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 3knj_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 4.698 125.919 121.223 -0.004 0.000 3.367 2 L HA -0.211 4.129 4.340 0.000 0.000 0.539 2 L C 1.306 178.173 176.870 -0.005 0.000 1.001 2 L CA 1.762 56.600 54.840 -0.004 0.000 1.203 2 L CB -0.629 41.429 42.059 -0.002 0.000 0.981 2 L HN 0.911 nan 8.230 nan 0.000 0.595 3 T N 0.838 115.388 114.554 -0.006 0.000 2.564 3 T HA -0.101 4.249 4.350 0.000 0.000 0.259 3 T C 0.715 175.412 174.700 -0.005 0.000 1.087 3 T CA 1.069 63.165 62.100 -0.007 0.000 1.184 3 T CB 0.097 68.960 68.868 -0.008 0.000 0.864 3 T HN 0.731 nan 8.240 nan 0.000 0.403 4 D N 1.898 122.296 120.400 -0.004 0.000 2.217 4 D HA 0.294 4.934 4.640 0.000 0.000 0.243 4 D C -2.164 174.141 176.300 0.009 0.000 1.054 4 D CA -2.318 51.684 54.000 0.003 0.000 0.838 4 D CB 2.441 43.242 40.800 0.001 0.000 1.162 4 D HN 0.001 nan 8.370 nan 0.000 0.472 5 P HA -0.015 nan 4.420 nan 0.000 0.215 5 P C 1.563 178.880 177.300 0.028 0.000 1.157 5 P CA 0.256 63.374 63.100 0.029 0.000 0.856 5 P CB 0.478 32.211 31.700 0.054 0.000 0.786 6 I N 0.749 121.352 120.570 0.055 0.000 2.036 6 I HA -0.227 3.943 4.170 0.000 0.000 0.231 6 I C 2.467 178.574 176.117 -0.016 0.000 1.044 6 I CA 1.713 63.031 61.300 0.029 0.000 1.315 6 I CB -1.810 36.244 38.000 0.089 0.000 1.051 6 I HN -0.136 nan 8.210 nan 0.000 0.391 7 A N 0.201 123.012 122.820 -0.014 0.000 1.954 7 A HA -0.420 3.900 4.320 0.000 0.000 0.222 7 A C 2.030 179.587 177.584 -0.046 0.000 1.199 7 A CA 2.775 54.789 52.037 -0.038 0.000 0.657 7 A CB -1.599 17.382 19.000 -0.032 0.000 0.823 7 A HN 0.674 nan 8.150 nan 0.000 0.463 8 D N -0.956 119.426 120.400 -0.031 0.000 2.127 8 D HA -0.289 4.351 4.640 0.000 0.000 0.190 8 D C 1.983 178.258 176.300 -0.042 0.000 1.000 8 D CA 2.457 56.439 54.000 -0.030 0.000 0.839 8 D CB -0.267 40.525 40.800 -0.014 0.000 0.955 8 D HN 0.539 nan 8.370 nan 0.000 0.446 9 M N -0.360 119.214 119.600 -0.044 0.000 2.067 9 M HA -0.134 4.346 4.480 0.000 0.000 0.260 9 M C 2.218 178.468 176.300 -0.084 0.000 1.069 9 M CA 1.267 56.531 55.300 -0.060 0.000 1.117 9 M CB -0.269 32.289 32.600 -0.069 0.000 1.334 9 M HN 0.253 nan 8.290 nan 0.000 0.407 10 L N 0.246 121.414 121.223 -0.092 0.000 1.978 10 L HA -0.282 4.058 4.340 0.000 0.000 0.218 10 L C 2.473 179.270 176.870 -0.122 0.000 1.075 10 L CA 2.354 57.124 54.840 -0.117 0.000 0.767 10 L CB -0.917 41.075 42.059 -0.112 0.000 0.890 10 L HN 0.393 nan 8.230 nan 0.000 0.434 11 T N -1.316 113.177 114.554 -0.102 0.000 2.684 11 T HA -0.291 4.059 4.350 0.000 0.000 0.267 11 T C 1.922 176.564 174.700 -0.098 0.000 1.036 11 T CA 1.686 63.725 62.100 -0.102 0.000 1.148 11 T CB -0.274 68.546 68.868 -0.079 0.000 0.863 11 T HN 0.259 nan 8.240 nan 0.000 0.436 12 R N 0.316 120.767 120.500 -0.081 0.000 2.113 12 R HA -0.161 4.179 4.340 0.000 0.000 0.244 12 R C 2.121 178.367 176.300 -0.091 0.000 1.142 12 R CA 1.736 57.791 56.100 -0.074 0.000 0.953 12 R CB -0.477 29.787 30.300 -0.059 0.000 0.860 12 R HN 0.278 nan 8.270 nan 0.000 0.438 13 I N 0.624 121.129 120.570 -0.107 0.000 2.252 13 I HA -0.179 3.991 4.170 0.000 0.000 0.245 13 I C 2.583 178.609 176.117 -0.152 0.000 1.102 13 I CA 1.292 62.516 61.300 -0.127 0.000 1.385 13 I CB -0.567 37.348 38.000 -0.141 0.000 1.064 13 I HN 0.185 nan 8.210 nan 0.000 0.414 14 R N 0.821 121.225 120.500 -0.159 0.000 2.094 14 R HA -0.214 4.126 4.340 0.000 0.000 0.239 14 R C 2.102 178.308 176.300 -0.157 0.000 1.137 14 R CA 1.990 57.985 56.100 -0.175 0.000 0.943 14 R CB -0.271 29.928 30.300 -0.168 0.000 0.850 14 R HN 0.448 nan 8.270 nan 0.000 0.433 15 N N 0.238 118.863 118.700 -0.126 0.000 2.205 15 N HA -0.178 4.562 4.740 0.000 0.000 0.186 15 N C 1.567 177.014 175.510 -0.104 0.000 1.015 15 N CA 1.301 54.287 53.050 -0.107 0.000 0.862 15 N CB -0.233 38.205 38.487 -0.082 0.000 0.986 15 N HN 0.307 nan 8.380 nan 0.000 0.429 16 A N 1.705 124.464 122.820 -0.101 0.000 1.821 16 A HA -0.145 4.175 4.320 0.000 0.000 0.215 16 A C 2.550 180.080 177.584 -0.091 0.000 1.214 16 A CA 2.575 54.570 52.037 -0.071 0.000 0.608 16 A CB -1.494 17.470 19.000 -0.061 0.000 0.862 16 A HN 0.457 nan 8.150 nan 0.000 0.448 17 T N -1.594 112.855 114.554 -0.174 0.000 2.597 17 T HA -0.301 4.049 4.350 0.000 0.000 0.267 17 T C 1.865 176.345 174.700 -0.367 0.000 1.053 17 T CA 1.829 63.754 62.100 -0.292 0.000 1.165 17 T CB -0.538 68.110 68.868 -0.367 0.000 0.863 17 T HN 0.276 nan 8.240 nan 0.000 0.427 18 R N 1.458 121.760 120.500 -0.329 0.000 2.204 18 R HA -0.056 4.284 4.340 0.000 0.000 0.253 18 R C 2.515 178.505 176.300 -0.517 0.000 1.172 18 R CA 1.379 57.255 56.100 -0.373 0.000 0.994 18 R CB -1.457 28.708 30.300 -0.224 0.000 0.874 18 