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 3d4r_1_F DATA FIRST_RESID -7 DATA SEQUENCE HENLYFQGXK IPKIYVEGEL NDGDRVAIEK DGNAIIFLEK DEEYSGNGKL DATA SEQUENCE LYQVIYDDLA KYXSLDTLKK DVLIQYPDKH TLTYLKAGTK LISVPAEGYK DATA SEQUENCE VYPIXDFGFR VLKGYRLATL ESKKGDLRYV NSPVSGTVIF XNEIPSERAN DATA SEQUENCE YVFYXLEE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.226 175.328 -0.169 0.000 0.993 -7 H CA 0.000 55.965 56.048 -0.139 0.000 1.023 -7 H CB 0.000 29.620 29.762 -0.237 0.000 1.292 -6 E N 0.968 121.138 120.200 -0.051 0.000 2.290 -6 E HA -0.035 4.261 4.350 -0.090 0.000 0.199 -6 E C 0.333 176.882 176.600 -0.085 0.000 0.912 -6 E CA 0.028 56.389 56.400 -0.065 0.000 0.924 -6 E CB 0.664 30.334 29.700 -0.051 0.000 0.901 -6 E HN 0.153 nan 8.360 nan 0.000 0.487 -5 N N 1.815 120.467 118.700 -0.079 0.000 2.602 -5 N HA 0.074 4.760 4.740 -0.090 0.000 0.238 -5 N C -0.908 174.472 175.510 -0.216 0.000 1.084 -5 N CA 0.037 53.065 53.050 -0.038 0.000 0.952 -5 N CB 0.195 38.734 38.487 0.088 0.000 1.244 -5 N HN 0.014 nan 8.380 nan 0.000 0.512 -4 L N 4.906 125.978 121.223 -0.252 0.000 2.466 -4 L HA 0.149 4.435 4.340 -0.090 0.000 0.248 -4 L C 0.560 177.387 176.870 -0.071 0.000 1.240 -4 L CA -0.596 54.007 54.840 -0.396 0.000 1.180 -4 L CB -0.622 41.326 42.059 -0.186 0.000 1.413 -4 L HN 0.595 nan 8.230 nan 0.000 0.406 -3 Y N -1.802 118.514 120.300 0.026 0.000 2.574 -3 Y HA -0.021 4.476 4.550 -0.088 0.000 0.294 -3 Y C 1.345 177.219 175.900 -0.043 0.000 1.142 -3 Y CA 0.193 58.272 58.100 -0.035 0.000 1.314 -3 Y CB -0.600 37.786 38.460 -0.122 0.000 0.991 -3 Y HN 0.208 nan 8.280 nan 0.000 0.555 -2 F N 0.816 120.898 119.950 0.220 0.000 2.695 -2 F HA 0.232 4.706 4.527 -0.089 0.000 0.303 -2 F C 1.163 177.030 175.800 0.112 0.000 1.091 -2 F CA -1.097 56.988 58.000 0.142 0.000 1.300 -2 F CB -0.436 38.562 39.000 -0.004 0.000 1.071 -2 F HN 0.039 nan 8.300 nan 0.000 0.578 -1 Q N 0.878 120.843 119.800 0.276 0.000 2.300 -1 Q HA 0.393 4.679 4.340 -0.090 0.000 0.280 -1 Q C 0.867 176.948 176.000 0.135 0.000 1.033 -1 Q CA 0.802 56.714 55.803 0.182 0.000 0.903 -1 Q CB 0.439 29.254 28.738 0.129 0.000 1.195 -1 Q HN 0.502 nan 8.270 nan 0.000 0.386 3 I N -0.074 120.386 120.570 -0.183 0.000 2.957 3 I HA 0.765 4.881 4.170 -0.090 0.000 0.310 3 I C -2.497 173.402 176.117 -0.363 0.000 1.063 3 I CA -2.883 58.191 61.300 -0.377 0.000 1.033 3 I CB 1.776 39.410 38.000 -0.610 0.000 1.230 3 I HN 0.280 nan 8.210 nan 0.000 0.447 4 P HA 0.280 nan 4.420 nan 0.000 0.275 4 P C -1.372 175.828 177.300 -0.166 0.000 1.266 4 P CA -0.499 62.419 63.100 -0.304 0.000 0.793 4 P CB 0.424 31.922 31.700 -0.336 0.000 1.074 5 K N 0.636 120.993 120.400 -0.072 0.000 2.159 5 K HA 0.586 4.852 4.320 -0.090 0.000 0.266 5 K C -0.490 176.089 176.600 -0.034 0.000 0.975 5 K CA -0.669 55.569 56.287 -0.082 0.000 0.865 5 K CB 1.351 33.755 32.500 -0.159 0.000 1.087 5 K HN 0.401 nan 8.250 nan 0.000 0.446 6 I N 2.774 123.271 120.570 -0.122 0.000 2.509 6 I HA 0.353 4.469 4.170 -0.090 0.000 0.293 6 I C -1.579 174.356 176.117 -0.304 0.000 1.020 6 I CA -0.888 60.342 61.300 -0.116 0.000 1.088 6 I CB 0.946 38.837 38.000 -0.183 0.000 1.267 6 I HN 0.527 nan 8.210 nan 0.000 0.430 7 Y N 5.572 125.806 120.300 -0.111 0.000 2.376 7 Y HA 0.599 5.081 4.550 -0.115 0.000 0.340 7 Y C -0.398 175.395 175.900 -0.178 0.000 0.965 7 Y CA -0.837 57.194 58.100 -0.115 0.000 1.078 7 Y CB 1.974 40.385 38.460 -0.081 0.000 1.193 7 Y HN 0.134 nan 8.280 nan 0.000 0.452 8 V N 2.617 122.479 119.914 -0.086 0.000 2.555 8 V HA 0.244 4.310 4.120 -0.090 0.000 0.302 8 V C -0.109 175.900 176.094 -0.140 0.000 1.038 8 V CA -1.290 60.851 62.300 -0.266 0.000 0.887 8 V CB 1.784 33.208 31.823 -0.664 0.000 0.991 8 V HN 0.772 nan 8.190 nan 0.000 0.434 9 E N 2.841 122.962 120.200 -0.132 0.000 2.414 9 E HA 0.275 4.571 4.350 -0.090 0.000 0.263 9 E C 1.223 177.817 176.600 -0.010 0.000 1.000 9 E CA 0.880 57.260 56.400 -0.034 0.000 0.914 9 E CB 0.572 30.255 29.700 -0.030 0.000 0.948 9 E HN 1.097 nan 8.360 nan 0.000 0.444 10 G N 4.078 112.941 108.800 0.105 0.000 2.180 10 G HA2 -0.331 3.575 3.960 -0.090 0.000 0.263 10 G HA3 -0.331 3.575 3.960 -0.090 0.000 0.263 10 G C 0.268 175.144 174.900 -0.038 0.000 0.989 10 G CA 0.786 45.931 45.100 0.076 0.000 0.692 10 G HN 0.590 nan 8.290 nan 0.000 0.526 11 E N 0.199 120.362 120.200 -0.061 0.000 1.979 11 E HA 0.449 4.745 4.350 -0.090 0.000 0.285 11 E C 0.733 177.040 176.600 -0.487 0.000 1.188 11 E CA -0.911 55.398 56.400 -0.151 0.000 1.214 11 E CB -0.425 29.212 29.700 -0.105 0.000 1.210 11 E HN 0.348 nan 8.360 nan 0.000 0.477 12 L N 4.199 125.045 121.223 -0.628 0.000 2.584 12 L HA 0.137 4.423 4.340 -0.090 0.000 0.272 12 L C -0.458 176.099 176.870 -0.523 0.000 1.195 12 L CA 0.683 54.960 54.840 -0.937 0.000 0.920 12 L CB -0.492 41.284 42.059 -0.471 0.000 1.173 12 L HN 0.624 nan 8.230 nan 0.000 0.489 13 N N 1.178 119.585 118.700 -0.490 0.000 3.277 13 N HA 0.368 5.054 4.740 -0.090 0.000 0.278 13 N C -0.407 175.136 175.510 