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 3lf6_1_A DATA FIRST_RESID 7 DATA SEQUENCE NAMQGIHFRR HYVRHLPKEV SQNDIIKALA SPLINDGMVV SDFADHVITR DATA SEQUENCE EQNFPTGLPV EPVGVAIPHT DSKYVRQNAI SVGILAEPVN FEDAGGEPDP DATA SEQUENCE VPVRVVFMLA LGNWFDITNV LWWIMDVIQD EDFMQQLLVM NDDEIYQSIY DATA SEQUENCE TRIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.465 175.510 -0.075 0.000 1.280 7 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 7 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 8 A N 3.226 126.004 122.820 -0.071 0.000 1.917 8 A HA -0.201 3.963 4.320 -0.261 0.000 0.219 8 A C 1.944 179.419 177.584 -0.181 0.000 1.182 8 A CA 1.439 53.413 52.037 -0.105 0.000 0.633 8 A CB -0.324 18.628 19.000 -0.080 0.000 0.819 8 A HN 0.618 nan 8.150 nan 0.000 0.448 9 M N -0.952 118.506 119.600 -0.238 0.000 2.159 9 M HA -0.174 4.150 4.480 -0.261 0.000 0.263 9 M C 2.705 178.819 176.300 -0.310 0.000 1.063 9 M CA 1.965 57.026 55.300 -0.398 0.000 1.110 9 M CB -1.786 30.471 32.600 -0.571 0.000 1.374 9 M HN 0.697 nan 8.290 nan 0.000 0.411 10 Q N -0.205 119.467 119.800 -0.213 0.000 2.224 10 Q HA 0.041 4.225 4.340 -0.261 0.000 0.203 10 Q C 2.198 178.100 176.000 -0.164 0.000 0.970 10 Q CA 1.744 57.445 55.803 -0.170 0.000 0.865 10 Q CB -1.379 27.291 28.738 -0.114 0.000 0.922 10 Q HN 0.700 nan 8.270 nan 0.000 0.445 11 G N -0.969 107.727 108.800 -0.173 0.000 2.921 11 G HA2 0.366 4.170 3.960 -0.261 0.000 0.213 11 G HA3 0.366 4.170 3.960 -0.261 0.000 0.213 11 G C 0.554 175.280 174.900 -0.290 0.000 1.143 11 G CA -0.081 44.900 45.100 -0.199 0.000 0.764 11 G HN 0.493 nan 8.290 nan 0.000 0.542 12 I N 2.016 122.447 120.570 -0.232 0.000 2.710 12 I HA 0.073 4.087 4.170 -0.261 0.000 0.286 12 I C 0.036 176.070 176.117 -0.138 0.000 1.181 12 I CA -0.385 60.808 61.300 -0.180 0.000 1.430 12 I CB 0.526 38.426 38.000 -0.167 0.000 1.367 12 I HN 0.135 nan 8.210 nan 0.000 0.577 13 H N 7.601 126.741 119.070 0.118 0.000 2.690 13 H HA 0.216 4.617 4.556 -0.259 0.000 0.314 13 H C -1.023 174.529 175.328 0.373 0.000 1.069 13 H CA -0.064 56.103 56.048 0.198 0.000 1.436 13 H CB 0.784 30.660 29.762 0.189 0.000 1.462 13 H HN 0.401 nan 8.280 nan 0.000 0.511 14 F N 4.157 124.262 119.950 0.260 0.000 2.612 14 F HA 0.377 4.749 4.527 -0.259 0.000 0.332 14 F C -0.827 175.076 175.800 0.172 0.000 1.167 14 F CA -0.695 57.475 58.000 0.284 0.000 0.970 14 F CB 0.809 39.975 39.000 0.277 0.000 1.234 14 F HN 0.384 nan 8.300 nan 0.000 0.453 15 R N 3.055 123.057 120.500 -0.830 0.000 2.873 15 R HA 0.470 4.654 4.340 -0.261 0.000 0.264 15 R C 0.881 176.491 176.300 -1.149 0.000 1.026 15 R CA -1.133 54.380 56.100 -0.979 0.000 1.002 15 R CB 1.457 30.934 30.300 -1.371 0.000 1.174 15 R HN 0.596 nan 8.270 nan 0.000 0.488 16 R N 1.280 121.034 120.500 -1.243 0.000 2.105 16 R HA -0.150 4.034 4.340 -0.261 0.000 0.239 16 R C 1.579 177.583 176.300 -0.493 0.000 1.135 16 R CA 2.047 57.446 56.100 -1.169 0.000 0.967 16 R CB -0.421 29.338 30.300 -0.902 0.000 0.861 16 R HN 0.756 nan 8.270 nan 0.000 0.442 17 H N -1.806 117.041 119.070 -0.372 0.000 2.536 17 H HA 0.011 4.411 4.556 -0.260 0.000 0.276 17 H C -0.081 175.352 175.328 0.174 0.000 1.019 17 H CA 0.169 56.158 56.048 -0.098 0.000 1.159 17 H CB -0.124 29.598 29.762 -0.066 0.000 1.373 17 H HN 0.201 nan 8.280 nan 0.000 0.584 18 Y N 1.005 121.074 120.300 -0.386 0.000 2.532 18 Y HA 0.342 4.735 4.550 -0.262 0.000 0.283 18 Y C 0.374 176.302 175.900 0.047 0.000 1.181 18 Y CA -0.901 57.108 58.100 -0.151 0.000 1.256 18 Y CB 0.232 38.621 38.460 -0.119 0.000 1.112 18 Y HN 0.007 nan 8.280 nan 0.000 0.521 19 V N 1.074 121.085 119.914 0.161 0.000 2.588 19 V HA 0.631 4.594 4.120 -0.261 0.000 0.304 19 V C -0.402 175.765 176.094 0.121 0.000 1.042 19 V CA -1.116 61.295 62.300 0.185 0.000 0.877 19 V CB 2.917 34.875 31.823 0.225 0.000 0.996 19 V HN 0.202 nan 8.190 nan 0.000 0.425 20 R N 2.233 122.780 120.500 0.078 0.000 2.629 20 R HA 0.556 4.740 4.340 -0.261 0.000 0.266 20 R C -1.762 174.537 176.300 -0.002 0.000 1.051 20 R CA -0.742 55.411 56.100 0.088 0.000 0.895 20 R CB 1.705 32.060 30.300 0.093 0.000 1.246 20 R HN 0.832 nan 8.270 nan 0.000 0.459 21 H N 2.291 121.384 119.070 0.039 0.000 2.473 21 H HA 0.446 4.846 4.556 -0.260 0.000 0.327 21 H C -0.518 174.827 175.328 0.028 0.000 1.105 21 H CA -0.086 55.978 56.048 0.027 0.000 1.280 21 H CB 1.306 31.081 29.762 0.021 0.000 1.450 21 H HN 0.275 nan 8.280 nan 0.000 0.492 22 L N 5.184 126.475 121.223 0.112 0.000 2.334 22 L HA 0.445 4.629 4.340 -0.261 0.000 0.276 22 L C -2.029 174.889 176.870 0.080 0.000 1.014 22 L CA -2.089 52.801 54.840 0.083 0.000 0.815 22 L CB 1.830 43.924 42.059 0.059 0.000 1.268 22 L HN 0.533 nan 8.230 nan 0.000 0.428 23 P HA 0.089 nan 4.420 nan 0.000 0.275 23 P C -0.354 176.973 177.300 0.045 0.000 1.266 23 P CA -0.608 62.522 63.100 0.051 0.000 0.793 23 P CB 0.514 32.237 31.700 0.038 0.000 1.074 24 K N -0.120 120.302 120.400 0.037 0.000 2.555 24 K HA -0.073 4.091 4.320 -0.261 0.000 0.193 24 K C 0.653 177.271 176.600 0.029 0.000 1.032 24 K CA 1.213 57.521 56.287 0.034 0.000 1.004 24 K CB -0.229 32.287 32.500 0.027 0.000 0.804 24 K HN 0.151 nan 8.250 nan 0.000 0.496 25 E N 1.277 121.493 120.200 0.027 0.000 2.385 25 E HA -0.026 4.168 4.350 -0.261 0.000 0.194 25 E C 0.382 176.995 176.600 0.022 0.000 1.013 25 E CA 0.407 56.819 