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 1n1q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTSIQQLVA VLLNRQVANW VVLYVKLHNF HWNVNGPNFF TLHEKFEELY DATA SEQUENCE TEASGHIDTL AERVLSIGGS PIATLAASLE EASIKEATGG ESAAEMVSSV DATA SEQUENCE VNDFVDLVGE LKVARDVADE ADDEATADML DAIEAGLEKH VWMLEAFLE 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 2.178 122.578 120.400 0.001 0.000 2.436 2 K HA 0.272 4.591 4.320 -0.001 0.000 0.275 2 K C 0.217 176.817 176.600 0.001 0.000 0.999 2 K CA 0.208 56.496 56.287 0.001 0.000 0.980 2 K CB 0.581 33.082 32.500 0.001 0.000 0.919 2 K HN 0.843 nan 8.250 nan 0.000 0.484 3 T N -2.248 112.307 114.554 0.001 0.000 2.810 3 T HA 0.082 4.431 4.350 -0.001 0.000 0.277 3 T C 1.615 176.316 174.700 0.002 0.000 0.973 3 T CA -0.044 62.056 62.100 0.001 0.000 0.949 3 T CB 0.904 69.772 68.868 0.001 0.000 1.075 3 T HN 0.472 nan 8.240 nan 0.000 0.537 4 S N 0.189 115.890 115.700 0.002 0.000 2.368 4 S HA -0.121 4.349 4.470 -0.001 0.000 0.224 4 S C 2.111 176.713 174.600 0.003 0.000 1.029 4 S CA 0.911 59.112 58.200 0.002 0.000 0.988 4 S CB -1.044 62.157 63.200 0.002 0.000 0.838 4 S HN 0.677 nan 8.310 nan 0.000 0.462 5 I N 1.402 121.973 120.570 0.002 0.000 2.286 5 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 5 I C 2.586 178.705 176.117 0.003 0.000 1.115 5 I CA 1.576 62.878 61.300 0.003 0.000 1.392 5 I CB -0.247 37.754 38.000 0.002 0.000 1.065 5 I HN 0.418 nan 8.210 nan 0.000 0.418 6 Q N -0.156 119.645 119.800 0.003 0.000 2.297 6 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 6 Q C 1.952 177.954 176.000 0.004 0.000 0.962 6 Q CA 1.107 56.911 55.803 0.003 0.000 0.879 6 Q CB 0.025 28.765 28.738 0.002 0.000 0.947 6 Q HN 0.660 nan 8.270 nan 0.000 0.462 7 Q N -0.121 119.682 119.800 0.004 0.000 2.354 7 Q HA -0.022 4.318 4.340 -0.001 0.000 0.203 7 Q C 1.804 177.807 176.000 0.005 0.000 0.933 7 Q CA 0.256 56.062 55.803 0.004 0.000 0.901 7 Q CB 0.168 28.908 28.738 0.004 0.000 1.007 7 Q HN 0.229 nan 8.270 nan 0.000 0.495 8 L N 0.036 121.262 121.223 0.005 0.000 2.291 8 L HA -0.072 4.267 4.340 -0.001 0.000 0.214 8 L C 1.828 178.702 176.870 0.007 0.000 1.120 8 L CA 0.991 55.835 54.840 0.006 0.000 0.799 8 L CB -0.036 42.026 42.059 0.005 0.000 0.925 8 L HN -0.063 nan 8.230 nan 0.000 0.446 9 V N 0.108 120.026 119.914 0.007 0.000 2.343 9 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 9 V C 2.804 178.904 176.094 0.010 0.000 1.051 9 V CA 1.565 63.870 62.300 0.008 0.000 1.036 9 V CB -1.316 30.511 31.823 0.006 0.000 0.654 9 V HN 0.595 nan 8.190 nan 0.000 0.451 10 A N -0.220 122.605 122.820 0.009 0.000 1.933 10 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 10 A C 2.382 179.974 177.584 0.013 0.000 1.175 10 A CA 2.018 54.061 52.037 0.011 0.000 0.628 10 A CB -0.605 18.401 19.000 0.009 0.000 0.814 10 A HN 0.352 nan 8.150 nan 0.000 0.444 11 V N -0.021 119.900 119.914 0.011 0.000 2.358 11 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 11 V C 2.525 178.628 176.094 0.015 0.000 1.047 11 V CA 1.878 64.185 62.300 0.012 0.000 1.035 11 V CB -0.704 31.124 31.823 0.009 0.000 0.658 11 V HN 0.574 nan 8.190 nan 0.000 0.452 12 L N -1.053 120.179 121.223 0.015 0.000 2.093 12 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 12 L C 2.417 179.303 176.870 0.026 0.000 1.085 12 L CA 0.831 55.682 54.840 0.018 0.000 0.755 12 L CB -0.487 41.581 42.059 0.015 0.000 0.904 12 L HN 0.298 nan 8.230 nan 0.000 0.435 13 L N 0.061 121.300 121.223 0.027 0.000 2.017 13 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 13 L C 2.291 179.189 176.870 0.047 0.000 1.073 13 L CA 1.659 56.520 54.840 0.036 0.000 0.745 13 L CB -1.095 40.980 42.059 0.026 0.000 0.894 13 L HN 0.272 nan 8.230 nan 0.000 0.432 14 N N -0.782 117.939 118.700 0.036 0.000 2.364 14 N HA -0.170 4.569 4.740 -0.001 0.000 0.183 14 N C 1.964 177.498 175.510 0.041 0.000 1.022 14 N CA 0.472 53.545 53.050 0.037 0.000 0.883 14 N CB -0.180 38.322 38.487 0.025 0.000 0.965 14 N HN 0.216 nan 8.380 nan 0.000 0.438 15 R N 0.955 121.475 120.500 0.034 0.000 2.092 15 R HA -0.028 4.312 4.340 -0.001 0.000 0.231 15 R C 1.387 177.707 176.300 0.034 0.000 1.119 15 R CA 1.076 57.190 56.100 0.024 0.000 0.970 15 R CB 0.070 30.379 30.300 0.016 0.000 0.864 15 R HN 0.280 nan 8.270 nan 0.000 0.440 16 Q N -0.197 119.644 119.800 0.069 0.000 2.187 16 Q HA -0.007 4.332 4.340 -0.001 0.000 0.199 16 Q C 2.213 178.347 176.000 0.222 0.000 0.957 16 Q CA 0.650 56.532 55.803 0.132 0.000 0.857 16 Q CB -0.251 28.599 28.738 0.186 0.000 0.929 16 Q HN 0.138 nan 8.270 nan 0.000 0.453 17 V N 1.408 121.418 119.914 0.161 0.000 2.295 17 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 17 V C 2.349 178.526 176.094 0.137 0.000 1.049 17 V CA 1.872 64.269 62.300 0.161 0.000 1.024 17 V CB -1.034 30.843 31.823 0.089 0.000 0.648 17 V HN 0.321 nan 8.190 nan 0.000 0.447 18 A N 0.175 123.041 122.820 0.077 0.000 1.902 18 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 18 A C 2.083 179.678 177.584 0.019 0.000 1.181 18 A CA 2.010 54.072 52.037 0.043 0.000 0.623 18 A CB -0.678 18.333 19.000 0.018 0.000 0.818 18 A HN 0.579 nan 8.150 nan 0.000 0.443 19 N N -0.918 117.768 118.700 -0.024 0.000 2.084 19 N HA -0.185 4.555 4.740 -0.001 0.000 0.190 19 N C 1.479 176.864 175.510 -0.209 0.000 1.030 19 N CA 1.503 54.457 53.050 -0.160 0.000 0.849 19 N CB -0.543 37.778 38.487 -0.278 0.000 1.012 19 N HN 0.761 nan 8.380 nan 0.000 0.423 20 W N 0.735 122.071 121.300 0.060 0.000 2.467 20 W HA 0.023 4.683 4.660 -0.000 0.000 0.275 20 W C 2.109 178.690 176.519 0.104 0.000 1.239 20 W CA 0.056 57.461 57.345 0.100 0.000 1.266 20 W CB -0.266 29.265 29.460 0.118 0.000 1.112 20 W HN -0.169 nan 8.180 nan 0.000 0.576 21 V N -0.587 119.467 119.914 0.234 0.000 2.379 21 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 21 V C 1.892 178.070 176.094 0.140 0.000 1.044 21 V CA 1.356 63.753 62.300 0.162 0.000 1.036 21 V CB -1.014 30.861 31.823 0.087 0.000 0.664 21 V HN -0.001 nan 8.190 nan 0.000 0.453 22 V N -0.245 119.707 119.914 0.063 0.000 2.307 22 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 22 V C 2.313 178.397 176.094 -0.016 0.000 1.045 22 V CA 1.907 64.209 62.300 0.003 0.000 1.024 22 V CB -0.447 31.346 31.823 -0.050 0.000 0.651 22 V HN 0.431 nan 8.190 nan 0.000 0.449 23 L N -1.288 119.925 121.223 -0.017 0.000 2.131 23 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 23 L C 2.446 179.372 176.870 0.093 0.000 1.092 23 L CA 1.780 56.602 54.840 -0.029 0.000 0.759 23 L CB -0.636 41.367 42.059 -0.094 0.000 0.903 23 L HN 0.440 nan 8.230 nan 0.000 0.435 24 Y N 0.021 120.388 120.300 0.111 0.000 2.165 24 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 24 Y C 2.297 178.214 175.900 0.028 0.000 1.155 24 Y CA 1.789 59.962 58.100 0.121 0.000 1.164 24 Y CB -0.202 38.332 38.460 0.124 0.000 0.978 24 Y HN -0.131 nan 8.280 nan 0.000 0.513 25 V N 0.313 120.211 119.914 -0.025 0.000 2.649 25 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 25 V C 2.343 178.252 176.094 -0.309 0.000 1.054 25 V CA 1.877 64.064 62.300 -0.188 0.000 1.073 25 V CB -0.446 31.346 31.823 -0.052 0.000 0.699 25 V HN 0.296 nan 8.190 nan 0.000 0.463 26 K N 0.087 120.293 120.400 -0.324 0.000 2.057 26 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 26 K C 2.077 178.158 176.600 -0.865 0.000 1.050 26 K CA 1.381 57.324 56.287 -0.573 0.000 0.935 26 K CB -0.138 32.047 32.500 -0.525 0.000 0.715 26 K HN 0.370 nan 8.250 nan 0.000 0.439 27 L N -0.033 120.836 121.223 -0.590 0.000 2.141 27 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 27 L C 2.500 179.052 176.870 -0.531 0.000 1.094 27 L CA 0.850 55.381 54.840 -0.516 0.000 0.763 27 L CB -0.487 41.473 42.059 -0.166 0.000 0.908 27 L HN 0.343 nan 8.230 nan 0.000 0.437 28 H N -0.407 118.201 119.070 -0.770 0.000 2.357 28 H HA -0.137 4.419 4.556 -0.001 0.000 0.301 28 H C 2.112 176.690 175.328 -1.249 0.000 1.082 28 H CA 1.346 56.619 56.048 -1.292 0.000 1.342 28 H CB -0.002 28.708 29.762 -1.753 0.000 1.389 28 H HN 0.358 nan 8.280 nan 0.000 0.511 29 N N 1.141 119.458 118.700 -0.638 0.000 2.036 29 N HA -0.174 4.566 4.740 -0.001 0.000 0.195 29 N C 1.984 177.505 175.510 0.018 0.000 1.037 29 N CA 1.277 54.219 53.050 -0.180 0.000 0.855 29 N CB -0.515 37.837 38.487 -0.225 0.000 1.033 29 N HN 0.296 nan 8.380 nan 0.000 0.423 30 F N -0.257 119.467 119.950 -0.377 0.000 2.186 30 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 30 F C 2.637 178.304 175.800 -0.221 0.000 1.090 30 F CA 0.758 58.438 58.000 -0.534 0.000 1.307 30 F CB -0.428 37.725 39.000 -1.413 0.000 1.019 30 F HN 0.260 nan 8.300 nan 0.000 0.489 31 H N -0.309 118.701 119.070 -0.100 0.000 2.352 31 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 31 H C 1.949 177.486 175.328 0.349 0.000 1.097 31 H CA 2.327 58.436 56.048 0.101 0.000 1.311 31 H CB -0.286 29.366 29.762 -0.183 0.000 1.377 31 H HN 0.134 nan 8.280 nan 0.000 0.504 32 W N 0.441 121.907 121.300 0.276 0.000 2.441 32 W HA 0.044 4.704 4.660 -0.000 0.000 0.302 32 W C 1.665 178.299 176.519 0.192 0.000 1.191 32 W CA 0.496 57.969 57.345 0.214 0.000 1.327 32 W CB -0.752 28.822 29.460 0.189 0.000 1.128 32 W HN 0.312 nan 8.180 nan 0.000 0.522 33 N N 0.168 119.115 118.700 0.413 0.000 2.353 33 N HA -0.026 4.714 4.740 -0.001 0.000 0.185 33 N C 0.619 176.266 175.510 0.229 0.000 1.098 33 N CA 0.144 53.360 53.050 0.277 0.000 0.872 33 N CB 0.339 38.966 38.487 0.233 0.000 0.970 33 N HN -0.165 nan 8.380 nan 0.000 0.467 34 V N 2.577 122.654 119.914 0.272 0.000 2.872 34 V HA 0.041 4.160 4.120 -0.001 0.000 0.307 34 V C -0.085 176.212 176.094 0.337 0.000 1.072 34 V CA 0.042 62.492 62.300 0.249 0.000 1.148 34 V CB 0.537 32.532 31.823 0.287 0.000 0.954 34 V HN 0.536 nan 8.190 nan 0.000 0.490 35 N N 3.397 122.235 118.700 0.230 0.000 3.039 35 N HA 0.835 5.575 4.740 -0.001 0.000 0.257 35 N C -0.434 175.148 175.510 0.121 0.000 1.497 35 N CA 0.110 53.261 53.050 0.169 0.000 0.861 35 N CB 1.344 39.847 38.487 0.026 0.000 1.479 35 N HN 1.525 nan 8.380 nan 0.000 0.547 36 G N -1.480 107.356 108.800 0.060 0.000 2.592 36 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.684 36 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.684 36 G C -2.298 172.656 174.900 0.090 0.000 1.291 36 G CA -0.307 44.830 45.100 0.061 0.000 0.891 36 G HN 0.604 nan 8.290 nan 0.000 0.544 37 P HA -0.014 nan 4.420 nan 0.000 0.221 37 P C 1.086 178.477 177.300 0.152 0.000 1.145 37 P CA 1.510 64.675 63.100 0.109 0.000 0.795 37 P CB -0.083 31.663 31.700 0.076 0.000 0.775 38 N N -2.023 116.767 118.700 0.150 0.000 2.276 38 N HA 0.110 4.849 4.740 -0.001 0.000 0.212 38 N C 0.829 176.389 175.510 0.083 0.000 1.127 38 N CA -0.323 52.822 53.050 0.158 0.000 