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 3ewi_1_A DATA FIRST_RESID 7 DATA SEQUENCE KEIKLLVCNI DGCLTNGHIY VSGDQKEIIS YDVKDAIGIS LLKKSGIEVR DATA SEQUENCE LISERACSKQ TLSALKLDCK TEVSVSDKLA TVDEWRKEMG LCWKEVAYLG DATA SEQUENCE NEVSDEECLK RVGLSAVPAD ACSGAQKAVG YICKCSGGRG AIREFAEHIF DATA SEQUENCE LLIEKVN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.608 176.600 0.014 0.000 0.988 7 K CA 0.000 56.300 56.287 0.022 0.000 0.838 7 K CB 0.000 32.520 32.500 0.033 0.000 1.064 8 E N 1.837 122.041 120.200 0.007 0.000 2.376 8 E HA 0.251 4.600 4.350 -0.001 0.000 0.266 8 E C -0.002 176.596 176.600 -0.004 0.000 1.009 8 E CA -0.569 55.829 56.400 -0.003 0.000 0.902 8 E CB 0.344 30.043 29.700 -0.001 0.000 0.972 8 E HN 0.453 nan 8.360 nan 0.000 0.439 9 I N 4.833 125.390 120.570 -0.022 0.000 2.588 9 I HA -0.043 4.126 4.170 -0.001 0.000 0.283 9 I C 1.002 177.106 176.117 -0.023 0.000 1.119 9 I CA 0.621 61.904 61.300 -0.027 0.000 1.419 9 I CB 0.813 38.764 38.000 -0.082 0.000 1.394 9 I HN 0.623 nan 8.210 nan 0.000 0.562 10 K N 4.627 125.020 120.400 -0.013 0.000 2.491 10 K HA 0.296 4.616 4.320 -0.001 0.000 0.211 10 K C -0.534 176.053 176.600 -0.021 0.000 1.210 10 K CA -0.094 56.183 56.287 -0.017 0.000 1.003 10 K CB 0.933 33.424 32.500 -0.015 0.000 1.009 10 K HN 0.440 nan 8.250 nan 0.000 0.577 11 L N 1.234 122.453 121.223 -0.006 0.000 2.470 11 L HA 0.500 4.840 4.340 -0.001 0.000 0.268 11 L C -1.843 175.044 176.870 0.028 0.000 0.964 11 L CA -0.914 53.927 54.840 0.001 0.000 0.839 11 L CB 1.717 43.791 42.059 0.025 0.000 1.276 11 L HN -0.097 nan 8.230 nan 0.000 0.403 12 L N 5.915 127.137 121.223 -0.001 0.000 2.313 12 L HA 0.797 5.137 4.340 -0.001 0.000 0.283 12 L C -1.299 175.577 176.870 0.010 0.000 1.013 12 L CA -0.299 54.554 54.840 0.022 0.000 0.816 12 L CB 1.910 43.953 42.059 -0.026 0.000 1.236 12 L HN 0.438 nan 8.230 nan 0.000 0.419 13 V N 4.682 124.597 119.914 0.003 0.000 2.417 13 V HA 0.445 4.564 4.120 -0.001 0.000 0.291 13 V C -0.473 175.404 176.094 -0.361 0.000 1.024 13 V CA -0.546 61.683 62.300 -0.117 0.000 0.861 13 V CB 1.480 33.276 31.823 -0.045 0.000 0.985 13 V HN 0.928 nan 8.190 nan 0.000 0.436 14 C N 5.299 124.463 119.300 -0.227 0.000 2.379 14 C HA 0.583 5.042 4.460 -0.001 0.000 0.323 14 C C 0.272 175.179 174.990 -0.139 0.000 1.262 14 C CA -0.838 58.066 59.018 -0.190 0.000 1.581 14 C CB 0.797 28.504 27.740 -0.056 0.000 2.221 14 C HN 1.002 nan 8.230 nan 0.000 0.497 15 N N 3.356 121.995 118.700 -0.101 0.000 2.508 15 N HA 0.234 4.973 4.740 -0.001 0.000 0.264 15 N C 0.816 176.343 175.510 0.028 0.000 1.216 15 N CA 0.126 53.187 53.050 0.018 0.000 0.943 15 N CB 0.515 39.058 38.487 0.093 0.000 1.113 15 N HN 0.651 nan 8.380 nan 0.000 0.447 16 I N 0.207 120.803 120.570 0.043 0.000 2.260 16 I HA -0.043 4.126 4.170 -0.001 0.000 0.237 16 I C 0.043 176.189 176.117 0.049 0.000 1.075 16 I CA 0.668 61.990 61.300 0.038 0.000 1.376 16 I CB -0.181 37.841 38.000 0.036 0.000 1.107 16 I HN 0.492 nan 8.210 nan 0.000 0.420 17 D N 1.446 121.877 120.400 0.052 0.000 2.343 17 D HA 0.244 4.883 4.640 -0.001 0.000 0.255 17 D C 0.896 177.232 176.300 0.059 0.000 1.187 17 D CA 0.973 55.006 54.000 0.056 0.000 0.875 17 D CB 1.176 42.002 40.800 0.043 0.000 1.136 17 D HN 0.519 nan 8.370 nan 0.000 0.469 18 G N 1.527 110.371 108.800 0.074 0.000 2.179 18 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 18 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 18 G C 0.848 175.787 174.900 0.065 0.000 0.977 18 G CA 0.280 45.423 45.100 0.073 0.000 0.641 18 G HN 0.600 nan 8.290 nan 0.000 0.533 19 C N -1.832 117.506 119.300 0.064 0.000 3.002 19 C HA 0.491 4.950 4.460 -0.001 0.000 0.274 19 C C 2.409 177.439 174.990 0.067 0.000 2.224 19 C CA 1.087 60.139 59.018 0.056 0.000 1.788 19 C CB -0.735 27.030 27.740 0.041 0.000 1.444 19 C HN 0.529 nan 8.230 nan 0.000 0.740 20 L N 1.923 123.181 121.223 0.058 0.000 2.027 20 L HA 0.079 4.418 4.340 -0.001 0.000 0.206 20 L C 1.468 178.400 176.870 0.103 0.000 1.074 20 L CA 2.413 57.290 54.840 0.062 0.000 0.745 20 L CB -0.651 41.421 42.059 0.020 0.000 0.898 20 L HN 0.620 nan 8.230 nan 0.000 0.433 21 T N -2.377 112.239 114.554 0.104 0.000 2.881 21 T HA 0.145 4.494 4.350 -0.001 0.000 0.278 21 T C 0.903 175.692 174.700 0.148 0.000 0.982 21 T CA -0.127 62.063 62.100 0.150 0.000 0.989 21 T CB 0.620 69.575 68.868 0.145 0.000 1.058 21 T HN 0.434 nan 8.240 nan 0.000 0.529 22 N N -0.323 118.485 118.700 0.181 0.000 2.449 22 N HA 0.150 4.890 4.740 -0.001 0.000 0.191 22 N C 1.472 177.114 175.510 0.221 0.000 1.161 22 N CA 0.630 53.785 53.050 0.175 0.000 0.863 22 N CB -0.654 37.930 38.487 0.161 0.000 0.980 22 N HN 1.300 nan 8.380 nan 0.000 0.458 23 G N -0.675 108.237 108.800 0.187 0.000 2.179 23 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 23 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 23 G C -0.400 174.544 174.900 0.074 0.000 0.977 23 G CA 0.339 45.514 45.100 0.127 0.000 0.641 23 G HN 0.629 nan 8.290 nan 0.000 0.533 24 H N 0.045 119.136 119.070 0.035 0.000 2.487 24 H HA 0.605 5.161 4.556 -0.001 0.000 0.333 24 H C 0.319 175.610 175.328 -0.060 0.000 1.114 24 H CA -0.480 55.504 56.048 -0.107 0.000 1.310 24 H CB 0.882 30.447 29.762 -0.328 0.000 1.462 24 H HN 0.091 nan 8.280 nan 0.000 0.516 25 I N 4.704 125.194 120.570 -0.133 0.000 2.330 25 I HA 0.084 4.253 4.170 -0.001 0.000 0.289 25 I C -0.558 175.498 176.117 -0.101 0.000 1.001 25 I CA -0.641 60.647 61.300 -0.020 0.000 1.193 25 I CB -0.132 37.853 38.000 -0.026 0.000 1.345 25 I HN 0.572 nan 8.210 nan 0.000 0.461 26 Y N 5.918 126.265 120.300 0.078 0.000 2.383 26 Y HA 0.443 