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 1v96_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLPPDITFDS LALIKMHSQN MKRILEVTLA KFTVNLSIVT VYRYLTARXX DATA SEQUENCE LKKNIEAEFE ILKDIYNIVP LLDDIAIKAA QIEANLIKKE ITLDMEDIIT DATA SEQUENCE ATTAIYTNSL LVTDDPKRYE PIRRFGLDTM PLDKFIKEVE LMVEKELI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.354 177.300 0.090 0.000 1.155 2 P CA 0.000 63.134 63.100 0.056 0.000 0.800 2 P CB 0.000 31.725 31.700 0.041 0.000 0.726 3 L N 2.511 123.824 121.223 0.150 0.000 2.426 3 L HA 0.354 4.695 4.340 0.001 0.000 0.271 3 L C -1.367 175.658 176.870 0.258 0.000 1.169 3 L CA -1.341 53.640 54.840 0.234 0.000 0.836 3 L CB 0.264 42.562 42.059 0.398 0.000 1.112 3 L HN 0.327 nan 8.230 nan 0.000 0.465 4 P HA 0.188 nan 4.420 nan 0.000 0.274 4 P C -2.283 175.181 177.300 0.273 0.000 1.246 4 P CA -1.375 61.822 63.100 0.163 0.000 0.795 4 P CB 0.292 32.043 31.700 0.085 0.000 1.006 5 P HA -0.066 nan 4.420 nan 0.000 0.217 5 P C -0.325 177.122 177.300 0.244 0.000 1.151 5 P CA 1.307 64.520 63.100 0.188 0.000 0.828 5 P CB 0.029 31.773 31.700 0.073 0.000 0.788 6 D N 0.733 121.217 120.400 0.139 0.000 2.233 6 D HA 0.443 5.084 4.640 0.001 0.000 0.240 6 D C 0.319 176.615 176.300 -0.007 0.000 1.074 6 D CA -0.380 53.667 54.000 0.077 0.000 0.838 6 D CB 1.001 41.819 40.800 0.031 0.000 1.124 6 D HN 0.168 nan 8.370 nan 0.000 0.475 7 I N -1.572 118.951 120.570 -0.079 0.000 3.174 7 I HA 0.821 4.992 4.170 0.001 0.000 0.313 7 I C -0.788 175.115 176.117 -0.357 0.000 1.155 7 I CA -0.663 60.452 61.300 -0.308 0.000 0.977 7 I CB 2.630 40.296 38.000 -0.558 0.000 1.248 7 I HN 0.274 nan 8.210 nan 0.000 0.453 8 T N 1.139 115.345 114.554 -0.579 0.000 2.792 8 T HA 0.729 5.079 4.350 0.001 0.000 0.303 8 T C -1.883 172.347 174.700 -0.783 0.000 1.310 8 T CA -0.379 61.434 62.100 -0.479 0.000 1.007 8 T CB 1.394 70.117 68.868 -0.240 0.000 1.335 8 T HN 0.508 nan 8.240 nan 0.000 0.504 9 F N 1.382 121.189 119.950 -0.238 0.000 2.603 9 F HA 0.520 5.047 4.527 0.001 0.000 0.317 9 F C 0.028 175.736 175.800 -0.153 0.000 1.066 9 F CA -0.874 56.996 58.000 -0.217 0.000 0.941 9 F CB 1.636 40.514 39.000 -0.204 0.000 1.291 9 F HN 0.624 nan 8.300 nan 0.000 0.472 10 D N -0.904 119.559 120.400 0.106 0.000 2.432 10 D HA 0.236 4.876 4.640 0.001 0.000 0.258 10 D C 1.029 177.397 176.300 0.113 0.000 1.146 10 D CA -0.289 53.769 54.000 0.097 0.000 1.015 10 D CB 0.640 41.537 40.800 0.162 0.000 1.107 10 D HN 0.453 nan 8.370 nan 0.000 0.529 11 S N -0.138 115.626 115.700 0.107 0.000 2.359 11 S HA -0.224 4.246 4.470 0.001 0.000 0.224 11 S C 2.038 176.706 174.600 0.114 0.000 1.035 11 S CA 0.907 59.174 58.200 0.112 0.000 1.018 11 S CB -0.967 62.292 63.200 0.099 0.000 0.876 11 S HN 0.540 nan 8.310 nan 0.000 0.448 12 L N 1.452 122.733 121.223 0.096 0.000 2.046 12 L HA -0.066 4.275 4.340 0.001 0.000 0.208 12 L C 3.225 180.144 176.870 0.082 0.000 1.077 12 L CA 1.309 56.196 54.840 0.078 0.000 0.747 12 L CB -0.890 41.212 42.059 0.072 0.000 0.896 12 L HN 0.502 nan 8.230 nan 0.000 0.432 13 A N -0.265 122.614 122.820 0.100 0.000 1.930 13 A HA -0.180 4.140 4.320 0.001 0.000 0.217 13 A C 2.185 179.752 177.584 -0.027 0.000 1.175 13 A CA 1.275 53.365 52.037 0.089 0.000 0.627 13 A CB -0.544 18.576 19.000 0.200 0.000 0.815 13 A HN 0.315 nan 8.150 nan 0.000 0.443 14 L N -0.038 121.171 121.223 -0.023 0.000 2.093 14 L HA -0.059 4.281 4.340 0.001 0.000 0.208 14 L C 2.143 179.106 176.870 0.155 0.000 1.085 14 L CA 1.520 56.290 54.840 -0.117 0.000 0.755 14 L CB -0.383 41.590 42.059 -0.143 0.000 0.904 14 L HN 0.429 nan 8.230 nan 0.000 0.435 15 I N -0.697 120.003 120.570 0.216 0.000 2.226 15 I HA -0.317 3.853 4.170 0.001 0.000 0.245 15 I C 2.362 178.567 176.117 0.148 0.000 1.100 15 I CA 1.336 62.767 61.300 0.219 0.000 1.374 15 I CB -0.348 37.692 38.000 0.067 0.000 1.057 15 I HN 0.247 nan 8.210 nan 0.000 0.413 16 K N 0.072 120.518 120.400 0.077 0.000 2.097 16 K HA -0.111 4.209 4.320 0.001 0.000 0.205 16 K C 2.080 178.692 176.600 0.020 0.000 1.050 16 K CA 1.152 57.466 56.287 0.046 0.000 0.938 16 K CB -0.113 32.409 32.500 0.038 0.000 0.718 16 K HN 0.214 nan 8.250 nan 0.000 0.442 17 M N 0.375 119.945 119.600 -0.049 0.000 2.358 17 M HA -0.127 4.353 4.480 0.001 0.000 0.264 17 M C 1.315 177.513 176.300 -0.169 0.000 1.064 17 M CA 1.576 56.778 55.300 -0.164 0.000 1.093 17 M CB -0.631 31.701 32.600 -0.447 0.000 1.401 17 M HN 0.223 nan 8.290 nan 0.000 0.440 18 H N -0.365 118.707 119.070 0.003 0.000 2.529 18 H HA 0.183 4.740 4.556 0.001 0.000 0.277 18 H C 0.743 176.100 175.328 0.048 0.000 1.004 18 H CA -0.047 56.036 56.048 0.058 0.000 1.167 18 H CB 0.413 30.275 29.762 0.167 0.000 1.445 18 H HN 0.296 nan 8.280 nan 0.000 0.554 19 S N 0.694 116.452 115.700 0.097 0.000 2.584 19 S HA -0.057 4.413 4.470 0.001 0.000 0.270 19 S C 1.606 176.229 174.600 0.038 0.000 1.346 19 S CA -0.451 57.785 58.200 0.062 0.000 1.018 19 S CB 1.476 64.700 63.200 0.041 0.000 0.899 19 S HN 0.553 nan 8.310 nan 0.000 0.542 20 Q N 1.570 