0.834 38 N CB -0.633 38.002 38.487 0.246 0.000 1.014 38 N HN 0.005 nan 8.380 nan 0.000 0.491 39 F N 0.778 120.691 119.950 -0.062 0.000 2.065 39 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 39 F C 1.335 177.011 175.800 -0.206 0.000 1.112 39 F CA 1.741 59.618 58.000 -0.204 0.000 1.212 39 F CB -0.306 38.428 39.000 -0.443 0.000 0.975 39 F HN 0.025 nan 8.300 nan 0.000 0.476 40 F N 0.151 120.061 119.950 -0.066 0.000 2.134 40 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 40 F C 2.532 178.234 175.800 -0.164 0.000 1.097 40 F CA 1.767 59.685 58.000 -0.137 0.000 1.264 40 F CB -1.249 37.797 39.000 0.076 0.000 1.001 40 F HN -0.084 nan 8.300 nan 0.000 0.479 41 T N 0.664 115.242 114.554 0.039 0.000 2.737 41 T HA -0.128 4.222 4.350 -0.001 0.000 0.265 41 T C 2.114 176.660 174.700 -0.257 0.000 1.038 41 T CA 1.212 63.275 62.100 -0.062 0.000 1.144 41 T CB -0.466 68.395 68.868 -0.010 0.000 0.866 41 T HN 0.158 nan 8.240 nan 0.000 0.434 42 L N -0.042 120.965 121.223 -0.359 0.000 2.109 42 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 42 L C 2.569 179.108 176.870 -0.552 0.000 1.086 42 L CA 1.334 55.781 54.840 -0.655 0.000 0.760 42 L CB -0.605 41.116 42.059 -0.562 0.000 0.910 42 L HN 0.333 nan 8.230 nan 0.000 0.437 43 H N 0.417 119.168 119.070 -0.532 0.000 2.352 43 H HA -0.250 4.305 4.556 -0.000 0.000 0.299 43 H C 2.216 177.468 175.328 -0.127 0.000 1.097 43 H CA 2.248 58.027 56.048 -0.449 0.000 1.311 43 H CB 0.148 29.320 29.762 -0.983 0.000 1.377 43 H HN 0.350 nan 8.280 nan 0.000 0.504 44 E N -0.280 119.807 120.200 -0.188 0.000 2.072 44 E HA -0.195 4.154 4.350 -0.001 0.000 0.190 44 E C 2.154 178.598 176.600 -0.259 0.000 0.982 44 E CA 0.983 57.279 56.400 -0.173 0.000 0.803 44 E CB -0.014 29.634 29.700 -0.087 0.000 0.755 44 E HN 0.264 nan 8.360 nan 0.000 0.453 45 K N 0.335 120.520 120.400 -0.357 0.000 2.032 45 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 45 K C 1.773 178.156 176.600 -0.361 0.000 1.048 45 K CA 1.788 57.824 56.287 -0.418 0.000 0.927 45 K CB -0.494 31.626 32.500 -0.633 0.000 0.712 45 K HN 0.194 nan 8.250 nan 0.000 0.441 46 F N 0.638 120.449 119.950 -0.231 0.000 2.216 46 F HA -0.148 4.379 4.527 -0.001 0.000 0.300 46 F C 2.416 177.902 175.800 -0.523 0.000 1.085 46 F CA 1.096 58.956 58.000 -0.233 0.000 1.326 46 F CB -0.109 38.848 39.000 -0.072 0.000 1.027 46 F HN 0.312 nan 8.300 nan 0.000 0.497 47 E N 1.030 120.894 120.200 -0.561 0.000 2.072 47 E HA -0.256 4.094 4.350 -0.001 0.000 0.191 47 E C 2.122 178.094 176.600 -1.047 0.000 0.985 47 E CA 1.194 56.739 56.400 -1.426 0.000 0.801 47 E CB -0.222 28.916 29.700 -0.936 0.000 0.750 47 E HN 0.508 nan 8.360 nan 0.000 0.452 48 E N 0.524 120.412 120.200 -0.520 0.000 2.058 48 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 48 E C 2.245 178.694 176.600 -0.251 0.000 0.997 48 E CA 1.325 57.537 56.400 -0.313 0.000 0.801 48 E CB -0.095 29.492 29.700 -0.188 0.000 0.746 48 E HN 0.373 nan 8.360 nan 0.000 0.450 49 L N 0.373 121.468 121.223 -0.213 0.000 2.056 49 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 49 L C 2.724 179.625 176.870 0.052 0.000 1.078 49 L CA 1.307 56.127 54.840 -0.033 0.000 0.749 49 L CB -0.730 41.374 42.059 0.074 0.000 0.901 49 L HN 0.357 nan 8.230 nan 0.000 0.433 50 Y N -1.334 118.905 120.300 -0.100 0.000 2.373 50 Y HA -0.050 4.500 4.550 -0.001 0.000 0.293 50 Y C 2.370 178.276 175.900 0.009 0.000 1.129 50 Y CA 0.843 58.875 58.100 -0.113 0.000 1.226 50 Y CB -1.833 36.287 38.460 -0.568 0.000 1.000 50 Y HN -0.086 nan 8.280 nan 0.000 0.549 51 T N 0.674 115.217 114.554 -0.018 0.000 2.777 51 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 51 T C 1.547 176.224 174.700 -0.039 0.000 1.040 51 T CA 1.776 63.897 62.100 0.034 0.000 1.141 51 T CB -0.176 68.610 68.868 -0.137 0.000 0.868 51 T HN 0.519 nan 8.240 nan 0.000 0.444 52 E N 0.857 120.985 120.200 -0.119 0.000 2.106 52 E HA -0.028 4.322 4.350 -0.001 0.000 0.192 52 E C 2.566 178.833 176.600 -0.554 0.000 0.984 52 E CA 0.813 57.013 56.400 -0.333 0.000 0.806 52 E CB -0.180 29.392 29.700 -0.215 0.000 0.750 52 E HN 0.458 nan 8.360 nan 0.000 0.458 53 A N 0.945 123.699 122.820 -0.111 0.000 1.883 53 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 53 A C 2.270 179.865 177.584 0.019 0.000 1.186 53 A CA 1.911 54.009 52.037 0.102 0.000 0.624 53 A CB -0.770 18.604 19.000 0.624 0.000 0.822 53 A HN 0.242 nan 8.150 nan 0.000 0.444 54 S N -0.702 115.055 115.700 0.096 0.000 2.383 54 S HA -0.069 4.400 4.470 -0.001 0.000 0.229 54 S C 1.981 176.497 174.600 -0.140 0.000 1.030 54 S CA 1.842 60.014 58.200 -0.046 0.000 1.002 54 S CB -0.646 62.582 63.200 0.045 0.000 0.829 54 S HN 0.727 nan 8.310 nan 0.000 0.467 55 G N 0.470 109.129 108.800 -0.236 0.000 2.403 55 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.216 55 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.216 55 G C 1.317 176.049 174.900 -0.281 0.000 1.154 55 G CA 0.707 45.644 45.100 -0.272 0.000 0.784 55 G HN 0.585 nan 8.290 nan 0.000 0.538 56 H N 0.654 119.523 119.070 -0.334 0.000 2.357 56 H HA 0.008 4.564 4.556 -0.001 0.000 0.301 56 H C 2.752 177.932 175.328 -0.247 0.000 1.082 56 H CA 0.742 56.515 56.048 -0.458 0.000 1.342 56 H CB -0.282 28.801 29.762 -1.133 0.000 1.389 56 H HN 0.182 nan 8.280 nan 0.000 0.511 57 I N 0.989 121.540 120.570 -0.031 0.000 2.118 57 I HA -0.268 3.902 4.170 -0.001 0.000 0.241 57 I C 2.253 178.364 176.117 -0.011 0.000 1.070 57 I CA 1.602 62.919 61.300 0.029 0.000 1.327 57 I CB -0.903 37.096 38.000 -0.002 0.000 1.034 57 I HN 0.170 nan 8.210 nan 0.000 0.405 58 D N 0.505 120.875 120.400 -0.049 0.000 2.097 58 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 58 D C 2.244 178.525 176.300 -0.032 0.000 0.984 58 D CA 2.133 56.106 54.000 -0.044 0.000 0.826 58 D CB 0.098 40.862 40.800 -0.059 0.000 0.973 58 D HN 0.425 nan 8.370 nan 0.000 0.460 59 T N -1.361 113.170 114.554 -0.038 0.000 2.746 59 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 59 T C 2.316 177.010 174.700 -0.011 0.000 1.039 59 T CA 0.964 63.049 62.100 -0.026 0.000 1.142 59 T CB -0.744 68.108 68.868 -0.026 0.000 0.866 59 T HN 0.148 nan 8.240 nan 0.000 0.444 60 L N 1.180 122.401 121.223 -0.003 0.000 2.017 60 L HA 0.009 4.349 4.340 -0.001 0.000 0.208 60 L C 3.409 180.290 176.870 0.018 0.000 1.073 60 L CA 1.414 56.264 54.840 0.016 0.000 0.745 60 L CB -0.866 41.222 42.059 0.050 0.000 0.894 60 L HN 0.405 nan 8.230 nan 0.000 0.432 61 A N -0.228 122.602 122.820 0.016 0.000 1.902 61 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 61 A C 2.142 179.728 177.584 0.003 0.000 1.181 61 A CA 1.735 53.779 52.037 0.012 0.000 0.623 61 A CB -0.455 18.548 19.000 0.006 0.000 0.818 61 A HN 0.470 nan 8.150 nan 0.000 0.443 62 E N -1.205 118.993 120.200 -0.003 0.000 2.208 62 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 62 E C 2.192 178.790 176.600 -0.003 0.000 0.988 62 E CA 0.815 57.212 56.400 -0.006 0.000 0.828 62 E CB -0.039 29.654 29.700 -0.011 0.000 0.763 62 E HN 0.450 nan 8.360 nan 0.000 0.478 63 R N 0.821 121.320 120.500 -0.001 0.000 2.090 63 R HA -0.075 4.265 4.340 -0.001 0.000 0.228 63 R C 1.983 178.285 176.300 0.003 0.000 1.110 63 R CA 0.881 56.981 56.100 -0.000 0.000 0.973 63 R CB -0.632 29.669 30.300 0.001 0.000 0.869 63 R HN -0.009 nan 8.270 nan 0.000 0.440 64 V N 0.883 120.801 119.914 0.006 0.000 2.287 64 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 64 V C 2.298 178.394 176.094 0.004 0.000 1.053 64 V CA 2.007 64.311 62.300 0.007 0.000 1.027 64 V CB -0.465 31.364 31.823 0.011 0.000 0.646 64 V HN 0.291 nan 8.190 nan 0.000 0.447 65 L N -0.253 120.971 121.223 0.002 0.000 2.083 65 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 65 L C 2.535 179.405 176.870 -0.000 0.000 1.083 65 L CA 1.659 56.499 54.840 0.000 0.000 0.752 65 L CB -0.606 41.452 42.059 -0.002 0.000 0.899 65 L HN 0.276 nan 8.230 nan 0.000 0.433 66 S N 0.187 115.886 115.700 -0.001 0.000 2.442 66 S HA -0.063 4.407 4.470 -0.001 0.000 0.236 66 S C 1.608 176.208 174.600 -0.001 0.000 1.007 66 S CA 1.158 59.357 58.200 -0.002 0.000 0.965 66 S CB -0.235 62.963 63.200 -0.003 0.000 0.773 66 S HN 0.561 nan 8.310 nan 0.000 0.504 67 I N -2.838 117.732 120.570 0.001 0.000 3.941 67 I HA 0.541 4.711 4.170 -0.001 0.000 0.335 67 I C 1.088 177.206 176.117 0.001 0.000 1.402 67 I CA 0.134 61.435 61.300 0.001 0.000 1.112 67 I CB -0.033 37.968 38.000 0.002 0.000 1.043 67 I HN 0.199 nan 8.210 nan 0.000 0.395 68 G N 0.868 109.668 108.800 0.001 0.000 2.157 68 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.239 68 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.239 68 G C 0.425 175.326 174.900 0.002 0.000 0.982 68 G CA -0.254 44.847 45.100 0.001 0.000 0.650 68 G HN 0.836 nan 8.290 nan 0.000 0.527 69 G N -0.758 108.044 108.800 0.003 0.000 2.613 69 G HA2 0.641 4.601 3.960 -0.001 0.000 0.303 69 G HA3 0.641 4.601 3.960 -0.001 0.000 0.303 69 G C -0.308 174.595 174.900 0.004 0.000 1.312 69 G CA 0.337 45.440 45.100 0.004 0.000 1.036 69 G HN 0.789 nan 8.290 nan 0.000 0.513 70 S N 1.677 117.380 115.700 0.005 0.000 2.552 70 S HA 0.559 5.029 4.470 -0.001 0.000 0.314 70 S C -2.436 172.168 174.600 0.007 0.000 1.099 70 S CA -0.732 57.470 58.200 0.004 0.000 1.070 70 S CB 2.176 65.379 63.200 0.004 0.000 0.998 70 S HN 0.543 nan 8.310 nan 0.000 0.474 71 P HA 0.266 nan 4.420 nan 0.000 0.275 71 P C -0.588 176.719 177.300 0.011 0.000 1.228 71 P CA -0.405 62.702 63.100 0.011 0.000 0.786 71 P CB 0.641 32.347 31.700 0.009 0.000 0.927 72 I N 1.889 122.469 120.570 0.017 0.000 2.598 72 I HA 0.105 4.274 4.170 -0.001 0.000 0.284 72 I C 0.994 177.120 176.117 0.014 0.000 1.140 72 I CA 0.448 61.758 61.300 0.016 0.000 1.420 72 I CB 0.434 38.447 38.000 0.021 0.000 1.387 72 I HN 0.452 nan 8.210 nan 0.000 0.553 73 A N 4.877 127.701 122.820 0.008 0.000 2.843 73 A HA 0.444 4.764 4.320 -0.001 0.000 0.248 73 A C -0.026 177.559 177.584 0.001 0.000 0.904 73 A CA -0.240 51.798 52.037 0.003 0.000 1.091 73 A CB 0.183 19.182 19.000 -0.001 0.000 1.208 73 A HN 0.677 nan 8.150 nan 0.000 0.476 74 T N -3.294 111.263 114.554 0.005 0.000 2.853 74 T HA 0.539 4.889 4.350 -0.001 0.000 0.311 74 T C 0.701 175.405 174.700 0.008 0.000 1.307 74 T CA -0.648 61.455 62.100 0.004 0.000 1.019 74 T CB 0.757 69.627 68.868 0.004 0.000 1.264 74 T HN 0.009 nan 8.240 nan 0.000 0.497 75 L N 1.089 122.317 121.223 0.008 0.000 2.109 75 L HA 0.099 4.439 4.340 -0.001 0.000 0.207 75 L C 3.166 180.041 176.870 0.008 0.000 1.086 75 L CA 1.458 56.305 54.840 0.011 0.000 0.760 75 L CB -1.035 41.031 42.059 0.012 0.000 0.910 75 L HN 0.947 nan 8.230 nan 0.000 0.437 76 A N 0.607 123.431 122.820 0.006 0.000 1.883 76 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 