4.993 4.550 -0.001 0.000 0.344 26 Y C 0.594 176.521 175.900 0.045 0.000 0.986 26 Y CA -0.739 57.402 58.100 0.069 0.000 1.175 26 Y CB 1.335 39.833 38.460 0.064 0.000 1.152 26 Y HN 0.430 nan 8.280 nan 0.000 0.511 27 V N 0.031 120.024 119.914 0.131 0.000 2.815 27 V HA 0.794 4.913 4.120 -0.001 0.000 0.314 27 V C 0.079 176.219 176.094 0.077 0.000 1.064 27 V CA 0.046 62.398 62.300 0.086 0.000 0.952 27 V CB 1.938 33.787 31.823 0.043 0.000 1.020 27 V HN 0.770 nan 8.190 nan 0.000 0.439 28 S N 0.780 116.515 115.700 0.059 0.000 3.448 28 S HA 0.643 5.113 4.470 -0.001 0.000 0.254 28 S C 1.264 175.884 174.600 0.033 0.000 1.102 28 S CA 0.989 59.218 58.200 0.047 0.000 0.797 28 S CB 0.744 63.973 63.200 0.048 0.000 0.891 28 S HN 2.334 nan 8.310 nan 0.000 0.474 29 G N 2.365 111.183 108.800 0.031 0.000 3.768 29 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.214 29 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.214 29 G C -0.094 174.819 174.900 0.022 0.000 1.058 29 G CA 0.296 45.410 45.100 0.023 0.000 0.890 29 G HN 0.593 nan 8.290 nan 0.000 0.393 30 D N 1.454 121.868 120.400 0.023 0.000 2.841 30 D HA 0.194 4.833 4.640 -0.001 0.000 0.244 30 D C 0.521 176.837 176.300 0.026 0.000 1.228 30 D CA 0.060 54.073 54.000 0.021 0.000 0.872 30 D CB 0.535 41.347 40.800 0.020 0.000 1.082 30 D HN 0.261 nan 8.370 nan 0.000 0.457 31 Q N 1.347 121.164 119.800 0.028 0.000 2.678 31 Q HA 0.133 4.472 4.340 -0.001 0.000 0.222 31 Q C -0.508 175.512 176.000 0.033 0.000 1.281 31 Q CA -0.246 55.578 55.803 0.035 0.000 0.994 31 Q CB 0.187 28.948 28.738 0.039 0.000 1.452 31 Q HN 0.107 nan 8.270 nan 0.000 0.570 32 K N 1.883 122.303 120.400 0.033 0.000 2.412 32 K HA 0.064 4.383 4.320 -0.001 0.000 0.281 32 K C -0.264 176.365 176.600 0.047 0.000 1.027 32 K CA 0.095 56.403 56.287 0.035 0.000 0.989 32 K CB 0.647 33.165 32.500 0.030 0.000 0.935 32 K HN 0.518 nan 8.250 nan 0.000 0.475 33 E N 2.410 122.642 120.200 0.054 0.000 2.343 33 E HA 0.193 4.543 4.350 -0.001 0.000 0.269 33 E C -0.194 176.461 176.600 0.093 0.000 1.047 33 E CA -0.249 56.197 56.400 0.076 0.000 0.874 33 E CB 0.988 30.730 29.700 0.071 0.000 1.033 33 E HN 0.350 nan 8.360 nan 0.000 0.409 34 I N 3.936 124.589 120.570 0.138 0.000 2.412 34 I HA 0.380 4.549 4.170 -0.001 0.000 0.296 34 I C 0.081 176.340 176.117 0.237 0.000 0.987 34 I CA -0.705 60.679 61.300 0.139 0.000 1.180 34 I CB 0.968 39.022 38.000 0.090 0.000 1.340 34 I HN 0.438 nan 8.210 nan 0.000 0.455 35 I N 1.657 122.332 120.570 0.174 0.000 3.002 35 I HA 0.713 4.882 4.170 -0.001 0.000 0.310 35 I C -0.505 175.703 176.117 0.153 0.000 1.087 35 I CA -0.576 60.866 61.300 0.238 0.000 1.017 35 I CB 2.223 40.333 38.000 0.183 0.000 1.226 35 I HN 0.420 nan 8.210 nan 0.000 0.443 36 S N 1.600 117.425 115.700 0.208 0.000 2.538 36 S HA 0.786 5.256 4.470 -0.001 0.000 0.288 36 S C -1.214 173.519 174.600 0.223 0.000 1.108 36 S CA -0.430 57.833 58.200 0.105 0.000 0.971 36 S CB 1.132 64.323 63.200 -0.015 0.000 1.041 36 S HN 0.746 nan 8.310 nan 0.000 0.483 37 Y N 0.972 121.280 120.300 0.014 0.000 2.715 37 Y HA 0.765 5.314 4.550 -0.001 0.000 0.331 37 Y C -1.287 174.620 175.900 0.012 0.000 1.197 37 Y CA -1.234 56.881 58.100 0.025 0.000 1.079 37 Y CB 0.772 39.247 38.460 0.025 0.000 1.298 37 Y HN 0.443 nan 8.280 nan 0.000 0.477 38 D N 0.374 120.798 120.400 0.040 0.000 2.391 38 D HA 0.302 4.941 4.640 -0.001 0.000 0.245 38 D C 0.695 177.019 176.300 0.040 0.000 1.069 38 D CA -0.409 53.560 54.000 -0.051 0.000 0.831 38 D CB 2.693 43.510 40.800 0.029 0.000 1.204 38 D HN 0.544 nan 8.370 nan 0.000 0.503 39 V N 4.731 124.609 119.914 -0.061 0.000 2.380 39 V HA -0.264 3.856 4.120 -0.001 0.000 0.251 39 V C 2.455 178.597 176.094 0.080 0.000 1.063 39 V CA 1.695 64.020 62.300 0.042 0.000 1.055 39 V CB -0.347 31.467 31.823 -0.015 0.000 0.657 39 V HN 0.626 nan 8.190 nan 0.000 0.455 40 K N -0.375 120.057 120.400 0.055 0.000 2.089 40 K HA -0.258 4.061 4.320 -0.001 0.000 0.210 40 K C 1.867 178.520 176.600 0.088 0.000 1.048 40 K CA 2.054 58.380 56.287 0.065 0.000 0.926 40 K CB -0.262 32.271 32.500 0.056 0.000 0.714 40 K HN 0.531 nan 8.250 nan 0.000 0.448 41 D N -0.249 120.217 120.400 0.110 0.000 2.137 41 D HA -0.055 4.584 4.640 -0.001 0.000 0.202 41 D C 1.811 178.176 176.300 0.108 0.000 0.970 41 D CA 1.062 55.130 54.000 0.114 0.000 0.837 41 D CB -0.181 40.699 40.800 0.134 0.000 0.981 41 D HN 0.189 nan 8.370 nan 0.000 0.475 42 A N 0.987 123.896 122.820 0.148 0.000 1.908 42 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 42 A C 2.326 179.957 177.584 0.079 0.000 1.181 42 A CA 1.040 53.143 52.037 0.109 0.000 0.627 42 A CB -0.770 18.340 19.000 0.183 0.000 0.818 42 A HN 0.195 nan 8.150 nan 0.000 0.445 43 I N -0.450 120.172 120.570 0.086 0.000 2.439 43 I HA -0.132 4.038 4.170 -0.001 0.000 0.251 43 I C 2.613 178.779 176.117 0.080 0.000 1.139 43 I CA 0.846 62.189 61.300 0.072 0.000 1.438 43 I CB -0.431 37.609 38.000 0.066 0.000 1.085 43 I HN 0.389 nan 8.210 nan 0.000 0.427 44 G N 1.231 110.081 108.800 0.083 0.000 2.418 44 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 44 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 44 G C 1.686 176.621 174.900 0.060 0.000 1.158 44 G CA 0.626 45.776 45.100 0.083 0.000 0.771 44 G HN 0.309 nan 8.290 nan 0.000 0.545 45 I N 0.560 121.155 120.570 0.042 0.000 2.202 45 I HA -0.162 4.008 4.170 -0.001 0.000 0.242 45 I C 2.997 179.131 176.117 0.029 0.000 1.091 45 I CA 1.202 62.512 61.300 0.017 0.000 1.368 45 I CB -0.297 37.704 38.000 0.001 0.000 1.058 45 I HN 0.237 nan 8.210 nan 0.000 0.410 46 S N 1.026 116.750 115.700 0.039 0.000 2.374 46 S HA -0.177 