0.055 0.000 1.544 13 N CA -0.118 52.867 53.050 -0.109 0.000 0.869 13 N CB 0.398 38.865 38.487 -0.033 0.000 1.584 13 N HN 0.159 nan 8.380 nan 0.000 0.564 14 D N -1.564 118.884 120.400 0.080 0.000 2.395 14 D HA 0.414 5.000 4.640 -0.090 0.000 0.226 14 D C 0.777 177.151 176.300 0.123 0.000 1.146 14 D CA 0.041 54.105 54.000 0.107 0.000 0.830 14 D CB -0.644 40.198 40.800 0.071 0.000 0.958 14 D HN 0.759 nan 8.370 nan 0.000 0.501 15 G N -0.291 108.604 108.800 0.159 0.000 2.588 15 G HA2 0.414 4.321 3.960 -0.090 0.000 0.281 15 G HA3 0.414 4.321 3.960 -0.090 0.000 0.281 15 G C -0.189 174.797 174.900 0.144 0.000 1.236 15 G CA -0.320 44.855 45.100 0.125 0.000 0.969 15 G HN 0.237 nan 8.290 nan 0.000 0.504 16 D N -0.322 120.149 120.400 0.118 0.000 2.357 16 D HA 0.321 4.907 4.640 -0.090 0.000 0.242 16 D C 0.391 176.840 176.300 0.248 0.000 1.153 16 D CA 0.594 54.702 54.000 0.181 0.000 0.918 16 D CB 1.111 42.064 40.800 0.256 0.000 1.181 16 D HN 0.219 nan 8.370 nan 0.000 0.435 17 R N -0.155 120.405 120.500 0.101 0.000 2.837 17 R HA 0.685 4.971 4.340 -0.090 0.000 0.271 17 R C -1.110 174.995 176.300 -0.326 0.000 0.993 17 R CA -1.040 54.951 56.100 -0.181 0.000 0.931 17 R CB 2.503 32.535 30.300 -0.447 0.000 1.206 17 R HN 0.204 nan 8.270 nan 0.000 0.474 18 V N 0.838 120.408 119.914 -0.574 0.000 2.638 18 V HA 0.761 4.828 4.120 -0.090 0.000 0.306 18 V C -1.187 174.517 176.094 -0.650 0.000 1.052 18 V CA -0.518 61.328 62.300 -0.757 0.000 0.885 18 V CB 1.807 32.901 31.823 -1.213 0.000 0.999 18 V HN 0.920 nan 8.190 nan 0.000 0.424 19 A N 7.753 130.198 122.820 -0.623 0.000 2.260 19 A HA 0.752 5.018 4.320 -0.090 0.000 0.308 19 A C -0.530 176.787 177.584 -0.445 0.000 1.254 19 A CA -0.530 51.166 52.037 -0.569 0.000 0.874 19 A CB 0.332 18.964 19.000 -0.613 0.000 1.153 19 A HN 0.683 nan 8.150 nan 0.000 0.527 20 I N 3.354 123.704 120.570 -0.367 0.000 2.297 20 I HA 0.296 4.412 4.170 -0.090 0.000 0.291 20 I C 0.204 176.200 176.117 -0.203 0.000 1.033 20 I CA 0.002 61.094 61.300 -0.347 0.000 1.253 20 I CB 0.551 38.337 38.000 -0.358 0.000 1.396 20 I HN 0.655 nan 8.210 nan 0.000 0.476 21 E N 5.269 125.362 120.200 -0.178 0.000 2.303 21 E HA 0.369 4.665 4.350 -0.090 0.000 0.254 21 E C -0.155 176.397 176.600 -0.080 0.000 0.979 21 E CA -1.005 55.342 56.400 -0.088 0.000 0.843 21 E CB 1.054 30.717 29.700 -0.062 0.000 1.245 21 E HN 0.240 nan 8.360 nan 0.000 0.413 22 K N 0.441 120.814 120.400 -0.044 0.000 3.311 22 K HA -0.264 4.002 4.320 -0.090 0.000 0.270 22 K C -0.059 176.525 176.600 -0.027 0.000 0.927 22 K CA 0.919 57.187 56.287 -0.033 0.000 0.706 22 K CB -2.364 30.114 32.500 -0.036 0.000 1.418 22 K HN 0.962 nan 8.250 nan 0.000 0.459 23 D N -1.548 118.842 120.400 -0.017 0.000 2.701 23 D HA -0.149 4.437 4.640 -0.090 0.000 0.235 23 D C 1.094 177.400 176.300 0.011 0.000 1.155 23 D CA 1.716 55.718 54.000 0.003 0.000 0.649 23 D CB -1.884 38.921 40.800 0.009 0.000 1.050 23 D HN 1.347 nan 8.370 nan 0.000 0.425 24 G N -1.089 107.693 108.800 -0.030 0.000 2.195 24 G HA2 -0.234 3.672 3.960 -0.090 0.000 0.224 24 G HA3 -0.234 3.672 3.960 -0.090 0.000 0.224 24 G C 0.991 175.826 174.900 -0.108 0.000 0.990 24 G CA 0.787 45.854 45.100 -0.055 0.000 0.639 24 G HN 0.880 nan 8.290 nan 0.000 0.514 25 N N 0.999 119.652 118.700 -0.078 0.000 2.398 25 N HA 0.439 5.126 4.740 -0.090 0.000 0.188 25 N C 0.707 176.163 175.510 -0.090 0.000 1.122 25 N CA 1.110 54.120 53.050 -0.066 0.000 0.866 25 N CB 0.615 39.081 38.487 -0.035 0.000 0.970 25 N HN 0.990 nan 8.380 nan 0.000 0.462 26 A N 0.578 123.319 122.820 -0.131 0.000 2.449 26 A HA 0.674 4.940 4.320 -0.090 0.000 0.302 26 A C -1.152 176.298 177.584 -0.223 0.000 1.048 26 A CA -0.516 51.439 52.037 -0.136 0.000 0.708 26 A CB 1.670 20.613 19.000 -0.094 0.000 1.274 26 A HN -0.052 nan 8.150 nan 0.000 0.410 27 I N 2.264 122.692 120.570 -0.238 0.000 2.466 27 I HA 0.487 4.603 4.170 -0.090 0.000 0.289 27 I C -0.808 175.105 176.117 -0.339 0.000 1.026 27 I CA -0.483 60.591 61.300 -0.376 0.000 1.078 27 I CB 1.251 39.007 38.000 -0.408 0.000 1.249 27 I HN 0.536 nan 8.210 nan 0.000 0.429 28 I N 5.796 126.107 120.570 -0.432 0.000 2.468 28 I HA 0.327 4.443 4.170 -0.090 0.000 0.285 28 I C -0.871 174.990 176.117 -0.427 0.000 1.039 28 I CA -0.457 60.668 61.300 -0.292 0.000 1.074 28 I CB 1.748 39.656 38.000 -0.153 0.000 1.228 28 I HN 0.226 nan 8.210 nan 0.000 0.436 29 F N 6.363 126.203 119.950 -0.183 0.000 2.445 29 F HA 0.371 4.835 4.527 -0.105 0.000 0.359 29 F C 0.333 176.048 175.800 -0.142 0.000 1.101 29 F CA -0.306 57.571 58.000 -0.206 0.000 1.177 29 F CB 0.619 39.519 39.000 -0.167 0.000 1.110 29 F HN 0.163 nan 8.300 nan 0.000 0.522 30 L N 2.839 124.047 121.223 -0.025 0.000 2.371 30 L HA 0.435 4.721 4.340 -0.090 0.000 0.272 30 L C 0.717 177.606 176.870 0.031 0.000 1.124 30 L CA -0.700 54.128 54.840 -0.020 0.000 0.816 30 L CB 0.401 42.403 42.059 -0.094 0.000 1.129 30 L HN 0.700 nan 8.230 nan 0.000 0.448 31 E N 1.842 122.062 120.200 0.034 0.000 2.398 31 E HA 