121.389 119.800 0.032 0.000 2.170 20 Q HA -0.237 4.104 4.340 0.001 0.000 0.203 20 Q C 1.434 177.442 176.000 0.014 0.000 0.976 20 Q CA 1.759 57.575 55.803 0.023 0.000 0.858 20 Q CB -0.578 28.172 28.738 0.020 0.000 0.907 20 Q HN 0.873 nan 8.270 nan 0.000 0.433 21 N N -0.353 118.355 118.700 0.013 0.000 2.461 21 N HA -0.061 4.680 4.740 0.001 0.000 0.188 21 N C 0.895 176.410 175.510 0.007 0.000 1.134 21 N CA 0.525 53.581 53.050 0.010 0.000 0.878 21 N CB 0.140 38.634 38.487 0.012 0.000 0.972 21 N HN 0.303 nan 8.380 nan 0.000 0.456 22 M N 0.082 119.684 119.600 0.003 0.000 2.356 22 M HA 0.165 4.645 4.480 0.001 0.000 0.262 22 M C 1.634 177.920 176.300 -0.023 0.000 1.097 22 M CA -0.018 55.279 55.300 -0.006 0.000 0.991 22 M CB 0.065 32.658 32.600 -0.011 0.000 1.450 22 M HN 0.174 nan 8.290 nan 0.000 0.495 23 K N 1.068 121.457 120.400 -0.017 0.000 2.059 23 K HA -0.249 4.071 4.320 0.001 0.000 0.212 23 K C 2.088 178.675 176.600 -0.021 0.000 1.050 23 K CA 1.852 58.124 56.287 -0.024 0.000 0.927 23 K CB 0.106 32.601 32.500 -0.008 0.000 0.714 23 K HN 0.015 nan 8.250 nan 0.000 0.447 24 R N 0.890 121.385 120.500 -0.009 0.000 2.075 24 R HA -0.012 4.329 4.340 0.001 0.000 0.232 24 R C 2.082 178.384 176.300 0.003 0.000 1.126 24 R CA 1.287 57.385 56.100 -0.004 0.000 0.963 24 R CB -0.549 29.750 30.300 -0.001 0.000 0.858 24 R HN 0.279 nan 8.270 nan 0.000 0.435 25 I N 0.668 121.242 120.570 0.005 0.000 2.315 25 I HA -0.201 3.969 4.170 0.001 0.000 0.248 25 I C 2.014 178.157 176.117 0.043 0.000 1.117 25 I CA 0.856 62.169 61.300 0.023 0.000 1.404 25 I CB -0.941 37.075 38.000 0.026 0.000 1.071 25 I HN 0.238 nan 8.210 nan 0.000 0.419 26 L N 1.095 122.316 121.223 -0.003 0.000 2.056 26 L HA -0.183 4.157 4.340 0.001 0.000 0.207 26 L C 2.478 179.347 176.870 -0.001 0.000 1.078 26 L CA 1.871 56.691 54.840 -0.033 0.000 0.749 26 L CB -0.753 41.206 42.059 -0.167 0.000 0.901 26 L HN 0.254 nan 8.230 nan 0.000 0.433 27 E N -0.911 119.282 120.200 -0.011 0.000 2.058 27 E HA -0.207 4.144 4.350 0.001 0.000 0.194 27 E C 2.039 178.657 176.600 0.031 0.000 0.997 27 E CA 1.896 58.294 56.400 -0.003 0.000 0.801 27 E CB -0.074 29.621 29.700 -0.009 0.000 0.746 27 E HN 0.395 nan 8.360 nan 0.000 0.450 28 V N 0.678 120.621 119.914 0.048 0.000 2.343 28 V HA -0.248 3.872 4.120 0.001 0.000 0.247 28 V C 2.394 178.584 176.094 0.159 0.000 1.051 28 V CA 2.155 64.498 62.300 0.071 0.000 1.036 28 V CB -0.758 31.100 31.823 0.058 0.000 0.654 28 V HN 0.392 nan 8.190 nan 0.000 0.451 29 T N 0.529 115.223 114.554 0.235 0.000 2.720 29 T HA -0.153 4.197 4.350 0.001 0.000 0.268 29 T C 1.855 176.799 174.700 0.408 0.000 1.037 29 T CA 1.575 63.946 62.100 0.451 0.000 1.144 29 T CB -0.311 68.820 68.868 0.438 0.000 0.864 29 T HN 0.312 nan 8.240 nan 0.000 0.444 30 L N 0.507 121.854 121.223 0.206 0.000 2.201 30 L HA -0.004 4.336 4.340 0.001 0.000 0.212 30 L C 2.904 179.823 176.870 0.082 0.000 1.105 30 L CA 0.926 55.835 54.840 0.116 0.000 0.775 30 L CB -0.528 41.522 42.059 -0.015 0.000 0.913 30 L HN 0.240 nan 8.230 nan 0.000 0.440 31 A N -0.097 122.761 122.820 0.065 0.000 1.970 31 A HA -0.106 4.215 4.320 0.001 0.000 0.216 31 A C 2.231 179.798 177.584 -0.028 0.000 1.170 31 A CA 1.119 53.163 52.037 0.011 0.000 0.645 31 A CB -0.063 18.936 19.000 -0.002 0.000 0.816 31 A HN 0.315 nan 8.150 nan 0.000 0.447 32 K N -2.052 118.321 120.400 -0.046 0.000 2.348 32 K HA 0.279 4.599 4.320 0.001 0.000 0.194 32 K C -0.765 175.532 176.600 -0.505 0.000 1.052 32 K CA 0.115 56.209 56.287 -0.322 0.000 1.004 32 K CB 0.363 32.544 32.500 -0.531 0.000 0.873 32 K HN 0.433 nan 8.250 nan 0.000 0.523 33 F N 0.034 120.032 119.950 0.081 0.000 2.631 33 F HA 0.312 4.839 4.527 0.001 0.000 0.328 33 F C 0.158 176.006 175.800 0.080 0.000 1.067 33 F CA -1.100 56.954 58.000 0.089 0.000 0.969 33 F CB 1.586 40.672 39.000 0.142 0.000 1.332 33 F HN -0.413 nan 8.300 nan 0.000 0.490 34 T N 2.025 116.747 114.554 0.280 0.000 2.743 34 T HA 0.494 4.845 4.350 0.001 0.000 0.292 34 T C -0.669 174.145 174.700 0.189 0.000 0.972 34 T CA -0.465 61.743 62.100 0.179 0.000 0.967 34 T CB 0.735 69.671 68.868 0.114 0.000 0.926 34 T HN 0.270 nan 8.240 nan 0.000 0.459 35 V N 5.652 125.703 119.914 0.228 0.000 2.350 35 V HA 0.331 4.452 4.120 0.001 0.000 0.276 35 V C 0.120 176.325 176.094 0.184 0.000 1.028 35 V CA -0.995 61.446 62.300 0.235 0.000 0.860 35 V CB 0.754 32.868 31.823 0.484 0.000 0.990 35 V HN 0.766 nan 8.190 nan 0.000 0.453 36 N N 6.336 125.078 118.700 0.069 0.000 2.546 36 N HA 0.436 5.176 4.740 0.001 0.000 0.238 36 N C -0.844 174.663 175.510 -0.004 0.000 0.984 36 N CA -0.255 52.823 53.050 0.046 0.000 0.935 36 N CB 1.926 40.435 38.487 0.037 0.000 1.122 36 N HN 0.525 nan 8.380 nan 0.000 0.510 37 L N 0.877 122.089 121.223 -0.018 0.000 2.289 37 L HA 0.296 4.636 4.340 0.001 0.000 0.285 37 L C 1.145 177.999 176.870 -0.027 0.000 1.049 37 L CA -0.600 54.198 54.840 -0.071 0.000 0.804 37 L CB 1.428 43.372 42.059 -0.192 0.000 1.195 37 L HN 0.341 nan 8.230 nan 0.000 0.428 38 S N 1.747 