4.292 4.470 -0.001 0.000 0.227 46 S C 2.054 176.691 174.600 0.061 0.000 1.037 46 S CA 1.546 59.768 58.200 0.038 0.000 1.024 46 S CB -0.318 62.903 63.200 0.036 0.000 0.861 46 S HN 0.303 nan 8.310 nan 0.000 0.456 47 L N 0.722 122.009 121.223 0.106 0.000 2.093 47 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 47 L C 2.380 179.419 176.870 0.283 0.000 1.085 47 L CA 0.879 55.821 54.840 0.170 0.000 0.755 47 L CB -0.426 41.787 42.059 0.256 0.000 0.904 47 L HN 0.324 nan 8.230 nan 0.000 0.435 48 L N -0.475 120.891 121.223 0.240 0.000 2.046 48 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 48 L C 2.580 179.509 176.870 0.098 0.000 1.077 48 L CA 1.426 56.366 54.840 0.167 0.000 0.747 48 L CB -0.403 41.640 42.059 -0.027 0.000 0.896 48 L HN 0.177 nan 8.230 nan 0.000 0.432 49 K N 0.435 120.865 120.400 0.050 0.000 2.097 49 K HA -0.195 4.124 4.320 -0.001 0.000 0.205 49 K C 2.092 178.703 176.600 0.018 0.000 1.050 49 K CA 1.504 57.800 56.287 0.015 0.000 0.938 49 K CB -0.096 32.401 32.500 -0.005 0.000 0.718 49 K HN 0.336 nan 8.250 nan 0.000 0.442 50 K N 0.797 121.215 120.400 0.029 0.000 2.211 50 K HA -0.071 4.249 4.320 -0.001 0.000 0.203 50 K C 1.856 178.458 176.600 0.004 0.000 1.050 50 K CA 1.783 58.075 56.287 0.008 0.000 0.945 50 K CB -0.053 32.445 32.500 -0.003 0.000 0.732 50 K HN 0.042 nan 8.250 nan 0.000 0.451 51 S N -0.450 115.273 115.700 0.038 0.000 2.562 51 S HA 0.165 4.634 4.470 -0.001 0.000 0.221 51 S C 1.334 175.956 174.600 0.036 0.000 0.975 51 S CA 0.295 58.516 58.200 0.035 0.000 0.918 51 S CB -0.038 63.234 63.200 0.119 0.000 0.772 51 S HN 0.677 nan 8.310 nan 0.000 0.531 52 G N 0.659 109.475 108.800 0.027 0.000 2.148 52 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.203 52 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.203 52 G C -0.144 174.758 174.900 0.003 0.000 0.993 52 G CA -0.112 44.992 45.100 0.007 0.000 0.661 52 G HN 0.549 nan 8.290 nan 0.000 0.518 53 I N 1.516 122.093 120.570 0.012 0.000 2.312 53 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 53 I C 0.544 176.641 176.117 -0.033 0.000 1.008 53 I CA -0.814 60.478 61.300 -0.014 0.000 1.226 53 I CB 1.403 39.389 38.000 -0.024 0.000 1.371 53 I HN 0.234 nan 8.210 nan 0.000 0.468 54 E N 6.345 126.515 120.200 -0.051 0.000 2.360 54 E HA 0.274 4.624 4.350 -0.001 0.000 0.269 54 E C -1.319 175.227 176.600 -0.090 0.000 1.022 54 E CA -0.166 56.187 56.400 -0.078 0.000 0.887 54 E CB 1.001 30.642 29.700 -0.097 0.000 0.990 54 E HN 0.336 nan 8.360 nan 0.000 0.426 55 V N 5.923 125.773 119.914 -0.106 0.000 2.540 55 V HA 0.542 4.661 4.120 -0.001 0.000 0.302 55 V C -0.070 175.926 176.094 -0.163 0.000 1.035 55 V CA -0.738 61.498 62.300 -0.106 0.000 0.873 55 V CB 1.592 33.371 31.823 -0.074 0.000 0.992 55 V HN 0.696 nan 8.190 nan 0.000 0.428 56 R N 3.948 124.340 120.500 -0.181 0.000 2.750 56 R HA 0.789 5.128 4.340 -0.001 0.000 0.281 56 R C -1.508 174.726 176.300 -0.110 0.000 0.972 56 R CA -0.844 55.088 56.100 -0.280 0.000 0.912 56 R CB 2.475 32.342 30.300 -0.721 0.000 1.187 56 R HN 0.540 nan 8.270 nan 0.000 0.464 57 L N 2.614 123.800 121.223 -0.062 0.000 2.334 57 L HA 0.696 5.035 4.340 -0.001 0.000 0.273 57 L C -0.404 176.579 176.870 0.189 0.000 1.013 57 L CA -0.860 54.003 54.840 0.038 0.000 0.816 57 L CB 1.768 43.827 42.059 0.000 0.000 1.278 57 L HN 0.520 nan 8.230 nan 0.000 0.431 58 I N 0.522 121.187 120.570 0.159 0.000 2.913 58 I HA 0.575 4.744 4.170 -0.001 0.000 0.302 58 I C -1.221 174.965 176.117 0.114 0.000 1.246 58 I CA -0.001 61.414 61.300 0.193 0.000 1.010 58 I CB 2.500 40.635 38.000 0.225 0.000 1.259 58 I HN 0.634 nan 8.210 nan 0.000 0.434 59 S N 3.473 119.233 115.700 0.099 0.000 2.535 59 S HA 0.223 4.692 4.470 -0.001 0.000 0.272 59 S C 0.146 174.780 174.600 0.057 0.000 1.149 59 S CA -0.567 57.677 58.200 0.073 0.000 0.888 59 S CB 1.702 64.938 63.200 0.059 0.000 1.110 59 S HN 0.838 nan 8.310 nan 0.000 0.463 60 E N 1.862 122.090 120.200 0.048 0.000 2.338 60 E HA 0.012 4.362 4.350 -0.001 0.000 0.197 60 E C 0.412 177.027 176.600 0.025 0.000 1.007 60 E CA 0.706 57.124 56.400 0.030 0.000 0.849 60 E CB 0.276 29.991 29.700 0.025 0.000 0.774 60 E HN 0.453 nan 8.360 nan 0.000 0.506 61 R N -0.703 119.814 120.500 0.029 0.000 2.856 61 R HA 0.532 4.872 4.340 -0.001 0.000 0.258 61 R C -0.655 175.662 176.300 0.027 0.000 1.066 61 R CA -0.460 55.654 56.100 0.023 0.000 1.045 61 R CB 1.471 31.783 30.300 0.019 0.000 1.178 61 R HN -0.019 nan 8.270 nan 0.000 0.499 62 A N 0.540 123.374 122.820 0.022 0.000 2.531 62 A HA 0.190 4.509 4.320 -0.001 0.000 0.236 62 A C -0.342 177.258 177.584 0.026 0.000 1.062 62 A CA 0.091 52.142 52.037 0.024 0.000 0.760 62 A CB 0.047 19.058 19.000 0.019 0.000 0.995 62 A HN 0.725 nan 8.150 nan 0.000 0.501 63 C N 2.420 121.737 119.300 0.028 0.000 2.608 63 C HA 0.626 5.085 4.460 -0.001 0.000 0.325 63 C C 0.424 175.428 174.990 0.024 0.000 1.147 63 C CA -0.182 58.853 59.018 0.028 0.000 1.359 63 C CB 0.614 28.373 27.740 0.030 0.000 1.912 63 C HN 1.213 nan 8.230 nan 0.000 0.466 64 S N 4.707 120.420 115.700 0.022 0.000 2.506 64 S HA 0.070 4.539 4.470 -0.001 0.000 0.291 64 S C 1.435 176.042 174.600 0.012 0.000 1.230 64 S CA 0.478 58.689 58.200 0.018 0.000 1.107 64 S CB 0.241 63.453 63.200 0.021 0.000 0.942 64 S HN 0.954 nan 8.310 nan 0.000 0.502 65 K N 4.097 124.504 120.400 0.012 0.000 2.077 65 K HA -0.281 4.038 4.320 -0.001 0.000 0.213 65 K C 2.051 178.651 176.600 -0.000 0.000 1.051 65 K CA 2.296 58.587 56.287 0.006 0.000 0.929 65 K CB -0.281 32.224 32.500 0.008 0.000 0.715 65 K HN 0.828 nan 8.250 nan 0.000 0.451 66 Q N -0.571 119.231 119.800 0.004 