R HN 0.748 nan 8.270 nan 0.000 0.462 19 V N -5.302 114.374 119.914 -0.397 0.000 3.643 19 V HA 0.250 4.370 4.120 0.000 0.000 0.280 19 V C -0.599 175.423 176.094 -0.120 0.000 1.351 19 V CA -0.759 61.382 62.300 -0.265 0.000 1.073 19 V CB -0.761 31.009 31.823 -0.087 0.000 0.863 19 V HN 0.297 nan 8.190 nan 0.000 0.436 20 Y N -0.290 120.124 120.300 0.191 0.000 2.872 20 Y HA -0.105 4.445 4.550 0.000 0.000 0.080 20 Y C 0.086 176.034 175.900 0.081 0.000 2.012 20 Y CA 1.069 59.310 58.100 0.236 0.000 1.094 20 Y CB -1.516 36.973 38.460 0.049 0.000 1.753 20 Y HN 0.661 nan 8.280 nan 0.000 0.311 21 K N 1.402 121.967 120.400 0.275 0.000 2.464 21 K HA 0.524 4.844 4.320 0.000 0.000 0.253 21 K C 0.890 177.591 176.600 0.168 0.000 0.933 21 K CA -0.391 55.983 56.287 0.146 0.000 0.801 21 K CB 1.843 34.401 32.500 0.097 0.000 1.271 21 K HN 0.279 nan 8.250 nan 0.000 0.430 22 E N 1.757 122.012 120.200 0.091 0.000 2.124 22 E HA -0.271 4.079 4.350 0.000 0.000 0.244 22 E C 0.036 176.750 176.600 0.189 0.000 1.019 22 E CA 2.680 59.154 56.400 0.124 0.000 0.941 22 E CB -0.077 29.688 29.700 0.107 0.000 0.851 22 E HN 0.636 nan 8.360 nan 0.000 0.537 23 S N -3.198 112.564 115.700 0.103 0.000 2.971 23 S HA 0.812 5.282 4.470 0.000 0.000 0.320 23 S C -0.394 174.180 174.600 -0.043 0.000 1.111 23 S CA -0.318 57.875 58.200 -0.013 0.000 0.870 23 S CB 1.929 64.967 63.200 -0.270 0.000 1.331 23 S HN 0.394 nan 8.310 nan 0.000 0.635 24 T N -0.053 114.435 114.554 -0.110 0.000 2.649 24 T HA 0.563 4.913 4.350 0.000 0.000 0.305 24 T C -1.815 172.816 174.700 -0.116 0.000 1.409 24 T CA -0.680 61.364 62.100 -0.092 0.000 1.021 24 T CB 0.904 69.731 68.868 -0.068 0.000 1.726 24 T HN 0.694 nan 8.240 nan 0.000 0.475 25 D N -0.771 119.572 120.400 -0.095 0.000 2.898 25 D HA 0.784 5.424 4.640 0.000 0.000 0.266 25 D C -1.077 175.221 176.300 -0.003 0.000 1.173 25 D CA -0.321 53.643 54.000 -0.061 0.000 1.078 25 D CB 1.685 42.416 40.800 -0.116 0.000 1.326 25 D HN 0.536 nan 8.370 nan 0.000 0.622 26 V N -0.218 119.765 119.914 0.115 0.000 2.885 26 V HA 0.209 4.329 4.120 0.000 0.000 0.254 26 V C -3.003 173.205 176.094 0.191 0.000 1.772 26 V CA -1.299 61.074 62.300 0.121 0.000 0.915 26 V CB 2.043 33.868 31.823 0.003 0.000 1.342 26 V HN 0.238 nan 8.190 nan 0.000 0.459 27 P HA 0.231 nan 4.420 nan 0.000 0.260 27 P C -0.248 176.986 177.300 -0.109 0.000 1.185 27 P CA 0.900 63.936 63.100 -0.106 0.000 0.763 27 P CB 0.452 32.101 31.700 -0.085 0.000 0.776 28 A N 3.569 126.284 122.820 -0.174 0.000 2.548 28 A HA 0.324 4.644 4.320 0.000 0.000 0.247 28 A C 0.546 178.077 177.584 -0.088 0.000 1.067 28 A CA 0.839 52.812 52.037 -0.107 0.000 0.757 28 A CB -0.411 18.528 19.000 -0.101 0.000 0.996 28 A HN 0.417 nan 8.150 nan 0.000 0.504 29 S N 1.795 117.457 115.700 -0.064 0.000 2.652 29 S HA 0.343 4.813 4.470 0.000 0.000 0.273 29 S C 0.831 175.425 174.600 -0.009 0.000 1.172 29 S CA -0.535 57.651 58.200 -0.022 0.000 1.009 29 S CB 0.704 63.906 63.200 0.004 0.000 1.094 29 S HN 0.908 nan 8.310 nan 0.000 0.471 30 R N 2.598 123.109 120.500 0.018 0.000 2.222 30 R HA -0.211 4.129 4.340 0.000 0.000 0.235 30 R C 1.733 178.065 176.300 0.053 0.000 1.112 30 R CA 2.768 58.889 56.100 0.035 0.000 0.897 30 R CB -0.732 29.606 30.300 0.063 0.000 0.882 30 R HN 0.701 nan 8.270 nan 0.000 0.429 31 F N 1.527 121.456 119.950 -0.034 0.000 2.257 31 F HA -0.254 4.273 4.527 -0.000 0.000 0.302 31 F C 1.819 177.592 175.800 -0.046 0.000 1.056 31 F CA 1.797 59.779 58.000 -0.030 0.000 1.353 31 F CB -0.011 38.975 39.000 -0.024 0.000 1.064 31 F HN 0.117 nan 8.300 nan 0.000 0.520 32 K N -0.071 120.238 120.400 -0.152 0.000 2.067 32 K HA -0.102 4.218 4.320 0.000 0.000 0.203 32 K C 2.008 178.436 176.600 -0.286 0.000 1.048 32 K CA 1.337 57.470 56.287 -0.257 0.000 0.954 32 K CB -0.239 32.175 32.500 -0.143 0.000 0.737 32 K HN 0.327 nan 8.250 nan 0.000 0.444 33 E N 0.963 121.019 120.200 -0.241 0.000 2.097 33 E HA -0.206 4.144 4.350 0.000 0.000 0.196 33 E C 1.936 178.408 176.600 -0.212 0.000 1.000 33 E CA 1.032 57.245 56.400 -0.312 0.000 0.804 33 E CB 0.066 29.638 29.700 -0.213 0.000 0.740 33 E HN 0.221 nan 8.360 nan 0.000 0.454 34 E N 0.576 120.682 120.200 -0.157 0.000 2.097 34 E HA -0.209 4.141 4.350 0.000 0.000 0.196 34 E C 2.174 178.683 176.600 -0.151 0.000 1.000 34 E CA 0.899 57.233 56.400 -0.111 0.000 0.804 34 E CB -0.252 29.392 29.700 -0.094 0.000 0.740 34 E HN 0.348 nan 8.360 nan 0.000 0.454 35 I N 0.912 121.314 120.570 -0.280 0.000 2.058 35 I HA -0.324 3.846 4.170 0.000 0.000 0.235 35 I C 2.598 178.641 176.117 -0.123 0.000 1.053 35 I CA 1.027 62.183 61.300 -0.240 0.000 1.313 35 I CB -0.480 37.323 38.000 -0.328 0.000 1.039 35 I HN 0.053 nan 8.210 nan 0.000 0.396 