117.437 115.700 -0.017 0.000 2.572 38 S HA 0.041 4.512 4.470 0.001 0.000 0.279 38 S C 1.105 175.724 174.600 0.031 0.000 1.341 38 S CA -0.507 57.698 58.200 0.007 0.000 1.043 38 S CB 0.548 63.754 63.200 0.009 0.000 0.887 38 S HN 0.537 nan 8.310 nan 0.000 0.516 39 I N 5.843 126.445 120.570 0.053 0.000 2.423 39 I HA -0.100 4.071 4.170 0.001 0.000 0.254 39 I C 1.776 177.975 176.117 0.137 0.000 1.151 39 I CA 1.510 62.875 61.300 0.108 0.000 1.421 39 I CB -0.272 37.791 38.000 0.104 0.000 1.079 39 I HN 0.608 nan 8.210 nan 0.000 0.431 40 V N -0.001 119.972 119.914 0.099 0.000 2.427 40 V HA -0.246 3.875 4.120 0.001 0.000 0.248 40 V C 2.400 178.602 176.094 0.180 0.000 1.051 40 V CA 2.254 64.638 62.300 0.140 0.000 1.048 40 V CB -1.237 30.637 31.823 0.085 0.000 0.666 40 V HN 0.467 nan 8.190 nan 0.000 0.456 41 T N -0.010 114.609 114.554 0.109 0.000 2.777 41 T HA -0.131 4.219 4.350 0.001 0.000 0.266 41 T C 1.984 176.742 174.700 0.096 0.000 1.040 41 T CA 1.492 63.643 62.100 0.084 0.000 1.141 41 T CB -0.137 68.743 68.868 0.020 0.000 0.868 41 T HN 0.282 nan 8.240 nan 0.000 0.444 42 V N 0.764 120.730 119.914 0.088 0.000 2.343 42 V HA -0.179 3.942 4.120 0.001 0.000 0.247 42 V C 2.035 178.264 176.094 0.225 0.000 1.051 42 V CA 1.663 64.027 62.300 0.106 0.000 1.036 42 V CB -0.736 31.150 31.823 0.105 0.000 0.654 42 V HN 0.522 nan 8.190 nan 0.000 0.451 43 Y N 1.478 121.859 120.300 0.134 0.000 2.097 43 Y HA -0.227 4.324 4.550 0.001 0.000 0.282 43 Y C 2.746 178.704 175.900 0.098 0.000 1.152 43 Y CA 1.753 59.923 58.100 0.117 0.000 1.136 43 Y CB -0.290 38.216 38.460 0.077 0.000 0.975 43 Y HN 0.042 nan 8.280 nan 0.000 0.498 44 R N -0.834 119.644 120.500 -0.038 0.000 2.096 44 R HA -0.222 4.118 4.340 0.001 0.000 0.235 44 R C 2.195 178.442 176.300 -0.089 0.000 1.127 44 R CA 1.710 57.733 56.100 -0.129 0.000 0.968 44 R CB -1.374 28.954 30.300 0.046 0.000 0.861 44 R HN 0.547 nan 8.270 nan 0.000 0.440 45 Y N 1.696 121.929 120.300 -0.111 0.000 2.145 45 Y HA -0.158 4.392 4.550 0.001 0.000 0.286 45 Y C 2.174 177.998 175.900 -0.128 0.000 1.145 45 Y CA 1.473 59.504 58.100 -0.114 0.000 1.148 45 Y CB -0.373 38.014 38.460 -0.122 0.000 0.981 45 Y HN -0.088 nan 8.280 nan 0.000 0.507 46 L N -0.265 120.961 121.223 0.004 0.000 2.131 46 L HA -0.188 4.153 4.340 0.001 0.000 0.210 46 L C 2.537 179.288 176.870 -0.198 0.000 1.092 46 L CA 1.792 56.589 54.840 -0.073 0.000 0.759 46 L CB -0.927 41.171 42.059 0.064 0.000 0.903 46 L HN 0.445 nan 8.230 nan 0.000 0.435 47 T N -3.295 111.082 114.554 -0.294 0.000 2.866 47 T HA 0.038 4.388 4.350 0.001 0.000 0.250 47 T C 1.975 176.546 174.700 -0.216 0.000 1.033 47 T CA 0.586 62.515 62.100 -0.285 0.000 1.145 47 T CB -0.340 68.270 68.868 -0.430 0.000 0.866 47 T HN 0.199 nan 8.240 nan 0.000 0.434 48 A N 1.532 124.222 122.820 -0.216 0.000 2.131 48 A HA 0.115 4.435 4.320 0.001 0.000 0.220 48 A C 1.676 179.143 177.584 -0.195 0.000 1.158 48 A CA 0.775 52.712 52.037 -0.166 0.000 0.665 48 A CB -0.562 18.358 19.000 -0.134 0.000 0.795 48 A HN 0.606 nan 8.150 nan 0.000 0.460 53 K N -0.010 120.357 120.400 -0.055 0.000 2.644 53 K HA 0.328 4.648 4.320 0.001 0.000 0.231 53 K C 0.293 176.875 176.600 -0.030 0.000 1.493 53 K CA -0.615 55.646 56.287 -0.043 0.000 0.836 53 K CB 0.599 33.066 32.500 -0.055 0.000 1.853 53 K HN -0.169 nan 8.250 nan 0.000 0.390 54 K N 1.868 122.249 120.400 -0.032 0.000 2.863 54 K HA 0.143 4.464 4.320 0.001 0.000 0.304 54 K C 0.019 176.616 176.600 -0.004 0.000 1.015 54 K CA -0.266 56.014 56.287 -0.011 0.000 1.093 54 K CB -0.223 32.276 32.500 -0.003 0.000 1.345 54 K HN 0.036 nan 8.250 nan 0.000 0.500 55 N N 0.142 118.849 118.700 0.013 0.000 2.399 55 N HA 0.135 4.875 4.740 0.001 0.000 0.295 55 N C 0.887 176.421 175.510 0.039 0.000 1.048 55 N CA -0.275 52.788 53.050 0.021 0.000 0.886 55 N CB 0.577 39.080 38.487 0.027 0.000 1.185 55 N HN 0.263 nan 8.380 nan 0.000 0.487 56 I N 1.567 122.160 120.570 0.039 0.000 2.072 56 I HA -0.160 4.010 4.170 0.001 0.000 0.235 56 I C 2.181 178.365 176.117 0.111 0.000 1.058 56 I CA 1.217 62.556 61.300 0.065 0.000 1.320 56 I CB -1.166 36.860 38.000 0.044 0.000 1.047 56 I HN 0.756 nan 8.210 nan 0.000 0.397 57 E N 1.333 121.582 120.200 0.081 0.000 2.130 57 E HA -0.226 4.124 4.350 0.001 0.000 0.196 57 E C 2.132 178.820 176.600 0.146 0.000 0.998 57 E CA 1.763 58.221 56.400 0.097 0.000 0.806 57 E CB 0.056 29.782 29.700 0.044 0.000 0.738 57 E HN 0.437 nan 8.360 nan 0.000 0.459 58 A N 1.285 124.169 122.820 0.106 0.000 1.898 58 A HA -0.151 4.170 4.320 0.001 0.000 0.216 58 A C 2.056 179.711 177.584 0.118 0.000 1.181 58 A CA 1.390 53.486 52.037 0.098 0.000 0.620 58 A CB -0.383 18.657 19.000 0.066 0.000 0.819 58 A HN 0.166 nan 8.150 nan 0.000 0.442 59 E N -0.898 119.377 120.200 0.125 0.000 2.077 59 E HA -0.188 4.162 4.350 0.001 0.000 0.193 59 E C 1.742 178.435 176.600 0.155 0.000 0.989 59 E CA 1.103 57.582 56.400 0.131 0.000 0.800 59 E CB -0.461 29.319 29.700 0.133 0.000 0.746 59 E HN 0.698 nan 8.360 nan 0.000 0.452 60 F