0.000 2.046 66 Q HA -0.153 4.187 4.340 -0.001 0.000 0.200 66 Q C 2.085 178.086 176.000 0.003 0.000 0.975 66 Q CA 2.019 57.824 55.803 0.004 0.000 0.836 66 Q CB -0.120 28.623 28.738 0.009 0.000 0.896 66 Q HN 0.422 nan 8.270 nan 0.000 0.428 67 T N -0.184 114.375 114.554 0.008 0.000 2.788 67 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 67 T C 1.919 176.612 174.700 -0.012 0.000 1.044 67 T CA 1.537 63.644 62.100 0.011 0.000 1.139 67 T CB -0.349 68.534 68.868 0.025 0.000 0.867 67 T HN 0.336 nan 8.240 nan 0.000 0.454 68 L N 1.248 122.458 121.223 -0.022 0.000 2.072 68 L HA 0.128 4.468 4.340 -0.001 0.000 0.205 68 L C 2.841 179.671 176.870 -0.067 0.000 1.079 68 L CA 2.581 57.389 54.840 -0.053 0.000 0.752 68 L CB -2.071 39.966 42.059 -0.037 0.000 0.906 68 L HN 0.682 nan 8.230 nan 0.000 0.436 69 S N -0.177 115.499 115.700 -0.040 0.000 2.420 69 S HA -0.119 4.351 4.470 -0.001 0.000 0.237 69 S C 2.205 176.783 174.600 -0.036 0.000 1.023 69 S CA 1.699 59.877 58.200 -0.036 0.000 0.991 69 S CB -0.941 62.248 63.200 -0.020 0.000 0.792 69 S HN 1.423 nan 8.310 nan 0.000 0.488 70 A N 0.839 123.640 122.820 -0.031 0.000 2.121 70 A HA 0.249 4.569 4.320 -0.001 0.000 0.218 70 A C 1.990 179.553 177.584 -0.034 0.000 1.154 70 A CA 0.936 52.965 52.037 -0.012 0.000 0.679 70 A CB -0.560 18.448 19.000 0.013 0.000 0.795 70 A HN 0.501 nan 8.150 nan 0.000 0.458 71 L N -1.079 120.065 121.223 -0.131 0.000 2.395 71 L HA 0.043 4.382 4.340 -0.001 0.000 0.218 71 L C 0.546 177.336 176.870 -0.135 0.000 1.130 71 L CA 0.689 55.367 54.840 -0.270 0.000 0.826 71 L CB -0.192 41.562 42.059 -0.510 0.000 0.941 71 L HN 0.267 nan 8.230 nan 0.000 0.451 72 K N -0.436 119.918 120.400 -0.077 0.000 3.096 72 K HA -0.211 4.109 4.320 -0.001 0.000 0.266 72 K C 0.808 177.380 176.600 -0.046 0.000 1.043 72 K CA 0.529 56.791 56.287 -0.042 0.000 0.758 72 K CB -2.197 30.297 32.500 -0.010 0.000 1.260 72 K HN 0.340 nan 8.250 nan 0.000 0.481 73 L N -0.534 120.646 121.223 -0.071 0.000 2.375 73 L HA 0.007 4.347 4.340 -0.001 0.000 0.215 73 L C 0.728 177.565 176.870 -0.055 0.000 1.108 73 L CA 0.371 55.172 54.840 -0.065 0.000 0.830 73 L CB -0.132 41.872 42.059 -0.091 0.000 0.959 73 L HN 0.286 nan 8.230 nan 0.000 0.457 74 D N 0.033 120.400 120.400 -0.055 0.000 2.697 74 D HA -0.208 4.431 4.640 -0.001 0.000 0.235 74 D C -0.809 175.448 176.300 -0.070 0.000 1.167 74 D CA 0.244 54.212 54.000 -0.054 0.000 0.656 74 D CB -0.959 39.815 40.800 -0.043 0.000 1.025 74 D HN 0.190 nan 8.370 nan 0.000 0.419 75 C N 1.775 121.026 119.300 -0.082 0.000 2.345 75 C HA 0.515 4.975 4.460 -0.001 0.000 0.323 75 C C 0.293 175.206 174.990 -0.128 0.000 1.276 75 C CA -1.265 57.687 59.018 -0.110 0.000 1.543 75 C CB 1.233 28.911 27.740 -0.104 0.000 2.211 75 C HN 0.488 nan 8.230 nan 0.000 0.493 76 K N 2.647 122.937 120.400 -0.184 0.000 2.511 76 K HA 0.234 4.553 4.320 -0.001 0.000 0.280 76 K C -0.202 176.273 176.600 -0.209 0.000 1.008 76 K CA 1.172 57.329 56.287 -0.217 0.000 1.050 76 K CB 0.094 32.388 32.500 -0.344 0.000 0.889 76 K HN 0.774 nan 8.250 nan 0.000 0.484 77 T N 5.138 119.646 114.554 -0.077 0.000 2.893 77 T HA 0.394 4.744 4.350 -0.001 0.000 0.293 77 T C -1.372 173.421 174.700 0.154 0.000 1.027 77 T CA -0.906 61.213 62.100 0.031 0.000 0.988 77 T CB 1.235 70.112 68.868 0.015 0.000 1.043 77 T HN 0.526 nan 8.240 nan 0.000 0.461 78 E N 2.066 122.436 120.200 0.284 0.000 2.246 78 E HA 0.570 4.920 4.350 -0.001 0.000 0.266 78 E C -0.552 176.145 176.600 0.162 0.000 0.880 78 E CA -0.694 55.859 56.400 0.255 0.000 0.762 78 E CB 2.545 32.461 29.700 0.360 0.000 1.180 78 E HN 0.525 nan 8.360 nan 0.000 0.416 79 V N -1.554 118.421 119.914 0.102 0.000 3.158 79 V HA 0.581 4.700 4.120 -0.001 0.000 0.315 79 V C 0.505 176.629 176.094 0.050 0.000 1.148 79 V CA -0.810 61.532 62.300 0.070 0.000 1.042 79 V CB 1.568 33.424 31.823 0.056 0.000 1.101 79 V HN 0.731 nan 8.190 nan 0.000 0.448 80 S N -0.793 114.930 115.700 0.038 0.000 3.581 80 S HA -0.134 4.336 4.470 -0.001 0.000 0.354 80 S C 0.086 174.697 174.600 0.020 0.000 1.059 80 S CA 0.706 58.921 58.200 0.026 0.000 1.060 80 S CB -1.584 61.629 63.200 0.023 0.000 0.908 80 S HN 1.173 nan 8.310 nan 0.000 0.475 81 V N 2.196 122.122 119.914 0.021 0.000 2.387 81 V HA 0.179 4.299 4.120 -0.001 0.000 0.260 81 V C 1.456 177.546 176.094 -0.006 0.000 1.054 81 V CA 0.729 63.030 62.300 0.001 0.000 0.967 81 V CB 1.356 33.171 31.823 -0.013 0.000 1.036 81 V HN 0.603 nan 8.190 nan 0.000 0.481 82 S N 3.183 118.876 115.700 -0.011 0.000 2.399 82 S HA -0.121 4.348 4.470 -0.001 0.000 0.231 82 S C 0.838 175.425 174.600 -0.020 0.000 1.022 82 S CA 1.554 59.747 58.200 -0.013 0.000 0.983 82 S CB -0.023 63.169 63.200 -0.013 0.000 0.803 82 S HN 0.908 nan 8.310 nan 0.000 0.480 83 D N -0.289 120.092 120.400 -0.032 0.000 2.336 83 D HA 0.302 4.941 4.640 -0.001 0.000 0.248 83 D C 0.310 176.576 176.300 -0.057 0.000 1.326 83 D CA -0.328 53.648 54.000 -0.039 0.000 0.973 83 D CB 0.806 41.584 40.800 -0.037 0.000 1.255 83 D HN 0.056 nan 8.370 nan 0.000 0.558 84 K N 1.638 122.012 120.400 -0.043 0.000 2.057 84 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 84 K C 1.767 178.341 176.600 -0.043 0.000 1.050 84 K CA 0.624 56.888 56.287 -0.038 0.000 0.935 84 K CB 0.232 32.752 32.500 0.033 0.000 0.715 84 K HN 0.251 nan 8.250 nan 0.000 0.439 85 L N 1.259 122.460 121.223 -0.038 0.000 2.017 85 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 85 L C 2.225 179.124 176.870 0.048 0.000 1.073 85 L CA 1.800 56.644 54.840 0.006 0.000 0.745 85 L CB -0.697 41.327 42.059 -0.058 0.000 0.894 85 L HN 0.139 nan 8.230 nan 0.000 0.432 86 A N -1.864 120.949 122.820 -0.012 0.000 1.908 86 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 86 A C 2.295 179.815 177.584 -0.105 0.000 1.181 86 A CA 2.481 54.503 52.037 -0.025 0.000 0.627 86 A CB -1.175 17.802 19.000 -0.039 0.000 0.818 86 A HN 0.513 nan 8.150 nan 0.000 0.445 87 T N -0.573 113.851 114.554 -0.218 0.000 2.770 87 T HA -0.076 4.274 4.350 -0.001 0.000 0.263 87 T C 1.909 176.174 174.700 -0.726 0.000 1.039 87 T CA 1.502 63.297 62.100 -0.508 0.000 1.142 87 T CB -0.387 68.119 68.868 -0.605 0.000 0.868 87 T HN 0.163 nan 8.240 nan 0.000 0.435 88 V N 1.916 121.586 119.914 -0.406 0.000 2.343 88 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 88 V C 2.392 178.486 176.094 0.000 0.000 1.051 88 V CA 1.845 64.090 62.300 -0.093 0.000 1.036 88 V CB -0.648 31.338 31.823 0.271 0.000 0.654 88 V HN 0.442 nan 8.190 nan 0.000 0.451 89 D N 0.080 120.538 120.400 0.097 0.000 2.104 89 D HA -0.236 4.403 4.640 -0.001 0.000 0.194 89 D C 2.245 178.491 176.300 -0.090 0.000 0.994 89 D CA 1.699 55.698 54.000 -0.002 0.000 0.830 89 D CB -0.170 40.778 40.800 0.247 0.000 0.959 89 D HN 0.580 nan 8.370 nan 0.000 0.452 90 E N -0.580 119.573 120.200 -0.077 0.000 2.049 90 E HA -0.211 4.138 4.350 -0.001 0.000 0.198 90 E C 2.017 178.666 176.600 0.080 0.000 1.007 90 E CA 1.270 57.648 56.400 -0.038 0.000 0.809 90 E CB -0.383 29.260 29.700 -0.095 0.000 0.749 90 E HN 0.399 nan 8.360 nan 0.000 0.450 91 W N 1.411 122.687 121.300 -0.040 0.000 2.338 91 W HA -0.108 4.552 4.660 -0.001 0.000 0.304 91 W C 2.629 179.083 176.519 -0.108 0.000 1.212 91 W CA 0.949 58.263 57.345 -0.053 0.000 1.264 91 W CB -1.129 28.318 29.460 -0.022 0.000 1.142 91 W HN 0.256 nan 8.180 nan 0.000 0.512 92 R N 1.084 121.603 120.500 0.032 0.000 2.073 92 R HA -0.174 4.166 4.340 -0.001 0.000 0.234 92 R C 2.091 178.298 176.300 -0.155 0.000 1.134 92 R CA 1.835 57.827 56.100 -0.181 0.000 0.952 92 R CB -0.335 29.609 30.300 -0.593 0.000 0.850 92 R HN 0.091 nan 8.270 nan 0.000 0.433 93 K N 0.368 120.689 120.400 -0.131 0.000 2.025 93 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 93 K C 2.093 178.675 176.600 -0.030 0.000 1.049 93 K CA 1.394 57.632 56.287 -0.082 0.000 0.933 93 K CB -0.254 32.212 32.500 -0.057 0.000 0.714 93 K HN 0.311 nan 8.250 nan 0.000 0.438 94 E N 1.029 121.236 120.200 0.012 0.000 2.108 94 E HA -0.239 4.110 4.350 -0.001 0.000 0.203 94 E C 1.684 178.285 176.600 0.001 0.000 1.022 94 E CA 1.567 57.985 56.400 0.030 0.000 0.823 94 E CB 0.001 29.754 29.700 0.088 0.000 0.744 94 E HN 0.295 nan 8.360 nan 0.000 0.456 95 M N -1.041 118.553 119.600 -0.009 0.000 2.561 95 M HA 0.104 4.584 4.480 -0.001 0.000 0.238 95 M C 1.080 177.358 176.300 -0.036 0.000 1.131 95 M CA 0.689 55.973 55.300 -0.027 0.000 1.046 95 M CB 0.779 33.359 32.600 -0.032 0.000 1.532 95 M HN 0.314 nan 8.290 nan 0.000 0.497 96 G N 1.670 110.445 108.800 -0.042 0.000 2.176 96 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 96 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 96 G C -0.460 174.408 174.900 -0.054 0.000 1.024 96 G CA -0.217 44.858 45.100 -0.043 0.000 0.755 96 G HN 0.285 nan 8.290 nan 0.000 0.507 97 L N -0.475 120.698 121.223 -0.084 0.000 2.334 97 L HA 0.752 5.091 4.340 -0.001 0.000 0.270 97 L C 1.184 177.972 176.870 -0.137 0.000 1.018 97 L CA -0.972 53.813 54.840 -0.091 0.000 0.811 97 L CB 1.383 43.387 42.059 -0.091 0.000 1.271 97 L HN 0.415 nan 8.230 nan 0.000 0.443 98 C N 0.546 119.795 119.300 -0.084 0.000 2.520 98 C HA 0.185 4.644 4.460 -0.001 0.000 0.376 98 C C 1.475 176.428 174.990 -0.061 0.000 1.268 98 C CA -0.578 58.406 59.018 -0.058 0.000 2.414 98 C CB 0.087 27.843 27.740 0.027 0.000 2.521 98 C HN 0.855 nan 8.230 nan 0.000 0.618 99 W N 1.351 122.677 121.300 0.043 0.000 2.342 99 W HA -0.041 4.618 4.660 -0.001 0.000 0.297 99 W C 2.395 178.947 176.519 0.055 0.000 1.213 99 W CA 1.233 58.609 57.345 0.051 0.000 1.251 99 W CB -0.119 29.366 29.460 0.040 0.000 1.136 99 W HN 0.721 nan 8.180 nan 0.000 0.526 100 K N 0.345 120.902 120.400 0.261 0.000 2.360 100 K HA -0.187 4.132 4.320 -0.001 0.000 0.201 100 K C 1.169 177.841 176.600 0.120 0.000 1.046 100 K CA 1.182 57.568 56.287 0.166 0.000 0.940 100 K CB -0.199 32.371 32.500 0.117 0.000 0.748 100 K HN 0.310 nan 8.250 nan 0.000 0.465 101 E N 0.205 120.464 120.200 0.097 0.000 2.479 101 E HA 0.016 4.365 4.350 -0.001 0.000 0.193 101 E C -0.648 175.994 176.600 0.071 0.000 1.049 101 E CA -0.053 56.381 56.400 0.056 0.000 0.870 101 E CB 0.719 30.430 29.700 0.018 0.000 0.944 101 E HN -0.063 nan 8.360 nan 0.000 0.492 102 V N 1.429 121.426 119.914 0.138 0.000 2.417 102 V HA 0.516 4.635 4.120 -0.001 0.000 0.291 102 V C -0.038 176.197 176.094 0.234 0.000 1.024 102 V CA -0.799 61.613 62.300 0.187 0.000 0.861 102 V CB 1.415 33.395 31.823 0.262 0.000 0.985 102 V HN 0.075 nan 8.190 nan 0.000 0.436 103 A N 4.398 127.345 122.820 0.211 0.000 2.325 103 A HA 0.842 5.162 4.320 -0.001 0.000 0.333 103 A C -1.395 176.430 177.584 0.402 0.000 1.155 103 A CA -0.542 51.672 52.037 0.295 0.000 0.814 103 A CB 1.026 20.115 19.000 0.149 0.000 1.206 103 A HN 0.874 nan 8.150 nan 0.000 0.482 104 Y N 1.289 121.788 120.300 0.332 0.000 2.361 104 Y HA 0.512 5.061 4.550 -0.001 0.000 0.328 104 Y C -1.277 174.694 175.900 0.119 0.000 1.044 104 Y CA -0.765 57.473 58.100 0.231 0.000 1.085 104 Y CB 1.804 40.364 38.460 0.165 0.000 1.194 104 Y HN 0.665 nan 8.280 nan 0.000 0.438 105 L N 6.242 127.521 121.223 0.094 0.000 2.280 105 L HA 0.910 5.250 4.340 -0.001 0.000 0.287 105 L C -0.374 176.531 176.870 0.058 0.000 1.023 105 L CA 0.138 54.953 54.840 -0.041 0.000 0.819 105 L CB 0.807 