36 L N 0.133 121.267 121.223 -0.147 0.000 1.976 36 L HA -0.350 3.990 4.340 0.000 0.000 0.223 36 L C 2.759 179.676 176.870 0.079 0.000 1.081 36 L CA 1.789 56.590 54.840 -0.064 0.000 0.784 36 L CB -0.862 41.068 42.059 -0.215 0.000 0.896 36 L HN 0.290 nan 8.230 nan 0.000 0.438 37 R N 0.279 120.847 120.500 0.113 0.000 2.224 37 R HA -0.288 4.052 4.340 0.000 0.000 0.255 37 R C 2.231 178.617 176.300 0.143 0.000 1.130 37 R CA 2.482 58.714 56.100 0.220 0.000 0.957 37 R CB -0.501 29.889 30.300 0.150 0.000 0.907 37 R HN 0.352 nan 8.270 nan 0.000 0.446 38 I N 0.485 121.109 120.570 0.089 0.000 2.076 38 I HA -0.321 3.849 4.170 0.000 0.000 0.237 38 I C 2.106 178.313 176.117 0.150 0.000 1.059 38 I CA 1.043 62.401 61.300 0.097 0.000 1.317 38 I CB -0.384 37.659 38.000 0.070 0.000 1.037 38 I HN 0.279 nan 8.210 nan 0.000 0.398 39 L N 0.699 122.026 121.223 0.173 0.000 2.351 39 L HA -0.213 4.127 4.340 0.000 0.000 0.220 39 L C 2.623 179.650 176.870 0.262 0.000 1.127 39 L CA 1.791 56.815 54.840 0.307 0.000 0.786 39 L CB -2.024 40.153 42.059 0.197 0.000 0.914 39 L HN 0.299 nan 8.230 nan 0.000 0.443 40 A N 0.603 123.537 122.820 0.189 0.000 1.970 40 A HA -0.129 4.191 4.320 0.000 0.000 0.216 40 A C 2.354 179.994 177.584 0.092 0.000 1.170 40 A CA 0.844 52.975 52.037 0.156 0.000 0.645 40 A CB -0.199 18.909 19.000 0.180 0.000 0.816 40 A HN 0.534 nan 8.150 nan 0.000 0.447 41 R N -0.978 119.572 120.500 0.083 0.000 2.237 41 R HA 0.143 4.483 4.340 0.000 0.000 0.195 41 R C 0.276 176.582 176.300 0.009 0.000 0.956 41 R CA 0.662 56.787 56.100 0.042 0.000 1.029 41 R CB -0.128 30.199 30.300 0.045 0.000 0.972 41 R HN 0.237 nan 8.270 nan 0.000 0.493 42 E N 1.361 121.571 120.200 0.017 0.000 2.476 42 E HA 0.080 4.430 4.350 0.000 0.000 0.191 42 E C 0.453 176.870 176.600 -0.306 0.000 1.064 42 E CA 0.570 56.921 56.400 -0.081 0.000 0.866 42 E CB 0.476 30.196 29.700 0.034 0.000 0.952 42 E HN 0.606 nan 8.360 nan 0.000 0.492 43 G N 1.315 110.007 108.800 -0.180 0.000 2.298 43 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 43 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 43 G C 0.195 174.912 174.900 -0.305 0.000 1.075 43 G CA 0.138 45.114 45.100 -0.206 0.000 0.960 43 G HN 0.260 nan 8.290 nan 0.000 0.502 44 F N -0.496 119.484 119.950 0.049 0.000 2.680 44 F HA 0.400 4.927 4.527 0.000 0.000 0.290 44 F C 1.504 177.319 175.800 0.025 0.000 1.114 44 F CA 0.317 58.337 58.000 0.033 0.000 1.333 44 F CB 0.475 39.489 39.000 0.023 0.000 1.091 44 F HN 0.468 nan 8.300 nan 0.000 0.606 45 I N -3.098 117.606 120.570 0.222 0.000 2.686 45 I HA 0.392 4.562 4.170 0.000 0.000 0.295 45 I C 0.416 176.628 176.117 0.159 0.000 1.114 45 I CA -0.813 60.594 61.300 0.179 0.000 1.038 45 I CB 2.334 40.441 38.000 0.179 0.000 1.238 45 I HN -0.183 nan 8.210 nan 0.000 0.420 46 K N 3.552 124.055 120.400 0.173 0.000 2.519 46 K HA 0.297 4.617 4.320 0.000 0.000 0.196 46 K C 0.735 177.411 176.600 0.128 0.000 1.041 46 K CA 0.764 57.131 56.287 0.133 0.000 0.954 46 K CB -0.156 32.427 32.500 0.137 0.000 0.774 46 K HN 0.998 nan 8.250 nan 0.000 0.480 47 G N -0.252 108.661 108.800 0.189 0.000 2.340 47 G HA2 0.074 4.034 3.960 0.000 0.000 0.282 47 G HA3 0.074 4.034 3.960 0.000 0.000 0.282 47 G C -1.707 173.376 174.900 0.305 0.000 1.312 47 G CA -0.544 44.652 45.100 0.160 0.000 0.942 47 G HN 0.127 nan 8.290 nan 0.000 0.495 48 Y N -1.363 119.059 120.300 0.202 0.000 2.967 48 Y HA 0.870 5.420 4.550 0.000 0.000 0.311 48 Y C -0.853 175.153 175.900 0.176 0.000 1.555 48 Y CA -0.316 57.862 58.100 0.130 0.000 1.084 48 Y CB 0.904 39.387 38.460 0.039 0.000 1.508 48 Y HN 1.452 nan 8.280 nan 0.000 0.457 49 E N -0.037 120.550 120.200 0.645 0.000 2.972 49 E HA 0.276 4.626 4.350 0.000 0.000 0.311 49 E C -1.972 174.821 176.600 0.323 0.000 1.132 49 E CA -1.145 55.510 56.400 0.425 0.000 0.912 49 E CB 0.718 30.569 29.700 0.252 0.000 1.174 49 E HN 0.791 nan 8.360 nan 0.000 0.462 50 R N 1.318 121.977 120.500 0.266 0.000 2.543 50 R HA 0.555 4.895 4.340 0.000 0.000 0.277 50 R C 0.607 176.987 176.300 0.133 0.000 1.074 50 R CA -0.125 56.071 56.100 0.161 0.000 1.076 50 R CB 0.835 31.212 30.300 0.130 0.000 0.993 50 R HN 0.526 nan 8.270 nan 0.000 0.459 51 V N -2.349 117.637 119.914 0.120 0.000 3.076 51 V HA 0.586 4.706 4.120 0.000 0.000 0.311 51 V C -1.233 174.934 176.094 0.122 0.000 1.346 51 V CA -1.001 61.366 62.300 0.112 0.000 1.056 51 V CB 2.612 34.498 31.823 0.103 0.000 1.093 51 V HN 0.644 nan 8.190 nan 0.000 0.468 52 D N -0.677 119.791 120.400 0.114 0.000 2.601 52 D HA 0.782 5.422 4.640 0.000 0.000 0.230 52 D C -1.505 174.876 176.300 0.135 0.000 1.106 52 D CA -0.105 53.971 54.000 0.127 0.000 0.873 52 D CB 2.427 43.276 40.800 0.082 0.000 1.515 52 