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 2ev5_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPSMEDYIEQ IYMLIEEKGY ARVSDIAEAL AVHPSSVTKM VQKLDKDEYL DATA SEQUENCE IYXXXXGLVL TSKGKKIGKR LVYRHELLEQ FLRIIGVDEE KIYNDVEGIE DATA SEQUENCE HHLSWNSIDR IGDLVQYFEE DDARKKDLKS IQKKTE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.606 174.700 -0.157 0.000 1.109 3 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 3 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 4 P HA -0.051 nan 4.420 nan 0.000 0.215 4 P C 1.721 178.715 177.300 -0.509 0.000 1.153 4 P CA 1.439 64.173 63.100 -0.610 0.000 0.853 4 P CB -0.020 31.340 31.700 -0.566 0.000 0.788 5 S N -1.532 114.041 115.700 -0.213 0.000 2.368 5 S HA -0.171 4.298 4.470 -0.002 0.000 0.225 5 S C 1.899 176.561 174.600 0.103 0.000 1.030 5 S CA 1.337 59.528 58.200 -0.014 0.000 0.999 5 S CB -0.848 62.387 63.200 0.058 0.000 0.844 5 S HN -0.022 nan 8.310 nan 0.000 0.459 6 M N 0.713 120.310 119.600 -0.005 0.000 2.108 6 M HA -0.127 4.352 4.480 -0.002 0.000 0.261 6 M C 2.182 178.477 176.300 -0.008 0.000 1.066 6 M CA 1.614 56.900 55.300 -0.023 0.000 1.107 6 M CB -0.449 32.090 32.600 -0.101 0.000 1.356 6 M HN 0.390 nan 8.290 nan 0.000 0.406 7 E N 0.177 120.353 120.200 -0.040 0.000 2.110 7 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 7 E C 1.533 178.205 176.600 0.119 0.000 0.988 7 E CA 1.021 57.438 56.400 0.028 0.000 0.804 7 E CB -0.060 29.706 29.700 0.111 0.000 0.745 7 E HN 0.441 nan 8.360 nan 0.000 0.458 8 D N -0.341 120.133 120.400 0.124 0.000 2.144 8 D HA -0.121 4.517 4.640 -0.002 0.000 0.200 8 D C 1.602 177.920 176.300 0.030 0.000 0.978 8 D CA 0.931 54.995 54.000 0.106 0.000 0.833 8 D CB -0.126 40.705 40.800 0.052 0.000 0.961 8 D HN 0.216 nan 8.370 nan 0.000 0.470 9 Y N 0.790 121.090 120.300 -0.001 0.000 2.163 9 Y HA -0.050 4.499 4.550 -0.002 0.000 0.288 9 Y C 2.412 178.315 175.900 0.005 0.000 1.136 9 Y CA 0.742 58.843 58.100 0.002 0.000 1.147 9 Y CB -0.233 38.222 38.460 -0.010 0.000 0.987 9 Y HN -0.059 nan 8.280 nan 0.000 0.509 10 I N -0.251 120.400 120.570 0.135 0.000 2.226 10 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 10 I C 2.465 178.642 176.117 0.100 0.000 1.100 10 I CA 1.661 63.005 61.300 0.074 0.000 1.374 10 I CB -0.375 37.596 38.000 -0.048 0.000 1.057 10 I HN 0.273 nan 8.210 nan 0.000 0.413 11 E N 0.791 121.036 120.200 0.075 0.000 2.051 11 E HA -0.331 4.018 4.350 -0.002 0.000 0.192 11 E C 2.188 178.846 176.600 0.096 0.000 0.991 11 E CA 1.532 57.978 56.400 0.076 0.000 0.799 11 E CB 0.013 29.741 29.700 0.047 0.000 0.748 11 E HN 0.319 nan 8.360 nan 0.000 0.449 12 Q N 0.830 120.660 119.800 0.049 0.000 2.084 12 Q HA -0.113 4.225 4.340 -0.002 0.000 0.202 12 Q C 1.996 178.022 176.000 0.043 0.000 0.978 12 Q CA 1.636 57.449 55.803 0.016 0.000 0.844 12 Q CB -0.254 28.449 28.738 -0.059 0.000 0.898 12 Q HN 0.449 nan 8.270 nan 0.000 0.426 13 I N -0.445 120.173 120.570 0.079 0.000 2.226 13 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 13 I C 1.946 178.111 176.117 0.081 0.000 1.100 13 I CA 1.231 62.579 61.300 0.080 0.000 1.374 13 I CB -0.374 37.693 38.000 0.110 0.000 1.057 13 I HN 0.270 nan 8.210 nan 0.000 0.413 14 Y N 1.506 121.816 120.300 0.017 0.000 2.145 14 Y HA -0.292 4.256 4.550 -0.002 0.000 0.286 14 Y C 2.590 178.488 175.900 -0.004 0.000 1.145 14 Y CA 1.814 59.923 58.100 0.017 0.000 1.148 14 Y CB -0.189 38.289 38.460 0.031 0.000 0.981 14 Y HN 0.016 nan 8.280 nan 0.000 0.507 15 M N -0.615 119.053 119.600 0.114 0.000 2.108 15 M HA -0.251 4.228 4.480 -0.002 0.000 0.261 15 M C 2.201 178.445 176.300 -0.094 0.000 1.066 15 M CA 1.761 57.069 55.300 0.014 0.000 1.107 15 M CB -0.596 32.028 32.600 0.039 0.000 1.356 15 M HN 0.316 nan 8.290 nan 0.000 0.406 16 L N 0.065 121.238 121.223 -0.083 0.000 2.046 16 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 16 L C 2.384 179.136 176.870 -0.197 0.000 1.077 16 L CA 1.279 56.042 54.840 -0.127 0.000 0.747 16 L CB -0.498 41.511 42.059 -0.083 0.000 0.896 16 L HN 0.287 nan 8.230 nan 0.000 0.432 17 I N -0.670 119.791 120.570 -0.183 0.000 2.226 17 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 17 I C 2.520 178.489 176.117 -0.247 0.000 1.100 17 I CA 1.298 62.476 61.300 -0.203 0.000 1.374 17 I CB -0.253 37.647 38.000 -0.167 0.000 1.057 17 I HN 0.287 nan 8.210 nan 0.000 0.413 18 E N 0.279 120.293 120.200 -0.310 0.000 2.150 18 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 18 E C 2.054 178.547 176.600 -0.179 0.000 0.985 18 E CA 0.985 57.225 56.400 -0.267 0.000 0.814 18 E CB 0.099 29.610 29.700 -0.315 0.000 0.752 18 E HN 0.474 nan 8.360 nan 0.000 0.466 