0.396 4.692 4.350 -0.090 0.000 0.263 31 E C 0.295 176.916 176.600 0.036 0.000 1.046 31 E CA -0.072 56.349 56.400 0.035 0.000 0.908 31 E CB 0.117 29.834 29.700 0.030 0.000 0.963 31 E HN 0.595 nan 8.360 nan 0.000 0.431 32 K N 0.413 120.836 120.400 0.038 0.000 2.484 32 K HA 0.431 4.697 4.320 -0.090 0.000 0.280 32 K C 1.188 177.812 176.600 0.039 0.000 1.013 32 K CA 1.506 57.818 56.287 0.042 0.000 1.029 32 K CB -1.524 31.000 32.500 0.039 0.000 0.902 32 K HN 2.122 nan 8.250 nan 0.000 0.481 33 D N -1.646 118.781 120.400 0.045 0.000 2.946 33 D HA -0.053 4.534 4.640 -0.090 0.000 0.202 33 D C 0.468 176.794 176.300 0.043 0.000 1.068 33 D CA 2.389 56.416 54.000 0.044 0.000 1.011 33 D CB -2.234 38.588 40.800 0.037 0.000 1.105 33 D HN 1.927 nan 8.370 nan 0.000 0.425 34 E N -0.442 119.784 120.200 0.044 0.000 2.360 34 E HA 0.586 4.882 4.350 -0.090 0.000 0.269 34 E C 0.336 176.975 176.600 0.066 0.000 1.022 34 E CA 0.790 57.219 56.400 0.048 0.000 0.887 34 E CB 0.118 29.846 29.700 0.047 0.000 0.990 34 E HN 1.930 nan 8.360 nan 0.000 0.426 35 E N 1.704 121.940 120.200 0.060 0.000 2.129 35 E HA 0.438 4.734 4.350 -0.090 0.000 0.283 35 E C -0.699 175.956 176.600 0.093 0.000 1.080 35 E CA -0.662 55.780 56.400 0.070 0.000 0.867 35 E CB 0.308 30.031 29.700 0.038 0.000 1.056 35 E HN 0.655 nan 8.360 nan 0.000 0.404 36 Y N 2.444 122.736 120.300 -0.012 0.000 2.393 36 Y HA 0.356 4.864 4.550 -0.071 0.000 0.338 36 Y C 0.968 176.857 175.900 -0.018 0.000 1.029 36 Y CA -0.167 57.918 58.100 -0.026 0.000 1.239 36 Y CB 1.375 39.808 38.460 -0.045 0.000 1.170 36 Y HN 0.382 nan 8.280 nan 0.000 0.515 37 S N 3.267 118.655 115.700 -0.519 0.000 2.539 37 S HA 0.211 4.627 4.470 -0.090 0.000 0.221 37 S C 0.956 175.213 174.600 -0.572 0.000 0.987 37 S CA 0.122 58.078 58.200 -0.407 0.000 0.929 37 S CB 0.128 63.199 63.200 -0.214 0.000 0.832 37 S HN 0.961 nan 8.310 nan 0.000 0.492 38 G N 1.638 109.746 108.800 -1.152 0.000 2.583 38 G HA2 0.158 4.064 3.960 -0.090 0.000 0.275 38 G HA3 0.158 4.064 3.960 -0.090 0.000 0.275 38 G C 0.189 174.869 174.900 -0.367 0.000 1.342 38 G CA -0.347 44.294 45.100 -0.766 0.000 1.030 38 G HN 0.348 nan 8.290 nan 0.000 0.520 39 N N -0.170 118.491 118.700 -0.066 0.000 2.365 39 N HA 0.163 4.850 4.740 -0.090 0.000 0.257 39 N C 0.707 176.278 175.510 0.101 0.000 1.287 39 N CA -0.040 53.032 53.050 0.036 0.000 0.882 39 N CB 1.329 39.811 38.487 -0.008 0.000 1.250 39 N HN 0.513 nan 8.380 nan 0.000 0.507 40 G N 0.406 109.327 108.800 0.202 0.000 2.531 40 G HA2 0.339 4.245 3.960 -0.090 0.000 0.281 40 G HA3 0.339 4.245 3.960 -0.090 0.000 0.281 40 G C -0.179 174.749 174.900 0.045 0.000 1.382 40 G CA -0.352 44.803 45.100 0.092 0.000 1.045 40 G HN -0.004 nan 8.290 nan 0.000 0.533 41 K N -0.042 120.333 120.400 -0.041 0.000 2.201 41 K HA 0.374 4.640 4.320 -0.090 0.000 0.278 41 K C -0.633 175.861 176.600 -0.177 0.000 1.027 41 K CA -0.131 56.120 56.287 -0.060 0.000 0.909 41 K CB 1.637 34.113 32.500 -0.040 0.000 1.062 41 K HN 0.149 nan 8.250 nan 0.000 0.465 42 L N 5.033 126.153 121.223 -0.171 0.000 2.275 42 L HA 0.392 4.679 4.340 -0.090 0.000 0.288 42 L C -0.424 176.318 176.870 -0.214 0.000 1.046 42 L CA -0.722 53.916 54.840 -0.336 0.000 0.805 42 L CB 0.585 42.405 42.059 -0.398 0.000 1.193 42 L HN 0.379 nan 8.230 nan 0.000 0.426 43 L N 3.600 124.645 121.223 -0.296 0.000 2.317 43 L HA 0.498 4.785 4.340 -0.090 0.000 0.281 43 L C -1.077 175.719 176.870 -0.124 0.000 1.024 43 L CA -0.766 54.011 54.840 -0.105 0.000 0.810 43 L CB 1.249 43.257 42.059 -0.084 0.000 1.240 43 L HN 0.389 nan 8.230 nan 0.000 0.427 44 Y N 0.577 120.898 120.300 0.035 0.000 2.429 44 Y HA 0.275 4.825 4.550 0.001 0.000 0.342 44 Y C 0.293 176.201 175.900 0.013 0.000 1.004 44 Y CA -0.600 57.543 58.100 0.072 0.000 1.075 44 Y CB 1.665 40.124 38.460 -0.002 0.000 1.214 44 Y HN 0.504 nan 8.280 nan 0.000 0.455 45 Q N 2.940 122.787 119.800 0.079 0.000 2.289 45 Q HA 0.416 4.702 4.340 -0.090 0.000 0.273 45 Q C -0.944 174.976 176.000 -0.132 0.000 1.029 45 Q CA -0.364 55.270 55.803 -0.281 0.000 0.896 45 Q CB 0.595 29.095 28.738 -0.397 0.000 1.182 45 Q HN 0.644 nan 8.270 nan 0.000 0.385 46 V N 2.090 121.890 119.914 -0.190 0.000 2.769 46 V HA 0.522 4.588 4.120 -0.090 0.000 0.312 46 V C -0.044 175.983 176.094 -0.111 0.000 1.061 46 V CA -0.427 61.806 62.300 -0.113 0.000 0.931 46 V CB 1.671 33.422 31.823 -0.120 0.000 1.010 46 V HN 0.934 nan 8.190 nan 0.000 0.433 47 I N 1.038 121.581 120.570 -0.046 0.000 3.623 47 I HA 0.321 4.437 4.170 -0.090 0.000 0.253 47 I C -0.184 175.876 176.117 -0.095 0.000 1.144 47 I CA 0.034 61.269 61.300 -0.108 0.000 1.461 47 I CB 0.455 38.289 38.000 -0.277 0.000 1.575 47 I HN 0.576 nan 8.210 nan 0.000 0.445 48 Y N 2.517 122.815 120.300 -0.004 0.000 2.700 48 Y HA 0.501 4.997 4.550 -0.090 0.000 0.333 48 Y C -0.604 175.245 175.900 -0.086 0.000 1.036 48 Y CA -0.560 57.423 58.100 -0.194 0.000 1.287 48 Y CB 0.205 38.203 38.460 -0.770 0.000 1.132 48 Y HN 0.051 nan 8.280 nan 0.000 0.510 49 