76 A C 2.544 180.130 177.584 0.004 0.000 1.186 76 A CA 1.915 53.955 52.037 0.004 0.000 0.624 76 A CB -0.661 18.341 19.000 0.003 0.000 0.822 76 A HN 0.388 nan 8.150 nan 0.000 0.444 77 A N -0.898 121.925 122.820 0.005 0.000 1.969 77 A HA 0.003 4.323 4.320 -0.001 0.000 0.218 77 A C 2.416 180.005 177.584 0.007 0.000 1.169 77 A CA 1.886 53.927 52.037 0.006 0.000 0.635 77 A CB -0.709 18.295 19.000 0.007 0.000 0.810 77 A HN 0.443 nan 8.150 nan 0.000 0.445 78 S N -0.080 115.626 115.700 0.010 0.000 2.356 78 S HA -0.080 4.389 4.470 -0.001 0.000 0.223 78 S C 1.831 176.433 174.600 0.003 0.000 1.032 78 S CA 1.364 59.571 58.200 0.012 0.000 1.005 78 S CB -0.433 62.778 63.200 0.020 0.000 0.867 78 S HN 0.519 nan 8.310 nan 0.000 0.449 79 L N 1.017 122.241 121.223 0.002 0.000 2.083 79 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 79 L C 2.674 179.541 176.870 -0.005 0.000 1.083 79 L CA 1.460 56.298 54.840 -0.004 0.000 0.752 79 L CB -0.419 41.639 42.059 -0.002 0.000 0.899 79 L HN 0.368 nan 8.230 nan 0.000 0.433 80 E N -0.098 120.101 120.200 -0.002 0.000 2.072 80 E HA -0.217 4.132 4.350 -0.001 0.000 0.191 80 E C 1.939 178.537 176.600 -0.002 0.000 0.985 80 E CA 1.216 57.615 56.400 -0.001 0.000 0.801 80 E CB 0.239 29.939 29.700 0.001 0.000 0.750 80 E HN 0.318 nan 8.360 nan 0.000 0.452 81 E N 0.078 120.277 120.200 -0.001 0.000 2.340 81 E HA 0.164 4.514 4.350 -0.001 0.000 0.194 81 E C 0.225 176.820 176.600 -0.008 0.000 0.996 81 E CA 0.518 56.917 56.400 -0.001 0.000 0.869 81 E CB 0.201 29.903 29.700 0.004 0.000 0.835 81 E HN 0.277 nan 8.360 nan 0.000 0.493 82 A N 1.601 124.413 122.820 -0.013 0.000 2.498 82 A HA 0.145 4.465 4.320 -0.001 0.000 0.239 82 A C 1.307 178.871 177.584 -0.033 0.000 1.068 82 A CA 0.503 52.522 52.037 -0.029 0.000 0.766 82 A CB 0.284 19.261 19.000 -0.037 0.000 1.003 82 A HN 0.160 nan 8.150 nan 0.000 0.497 83 S N 1.612 117.286 115.700 -0.044 0.000 2.517 83 S HA 0.213 4.683 4.470 -0.001 0.000 0.214 83 S C 0.514 175.085 174.600 -0.048 0.000 0.991 83 S CA -0.115 58.062 58.200 -0.037 0.000 0.906 83 S CB -0.150 63.031 63.200 -0.033 0.000 0.789 83 S HN 0.554 nan 8.310 nan 0.000 0.513 84 I N 3.087 123.614 120.570 -0.071 0.000 2.441 84 I HA 0.302 4.472 4.170 -0.001 0.000 0.287 84 I C 0.078 176.155 176.117 -0.067 0.000 1.049 84 I CA -0.522 60.728 61.300 -0.084 0.000 1.381 84 I CB 0.737 38.654 38.000 -0.138 0.000 1.409 84 I HN 0.052 nan 8.210 nan 0.000 0.523 85 K N 5.660 126.027 120.400 -0.055 0.000 2.090 85 K HA 0.379 4.699 4.320 -0.001 0.000 0.250 85 K C 0.079 176.642 176.600 -0.061 0.000 1.004 85 K CA -0.553 55.708 56.287 -0.043 0.000 0.919 85 K CB 0.978 33.464 32.500 -0.023 0.000 1.045 85 K HN 0.484 nan 8.250 nan 0.000 0.471 86 E N 0.351 120.520 120.200 -0.052 0.000 2.314 86 E HA 0.340 4.690 4.350 -0.001 0.000 0.262 86 E C -0.271 176.298 176.600 -0.053 0.000 1.093 86 E CA -0.679 55.678 56.400 -0.072 0.000 0.908 86 E CB 1.017 30.688 29.700 -0.049 0.000 1.091 86 E HN 0.604 nan 8.360 nan 0.000 0.425 87 A N 0.673 123.443 122.820 -0.083 0.000 2.448 87 A HA 0.041 4.361 4.320 -0.001 0.000 0.239 87 A C 1.250 178.864 177.584 0.049 0.000 1.080 87 A CA 0.397 52.443 52.037 0.014 0.000 0.779 87 A CB 0.097 19.096 19.000 -0.001 0.000 1.026 87 A HN 0.769 nan 8.150 nan 0.000 0.499 88 T N -1.872 112.734 114.554 0.086 0.000 3.035 88 T HA 0.385 4.735 4.350 -0.001 0.000 0.259 88 T C 1.428 176.166 174.700 0.062 0.000 1.078 88 T CA 1.266 63.400 62.100 0.058 0.000 1.132 88 T CB -0.031 68.866 68.868 0.048 0.000 0.900 88 T HN 2.432 nan 8.240 nan 0.000 0.480 89 G N 0.297 109.153 108.800 0.094 0.000 2.238 89 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.217 89 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.217 89 G C 0.853 175.798 174.900 0.075 0.000 0.996 89 G CA -0.116 45.038 45.100 0.091 0.000 0.632 89 G HN 1.119 nan 8.290 nan 0.000 0.503 90 G N 0.205 109.038 108.800 0.055 0.000 3.651 90 G HA2 0.520 4.479 3.960 -0.001 0.000 0.279 90 G HA3 0.520 4.479 3.960 -0.001 0.000 0.279 90 G C 0.142 175.049 174.900 0.012 0.000 1.024 90 G CA 0.265 45.384 45.100 0.033 0.000 0.813 90 G HN 0.445 nan 8.290 nan 0.000 0.518 91 E N 1.385 121.586 120.200 0.002 0.000 2.384 91 E HA 0.344 4.693 4.350 -0.001 0.000 0.266 91 E C 0.875 177.425 176.600 -0.084 0.000 1.012 91 E CA -0.004 56.353 56.400 -0.071 0.000 0.901 91 E CB 1.012 30.596 29.700 -0.192 0.000 0.967 91 E HN 0.322 nan 8.360 nan 0.000 0.435 92 S N 1.670 117.326 115.700 -0.074 0.000 2.645 92 S HA 0.439 4.909 4.470 -0.001 0.000 0.266 92 S C 1.237 175.794 174.600 -0.070 0.000 1.258 92 S CA -0.330 57.843 58.200 -0.044 0.000 0.990 92 S CB 1.419 64.607 63.200 -0.021 0.000 0.967 92 S HN 0.566 nan 8.310 nan 0.000 0.556 93 A N 1.434 124.248 122.820 -0.011 0.000 1.892 93 A HA 0.047 4.367 4.320 -0.001 0.000 0.218 93 A C 2.419 180.013 177.584 0.017 0.000 1.188 93 A CA 2.151 54.200 52.037 0.019 0.000 0.631 93 A CB -1.787 17.266 19.000 0.089 0.000 0.822 93 A HN 1.392 nan 8.150 nan 0.000 0.447 94 A N -0.381 122.469 122.820 0.049 0.000 1.933 94 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 94 A C 1.895 179.476 177.584 -0.006 0.000 1.175 94 A CA 1.612 53.695 52.037 0.076 0.000 0.628 94 A CB -0.521 18.516 19.000 0.062 0.000 0.814 94 A HN 0.659 nan 8.150 nan 0.000 0.444 95 E N -0.661 119.500 120.200 -0.064 0.000 2.204 