19 E N 0.707 120.801 120.200 -0.177 0.000 2.033 19 E HA -0.129 4.220 4.350 -0.002 0.000 0.189 19 E C 1.637 178.118 176.600 -0.198 0.000 0.979 19 E CA 0.848 57.156 56.400 -0.153 0.000 0.802 19 E CB 0.246 29.866 29.700 -0.133 0.000 0.763 19 E HN 0.009 nan 8.360 nan 0.000 0.449 20 K N -1.435 118.779 120.400 -0.310 0.000 2.334 20 K HA 0.149 4.468 4.320 -0.002 0.000 0.195 20 K C 1.051 177.335 176.600 -0.527 0.000 1.045 20 K CA 0.576 56.569 56.287 -0.491 0.000 1.004 20 K CB 1.069 33.067 32.500 -0.837 0.000 0.837 20 K HN 0.334 nan 8.250 nan 0.000 0.510 21 G N 1.099 109.674 108.800 -0.375 0.000 2.195 21 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.224 21 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.224 21 G C -0.221 174.640 174.900 -0.065 0.000 0.990 21 G CA 0.404 45.401 45.100 -0.173 0.000 0.639 21 G HN 0.334 nan 8.290 nan 0.000 0.514 22 Y N -2.759 117.514 120.300 -0.045 0.000 2.689 22 Y HA 0.807 5.356 4.550 -0.002 0.000 0.333 22 Y C -0.482 175.395 175.900 -0.039 0.000 1.208 22 Y CA -1.832 56.245 58.100 -0.039 0.000 1.055 22 Y CB 0.805 39.246 38.460 -0.031 0.000 1.304 22 Y HN 1.141 nan 8.280 nan 0.000 0.455 23 A N 2.245 125.187 122.820 0.203 0.000 2.375 23 A HA 0.771 5.090 4.320 -0.002 0.000 0.291 23 A C -1.030 176.633 177.584 0.131 0.000 1.160 23 A CA -0.985 51.123 52.037 0.118 0.000 0.747 23 A CB 0.828 19.853 19.000 0.042 0.000 1.170 23 A HN 0.740 nan 8.150 nan 0.000 0.458 24 R N 1.973 122.564 120.500 0.152 0.000 2.486 24 R HA 0.412 4.751 4.340 -0.002 0.000 0.286 24 R C 0.833 177.163 176.300 0.050 0.000 0.999 24 R CA -0.812 55.336 56.100 0.080 0.000 0.993 24 R CB 1.465 31.820 30.300 0.092 0.000 1.084 24 R HN 0.428 nan 8.270 nan 0.000 0.487 25 V N 1.397 121.326 119.914 0.025 0.000 2.380 25 V HA -0.316 3.803 4.120 -0.002 0.000 0.251 25 V C 2.341 178.471 176.094 0.060 0.000 1.063 25 V CA 2.575 64.904 62.300 0.048 0.000 1.055 25 V CB -0.637 31.218 31.823 0.054 0.000 0.657 25 V HN 0.984 nan 8.190 nan 0.000 0.455 26 S N -0.299 115.431 115.700 0.050 0.000 2.382 26 S HA -0.239 4.229 4.470 -0.002 0.000 0.228 26 S C 1.677 176.300 174.600 0.037 0.000 1.027 26 S CA 1.591 59.818 58.200 0.045 0.000 0.991 26 S CB -0.490 62.734 63.200 0.040 0.000 0.823 26 S HN 0.613 nan 8.310 nan 0.000 0.469 27 D N 1.677 122.103 120.400 0.043 0.000 2.149 27 D HA 0.098 4.737 4.640 -0.002 0.000 0.201 27 D C 1.994 178.298 176.300 0.006 0.000 0.972 27 D CA 0.935 54.952 54.000 0.027 0.000 0.835 27 D CB -0.286 40.538 40.800 0.041 0.000 0.966 27 D HN 0.447 nan 8.370 nan 0.000 0.476 28 I N 1.461 122.042 120.570 0.019 0.000 2.179 28 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 28 I C 2.600 178.700 176.117 -0.028 0.000 1.088 28 I CA 1.031 62.331 61.300 -0.001 0.000 1.357 28 I CB -0.300 37.741 38.000 0.068 0.000 1.051 28 I HN -0.092 nan 8.210 nan 0.000 0.409 29 A N 0.465 123.296 122.820 0.020 0.000 1.883 29 A HA -0.306 4.013 4.320 -0.002 0.000 0.217 29 A C 2.321 179.886 177.584 -0.032 0.000 1.186 29 A CA 2.283 54.327 52.037 0.012 0.000 0.624 29 A CB -0.757 18.271 19.000 0.046 0.000 0.822 29 A HN 0.541 nan 8.150 nan 0.000 0.444 30 E N -0.331 119.856 120.200 -0.022 0.000 2.047 30 E HA -0.079 4.270 4.350 -0.002 0.000 0.191 30 E C 2.117 178.689 176.600 -0.047 0.000 0.987 30 E CA 1.031 57.413 56.400 -0.031 0.000 0.799 30 E CB -0.295 29.394 29.700 -0.018 0.000 0.752 30 E HN 0.514 nan 8.360 nan 0.000 0.449 31 A N 0.788 123.577 122.820 -0.053 0.000 1.972 31 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 31 A C 1.994 179.532 177.584 -0.077 0.000 1.169 31 A CA 1.057 53.057 52.037 -0.061 0.000 0.635 31 A CB -0.357 18.605 19.000 -0.063 0.000 0.810 31 A HN 0.344 nan 8.150 nan 0.000 0.446 32 L N -1.686 119.466 121.223 -0.118 0.000 2.640 32 L HA 0.329 4.668 4.340 -0.002 0.000 0.230 32 L C 1.237 178.042 176.870 -0.109 0.000 1.123 32 L CA 0.243 54.991 54.840 -0.152 0.000 0.900 32 L CB -0.206 41.659 42.059 -0.324 0.000 1.146 32 L HN 0.463 nan 8.230 nan 0.000 0.484 33 A N 0.780 123.547 122.820 -0.089 0.000 2.687 33 A HA -0.133 4.185 4.320 -0.002 0.000 0.299 33 A C 0.308 177.802 177.584 -0.150 0.000 1.497 33 A CA 0.940 52.922 52.037 -0.092 0.000 0.751 33 A CB -2.326 16.636 19.000 -0.063 0.000 1.048 33 A HN 0.364 nan 8.150 nan 0.000 0.464 34 V N -3.543 116.273 119.914 -0.163 0.000 3.158 34 V HA 0.925 5.044 4.120 -0.002 0.000 0.311 34 V C 0.011 175.960 176.094 -0.241 0.000 1.181 34 V CA -0.813 61.325 62.300 -0.269 0.000 1.054 34 V CB 1.366 33.167 31.823 -0.037 0.000 1.085 34 V HN 0.746 nan 8.190 nan 0.000 0.446 35 H N 0.993 120.101 119.070 0.063 0.000 2.511 35 H HA 0.498 5.053 4.556 -0.002 0.000 0.346 