56.400 0.021 0.000 0.866 25 E CB 0.326 30.037 29.700 0.017 0.000 0.832 25 E HN 0.356 nan 8.360 nan 0.000 0.500 26 V N 0.508 120.441 119.914 0.030 0.000 2.655 26 V HA 0.199 4.162 4.120 -0.261 0.000 0.300 26 V C 0.529 176.639 176.094 0.026 0.000 1.044 26 V CA -0.690 61.629 62.300 0.032 0.000 1.095 26 V CB 0.989 32.840 31.823 0.047 0.000 0.952 26 V HN 0.132 nan 8.190 nan 0.000 0.485 27 S N 2.868 118.574 115.700 0.010 0.000 2.707 27 S HA 0.282 4.595 4.470 -0.261 0.000 0.276 27 S C 0.949 175.536 174.600 -0.020 0.000 1.179 27 S CA 0.220 58.412 58.200 -0.013 0.000 0.992 27 S CB 1.429 64.612 63.200 -0.029 0.000 1.030 27 S HN 0.931 nan 8.310 nan 0.000 0.554 28 Q N 0.621 120.365 119.800 -0.094 0.000 2.084 28 Q HA -0.197 3.986 4.340 -0.261 0.000 0.202 28 Q C 1.336 177.285 176.000 -0.085 0.000 0.978 28 Q CA 1.934 57.630 55.803 -0.178 0.000 0.844 28 Q CB -0.356 28.109 28.738 -0.455 0.000 0.898 28 Q HN 0.772 nan 8.270 nan 0.000 0.426 29 N N 1.000 119.652 118.700 -0.080 0.000 2.188 29 N HA -0.131 4.452 4.740 -0.261 0.000 0.184 29 N C 1.185 176.688 175.510 -0.011 0.000 1.018 29 N CA 1.431 54.452 53.050 -0.048 0.000 0.858 29 N CB -0.357 38.097 38.487 -0.055 0.000 0.989 29 N HN 0.322 nan 8.380 nan 0.000 0.426 30 D N 0.815 121.214 120.400 -0.002 0.000 2.104 30 D HA -0.086 4.397 4.640 -0.261 0.000 0.194 30 D C 2.085 178.409 176.300 0.040 0.000 0.994 30 D CA 0.624 54.634 54.000 0.017 0.000 0.830 30 D CB -0.285 40.526 40.800 0.019 0.000 0.959 30 D HN 0.288 nan 8.370 nan 0.000 0.452 31 I N 0.591 121.197 120.570 0.061 0.000 2.142 31 I HA -0.252 3.761 4.170 -0.261 0.000 0.240 31 I C 2.438 178.614 176.117 0.099 0.000 1.078 31 I CA 0.863 62.221 61.300 0.097 0.000 1.343 31 I CB -0.244 37.860 38.000 0.172 0.000 1.046 31 I HN -0.053 nan 8.210 nan 0.000 0.405 32 I N 0.628 121.256 120.570 0.097 0.000 2.208 32 I HA -0.316 3.698 4.170 -0.261 0.000 0.245 32 I C 2.533 178.690 176.117 0.067 0.000 1.097 32 I CA 1.583 62.934 61.300 0.086 0.000 1.363 32 I CB -0.396 37.630 38.000 0.044 0.000 1.051 32 I HN 0.166 nan 8.210 nan 0.000 0.413 33 K N 0.733 121.159 120.400 0.043 0.000 2.057 33 K HA -0.138 4.025 4.320 -0.261 0.000 0.207 33 K C 2.260 178.895 176.600 0.058 0.000 1.049 33 K CA 1.542 57.854 56.287 0.042 0.000 0.931 33 K CB -0.304 32.209 32.500 0.021 0.000 0.714 33 K HN 0.323 nan 8.250 nan 0.000 0.440 34 A N 1.124 123.979 122.820 0.058 0.000 1.969 34 A HA -0.091 4.073 4.320 -0.261 0.000 0.218 34 A C 2.008 179.634 177.584 0.070 0.000 1.169 34 A CA 1.183 53.256 52.037 0.061 0.000 0.635 34 A CB -0.386 18.649 19.000 0.058 0.000 0.810 34 A HN 0.158 nan 8.150 nan 0.000 0.445 35 L N -1.526 119.745 121.223 0.080 0.000 2.307 35 L HA 0.028 4.212 4.340 -0.261 0.000 0.211 35 L C 2.926 179.845 176.870 0.081 0.000 1.099 35 L CA 0.711 55.599 54.840 0.080 0.000 0.816 35 L CB -0.413 41.703 42.059 0.095 0.000 0.952 35 L HN 0.407 nan 8.230 nan 0.000 0.455 36 A N -0.390 122.507 122.820 0.130 0.000 1.969 36 A HA -0.210 3.953 4.320 -0.261 0.000 0.218 36 A C 2.506 180.139 177.584 0.082 0.000 1.169 36 A CA 1.753 53.898 52.037 0.180 0.000 0.635 36 A CB -0.541 18.631 19.000 0.287 0.000 0.810 36 A HN 0.351 nan 8.150 nan 0.000 0.445 37 S N 0.414 116.157 115.700 0.071 0.000 2.380 37 S HA -0.158 4.156 4.470 -0.261 0.000 0.229 37 S C 0.029 174.662 174.600 0.056 0.000 1.050 37 S CA 2.051 60.287 58.200 0.060 0.000 1.100 37 S CB -0.964 62.273 63.200 0.061 0.000 0.984 37 S HN 0.474 nan 8.310 nan 0.000 0.434 38 P HA -0.069 nan 4.420 nan 0.000 0.216 38 P C 1.554 178.881 177.300 0.046 0.000 1.150 38 P CA 1.151 64.337 63.100 0.145 0.000 0.837 38 P CB -0.293 31.529 31.700 0.204 0.000 0.786 39 L N -1.357 119.773 121.223 -0.155 0.000 2.072 39 L HA -0.089 4.094 4.340 -0.261 0.000 0.205 39 L C 2.761 179.567 176.870 -0.106 0.000 1.079 39 L CA 1.118 55.821 54.840 -0.227 0.000 0.752 39 L CB -0.863 40.983 42.059 -0.354 0.000 0.906 39 L HN -0.141 nan 8.230 nan 0.000 0.436 40 I N 0.392 120.930 120.570 -0.054 0.000 2.179 40 I HA -0.289 3.725 4.170 -0.261 0.000 0.242 40 I C 2.132 178.256 176.117 0.011 0.000 1.088 40 I CA 1.250 62.544 61.300 -0.011 0.000 1.357 40 I CB -0.404 37.616 38.000 0.034 0.000 1.051 40 I HN 0.338 nan 8.210 nan 0.000 0.409 41 N N 0.518 119.238 118.700 0.033 0.000 2.309 41 N HA -0.158 4.426 4.740 -0.261 0.000 0.182 41 N C 1.118 176.655 175.510 0.045 0.000 1.018 41 N CA 1.146 54.220 53.050 0.039 0.000 0.876 41 N CB -0.360 38.156 38.487 0.048 0.000 0.972 41 N HN 0.318 nan 8.380 nan 0.000 0.434 42 D N -0.722 119.723 120.400 0.074 0.000 2.339 42 D HA 0.164 4.647 4.640 -0.261 0.000 0.217 42 D C 0.981 177.293 176.300 0.020 0.000 1.050 42 D CA 0.243 54.292 54.000 0.082 0.000 0.856 42 D CB -0.098 40.823 40.800 0.201 0.000 0.922 42 D HN 0.278 nan 8.370 nan 0.000 0.518 43 G N 1.137 109.937 108.800 -0.001 0.000 2.179 43 G HA2 -0.323 3.480 3.960 -0.261 0.000 0.257 43 G HA3 -0.323 3.480 3.960 -0.261 0.000 0.257 43 G C 1.159 176.033 174.900 -0.044 0.000 1.010 43 G CA 0.655 45.743 45.100 -0.019 0.000 0.736 43 G HN 0.167 nan 8.290 nan 0.000 0.513 44 M N -0.684 118.875 119.600 -0.070 0.000 2.349 44 M HA 0.223 4.547 4.480 -0.261 0.000 0.266 44 M C 1.425 177.623 176.300 -0.169 0.000 1.076 44 M CA 1.679 56.919 55.300 -0.100 0.000 1.126 44 M CB -1.014 31.520 32.600 -0.109 0.000 1.392 44 M HN 0.911 nan 8.290 nan 0.000 0.440 