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 1qmr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFNYETETT SVIPAARLFK AFILDGDTLF PQVAPQAISS VENISGNGGP DATA SEQUENCE GTIKKISFPE GLPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN DATA SEQUENCE EIKIVATGDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY DATA SEQUENCE LLAHSDAYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.794 174.900 -0.177 0.000 0.946 1 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 2 V N 0.527 120.136 119.914 -0.508 0.000 2.407 2 V HA 0.646 4.769 4.120 0.004 0.000 0.291 2 V C -1.204 174.516 176.094 -0.624 0.000 1.018 2 V CA -0.527 61.572 62.300 -0.334 0.000 0.842 2 V CB 0.931 32.638 31.823 -0.194 0.000 0.996 2 V HN 0.524 nan 8.190 nan 0.000 0.426 3 F N 3.135 123.141 119.950 0.093 0.000 2.467 3 F HA 0.471 5.000 4.527 0.003 0.000 0.336 3 F C 0.387 176.112 175.800 -0.126 0.000 1.123 3 F CA -0.531 57.445 58.000 -0.040 0.000 0.964 3 F CB 1.527 40.570 39.000 0.073 0.000 1.136 3 F HN 0.423 nan 8.300 nan 0.000 0.447 4 N N 2.913 121.482 118.700 -0.218 0.000 2.408 4 N HA 0.361 5.103 4.740 0.004 0.000 0.280 4 N C -1.911 173.309 175.510 -0.482 0.000 1.002 4 N CA -0.398 52.533 53.050 -0.197 0.000 0.907 4 N CB 1.059 39.484 38.487 -0.104 0.000 1.161 4 N HN 0.493 nan 8.380 nan 0.000 0.488 5 Y N 1.310 121.722 120.300 0.186 0.000 2.338 5 Y HA 0.327 4.879 4.550 0.003 0.000 0.333 5 Y C -0.236 175.734 175.900 0.115 0.000 0.968 5 Y CA -0.765 57.420 58.100 0.143 0.000 1.123 5 Y CB 1.533 40.088 38.460 0.158 0.000 1.165 5 Y HN 0.361 nan 8.280 nan 0.000 0.452 6 E N 1.131 121.443 120.200 0.187 0.000 2.221 6 E HA 0.721 5.073 4.350 0.004 0.000 0.268 6 E C -0.807 175.869 176.600 0.128 0.000 0.933 6 E CA -0.995 55.485 56.400 0.133 0.000 0.809 6 E CB 2.702 32.451 29.700 0.082 0.000 1.190 6 E HN 0.506 nan 8.360 nan 0.000 0.406 7 T N 0.684 115.303 114.554 0.110 0.000 2.821 7 T HA 0.326 4.678 4.350 0.004 0.000 0.306 7 T C -1.753 172.995 174.700 0.079 0.000 1.313 7 T CA -0.592 61.563 62.100 0.092 0.000 1.012 7 T CB 1.635 70.561 68.868 0.095 0.000 1.298 7 T HN 0.446 nan 8.240 nan 0.000 0.502 8 E N 0.593 120.831 120.200 0.063 0.000 2.293 8 E HA 0.595 4.947 4.350 0.004 0.000 0.270 8 E C -1.438 175.185 176.600 0.039 0.000 0.879 8 E CA -0.795 55.637 56.400 0.053 0.000 0.756 8 E CB 2.348 32.075 29.700 0.045 0.000 1.208 8 E HN 0.561 nan 8.360 nan 0.000 0.428 9 T N 0.786 115.357 114.554 0.029 0.000 2.909 9 T HA 0.439 4.791 4.350 0.004 0.000 0.299 9 T C -0.895 173.801 174.700 -0.007 0.000 1.073 9 T CA -0.423 61.682 62.100 0.008 