35 H C -2.013 173.360 175.328 0.075 0.000 1.128 35 H CA -2.231 53.852 56.048 0.058 0.000 1.342 35 H CB 0.152 29.944 29.762 0.050 0.000 1.470 35 H HN 0.426 nan 8.280 nan 0.000 0.546 36 P HA -0.212 nan 4.420 nan 0.000 0.219 36 P C 1.179 178.566 177.300 0.146 0.000 1.146 36 P CA 1.736 64.923 63.100 0.145 0.000 0.808 36 P CB 0.215 31.979 31.700 0.107 0.000 0.779 37 S N -0.585 115.198 115.700 0.137 0.000 2.383 37 S HA -0.087 4.382 4.470 -0.002 0.000 0.227 37 S C 2.159 176.815 174.600 0.094 0.000 1.026 37 S CA 1.385 59.637 58.200 0.086 0.000 0.981 37 S CB -1.372 61.846 63.200 0.029 0.000 0.818 37 S HN 0.074 nan 8.310 nan 0.000 0.472 38 S N 1.215 117.010 115.700 0.159 0.000 2.406 38 S HA 0.044 4.513 4.470 -0.002 0.000 0.228 38 S C 1.912 176.604 174.600 0.153 0.000 1.020 38 S CA 1.039 59.342 58.200 0.173 0.000 0.965 38 S CB -0.452 62.953 63.200 0.340 0.000 0.798 38 S HN 0.435 nan 8.310 nan 0.000 0.488 39 V N 1.790 121.831 119.914 0.213 0.000 2.307 39 V HA -0.157 3.962 4.120 -0.002 0.000 0.245 39 V C 2.512 178.676 176.094 0.116 0.000 1.045 39 V CA 2.026 64.465 62.300 0.232 0.000 1.024 39 V CB -1.347 30.632 31.823 0.259 0.000 0.651 39 V HN 0.484 nan 8.190 nan 0.000 0.449 40 T N -0.056 114.574 114.554 0.127 0.000 2.684 40 T HA -0.249 4.100 4.350 -0.002 0.000 0.267 40 T C 1.918 176.675 174.700 0.096 0.000 1.036 40 T CA 1.763 63.952 62.100 0.148 0.000 1.148 40 T CB -0.255 68.696 68.868 0.138 0.000 0.863 40 T HN 0.476 nan 8.240 nan 0.000 0.436 41 K N 0.457 120.884 120.400 0.044 0.000 2.032 41 K HA -0.058 4.261 4.320 -0.002 0.000 0.209 41 K C 2.318 178.892 176.600 -0.043 0.000 1.048 41 K CA 1.443 57.733 56.287 0.004 0.000 0.927 41 K CB -0.285 32.212 32.500 -0.005 0.000 0.712 41 K HN 0.169 nan 8.250 nan 0.000 0.441 42 M N 0.985 120.505 119.600 -0.133 0.000 2.159 42 M HA -0.108 4.371 4.480 -0.002 0.000 0.263 42 M C 1.822 178.014 176.300 -0.179 0.000 1.063 42 M CA 1.466 56.585 55.300 -0.301 0.000 1.110 42 M CB -0.101 31.982 32.600 -0.862 0.000 1.374 42 M HN -0.085 nan 8.290 nan 0.000 0.411 43 V N 0.380 120.255 119.914 -0.065 0.000 2.407 43 V HA -0.294 3.824 4.120 -0.002 0.000 0.248 43 V C 2.284 178.449 176.094 0.118 0.000 1.055 43 V CA 1.980 64.311 62.300 0.050 0.000 1.049 43 V CB -0.877 31.011 31.823 0.108 0.000 0.662 43 V HN 0.576 nan 8.190 nan 0.000 0.455 44 Q N -0.309 119.559 119.800 0.112 0.000 2.167 44 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 44 Q C 2.335 178.372 176.000 0.061 0.000 0.970 44 Q CA 1.616 57.476 55.803 0.095 0.000 0.855 44 Q CB -0.184 28.581 28.738 0.045 0.000 0.911 44 Q HN 0.600 nan 8.270 nan 0.000 0.438 45 K N 1.029 121.449 120.400 0.033 0.000 2.057 45 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 45 K C 1.977 178.632 176.600 0.091 0.000 1.050 45 K CA 0.769 57.078 56.287 0.036 0.000 0.935 45 K CB 0.016 32.515 32.500 -0.002 0.000 0.715 45 K HN 0.135 nan 8.250 nan 0.000 0.439 46 L N 1.172 122.458 121.223 0.106 0.000 2.083 46 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 46 L C 2.517 179.510 176.870 0.206 0.000 1.083 46 L CA 1.309 56.287 54.840 0.230 0.000 0.752 46 L CB -0.642 41.514 42.059 0.161 0.000 0.899 46 L HN 0.440 nan 8.230 nan 0.000 0.433 47 D N 0.906 121.390 120.400 0.140 0.000 2.097 47 D HA -0.246 4.393 4.640 -0.002 0.000 0.197 47 D C 2.129 178.468 176.300 0.066 0.000 0.984 47 D CA 1.386 55.456 54.000 0.116 0.000 0.826 47 D CB 0.186 41.072 40.800 0.144 0.000 0.973 47 D HN 0.231 nan 8.370 nan 0.000 0.460 48 K N 0.281 120.715 120.400 0.056 0.000 2.063 48 K HA -0.148 4.170 4.320 -0.002 0.000 0.208 48 K C 1.264 177.860 176.600 -0.007 0.000 1.048 48 K CA 1.581 57.883 56.287 0.023 0.000 0.928 48 K CB 0.025 32.539 32.500 0.024 0.000 0.713 48 K HN 0.011 nan 8.250 nan 0.000 0.442 49 D N 0.954 121.353 120.400 -0.002 0.000 2.363 49 D HA -0.049 4.590 4.640 -0.002 0.000 0.226 49 D C -0.439 175.666 176.300 -0.325 0.000 1.020 49 D CA 0.571 54.496 54.000 -0.124 0.000 0.892 49 D CB 0.199 40.980 40.800 -0.030 0.000 0.900 49 D HN 0.323 nan 8.370 nan 0.000 0.531 50 E N -1.544 118.559 120.200 -0.161 0.000 2.694 50 E HA -0.258 4.091 4.350 -0.002 0.000 0.272 50 E C 0.109 176.606 176.600 -0.173 0.000 1.040 50 E CA 0.134 56.445 56.400 -0.149 0.000 0.809 50 E CB -1.807 27.797 29.700 -0.159 0.000 1.389 50 E HN 0.522 nan 8.360 nan 0.000 0.413 51 Y N -0.806 119.521 120.300 0.046 0.000 2.490 51 Y HA 0.133 4.682 4.550 -0.002 0.000 0.285 51 Y C 1.042 176.978 175.900 0.062 0.000 1.117 51 Y CA 0.525 58.658 58.100 0.055 0.000 1.262 51 Y CB 0.445 38.941 38.460 0.059 0.000 1.043 51 Y HN 0.224 nan 8.280 nan 0.000 0.553 52 L N -3.188 118.147 121.223 0.187 0.000 2.892 