45 V N -2.420 117.365 119.914 -0.215 0.000 3.130 45 V HA 0.713 4.677 4.120 -0.261 0.000 0.310 45 V C 0.147 176.196 176.094 -0.076 0.000 1.158 45 V CA -1.739 60.392 62.300 -0.282 0.000 1.029 45 V CB 1.560 32.867 31.823 -0.861 0.000 1.057 45 V HN 0.035 nan 8.190 nan 0.000 0.436 46 V N 0.656 120.606 119.914 0.060 0.000 3.432 46 V HA 0.323 4.286 4.120 -0.261 0.000 0.304 46 V C 1.851 178.027 176.094 0.137 0.000 1.107 46 V CA 0.821 63.202 62.300 0.134 0.000 1.153 46 V CB 0.601 32.567 31.823 0.238 0.000 1.072 46 V HN 1.719 nan 8.190 nan 0.000 0.485 47 S N 0.749 116.515 115.700 0.110 0.000 2.399 47 S HA -0.181 4.133 4.470 -0.261 0.000 0.231 47 S C 1.071 175.727 174.600 0.094 0.000 1.022 47 S CA 1.091 59.342 58.200 0.085 0.000 0.983 47 S CB -0.713 62.523 63.200 0.060 0.000 0.803 47 S HN 1.048 nan 8.310 nan 0.000 0.480 48 D N -0.110 120.353 120.400 0.104 0.000 2.358 48 D HA 0.099 4.583 4.640 -0.261 0.000 0.224 48 D C 1.029 177.349 176.300 0.034 0.000 1.123 48 D CA -0.578 53.436 54.000 0.023 0.000 0.833 48 D CB -0.739 40.030 40.800 -0.051 0.000 0.946 48 D HN 0.366 nan 8.370 nan 0.000 0.505 49 F N 2.398 122.347 119.950 -0.001 0.000 2.120 49 F HA -0.181 4.187 4.527 -0.265 0.000 0.300 49 F C 2.252 178.041 175.800 -0.018 0.000 1.095 49 F CA 1.713 59.720 58.000 0.011 0.000 1.249 49 F CB -0.219 38.799 39.000 0.030 0.000 0.995 49 F HN 0.104 nan 8.300 nan 0.000 0.480 50 A N -0.252 122.543 122.820 -0.043 0.000 1.902 50 A HA -0.203 3.960 4.320 -0.261 0.000 0.217 50 A C 2.102 179.561 177.584 -0.208 0.000 1.181 50 A CA 1.967 53.926 52.037 -0.130 0.000 0.623 50 A CB -0.992 18.001 19.000 -0.012 0.000 0.818 50 A HN 0.467 nan 8.150 nan 0.000 0.443 51 D N -1.341 118.921 120.400 -0.230 0.000 2.183 51 D HA -0.105 4.378 4.640 -0.261 0.000 0.203 51 D C 1.617 177.711 176.300 -0.344 0.000 0.969 51 D CA 0.926 54.759 54.000 -0.278 0.000 0.842 51 D CB -0.302 40.314 40.800 -0.306 0.000 0.957 51 D HN 0.552 nan 8.370 nan 0.000 0.484 52 H N 0.232 119.116 119.070 -0.311 0.000 2.389 52 H HA -0.030 4.370 4.556 -0.259 0.000 0.299 52 H C 2.375 177.534 175.328 -0.282 0.000 1.081 52 H CA 0.471 56.313 56.048 -0.344 0.000 1.345 52 H CB -0.099 29.278 29.762 -0.642 0.000 1.393 52 H HN 0.024 nan 8.280 nan 0.000 0.520 53 V N 1.081 120.816 119.914 -0.298 0.000 2.427 53 V HA -0.187 3.777 4.120 -0.261 0.000 0.248 53 V C 2.601 178.623 176.094 -0.120 0.000 1.051 53 V CA 1.205 63.348 62.300 -0.261 0.000 1.048 53 V CB -0.404 31.184 31.823 -0.392 0.000 0.666 53 V HN 0.254 nan 8.190 nan 0.000 0.456 54 I N -0.326 120.170 120.570 -0.125 0.000 2.233 54 I HA -0.198 3.815 4.170 -0.261 0.000 0.243 54 I C 2.539 178.624 176.117 -0.052 0.000 1.093 54 I CA 1.665 62.916 61.300 -0.083 0.000 1.380 54 I CB -0.521 37.421 38.000 -0.096 0.000 1.067 54 I HN 0.268 nan 8.210 nan 0.000 0.413 55 T N 0.607 115.130 114.554 -0.051 0.000 2.759 55 T HA -0.206 3.988 4.350 -0.261 0.000 0.269 55 T C 2.093 176.829 174.700 0.060 0.000 1.042 55 T CA 1.169 63.267 62.100 -0.003 0.000 1.140 55 T CB -0.248 68.618 68.868 -0.003 0.000 0.864 55 T HN 0.247 nan 8.240 nan 0.000 0.455 56 R N 1.234 121.776 120.500 0.069 0.000 2.066 56 R HA -0.098 4.086 4.340 -0.261 0.000 0.232 56 R C 2.270 178.670 176.300 0.166 0.000 1.131 56 R CA 1.814 57.999 56.100 0.143 0.000 0.955 56 R CB -0.531 29.802 30.300 0.055 0.000 0.851 56 R HN 0.295 nan 8.270 nan 0.000 0.432 57 E N 1.075 121.321 120.200 0.078 0.000 2.097 57 E HA -0.208 3.986 4.350 -0.261 0.000 0.196 57 E C 1.965 178.594 176.600 0.048 0.000 1.000 57 E CA 1.874 58.319 56.400 0.075 0.000 0.804 57 E CB -0.142 29.576 29.700 0.030 0.000 0.740 57 E HN 0.495 nan 8.360 nan 0.000 0.454 58 Q N -0.777 119.031 119.800 0.014 0.000 2.297 58 Q HA -0.027 4.156 4.340 -0.261 0.000 0.204 58 Q C 1.314 177.292 176.000 -0.038 0.000 0.962 58 Q CA 0.988 56.777 55.803 -0.022 0.000 0.879 58 Q CB 0.114 28.832 28.738 -0.034 0.000 0.947 58 Q HN 0.239 nan 8.270 nan 0.000 0.462 59 N N -0.737 117.951 118.700 -0.020 0.000 2.510 59 N HA 0.070 4.653 4.740 -0.261 0.000 0.186 59 N C -0.453 174.802 175.510 -0.424 0.000 1.051 59 N CA 0.581 53.508 53.050 -0.205 0.000 0.877 59 N CB 0.642 39.024 38.487 -0.175 0.000 1.183 59 N HN 0.053 nan 8.380 nan 0.000 0.443 60 F N 2.292 122.248 119.950 0.010 0.000 2.550 60 F HA 0.407 4.782 4.527 -0.254 0.000 0.348 60 F C -2.183 173.638 175.800 0.034 0.000 1.219 60 F CA -1.993 56.018 58.000 0.019 0.000 1.203 60 F CB 1.539 40.545 39.000 0.010 0.000 1.436 60 F HN -0.179 nan 8.300 nan 0.000 0.541 61 P HA 0.094 nan 4.420 nan 0.000 0.272 61 P C 0.489 177.907 177.300 0.197 0.000 1.240 61 P CA -0.027 63.169 63.100 0.160 0.000 0.791 61 P CB 1.213 32.984 31.700 0.118 0.000 0.978 62 T N -3.683 111.014 114.554 0.239 0.000 3.339 62 T HA 0.340 4.533 4.350 -0.261 0.000 0.292 62 T C 0.717 175.531 174.700 0.190 0.000 1.012 62 T CA -0.527 61.710 62.100 0.228 0.000 0.937 62 T CB -0.719 68.298 68.868 0.249 0.000 1.164 62 T HN 0.460 nan 8.240 nan 0.000 0.509 63 G N 1.804 110.724 108.800 0.200 0.000 2.364 63 G HA2 0.555 4.359 3.960 -0.261 0.000 0.267 63 G HA3 0.555 4.359 3.960 -0.261 0.000 0.267 63 G C -0.438 174.519 174.900 0.095 0.000 1.233 63 G CA -0.578 44.601 45.100 0.132 0.000 0.885 63 G HN 0.596 nan 8.290 nan 0.000 0.490 64 L N 5.099 126.357 121.223 0.059 0.000 2.294 64 L HA 0.324 4.508 4.340 -0.261 0.000 0.283 64 L C -1.944 174.952 176.870 0.043 0.000 1.015 64 L CA -2.087 52.788 54.840 0.058 0.000 0.831 64 L CB 2.502 44.598 42.059 0.061 0.000 1.217 64 L HN 0.373 nan 8.230 nan 0.000 0.420 65 P HA 0.074 nan 4.420 nan 0.000 0.256 65 P C -0.503 176.812 177.300 0.026 0.000 1.688 65 P CA -0.036 63.086 63.100 0.036 0.000 1.162 65 P CB 0.275 31.998 31.700 0.038 0.000 1.870 66 V N 0.480 120.408 119.914 0.022 0.000 2.547 66 V HA 0.553 4.516 4.120 -0.261 0.000 0.299 66 V C 0.126 176.229 176.094 0.014 0.000 1.040 66 V CA -0.875 61.434 62.300 0.015 0.000 0.913 66 V CB 2.455 34.287 31.823 0.015 0.000 0.992 66 V HN 0.122 nan 8.190 nan 0.000 0.449 67 E N 4.452 124.658 120.200 0.009 0.000 2.204 67 E HA 0.431 4.624 4.350 -0.261 0.000 0.276 67 E C -2.002 174.603 176.600 0.008 0.000 0.974 67 E CA -1.830 54.576 56.400 0.009 0.000 0.815 67 E CB 2.263 31.968 29.700 0.007 0.000 1.119 67 E HN 0.652 nan 8.360 nan 0.000 0.393 68 P HA 0.037 nan 4.420 nan 0.000 0.257 68 P C 0.341 177.648 177.300 0.011 0.000 1.241 68 P CA 0.224 63.331 63.100 0.010 0.000 0.816 68 P CB 0.572 32.278 31.700 0.009 0.000 1.150 69 V N 0.424 120.346 119.914 0.012 0.000 2.313 69 V HA 0.748 4.712 4.120 -0.261 0.000 0.278 69 V C 0.218 176.317 176.094 0.008 0.000 1.017 69 V CA -0.707 61.598 62.300 0.008 0.000 0.823 69 V CB 0.491 32.317 31.823 0.006 0.000 1.010 69 V HN 0.111 nan 8.190 nan 0.000 0.443 70 G N 5.236 114.038 108.800 0.003 0.000 2.491 70 G HA2 0.463 4.266 3.960 -0.261 0.000 0.238 70 G HA3 0.463 4.266 3.960 -0.261 0.000 0.238 70 G C -0.573 174.308 174.900 -0.033 0.000 1.277 70 G CA 0.006 45.104 45.100 -0.003 0.000 0.851 70 G HN 1.029 nan 8.290 nan 0.000 0.573 71 V N 0.595 120.491 119.914 -0.030 0.000 3.040 71 V HA 0.854 4.817 4.120 -0.261 0.000 0.312 71 V C 0.205 176.233 176.094 -0.111 0.000 1.115 71 V CA -0.420 61.854 62.300 -0.042 0.000 0.998 71 V CB 1.932 33.819 31.823 0.107 0.000 1.042 71 V HN 1.261 nan 8.190 nan 0.000 0.433 72 A N 3.076 125.777 122.820 -0.199 0.000 2.498 72 A HA 0.907 5.070 4.320 -0.261 0.000 0.298 72 A C -0.696 176.896 177.584 0.013 0.000 1.075 72 A CA -0.537 51.368 52.037 -0.221 0.000 0.714 72 A CB 1.583 20.070 19.000 -0.855 0.000 1.299 72 A HN 1.158 nan 8.150 nan 0.000 0.407 73 I N -0.568 120.087 120.570 0.141 0.000 2.954 73 I HA 0.367 4.381 4.170 -0.261 0.000 0.312 73 I C -2.681 173.653 176.117 0.362 0.000 1.391 73 I CA -2.019 59.438 61.300 0.261 0.000 0.906 73 I CB 1.112 39.262 38.000 0.249 0.000 2.079 73 I HN 0.197 nan 8.210 nan 0.000 0.618 74 P HA 0.160 nan 4.420 nan 0.000 0.271 74 P C -0.689 176.810 177.300 0.332 0.000 1.216 74 P CA 0.938 64.204 63.100 0.276 0.000 0.771 74 P CB 0.588 32.435 31.700 0.246 0.000 0.864 75 H N -0.262 118.891 119.070 0.138 0.000 2.918 75 H HA 0.650 5.051 4.556 -0.258 0.000 0.303 75 H C -1.529 173.853 175.328 0.090 0.000 1.380 75 H CA -0.690 55.433 56.048 0.124 0.000 1.134 75 H CB 1.147 30.997 29.762 0.147 0.000 1.842 75 H HN 0.411 nan 8.280 nan 0.000 0.533 76 T N -1.023 113.620 114.554 0.148 0.000 2.654 76 T HA 0.233 4.426 4.350 -0.261 0.000 0.289 76 T C -1.149 173.693 174.700 0.236 0.000 1.062 76 T CA -0.486 61.698 62.100 0.140 0.000 1.041 76 T CB 1.906 70.802 68.868 0.047 0.000 1.417 76 T HN 0.669 nan 8.240 nan 0.000 0.510 77 D N 0.409 121.008 120.400 0.332 0.000 2.443 77 D HA 0.176 4.660 4.640 -0.261 0.000 0.239 77 D C 1.554 177.801 176.300 -0.088 0.000 1.136 77 D CA 0.901 55.045 54.000 0.240 0.000 0.879 77 D CB 0.914 41.827 40.800 0.188 0.000 1.195 77 D HN 0.480 nan 8.370 nan 0.000 0.443 78 S N 3.122 118.586 115.700 -0.393 0.000 2.440 78 S HA -0.288 4.026 4.470 -0.261 0.000 0.238 78 S C 1.641 176.097 174.600 -0.241 0.000 1.010 78 S CA 1.252 59.205 58.200 -0.412 0.000 0.972 78 S CB -0.442 62.426 63.200 -0.554 0.000 0.774 78 S HN 0.708 nan 8.310 nan 0.000 0.501 79 K N -0.047 120.176 120.400 -0.294 0.000 2.360 79 K HA -0.101 4.062 4.320 -0.261 0.000 0.201 79 K C 0.941 177.347 176.600 -0.324 0.000 1.046 79 K CA 1.175 57.255 56.287 -0.345 0.000 0.945 79 K CB -0.511 31.715 32.500 -0.457 0.000 0.750 79 K HN 0.473 nan 8.250 nan 0.000 0.464 80 Y N 1.192 121.475 120.300 -0.029 0.000 2.466 80 Y HA 0.191 4.585 4.550 -0.259 0.000 0.272 80 Y C 0.406 176.318 175.900 0.020 0.000 1.169 80 Y CA -0.609 57.513 58.100 0.037 0.000 1.285 80 Y CB 0.536 39.075 38.460 0.132 0.000 1.078 80 Y HN -0.198 nan 8.280 nan 0.000 0.523 81 V N 0.660 120.601 119.914 0.046 0.000 2.398 81 V HA 0.269 4.233 4.120 -0.261 0.000 0.286 81 V C 0.433 176.486 176.094 -0.067 0.000 1.026 81 V CA -0.745 61.515 62.300 -0.067 0.000 0.868 81 V CB 1.829 33.587 31.823 -0.107 0.000 0.982 81 V HN 0.041 nan 8.190 nan 0.000 0.443 82 R N 1.714 122.174 120.500 -0.067 0.000 2.075 82 R HA 0.200 4.384 4.340 -0.261 0.000 0.220 82 R C 0.438 176.720 176.300 -0.029 0.000 1.118 82 R CA 0.991 57.066 56.100 -0.042 0.000 0.986 82 R CB 0.113 30.394 30.300 -0.032 0.000 0.884 82 R HN 0.737 nan 8.270 nan 0.000 0.439 83 Q N 0.268 120.054 119.800 -0.024 0.000 2.397 83 Q HA 0.338 4.521 4.340 -0.261 0.000 0.275 83 Q C -1.262 174.767 176.000 0.048 0.000 1.090 83 Q CA -1.099 54.731 55.803 0.045 0.000 0.809 83 Q CB 2.002 30.800 28.738 0.100 0.000 1.362 83 Q HN 0.025 nan 8.270 nan 0.000 0.431 84 N N 0.871 119.609 118.700 0.064 0.000 2.492 84 N HA 0.502 5.085 4.740 -0.261 0.000 0.262 84 N C -1.030 174.537 175.510 0.095 0.000 