95 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 95 E C 2.012 178.473 176.600 -0.232 0.000 0.989 95 E CA 1.110 57.446 56.400 -0.107 0.000 0.824 95 E CB -0.251 29.392 29.700 -0.094 0.000 0.756 95 E HN 0.670 nan 8.360 nan 0.000 0.477 96 M N 0.240 119.601 119.600 -0.398 0.000 2.099 96 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 96 M C 2.426 178.512 176.300 -0.356 0.000 1.067 96 M CA 1.176 55.949 55.300 -0.877 0.000 1.124 96 M CB -0.182 31.779 32.600 -1.065 0.000 1.353 96 M HN 0.011 nan 8.290 nan 0.000 0.410 97 V N -0.608 119.245 119.914 -0.101 0.000 2.295 97 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 97 V C 2.453 178.520 176.094 -0.045 0.000 1.049 97 V CA 2.191 64.469 62.300 -0.037 0.000 1.024 97 V CB -0.843 30.937 31.823 -0.073 0.000 0.648 97 V HN 0.508 nan 8.190 nan 0.000 0.447 98 S N -0.698 114.982 115.700 -0.033 0.000 2.383 98 S HA -0.232 4.238 4.470 -0.001 0.000 0.229 98 S C 2.317 176.899 174.600 -0.030 0.000 1.030 98 S CA 2.016 60.206 58.200 -0.016 0.000 1.002 98 S CB -0.382 62.813 63.200 -0.007 0.000 0.829 98 S HN 0.618 nan 8.310 nan 0.000 0.467 99 S N 0.035 115.706 115.700 -0.048 0.000 2.368 99 S HA -0.050 4.420 4.470 -0.001 0.000 0.224 99 S C 1.800 176.385 174.600 -0.024 0.000 1.029 99 S CA 1.416 59.616 58.200 -0.000 0.000 0.988 99 S CB -0.428 62.818 63.200 0.076 0.000 0.838 99 S HN 0.397 nan 8.310 nan 0.000 0.462 100 V N 1.450 121.322 119.914 -0.070 0.000 2.427 100 V HA -0.087 4.033 4.120 -0.001 0.000 0.248 100 V C 2.473 178.335 176.094 -0.387 0.000 1.051 100 V CA 1.552 63.660 62.300 -0.320 0.000 1.048 100 V CB -0.650 30.953 31.823 -0.367 0.000 0.666 100 V HN 0.407 nan 8.190 nan 0.000 0.456 101 V N 0.761 120.576 119.914 -0.166 0.000 2.295 101 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 101 V C 2.376 178.484 176.094 0.024 0.000 1.049 101 V CA 2.187 64.465 62.300 -0.036 0.000 1.024 101 V CB -0.812 31.020 31.823 0.016 0.000 0.648 101 V HN 0.572 nan 8.190 nan 0.000 0.447 102 N N 0.349 119.051 118.700 0.003 0.000 2.084 102 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 102 N C 1.558 177.091 175.510 0.038 0.000 1.030 102 N CA 1.736 54.801 53.050 0.026 0.000 0.849 102 N CB -0.536 37.958 38.487 0.012 0.000 1.012 102 N HN 0.474 nan 8.380 nan 0.000 0.423 103 D N 0.304 120.709 120.400 0.008 0.000 2.097 103 D HA -0.069 4.570 4.640 -0.001 0.000 0.195 103 D C 1.976 178.387 176.300 0.184 0.000 0.989 103 D CA 0.733 54.752 54.000 0.032 0.000 0.827 103 D CB -0.575 40.201 40.800 -0.040 0.000 0.966 103 D HN 0.307 nan 8.370 nan 0.000 0.456 104 F N 0.582 120.528 119.950 -0.008 0.000 2.171 104 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 104 F C 2.455 178.281 175.800 0.043 0.000 1.090 104 F CA 0.135 58.156 58.000 0.035 0.000 1.293 104 F CB -0.021 39.040 39.000 0.103 0.000 1.013 104 F HN -0.142 nan 8.300 nan 0.000 0.486 105 V N -0.064 119.992 119.914 0.238 0.000 2.407 105 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 105 V C 1.847 177.998 176.094 0.095 0.000 1.055 105 V CA 2.151 64.538 62.300 0.145 0.000 1.049 105 V CB -0.530 31.359 31.823 0.110 0.000 0.662 105 V HN 0.267 nan 8.190 nan 0.000 0.455 106 D N 0.111 120.558 120.400 0.079 0.000 2.097 106 D HA -0.134 4.506 4.640 -0.001 0.000 0.195 106 D C 2.072 178.390 176.300 0.030 0.000 0.989 106 D CA 1.338 55.363 54.000 0.041 0.000 0.827 106 D CB -0.177 40.635 40.800 0.020 0.000 0.966 106 D HN 0.353 nan 8.370 nan 0.000 0.456 107 L N -0.295 120.947 121.223 0.033 0.000 2.083 107 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 107 L C 2.585 179.472 176.870 0.028 0.000 1.083 107 L CA 0.537 55.381 54.840 0.007 0.000 0.752 107 L CB -0.454 41.589 42.059 -0.027 0.000 0.899 107 L HN 0.029 nan 8.230 nan 0.000 0.433 108 V N 0.411 120.354 119.914 0.048 0.000 2.332 108 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 108 V C 2.630 178.744 176.094 0.034 0.000 1.055 108 V CA 2.094 64.419 62.300 0.043 0.000 1.038 108 V CB -1.129 30.732 31.823 0.062 0.000 0.651 108 V HN 0.578 nan 8.190 nan 0.000 0.450 109 G N -0.744 108.077 108.800 0.035 0.000 2.418 109 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 109 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 109 G C 1.456 176.367 174.900 0.019 0.000 1.158 109 G CA 0.792 45.908 45.100 0.026 0.000 0.771 109 G HN 0.573 nan 8.290 nan 0.000 0.545 110 E N 0.028 120.238 120.200 0.016 0.000 2.106 110 E HA 0.001 4.350 4.350 -0.001 0.000 0.192 110 E C 2.555 179.165 176.600 0.016 0.000 0.984 110 E CA 0.317 56.724 56.400 0.012 0.000 0.806 110 E CB -0.149 29.554 29.700 0.005 0.000 0.750 110 E HN 0.378 nan 8.360 nan 0.000 0.458 111 L N 0.958 122.193 121.223 0.020 0.000 2.093 111 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 111 L C 2.345 179.224 176.870 0.014 0.000 1.085 111 L CA 1.197 56.048 54.840 0.019 0.000 0.755 111 L CB -0.235 41.836 42.059 0.019 0.000 0.904 111 L HN 0.039 nan 8.230 nan 0.000 0.435 112 K N -0.497 119.911 120.400 0.014 0.000 2.057 112 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 112 K C 2.042 178.648 176.600 0.010 0.000 1.049 112 K CA 1.198 57.492 56.287 0.012 0.000 0.931 112 K CB -0.246 32.263 32.500 0.014 0.000 0.714 112 K HN 0.083 nan 8.250 nan 0.000 0.440 113 V N 1.387 121.308 119.914 0.011 0.000 2.295 113 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 113 V C 2.350 178.450 