52 L HA 0.598 4.937 4.340 -0.002 0.000 0.269 52 L C -1.523 175.410 176.870 0.104 0.000 1.058 52 L CA -1.823 53.097 54.840 0.133 0.000 0.923 52 L CB 1.455 43.593 42.059 0.132 0.000 1.518 52 L HN -0.261 nan 8.230 nan 0.000 0.402 53 I N 1.026 121.649 120.570 0.089 0.000 2.465 53 I HA 0.418 4.587 4.170 -0.002 0.000 0.291 53 I C -0.823 175.362 176.117 0.114 0.000 1.014 53 I CA -0.756 60.604 61.300 0.101 0.000 1.093 53 I CB 1.974 40.022 38.000 0.079 0.000 1.267 53 I HN 0.693 nan 8.210 nan 0.000 0.431 60 L N 0.092 121.269 121.223 -0.077 0.000 2.326 60 L HA 0.858 5.196 4.340 -0.002 0.000 0.278 60 L C -0.316 176.554 176.870 0.001 0.000 1.092 60 L CA -0.991 53.804 54.840 -0.075 0.000 0.810 60 L CB 1.514 43.492 42.059 -0.134 0.000 1.153 60 L HN 0.310 nan 8.230 nan 0.000 0.439 61 V N 4.563 124.490 119.914 0.022 0.000 2.555 61 V HA 0.447 4.566 4.120 -0.002 0.000 0.302 61 V C 0.354 176.485 176.094 0.062 0.000 1.038 61 V CA -0.662 61.663 62.300 0.042 0.000 0.887 61 V CB 1.654 33.502 31.823 0.041 0.000 0.991 61 V HN 0.743 nan 8.190 nan 0.000 0.434 62 L N 4.000 125.268 121.223 0.076 0.000 2.397 62 L HA 0.393 4.732 4.340 -0.002 0.000 0.271 62 L C 1.094 178.024 176.870 0.099 0.000 1.148 62 L CA -0.080 54.826 54.840 0.111 0.000 0.825 62 L CB 1.363 43.509 42.059 0.145 0.000 1.117 62 L HN 0.884 nan 8.230 nan 0.000 0.456 63 T N -1.937 112.681 114.554 0.106 0.000 2.770 63 T HA 0.088 4.437 4.350 -0.002 0.000 0.281 63 T C 1.308 176.062 174.700 0.089 0.000 0.981 63 T CA -0.189 61.958 62.100 0.078 0.000 0.955 63 T CB 1.138 70.040 68.868 0.057 0.000 1.060 63 T HN 0.703 nan 8.240 nan 0.000 0.531 64 S N -0.176 115.563 115.700 0.066 0.000 2.400 64 S HA -0.197 4.272 4.470 -0.002 0.000 0.232 64 S C 1.936 176.586 174.600 0.082 0.000 1.025 64 S CA 1.224 59.464 58.200 0.068 0.000 0.993 64 S CB -0.680 62.546 63.200 0.043 0.000 0.808 64 S HN 0.806 nan 8.310 nan 0.000 0.478 65 K N 1.447 121.893 120.400 0.077 0.000 2.057 65 K HA -0.013 4.306 4.320 -0.002 0.000 0.207 65 K C 2.303 179.024 176.600 0.201 0.000 1.049 65 K CA 1.322 57.671 56.287 0.103 0.000 0.931 65 K CB -0.923 31.599 32.500 0.037 0.000 0.714 65 K HN 0.476 nan 8.250 nan 0.000 0.440 66 G N 0.801 109.744 108.800 0.238 0.000 2.422 66 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.218 66 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.218 66 G C 1.290 176.316 174.900 0.210 0.000 1.140 66 G CA 0.634 45.902 45.100 0.280 0.000 0.775 66 G HN 0.259 nan 8.290 nan 0.000 0.545 67 K N 0.315 120.835 120.400 0.200 0.000 2.031 67 K HA 0.049 4.368 4.320 -0.002 0.000 0.205 67 K C 2.526 179.201 176.600 0.125 0.000 1.049 67 K CA 1.017 57.453 56.287 0.249 0.000 0.939 67 K CB -0.074 32.560 32.500 0.223 0.000 0.717 67 K HN 0.147 nan 8.250 nan 0.000 0.438 68 K N 0.526 120.980 120.400 0.089 0.000 2.097 68 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 68 K C 2.022 178.628 176.600 0.009 0.000 1.049 68 K CA 1.243 57.551 56.287 0.035 0.000 0.933 68 K CB -0.082 32.441 32.500 0.037 0.000 0.717 68 K HN 0.111 nan 8.250 nan 0.000 0.442 69 I N 0.359 120.962 120.570 0.055 0.000 2.353 69 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 69 I C 2.469 178.561 176.117 -0.042 0.000 1.119 69 I CA 1.155 62.492 61.300 0.061 0.000 1.417 69 I CB -0.522 37.546 38.000 0.114 0.000 1.078 69 I HN 0.270 nan 8.210 nan 0.000 0.421 70 G N 0.831 109.555 108.800 -0.126 0.000 2.421 70 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.216 70 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.216 70 G C 1.700 176.095 174.900 -0.841 0.000 1.171 70 G CA 0.743 45.628 45.100 -0.357 0.000 0.775 70 G HN 0.284 nan 8.290 nan 0.000 0.543 71 K N 0.313 120.119 120.400 -0.990 0.000 2.063 71 K HA -0.081 4.238 4.320 -0.002 0.000 0.208 71 K C 2.696 179.179 176.600 -0.194 0.000 1.048 71 K CA 1.038 56.907 56.287 -0.696 0.000 0.928 71 K CB -0.163 32.171 32.500 -0.278 0.000 0.713 71 K HN 0.196 nan 8.250 nan 0.000 0.442 72 R N 0.380 120.846 120.500 -0.057 0.000 2.081 72 R HA -0.082 4.256 4.340 -0.002 0.000 0.235 72 R C 2.435 178.856 176.300 0.202 0.000 1.131 72 R CA 1.434 57.643 56.100 0.181 0.000 0.960 72 R CB -0.319 30.157 30.300 0.293 0.000 0.856 72 R HN 0.226 nan 8.270 nan 0.000 0.436 73 L N 0.078 121.335 121.223 0.056 0.000 2.046 73 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 73 L C 2.358 179.251 176.870 0.038 0.000 1.077 73 L CA 0.981 55.834 54.840 0.023 0.000 0.747 73 L CB -0.443 41.613 42.059 -0.004 0.000 0.896 73 L HN 0.040 nan 8.230 nan 0.000 0.432 74 V N -0.818 119.104 119.914 0.012 0.000 2.343 74 V HA -0.338 3.780 4.120 -0.002 0.000 0.247 74 V C 2.244 178.417 176.094 