1.202 84 N CA 0.314 53.373 53.050 0.014 0.000 0.926 84 N CB 1.099 39.560 38.487 -0.044 0.000 1.078 84 N HN 0.683 nan 8.380 nan 0.000 0.454 85 A N 0.495 123.345 122.820 0.049 0.000 2.608 85 A HA 0.660 4.823 4.320 -0.261 0.000 0.292 85 A C -1.343 176.293 177.584 0.086 0.000 1.066 85 A CA -0.637 51.478 52.037 0.130 0.000 0.676 85 A CB 1.165 20.232 19.000 0.112 0.000 1.277 85 A HN 0.471 nan 8.150 nan 0.000 0.413 86 I N 0.449 121.140 120.570 0.201 0.000 2.533 86 I HA 0.837 4.850 4.170 -0.261 0.000 0.290 86 I C -0.458 175.838 176.117 0.298 0.000 1.056 86 I CA -0.094 61.328 61.300 0.204 0.000 1.057 86 I CB 1.351 39.443 38.000 0.152 0.000 1.240 86 I HN 1.315 nan 8.210 nan 0.000 0.423 87 S N 5.129 120.942 115.700 0.189 0.000 2.519 87 S HA 0.829 5.142 4.470 -0.261 0.000 0.309 87 S C -1.105 173.624 174.600 0.214 0.000 1.100 87 S CA -0.461 57.839 58.200 0.168 0.000 1.059 87 S CB 1.343 64.536 63.200 -0.012 0.000 1.008 87 S HN 0.830 nan 8.310 nan 0.000 0.478 88 V N 4.000 124.063 119.914 0.248 0.000 2.448 88 V HA 0.779 4.743 4.120 -0.261 0.000 0.295 88 V C 0.675 176.779 176.094 0.018 0.000 1.025 88 V CA -0.509 61.859 62.300 0.114 0.000 0.859 88 V CB 1.503 33.458 31.823 0.219 0.000 0.988 88 V HN 0.952 nan 8.190 nan 0.000 0.431 89 G N 4.929 113.674 108.800 -0.092 0.000 2.513 89 G HA2 0.718 4.522 3.960 -0.261 0.000 0.317 89 G HA3 0.718 4.522 3.960 -0.261 0.000 0.317 89 G C -1.049 173.737 174.900 -0.189 0.000 1.277 89 G CA -0.516 44.523 45.100 -0.101 0.000 0.955 89 G HN 0.450 nan 8.290 nan 0.000 0.484 90 I N 2.703 123.130 120.570 -0.238 0.000 2.362 90 I HA 0.318 4.332 4.170 -0.261 0.000 0.289 90 I C -0.067 175.980 176.117 -0.117 0.000 0.994 90 I CA -0.540 60.605 61.300 -0.258 0.000 1.158 90 I CB 1.344 39.040 38.000 -0.507 0.000 1.315 90 I HN 0.227 nan 8.210 nan 0.000 0.451 91 L N 4.754 125.945 121.223 -0.053 0.000 2.312 91 L HA 0.479 4.662 4.340 -0.261 0.000 0.281 91 L C 1.513 178.407 176.870 0.040 0.000 1.070 91 L CA -0.424 54.423 54.840 0.011 0.000 0.805 91 L CB 1.489 43.560 42.059 0.021 0.000 1.174 91 L HN 0.711 nan 8.230 nan 0.000 0.434 92 A N 3.002 125.859 122.820 0.062 0.000 1.877 92 A HA -0.114 4.049 4.320 -0.261 0.000 0.216 92 A C 0.810 178.420 177.584 0.043 0.000 1.186 92 A CA 1.316 53.391 52.037 0.062 0.000 0.620 92 A CB -0.238 18.796 19.000 0.057 0.000 0.822 92 A HN 0.861 nan 8.150 nan 0.000 0.443 93 E N -0.450 119.775 120.200 0.041 0.000 2.336 93 E HA 0.553 4.746 4.350 -0.261 0.000 0.267 93 E C -3.158 173.467 176.600 0.043 0.000 0.906 93 E CA -2.680 53.742 56.400 0.036 0.000 0.781 93 E CB 1.690 31.410 29.700 0.033 0.000 1.261 93 E HN -0.010 nan 8.360 nan 0.000 0.436 94 P HA 0.077 nan 4.420 nan 0.000 0.268 94 P C -0.928 176.418 177.300 0.078 0.000 1.205 94 P CA -0.315 62.817 63.100 0.054 0.000 0.771 94 P CB 0.777 32.505 31.700 0.046 0.000 0.858 95 V N 3.634 123.623 119.914 0.125 0.000 2.531 95 V HA 0.253 4.216 4.120 -0.261 0.000 0.301 95 V C 0.005 176.249 176.094 0.248 0.000 1.034 95 V CA -0.838 61.559 62.300 0.162 0.000 0.865 95 V CB 1.668 33.614 31.823 0.204 0.000 0.995 95 V HN 0.447 nan 8.190 nan 0.000 0.424 96 N N 3.599 122.393 118.700 0.155 0.000 2.475 96 N HA 0.371 4.955 4.740 -0.261 0.000 0.267 96 N C -0.920 174.715 175.510 0.209 0.000 1.169 96 N CA 0.253 53.405 53.050 0.170 0.000 0.947 96 N CB 0.496 39.025 38.487 0.071 0.000 1.061 96 N HN 0.395 nan 8.380 nan 0.000 0.466 97 F N 0.443 120.408 119.950 0.024 0.000 2.522 97 F HA 0.296 4.666 4.527 -0.261 0.000 0.324 97 F C 1.093 176.910 175.800 0.029 0.000 1.077 97 F CA -0.970 57.047 58.000 0.029 0.000 0.944 97 F CB 1.029 40.054 39.000 0.043 0.000 1.175 97 F HN 0.275 nan 8.300 nan 0.000 0.468 98 E N 0.939 121.234 120.200 0.157 0.000 2.398 98 E HA -0.022 4.171 4.350 -0.261 0.000 0.263 98 E C -0.575 176.105 176.600 0.133 0.000 1.046 98 E CA -0.270 56.194 56.400 0.105 0.000 0.908 98 E CB 0.525 30.255 29.700 0.051 0.000 0.963 98 E HN 0.398 nan 8.360 nan 0.000 0.431 99 D N 1.260 121.717 120.400 0.095 0.000 2.417 99 D HA -0.002 4.481 4.640 -0.261 0.000 0.250 99 D C 0.503 176.858 176.300 0.091 0.000 1.166 99 D CA 0.071 54.124 54.000 0.089 0.000 0.881 99 D CB 1.277 42.115 40.800 0.064 0.000 1.164 99 D HN 0.520 nan 8.370 nan 0.000 0.467 100 A N 3.553 126.436 122.820 0.106 0.000 2.019 100 A HA -0.057 4.107 4.320 -0.261 0.000 0.219 100 A C 1.931 179.572 177.584 0.094 0.000 1.164 100 A CA 1.542 53.648 52.037 0.116 0.000 0.644 100 A CB -0.308 18.772 19.000 0.132 0.000 0.805 100 A HN 0.650 nan 8.150 nan 0.000 0.449 101 G N -2.042 106.803 108.800 0.075 0.000 2.813 101 G HA2 0.335 4.138 3.960 -0.261 0.000 0.209 101 G HA3 0.335 4.138 3.960 -0.261 0.000 0.209 101 G C 1.181 176.110 174.900 0.048 0.000 1.150 101 G CA 0.579 45.715 45.100 0.061 0.000 0.785 101 G HN 1.630 nan 8.290 nan 0.000 0.535 102 G N -0.477 108.350 108.800 0.045 0.000 2.176 102 G HA2 -0.241 3.562 3.960 -0.261 0.000 0.253 102 G HA3 -0.241 3.562 3.960 -0.261 0.000 0.253 102 G C 0.230 175.143 174.900 0.022 0.000 0.979 102 G CA 0.117 45.233 45.100 0.027 0.000 0.641 102 G HN 0.437 nan 8.290 nan 0.000 0.530 103 E N 0.609 120.826 120.200 0.029 0.000 2.418 103 E HA 0.189 4.382 4.350 -0.261 0.000 0.261 103 E C -0.800 175.814 176.600 0.022 0.000 1.070 103 E CA -0.619 55.796 56.400 0.025 0.000 0.931 103 E CB 0.927 30.644 29.700 0.029 0.000 0.954 103 E