D N 0.571 121.157 120.400 0.309 0.000 2.599 49 D HA 0.131 4.717 4.640 -0.090 0.000 0.252 49 D C -1.781 174.729 176.300 0.350 0.000 1.232 49 D CA -0.719 53.462 54.000 0.303 0.000 0.819 49 D CB 2.014 42.972 40.800 0.263 0.000 1.401 49 D HN 0.284 nan 8.370 nan 0.000 0.429 50 D N 1.793 122.317 120.400 0.207 0.000 2.396 50 D HA 0.139 4.725 4.640 -0.090 0.000 0.225 50 D C 0.929 177.234 176.300 0.008 0.000 1.121 50 D CA -0.420 53.665 54.000 0.143 0.000 0.853 50 D CB 0.878 41.709 40.800 0.053 0.000 1.043 50 D HN 0.240 nan 8.370 nan 0.000 0.500 51 L N 4.334 125.607 121.223 0.082 0.000 2.265 51 L HA 0.001 4.287 4.340 -0.090 0.000 0.215 51 L C 2.102 178.789 176.870 -0.305 0.000 1.117 51 L CA 1.596 56.355 54.840 -0.136 0.000 0.782 51 L CB -0.323 41.506 42.059 -0.384 0.000 0.914 51 L HN 0.576 nan 8.230 nan 0.000 0.441 52 A N -0.919 121.761 122.820 -0.234 0.000 2.131 52 A HA -0.222 4.044 4.320 -0.090 0.000 0.220 52 A C 2.236 179.700 177.584 -0.199 0.000 1.158 52 A CA 1.564 53.522 52.037 -0.132 0.000 0.665 52 A CB -0.486 18.533 19.000 0.032 0.000 0.795 52 A HN 0.502 nan 8.150 nan 0.000 0.460 53 K N -1.484 118.678 120.400 -0.397 0.000 2.211 53 K HA -0.038 4.228 4.320 -0.090 0.000 0.203 53 K C -0.123 176.165 176.600 -0.519 0.000 1.050 53 K CA 0.668 56.632 56.287 -0.540 0.000 0.945 53 K CB -0.147 31.838 32.500 -0.858 0.000 0.732 53 K HN 0.612 nan 8.250 nan 0.000 0.451 57 L N 2.333 123.571 121.223 0.024 0.000 5.249 57 L HA -0.317 3.969 4.340 -0.090 0.000 0.053 57 L C 0.369 177.271 176.870 0.052 0.000 3.314 57 L CA 1.881 56.742 54.840 0.035 0.000 1.313 57 L CB -0.967 41.110 42.059 0.029 0.000 3.104 57 L HN 0.770 nan 8.230 nan 0.000 1.002 58 D N -1.098 119.333 120.400 0.051 0.000 2.599 58 D HA 0.234 4.820 4.640 -0.090 0.000 0.249 58 D C 0.067 176.398 176.300 0.051 0.000 1.313 58 D CA 0.564 54.606 54.000 0.070 0.000 0.815 58 D CB 0.338 41.184 40.800 0.077 0.000 1.077 58 D HN 0.576 nan 8.370 nan 0.000 0.492 59 T N -1.494 113.079 114.554 0.032 0.000 2.829 59 T HA 0.508 4.804 4.350 -0.090 0.000 0.280 59 T C -0.285 174.419 174.700 0.007 0.000 0.999 59 T CA -1.032 61.079 62.100 0.018 0.000 0.983 59 T CB 1.674 70.550 68.868 0.012 0.000 0.968 59 T HN -0.037 nan 8.240 nan 0.000 0.446 60 L N 3.338 124.558 121.223 -0.005 0.000 2.462 60 L HA 0.356 4.642 4.340 -0.090 0.000 0.272 60 L C 1.317 178.182 176.870 -0.008 0.000 1.166 60 L CA 0.405 55.237 54.840 -0.015 0.000 0.880 60 L CB 0.383 42.417 42.059 -0.041 0.000 1.142 60 L HN 0.828 nan 8.230 nan 0.000 0.473 61 K N 2.714 123.121 120.400 0.013 0.000 2.314 61 K HA 0.109 4.375 4.320 -0.090 0.000 0.198 61 K C -0.040 176.566 176.600 0.011 0.000 1.045 61 K CA 0.462 56.760 56.287 0.018 0.000 0.988 61 K CB 0.358 32.880 32.500 0.038 0.000 0.783 61 K HN 0.358 nan 8.250 nan 0.000 0.484 62 K N 1.427 121.829 120.400 0.002 0.000 2.318 62 K HA 0.216 4.482 4.320 -0.090 0.000 0.249 62 K C -1.149 175.404 176.600 -0.079 0.000 0.942 62 K CA -0.727 55.539 56.287 -0.035 0.000 0.808 62 K CB 1.675 34.136 32.500 -0.064 0.000 1.189 62 K HN -0.122 nan 8.250 nan 0.000 0.428 63 D N 1.009 121.368 120.400 -0.069 0.000 2.424 63 D HA 0.146 4.732 4.640 -0.090 0.000 0.244 63 D C -0.319 175.929 176.300 -0.087 0.000 1.134 63 D CA 0.132 54.080 54.000 -0.086 0.000 0.881 63 D CB 0.792 41.614 40.800 0.037 0.000 1.191 63 D HN -0.023 nan 8.370 nan 0.000 0.445 64 V N 3.090 122.933 119.914 -0.117 0.000 2.735 64 V HA 0.480 4.547 4.120 -0.090 0.000 0.310 64 V C -0.292 175.816 176.094 0.024 0.000 1.061 64 V CA -0.892 61.359 62.300 -0.081 0.000 0.913 64 V CB 2.136 33.878 31.823 -0.135 0.000 1.005 64 V HN 0.363 nan 8.190 nan 0.000 0.428 65 L N 5.189 126.468 121.223 0.094 0.000 2.385 65 L HA 0.693 4.979 4.340 -0.090 0.000 0.273 65 L C -1.235 175.738 176.870 0.171 0.000 0.990 65 L CA -0.327 54.610 54.840 0.161 0.000 0.821 65 L CB 1.688 43.808 42.059 0.102 0.000 1.279 65 L HN 0.565 nan 8.230 nan 0.000 0.412 66 I N 4.234 124.858 120.570 0.091 0.000 2.378 66 I HA 0.359 4.475 4.170 -0.090 0.000 0.291 66 I C -0.640 175.389 176.117 -0.147 0.000 0.992 66 I CA -0.453 60.819 61.300 -0.047 0.000 1.154 66 I CB 1.906 39.779 38.000 -0.210 0.000 1.315 66 I HN 0.607 nan 8.210 nan 0.000 0.448 67 Q N 6.199 125.957 119.800 -0.070 0.000 2.357 67 Q HA 0.369 4.655 4.340 -0.090 0.000 0.266 67 Q C -1.585 174.325 176.000 -0.150 0.000 1.021 67 Q CA -0.658 55.133 55.803 -0.021 0.000 0.784 67 Q CB 1.121 29.966 28.738 0.178 0.000 1.243 67 Q HN 0.471 nan 8.270 nan 0.000 0.465 68 Y N 3.908 124.243 120.300 0.058 0.000 2.326 68 Y HA 0.151 4.650 4.550 -0.085 0.000 0.333 68 Y C -1.337 174.549 175.900 -0.023 0.000 1.240 68 Y CA -1.894 56.215 58.100 0.015 0.000 1.365 68 Y CB 0.264 38.746 38.460 0.036 0.000 1.289 68 Y HN 0.655 nan 8.280 nan 0.000 0.548 69 P HA -0.137 nan 4.420 nan 0.000 0.228 69 P C 0.623 177.946 177.300 0.038 0.000 1.151 69 P CA 1.437 64.555 63.100 0.030 0.000 0.770 69 P CB 0.083 31.785 31.700 0.003 0.000 0.786 70 D N 0.386 120.840 120.400 0.090 0.000 2.219 70 