N 2.223 122.214 119.950 0.068 0.000 2.134 60 F HA -0.163 4.364 4.527 0.000 0.000 0.299 60 F C 2.142 177.978 175.800 0.061 0.000 1.097 60 F CA 1.488 59.529 58.000 0.069 0.000 1.264 60 F CB 0.103 39.141 39.000 0.063 0.000 1.001 60 F HN -0.012 nan 8.300 nan 0.000 0.479 61 E N 0.424 120.761 120.200 0.229 0.000 2.085 61 E HA -0.237 4.113 4.350 0.001 0.000 0.194 61 E C 2.349 178.955 176.600 0.009 0.000 0.994 61 E CA 1.751 58.227 56.400 0.128 0.000 0.801 61 E CB -0.310 29.467 29.700 0.128 0.000 0.743 61 E HN 0.507 nan 8.360 nan 0.000 0.453 62 I N 1.085 121.663 120.570 0.015 0.000 2.179 62 I HA -0.290 3.880 4.170 0.001 0.000 0.242 62 I C 2.431 178.517 176.117 -0.051 0.000 1.088 62 I CA 1.062 62.358 61.300 -0.005 0.000 1.357 62 I CB -0.280 37.738 38.000 0.030 0.000 1.051 62 I HN 0.111 nan 8.210 nan 0.000 0.409 63 L N 0.570 121.743 121.223 -0.083 0.000 2.046 63 L HA -0.228 4.113 4.340 0.001 0.000 0.208 63 L C 2.595 179.399 176.870 -0.110 0.000 1.077 63 L CA 1.451 56.256 54.840 -0.058 0.000 0.747 63 L CB -0.617 41.335 42.059 -0.178 0.000 0.896 63 L HN 0.231 nan 8.230 nan 0.000 0.432 64 K N 0.105 120.330 120.400 -0.292 0.000 2.283 64 K HA -0.228 4.092 4.320 0.001 0.000 0.202 64 K C 1.582 178.131 176.600 -0.085 0.000 1.048 64 K CA 1.579 57.732 56.287 -0.222 0.000 0.948 64 K CB 0.060 32.417 32.500 -0.239 0.000 0.742 64 K HN 0.200 nan 8.250 nan 0.000 0.458 65 D N 0.177 120.529 120.400 -0.080 0.000 2.213 65 D HA -0.063 4.577 4.640 0.001 0.000 0.205 65 D C 1.729 177.969 176.300 -0.101 0.000 0.961 65 D CA 0.998 54.961 54.000 -0.061 0.000 0.853 65 D CB 0.196 40.969 40.800 -0.045 0.000 0.967 65 D HN 0.438 nan 8.370 nan 0.000 0.496 66 I N -3.330 117.129 120.570 -0.185 0.000 3.854 66 I HA 0.231 4.401 4.170 0.001 0.000 0.312 66 I C -0.341 175.507 176.117 -0.448 0.000 1.273 66 I CA -0.235 60.860 61.300 -0.342 0.000 1.298 66 I CB 0.036 37.738 38.000 -0.497 0.000 1.071 66 I HN -0.207 nan 8.210 nan 0.000 0.428 67 Y N 1.255 121.532 120.300 -0.038 0.000 2.587 67 Y HA 0.361 4.911 4.550 0.001 0.000 0.337 67 Y C 0.092 175.974 175.900 -0.029 0.000 1.065 67 Y CA -1.018 57.068 58.100 -0.024 0.000 1.126 67 Y CB 1.059 39.489 38.460 -0.050 0.000 1.279 67 Y HN -0.072 nan 8.280 nan 0.000 0.489 68 N N 2.521 121.332 118.700 0.185 0.000 2.469 68 N HA 0.285 5.025 4.740 0.001 0.000 0.239 68 N C -1.299 174.261 175.510 0.084 0.000 1.053 68 N CA -0.128 52.983 53.050 0.102 0.000 0.937 68 N CB 0.296 38.838 38.487 0.092 0.000 1.163 68 N HN 0.546 nan 8.380 nan 0.000 0.509 69 I N 3.756 124.359 120.570 0.056 0.000 2.352 69 I HA 0.105 4.275 4.170 0.001 0.000 0.290 69 I C 0.036 176.185 176.117 0.053 0.000 1.036 69 I CA -0.692 60.630 61.300 0.036 0.000 1.336 69 I CB 1.323 39.329 38.000 0.010 0.000 1.407 69 I HN 0.157 nan 8.210 nan 0.000 0.497 70 V N 8.831 128.771 119.914 0.043 0.000 2.383 70 V HA 0.268 4.389 4.120 0.001 0.000 0.275 70 V C -2.005 174.099 176.094 0.017 0.000 1.036 70 V CA -1.658 60.664 62.300 0.036 0.000 0.889 70 V CB 0.950 32.795 31.823 0.037 0.000 0.985 70 V HN 0.577 nan 8.190 nan 0.000 0.459 71 P HA 0.148 nan 4.420 nan 0.000 0.274 71 P C -0.133 177.133 177.300 -0.057 0.000 1.260 71 P CA -0.489 62.606 63.100 -0.009 0.000 0.793 71 P CB 0.646 32.340 31.700 -0.009 0.000 1.048 72 L N 1.696 122.886 121.223 -0.055 0.000 2.399 72 L HA 0.178 4.519 4.340 0.001 0.000 0.257 72 L C -0.253 176.553 176.870 -0.107 0.000 1.236 72 L CA -0.349 54.442 54.840 -0.082 0.000 1.144 72 L CB -1.106 40.917 42.059 -0.061 0.000 1.379 72 L HN 0.225 nan 8.230 nan 0.000 0.414 73 L N 2.269 123.392 121.223 -0.167 0.000 2.483 73 L HA -0.033 4.308 4.340 0.001 0.000 0.275 73 L C 1.383 178.159 176.870 -0.156 0.000 1.220 73 L CA -0.346 54.386 54.840 -0.180 0.000 0.833 73 L CB 0.320 42.196 42.059 -0.305 0.000 1.102 73 L HN 0.480 nan 8.230 nan 0.000 0.490 74 D N 0.540 120.878 120.400 -0.104 0.000 2.116 74 D HA -0.197 4.444 4.640 0.001 0.000 0.193 74 D C 1.496 177.748 176.300 -0.080 0.000 0.998 74 D CA 1.531 55.487 54.000 -0.073 0.000 0.836 74 D CB -0.068 40.707 40.800 -0.042 0.000 0.951 74 D HN 0.541 nan 8.370 nan 0.000 0.449 75 D N -0.075 120.269 120.400 -0.093 0.000 2.218 75 D HA -0.070 4.570 4.640 0.001 0.000 0.204 75 D C 2.231 178.475 176.300 -0.094 0.000 0.976 75 D CA 0.309 54.278 54.000 -0.052 0.000 0.853 75 D CB -0.115 40.714 40.800 0.048 0.000 0.939 75 D HN 0.316 nan 8.370 nan 0.000 0.481 76 I N 0.749 121.189 120.570 -0.216 0.000 2.406 76 I HA -0.160 4.011 4.170 0.001 0.000 0.249 76 I C 2.417 178.472 176.117 -0.103 0.000 1.122 76 I CA 0.593 61.782 61.300 -0.184 0.000 1.431 76 I CB -0.089 37.748 38.000 -0.271 0.000 1.087 76 I HN -0.090 nan 8.210 nan 0.000 0.424 77 A N 1.199 123.961 122.820 -0.097 0.000 1.902 77 A HA -0.163 4.157 4.320 0.001 0.000 0.217 77 A C 2.273 179.823 177.584 -0.057 0.000 1.181 77 A CA 1.441 53.437 52.037 -0.069 0.000 0.623 77 A CB -0.728 18.235 19.000 -0.062 0.000 0.818 77 A HN 0.352 nan 8.150 nan 0.000 0.443 78 I N -0.665 119.875 120.570 -0.051 0.000 2.202 78 I HA -0.246 3.925 