D HN 0.645 nan 8.370 nan 0.000 0.468 53 V N 2.642 122.664 119.914 0.180 0.000 2.818 53 V HA 0.140 4.260 4.120 0.000 0.000 0.256 53 V C -0.925 175.255 176.094 0.142 0.000 0.925 53 V CA -0.775 61.612 62.300 0.145 0.000 0.908 53 V CB 1.211 33.101 31.823 0.111 0.000 1.052 53 V HN 0.678 nan 8.190 nan 0.000 0.498 54 D N 2.977 123.428 120.400 0.084 0.000 2.907 54 D HA -0.178 4.462 4.640 0.000 0.000 0.226 54 D C 1.252 177.586 176.300 0.057 0.000 1.141 54 D CA 1.705 55.743 54.000 0.063 0.000 0.779 54 D CB -1.265 39.571 40.800 0.061 0.000 1.095 54 D HN 1.413 nan 8.370 nan 0.000 0.430 55 G N -0.653 108.179 108.800 0.053 0.000 2.213 55 G HA2 -0.309 3.651 3.960 0.000 0.000 0.226 55 G HA3 -0.309 3.651 3.960 0.000 0.000 0.226 55 G C 0.136 175.048 174.900 0.019 0.000 0.992 55 G CA 0.394 45.513 45.100 0.032 0.000 0.632 55 G HN 0.480 nan 8.290 nan 0.000 0.511 56 K N 1.301 121.723 120.400 0.037 0.000 2.206 56 K HA 0.613 4.933 4.320 0.000 0.000 0.264 56 K C -2.833 173.736 176.600 -0.053 0.000 0.967 56 K CA -2.021 54.242 56.287 -0.040 0.000 0.844 56 K CB 2.427 34.892 32.500 -0.058 0.000 1.099 56 K HN 0.055 nan 8.250 nan 0.000 0.441 57 P HA 0.310 nan 4.420 nan 0.000 0.280 57 P C -1.257 175.872 177.300 -0.284 0.000 1.272 57 P CA -0.496 62.551 63.100 -0.088 0.000 0.819 57 P CB 0.533 32.193 31.700 -0.066 0.000 1.122 58 Y N -1.424 118.872 120.300 -0.006 0.000 2.840 58 Y HA 0.566 5.116 4.550 -0.000 0.000 0.324 58 Y C -0.853 175.032 175.900 -0.025 0.000 1.378 58 Y CA -0.818 57.270 58.100 -0.020 0.000 1.077 58 Y CB 1.240 39.688 38.460 -0.021 0.000 1.361 58 Y HN -0.026 nan 8.280 nan 0.000 0.459 59 L N 2.196 123.513 121.223 0.156 0.000 2.441 59 L HA 0.530 4.870 4.340 0.000 0.000 0.270 59 L C -0.824 176.048 176.870 0.002 0.000 0.973 59 L CA -0.847 54.018 54.840 0.042 0.000 0.842 59 L CB 1.530 43.547 42.059 -0.069 0.000 1.239 59 L HN 0.369 nan 8.230 nan 0.000 0.406 60 R N 2.307 122.808 120.500 0.002 0.000 2.347 60 R HA 0.442 4.782 4.340 0.000 0.000 0.304 60 R C -0.795 175.366 176.300 -0.233 0.000 1.072 60 R CA -0.344 55.660 56.100 -0.161 0.000 0.980 60 R CB 1.545 31.730 30.300 -0.192 0.000 0.986 60 R HN 0.378 nan 8.270 nan 0.000 0.448 61 V N 5.435 125.151 119.914 -0.331 0.000 2.327 61 V HA 0.199 4.319 4.120 0.000 0.000 0.272 61 V C -0.765 175.179 176.094 -0.250 0.000 1.019 61 V CA -1.047 61.134 62.300 -0.199 0.000 0.814 61 V CB 0.375 32.156 31.823 -0.069 0.000 1.040 61 V HN 0.531 nan 8.190 nan 0.000 0.440 62 Y N 4.506 124.876 120.300 0.117 0.000 2.697 62 Y HA 0.246 4.796 4.550 0.000 0.000 0.349 62 Y C 0.579 176.566 175.900 0.146 0.000 1.120 62 Y CA -0.680 57.493 58.100 0.123 0.000 1.468 62 Y CB -0.019 38.500 38.460 0.099 0.000 1.182 62 Y HN 0.351 nan 8.280 nan 0.000 0.525 63 L N 3.680 125.058 121.223 0.258 0.000 2.439 63 L HA 0.165 4.505 4.340 0.000 0.000 0.269 63 L C 0.322 177.384 176.870 0.320 0.000 1.179 63 L CA -0.521 54.424 54.840 0.175 0.000 0.828 63 L CB 0.315 42.337 42.059 -0.063 0.000 1.106 63 L HN 0.555 nan 8.230 nan 0.000 0.467 64 K N 2.078 122.574 120.400 0.161 0.000 2.263 64 K HA 0.393 4.713 4.320 0.000 0.000 0.272 64 K C -1.059 175.648 176.600 0.178 0.000 1.033 64 K CA -0.392 56.036 56.287 0.235 0.000 0.884 64 K CB 0.622 33.214 32.500 0.154 0.000 1.107 64 K HN 0.289 nan 8.250 nan 0.000 0.460 65 Y N 0.816 121.171 120.300 0.091 0.000 2.679 65 Y HA 0.544 5.094 4.550 0.000 0.000 0.331 65 Y C 1.162 177.097 175.900 0.058 0.000 1.183 65 Y CA -0.789 57.365 58.100 0.091 0.000 1.290 65 Y CB 0.413 38.946 38.460 0.122 0.000 1.489 65 Y HN 0.637 nan 8.280 nan 0.000 0.583 66 G N 0.029 108.975 108.800 0.244 0.000 2.531 66 G HA2 0.606 4.566 3.960 0.000 0.000 0.313 66 G HA3 0.606 4.566 3.960 0.000 0.000 0.313 66 G C -2.721 172.225 174.900 0.077 0.000 1.238 66 G CA -1.527 43.647 45.100 0.123 0.000 0.994 66 G HN 0.362 nan 8.290 nan 0.000 0.493 67 P HA 0.333 nan 4.420 nan 0.000 0.287 67 P C -0.215 177.067 177.300 -0.030 0.000 1.279 67 P CA -0.806 62.293 63.100 -0.001 0.000 0.867 67 P CB 1.838 33.542 31.700 0.007 0.000 1.127 68 R N 1.146 121.611 120.500 -0.059 0.000 2.862 68 R HA 0.016 4.356 4.340 0.000 0.000 0.267 68 R C 0.340 176.615 176.300 -0.042 0.000 0.995 68 R CA 0.749 56.804 56.100 -0.075 0.000 1.140 68 R CB 0.315 30.571 30.300 -0.073 0.000 1.031 68 R HN 0.531 nan 8.270 nan 0.000 0.459 69 R N -0.091 120.386 120.500 -0.039 0.000 3.121 69 R HA 0.301 4.641 4.340 0.000 0.000 0.242 69 R C -1.042 175.250 176.300 -0.013 0.000 1.402 69 R CA -0.835 55.255 56.100 -0.017 0.000 1.042 69 R CB 1.127 31.424 30.300 -0.005 0.000 1.410 69 R HN 0.480 nan 8.270 nan 0.000 0.494 70 Q N 0.691 120.490 119.800 -0.003 0.000 2.341 70 Q HA 0.472 4.812 4.340 0.000 0.000 0.268 70 Q C -0.052 175.949 