42.833 42.059 -0.056 0.000 1.212 105 L HN 0.722 nan 8.230 nan 0.000 0.420 106 G N 3.376 112.287 108.800 0.186 0.000 2.682 106 G HA2 0.393 4.352 3.960 -0.001 0.000 0.290 106 G HA3 0.393 4.352 3.960 -0.001 0.000 0.290 106 G C -0.556 174.411 174.900 0.112 0.000 1.425 106 G CA 0.031 45.281 45.100 0.249 0.000 0.807 106 G HN 0.602 nan 8.290 nan 0.000 0.482 107 N N -1.482 117.275 118.700 0.094 0.000 2.271 107 N HA 0.024 4.764 4.740 -0.001 0.000 0.267 107 N C 0.246 175.774 175.510 0.031 0.000 0.987 107 N CA 0.066 53.143 53.050 0.045 0.000 0.824 107 N CB 1.027 39.540 38.487 0.043 0.000 1.775 107 N HN 0.554 nan 8.380 nan 0.000 0.728 108 E N 1.148 121.374 120.200 0.042 0.000 2.385 108 E HA 0.197 4.547 4.350 -0.001 0.000 0.254 108 E C 1.521 178.126 176.600 0.007 0.000 1.228 108 E CA -0.186 56.228 56.400 0.023 0.000 0.956 108 E CB 1.646 31.364 29.700 0.029 0.000 1.116 108 E HN 0.069 nan 8.360 nan 0.000 0.507 109 V N -1.276 118.635 119.914 -0.005 0.000 2.427 109 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 109 V C 1.977 178.055 176.094 -0.027 0.000 1.051 109 V CA 1.840 64.128 62.300 -0.020 0.000 1.048 109 V CB -1.072 30.738 31.823 -0.021 0.000 0.666 109 V HN 0.692 nan 8.190 nan 0.000 0.456 110 S N 0.048 115.742 115.700 -0.011 0.000 2.500 110 S HA -0.194 4.276 4.470 -0.001 0.000 0.239 110 S C 1.424 176.010 174.600 -0.024 0.000 0.989 110 S CA 1.418 59.610 58.200 -0.013 0.000 0.951 110 S CB -0.691 62.514 63.200 0.007 0.000 0.759 110 S HN 0.703 nan 8.310 nan 0.000 0.523 111 D N 1.464 121.852 120.400 -0.020 0.000 2.333 111 D HA 0.057 4.696 4.640 -0.001 0.000 0.208 111 D C 1.676 177.837 176.300 -0.233 0.000 0.984 111 D CA 0.407 54.355 54.000 -0.086 0.000 0.873 111 D CB -0.111 40.739 40.800 0.084 0.000 0.935 111 D HN 0.617 nan 8.370 nan 0.000 0.521 112 E N 0.959 121.073 120.200 -0.144 0.000 2.118 112 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 112 E C 2.026 178.513 176.600 -0.189 0.000 0.992 112 E CA 0.893 57.205 56.400 -0.147 0.000 0.804 112 E CB 0.136 29.780 29.700 -0.094 0.000 0.741 112 E HN 0.095 nan 8.360 nan 0.000 0.458 113 E N -0.075 120.010 120.200 -0.192 0.000 2.051 113 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 113 E C 2.157 178.584 176.600 -0.289 0.000 0.991 113 E CA 1.165 57.440 56.400 -0.208 0.000 0.799 113 E CB -0.736 28.861 29.700 -0.171 0.000 0.748 113 E HN 0.480 nan 8.360 nan 0.000 0.449 114 C N 0.190 119.267 119.300 -0.371 0.000 2.429 114 C HA -0.045 4.415 4.460 -0.001 0.000 0.277 114 C C 2.675 177.393 174.990 -0.453 0.000 1.262 114 C CA 0.803 59.534 59.018 -0.479 0.000 1.733 114 C CB -1.274 25.926 27.740 -0.899 0.000 2.010 114 C HN 0.482 nan 8.230 nan 0.000 0.483 115 L N 0.385 121.327 121.223 -0.468 0.000 2.079 115 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 115 L C 2.504 179.290 176.870 -0.141 0.000 1.081 115 L CA 1.634 56.331 54.840 -0.238 0.000 0.752 115 L CB -0.534 41.421 42.059 -0.173 0.000 0.896 115 L HN 0.420 nan 8.230 nan 0.000 0.433 116 K N -0.662 119.632 120.400 -0.176 0.000 2.296 116 K HA -0.117 4.202 4.320 -0.001 0.000 0.200 116 K C 2.144 178.636 176.600 -0.180 0.000 1.048 116 K CA 0.564 56.764 56.287 -0.146 0.000 0.966 116 K CB 0.074 32.490 32.500 -0.139 0.000 0.754 116 K HN 0.106 nan 8.250 nan 0.000 0.466 117 R N 1.080 121.414 120.500 -0.277 0.000 2.128 117 R HA 0.001 4.340 4.340 -0.001 0.000 0.211 117 R C 0.577 176.734 176.300 -0.239 0.000 1.067 117 R CA 0.148 55.981 56.100 -0.445 0.000 1.010 117 R CB 0.232 29.966 30.300 -0.943 0.000 0.922 117 R HN 0.041 nan 8.270 nan 0.000 0.457 118 V N -0.776 119.118 119.914 -0.034 0.000 3.096 118 V HA 0.296 4.415 4.120 -0.001 0.000 0.306 118 V C 1.398 177.606 176.094 0.190 0.000 1.088 118 V CA 0.139 62.581 62.300 0.237 0.000 1.129 118 V CB 0.943 32.960 31.823 0.323 0.000 1.014 118 V HN 0.297 nan 8.190 nan 0.000 0.486 119 G N 2.073 111.013 108.800 0.234 0.000 2.422 119 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.218 119 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.218 119 G C 0.331 175.328 174.900 0.162 0.000 1.146 119 G CA 1.168 46.369 45.100 0.169 0.000 0.769 119 G HN 0.809 nan 8.290 nan 0.000 0.547 120 L N 1.520 122.869 121.223 0.210 0.000 2.457 120 L HA 0.523 4.862 4.340 -0.001 0.000 0.266 120 L C -0.218 176.882 176.870 0.382 0.000 0.979 120 L CA -0.631 54.370 54.840 0.268 0.000 0.857 120 L CB 1.932 44.130 42.059 0.231 0.000 1.213 120 L HN 0.088 nan 8.230 nan 0.000 0.418 121 S N 3.347 119.213 115.700 0.276 0.000 2.549 121 S HA 1.022 5.491 4.470 -0.001 0.000 0.297 121 S C -0.287 174.320 174.600 0.011 0.000 1.115 121 S CA -0.125 58.182 58.200 0.179 0.000 1.059 121 S CB 2.079 65.333 63.200 0.090 0.000 1.046 121 S HN 1.006 nan 8.310 nan 0.000 0.506 122 A N 0.967 123.629 122.820 -0.264 0.000 2.594 122 A HA 0.876 5.195 4.320 -0.001 0.000 0.291 122 A C -0.607 176.829 177.584 -0.247 0.000 1.105 122 A CA -0.483 51.308 52.037 -0.411 0.000 0.694 122 A CB 1.280 19.583 19.000 -1.163 0.000 1.291 122 A HN 2.076 nan 8.150 nan 0.000 0.410 123 V N -2.308 117.512 119.914 -0.156 0.000 3.007 123 V HA 0.879 4.998 4.120 -0.001 0.000 0.311 123 V C -3.228 172.824 176.094 -0.071 0.000 1.120 123 V CA -2.526 59.721 62.300 -0.089 0.000 0.980 123 V CB 1.726 33.519 31.823 -0.049 0.000 1.033 123 V HN 0.665 nan 8.190 nan 0.000 0.429 124 P HA 0.387 nan 4.420 nan 0.000 0.274 124 P C 0.783 178.069 177.300 -0.023 0.000 1.256 124 P CA 0.335 63.428 63.100 -0.011 0.000 0.795 124 P CB 0.894 32.603 31.700 0.015 0.000 1.038 125 A N 1.508 124.316 122.820 -0.019 0.000 1.978 125 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 125 A C 1.209 