4.170 0.001 0.000 0.242 78 I C 2.556 178.646 176.117 -0.046 0.000 1.091 78 I CA 1.877 63.154 61.300 -0.039 0.000 1.368 78 I CB -0.249 37.737 38.000 -0.024 0.000 1.058 78 I HN 0.372 nan 8.210 nan 0.000 0.410 79 K N 1.381 121.756 120.400 -0.041 0.000 2.097 79 K HA -0.155 4.166 4.320 0.001 0.000 0.205 79 K C 2.184 178.727 176.600 -0.096 0.000 1.050 79 K CA 1.363 57.617 56.287 -0.054 0.000 0.938 79 K CB -0.079 32.413 32.500 -0.014 0.000 0.718 79 K HN 0.279 nan 8.250 nan 0.000 0.442 80 A N 1.028 123.801 122.820 -0.078 0.000 1.933 80 A HA -0.087 4.233 4.320 0.001 0.000 0.218 80 A C 2.315 179.844 177.584 -0.092 0.000 1.175 80 A CA 1.777 53.765 52.037 -0.083 0.000 0.628 80 A CB -0.765 18.201 19.000 -0.056 0.000 0.814 80 A HN 0.477 nan 8.150 nan 0.000 0.444 81 A N -0.615 122.160 122.820 -0.075 0.000 1.930 81 A HA -0.185 4.135 4.320 0.001 0.000 0.217 81 A C 2.115 179.648 177.584 -0.086 0.000 1.175 81 A CA 1.599 53.596 52.037 -0.067 0.000 0.627 81 A CB -0.507 18.463 19.000 -0.050 0.000 0.815 81 A HN 0.670 nan 8.150 nan 0.000 0.443 82 Q N -0.458 119.279 119.800 -0.106 0.000 2.046 82 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 82 Q C 2.040 177.903 176.000 -0.227 0.000 0.975 82 Q CA 1.473 57.199 55.803 -0.129 0.000 0.836 82 Q CB -0.307 28.361 28.738 -0.116 0.000 0.896 82 Q HN 0.717 nan 8.270 nan 0.000 0.428 83 I N 0.662 121.025 120.570 -0.344 0.000 2.179 83 I HA -0.266 3.905 4.170 0.001 0.000 0.242 83 I C 2.454 178.404 176.117 -0.280 0.000 1.088 83 I CA 1.320 62.273 61.300 -0.579 0.000 1.357 83 I CB -0.183 37.474 38.000 -0.572 0.000 1.051 83 I HN 0.230 nan 8.210 nan 0.000 0.409 84 E N 1.492 121.600 120.200 -0.153 0.000 2.110 84 E HA -0.193 4.158 4.350 0.001 0.000 0.193 84 E C 2.085 178.658 176.600 -0.045 0.000 0.988 84 E CA 1.491 57.849 56.400 -0.070 0.000 0.804 84 E CB -0.084 29.587 29.700 -0.048 0.000 0.745 84 E HN 0.419 nan 8.360 nan 0.000 0.458 85 A N 0.999 123.785 122.820 -0.056 0.000 1.933 85 A HA -0.209 4.112 4.320 0.001 0.000 0.218 85 A C 2.200 179.781 177.584 -0.004 0.000 1.175 85 A CA 1.600 53.621 52.037 -0.027 0.000 0.628 85 A CB -0.827 18.155 19.000 -0.030 0.000 0.814 85 A HN 0.405 nan 8.150 nan 0.000 0.444 86 N N 0.316 119.011 118.700 -0.008 0.000 2.188 86 N HA -0.068 4.672 4.740 0.001 0.000 0.184 86 N C 1.653 177.223 175.510 0.100 0.000 1.018 86 N CA 1.293 54.386 53.050 0.072 0.000 0.858 86 N CB -0.216 38.364 38.487 0.154 0.000 0.989 86 N HN 0.518 nan 8.380 nan 0.000 0.426 87 L N 0.480 121.749 121.223 0.077 0.000 2.109 87 L HA -0.017 4.323 4.340 0.001 0.000 0.207 87 L C 2.393 179.291 176.870 0.047 0.000 1.086 87 L CA 0.536 55.426 54.840 0.084 0.000 0.760 87 L CB -0.294 41.809 42.059 0.074 0.000 0.910 87 L HN 0.099 nan 8.230 nan 0.000 0.437 88 I N 0.232 120.818 120.570 0.027 0.000 2.286 88 I HA -0.292 3.878 4.170 0.001 0.000 0.248 88 I C 2.637 178.767 176.117 0.021 0.000 1.115 88 I CA 1.107 62.417 61.300 0.017 0.000 1.392 88 I CB -0.195 37.809 38.000 0.007 0.000 1.065 88 I HN 0.188 nan 8.210 nan 0.000 0.418 89 K N 1.798 122.214 120.400 0.027 0.000 2.148 89 K HA -0.138 4.182 4.320 0.001 0.000 0.204 89 K C 1.656 178.273 176.600 0.029 0.000 1.050 89 K CA 1.551 57.854 56.287 0.027 0.000 0.942 89 K CB -0.084 32.436 32.500 0.032 0.000 0.724 89 K HN 0.181 nan 8.250 nan 0.000 0.446 90 K N 0.680 121.103 120.400 0.038 0.000 2.505 90 K HA 0.048 4.368 4.320 0.001 0.000 0.192 90 K C -0.609 176.007 176.600 0.026 0.000 1.025 90 K CA 0.325 56.633 56.287 0.035 0.000 1.086 90 K CB 0.214 32.743 32.500 0.049 0.000 0.840 90 K HN 0.204 nan 8.250 nan 0.000 0.514 91 E N 0.721 120.935 120.200 0.022 0.000 2.442 91 E HA -0.197 4.153 4.350 0.001 0.000 0.256 91 E C -0.805 175.803 176.600 0.014 0.000 1.095 91 E CA 0.261 56.670 56.400 0.015 0.000 0.747 91 E CB -1.295 28.411 29.700 0.011 0.000 1.310 91 E HN 0.364 nan 8.360 nan 0.000 0.396 92 I N 0.641 121.222 120.570 0.018 0.000 2.441 92 I HA 0.185 4.355 4.170 0.001 0.000 0.295 92 I C 1.038 177.159 176.117 0.006 0.000 0.994 92 I CA -0.617 60.692 61.300 0.014 0.000 1.144 92 I CB 1.664 39.681 38.000 0.028 0.000 1.314 92 I HN -0.054 nan 8.210 nan 0.000 0.445 93 T N 4.708 119.259 114.554 -0.004 0.000 3.540 93 T HA 0.459 4.809 4.350 0.001 0.000 0.269 93 T C -0.134 174.553 174.700 -0.022 0.000 1.481 93 T CA -0.436 61.657 62.100 -0.011 0.000 1.224 93 T CB -0.699 68.161 68.868 -0.014 0.000 1.192 93 T HN 0.275 nan 8.240 nan 0.000 0.756 94 L N 3.198 124.410 121.223 -0.017 0.000 2.276 94 L HA 0.413 4.753 4.340 0.001 0.000 0.286 94 L C 0.513 177.374 176.870 -0.015 0.000 1.061 94 L CA -1.049 53.774 54.840 -0.028 0.000 0.807 94 L CB 0.809 42.857 42.059 -0.018 0.000 1.177 94 L HN 0.528 nan 8.230 nan 0.000 0.429 95 D N 2.071 122.461 120.400 -0.017 0.000 2.384 95 D HA -0.020 4.620 4.640 0.001 0.000 0.244 95 D C 1.028 177.334 176.300 0.011 0.000 1.251 95 D CA -0.407 53.592 54.000 -0.002 0.000 0.961 95 D CB 0.765 41.566 40.800 0.002 0.000 1.116 95 D HN 0.561 nan 8.370 nan 0.000 0.484 96 M N -0.615 118.993 119.600 0.014 