0.130 0.000 1.051 74 V CA 1.972 64.313 62.300 0.069 0.000 1.036 74 V CB -0.737 31.128 31.823 0.071 0.000 0.654 74 V HN 0.433 nan 8.190 nan 0.000 0.451 75 Y N 1.394 121.718 120.300 0.039 0.000 2.145 75 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 75 Y C 2.809 178.747 175.900 0.062 0.000 1.145 75 Y CA 2.270 60.410 58.100 0.067 0.000 1.148 75 Y CB -0.375 38.135 38.460 0.082 0.000 0.981 75 Y HN 0.043 nan 8.280 nan 0.000 0.507 76 R N -0.750 119.727 120.500 -0.039 0.000 2.083 76 R HA -0.275 4.064 4.340 -0.002 0.000 0.237 76 R C 2.222 178.386 176.300 -0.227 0.000 1.137 76 R CA 2.180 58.153 56.100 -0.211 0.000 0.951 76 R CB -0.918 29.277 30.300 -0.175 0.000 0.851 76 R HN 0.609 nan 8.270 nan 0.000 0.434 77 H N 0.441 119.405 119.070 -0.176 0.000 2.267 77 H HA -0.090 4.465 4.556 -0.002 0.000 0.297 77 H C 2.040 177.295 175.328 -0.122 0.000 1.080 77 H CA 2.210 58.171 56.048 -0.144 0.000 1.278 77 H CB 0.083 29.794 29.762 -0.085 0.000 1.365 77 H HN 0.213 nan 8.280 nan 0.000 0.489 78 E N 0.133 120.372 120.200 0.066 0.000 2.085 78 E HA -0.167 4.181 4.350 -0.002 0.000 0.194 78 E C 2.365 178.904 176.600 -0.101 0.000 0.994 78 E CA 1.048 57.462 56.400 0.025 0.000 0.801 78 E CB -0.428 29.293 29.700 0.035 0.000 0.743 78 E HN 0.412 nan 8.360 nan 0.000 0.453 79 L N 0.726 121.785 121.223 -0.274 0.000 2.017 79 L HA -0.130 4.208 4.340 -0.002 0.000 0.208 79 L C 2.285 179.086 176.870 -0.114 0.000 1.073 79 L CA 1.414 56.093 54.840 -0.268 0.000 0.745 79 L CB -0.490 41.253 42.059 -0.526 0.000 0.894 79 L HN 0.065 nan 8.230 nan 0.000 0.432 80 L N -0.757 120.371 121.223 -0.157 0.000 2.141 80 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 80 L C 2.541 179.396 176.870 -0.024 0.000 1.094 80 L CA 1.119 55.923 54.840 -0.060 0.000 0.763 80 L CB -0.584 41.368 42.059 -0.178 0.000 0.908 80 L HN 0.385 nan 8.230 nan 0.000 0.437 81 E N -0.166 119.975 120.200 -0.098 0.000 2.072 81 E HA -0.216 4.133 4.350 -0.002 0.000 0.190 81 E C 2.185 178.773 176.600 -0.019 0.000 0.982 81 E CA 0.980 57.345 56.400 -0.058 0.000 0.803 81 E CB -0.033 29.664 29.700 -0.006 0.000 0.755 81 E HN 0.595 nan 8.360 nan 0.000 0.453 82 Q N 0.028 119.833 119.800 0.009 0.000 2.124 82 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 82 Q C 2.071 178.104 176.000 0.054 0.000 0.977 82 Q CA 1.290 57.109 55.803 0.028 0.000 0.850 82 Q CB -0.290 28.475 28.738 0.044 0.000 0.901 82 Q HN 0.226 nan 8.270 nan 0.000 0.429 83 F N 1.637 121.554 119.950 -0.055 0.000 2.046 83 F HA -0.224 4.302 4.527 -0.001 0.000 0.297 83 F C 1.729 177.492 175.800 -0.062 0.000 1.123 83 F CA 1.520 59.495 58.000 -0.042 0.000 1.199 83 F CB -0.504 38.465 39.000 -0.052 0.000 0.972 83 F HN -0.053 nan 8.300 nan 0.000 0.474 84 L N 0.019 120.939 121.223 -0.504 0.000 2.083 84 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 84 L C 2.756 179.417 176.870 -0.350 0.000 1.083 84 L CA 1.672 56.158 54.840 -0.590 0.000 0.752 84 L CB -0.824 41.039 42.059 -0.328 0.000 0.899 84 L HN 0.179 nan 8.230 nan 0.000 0.433 85 R N 0.892 121.269 120.500 -0.205 0.000 2.073 85 R HA -0.164 4.175 4.340 -0.002 0.000 0.234 85 R C 2.338 178.540 176.300 -0.165 0.000 1.134 85 R CA 1.550 57.566 56.100 -0.141 0.000 0.952 85 R CB -0.228 30.028 30.300 -0.074 0.000 0.850 85 R HN 0.258 nan 8.270 nan 0.000 0.433 86 I N 1.417 121.886 120.570 -0.168 0.000 2.226 86 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 86 I C 2.059 177.977 176.117 -0.333 0.000 1.100 86 I CA 1.306 62.486 61.300 -0.201 0.000 1.374 86 I CB -0.174 37.749 38.000 -0.127 0.000 1.057 86 I HN 0.357 nan 8.210 nan 0.000 0.413 87 I N -1.383 118.956 120.570 -0.385 0.000 3.550 87 I HA 0.264 4.433 4.170 -0.002 0.000 0.295 87 I C 1.219 177.169 176.117 -0.278 0.000 1.291 87 I CA 0.649 61.717 61.300 -0.387 0.000 1.298 87 I CB -0.637 37.119 38.000 -0.407 0.000 1.026 87 I HN 0.297 nan 8.210 nan 0.000 0.491 88 G N 1.373 110.031 108.800 -0.237 0.000 2.142 88 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.225 88 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.225 88 G C 0.054 174.866 174.900 -0.147 0.000 1.015 88 G CA 0.049 45.049 45.100 -0.167 0.000 0.716 88 G HN 0.294 nan 8.290 nan 0.000 0.508 89 V N 1.259 121.069 119.914 -0.174 0.000 2.614 89 V HA 0.219 4.338 4.120 -0.002 0.000 0.291 89 V C 0.734 176.768 176.094 -0.099 0.000 1.049 89 V CA -0.600 61.616 62.300 -0.141 0.000 1.038 89 V CB 1.061 32.782 31.823 -0.170 0.000 0.980 89 V HN 0.345 nan 8.190 nan 0.000 0.481 90 D N 3.738 124.094 120.400 -0.073 0.000 2.581 90 D HA -0.065 4.573 4.640 -0.002 0.000 0.238 90 D C 1.125 177.399 176.300 -0.045 0.000 1.145 90 D CA 0.395 54.364 54.000 -0.052 