176.000 0.002 0.000 1.013 70 Q CA -0.166 55.636 55.803 -0.001 0.000 0.798 70 Q CB 1.819 30.558 28.738 0.002 0.000 1.253 70 Q HN 0.854 nan 8.270 nan 0.000 0.457 71 G N 3.668 112.468 108.800 0.000 0.000 2.447 71 G HA2 -0.162 3.798 3.960 0.000 0.000 0.220 71 G HA3 -0.162 3.798 3.960 0.000 0.000 0.220 71 G C -2.547 172.357 174.900 0.005 0.000 1.261 71 G CA -1.311 43.791 45.100 0.004 0.000 1.000 71 G HN 0.459 nan 8.290 nan 0.000 0.515 72 P HA 0.313 nan 4.420 nan 0.000 0.212 72 P C -0.240 177.069 177.300 0.016 0.000 1.069 72 P CA 2.068 65.175 63.100 0.012 0.000 1.331 72 P CB -0.181 31.527 31.700 0.014 0.000 1.513 73 D N 3.351 123.758 120.400 0.012 0.000 4.013 73 D HA -0.073 4.567 4.640 0.000 0.000 0.225 73 D C -2.204 174.101 176.300 0.008 0.000 1.196 73 D CA -0.369 53.641 54.000 0.016 0.000 0.889 73 D CB -0.584 40.235 40.800 0.031 0.000 0.572 73 D HN 0.217 nan 8.370 nan 0.000 0.258 74 P HA 0.158 nan 4.420 nan 0.000 0.249 74 P C 0.022 177.273 177.300 -0.081 0.000 1.583 74 P CA -0.262 62.816 63.100 -0.036 0.000 0.988 74 P CB -0.097 31.577 31.700 -0.042 0.000 1.530 75 R N 3.017 123.484 120.500 -0.056 0.000 2.387 75 R HA 0.162 4.502 4.340 0.000 0.000 0.321 75 R C -1.709 174.523 176.300 -0.113 0.000 1.174 75 R CA -1.454 54.562 56.100 -0.140 0.000 1.002 75 R CB -0.416 29.975 30.300 0.151 0.000 1.028 75 R HN 0.292 nan 8.270 nan 0.000 0.482 76 P HA -0.244 nan 4.420 nan 0.000 0.270 76 P C -0.153 177.183 177.300 0.059 0.000 1.181 76 P CA 0.552 63.594 63.100 -0.095 0.000 0.767 76 P CB 0.691 32.299 31.700 -0.153 0.000 0.799 77 E N 1.097 121.333 120.200 0.060 0.000 2.416 77 E HA 0.017 4.367 4.350 0.000 0.000 0.254 77 E C -0.078 176.555 176.600 0.054 0.000 1.241 77 E CA -0.230 56.207 56.400 0.062 0.000 0.969 77 E CB 0.438 30.178 29.700 0.066 0.000 0.999 77 E HN 0.394 nan 8.360 nan 0.000 0.481 78 Q N 0.186 119.919 119.800 -0.111 0.000 2.458 78 Q HA 0.247 4.587 4.340 0.000 0.000 0.282 78 Q C 0.565 176.357 176.000 -0.346 0.000 1.106 78 Q CA -0.792 54.915 55.803 -0.159 0.000 0.814 78 Q CB 2.178 30.818 28.738 -0.163 0.000 1.425 78 Q HN 0.437 nan 8.270 nan 0.000 0.437 79 V N 0.508 120.353 119.914 -0.115 0.000 2.273 79 V HA -0.052 4.068 4.120 0.000 0.000 0.242 79 V C 0.970 177.207 176.094 0.239 0.000 1.035 79 V CA 1.258 63.615 62.300 0.095 0.000 1.013 79 V CB 0.106 32.016 31.823 0.145 0.000 0.652 79 V HN 0.607 nan 8.190 nan 0.000 0.452 80 I N 0.958 121.561 120.570 0.054 0.000 2.206 80 I HA 0.106 4.276 4.170 0.000 0.000 0.292 80 I C 0.754 176.809 176.117 -0.103 0.000 1.156 80 I CA -0.077 61.209 61.300 -0.024 0.000 1.356 80 I CB -0.136 37.744 38.000 -0.201 0.000 1.494 80 I HN 0.393 nan 8.210 nan 0.000 0.601 81 H N 1.579 120.571 119.070 -0.130 0.000 2.568 81 H HA 0.074 4.630 4.556 0.000 0.000 0.275 81 H C 0.159 175.189 175.328 -0.497 0.000 1.028 81 H CA 0.488 56.398 56.048 -0.229 0.000 1.173 81 H CB -0.479 29.202 29.762 -0.135 0.000 1.335 81 H HN 0.591 nan 8.280 nan 0.000 0.614 82 H N -1.534 117.200 119.070 -0.560 0.000 2.917 82 H HA 0.391 4.947 4.556 -0.000 0.000 0.299 82 H C -0.945 174.089 175.328 -0.490 0.000 1.418 82 H CA -0.768 54.837 56.048 -0.738 0.000 1.138 82 H CB 0.964 29.752 29.762 -1.623 0.000 1.830 82 H HN 0.035 nan 8.280 nan 0.000 0.514 83 I N 1.779 121.943 120.570 -0.676 0.000 2.613 83 I HA 0.053 4.223 4.170 0.000 0.000 0.312 83 I C -0.823 175.074 176.117 -0.366 0.000 1.276 83 I CA -0.227 60.830 61.300 -0.405 0.000 0.701 83 I CB -0.259 37.540 38.000 -0.336 0.000 2.842 83 I HN 0.503 nan 8.210 nan 0.000 0.821 84 R N 2.417 122.613 120.500 -0.507 0.000 2.566 84 R HA 0.007 4.347 4.340 0.000 0.000 0.273 84 R C 0.043 176.277 176.300 -0.109 0.000 0.981 84 R CA 0.577 56.517 56.100 -0.267 0.000 1.091 84 R CB 0.384 30.604 30.300 -0.133 0.000 0.924 84 R HN 0.203 nan 8.270 nan 0.000 0.411 85 R N 6.526 126.971 120.500 -0.092 0.000 2.198 85 R HA 0.264 4.604 4.340 0.000 0.000 0.339 85 R C -0.525 175.757 176.300 -0.030 0.000 1.020 85 R CA -0.428 55.639 56.100 -0.056 0.000 0.864 85 R CB 0.181 30.446 30.300 -0.059 0.000 1.105 85 R HN 0.596 nan 8.270 nan 0.000 0.463 86 I N 1.292 121.854 120.570 -0.014 0.000 3.205 86 I HA 0.173 4.343 4.170 0.000 0.000 0.310 86 I C 0.746 176.845 176.117 -0.030 0.000 1.089 86 I CA -0.603 60.690 61.300 -0.011 0.000 1.023 86 I CB 0.952 38.956 38.000 0.007 0.000 1.269 86 I HN 0.726 nan 8.210 nan 0.000 0.512 87 S N 1.817 117.489 115.700 -0.046 0.000 3.267 87 S HA -0.179 4.291 4.470 0.000 0.000 0.389 87 S C -0.182 174.379 174.600 -0.064 0.000 0.863 87 S CA 0.474 58.623 58.200 -0.085 0.000 1.354 87 S CB -0.952 62.167 63.200 -0.136 0.000 1.008 87 S HN 0.628 nan 8.310 nan 0.000 0.602 88 K N 4.797 125.169 120.400 -0.047 0.000 2.087 88 K HA 