D HA -0.177 4.409 4.640 -0.090 0.000 0.205 70 D C 0.512 176.845 176.300 0.054 0.000 0.970 70 D CA 0.645 54.712 54.000 0.112 0.000 0.851 70 D CB -0.854 40.043 40.800 0.161 0.000 0.943 70 D HN 0.104 nan 8.370 nan 0.000 0.488 71 K N -0.945 119.438 120.400 -0.027 0.000 3.192 71 K HA -0.202 4.064 4.320 -0.090 0.000 0.278 71 K C -0.077 176.290 176.600 -0.388 0.000 1.164 71 K CA 0.918 57.081 56.287 -0.206 0.000 0.816 71 K CB -1.971 30.374 32.500 -0.259 0.000 1.256 71 K HN 0.533 nan 8.250 nan 0.000 0.497 72 H N -2.007 117.069 119.070 0.011 0.000 3.329 72 H HA 0.069 4.573 4.556 -0.087 0.000 0.234 72 H C 0.246 175.612 175.328 0.063 0.000 0.957 72 H CA 0.366 56.425 56.048 0.020 0.000 1.066 72 H CB 1.192 30.961 29.762 0.013 0.000 1.435 72 H HN 0.071 nan 8.280 nan 0.000 0.513 73 T N 3.472 118.168 114.554 0.237 0.000 2.895 73 T HA 0.545 4.842 4.350 -0.090 0.000 0.283 73 T C -0.240 174.711 174.700 0.417 0.000 1.014 73 T CA -0.663 61.600 62.100 0.273 0.000 1.037 73 T CB 2.036 71.006 68.868 0.170 0.000 1.006 73 T HN 0.160 nan 8.240 nan 0.000 0.468 74 L N -0.570 120.879 121.223 0.377 0.000 2.415 74 L HA 0.940 5.226 4.340 -0.090 0.000 0.256 74 L C -0.764 176.316 176.870 0.350 0.000 1.010 74 L CA -0.648 54.398 54.840 0.344 0.000 0.826 74 L CB 1.849 44.073 42.059 0.275 0.000 1.405 74 L HN 0.472 nan 8.230 nan 0.000 0.410 75 T N 1.362 116.086 114.554 0.284 0.000 2.848 75 T HA 0.515 4.811 4.350 -0.090 0.000 0.285 75 T C -1.830 172.999 174.700 0.215 0.000 0.995 75 T CA -0.137 62.116 62.100 0.255 0.000 0.970 75 T CB 0.974 70.016 68.868 0.290 0.000 0.976 75 T HN 0.614 nan 8.240 nan 0.000 0.441 76 Y N 4.227 124.556 120.300 0.048 0.000 2.338 76 Y HA 0.618 5.114 4.550 -0.089 0.000 0.328 76 Y C -1.530 174.373 175.900 0.005 0.000 0.965 76 Y CA -1.520 56.581 58.100 0.003 0.000 1.208 76 Y CB 0.608 39.053 38.460 -0.025 0.000 1.132 76 Y HN 0.516 nan 8.280 nan 0.000 0.469 77 L N 7.347 128.326 121.223 -0.407 0.000 2.276 77 L HA 0.466 4.753 4.340 -0.090 0.000 0.286 77 L C -0.030 176.477 176.870 -0.606 0.000 1.024 77 L CA -0.816 53.785 54.840 -0.399 0.000 0.826 77 L CB 1.128 43.084 42.059 -0.170 0.000 1.211 77 L HN 0.570 nan 8.230 nan 0.000 0.422 78 K N 1.929 121.967 120.400 -0.603 0.000 2.319 78 K HA 0.399 4.665 4.320 -0.090 0.000 0.265 78 K C 0.361 176.835 176.600 -0.210 0.000 1.000 78 K CA -0.428 55.605 56.287 -0.424 0.000 0.943 78 K CB 0.977 33.325 32.500 -0.254 0.000 0.950 78 K HN 0.692 nan 8.250 nan 0.000 0.485 79 A N 0.972 123.711 122.820 -0.134 0.000 2.531 79 A HA 0.336 4.602 4.320 -0.090 0.000 0.236 79 A C 1.190 178.740 177.584 -0.056 0.000 1.062 79 A CA 0.930 52.923 52.037 -0.074 0.000 0.760 79 A CB -0.525 18.451 19.000 -0.040 0.000 0.995 79 A HN 0.928 nan 8.150 nan 0.000 0.501 80 G N 1.296 110.073 108.800 -0.038 0.000 2.213 80 G HA2 -0.187 3.719 3.960 -0.090 0.000 0.226 80 G HA3 -0.187 3.719 3.960 -0.090 0.000 0.226 80 G C 0.458 175.343 174.900 -0.025 0.000 0.992 80 G CA 0.281 45.366 45.100 -0.025 0.000 0.632 80 G HN 1.213 nan 8.290 nan 0.000 0.511 81 T N 2.128 116.657 114.554 -0.042 0.000 2.853 81 T HA 0.419 4.715 4.350 -0.090 0.000 0.298 81 T C 0.337 175.034 174.700 -0.006 0.000 0.978 81 T CA 0.825 62.906 62.100 -0.032 0.000 1.152 81 T CB 1.318 70.152 68.868 -0.056 0.000 0.914 81 T HN 0.508 nan 8.240 nan 0.000 0.539 82 K N 5.036 125.442 120.400 0.009 0.000 2.297 82 K HA 0.467 4.733 4.320 -0.090 0.000 0.286 82 K C -0.578 176.050 176.600 0.047 0.000 1.053 82 K CA -0.513 55.790 56.287 0.028 0.000 0.940 82 K CB -0.255 32.261 32.500 0.027 0.000 1.019 82 K HN 0.555 nan 8.250 nan 0.000 0.475 83 L N 4.512 125.779 121.223 0.074 0.000 2.354 83 L HA 0.610 4.896 4.340 -0.090 0.000 0.269 83 L C -0.095 176.863 176.870 0.147 0.000 1.005 83 L CA -1.099 53.813 54.840 0.121 0.000 0.819 83 L CB 2.142 44.296 42.059 0.159 0.000 1.311 83 L HN 0.580 nan 8.230 nan 0.000 0.423 84 I N 1.504 122.162 120.570 0.147 0.000 2.359 84 I HA 0.245 4.361 4.170 -0.090 0.000 0.294 84 I C 0.267 176.464 176.117 0.134 0.000 0.987 84 I CA -0.259 61.114 61.300 0.121 0.000 1.225 84 I CB 1.894 39.942 38.000 0.080 0.000 1.366 84 I HN 0.605 nan 8.210 nan 0.000 0.466 85 S N 6.158 121.912 115.700 0.091 0.000 2.462 85 S HA 0.620 5.036 4.470 -0.090 0.000 0.294 85 S C -0.617 173.950 174.600 -0.055 0.000 1.144 85 S CA -0.602 57.554 58.200 -0.074 0.000 1.088 85 S CB 1.530 64.690 63.200 -0.068 0.000 1.009 85 S HN 0.342 nan 8.310 nan 0.000 0.484 86 V N 5.176 125.051 119.914 -0.064 0.000 2.305 86 V HA 0.457 4.523 4.120 -0.090 0.000 0.275 86 V C -2.261 173.874 176.094 0.069 0.000 1.020 86 V CA -1.784 60.536 62.300 0.033 0.000 0.811 86 V CB 0.758 32.627 31.823 0.077 0.000 1.031 86 V HN 0.824 nan 8.190 nan 0.000 0.439 87 P HA 0.434 nan 4.420 nan 0.000 0.278 87 P C -0.611 176.747 177.300 0.096 0.000 1.238 87 P CA -0.272 62.851 63.100 0.038 0.000 0.794 87 P CB 1.805 33.507 31.700 0.004 0.000 0.955 88 A N 2.866 125.757 122.820 0.119 0.000 2.586 88 A HA 0.434 4.700 4.320 -0.090 0.000 0.320 88 A C -0.306 177.330 177.584 0.088 0.000 1.281 88 A CA -0.457 51.670 52.037 0.149 0.000 0.775 88 A CB 0.284 19.449 19.000 0.275 0.000 1.122 88 A HN 0.509 nan 8.150 nan 0.000 0.470 89 E N 0.881 121.112 120.200 0.052 0.000 2.210 89 E HA 0.699 4.995 4.350 -0.090 0.000 0.266 89 E C 0.075 176.693 176.600 0.030 0.000 0.883 89 E CA -0.565 55.846 56.400 0.019 0.000 0.761 89 E CB 2.436 32.138 29.700 0.003 0.000 1.156 89 E HN 0.885 nan 8.360 nan 0.000 0.412 90 G N 0.729 109.546 108.800 0.028 0.000 2.349 90 G HA2 -0.047 3.860 3.960 -0.090 0.000 0.294 90 G HA3 -0.047 3.860 3.960 -0.090 0.000 0.294 90 G C -0.766 174.184 174.900 0.084 0.000 1.380 90 G CA -0.745 44.392 45.100 0.062 0.000 0.811 90 G HN 0.551 nan 8.290 nan 0.000 0.519 91 Y N 0.343 120.636 120.300 -0.012 0.000 2.165 91 Y HA 0.175 4.671 4.550 -0.089 0.000 0.286 91 Y C 1.153 177.038 175.900 -0.024 0.000 1.155 91 Y CA 2.370 60.461 58.100 -0.016 0.000 1.164 91 Y CB 0.195 38.652 38.460 -0.005 0.000 0.978 91 Y HN 0.456 nan 8.280 nan 0.000 0.513 92 K N 0.188 120.632 120.400 0.075 0.000 2.468 92 K HA 0.559 4.825 4.320 -0.090 0.000 0.252 92 K C -2.115 174.469 176.600 -0.028 0.000 0.932 92 K CA -0.786 55.453 56.287 -0.081 0.000 0.794 92 K CB 2.129 34.623 32.500 -0.010 0.000 1.241 92 K HN -0.170 nan 8.250 nan 0.000 0.428 93 V N 4.208 124.029 119.914 -0.154 0.000 2.588 93 V HA 0.404 4.470 4.120 -0.090 0.000 0.304 93 V C -1.443 174.541 176.094 -0.184 0.000 1.042 93 V CA -0.774 61.513 62.300 -0.022 0.000 0.877 93 V CB 1.419 33.301 31.823 0.099 0.000 0.996 93 V HN 0.665 nan 8.190 nan 0.000 0.425 94 Y N 5.984 126.319 120.300 0.059 0.000 2.842 94 Y HA 0.461 4.957 4.550 -0.090 0.000 0.334 94 Y C -2.239 173.675 175.900 0.023 0.000 1.019 94 Y CA -2.504 55.611 58.100 0.025 0.000 1.258 94 Y CB 1.295 39.776 38.460 0.034 0.000 1.106 94 Y HN 0.453 nan 8.280 nan 0.000 0.545 95 P HA 0.326 nan 4.420 nan 0.000 0.285 95 P C 0.283 177.668 177.300 0.142 0.000 1.269 95 P CA -0.327 62.840 63.100 0.112 0.000 0.844 95 P CB 2.073 33.672 31.700 -0.168 0.000 1.094 99 F N -1.825 118.428 119.950 0.505 0.000 2.779 99 F HA 0.634 5.105 4.527 -0.094 0.000 0.316 99 F C 0.612 176.678 175.800 0.443 0.000 1.164 99 F CA -0.375 57.905 58.000 0.467 0.000 0.924 99 F CB 0.969 40.144 39.000 0.290 0.000 1.348 99 F HN 0.542 nan 8.300 nan 0.000 0.467 100 G N 0.880 109.944 108.800 0.440 0.000 2.326 100 G HA2 0.071 3.977 3.960 -0.090 0.000 0.286 100 G HA3 0.071 3.977 3.960 -0.090 0.000 0.286 100 G C -0.982 174.184 174.900 0.444 0.000 1.096 100 G CA 0.222 45.563 45.100 0.402 0.000 1.003 100 G HN 1.757 nan 8.290 nan 0.000 0.503 101 F N -2.429 117.636 119.950 0.192 0.000 2.668 101 F HA 0.889 5.361 4.527 -0.091 0.000 0.309 101 F C -0.455 175.355 175.800 0.017 0.000 1.117 101 F CA -2.368 55.671 58.000 0.066 0.000 0.951 101 F CB 1.013 40.020 39.000 0.012 0.000 1.323 101 F HN 0.162 nan 8.300 nan 0.000 0.451 102 R N 1.540 122.103 120.500 0.106 0.000 2.441 102 R HA 0.767 5.053 4.340 -0.090 0.000 0.284 102 R C -1.163 175.113 176.300 -0.041 0.000 1.070 102 R CA -0.329 55.763 56.100 -0.013 0.000 1.047 102 R CB 1.306 31.599 30.300 -0.012 0.000 1.016 102 R HN 0.918 nan 8.270 nan 0.000 0.477 103 V N 1.398 121.244 119.914 -0.113 0.000 3.049 103 V HA 0.555 4.621 4.120 -0.090 0.000 0.309 103 V C -0.624 175.429 176.094 -0.069 0.000 1.148 103 V CA -1.182 61.013 62.300 -0.175 0.000 0.990 103 V CB 1.959 33.672 31.823 -0.183 0.000 1.039 103 V HN 0.579 nan 8.190 nan 0.000 0.430 104 L N 1.688 122.893 121.223 -0.030 0.000 2.399 104 L HA 0.520 4.806 4.340 -0.090 0.000 0.265 104 L C 0.612 177.519 176.870 0.062 0.000 1.089 104 L CA -0.740 54.114 54.840 0.023 0.000 0.802 104 L CB 1.461 43.542 42.059 0.037 0.000 1.180 104 L HN 0.873 nan 8.230 nan 0.000 0.454 105 K N 0.666 121.093 120.400 0.046 0.000 2.484 105 K HA 0.135 4.401 4.320 -0.090 0.000 0.280 105 K C 0.837 177.475 176.600 0.063 0.000 1.013 105 K CA 1.103 57.419 56.287 0.049 0.000 1.029 105 K CB 0.227 32.746 32.500 0.033 0.000 0.902 105 K HN 0.787 nan 8.250 nan 0.000 0.481 106 G N 2.696 111.536 108.800 0.066 0.000 2.217 106 G HA2 -0.321 3.585 3.960 -0.090 0.000 0.246 106 G HA3 -0.321 3.585 3.960 -0.090 0.000 0.246 106 G C -0.274 174.666 174.900 0.067 0.000 0.990 106 G CA 0.264 45.395 45.100 0.051 0.000 0.627 106 G HN 0.723 nan 8.290 nan 0.000 0.522 107 Y N 2.404 122.695 120.300 -0.016 0.000 2.597 107 Y HA 0.439 4.935 4.550 -0.090 0.000 0.336 107 Y C 1.031 176.912 175.900 -0.032 0.000 1.216 107 Y CA -0.009 58.081 58.100 -0.016 0.000 1.463 107 Y CB 0.468 38.939 38.460 0.017 0.000 1.303 107 Y HN 0.296 nan 8.280 nan 0.000 0.576 108 R N 6.905 126.999 120.500 -0.678 0.000 2.242 108 R HA 0.191 4.477 4.340 -0.090 0.000 0.334 108 R C 0.012 176.010 176.300 -0.503 0.000 1.071 108 R CA -0.069 55.741 56.100 -0.483 0.000 0.922 108 R CB 0.116 30.168 30.300 -0.413 0.000 1.023 108 R HN 1.036 nan 8.270 nan 0.000 0.458 109 L N 3.051 124.117 121.223 -0.261 0.000 2.249 109 L HA 0.277 4.563 4.340 -0.090 0.000 0.207 109 