HN 0.272 nan 8.360 nan 0.000 0.439 104 P HA -0.032 nan 4.420 nan 0.000 0.220 104 P C -0.152 177.159 177.300 0.018 0.000 1.152 104 P CA 0.749 63.857 63.100 0.013 0.000 0.812 104 P CB 0.396 32.102 31.700 0.009 0.000 0.792 105 D N 2.010 122.423 120.400 0.022 0.000 2.308 105 D HA 0.184 4.667 4.640 -0.261 0.000 0.251 105 D C -1.844 174.478 176.300 0.037 0.000 1.127 105 D CA -1.354 52.661 54.000 0.026 0.000 0.876 105 D CB 0.434 41.248 40.800 0.025 0.000 1.176 105 D HN 0.191 nan 8.370 nan 0.000 0.446 106 P HA 0.067 nan 4.420 nan 0.000 0.272 106 P C -0.463 176.879 177.300 0.071 0.000 1.240 106 P CA -0.435 62.701 63.100 0.060 0.000 0.791 106 P CB 0.748 32.480 31.700 0.054 0.000 0.978 107 V N 2.920 122.895 119.914 0.101 0.000 2.370 107 V HA 0.237 4.200 4.120 -0.261 0.000 0.279 107 V C -2.011 174.147 176.094 0.105 0.000 1.029 107 V CA -1.794 60.561 62.300 0.092 0.000 0.870 107 V CB 1.062 32.940 31.823 0.091 0.000 0.984 107 V HN 0.532 nan 8.190 nan 0.000 0.451 108 P HA 0.167 nan 4.420 nan 0.000 0.268 108 P C -0.312 177.018 177.300 0.050 0.000 1.541 108 P CA 0.003 63.145 63.100 0.071 0.000 1.093 108 P CB 0.540 32.269 31.700 0.048 0.000 1.551 109 V N 5.764 125.716 119.914 0.062 0.000 2.555 109 V HA 0.165 4.128 4.120 -0.261 0.000 0.286 109 V C 1.628 177.707 176.094 -0.025 0.000 1.044 109 V CA 0.154 62.431 62.300 -0.037 0.000 1.026 109 V CB 1.067 32.762 31.823 -0.214 0.000 0.981 109 V HN 0.422 nan 8.190 nan 0.000 0.480 110 R N 2.623 123.088 120.500 -0.058 0.000 2.369 110 R HA 0.300 4.483 4.340 -0.261 0.000 0.210 110 R C -0.467 175.766 176.300 -0.111 0.000 0.881 110 R CA 0.342 56.410 56.100 -0.053 0.000 1.031 110 R CB 1.029 31.311 30.300 -0.030 0.000 1.184 110 R HN 0.497 nan 8.270 nan 0.000 0.581 111 V N 2.074 121.889 119.914 -0.166 0.000 2.483 111 V HA 0.379 4.342 4.120 -0.261 0.000 0.297 111 V C -0.340 175.530 176.094 -0.373 0.000 1.027 111 V CA -0.877 61.252 62.300 -0.285 0.000 0.855 111 V CB 2.469 34.109 31.823 -0.306 0.000 0.995 111 V HN -0.244 nan 8.190 nan 0.000 0.424 112 V N 5.220 124.903 119.914 -0.385 0.000 2.398 112 V HA 0.497 4.461 4.120 -0.261 0.000 0.286 112 V C -0.699 175.180 176.094 -0.358 0.000 1.026 112 V CA -0.423 61.692 62.300 -0.308 0.000 0.868 112 V CB 1.382 33.108 31.823 -0.162 0.000 0.982 112 V HN 0.689 nan 8.190 nan 0.000 0.443 113 F N 4.631 124.595 119.950 0.024 0.000 2.291 113 F HA 0.490 4.864 4.527 -0.255 0.000 0.368 113 F C 0.371 176.230 175.800 0.098 0.000 1.085 113 F CA -0.464 57.581 58.000 0.075 0.000 1.165 113 F CB 1.195 40.248 39.000 0.088 0.000 1.429 113 F HN 0.422 nan 8.300 nan 0.000 0.503 114 M N 5.271 125.019 119.600 0.247 0.000 2.184 114 M HA 0.381 4.705 4.480 -0.261 0.000 0.351 114 M C -1.390 175.052 176.300 0.237 0.000 1.395 114 M CA 0.071 55.517 55.300 0.243 0.000 1.117 114 M CB 0.362 33.091 32.600 0.216 0.000 1.708 114 M HN 0.451 nan 8.290 nan 0.000 0.468 115 L N 5.498 126.868 121.223 0.244 0.000 2.307 115 L HA 0.695 4.879 4.340 -0.261 0.000 0.284 115 L C -0.261 176.724 176.870 0.191 0.000 1.023 115 L CA -0.810 54.119 54.840 0.148 0.000 0.810 115 L CB 1.571 43.642 42.059 0.021 0.000 1.231 115 L HN 0.845 nan 8.230 nan 0.000 0.423 116 A N 5.828 128.688 122.820 0.066 0.000 2.431 116 A HA 0.685 4.848 4.320 -0.261 0.000 0.318 116 A C -0.714 176.820 177.584 -0.082 0.000 1.330 116 A CA -0.358 51.672 52.037 -0.012 0.000 0.804 116 A CB 0.335 19.214 19.000 -0.203 0.000 1.135 116 A HN 0.660 nan 8.150 nan 0.000 0.483 117 L N 2.308 123.448 121.223 -0.138 0.000 2.313 117 L HA 0.476 4.660 4.340 -0.261 0.000 0.283 117 L C 1.454 178.173 176.870 -0.251 0.000 1.013 117 L CA -0.572 54.148 54.840 -0.200 0.000 0.816 117 L CB 2.071 43.972 42.059 -0.262 0.000 1.236 117 L HN 0.756 nan 8.230 nan 0.000 0.419 118 G N 1.660 110.353 108.800 -0.177 0.000 2.572 118 G HA2 -0.117 3.687 3.960 -0.261 0.000 0.216 118 G HA3 -0.117 3.687 3.960 -0.261 0.000 0.216 118 G C 0.458 175.237 174.900 -0.202 0.000 1.133 118 G CA 0.246 45.245 45.100 -0.169 0.000 0.791 118 G HN 0.522 nan 8.290 nan 0.000 0.538 119 N N -1.371 117.206 118.700 -0.206 0.000 2.371 119 N HA 0.134 4.718 4.740 -0.261 0.000 0.291 119 N C -0.046 175.381 175.510 -0.137 0.000 1.053 119 N CA -0.973 51.967 53.050 -0.183 0.000 0.870 119 N CB 1.087 39.511 38.487 -0.106 0.000 1.503 119 N HN 0.078 nan 8.380 nan 0.000 0.485 120 W N 2.422 123.620 121.300 -0.168 0.000 2.465 120 W HA 0.062 4.540 4.660 -0.303 0.000 0.268 120 W C 1.394 177.953 176.519 0.066 0.000 1.242 120 W CA 0.270 57.572 57.345 -0.072 0.000 1.248 120 W CB -0.098 29.307 29.460 -0.092 0.000 1.118 120 W HN 0.570 nan 8.180 nan 0.000 0.587 121 F N -0.022 120.049 119.950 0.201 0.000 2.494 121 F HA -0.197 4.335 4.527 0.009 0.000 0.298 121 F C 1.704 177.547 175.800 0.073 0.000 1.106 121 F CA 0.221 58.287 58.000 0.111 0.000 1.452 121 F CB -0.224 38.813 39.000 0.063 0.000 1.085 121 F HN -0.136 nan 8.300 nan 0.000 0.569 122 D N 0.367 120.897 120.400 0.217 0.000 2.317 122 D HA -0.078 4.405 4.640 -0.261 0.000 0.211 122 D C 2.078 178.436 176.300 0.097 0.000 0.966 122 D CA 0.530 54.593 54.000 0.106 0.000 0.876 122 D CB -0.024 40.788 40.800 0.019 0.000 0.927 122 D HN 0.281 nan 8.370 nan 0.000 0.519 123 I N 0.859 121.525 120.570 0.161 0.000 2.493 123 I HA -0.208 3.806 4.170 -0.261 0.000 0.254 123 I C 1.957 178.156 176.117 0.137 0.000 1.160 123 I CA 