0.000 0.866 90 D CB 0.769 41.546 40.800 -0.040 0.000 1.151 90 D HN 0.719 nan 8.370 nan 0.000 0.500 91 E N 2.683 122.860 120.200 -0.038 0.000 2.147 91 E HA -0.251 4.098 4.350 -0.002 0.000 0.199 91 E C 1.103 177.699 176.600 -0.006 0.000 1.005 91 E CA 1.570 57.955 56.400 -0.024 0.000 0.810 91 E CB 0.108 29.796 29.700 -0.021 0.000 0.736 91 E HN 0.556 nan 8.360 nan 0.000 0.460 92 E N -0.455 119.740 120.200 -0.007 0.000 2.338 92 E HA -0.131 4.218 4.350 -0.002 0.000 0.197 92 E C 1.633 178.243 176.600 0.018 0.000 1.007 92 E CA 0.743 57.146 56.400 0.004 0.000 0.849 92 E CB 0.027 29.724 29.700 -0.004 0.000 0.774 92 E HN 0.227 nan 8.360 nan 0.000 0.506 93 K N 0.088 120.490 120.400 0.004 0.000 2.352 93 K HA 0.126 4.445 4.320 -0.002 0.000 0.194 93 K C 1.868 178.473 176.600 0.007 0.000 1.038 93 K CA -0.011 56.279 56.287 0.004 0.000 1.023 93 K CB 0.350 32.839 32.500 -0.019 0.000 0.840 93 K HN 0.052 nan 8.250 nan 0.000 0.519 94 I N 0.407 120.981 120.570 0.008 0.000 2.163 94 I HA -0.338 3.830 4.170 -0.002 0.000 0.243 94 I C 2.228 178.363 176.117 0.030 0.000 1.085 94 I CA 1.477 62.775 61.300 -0.003 0.000 1.347 94 I CB -0.269 37.725 38.000 -0.010 0.000 1.044 94 I HN 0.155 nan 8.210 nan 0.000 0.408 95 Y N 2.029 122.320 120.300 -0.014 0.000 2.097 95 Y HA -0.306 4.243 4.550 -0.002 0.000 0.282 95 Y C 2.314 178.221 175.900 0.012 0.000 1.152 95 Y CA 2.086 60.201 58.100 0.025 0.000 1.136 95 Y CB -0.652 37.840 38.460 0.053 0.000 0.975 95 Y HN 0.188 nan 8.280 nan 0.000 0.498 96 N N -0.260 118.486 118.700 0.078 0.000 2.137 96 N HA -0.215 4.524 4.740 -0.002 0.000 0.190 96 N C 1.169 176.628 175.510 -0.084 0.000 1.017 96 N CA 1.228 54.274 53.050 -0.007 0.000 0.859 96 N CB -0.180 38.339 38.487 0.054 0.000 1.002 96 N HN 0.404 nan 8.380 nan 0.000 0.428 97 D N 0.297 120.651 120.400 -0.077 0.000 2.123 97 D HA -0.057 4.581 4.640 -0.002 0.000 0.200 97 D C 2.095 178.312 176.300 -0.139 0.000 0.976 97 D CA 0.545 54.494 54.000 -0.085 0.000 0.831 97 D CB -0.355 40.405 40.800 -0.066 0.000 0.974 97 D HN -0.004 nan 8.370 nan 0.000 0.469 98 V N 1.528 121.313 119.914 -0.215 0.000 2.407 98 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 98 V C 2.295 178.176 176.094 -0.356 0.000 1.055 98 V CA 1.417 63.520 62.300 -0.330 0.000 1.049 98 V CB -0.339 31.162 31.823 -0.537 0.000 0.662 98 V HN 0.150 nan 8.190 nan 0.000 0.455 99 E N 0.426 120.407 120.200 -0.365 0.000 2.204 99 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 99 E C 2.223 178.758 176.600 -0.108 0.000 0.990 99 E CA 1.440 57.676 56.400 -0.273 0.000 0.821 99 E CB -0.374 29.138 29.700 -0.314 0.000 0.750 99 E HN 0.654 nan 8.360 nan 0.000 0.477 100 G N 0.967 109.725 108.800 -0.071 0.000 2.510 100 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.212 100 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.212 100 G C 1.686 176.650 174.900 0.106 0.000 1.151 100 G CA 0.396 45.524 45.100 0.046 0.000 0.817 100 G HN 0.357 nan 8.290 nan 0.000 0.534 101 I N -0.358 120.212 120.570 0.001 0.000 3.030 101 I HA 0.145 4.314 4.170 -0.002 0.000 0.270 101 I C 2.343 178.435 176.117 -0.042 0.000 1.211 101 I CA 1.324 62.645 61.300 0.034 0.000 1.479 101 I CB -0.346 37.641 38.000 -0.022 0.000 1.105 101 I HN 0.330 nan 8.210 nan 0.000 0.447 102 E N 1.386 121.455 120.200 -0.218 0.000 2.187 102 E HA -0.302 4.047 4.350 -0.002 0.000 0.199 102 E C 1.510 177.865 176.600 -0.408 0.000 1.004 102 E CA 1.782 57.960 56.400 -0.370 0.000 0.813 102 E CB -0.757 28.646 29.700 -0.495 0.000 0.736 102 E HN 0.655 nan 8.360 nan 0.000 0.468 103 H N -0.339 118.625 119.070 -0.177 0.000 2.548 103 H HA 0.075 4.630 4.556 -0.002 0.000 0.268 103 H C 0.456 175.477 175.328 -0.510 0.000 0.975 103 H CA 1.046 56.877 56.048 -0.361 0.000 1.195 103 H CB 0.109 29.593 29.762 -0.464 0.000 1.397 103 H HN 0.470 nan 8.280 nan 0.000 0.572 104 H N -0.224 118.835 119.070 -0.018 0.000 2.469 104 H HA 0.346 4.901 4.556 -0.002 0.000 0.286 104 H C -0.203 175.079 175.328 -0.077 0.000 1.106 104 H CA -0.080 55.948 56.048 -0.033 0.000 1.055 104 H CB 0.295 30.048 29.762 -0.014 0.000 1.618 104 H HN 0.007 nan 8.280 nan 0.000 0.559 105 L N 1.503 122.683 121.223 -0.072 0.000 2.333 105 L HA 0.335 4.674 4.340 -0.002 0.000 0.280 105 L C 0.271 177.035 176.870 -0.175 0.000 1.004 105 L CA -0.948 53.824 54.840 -0.114 0.000 0.820 105 L CB 1.661 43.622 42.059 -0.162 0.000 1.247 105 L HN 0.255 nan 8.230 nan 0.000 0.416 106 S N 0.705 116.345 115.700 -0.101 0.000 2.589 106 S HA 0.050 4.519 4.470 -0.002 0.000 0.265 106 S C 0.709 175.255 174.600 -0.090 0.000 1.342 106 S CA -0.264 57.894 58.200 -0.070 0.000 1.005 106 S CB 0.502 63.710 63.200 0.014 