L C 0.680 177.446 176.870 -0.173 0.000 1.090 109 L CA 0.473 55.103 54.840 -0.350 0.000 0.802 109 L CB 0.200 41.834 42.059 -0.708 0.000 0.947 109 L HN 0.646 nan 8.230 nan 0.000 0.453 110 A N -1.193 121.613 122.820 -0.023 0.000 2.606 110 A HA 0.699 4.965 4.320 -0.090 0.000 0.293 110 A C -0.896 176.787 177.584 0.165 0.000 1.082 110 A CA -0.390 51.722 52.037 0.125 0.000 0.685 110 A CB 1.343 20.477 19.000 0.223 0.000 1.284 110 A HN -0.088 nan 8.150 nan 0.000 0.408 111 T N 1.490 116.167 114.554 0.205 0.000 2.829 111 T HA 0.635 4.931 4.350 -0.090 0.000 0.280 111 T C -0.690 174.122 174.700 0.187 0.000 0.999 111 T CA -0.251 61.956 62.100 0.179 0.000 0.983 111 T CB 0.799 69.759 68.868 0.152 0.000 0.968 111 T HN 0.470 nan 8.240 nan 0.000 0.446 112 L N 2.534 123.787 121.223 0.050 0.000 2.333 112 L HA 0.596 4.882 4.340 -0.090 0.000 0.280 112 L C 0.128 177.033 176.870 0.059 0.000 1.004 112 L CA -0.753 54.135 54.840 0.080 0.000 0.820 112 L CB 1.772 43.842 42.059 0.019 0.000 1.247 112 L HN 0.601 nan 8.230 nan 0.000 0.416 113 E N 2.156 122.460 120.200 0.173 0.000 2.187 113 E HA 0.391 4.687 4.350 -0.090 0.000 0.268 113 E C -0.599 176.107 176.600 0.177 0.000 0.896 113 E CA -0.506 55.993 56.400 0.166 0.000 0.766 113 E CB 1.834 31.717 29.700 0.305 0.000 1.142 113 E HN 0.659 nan 8.360 nan 0.000 0.408 114 S N 2.914 118.647 115.700 0.055 0.000 2.645 114 S HA 0.106 4.522 4.470 -0.090 0.000 0.266 114 S C 1.063 175.522 174.600 -0.234 0.000 1.258 114 S CA -0.213 57.961 58.200 -0.043 0.000 0.990 114 S CB 1.236 64.385 63.200 -0.085 0.000 0.967 114 S HN 0.698 nan 8.310 nan 0.000 0.556 115 K N 0.684 120.662 120.400 -0.703 0.000 2.286 115 K HA -0.131 4.135 4.320 -0.090 0.000 0.203 115 K C 1.266 177.628 176.600 -0.396 0.000 1.045 115 K CA 1.499 57.154 56.287 -1.054 0.000 0.935 115 K CB -0.370 31.549 32.500 -0.969 0.000 0.737 115 K HN 0.565 nan 8.250 nan 0.000 0.460 116 K N -0.192 120.072 120.400 -0.227 0.000 2.374 116 K HA 0.105 4.372 4.320 -0.090 0.000 0.196 116 K C 0.585 177.148 176.600 -0.062 0.000 1.023 116 K CA 0.382 56.599 56.287 -0.117 0.000 1.103 116 K CB 0.770 33.214 32.500 -0.094 0.000 0.848 116 K HN 0.468 nan 8.250 nan 0.000 0.528 117 G N 1.897 110.671 108.800 -0.043 0.000 2.141 117 G HA2 -0.183 3.723 3.960 -0.090 0.000 0.242 117 G HA3 -0.183 3.723 3.960 -0.090 0.000 0.242 117 G C -0.534 174.356 174.900 -0.016 0.000 0.982 117 G CA -0.191 44.909 45.100 -0.001 0.000 0.662 117 G HN 0.249 nan 8.290 nan 0.000 0.527 118 D N 0.280 120.658 120.400 -0.036 0.000 2.264 118 D HA 0.593 5.179 4.640 -0.090 0.000 0.249 118 D C 0.896 177.150 176.300 -0.076 0.000 1.070 118 D CA -0.003 53.968 54.000 -0.050 0.000 0.912 118 D CB 1.450 42.218 40.800 -0.053 0.000 1.193 118 D HN 0.278 nan 8.370 nan 0.000 0.427 119 L N 1.522 122.670 121.223 -0.125 0.000 2.331 119 L HA 0.587 4.873 4.340 -0.090 0.000 0.275 119 L C 0.553 177.155 176.870 -0.446 0.000 1.022 119 L CA -0.782 53.897 54.840 -0.269 0.000 0.812 119 L CB 1.567 43.457 42.059 -0.282 0.000 1.257 119 L HN 0.091 nan 8.230 nan 0.000 0.435 120 R N 1.022 121.161 120.500 -0.602 0.000 2.836 120 R HA 0.642 4.928 4.340 -0.090 0.000 0.269 120 R C -1.825 173.997 176.300 -0.797 0.000 1.010 120 R CA -0.970 54.780 56.100 -0.582 0.000 0.930 120 R CB 2.517 32.686 30.300 -0.217 0.000 1.218 120 R HN 0.336 nan 8.270 nan 0.000 0.473 121 Y N -0.630 119.673 120.300 0.004 0.000 2.499 121 Y HA 0.436 4.931 4.550 -0.090 0.000 0.347 121 Y C -0.291 175.606 175.900 -0.006 0.000 0.987 121 Y CA -1.008 57.087 58.100 -0.008 0.000 1.044 121 Y CB 2.013 40.451 38.460 -0.036 0.000 1.245 121 Y HN 0.114 nan 8.280 nan 0.000 0.461 122 V N 4.003 124.004 119.914 0.145 0.000 2.328 122 V HA 0.372 4.439 4.120 -0.090 0.000 0.278 122 V C -0.710 175.403 176.094 0.031 0.000 1.021 122 V CA -0.857 61.489 62.300 0.076 0.000 0.838 122 V CB 0.592 32.461 31.823 0.077 0.000 0.999 122 V HN 0.713 nan 8.190 nan 0.000 0.447 123 N N 2.328 121.046 118.700 0.030 0.000 2.417 123 N HA 0.290 4.977 4.740 -0.090 0.000 0.300 123 N C -0.038 175.479 175.510 0.012 0.000 1.102 123 N CA -0.363 52.690 53.050 0.004 0.000 0.886 123 N CB 1.901 40.398 38.487 0.017 0.000 1.203 123 N HN 0.543 nan 8.380 nan 0.000 0.496 124 S N 1.899 117.616 115.700 0.028 0.000 2.575 124 S HA 0.035 4.451 4.470 -0.090 0.000 0.295 124 S C -1.188 173.434 174.600 0.037 0.000 1.267 124 S CA -0.799 57.423 58.200 0.037 0.000 1.074 124 S CB 0.327 63.573 63.200 0.077 0.000 0.829 124 S HN 0.391 nan 8.310 nan 0.000 0.497 125 P HA 0.063 nan 4.420 nan 0.000 0.231 125 P C 0.216 177.534 177.300 0.030 0.000 1.168 125 P CA 0.521 63.640 63.100 0.031 0.000 0.779 125 P CB -0.171 31.547 31.700 0.030 0.000 0.844 126 V N -5.085 114.847 119.914 0.030 0.000 3.181 126 V HA 0.620 4.686 4.120 -0.090 0.000 0.308 126 V C -0.545 175.563 176.094 0.023 0.000 1.214 126 V CA -1.124 61.192 62.300 0.026 0.000 1.053 126 V CB 1.593 33.431 31.823 0.025 0.000 1.069 126 V HN -0.238 nan 8.190 nan 0.000 0.441 127 S N 0.664 116.375 115.700 0.018 