0.397 4.717 4.320 0.000 0.000 0.255 88 K C -1.110 175.471 176.600 -0.032 0.000 0.988 88 K CA -1.845 54.423 56.287 -0.032 0.000 0.915 88 K CB 0.516 33.001 32.500 -0.025 0.000 1.043 88 K HN 0.233 nan 8.250 nan 0.000 0.457 89 P HA -0.203 nan 4.420 nan 0.000 0.217 89 P C 0.554 177.847 177.300 -0.011 0.000 1.148 89 P CA 1.355 64.445 63.100 -0.016 0.000 0.834 89 P CB 0.027 31.720 31.700 -0.012 0.000 0.783 90 G N -0.122 108.672 108.800 -0.012 0.000 3.717 90 G HA2 0.226 4.186 3.960 0.000 0.000 0.258 90 G HA3 0.226 4.186 3.960 0.000 0.000 0.258 90 G C 0.153 175.049 174.900 -0.008 0.000 1.088 90 G CA -0.440 44.656 45.100 -0.007 0.000 1.737 90 G HN 0.278 nan 8.290 nan 0.000 0.648 91 R N 0.369 120.864 120.500 -0.009 0.000 2.129 91 R HA -0.091 4.249 4.340 0.000 0.000 0.343 91 R C -0.430 175.846 176.300 -0.041 0.000 0.973 91 R CA -0.590 55.504 56.100 -0.010 0.000 0.669 91 R CB -0.801 29.493 30.300 -0.009 0.000 1.682 91 R HN 0.424 nan 8.270 nan 0.000 0.368 92 R N 0.771 121.240 120.500 -0.053 0.000 2.822 92 R HA 0.484 4.824 4.340 0.000 0.000 0.277 92 R C 0.201 176.340 176.300 -0.269 0.000 1.102 92 R CA -0.343 55.652 56.100 -0.174 0.000 1.207 92 R CB 0.522 30.717 30.300 -0.175 0.000 1.139 92 R HN 0.142 nan 8.270 nan 0.000 0.557 93 V N 0.920 120.517 119.914 -0.529 0.000 2.851 93 V HA 0.310 4.430 4.120 0.000 0.000 0.307 93 V C -1.592 174.095 176.094 -0.678 0.000 1.129 93 V CA -0.805 61.239 62.300 -0.426 0.000 0.932 93 V CB 1.891 33.605 31.823 -0.182 0.000 1.024 93 V HN 0.620 nan 8.190 nan 0.000 0.426 94 Y N 3.215 123.524 120.300 0.015 0.000 2.402 94 Y HA 0.573 5.123 4.550 -0.000 0.000 0.325 94 Y C -0.015 175.895 175.900 0.015 0.000 1.009 94 Y CA -1.049 57.060 58.100 0.015 0.000 1.278 94 Y CB 2.009 40.475 38.460 0.010 0.000 1.105 94 Y HN 0.489 nan 8.280 nan 0.000 0.476 95 V N 0.700 120.680 119.914 0.110 0.000 2.350 95 V HA 0.881 5.001 4.120 0.000 0.000 0.276 95 V C 0.644 176.784 176.094 0.077 0.000 1.028 95 V CA -0.627 61.720 62.300 0.078 0.000 0.860 95 V CB 0.704 32.553 31.823 0.044 0.000 0.990 95 V HN 0.817 nan 8.190 nan 0.000 0.453 96 G N 2.620 111.460 108.800 0.067 0.000 2.699 96 G HA2 0.276 4.236 3.960 0.000 0.000 0.246 96 G HA3 0.276 4.236 3.960 0.000 0.000 0.246 96 G C 0.908 175.833 174.900 0.041 0.000 1.219 96 G CA 0.159 45.290 45.100 0.052 0.000 0.866 96 G HN 1.172 nan 8.290 nan 0.000 0.572 97 V N 0.533 120.467 119.914 0.035 0.000 2.278 97 V HA -0.234 3.886 4.120 0.000 0.000 0.251 97 V C 2.789 178.898 176.094 0.024 0.000 1.062 97 V CA 2.889 65.207 62.300 0.029 0.000 1.038 97 V CB -0.544 31.294 31.823 0.024 0.000 0.646 97 V HN 0.826 nan 8.190 nan 0.000 0.447 98 K N -0.673 119.739 120.400 0.021 0.000 2.057 98 K HA -0.205 4.115 4.320 0.000 0.000 0.207 98 K C 2.063 178.673 176.600 0.017 0.000 1.049 98 K CA 1.962 58.258 56.287 0.016 0.000 0.931 98 K CB -0.246 32.262 32.500 0.014 0.000 0.714 98 K HN 0.641 nan 8.250 nan 0.000 0.440 99 E N 0.832 121.045 120.200 0.022 0.000 2.209 99 E HA -0.122 4.228 4.350 0.000 0.000 0.196 99 E C 0.261 176.874 176.600 0.021 0.000 0.993 99 E CA 0.272 56.685 56.400 0.023 0.000 0.819 99 E CB -0.218 29.501 29.700 0.031 0.000 0.745 99 E HN 0.283 nan 8.360 nan 0.000 0.477 100 I N 3.314 123.898 120.570 0.024 0.000 3.148 100 I HA -0.132 4.038 4.170 0.000 0.000 0.317 100 I C -2.090 174.037 176.117 0.015 0.000 1.237 100 I CA -0.791 60.523 61.300 0.023 0.000 1.423 100 I CB -0.356 37.659 38.000 0.025 0.000 1.352 100 I HN -0.144 nan 8.210 nan 0.000 0.526 101 P HA 0.140 nan 4.420 nan 0.000 0.270 101 P C -0.718 176.582 177.300 0.000 0.000 1.223 101 P CA -0.259 62.845 63.100 0.006 0.000 0.785 101 P CB 0.539 32.246 31.700 0.012 0.000 0.923 102 R N 1.117 121.607 120.500 -0.017 0.000 3.057 102 R HA 0.298 4.638 4.340 0.000 0.000 0.291 102 R C -0.789 175.475 176.300 -0.060 0.000 1.394 102 R CA -0.485 55.597 56.100 -0.029 0.000 1.630 102 R CB -0.139 30.141 30.300 -0.033 0.000 1.268 102 R HN 0.196 nan 8.270 nan 0.000 0.621 103 V N 2.545 122.428 119.914 -0.052 0.000 2.584 103 V HA -0.077 4.043 4.120 0.000 0.000 0.303 103 V C 0.773 176.751 176.094 -0.193 0.000 1.035 103 V CA 0.555 62.791 62.300 -0.107 0.000 1.172 103 V CB 0.184 31.997 31.823 -0.017 0.000 0.896 103 V HN 0.691 nan 8.190 nan 0.000 0.486 104 R N 3.885 124.170 120.500 -0.359 0.000 3.246 104 R HA -0.139 4.201 4.340 0.000 0.000 0.260 104 R C 0.650 176.803 176.300 -0.245 0.000 1.034 104 R CA 0.435 56.274 56.100 -0.435 0.000 0.691 104 R CB -1.691 28.330 30.300 -0.465 0.000 1.186 104 R HN 0.725 nan 8.270 nan 0.000 0.416 105 R N -0.241 120.143 120.500 -0.194 0.000 2.727 105 R HA -0.289 4.051 4.340 0.000 0.000 0.224 105 R C 1.366 177.606 176.300 -0.099 0.000 0.789 105 R CA 2.071 58.095 56.100 -0.127 0.000 0.532 105 R CB -1.725 28.502 30.300 -0.121 0.000 1.130 105 R HN 1.077 nan 8.270 nan 0.000 0.511 106 G N -0.932 107.817 108.800 -0.084 0.000 3.922 106 G HA2 -0.430 3.530 3.960 0.000 0.000 0.208 106 G HA3 -0.430 3.530 3.960 0.000 0.000 0.208 106 G C 1.110 175.985 174.900 -0.041 0.000 1.491 106 G CA 0.095 45.164 45.100 -0.051 0.000 1.017 106 G HN 0.305 nan 8.290 nan 0.000 0.603 107 L N 1.907 123.096 121.223 -0.056 0.000 2.056 107 L HA -0.045 4.295 4.340 0.000 0.000 0.237 107 L C 2.218 179.113 176.870 0.043 0.000 1.106 107 L CA 2.126 56.950 54.840 -0.027 0.000 0.829 107 L CB -1.161 40.857 42.059 -0.068 0.000 0.924 107 L HN 0.780 nan 8.230 nan 0.000 0.447 108 G N -1.151 107.674 108.800 0.042 0.000 2.390 108 G HA2 0.417 4.377 3.960 0.000 0.000 0.270 108 G HA3 0.417 4.377 3.960 0.000 0.000 0.270 108 G C -0.230 174.780 174.900 0.185 0.000 1.211 108 G CA -0.551 44.676 45.100 0.211 0.000 0.842 108 G HN 0.170 nan 8.290 nan 0.000 0.519 109 I N 0.841 121.577 120.570 0.278 0.000 3.363 109 I HA 0.464 4.634 4.170 0.000 0.000 0.234 109 I C 0.556 176.776 176.117 0.172 0.000 1.263 109 I CA -0.092 61.338 61.300 0.216 0.000 0.921 109 I CB 1.150 39.328 38.000 0.298 0.000 1.614 109 I HN 0.598 nan 8.210 nan 0.000 0.879 110 A N 4.024 126.920 122.820 0.127 0.000 2.508 110 A HA 0.434 4.754 4.320 0.000 0.000 0.297 110 A C -0.776 176.851 177.584 0.072 0.000 1.036 110 A CA -0.599 51.496 52.037 0.096 0.000 0.957 110 A CB -0.087 18.961 19.000 0.081 0.000 1.428 110 A HN 0.487 nan 8.150 nan 0.000 0.393 111 I N 1.487 122.089 120.570 0.054 0.000 3.244 111 I HA 0.773 4.943 4.170 0.000 0.000 0.314 111 I C -0.051 176.091 176.117 0.041 0.000 1.043 111 I CA -0.995 60.329 61.300 0.040 0.000 1.099 111 I CB 1.115 39.120 38.000 0.010 0.000 1.449 111 I HN 0.819 nan 8.210 nan 0.000 0.625 112 L N -1.127 120.125 121.223 0.048 0.000 3.076 112 L HA 0.344 4.684 4.340 0.000 0.000 0.240 112 L C -0.703 176.225 176.870 0.097 0.000 0.982 112 L CA -0.531 54.349 54.840 0.066 0.000 1.030 112 L CB 1.049 43.141 42.059 0.055 0.000 1.560 112 L HN 0.431 nan 8.230 nan 0.000 0.432 113 S N 0.224 116.004 115.700 0.134 0.000 2.592 113 S HA 0.892 5.362 4.470 0.000 0.000 0.271 113 S C -0.077 174.595 174.600 0.120 0.000 1.326 113 S CA 0.596 58.896 58.200 0.167 0.000 1.024 113 S CB 0.589 63.904 63.200 0.193 0.000 0.921 113 S HN 1.414 nan 8.310 nan 0.000 0.527 114 T N -0.550 114.069 114.554 0.108 0.000 2.894 114 T HA 0.368 4.718 4.350 0.000 0.000 0.309 114 T C 0.818 175.559 174.700 0.069 0.000 1.208 114 T CA -0.125 62.025 62.100 0.084 0.000 1.016 114 T CB 0.974 69.884 68.868 0.070 0.000 1.192 114 T HN 0.623 nan 8.240 nan 0.000 0.491 115 S N 0.476 116.209 115.700 0.055 0.000 2.528 115 S HA -0.009 4.461 4.470 0.000 0.000 0.244 115 S C 1.027 175.649 174.600 0.038 0.000 0.982 115 S CA 0.648 58.872 58.200 0.040 0.000 0.953 115 S CB -0.525 62.692 63.200 0.028 0.000 0.754 115 S HN 0.753 nan 8.310 nan 0.000 0.529 116 K N 0.225 120.651 120.400 0.044 0.000 2.501 116 K HA 0.409 4.729 4.320 0.000 0.000 0.204 116 K C 0.509 177.138 176.600 0.048 0.000 1.067 116 K CA 0.236 56.547 56.287 0.040 0.000 1.060 116 K CB 1.178 33.699 32.500 0.034 0.000 0.873 116 K HN 0.479 nan 8.250 nan 0.000 0.540 117 G N -0.024 108.812 108.800 0.061 0.000 2.334 117 G HA2 0.015 3.975 3.960 0.000 0.000 0.249 117 G HA3 0.015 3.975 3.960 0.000 0.000 0.249 117 G C -1.737 173.217 174.900 0.090 0.000 1.327 117 G CA -0.790 44.353 45.100 0.071 0.000 0.979 117 G HN -0.128 nan 8.290 nan 0.000 0.471 118 V N 1.549 121.512 119.914 0.082 0.000 2.385 118 V HA 0.604 4.724 4.120 0.000 0.000 0.277 118 V C -0.013 176.114 176.094 0.055 0.000 1.012 118 V CA -0.299 62.049 62.300 0.081 0.000 0.832 118 V CB 0.476 32.337 31.823 0.065 0.000 1.028 118 V HN 0.689 nan 8.190 nan 0.000 0.436 119 L N 2.604 123.861 121.223 0.057 0.000 2.260 119 L HA 0.863 5.203 4.340 0.000 0.000 0.265 119 L C 0.614 177.515 176.870 0.052 0.000 1.015 119 L CA -0.740 54.131 54.840 0.051 0.000 0.826 119 L CB 2.083 44.171 42.059 0.048 0.000 1.373 119 L HN 0.587 nan 8.230 nan 0.000 0.450 120 T N -4.061 110.525 114.554 0.054 0.000 2.944 120 T HA 0.173 4.523 4.350 0.000 0.000 0.284 120 T C 0.772 175.504 174.700 0.054 0.000 1.010 120 T CA -0.216 61.921 62.100 0.061 0.000 1.025 120 T CB 1.250 70.163 68.868 0.076 0.000 1.079 120 T HN 0.777 nan 8.240 nan 0.000 0.516 121 D N 1.946 122.380 120.400 0.056 0.000 2.345 121 D HA -0.342 4.298 4.640 0.000 0.000 0.190 121 D C 1.542 177.863 176.300 0.035 0.000 1.024 121 D CA 1.887 55.913 54.000 0.044 0.000 0.893 121 D CB -0.290 40.537 40.800 0.044 0.000 0.907 121 D HN 0.769 nan 8.370 nan 0.000 0.452 122 R N 0.561 121.082 120.500 0.036 0.000 2.043 122 