1.254 62.641 61.300 0.146 0.000 1.445 123 I CB -0.078 38.097 38.000 0.292 0.000 1.086 123 I HN -0.150 nan 8.210 nan 0.000 0.433 124 T N 0.547 115.186 114.554 0.142 0.000 2.701 124 T HA -0.173 4.020 4.350 -0.261 0.000 0.263 124 T C 1.906 176.693 174.700 0.145 0.000 1.040 124 T CA 1.560 63.731 62.100 0.118 0.000 1.147 124 T CB -0.491 68.413 68.868 0.060 0.000 0.865 124 T HN 0.474 nan 8.240 nan 0.000 0.426 125 N N 1.107 119.876 118.700 0.114 0.000 2.061 125 N HA -0.145 4.439 4.740 -0.261 0.000 0.193 125 N C 1.899 177.520 175.510 0.184 0.000 1.030 125 N CA 1.602 54.739 53.050 0.144 0.000 0.856 125 N CB -0.315 38.211 38.487 0.066 0.000 1.023 125 N HN 0.219 nan 8.380 nan 0.000 0.424 126 V N 1.132 121.107 119.914 0.101 0.000 2.307 126 V HA -0.188 3.775 4.120 -0.261 0.000 0.245 126 V C 2.834 179.020 176.094 0.154 0.000 1.045 126 V CA 1.191 63.530 62.300 0.066 0.000 1.024 126 V CB -0.763 31.046 31.823 -0.024 0.000 0.651 126 V HN 0.209 nan 8.190 nan 0.000 0.449 127 L N -1.174 120.135 121.223 0.144 0.000 2.017 127 L HA -0.189 3.995 4.340 -0.261 0.000 0.208 127 L C 2.269 179.253 176.870 0.190 0.000 1.073 127 L CA 2.253 57.178 54.840 0.142 0.000 0.745 127 L CB -1.681 40.465 42.059 0.145 0.000 0.894 127 L HN 0.803 nan 8.230 nan 0.000 0.432 128 W N -1.063 120.263 121.300 0.043 0.000 2.305 128 W HA -0.344 4.169 4.660 -0.245 0.000 0.308 128 W C 2.497 179.030 176.519 0.023 0.000 1.226 128 W CA 1.863 59.222 57.345 0.024 0.000 1.253 128 W CB -0.398 29.082 29.460 0.032 0.000 1.146 128 W HN 0.504 nan 8.180 nan 0.000 0.507 129 W N 1.214 122.436 121.300 -0.131 0.000 2.381 129 W HA -0.193 4.307 4.660 -0.266 0.000 0.301 129 W C 2.288 178.590 176.519 -0.361 0.000 1.205 129 W CA 1.856 59.023 57.345 -0.298 0.000 1.285 129 W CB -0.779 28.564 29.460 -0.195 0.000 1.133 129 W HN -0.278 nan 8.180 nan 0.000 0.521 130 I N 0.793 121.310 120.570 -0.088 0.000 2.264 130 I HA -0.358 3.656 4.170 -0.261 0.000 0.248 130 I C 2.176 178.046 176.117 -0.411 0.000 1.111 130 I CA 1.538 62.633 61.300 -0.342 0.000 1.382 130 I CB -1.401 36.500 38.000 -0.165 0.000 1.060 130 I HN 0.126 nan 8.210 nan 0.000 0.418 131 M N 0.045 119.455 119.600 -0.316 0.000 2.080 131 M HA -0.240 4.083 4.480 -0.261 0.000 0.260 131 M C 2.052 178.079 176.300 -0.456 0.000 1.068 131 M CA 1.761 56.872 55.300 -0.316 0.000 1.109 131 M CB -1.527 30.910 32.600 -0.271 0.000 1.342 131 M HN 0.220 nan 8.290 nan 0.000 0.405 132 D N 0.184 120.189 120.400 -0.659 0.000 2.123 132 D HA -0.122 4.362 4.640 -0.261 0.000 0.196 132 D C 1.934 177.847 176.300 -0.645 0.000 0.992 132 D CA 1.137 54.728 54.000 -0.682 0.000 0.833 132 D CB 0.305 40.619 40.800 -0.810 0.000 0.954 132 D HN 0.092 nan 8.370 nan 0.000 0.455 133 V N 1.137 120.565 119.914 -0.809 0.000 2.273 133 V HA -0.146 3.817 4.120 -0.261 0.000 0.242 133 V C 2.458 178.329 176.094 -0.372 0.000 1.035 133 V CA 1.558 63.388 62.300 -0.783 0.000 1.013 133 V CB -0.614 30.568 31.823 -1.069 0.000 0.652 133 V HN 0.444 nan 8.190 nan 0.000 0.452 134 I N -1.220 119.187 120.570 -0.272 0.000 2.850 134 I HA -0.172 3.841 4.170 -0.261 0.000 0.266 134 I C 1.928 177.996 176.117 -0.082 0.000 1.257 134 I CA 1.126 62.379 61.300 -0.078 0.000 1.465 134 I CB -0.492 37.490 38.000 -0.029 0.000 1.091 134 I HN 0.232 nan 8.210 nan 0.000 0.467 135 Q N 0.059 119.766 119.800 -0.155 0.000 2.360 135 Q HA 0.060 4.243 4.340 -0.261 0.000 0.202 135 Q C 0.353 176.288 176.000 -0.109 0.000 0.915 135 Q CA 0.386 56.115 55.803 -0.124 0.000 0.943 135 Q CB -0.558 28.083 28.738 -0.161 0.000 1.064 135 Q HN 0.601 nan 8.270 nan 0.000 0.511 136 D N 0.897 121.226 120.400 -0.118 0.000 2.468 136 D HA 0.086 4.570 4.640 -0.261 0.000 0.218 136 D C 0.680 176.998 176.300 0.031 0.000 1.155 136 D CA -0.045 53.914 54.000 -0.069 0.000 0.924 136 D CB 0.540 41.256 40.800 -0.139 0.000 1.029 136 D HN 0.331 nan 8.370 nan 0.000 0.515 137 E N 1.818 122.026 120.200 0.014 0.000 2.077 137 E HA -0.206 3.987 4.350 -0.261 0.000 0.193 137 E C 1.518 178.145 176.600 0.046 0.000 0.989 137 E CA 1.611 58.026 56.400 0.027 0.000 0.800 137 E CB 0.127 29.832 29.700 0.008 0.000 0.746 137 E HN 0.707 nan 8.360 nan 0.000 0.452 138 D N 0.688 121.120 120.400 0.053 0.000 2.183 138 D HA -0.115 4.369 4.640 -0.261 0.000 0.203 138 D C 1.663 178.010 176.300 0.078 0.000 0.969 138 D CA 0.702 54.733 54.000 0.052 0.000 0.842 138 D CB -0.673 40.154 40.800 0.045 0.000 0.957 138 D HN 0.107 nan 8.370 nan 0.000 0.484 139 F N 0.482 120.413 119.950 -0.031 0.000 2.102 139 F HA -0.067 4.305 4.527 -0.258 0.000 0.298 139 F C 2.383 178.179 175.800 -0.007 0.000 1.105 139 F CA 1.553 59.538 58.000 -0.025 0.000 1.239 139 F CB 0.033 38.998 39.000 -0.059 0.000 0.991 139 F HN -0.007 nan 8.300 nan 0.000 0.474 140 M N -0.081 119.624 119.600 0.175 0.000 2.132 140 M HA -0.190 4.133 4.480 -0.261 0.000 0.263 140 M C 2.158 178.455 176.300 -0.004 0.000 1.065 140 M CA 1.467 56.822 55.300 0.092 0.000 1.122 140 M CB -1.508 31.158 32.600 0.109 0.000 1.365 140 M HN 0.289 nan 8.290 nan 0.000 0.411 141 Q N -0.136 119.664 119.800 0.000 0.000 2.061 141 Q HA -0.201 3.983 4.340 -0.261 0.000 0.204 141 Q C 2.116 178.090 176.000 -0.043 0.000 0.984 141 Q CA 1.188 56.983 55.803 -0.015 0.000 0.846 141 Q CB -0.091 28.646 28.738 -0.003 0.000 0.902 141 Q HN 0.479 nan 8.270 nan 0.000 0.421 142 Q N 0.318 120.070 119.800 -0.080 0.000 