0.000 0.999 9 T CB 1.600 70.466 68.868 -0.003 0.000 1.098 9 T HN 0.299 nan 8.240 nan 0.000 0.477 10 T N 2.850 117.396 114.554 -0.014 0.000 2.907 10 T HA 0.676 5.028 4.350 0.004 0.000 0.284 10 T C -0.613 174.063 174.700 -0.040 0.000 1.004 10 T CA -0.541 61.547 62.100 -0.019 0.000 1.063 10 T CB 1.385 70.247 68.868 -0.009 0.000 0.992 10 T HN 0.633 nan 8.240 nan 0.000 0.483 11 S N 0.776 116.450 115.700 -0.044 0.000 2.549 11 S HA 0.425 4.897 4.470 0.004 0.000 0.280 11 S C 0.528 175.105 174.600 -0.038 0.000 1.109 11 S CA -0.686 57.479 58.200 -0.059 0.000 0.905 11 S CB 1.812 64.953 63.200 -0.098 0.000 1.081 11 S HN 0.445 nan 8.310 nan 0.000 0.477 12 V N 4.167 124.062 119.914 -0.032 0.000 3.541 12 V HA 0.330 4.452 4.120 0.004 0.000 0.267 12 V C 0.037 176.120 176.094 -0.019 0.000 1.213 12 V CA 0.413 62.701 62.300 -0.019 0.000 1.149 12 V CB -0.322 31.493 31.823 -0.013 0.000 0.822 12 V HN 0.713 nan 8.190 nan 0.000 0.462 13 I N 3.526 124.078 120.570 -0.029 0.000 2.474 13 I HA 0.320 4.492 4.170 0.004 0.000 0.287 13 I C -2.036 174.061 176.117 -0.033 0.000 1.048 13 I CA -2.672 58.612 61.300 -0.026 0.000 1.383 13 I CB 0.704 38.684 38.000 -0.034 0.000 1.412 13 I HN 0.109 nan 8.210 nan 0.000 0.531 14 P HA 0.043 nan 4.420 nan 0.000 0.269 14 P C 0.456 177.711 177.300 -0.076 0.000 1.209 14 P CA -0.113 62.970 63.100 -0.028 0.000 0.776 14 P CB 0.800 32.497 31.700 -0.005 0.000 0.876 15 A N 3.853 126.607 122.820 -0.110 0.000 1.884 15 A HA -0.252 4.071 4.320 0.004 0.000 0.219 15 A C 2.293 179.560 177.584 -0.529 0.000 1.197 15 A CA 2.822 54.690 52.037 -0.281 0.000 0.637 15 A CB -1.719 17.136 19.000 -0.243 0.000 0.827 15 A HN 0.591 nan 8.150 nan 0.000 0.450 16 A N -0.617 121.958 122.820 -0.408 0.000 1.883 16 A HA -0.216 4.106 4.320 0.004 0.000 0.217 16 A C 2.280 179.810 177.584 -0.091 0.000 1.186 16 A CA 2.085 53.949 52.037 -0.289 0.000 0.624 16 A CB -0.547 18.485 19.000 0.052 0.000 0.822 16 A HN 0.593 nan 8.150 nan 0.000 0.444 17 R N -1.012 119.466 120.500 -0.036 0.000 2.081 17 R HA -0.117 4.226 4.340 0.004 0.000 0.235 17 R C 2.040 178.315 176.300 -0.042 0.000 1.131 17 R CA 1.640 57.751 56.100 0.017 0.000 0.960 17 R CB -0.394 29.928 30.300 0.038 0.000 0.856 17 R HN 0.424 nan 8.270 nan 0.000 0.436 18 L N 0.202 121.381 121.223 -0.072 0.000 2.093 18 L HA -0.093 4.249 4.340 0.004 0.000 0.208 18 L C 1.899 178.751 176.870 -0.030 0.000 1.085 18 L CA 1.584 56.384 54.840 -0.067 0.000 0.755 18 L CB -0.711 41.303 42.059 -0.076 0.000 0.904 18 L HN 0.184 nan 8.230 nan 0.000 0.435 19 F N 0.443 120.264 119.950 -0.215 0.000 