0.000 2.080 96 M HA -0.222 4.259 4.480 0.001 0.000 0.260 96 M C 1.955 178.276 176.300 0.036 0.000 1.068 96 M CA 1.878 57.188 55.300 0.017 0.000 1.109 96 M CB -0.209 32.396 32.600 0.009 0.000 1.342 96 M HN 0.667 nan 8.290 nan 0.000 0.405 97 E N 0.089 120.322 120.200 0.054 0.000 2.058 97 E HA -0.274 4.076 4.350 0.001 0.000 0.194 97 E C 1.392 178.053 176.600 0.103 0.000 0.997 97 E CA 2.059 58.508 56.400 0.081 0.000 0.801 97 E CB -0.084 29.674 29.700 0.096 0.000 0.746 97 E HN 0.556 nan 8.360 nan 0.000 0.450 98 D N 0.477 120.938 120.400 0.102 0.000 2.117 98 D HA -0.154 4.487 4.640 0.001 0.000 0.197 98 D C 1.991 178.402 176.300 0.185 0.000 0.987 98 D CA 0.756 54.864 54.000 0.180 0.000 0.829 98 D CB -0.165 40.650 40.800 0.025 0.000 0.961 98 D HN 0.253 nan 8.370 nan 0.000 0.460 99 I N 1.004 121.630 120.570 0.093 0.000 2.226 99 I HA -0.188 3.982 4.170 0.001 0.000 0.245 99 I C 2.224 178.370 176.117 0.049 0.000 1.100 99 I CA 0.763 62.102 61.300 0.065 0.000 1.374 99 I CB -0.605 37.407 38.000 0.019 0.000 1.057 99 I HN 0.027 nan 8.210 nan 0.000 0.413 100 I N 0.570 121.163 120.570 0.039 0.000 2.353 100 I HA -0.187 3.984 4.170 0.001 0.000 0.248 100 I C 2.538 178.670 176.117 0.026 0.000 1.119 100 I CA 1.223 62.534 61.300 0.017 0.000 1.417 100 I CB -1.694 36.312 38.000 0.009 0.000 1.078 100 I HN 0.196 nan 8.210 nan 0.000 0.421 101 T N 1.516 116.103 114.554 0.055 0.000 2.708 101 T HA -0.113 4.237 4.350 0.001 0.000 0.266 101 T C 2.086 176.779 174.700 -0.011 0.000 1.037 101 T CA 1.693 63.811 62.100 0.031 0.000 1.146 101 T CB -0.271 68.640 68.868 0.071 0.000 0.865 101 T HN 0.437 nan 8.240 nan 0.000 0.435 102 A N 1.229 124.065 122.820 0.027 0.000 1.898 102 A HA -0.106 4.215 4.320 0.001 0.000 0.216 102 A C 2.557 180.147 177.584 0.011 0.000 1.181 102 A CA 2.013 54.044 52.037 -0.010 0.000 0.620 102 A CB -1.199 17.868 19.000 0.111 0.000 0.819 102 A HN 0.477 nan 8.150 nan 0.000 0.442 103 T N -0.223 114.346 114.554 0.025 0.000 2.821 103 T HA -0.104 4.247 4.350 0.001 0.000 0.267 103 T C 1.970 176.698 174.700 0.046 0.000 1.046 103 T CA 1.880 63.994 62.100 0.023 0.000 1.139 103 T CB -0.491 68.374 68.868 -0.006 0.000 0.871 103 T HN 0.546 nan 8.240 nan 0.000 0.454 104 T N 1.948 116.517 114.554 0.024 0.000 2.821 104 T HA 0.016 4.366 4.350 0.001 0.000 0.267 104 T C 2.418 177.161 174.700 0.071 0.000 1.046 104 T CA 1.045 63.172 62.100 0.044 0.000 1.139 104 T CB -0.489 68.382 68.868 0.005 0.000 0.871 104 T HN 0.429 nan 8.240 nan 0.000 0.454 105 A N 1.283 124.107 122.820 0.007 0.000 1.902 105 A HA -0.040 4.280 4.320 0.001 0.000 0.217 105 A C 2.272 179.860 177.584 0.006 0.000 1.181 105 A CA 1.255 53.274 52.037 -0.029 0.000 0.623 105 A CB -0.789 18.149 19.000 -0.103 0.000 0.818 105 A HN 0.519 nan 8.150 nan 0.000 0.443 106 I N -2.142 118.447 120.570 0.032 0.000 2.179 106 I HA -0.276 3.894 4.170 0.001 0.000 0.242 106 I C 2.480 178.634 176.117 0.061 0.000 1.088 106 I CA 1.879 63.206 61.300 0.045 0.000 1.357 106 I CB -0.459 37.583 38.000 0.070 0.000 1.051 106 I HN 0.538 nan 8.210 nan 0.000 0.409 107 Y N 1.873 122.165 120.300 -0.013 0.000 2.207 107 Y HA -0.299 4.252 4.550 0.001 0.000 0.287 107 Y C 2.703 178.598 175.900 -0.009 0.000 1.156 107 Y CA 2.069 60.164 58.100 -0.009 0.000 1.182 107 Y CB -0.273 38.181 38.460 -0.010 0.000 0.979 107 Y HN 0.270 nan 8.280 nan 0.000 0.521 108 T N -2.967 111.640 114.554 0.088 0.000 3.107 108 T HA 0.037 4.387 4.350 0.001 0.000 0.249 108 T C 0.755 175.433 174.700 -0.037 0.000 1.096 108 T CA 0.316 62.425 62.100 0.015 0.000 1.012 108 T CB -0.769 68.151 68.868 0.088 0.000 0.977 108 T HN 0.586 nan 8.240 nan 0.000 0.527 109 N N 0.441 119.114 118.700 -0.045 0.000 2.740 109 N HA -0.169 4.572 4.740 0.001 0.000 0.248 109 N C -1.165 174.323 175.510 -0.038 0.000 1.062 109 N CA 0.154 53.178 53.050 -0.043 0.000 0.704 109 N CB -1.023 37.433 38.487 -0.052 0.000 0.968 109 N HN 0.446 nan 8.380 nan 0.000 0.547 110 S N 0.788 116.459 115.700 -0.049 0.000 2.489 110 S HA 0.431 4.901 4.470 0.001 0.000 0.291 110 S C -0.070 174.453 174.600 -0.129 0.000 1.151 110 S CA -0.734 57.417 58.200 -0.082 0.000 1.082 110 S CB 2.032 65.175 63.200 -0.094 0.000 1.019 110 S HN 0.367 nan 8.310 nan 0.000 0.492 111 L N 4.031 125.158 121.223 -0.161 0.000 2.418 111 L HA 0.379 4.719 4.340 0.001 0.000 0.274 111 L C -0.601 176.077 176.870 -0.320 0.000 1.135 111 L CA -0.276 54.444 54.840 -0.199 0.000 0.870 111 L CB 0.177 42.128 42.059 -0.179 0.000 1.154 111 L HN 0.579 nan 8.230 nan 0.000 0.462 112 L N 7.128 128.172 121.223 -0.298 0.000 2.283 112 L HA 0.371 4.712 4.340 0.001 0.000 0.287 112 L C -0.646 175.988 176.870 -0.393 0.000 1.073 112 L CA 0.212 54.824 54.840 -0.380 0.000 0.822 112 L CB 0.721 42.540 42.059 -0.400 0.000 1.186 112 L HN 0.426 nan 8.230 nan 0.000 0.436 113 V N 5.121 124.714 119.914 -0.536 0.000 2.432 113 V HA 0.625 4.746 4.120 0.001 0.000 0.275 113 V C 0.403 176.391 176.094 -0.177 0.000 1.043 113 V CA -0.132 61.897 62.300 -0.452 0.000 0.925 113 V CB 1.060 32.343 31.823 -0.901 0.000 0.985 113 V HN 0.911 nan 8.190 nan 0.000 0.466 114 T N 1.738 116.265 114.554 -0.046 0.000 2.853 114 T HA 0.268 4.619 4.350 0.001 0.000 0.311 114 T C 0.087 174.847 174.700 0.100 0.000 1.307 114 T CA -0.501 61.641 62.100 0.070 0.000 1.019 114 T CB 2.027 70.968 68.868 0.123 0.000 1.264 114 T HN 0.602 nan 8.240 nan 0.000 0.497 115 D N 1.055 121.524 120.400 0.116 0.000 2.323 115 D HA 0.102 4.743 4.640 0.001 0.000 0.209 115 D C 0.094 176.449 176.300 0.092 0.000 0.973 115 D CA 0.730 54.787 54.000 0.095 0.000 0.874 115 D CB 0.392 41.241 40.800 0.082 0.000 0.930 115 D HN 0.559 nan 8.370 nan 0.000 0.521 116 D N -0.232 120.241 120.400 0.123 0.000 2.607 116 D HA 0.107 4.748 4.640 0.001 0.000 0.318 116 D C -1.666 174.736 176.300 0.169 0.000 1.212 116 D CA -1.771 52.291 54.000 0.103 0.000 0.861 116 D CB 1.081 41.911 40.800 0.050 0.000 1.064 116 D HN -0.053 nan 8.370 nan 0.000 0.500 117 P HA -0.187 nan 4.420 nan 0.000 0.218 117 P C 1.408 178.816 177.300 0.180 0.000 1.149 117 P CA 0.707 63.935 63.100 0.213 0.000 0.817 117 P CB 0.484 32.249 31.700 0.107 0.000 0.785 118 K N 0.553 121.008 120.400 0.091 0.000 2.103 118 K HA -0.173 4.147 4.320 0.001 0.000 0.207 118 K C 2.497 179.107 176.600 0.017 0.000 1.048 118 K CA 1.118 57.435 56.287 0.049 0.000 0.930 118 K CB -0.254 32.261 32.500 0.024 0.000 0.716 118 K HN -0.113 nan 8.250 nan 0.000 0.444 119 R N -0.599 119.871 120.500 -0.049 0.000 2.120 119 R HA -0.153 4.188 4.340 0.001 0.000 0.234 119 R C 1.232 177.401 176.300 -0.218 0.000 1.123 119 R CA 1.618 57.602 56.100 -0.192 0.000 0.975 119 R CB -0.080 30.000 30.300 -0.367 0.000 0.866 119 R HN 0.308 nan 8.270 nan 0.000 0.446 120 Y N -0.444 119.868 120.300 0.021 0.000 2.466 120 Y HA 0.074 4.624 4.550 0.001 0.000 0.272 120 Y C 1.792 177.712 175.900 0.034 0.000 1.169 120 Y CA 0.092 58.209 58.100 0.029 0.000 1.285 120 Y CB 0.113 38.585 38.460 0.020 0.000 1.078 120 Y HN 0.082 nan 8.280 nan 0.000 0.523 121 E N 1.565 121.855 120.200 0.149 0.000 2.114 121 E HA -0.196 4.154 4.350 0.001 0.000 0.199 121 E C -0.804 175.842 176.600 0.077 0.000 1.008 121 E CA 1.693 58.149 56.400 0.093 0.000 0.810 121 E CB -1.081 28.651 29.700 0.053 0.000 0.739 121 E HN 0.255 nan 8.360 nan 0.000 0.456 122 P HA -0.077 nan 4.420 nan 0.000 0.225 122 P C 0.701 178.092 177.300 0.151 0.000 1.148 122 P CA 1.066 64.217 63.100 0.086 0.000 0.779 122 P CB 0.036 31.791 31.700 0.092 0.000 0.780 123 I N -1.826 118.867 120.570 0.205 0.000 3.603 123 I HA 0.015 4.185 4.170 0.001 0.000 0.297 123 I C 2.238 178.478 176.117 0.205 0.000 1.269 123 I CA 0.056 61.557 61.300 0.336 0.000 1.361 123 I CB -0.200 37.977 38.000 0.294 0.000 1.063 123 I HN -0.150 nan 8.210 nan 0.000 0.448 124 R N 1.878 122.426 120.500 0.080 0.000 2.103 124 R HA -0.198 4.142 4.340 0.001 0.000 0.242 124 R C 2.274 178.539 176.300 -0.058 0.000 1.142 124 R CA 1.724 57.834 56.100 0.018 0.000 0.960 124 R CB -0.520 29.780 30.300 0.001 0.000 0.858 124 R HN 0.513 nan 8.270 nan 0.000 0.439 125 R N -0.516 119.865 120.500 -0.199 0.000 2.293 125 R HA -0.080 4.260 4.340 0.001 0.000 0.219 125 R C 1.051 177.109 176.300 -0.404 0.000 1.091 125 R CA 1.252 57.143 56.100 -0.349 0.000 1.004 125 R CB -0.357 29.634 30.300 -0.515 0.000 0.865 125 R HN 0.137 nan 8.270 nan 0.000 0.469 126 F N 0.347 120.306 119.950 0.015 0.000 2.693 126 F HA 0.384 4.911 4.527 0.001 0.000 0.303 126 F C 1.512 177.319 175.800 0.010 0.000 1.097 126 F CA 0.255 58.264 58.000 0.015 0.000 1.330 126 F CB 0.982 39.994 39.000 0.021 0.000 1.067 126 F HN 0.325 nan 8.300 nan 0.000 0.565 127 G N 0.349 109.214 108.800 0.109 0.000 2.184 127 G HA2 -0.222 3.738 3.960 0.001 0.000 0.206 127 G HA3 -0.222 3.738 3.960 0.001 0.000 0.206 127 G C -0.146 174.783 174.900 0.048 0.000 0.995 127 G CA -0.341 44.799 45.100 0.067 0.000 0.651 127 G HN 0.203 nan 8.290 nan 0.000 0.511 128 L N 2.199 123.460 121.223 0.064 0.000 2.367 128 L HA 0.674 5.014 4.340 0.001 0.000 0.275 128 L C -0.793 176.074 176.870 -0.005 0.000 1.129 128 L CA -0.458 54.397 54.840 0.026 0.000 0.839 128 L CB 0.807 42.894 42.059 0.047 0.000 1.133 128 L HN 0.087 nan 8.230 nan 0.000 0.453 129 D N 2.959 123.337 120.400 -0.038 0.000 2.375 129 D HA 0.513 5.154 4.640 0.001 0.000 0.247 129 D C -0.342 175.908 176.300 -0.084 0.000 1.061 129 D CA -0.053 53.920 54.000 -0.045 0.000 0.834 129 D CB 1.896 42.672 40.800 -0.040 0.000 1.247 129 D HN 0.694 nan 8.370 nan 0.000 0.489 130 T N -1.265 113.248 114.554 -0.068 0.000 2.907 130 T HA 0.812 5.162 4.350 0.001 0.000 0.290 130 T C -0.266 174.397 174.700 -0.062 0.000 1.066 130 T CA -0.928 61.114 62.100 -0.097 0.000 1.012 130 T CB 2.149 70.979 68.868 -0.064 0.000 1.184 130 T HN 0.343 nan 8.240 nan 0.000 0.522 131 M N 1.214 120.771 119.600 -0.072 0.000 2.325 131 M HA 0.432 4.912 4.480 0.001 0.000 0.285 131 M C -3.103 173.198 176.300 0.002 0.000 1.119 131 M CA -1.799 53.488 55.300 -0.021 0.000 0.959 131 M CB 2.455 35.049 32.600 -0.010 0.000 1.737 131 M HN 0.382 nan 8.290 nan 0.000 0.486 132 P HA 0.028 nan 