0.000 2.537 127 S HA 0.902 5.318 4.470 -0.090 0.000 0.275 127 S C 0.412 175.015 174.600 0.004 0.000 1.272 127 S CA 0.508 58.714 58.200 0.009 0.000 1.050 127 S CB 0.783 63.988 63.200 0.008 0.000 0.961 127 S HN 1.780 nan 8.310 nan 0.000 0.496 128 G N 1.769 110.563 108.800 -0.010 0.000 2.441 128 G HA2 0.409 4.315 3.960 -0.090 0.000 0.225 128 G HA3 0.409 4.315 3.960 -0.090 0.000 0.225 128 G C -1.504 173.375 174.900 -0.035 0.000 1.200 128 G CA -0.614 44.480 45.100 -0.009 0.000 0.947 128 G HN 0.607 nan 8.290 nan 0.000 0.484 129 T N 0.481 115.018 114.554 -0.028 0.000 2.848 129 T HA 0.566 4.862 4.350 -0.090 0.000 0.285 129 T C -0.294 174.357 174.700 -0.081 0.000 0.995 129 T CA -0.328 61.735 62.100 -0.061 0.000 0.970 129 T CB 1.987 70.865 68.868 0.017 0.000 0.976 129 T HN 0.598 nan 8.240 nan 0.000 0.441 130 V N 4.867 124.622 119.914 -0.264 0.000 2.470 130 V HA 0.099 4.165 4.120 -0.090 0.000 0.276 130 V C 0.869 176.984 176.094 0.035 0.000 1.040 130 V CA -0.126 62.062 62.300 -0.186 0.000 1.008 130 V CB 0.312 31.794 31.823 -0.569 0.000 0.990 130 V HN 0.807 nan 8.190 nan 0.000 0.477 131 I N 4.445 125.136 120.570 0.202 0.000 2.731 131 I HA 0.262 4.378 4.170 -0.090 0.000 0.260 131 I C 0.410 176.791 176.117 0.440 0.000 1.138 131 I CA 1.385 62.855 61.300 0.283 0.000 1.461 131 I CB -0.262 37.861 38.000 0.205 0.000 1.128 131 I HN 0.596 nan 8.210 nan 0.000 0.438 135 E N 0.824 120.977 120.200 -0.080 0.000 2.360 135 E HA 0.223 4.519 4.350 -0.090 0.000 0.269 135 E C -0.150 176.351 176.600 -0.166 0.000 1.022 135 E CA -0.488 55.699 56.400 -0.354 0.000 0.887 135 E CB 0.717 30.251 29.700 -0.277 0.000 0.990 135 E HN 0.352 nan 8.360 nan 0.000 0.426 136 I N 7.390 127.818 120.570 -0.237 0.000 2.581 136 I HA -0.013 4.103 4.170 -0.090 0.000 0.285 136 I C -1.567 174.496 176.117 -0.090 0.000 1.129 136 I CA -1.413 59.816 61.300 -0.118 0.000 1.397 136 I CB 0.692 38.613 38.000 -0.131 0.000 1.399 136 I HN 0.532 nan 8.210 nan 0.000 0.537 137 P HA -0.204 nan 4.420 nan 0.000 0.217 137 P C 1.010 178.288 177.300 -0.038 0.000 1.151 137 P CA 1.348 64.441 63.100 -0.012 0.000 0.849 137 P CB 0.136 31.840 31.700 0.005 0.000 0.787 138 S N -2.867 112.803 115.700 -0.049 0.000 2.554 138 S HA 0.183 4.599 4.470 -0.090 0.000 0.226 138 S C 0.357 174.914 174.600 -0.072 0.000 0.980 138 S CA -0.319 57.850 58.200 -0.052 0.000 0.939 138 S CB -0.349 62.828 63.200 -0.039 0.000 0.832 138 S HN 0.126 nan 8.310 nan 0.000 0.486 139 E N 2.066 122.204 120.200 -0.104 0.000 2.593 139 E HA 0.309 4.605 4.350 -0.090 0.000 0.232 139 E C -0.780 175.702 176.600 -0.197 0.000 1.026 139 E CA -0.724 55.597 56.400 -0.131 0.000 0.772 139 E CB 0.991 30.615 29.700 -0.126 0.000 1.310 139 E HN 0.136 nan 8.360 nan 0.000 0.413 140 R N 1.898 122.297 120.500 -0.169 0.000 2.481 140 R HA -0.038 4.248 4.340 -0.090 0.000 0.291 140 R C 0.508 176.645 176.300 -0.272 0.000 0.934 140 R CA 1.242 57.226 56.100 -0.193 0.000 1.116 140 R CB -0.266 29.953 30.300 -0.135 0.000 0.895 140 R HN 0.686 nan 8.270 nan 0.000 0.410 141 A N 3.189 125.775 122.820 -0.390 0.000 2.826 141 A HA -0.260 4.006 4.320 -0.090 0.000 0.274 141 A C -0.468 176.788 177.584 -0.547 0.000 1.443 141 A CA 1.458 53.216 52.037 -0.466 0.000 0.833 141 A CB -2.251 16.642 19.000 -0.180 0.000 1.023 141 A HN 0.853 nan 8.150 nan 0.000 0.600 142 N N -1.265 117.028 118.700 -0.678 0.000 2.361 142 N HA 0.697 5.383 4.740 -0.090 0.000 0.302 142 N C -0.993 174.072 175.510 -0.742 0.000 1.074 142 N CA -0.203 52.580 53.050 -0.446 0.000 0.850 142 N CB 1.156 39.506 38.487 -0.228 0.000 1.228 142 N HN 0.312 nan 8.380 nan 0.000 0.491 143 Y N -0.319 119.866 120.300 -0.190 0.000 2.633 143 Y HA 0.602 5.097 4.550 -0.091 0.000 0.339 143 Y C -0.143 175.616 175.900 -0.235 0.000 1.045 143 Y CA -0.965 56.962 58.100 -0.287 0.000 1.098 143 Y CB 1.588 39.796 38.460 -0.421 0.000 1.296 143 Y HN 0.113 nan 8.280 nan 0.000 0.494 144 V N 2.032 121.836 119.914 -0.184 0.000 2.760 144 V HA 0.600 4.666 4.120 -0.090 0.000 0.309 144 V C -1.828 173.994 176.094 -0.454 0.000 1.077 144 V CA -0.951 61.207 62.300 -0.236 0.000 0.910 144 V CB 1.326 32.995 31.823 -0.257 0.000 1.008 144 V HN 0.582 nan 8.190 nan 0.000 0.424 145 F N 5.834 125.642 119.950 -0.236 0.000 2.422 145 F HA 0.721 5.194 4.527 -0.089 0.000 0.333 145 F C -0.239 175.338 175.800 -0.372 0.000 1.095 145 F CA -0.225 57.674 58.000 -0.168 0.000 1.038 145 F CB 1.444 40.433 39.000 -0.018 0.000 1.156 145 F HN 0.462 nan 8.300 nan 0.000 0.483 149 E N 3.325 123.548 120.200 0.038 0.000 2.415 149 E HA 0.187 4.484 4.350 -0.090 0.000 0.262 149 E C -0.135 176.478 176.600 0.022 0.000 1.038 149 E CA 0.060 56.477 56.400 0.028 0.000 0.921 149 E CB 0.738 30.455 29.700 0.029 0.000 0.950 149 E HN 0.699 nan 8.360 nan 0.000 0.438 150 E N 0.000 120.210 120.200 0.017 0.000 2.725 150 E HA 0.000 4.296 4.350 -0.090 0.000 0.291 150 E CA 0.000 56.408 56.400 0.014 0.000 0.976 150 E CB 0.000 29.705 29.700 0.009 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440