0.130 0.000 1.162 154 P CA 1.218 64.435 63.100 0.195 0.000 0.879 154 P CB 0.016 31.846 31.700 0.217 0.000 0.786 155 L N -1.793 119.488 121.223 0.096 0.000 2.592 155 L HA 0.127 4.467 4.340 -0.001 0.000 0.227 155 L C 1.240 178.146 176.870 0.059 0.000 1.127 155 L CA -0.263 54.619 54.840 0.070 0.000 0.884 155 L CB -0.825 41.266 42.059 0.054 0.000 1.065 155 L HN -0.022 nan 8.230 nan 0.000 0.457 156 E N 0.000 120.240 120.200 0.066 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 156 E CA 0.000 56.433 56.400 0.055 0.000 0.976 156 E CB 0.000 29.738 29.700 0.063 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440