4.420 nan 0.000 0.268 132 P C 0.301 177.663 177.300 0.104 0.000 1.205 132 P CA -0.315 62.825 63.100 0.067 0.000 0.771 132 P CB 0.572 32.311 31.700 0.065 0.000 0.858 133 L N 4.356 125.647 121.223 0.114 0.000 2.042 133 L HA -0.236 4.105 4.340 0.001 0.000 0.210 133 L C 1.467 178.459 176.870 0.203 0.000 1.076 133 L CA 2.334 57.282 54.840 0.181 0.000 0.749 133 L CB -1.339 40.817 42.059 0.162 0.000 0.893 133 L HN 0.383 nan 8.230 nan 0.000 0.432 134 D N -1.126 119.353 120.400 0.131 0.000 2.123 134 D HA -0.253 4.388 4.640 0.001 0.000 0.196 134 D C 1.856 178.213 176.300 0.094 0.000 0.992 134 D CA 1.724 55.784 54.000 0.101 0.000 0.833 134 D CB -0.467 40.375 40.800 0.069 0.000 0.954 134 D HN 0.391 nan 8.370 nan 0.000 0.455 135 K N -0.931 119.529 120.400 0.100 0.000 2.103 135 K HA -0.030 4.290 4.320 0.001 0.000 0.204 135 K C 1.925 178.581 176.600 0.093 0.000 1.052 135 K CA 0.720 57.054 56.287 0.079 0.000 0.945 135 K CB -0.342 32.200 32.500 0.071 0.000 0.722 135 K HN 0.142 nan 8.250 nan 0.000 0.443 136 F N 2.315 122.267 119.950 0.004 0.000 2.095 136 F HA -0.184 4.344 4.527 0.001 0.000 0.298 136 F C 1.851 177.658 175.800 0.013 0.000 1.104 136 F CA 1.335 59.326 58.000 -0.015 0.000 1.232 136 F CB -0.222 38.760 39.000 -0.031 0.000 0.987 136 F HN -0.124 nan 8.300 nan 0.000 0.475 137 I N 0.334 120.905 120.570 0.001 0.000 2.208 137 I HA -0.333 3.837 4.170 0.001 0.000 0.245 137 I C 2.304 178.348 176.117 -0.122 0.000 1.097 137 I CA 1.649 62.896 61.300 -0.088 0.000 1.363 137 I CB -0.626 37.411 38.000 0.061 0.000 1.051 137 I HN 0.165 nan 8.210 nan 0.000 0.413 138 K N 0.287 120.650 120.400 -0.060 0.000 2.148 138 K HA -0.216 4.104 4.320 0.001 0.000 0.204 138 K C 2.046 178.602 176.600 -0.074 0.000 1.050 138 K CA 1.214 57.473 56.287 -0.047 0.000 0.942 138 K CB -0.080 32.413 32.500 -0.012 0.000 0.724 138 K HN 0.122 nan 8.250 nan 0.000 0.446 139 E N 0.988 121.121 120.200 -0.112 0.000 2.107 139 E HA -0.108 4.242 4.350 0.001 0.000 0.191 139 E C 1.743 178.263 176.600 -0.133 0.000 0.982 139 E CA 0.913 57.252 56.400 -0.102 0.000 0.809 139 E CB -0.060 29.587 29.700 -0.088 0.000 0.756 139 E HN -0.029 nan 8.360 nan 0.000 0.459 140 V N 1.028 120.780 119.914 -0.270 0.000 2.343 140 V HA -0.237 3.883 4.120 0.001 0.000 0.247 140 V C 2.139 178.181 176.094 -0.086 0.000 1.051 140 V CA 2.194 64.378 62.300 -0.194 0.000 1.036 140 V CB -0.530 31.093 31.823 -0.333 0.000 0.654 140 V HN 0.307 nan 8.190 nan 0.000 0.451 141 E N -0.211 119.937 120.200 -0.087 0.000 2.058 141 E HA -0.266 4.085 4.350 0.001 0.000 0.194 141 E C 2.134 178.715 176.600 -0.032 0.000 0.997 141 E CA 1.466 57.839 56.400 -0.045 0.000 0.801 141 E CB -0.261 29.417 29.700 -0.037 0.000 0.746 141 E HN 0.409 nan 8.360 nan 0.000 0.450 142 L N 0.863 122.065 121.223 -0.034 0.000 2.083 142 L HA -0.166 4.175 4.340 0.001 0.000 0.209 142 L C 2.272 179.131 176.870 -0.018 0.000 1.083 142 L CA 1.627 56.454 54.840 -0.022 0.000 0.752 142 L CB -0.334 41.713 42.059 -0.019 0.000 0.899 142 L HN 0.188 nan 8.230 nan 0.000 0.433 143 M N -1.857 117.731 119.600 -0.019 0.000 2.086 143 M HA -0.201 4.279 4.480 0.001 0.000 0.261 143 M C 2.011 178.300 176.300 -0.019 0.000 1.067 143 M CA 2.088 57.379 55.300 -0.015 0.000 1.116 143 M CB -0.109 32.489 32.600 -0.004 0.000 1.348 143 M HN 0.144 nan 8.290 nan 0.000 0.407 144 V N 0.908 120.811 119.914 -0.018 0.000 2.295 144 V HA -0.278 3.843 4.120 0.001 0.000 0.246 144 V C 2.063 178.147 176.094 -0.015 0.000 1.049 144 V CA 2.287 64.577 62.300 -0.016 0.000 1.024 144 V CB -0.915 30.901 31.823 -0.013 0.000 0.648 144 V HN 0.543 nan 8.190 nan 0.000 0.447 145 E N -0.008 120.183 120.200 -0.014 0.000 2.097 145 E HA -0.274 4.077 4.350 0.001 0.000 0.196 145 E C 2.293 178.885 176.600 -0.012 0.000 1.000 145 E CA 1.483 57.876 56.400 -0.012 0.000 0.804 145 E CB -0.197 29.496 29.700 -0.011 0.000 0.740 145 E HN 0.574 nan 8.360 nan 0.000 0.454 146 K N 0.703 121.095 120.400 -0.013 0.000 2.097 146 K HA -0.152 4.168 4.320 0.001 0.000 0.206 146 K C 2.104 178.695 176.600 -0.015 0.000 1.049 146 K CA 1.034 57.313 56.287 -0.013 0.000 0.933 146 K CB -0.035 32.457 32.500 -0.014 0.000 0.717 146 K HN 0.149 nan 8.250 nan 0.000 0.442 147 E N 0.670 120.859 120.200 -0.018 0.000 2.077 147 E HA -0.141 4.209 4.350 0.001 0.000 0.193 147 E C 1.150 177.740 176.600 -0.016 0.000 0.989 147 E CA 0.947 57.335 56.400 -0.020 0.000 0.800 147 E CB 0.058 29.743 29.700 -0.025 0.000 0.746 147 E HN 0.282 nan 8.360 nan 0.000 0.452 148 L N 0.674 121.888 121.223 -0.014 0.000 2.848 148 L HA 0.350 4.690 4.340 0.001 0.000 0.240 148 L C -0.241 176.623 176.870 -0.010 0.000 1.232 148 L CA -0.148 54.685 54.840 -0.012 0.000 1.031 148 L CB 0.009 42.062 42.059 -0.011 0.000 1.338 148 L HN 0.025 nan 8.230 nan 0.000 0.509 149 I N 0.000 120.564 120.570 -0.010 0.000 2.984 149 I HA 0.000 4.170 4.170 0.001 0.000 0.288 149 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 149 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 149 I HN 0.000 nan 8.210 nan 0.000 0.494