178.781 177.584 -0.020 0.000 1.170 125 A CA 2.138 54.156 52.037 -0.031 0.000 0.636 125 A CB -1.289 17.698 19.000 -0.022 0.000 0.810 125 A HN 0.672 nan 8.150 nan 0.000 0.448 126 D N -0.704 119.694 120.400 -0.003 0.000 2.463 126 D HA 0.458 5.097 4.640 -0.001 0.000 0.224 126 D C 0.402 176.706 176.300 0.007 0.000 1.174 126 D CA 0.335 54.338 54.000 0.006 0.000 0.829 126 D CB -0.591 40.221 40.800 0.021 0.000 0.993 126 D HN 0.349 nan 8.370 nan 0.000 0.497 127 A N 0.534 123.353 122.820 -0.002 0.000 2.366 127 A HA 0.414 4.733 4.320 -0.001 0.000 0.249 127 A C 1.095 178.675 177.584 -0.006 0.000 1.084 127 A CA -0.420 51.617 52.037 -0.000 0.000 0.794 127 A CB 0.206 19.202 19.000 -0.008 0.000 1.034 127 A HN 0.676 nan 8.150 nan 0.000 0.491 128 C N 1.639 120.937 119.300 -0.003 0.000 2.741 128 C HA 0.355 4.814 4.460 -0.001 0.000 0.403 128 C C 2.045 177.026 174.990 -0.015 0.000 1.282 128 C CA 0.131 59.145 59.018 -0.008 0.000 2.053 128 C CB -0.493 27.242 27.740 -0.007 0.000 2.731 128 C HN 1.344 nan 8.230 nan 0.000 0.680 129 S N 2.191 117.881 115.700 -0.017 0.000 2.383 129 S HA -0.055 4.414 4.470 -0.001 0.000 0.229 129 S C 1.841 176.427 174.600 -0.024 0.000 1.030 129 S CA 1.612 59.800 58.200 -0.021 0.000 1.002 129 S CB -1.229 61.960 63.200 -0.019 0.000 0.829 129 S HN 1.393 nan 8.310 nan 0.000 0.467 130 G N 1.196 109.981 108.800 -0.024 0.000 2.408 130 G HA2 0.142 4.102 3.960 -0.001 0.000 0.217 130 G HA3 0.142 4.102 3.960 -0.001 0.000 0.217 130 G C 1.666 176.546 174.900 -0.033 0.000 1.150 130 G CA 0.729 45.812 45.100 -0.028 0.000 0.776 130 G HN 0.798 nan 8.290 nan 0.000 0.542 131 A N 0.370 123.173 122.820 -0.029 0.000 1.898 131 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 131 A C 2.314 179.877 177.584 -0.035 0.000 1.181 131 A CA 1.716 53.735 52.037 -0.031 0.000 0.620 131 A CB -0.389 18.602 19.000 -0.015 0.000 0.819 131 A HN 0.417 nan 8.150 nan 0.000 0.442 132 Q N -0.083 119.696 119.800 -0.035 0.000 2.096 132 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 132 Q C 1.903 177.878 176.000 -0.041 0.000 0.982 132 Q CA 1.740 57.518 55.803 -0.042 0.000 0.850 132 Q CB -0.262 28.450 28.738 -0.042 0.000 0.901 132 Q HN 0.648 nan 8.270 nan 0.000 0.422 133 K N 0.161 120.540 120.400 -0.036 0.000 2.280 133 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 133 K C 1.695 178.274 176.600 -0.035 0.000 1.047 133 K CA 1.012 57.279 56.287 -0.034 0.000 0.942 133 K CB -0.006 32.475 32.500 -0.032 0.000 0.739 133 K HN 0.106 nan 8.250 nan 0.000 0.457 134 A N 1.231 124.027 122.820 -0.040 0.000 2.251 134 A HA 0.092 4.411 4.320 -0.001 0.000 0.209 134 A C 0.788 178.350 177.584 -0.037 0.000 1.187 134 A CA -0.033 51.975 52.037 -0.047 0.000 0.823 134 A CB -0.088 18.873 19.000 -0.065 0.000 0.846 134 A HN 0.120 nan 8.150 nan 0.000 0.486 135 V N -5.469 114.430 119.914 -0.025 0.000 3.074 135 V HA 0.857 4.977 4.120 -0.001 0.000 0.314 135 V C 0.840 176.945 176.094 0.018 0.000 1.117 135 V CA 0.008 62.306 62.300 -0.004 0.000 1.014 135 V CB 1.288 33.102 31.823 -0.015 0.000 1.057 135 V HN 0.150 nan 8.190 nan 0.000 0.438 136 G N -0.096 108.741 108.800 0.063 0.000 2.838 136 G HA2 0.155 4.115 3.960 -0.001 0.000 0.210 136 G HA3 0.155 4.115 3.960 -0.001 0.000 0.210 136 G C -0.157 174.821 174.900 0.130 0.000 1.153 136 G CA 0.437 45.593 45.100 0.093 0.000 0.778 136 G HN 0.897 nan 8.290 nan 0.000 0.539 137 Y N 0.370 120.635 120.300 -0.058 0.000 2.332 137 Y HA 0.573 5.122 4.550 -0.001 0.000 0.325 137 Y C -1.076 174.737 175.900 -0.145 0.000 1.054 137 Y CA -1.319 56.709 58.100 -0.120 0.000 1.119 137 Y CB 1.289 39.637 38.460 -0.186 0.000 1.168 137 Y HN -0.110 nan 8.280 nan 0.000 0.439 138 I N 6.113 126.407 120.570 -0.459 0.000 2.312 138 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 138 I C -0.222 175.581 176.117 -0.524 0.000 1.008 138 I CA -0.515 60.578 61.300 -0.345 0.000 1.226 138 I CB 0.712 38.581 38.000 -0.220 0.000 1.371 138 I HN 0.605 nan 8.210 nan 0.000 0.468 139 C N 5.460 124.609 119.300 -0.253 0.000 2.676 139 C HA 0.004 4.464 4.460 -0.001 0.000 0.416 139 C C 2.184 177.112 174.990 -0.103 0.000 1.299 139 C CA -0.318 58.644 59.018 -0.093 0.000 2.048 139 C CB 0.292 28.081 27.740 0.081 0.000 2.713 139 C HN 0.885 nan 8.230 nan 0.000 0.624 140 K N 0.650 121.018 120.400 -0.053 0.000 2.025 140 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 140 K C 0.650 177.251 176.600 0.001 0.000 1.049 140 K CA 1.119 57.389 56.287 -0.028 0.000 0.933 140 K CB -0.020 32.480 32.500 0.000 0.000 0.714 140 K HN 0.833 nan 8.250 nan 0.000 0.438 141 C N 1.870 121.189 119.300 0.031 0.000 2.652 141 C HA 0.205 4.665 4.460 -0.001 0.000 0.412 141 C C 0.656 175.665 174.990 0.031 0.000 1.294 141 C CA -0.814 58.227 59.018 0.038 0.000 2.127 141 C CB 0.765 28.542 27.740 0.061 0.000 2.691 141 C HN 0.395 nan 8.230 nan 0.000 0.615 142 S N 1.031 116.749 115.700 0.030 0.000 2.669 142 S HA 0.521 4.991 4.470 -0.001 0.000 0.270 142 S C 0.609 175.237 174.600 0.047 0.000 1.225 142 S CA -0.363 57.855 58.200 0.031 0.000 0.991 142 S CB 0.793 64.009 63.200 0.027 0.000 0.987 142 S HN 1.064 nan 8.310 nan 0.000 0.552 143 G N -0.455 108.376 108.800 0.051 0.000 2.380 143 G HA2 0.407 4.367 3.960 -0.001 0.000 0.242 143 G HA3 0.407 4.367 3.960 -0.001 0.000 0.242 143 G C 1.092 176.041 174.900 0.083 0.000 1.298 143 G CA 0.045 45.185 45.100 0.066 0.000 0.878 143 G HN 1.420 nan 8.290 nan 0.000 0.542 144 G N 1.811 110.669 108.800 0.095 0.000 2.168 144 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.263 144 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.263 144 G C 0.899 175.854 174.900 0.092 0.000 0.977 144 