0.000 0.909 106 S HN 0.643 nan 8.310 nan 0.000 0.555 107 W N 0.929 122.229 121.300 -0.000 0.000 2.392 107 W HA -0.049 4.610 4.660 -0.002 0.000 0.279 107 W C 2.559 179.077 176.519 -0.002 0.000 1.225 107 W CA 1.035 58.383 57.345 0.005 0.000 1.233 107 W CB -0.432 29.034 29.460 0.009 0.000 1.122 107 W HN 0.808 nan 8.180 nan 0.000 0.561 108 N N -0.333 118.489 118.700 0.203 0.000 2.142 108 N HA -0.158 4.581 4.740 -0.002 0.000 0.186 108 N C 1.665 177.208 175.510 0.055 0.000 1.023 108 N CA 2.038 55.157 53.050 0.115 0.000 0.852 108 N CB -0.508 38.022 38.487 0.073 0.000 0.998 108 N HN -0.142 nan 8.380 nan 0.000 0.424 109 S N 0.067 115.772 115.700 0.009 0.000 2.383 109 S HA 0.017 4.486 4.470 -0.002 0.000 0.227 109 S C 1.812 176.366 174.600 -0.077 0.000 1.026 109 S CA 0.464 58.632 58.200 -0.053 0.000 0.981 109 S CB -0.098 63.053 63.200 -0.081 0.000 0.818 109 S HN 0.295 nan 8.310 nan 0.000 0.472 110 I N 2.194 122.732 120.570 -0.054 0.000 2.179 110 I HA -0.137 4.032 4.170 -0.002 0.000 0.242 110 I C 1.879 178.037 176.117 0.068 0.000 1.088 110 I CA 1.415 62.686 61.300 -0.048 0.000 1.357 110 I CB -1.427 36.521 38.000 -0.088 0.000 1.051 110 I HN 0.179 nan 8.210 nan 0.000 0.409 111 D N 0.454 120.947 120.400 0.156 0.000 2.144 111 D HA -0.142 4.497 4.640 -0.002 0.000 0.199 111 D C 2.346 178.685 176.300 0.065 0.000 0.984 111 D CA 0.857 54.948 54.000 0.151 0.000 0.834 111 D CB -0.078 40.812 40.800 0.150 0.000 0.955 111 D HN 0.113 nan 8.370 nan 0.000 0.465 112 R N 0.215 120.724 120.500 0.016 0.000 2.092 112 R HA 0.052 4.391 4.340 -0.002 0.000 0.231 112 R C 2.469 178.730 176.300 -0.065 0.000 1.119 112 R CA 0.310 56.395 56.100 -0.025 0.000 0.970 112 R CB -0.721 29.552 30.300 -0.044 0.000 0.864 112 R HN 0.333 nan 8.270 nan 0.000 0.440 113 I N 0.002 120.494 120.570 -0.129 0.000 2.361 113 I HA -0.168 4.000 4.170 -0.002 0.000 0.251 113 I C 2.338 178.407 176.117 -0.080 0.000 1.133 113 I CA 1.413 62.569 61.300 -0.240 0.000 1.413 113 I CB -0.564 37.177 38.000 -0.432 0.000 1.073 113 I HN 0.230 nan 8.210 nan 0.000 0.424 114 G N 0.396 109.196 108.800 0.000 0.000 2.422 114 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 114 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 114 G C 1.255 176.212 174.900 0.095 0.000 1.146 114 G CA 0.761 45.911 45.100 0.083 0.000 0.769 114 G HN 0.305 nan 8.290 nan 0.000 0.547 115 D N 0.081 120.521 120.400 0.066 0.000 2.183 115 D HA -0.056 4.583 4.640 -0.002 0.000 0.203 115 D C 2.375 178.731 176.300 0.093 0.000 0.969 115 D CA 0.366 54.407 54.000 0.069 0.000 0.842 115 D CB -0.084 40.735 40.800 0.033 0.000 0.957 115 D HN 0.276 nan 8.370 nan 0.000 0.484 116 L N 0.779 122.050 121.223 0.080 0.000 2.056 116 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 116 L C 2.221 179.294 176.870 0.338 0.000 1.078 116 L CA 1.234 56.163 54.840 0.147 0.000 0.749 116 L CB -0.395 41.745 42.059 0.135 0.000 0.901 116 L HN -0.174 nan 8.230 nan 0.000 0.433 117 V N -0.428 119.657 119.914 0.285 0.000 2.343 117 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 117 V C 2.616 178.865 176.094 0.258 0.000 1.051 117 V CA 1.851 64.335 62.300 0.307 0.000 1.036 117 V CB -0.622 31.324 31.823 0.204 0.000 0.654 117 V HN 0.568 nan 8.190 nan 0.000 0.451 118 Q N -0.582 119.333 119.800 0.191 0.000 2.119 118 Q HA -0.226 4.113 4.340 -0.002 0.000 0.201 118 Q C 2.007 178.084 176.000 0.130 0.000 0.972 118 Q CA 1.993 57.881 55.803 0.142 0.000 0.847 118 Q CB -0.672 28.134 28.738 0.113 0.000 0.903 118 Q HN 0.739 nan 8.270 nan 0.000 0.433 119 Y N -0.320 119.980 120.300 -0.001 0.000 2.097 119 Y HA -0.258 4.290 4.550 -0.003 0.000 0.282 119 Y C 1.562 177.383 175.900 -0.132 0.000 1.152 119 Y CA 2.172 60.197 58.100 -0.125 0.000 1.136 119 Y CB -0.579 37.720 38.460 -0.269 0.000 0.975 119 Y HN 0.190 nan 8.280 nan 0.000 0.498 120 F N 0.459 120.458 119.950 0.081 0.000 2.293 120 F HA -0.129 4.397 4.527 -0.002 0.000 0.300 120 F C 2.254 178.022 175.800 -0.053 0.000 1.086 120 F CA 1.128 59.109 58.000 -0.032 0.000 1.375 120 F CB -0.101 38.967 39.000 0.113 0.000 1.045 120 F HN 0.095 nan 8.300 nan 0.000 0.516 121 E N 0.556 120.851 120.200 0.159 0.000 2.285 121 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 121 E C 1.684 178.299 176.600 0.026 0.000 0.997 121 E CA 0.937 57.392 56.400 0.091 0.000 0.845 121 E CB -0.370 29.388 29.700 0.097 0.000 0.782 121 E HN 0.663 nan 8.360 nan 0.000 0.491 122 E N 0.673 120.858 120.200 -0.024 0.000 2.489 122 E HA 0.006 4.355 4.350 -0.002 0.000 0.193 122 E C -0.180 176.373 176.600 -0.078 0.000 1.057 122 E CA 0.128 56.500 56.400 -0.047 0.000 0.866 122 E CB 0.346 30.015 29.700 -0.051 0.000 