2.226 142 Q HA -0.081 4.102 4.340 -0.261 0.000 0.204 142 Q C 2.054 177.980 176.000 -0.124 0.000 0.975 142 Q CA 0.895 56.636 55.803 -0.104 0.000 0.866 142 Q CB -0.164 28.491 28.738 -0.138 0.000 0.915 142 Q HN 0.454 nan 8.270 nan 0.000 0.440 143 L N 0.001 121.120 121.223 -0.173 0.000 2.353 143 L HA -0.117 4.067 4.340 -0.261 0.000 0.220 143 L C 1.835 178.675 176.870 -0.050 0.000 1.133 143 L CA 0.598 55.354 54.840 -0.140 0.000 0.798 143 L CB -0.262 41.706 42.059 -0.152 0.000 0.922 143 L HN 0.187 nan 8.230 nan 0.000 0.445 144 L N -0.743 120.463 121.223 -0.028 0.000 2.591 144 L HA -0.005 4.179 4.340 -0.261 0.000 0.228 144 L C 1.781 178.678 176.870 0.045 0.000 1.133 144 L CA 0.092 54.941 54.840 0.015 0.000 0.880 144 L CB 0.030 42.092 42.059 0.004 0.000 1.033 144 L HN 0.212 nan 8.230 nan 0.000 0.450 145 V N -5.951 113.981 119.914 0.030 0.000 3.539 145 V HA 0.224 4.187 4.120 -0.261 0.000 0.262 145 V C 1.080 177.195 176.094 0.036 0.000 1.381 145 V CA -0.269 62.047 62.300 0.027 0.000 1.060 145 V CB 0.129 31.954 31.823 0.004 0.000 0.842 145 V HN 0.081 nan 8.190 nan 0.000 0.445 146 M N 3.539 123.166 119.600 0.045 0.000 2.226 146 M HA 0.294 4.617 4.480 -0.261 0.000 0.324 146 M C 0.483 176.855 176.300 0.120 0.000 1.112 146 M CA 0.162 55.496 55.300 0.056 0.000 1.176 146 M CB 0.479 33.099 32.600 0.032 0.000 1.430 146 M HN 0.661 nan 8.290 nan 0.000 0.462 147 N N 0.280 119.031 118.700 0.084 0.000 2.413 147 N HA 0.151 4.735 4.740 -0.261 0.000 0.266 147 N C -0.138 175.488 175.510 0.193 0.000 1.238 147 N CA -0.523 52.576 53.050 0.082 0.000 0.972 147 N CB 0.358 38.850 38.487 0.009 0.000 1.210 147 N HN 0.454 nan 8.380 nan 0.000 0.547 148 D N -0.530 119.991 120.400 0.202 0.000 2.133 148 D HA -0.152 4.332 4.640 -0.261 0.000 0.195 148 D C 0.770 177.172 176.300 0.170 0.000 0.997 148 D CA 1.300 55.430 54.000 0.216 0.000 0.840 148 D CB -0.246 40.653 40.800 0.165 0.000 0.947 148 D HN 0.559 nan 8.370 nan 0.000 0.452 149 D N 0.648 121.120 120.400 0.120 0.000 2.092 149 D HA -0.126 4.358 4.640 -0.261 0.000 0.193 149 D C 2.006 178.409 176.300 0.170 0.000 0.994 149 D CA 0.883 54.957 54.000 0.124 0.000 0.828 149 D CB -0.233 40.612 40.800 0.074 0.000 0.963 149 D HN 0.378 nan 8.370 nan 0.000 0.450 150 E N -0.019 120.258 120.200 0.129 0.000 2.110 150 E HA -0.096 4.098 4.350 -0.261 0.000 0.193 150 E C 2.335 179.012 176.600 0.128 0.000 0.988 150 E CA 0.385 56.850 56.400 0.109 0.000 0.804 150 E CB 0.013 29.753 29.700 0.067 0.000 0.745 150 E HN 0.303 nan 8.360 nan 0.000 0.458 151 I N 0.285 120.949 120.570 0.158 0.000 2.252 151 I HA -0.275 3.738 4.170 -0.261 0.000 0.245 151 I C 2.364 178.666 176.117 0.308 0.000 1.102 151 I CA 0.992 62.393 61.300 0.169 0.000 1.385 151 I CB -0.227 37.870 38.000 0.161 0.000 1.064 151 I HN 0.148 nan 8.210 nan 0.000 0.414 152 Y N 1.818 122.257 120.300 0.232 0.000 2.097 152 Y HA -0.357 4.037 4.550 -0.261 0.000 0.282 152 Y C 2.859 178.976 175.900 0.361 0.000 1.152 152 Y CA 2.102 60.379 58.100 0.294 0.000 1.136 152 Y CB -0.841 37.633 38.460 0.024 0.000 0.975 152 Y HN 0.026 nan 8.280 nan 0.000 0.498 153 Q N -0.620 119.240 119.800 0.099 0.000 2.124 153 Q HA -0.204 3.979 4.340 -0.261 0.000 0.202 153 Q C 2.729 178.802 176.000 0.122 0.000 0.977 153 Q CA 1.447 57.263 55.803 0.023 0.000 0.850 153 Q CB -1.117 27.683 28.738 0.104 0.000 0.901 153 Q HN 0.736 nan 8.270 nan 0.000 0.429 154 S N -0.106 115.689 115.700 0.159 0.000 2.357 154 S HA -0.072 4.241 4.470 -0.261 0.000 0.221 154 S C 1.925 176.735 174.600 0.351 0.000 1.031 154 S CA 1.214 59.537 58.200 0.204 0.000 0.982 154 S CB -0.319 62.917 63.200 0.060 0.000 0.853 154 S HN 0.563 nan 8.310 nan 0.000 0.458 155 I N 0.045 120.833 120.570 0.363 0.000 2.202 155 I HA -0.102 3.911 4.170 -0.261 0.000 0.242 155 I C 2.400 178.634 176.117 0.195 0.000 1.091 155 I CA 1.663 63.171 61.300 0.347 0.000 1.368 155 I CB -0.641 37.471 38.000 0.188 0.000 1.058 155 I HN 0.364 nan 8.210 nan 0.000 0.410 156 Y N 1.894 122.260 120.300 0.111 0.000 2.114 156 Y HA -0.347 4.048 4.550 -0.258 0.000 0.282 156 Y C 2.758 178.668 175.900 0.017 0.000 1.165 156 Y CA 2.368 60.486 58.100 0.029 0.000 1.148 156 Y CB -0.641 37.635 38.460 -0.308 0.000 0.972 156 Y HN 0.064 nan 8.280 nan 0.000 0.504 157 T N 0.116 114.739 114.554 0.114 0.000 2.746 157 T HA -0.213 3.981 4.350 -0.261 0.000 0.267 157 T C 1.865 176.580 174.700 0.025 0.000 1.039 157 T CA 1.655 63.786 62.100 0.052 0.000 1.142 157 T CB -0.294 68.648 68.868 0.124 0.000 0.866 157 T HN 0.131 nan 8.240 nan 0.000 0.444 158 R N 1.251 121.816 120.500 0.109 0.000 2.096 158 R HA 0.099 4.282 4.340 -0.261 0.000 0.235 158 R C 2.142 178.592 176.300 0.249 0.000 1.127 158 R CA 1.259 57.429 56.100 0.116 0.000 0.968 158 R CB -1.101 29.237 30.300 0.062 0.000 0.861 158 R HN 0.454 nan 8.270 nan 0.000 0.440 159 I N 0.166 120.804 120.570 0.113 0.000 2.399 159 I HA -0.254 3.760 4.170 -0.261 0.000 0.254 159 I C 0.636 176.645 176.117 -0.180 0.000 1.146 159 I CA 0.973 62.141 61.300 -0.220 0.000 1.412 159 I CB -0.158 37.572 38.000 -0.450 0.000 1.076 159 I HN 0.052 nan 8.210 nan 0.000 0.432 160 S N 0.000 115.620 115.700 -0.133 0.000 2.498 160 S HA 0.000 4.314 4.470 -0.261 0.000 0.327 160 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 160 S CB 0.000 63.107 63.200 -0.155 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517