G CA 0.493 45.665 45.100 0.119 0.000 0.659 144 G HN 0.777 nan 8.290 nan 0.000 0.533 145 R N -0.820 119.723 120.500 0.072 0.000 2.688 145 R HA 0.472 4.812 4.340 -0.001 0.000 0.396 145 R C 1.227 177.559 176.300 0.053 0.000 1.081 145 R CA 0.481 56.610 56.100 0.049 0.000 1.093 145 R CB 0.262 30.582 30.300 0.035 0.000 1.338 145 R HN 1.327 nan 8.270 nan 0.000 0.613 146 G N -0.366 108.476 108.800 0.069 0.000 2.192 146 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.193 146 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.193 146 G C 0.868 175.823 174.900 0.092 0.000 0.999 146 G CA 0.172 45.317 45.100 0.075 0.000 0.659 146 G HN 0.376 nan 8.290 nan 0.000 0.503 147 A N 0.301 123.176 122.820 0.092 0.000 1.929 147 A HA 0.370 4.690 4.320 -0.001 0.000 0.216 147 A C 2.289 179.957 177.584 0.141 0.000 1.176 147 A CA 1.727 53.828 52.037 0.106 0.000 0.628 147 A CB -0.319 18.725 19.000 0.073 0.000 0.816 147 A HN 0.686 nan 8.150 nan 0.000 0.444 148 I N -0.932 119.713 120.570 0.125 0.000 2.226 148 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 148 I C 2.655 178.848 176.117 0.127 0.000 1.100 148 I CA 1.611 62.996 61.300 0.142 0.000 1.374 148 I CB -0.182 37.878 38.000 0.101 0.000 1.057 148 I HN 0.255 nan 8.210 nan 0.000 0.413 149 R N 1.255 121.818 120.500 0.105 0.000 2.092 149 R HA -0.193 4.146 4.340 -0.001 0.000 0.231 149 R C 2.071 178.428 176.300 0.096 0.000 1.119 149 R CA 1.692 57.845 56.100 0.088 0.000 0.970 149 R CB -0.446 29.908 30.300 0.089 0.000 0.864 149 R HN 0.425 nan 8.270 nan 0.000 0.440 150 E N -1.088 119.193 120.200 0.135 0.000 2.031 150 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 150 E C 1.603 178.307 176.600 0.174 0.000 0.994 150 E CA 1.270 57.769 56.400 0.165 0.000 0.800 150 E CB -0.306 29.517 29.700 0.205 0.000 0.752 150 E HN 0.326 nan 8.360 nan 0.000 0.447 151 F N 1.388 121.329 119.950 -0.014 0.000 2.095 151 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 151 F C 2.131 177.844 175.800 -0.146 0.000 1.104 151 F CA 1.443 59.378 58.000 -0.108 0.000 1.232 151 F CB -0.967 38.000 39.000 -0.055 0.000 0.987 151 F HN 0.112 nan 8.300 nan 0.000 0.475 152 A N 0.276 122.971 122.820 -0.207 0.000 1.892 152 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 152 A C 2.178 179.384 177.584 -0.630 0.000 1.188 152 A CA 1.976 53.711 52.037 -0.503 0.000 0.631 152 A CB -0.817 17.998 19.000 -0.309 0.000 0.822 152 A HN 0.464 nan 8.150 nan 0.000 0.447 153 E N -0.881 119.202 120.200 -0.195 0.000 2.077 153 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 153 E C 1.865 178.441 176.600 -0.041 0.000 0.989 153 E CA 1.680 58.087 56.400 0.012 0.000 0.800 153 E CB -0.641 29.128 29.700 0.114 0.000 0.746 153 E HN 0.897 nan 8.360 nan 0.000 0.452 154 H N 0.989 119.946 119.070 -0.189 0.000 2.352 154 H HA -0.064 4.491 4.556 -0.001 0.000 0.299 154 H C 2.114 177.274 175.328 -0.280 0.000 1.097 154 H CA 1.775 57.684 56.048 -0.232 0.000 1.311 154 H CB -0.285 29.236 29.762 -0.401 0.000 1.377 154 H HN 0.065 nan 8.280 nan 0.000 0.504 155 I N -0.592 119.684 120.570 -0.490 0.000 2.226 155 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 155 I C 1.701 177.626 176.117 -0.320 0.000 1.100 155 I CA 0.969 61.951 61.300 -0.530 0.000 1.374 155 I CB -0.342 37.239 38.000 -0.697 0.000 1.057 155 I HN 0.199 nan 8.210 nan 0.000 0.413 156 F N 0.742 120.584 119.950 -0.180 0.000 2.134 156 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 156 F C 2.335 178.063 175.800 -0.120 0.000 1.097 156 F CA 1.209 59.135 58.000 -0.123 0.000 1.264 156 F CB -1.097 37.853 39.000 -0.084 0.000 1.001 156 F HN -0.029 nan 8.300 nan 0.000 0.479 157 L N -1.066 120.179 121.223 0.038 0.000 2.083 157 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 157 L C 2.328 179.148 176.870 -0.084 0.000 1.083 157 L CA 0.586 55.410 54.840 -0.027 0.000 0.752 157 L CB -0.530 41.501 42.059 -0.046 0.000 0.899 157 L HN 0.119 nan 8.230 nan 0.000 0.433 158 L N -0.551 120.568 121.223 -0.173 0.000 2.056 158 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 158 L C 2.265 179.092 176.870 -0.071 0.000 1.078 158 L CA 1.584 56.331 54.840 -0.154 0.000 0.749 158 L CB -0.582 41.338 42.059 -0.231 0.000 0.901 158 L HN 0.158 nan 8.230 nan 0.000 0.433 159 I N -0.751 119.794 120.570 -0.042 0.000 2.264 159 I HA -0.327 3.842 4.170 -0.001 0.000 0.248 159 I C 2.241 178.357 176.117 -0.001 0.000 1.111 159 I CA 1.551 62.849 61.300 -0.003 0.000 1.382 159 I CB 0.093 38.120 38.000 0.045 0.000 1.060 159 I HN 0.416 nan 8.210 nan 0.000 0.418 160 E N 0.330 120.530 120.200 0.001 0.000 2.385 160 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 160 E C 2.223 178.817 176.600 -0.009 0.000 1.013 160 E CA 0.788 57.186 56.400 -0.005 0.000 0.866 160 E CB 0.153 29.851 29.700 -0.004 0.000 0.832 160 E HN 0.514 nan 8.360 nan 0.000 0.500 161 K N 0.455 120.846 120.400 -0.015 0.000 2.217 161 K HA 0.019 4.339 4.320 -0.001 0.000 0.202 161 K C 1.937 178.531 176.600 -0.009 0.000 1.051 161 K CA 1.185 57.464 56.287 -0.013 0.000 0.952 161 K CB -1.165 31.322 32.500 -0.022 0.000 0.736 161 K HN 0.164 nan 8.250 nan 0.000 0.453 162 V N 0.731 120.638 119.914 -0.011 0.000 3.052 162 V HA 0.109 4.228 4.120 -0.001 0.000 0.254 162 V C 0.801 176.892 176.094 -0.004 0.000 1.100 162 V CA 0.746 63.042 62.300 -0.006 0.000 1.112 162 V CB -0.298 31.521 31.823 -0.007 0.000 0.738 162 V HN 0.485 nan 8.190 nan 0.000 0.469 163 N N 0.000 118.697 118.700 -0.005 0.000 1.763 163 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 163 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 163 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667