R HA 0.100 4.439 4.340 0.000 0.000 0.221 122 R C 2.713 179.030 176.300 0.029 0.000 1.196 122 R CA 0.900 57.017 56.100 0.028 0.000 0.949 122 R CB -0.556 29.760 30.300 0.026 0.000 0.838 122 R HN 0.173 nan 8.270 nan 0.000 0.446 123 E N 1.230 121.449 120.200 0.032 0.000 2.169 123 E HA -0.297 4.053 4.350 0.000 0.000 0.202 123 E C 2.016 178.636 176.600 0.032 0.000 1.016 123 E CA 1.650 58.069 56.400 0.032 0.000 0.817 123 E CB -0.244 29.478 29.700 0.036 0.000 0.736 123 E HN 0.440 nan 8.360 nan 0.000 0.462 124 A N 1.231 124.073 122.820 0.036 0.000 1.835 124 A HA -0.235 4.085 4.320 0.000 0.000 0.215 124 A C 2.121 179.724 177.584 0.032 0.000 1.199 124 A CA 1.769 53.828 52.037 0.037 0.000 0.615 124 A CB -0.555 18.470 19.000 0.042 0.000 0.838 124 A HN 0.131 nan 8.150 nan 0.000 0.444 125 R N -0.065 120.452 120.500 0.028 0.000 2.070 125 R HA -0.201 4.139 4.340 0.000 0.000 0.232 125 R C 2.377 178.689 176.300 0.020 0.000 1.138 125 R CA 2.119 58.233 56.100 0.023 0.000 0.936 125 R CB -0.358 29.954 30.300 0.020 0.000 0.839 125 R HN 0.574 nan 8.270 nan 0.000 0.429 126 K N 0.334 120.746 120.400 0.020 0.000 2.034 126 K HA -0.199 4.121 4.320 0.000 0.000 0.214 126 K C 2.092 178.702 176.600 0.018 0.000 1.051 126 K CA 1.787 58.084 56.287 0.017 0.000 0.931 126 K CB -0.299 32.212 32.500 0.017 0.000 0.715 126 K HN 0.189 nan 8.250 nan 0.000 0.446 127 L N 0.282 121.518 121.223 0.021 0.000 2.127 127 L HA -0.106 4.234 4.340 0.000 0.000 0.211 127 L C 1.035 177.917 176.870 0.020 0.000 1.089 127 L CA 2.334 57.187 54.840 0.022 0.000 0.757 127 L CB -1.358 40.716 42.059 0.026 0.000 0.899 127 L HN 0.800 nan 8.230 nan 0.000 0.434 128 G N -0.525 108.288 108.800 0.021 0.000 2.600 128 G HA2 -0.073 3.887 3.960 0.000 0.000 0.251 128 G HA3 -0.073 3.887 3.960 0.000 0.000 0.251 128 G C -0.188 174.726 174.900 0.023 0.000 1.142 128 G CA 0.204 45.316 45.100 0.020 0.000 0.994 128 G HN 0.505 nan 8.290 nan 0.000 0.511 129 V N -3.095 116.835 119.914 0.027 0.000 3.129 129 V HA 1.073 5.193 4.120 0.000 0.000 0.310 129 V C 0.483 176.601 176.094 0.039 0.000 1.593 129 V CA -0.442 61.877 62.300 0.032 0.000 0.995 129 V CB 1.198 33.041 31.823 0.035 0.000 1.033 129 V HN 2.130 nan 8.190 nan 0.000 0.482 130 G N -2.225 106.604 108.800 0.048 0.000 2.633 130 G HA2 0.771 4.731 3.960 0.000 0.000 0.299 130 G HA3 0.771 4.731 3.960 0.000 0.000 0.299 130 G C -0.574 174.376 174.900 0.082 0.000 1.501 130 G CA 0.498 45.634 45.100 0.060 0.000 0.887 130 G HN 1.617 nan 8.290 nan 0.000 0.561 131 G N -0.471 108.388 108.800 0.098 0.000 3.354 131 G HA2 0.583 4.543 3.960 0.000 0.000 0.174 131 G HA3 0.583 4.543 3.960 0.000 0.000 0.174 131 G C -0.810 174.181 174.900 0.153 0.000 1.140 131 G CA -0.071 45.115 45.100 0.142 0.000 0.897 131 G HN 0.748 nan 8.290 nan 0.000 0.685 132 E N 0.744 121.010 120.200 0.110 0.000 2.014 132 E HA 0.390 4.740 4.350 0.000 0.000 0.275 132 E C -0.209 176.377 176.600 -0.023 0.000 0.997 132 E CA -0.536 55.843 56.400 -0.037 0.000 0.804 132 E CB 0.693 30.360 29.700 -0.054 0.000 1.090 132 E HN 0.372 nan 8.360 nan 0.000 0.401 133 L N 6.805 128.001 121.223 -0.045 0.000 2.698 133 L HA -0.045 4.295 4.340 0.000 0.000 0.272 133 L C 0.537 177.398 176.870 -0.015 0.000 1.154 133 L CA -0.289 54.543 54.840 -0.013 0.000 0.964 133 L CB 0.248 42.297 42.059 -0.015 0.000 1.272 133 L HN 0.791 nan 8.230 nan 0.000 0.483 134 I N 4.381 124.962 120.570 0.018 0.000 2.429 134 I HA 0.010 4.180 4.170 0.000 0.000 0.247 134 I C 0.912 177.032 176.117 0.005 0.000 1.099 134 I CA 0.773 62.087 61.300 0.024 0.000 1.422 134 I CB -0.883 37.149 38.000 0.053 0.000 1.112 134 I HN 0.764 nan 8.210 nan 0.000 0.430 135 C N 0.843 120.149 119.300 0.009 0.000 3.303 135 C HA 0.587 5.047 4.460 0.000 0.000 0.340 135 C C -0.953 174.066 174.990 0.048 0.000 1.274 135 C CA -0.870 58.154 59.018 0.010 0.000 1.234 135 C CB 1.317 29.037 27.740 -0.033 0.000 1.532 135 C HN 0.522 nan 8.230 nan 0.000 0.483 136 E N 1.479 121.739 120.200 0.101 0.000 2.179 136 E HA 0.755 5.105 4.350 0.000 0.000 0.275 136 E C -1.252 175.475 176.600 0.213 0.000 0.945 136 E CA -0.819 55.697 56.400 0.194 0.000 0.792 136 E CB 1.983 31.858 29.700 0.292 0.000 1.125 136 E HN 0.673 nan 8.360 nan 0.000 0.397 137 V N 4.047 124.078 119.914 0.196 0.000 2.532 137 V HA 0.392 4.512 4.120 0.000 0.000 0.294 137 V C -0.693 175.524 176.094 0.206 0.000 1.036 137 V CA -0.766 61.537 62.300 0.006 0.000 0.876 137 V CB 0.247 31.875 31.823 -0.324 0.000 1.012 137 V HN 0.783 nan 8.190 nan 0.000 0.432 138 W N 0.000 121.343 121.300 0.071 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.446 57.345 0.168 0.000 1.226 138 W CB 0.000 29.454 29.460 -0.009 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535