176.094 0.009 0.000 1.049 113 V CA 2.069 64.374 62.300 0.010 0.000 1.024 113 V CB -0.649 31.180 31.823 0.010 0.000 0.648 113 V HN 0.373 nan 8.190 nan 0.000 0.447 114 A N -0.100 122.726 122.820 0.011 0.000 1.902 114 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 114 A C 2.352 179.941 177.584 0.009 0.000 1.181 114 A CA 1.909 53.953 52.037 0.011 0.000 0.623 114 A CB -0.496 18.514 19.000 0.016 0.000 0.818 114 A HN 0.520 nan 8.150 nan 0.000 0.443 115 R N -0.676 119.828 120.500 0.008 0.000 2.081 115 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 115 R C 2.030 178.333 176.300 0.004 0.000 1.131 115 R CA 1.623 57.726 56.100 0.005 0.000 0.960 115 R CB -0.450 29.852 30.300 0.004 0.000 0.856 115 R HN 0.713 nan 8.270 nan 0.000 0.436 116 D N 0.020 120.423 120.400 0.005 0.000 2.144 116 D HA -0.131 4.509 4.640 -0.001 0.000 0.199 116 D C 1.671 177.973 176.300 0.004 0.000 0.984 116 D CA 0.971 54.974 54.000 0.004 0.000 0.834 116 D CB 0.207 41.010 40.800 0.005 0.000 0.955 116 D HN -0.044 nan 8.370 nan 0.000 0.465 117 V N 0.481 120.398 119.914 0.005 0.000 2.358 117 V HA -0.141 3.978 4.120 -0.001 0.000 0.246 117 V C 2.522 178.618 176.094 0.004 0.000 1.047 117 V CA 1.612 63.915 62.300 0.005 0.000 1.035 117 V CB -0.760 31.067 31.823 0.006 0.000 0.658 117 V HN 0.366 nan 8.190 nan 0.000 0.452 118 A N -0.227 122.596 122.820 0.005 0.000 1.902 118 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 118 A C 2.020 179.606 177.584 0.002 0.000 1.181 118 A CA 1.911 53.950 52.037 0.004 0.000 0.623 118 A CB -0.596 18.406 19.000 0.004 0.000 0.818 118 A HN 0.518 nan 8.150 nan 0.000 0.443 119 D N -0.441 119.961 120.400 0.002 0.000 2.144 119 D HA -0.062 4.578 4.640 -0.001 0.000 0.199 119 D C 2.203 178.504 176.300 0.001 0.000 0.984 119 D CA 1.776 55.777 54.000 0.001 0.000 0.834 119 D CB -0.341 40.459 40.800 0.001 0.000 0.955 119 D HN 0.661 nan 8.370 nan 0.000 0.465 120 E N 0.581 120.782 120.200 0.002 0.000 2.268 120 E HA 0.087 4.437 4.350 -0.001 0.000 0.195 120 E C 1.839 178.440 176.600 0.002 0.000 0.995 120 E CA 1.168 57.569 56.400 0.002 0.000 0.836 120 E CB -0.511 29.191 29.700 0.002 0.000 0.763 120 E HN 0.316 nan 8.360 nan 0.000 0.491 121 A N 0.403 123.225 122.820 0.002 0.000 2.337 121 A HA 0.298 4.618 4.320 -0.001 0.000 0.227 121 A C 0.532 178.117 177.584 0.001 0.000 1.259 121 A CA 0.669 52.707 52.037 0.002 0.000 0.870 121 A CB -0.048 18.953 19.000 0.002 0.000 0.927 121 A HN 0.258 nan 8.150 nan 0.000 0.497 122 D N 0.041 120.442 120.400 0.001 0.000 2.772 122 D HA -0.153 4.487 4.640 -0.001 0.000 0.233 122 D C -0.401 175.899 176.300 0.000 0.000 1.143 122 D CA 1.465 55.465 54.000 0.000 0.000 0.700 122 D CB -0.867 39.933 40.800 0.000 0.000 1.076 122 D HN 0.584 nan 8.370 nan 0.000 0.430 123 D N 0.251 120.651 120.400 0.000 0.000 2.590 123 D HA 0.185 4.825 4.640 -0.001 0.000 0.280 123 D C 1.200 177.500 176.300 -0.000 0.000 1.197 123 D CA -0.345 53.655 54.000 0.000 0.000 0.967 123 D CB 0.507 41.308 40.800 0.001 0.000 0.987 123 D HN -0.047 nan 8.370 nan 0.000 0.508 124 E N 1.054 121.253 120.200 -0.001 0.000 2.153 124 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 124 E C 1.909 178.507 176.600 -0.003 0.000 0.988 124 E CA 1.119 57.517 56.400 -0.002 0.000 0.811 124 E CB 0.074 29.772 29.700 -0.003 0.000 0.746 124 E HN 0.503 nan 8.360 nan 0.000 0.466 125 A N -0.440 122.378 122.820 -0.003 0.000 1.933 125 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 125 A C 2.373 179.954 177.584 -0.004 0.000 1.175 125 A CA 2.038 54.072 52.037 -0.004 0.000 0.628 125 A CB -0.874 18.124 19.000 -0.004 0.000 0.814 125 A HN 0.282 nan 8.150 nan 0.000 0.444 126 T N 0.051 114.603 114.554 -0.002 0.000 2.737 126 T HA 0.040 4.389 4.350 -0.001 0.000 0.265 126 T C 2.265 176.964 174.700 -0.002 0.000 1.038 126 T CA 1.460 63.559 62.100 -0.001 0.000 1.144 126 T CB -0.435 68.434 68.868 0.002 0.000 0.866 126 T HN 0.591 nan 8.240 nan 0.000 0.434 127 A N 1.521 124.340 122.820 -0.002 0.000 1.908 127 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 127 A C 2.075 179.656 177.584 -0.006 0.000 1.181 127 A CA 2.261 54.297 52.037 -0.002 0.000 0.627 127 A CB -0.913 18.086 19.000 -0.001 0.000 0.818 127 A HN 0.534 nan 8.150 nan 0.000 0.445 128 D N -0.526 119.870 120.400 -0.007 0.000 2.117 128 D HA -0.205 4.434 4.640 -0.001 0.000 0.197 128 D C 2.090 178.382 176.300 -0.013 0.000 0.987 128 D CA 1.880 55.875 54.000 -0.009 0.000 0.829 128 D CB -0.241 40.554 40.800 -0.008 0.000 0.961 128 D HN 0.565 nan 8.370 nan 0.000 0.460 129 M N -0.487 119.105 119.600 -0.013 0.000 2.117 129 M HA -0.118 4.362 4.480 -0.001 0.000 0.262 129 M C 1.744 178.027 176.300 -0.028 0.000 1.065 129 M CA 1.427 56.716 55.300 -0.018 0.000 1.114 129 M CB -0.298 32.293 32.600 -0.015 0.000 1.361 129 M HN 0.045 nan 8.290 nan 0.000 0.408 130 L N 0.353 121.563 121.223 -0.021 0.000 2.083 130 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 130 L C 2.265 179.118 176.870 -0.028 0.000 1.083 130 L CA 1.478 56.304 54.840 -0.023 0.000 0.752 130 L CB -1.030 41.026 42.059 -0.005 0.000 0.899 130 L HN 0.408 nan 8.230 nan 0.000 0.433 131 D N 0.190 120.578 120.400 -0.020 0.000 2.117 131 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 131 D C 2.169 178.453 176.300 -0.025 0.000 0.987 131 D CA 1.359 55.348 54.000 -0.017 0.000 0.829 131 D CB 0.165 40.958 40.800 -0.012 0.000 0.961 131 D HN 0.235 nan 8.370 nan 0.000 0.460 132 A N -0.131 122.672 122.820 -0.029 0.000 1.933 132 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 132 A C 2.168 179.724 177.584 -0.047 0.000 1.175 132 A CA 1.149 53.168 52.037 -0.029 0.000 0.628 132 A CB -0.598 18.389 19.000 -0.022 0.000 0.814 132 A HN 0.267 nan 8.150 nan 0.000 0.444 133 I N -0.100 120.417 120.570 -0.089 0.000 2.202 133 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 133 I C 2.345 178.391 176.117 -0.118 0.000 1.091 133 I CA 1.662 62.847 61.300 -0.191 0.000 1.368 133 I CB -0.661 37.138 38.000 -0.334 0.000 1.058 133 I HN 0.520 nan 8.210 nan 0.000 0.410 134 E N 0.749 120.910 120.200 -0.065 0.000 2.058 134 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 134 E C 2.307 178.896 176.600 -0.019 0.000 0.997 134 E CA 1.515 57.896 56.400 -0.030 0.000 0.801 134 E CB -0.109 29.585 29.700 -0.011 0.000 0.746 134 E HN 0.463 nan 8.360 nan 0.000 0.450 135 A N 0.704 123.512 122.820 -0.020 0.000 1.908 135 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 135 A C 2.413 179.985 177.584 -0.019 0.000 1.181 135 A CA 1.898 53.928 52.037 -0.011 0.000 0.627 135 A CB -1.203 17.788 19.000 -0.015 0.000 0.818 135 A HN 0.469 nan 8.150 nan 0.000 0.445 136 G N -0.316 108.461 108.800 -0.040 0.000 2.418 136 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.217 136 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.217 136 G C 1.541 176.403 174.900 -0.065 0.000 1.158 136 G CA 0.977 46.031 45.100 -0.076 0.000 0.771 136 G HN 0.436 nan 8.290 nan 0.000 0.545 137 L N 0.053 121.256 121.223 -0.032 0.000 2.056 137 L HA -0.042 4.298 4.340 -0.001 0.000 0.207 137 L C 2.852 179.802 176.870 0.134 0.000 1.078 137 L CA 1.180 55.999 54.840 -0.035 0.000 0.749 137 L CB -0.480 41.472 42.059 -0.179 0.000 0.901 137 L HN 0.293 nan 8.230 nan 0.000 0.433 138 E N 0.202 120.459 120.200 0.094 0.000 2.110 138 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 138 E C 2.139 178.857 176.600 0.197 0.000 0.988 138 E CA 1.159 57.642 56.400 0.138 0.000 0.804 138 E CB 0.003 29.755 29.700 0.087 0.000 0.745 138 E HN 0.349 nan 8.360 nan 0.000 0.458 139 K N 0.171 120.658 120.400 0.146 0.000 2.062 139 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 139 K C 2.089 178.829 176.600 0.232 0.000 1.051 139 K CA 1.072 57.493 56.287 0.223 0.000 0.941 139 K CB 0.044 32.589 32.500 0.075 0.000 0.719 139 K HN 0.154 nan 8.250 nan 0.000 0.440 140 H N 0.135 119.330 119.070 0.209 0.000 2.387 140 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 140 H C 2.220 177.665 175.328 0.195 0.000 1.090 140 H CA 1.482 57.650 56.048 0.200 0.000 1.332 140 H CB -0.220 29.774 29.762 0.387 0.000 1.386 140 H HN 0.020 nan 8.280 nan 0.000 0.516 141 V N 0.665 120.820 119.914 0.402 0.000 2.332 141 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 141 V C 2.391 178.630 176.094 0.241 0.000 1.055 141 V CA 1.904 64.386 62.300 0.303 0.000 1.038 141 V CB -0.670 31.328 31.823 0.291 0.000 0.651 141 V HN 0.559 nan 8.190 nan 0.000 0.450 142 W N 0.664 122.043 121.300 0.131 0.000 2.355 142 W HA -0.217 4.443 4.660 -0.000 0.000 0.309 142 W C 2.230 178.811 176.519 0.103 0.000 1.206 142 W CA 1.915 59.317 57.345 0.095 0.000 1.284 142 W CB -0.571 28.930 29.460 0.067 0.000 1.145 142 W HN 0.177 nan 8.180 nan 0.000 0.502 143 M N 0.309 119.488 119.600 -0.701 0.000 2.086 143 M HA -0.210 4.270 4.480 -0.001 0.000 0.261 143 M C 2.278 178.394 176.300 -0.306 0.000 1.067 143 M CA 1.961 56.755 55.300 -0.844 0.000 1.116 143 M CB -0.892 31.314 32.600 -0.657 0.000 1.348 143 M HN 0.080 nan 8.290 nan 0.000 0.407 144 L N -0.388 120.760 121.223 -0.125 0.000 2.093 144 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 144 L C 2.325 179.228 176.870 0.054 0.000 1.085 144 L CA 1.236 56.046 54.840 -0.050 0.000 0.755 144 L CB -0.632 41.398 42.059 -0.048 0.000 0.904 144 L HN 0.349 nan 8.230 nan 0.000 0.435 145 E N 0.134 120.367 120.200 0.055 0.000 2.106 145 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 145 E C 2.331 178.985 176.600 0.090 0.000 0.984 145 E CA 1.017 57.472 56.400 0.092 0.000 0.806 145 E CB -0.088 29.684 29.700 0.121 0.000 0.750 145 E HN 0.488 nan 8.360 nan 0.000 0.458 146 A N 1.096 123.948 122.820 0.052 0.000 1.902 146 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 146 A C 1.967 179.581 177.584 0.050 0.000 1.181 146 A CA 1.126 53.196 52.037 0.054 0.000 0.623 146 A CB -0.801 18.196 19.000 -0.006 0.000 0.818 146 A HN 0.374 nan 8.150 nan 0.000 0.443 147 F N 0.561 120.457 119.950 -0.091 0.000 2.126 147 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 147 F C 1.736 177.507 175.800 -0.049 0.000 1.096 147 F CA 1.824 59.776 58.000 -0.081 0.000 1.255 147 F CB -0.143 38.791 39.000 -0.111 0.000 0.997 147 F HN 0.138 nan 8.300 nan 0.000 0.479 148 L N -0.295 120.993 121.223 0.109 0.000 2.395 148 L HA -0.015 4.325 4.340 -0.001 0.000 0.218 148 L C 1.188 178.029 176.870 -0.047 0.000 1.130 148 L CA 0.232 55.086 54.840 0.023 0.000 0.826 148 L CB -0.646 41.480 42.059 0.112 0.000 0.941 148 L HN 0.115 nan 8.230 nan 0.000 0.451 149 E N 0.000 120.180 120.200 -0.033 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 149 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 149 E CB 0.000 29.705 29.700 0.009 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440