0.916 122 E HN -0.200 nan 8.360 nan 0.000 0.500 123 D N 0.140 120.484 120.400 -0.094 0.000 2.369 123 D HA 0.046 4.684 4.640 -0.002 0.000 0.212 123 D C -0.829 175.443 176.300 -0.047 0.000 1.326 123 D CA -0.359 53.588 54.000 -0.089 0.000 0.933 123 D CB 1.247 41.954 40.800 -0.154 0.000 1.516 123 D HN -0.105 nan 8.370 nan 0.000 0.557 124 D N 1.675 122.069 120.400 -0.010 0.000 2.263 124 D HA -0.052 4.587 4.640 -0.002 0.000 0.208 124 D C 2.002 178.317 176.300 0.025 0.000 0.971 124 D CA 1.166 55.176 54.000 0.018 0.000 0.867 124 D CB 0.284 41.092 40.800 0.012 0.000 0.929 124 D HN 0.454 nan 8.370 nan 0.000 0.492 125 A N 0.728 123.551 122.820 0.005 0.000 1.972 125 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 125 A C 2.066 179.675 177.584 0.042 0.000 1.169 125 A CA 1.135 53.181 52.037 0.014 0.000 0.635 125 A CB -0.335 18.664 19.000 -0.002 0.000 0.810 125 A HN 0.116 nan 8.150 nan 0.000 0.446 126 R N -0.190 120.330 120.500 0.035 0.000 2.092 126 R HA -0.083 4.256 4.340 -0.002 0.000 0.231 126 R C 2.106 178.593 176.300 0.312 0.000 1.119 126 R CA 1.571 57.740 56.100 0.115 0.000 0.970 126 R CB -0.231 29.999 30.300 -0.117 0.000 0.864 126 R HN 0.508 nan 8.270 nan 0.000 0.440 127 K N 0.777 121.325 120.400 0.247 0.000 2.057 127 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 127 K C 1.953 178.589 176.600 0.061 0.000 1.050 127 K CA 1.303 57.666 56.287 0.126 0.000 0.935 127 K CB -0.009 32.522 32.500 0.051 0.000 0.715 127 K HN 0.121 nan 8.250 nan 0.000 0.439 128 K N 0.842 121.278 120.400 0.060 0.000 2.097 128 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 128 K C 1.668 178.298 176.600 0.050 0.000 1.049 128 K CA 1.435 57.744 56.287 0.037 0.000 0.933 128 K CB -0.020 32.497 32.500 0.029 0.000 0.717 128 K HN 0.118 nan 8.250 nan 0.000 0.442 129 D N 0.881 121.331 120.400 0.084 0.000 2.144 129 D HA -0.125 4.514 4.640 -0.002 0.000 0.200 129 D C 1.846 178.208 176.300 0.104 0.000 0.978 129 D CA 0.788 54.843 54.000 0.092 0.000 0.833 129 D CB -0.052 40.817 40.800 0.114 0.000 0.961 129 D HN 0.035 nan 8.370 nan 0.000 0.470 130 L N 1.000 122.305 121.223 0.138 0.000 2.109 130 L HA -0.090 4.249 4.340 -0.002 0.000 0.207 130 L C 1.970 178.850 176.870 0.016 0.000 1.086 130 L CA 1.604 56.502 54.840 0.097 0.000 0.760 130 L CB -0.289 41.805 42.059 0.058 0.000 0.910 130 L HN -0.233 nan 8.230 nan 0.000 0.437 131 K N -0.539 119.861 120.400 -0.001 0.000 2.097 131 K HA -0.063 4.255 4.320 -0.002 0.000 0.205 131 K C 2.086 178.684 176.600 -0.004 0.000 1.050 131 K CA 1.749 58.024 56.287 -0.020 0.000 0.938 131 K CB -0.449 32.038 32.500 -0.022 0.000 0.718 131 K HN 0.367 nan 8.250 nan 0.000 0.442 132 S N 0.506 116.213 115.700 0.012 0.000 2.383 132 S HA -0.087 4.382 4.470 -0.002 0.000 0.229 132 S C 1.845 176.452 174.600 0.013 0.000 1.030 132 S CA 1.434 59.642 58.200 0.013 0.000 1.002 132 S CB -0.338 62.875 63.200 0.022 0.000 0.829 132 S HN 0.287 nan 8.310 nan 0.000 0.467 133 I N 1.537 122.119 120.570 0.021 0.000 2.286 133 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 133 I C 2.611 178.732 176.117 0.006 0.000 1.115 133 I CA 1.189 62.500 61.300 0.019 0.000 1.392 133 I CB -0.419 37.601 38.000 0.032 0.000 1.065 133 I HN 0.348 nan 8.210 nan 0.000 0.418 134 Q N 0.528 120.325 119.800 -0.004 0.000 2.181 134 Q HA -0.202 4.137 4.340 -0.002 0.000 0.205 134 Q C 2.153 178.146 176.000 -0.012 0.000 0.980 134 Q CA 1.133 56.927 55.803 -0.015 0.000 0.862 134 Q CB -0.006 28.714 28.738 -0.029 0.000 0.905 134 Q HN 0.371 nan 8.270 nan 0.000 0.429 135 K N 0.655 121.050 120.400 -0.007 0.000 2.057 135 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 135 K C 1.872 178.471 176.600 -0.003 0.000 1.050 135 K CA 0.889 57.172 56.287 -0.006 0.000 0.935 135 K CB -0.084 32.414 32.500 -0.004 0.000 0.715 135 K HN 0.078 nan 8.250 nan 0.000 0.439 136 K N 0.589 120.990 120.400 0.001 0.000 2.057 136 K HA -0.044 4.275 4.320 -0.002 0.000 0.207 136 K C 2.220 178.820 176.600 0.000 0.000 1.049 136 K CA 1.322 57.610 56.287 0.003 0.000 0.931 136 K CB -0.723 31.781 32.500 0.007 0.000 0.714 136 K HN 0.148 nan 8.250 nan 0.000 0.440 137 T N 1.721 116.275 114.554 -0.001 0.000 2.746 137 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 137 T C 0.892 175.589 174.700 -0.006 0.000 1.039 137 T CA 0.890 62.988 62.100 -0.003 0.000 1.142 137 T CB -0.057 68.808 68.868 -0.006 0.000 0.866 137 T HN 0.190 nan 8.240 nan 0.000 0.444 138 E N 0.000 120.195 120.200 -0.008 0.000 2.725 138 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 138 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 138 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440