2.102 19 F HA -0.226 4.303 4.527 0.003 0.000 0.298 19 F C 2.337 178.067 175.800 -0.115 0.000 1.105 19 F CA 1.869 59.773 58.000 -0.161 0.000 1.239 19 F CB -0.230 38.603 39.000 -0.278 0.000 0.991 19 F HN 0.040 nan 8.300 nan 0.000 0.474 20 K N -0.063 120.298 120.400 -0.066 0.000 2.026 20 K HA -0.151 4.171 4.320 0.004 0.000 0.208 20 K C 2.299 178.669 176.600 -0.384 0.000 1.048 20 K CA 1.409 57.627 56.287 -0.114 0.000 0.929 20 K CB -0.567 32.013 32.500 0.134 0.000 0.713 20 K HN 0.344 nan 8.250 nan 0.000 0.439 21 A N 0.818 123.280 122.820 -0.596 0.000 1.840 21 A HA -0.120 4.202 4.320 0.004 0.000 0.214 21 A C 2.017 179.331 177.584 -0.450 0.000 1.198 21 A CA 1.027 52.549 52.037 -0.857 0.000 0.608 21 A CB -0.726 17.772 19.000 -0.837 0.000 0.839 21 A HN 0.301 nan 8.150 nan 0.000 0.443 22 F N 0.227 119.938 119.950 -0.398 0.000 2.206 22 F HA -0.058 4.472 4.527 0.004 0.000 0.298 22 F C 1.840 177.425 175.800 -0.359 0.000 1.090 22 F CA 1.155 58.997 58.000 -0.263 0.000 1.323 22 F CB 0.113 39.055 39.000 -0.098 0.000 1.028 22 F HN 0.102 nan 8.300 nan 0.000 0.492 23 I N -0.563 119.697 120.570 -0.517 0.000 2.726 23 I HA -0.099 4.073 4.170 0.004 0.000 0.243 23 I C 2.382 177.979 176.117 -0.867 0.000 1.082 23 I CA 0.783 61.575 61.300 -0.847 0.000 1.447 23 I CB -1.410 35.950 38.000 -1.067 0.000 1.250 23 I HN 0.076 nan 8.210 nan 0.000 0.453 24 L N 0.507 121.261 121.223 -0.781 0.000 2.046 24 L HA -0.175 4.167 4.340 0.004 0.000 0.208 24 L C 1.020 177.665 176.870 -0.375 0.000 1.077 24 L CA 1.438 55.978 54.840 -0.499 0.000 0.747 24 L CB -0.487 41.390 42.059 -0.304 0.000 0.896 24 L HN 0.219 nan 8.230 nan 0.000 0.432 25 D N -0.359 119.808 120.400 -0.387 0.000 2.427 25 D HA 0.100 4.742 4.640 0.004 0.000 0.224 25 D C 1.730 177.704 176.300 -0.544 0.000 1.157 25 D CA 0.269 54.071 54.000 -0.330 0.000 0.828 25 D CB 0.587 41.316 40.800 -0.118 0.000 0.974 25 D HN 0.154 nan 8.370 nan 0.000 0.498 26 G N 0.665 108.987 108.800 -0.798 0.000 2.432 26 G HA2 -0.260 3.703 3.960 0.004 0.000 0.219 26 G HA3 -0.260 3.703 3.960 0.004 0.000 0.219 26 G C 1.313 175.497 174.900 -1.193 0.000 1.135 26 G CA 0.489 44.685 45.100 -1.508 0.000 0.767 26 G HN 0.154 nan 8.290 nan 0.000 0.550 27 D N 0.153 120.198 120.400 -0.590 0.000 2.149 27 D HA -0.100 4.542 4.640 0.004 0.000 0.198 27 D C 2.912 179.057 176.300 -0.258 0.000 0.990 27 D CA 1.846 55.656 54.000 -0.316 0.000 0.839 27 D CB -0.327 40.347 40.800 -0.210 0.000 0.948 27 D HN 0.502 nan 8.370 nan 0.000 0.460 28 T N -2.267 112.117 114.554 -0.283 0.000 3.031 28 T HA 0.103 4.456 4.350 0.004 0.000 0.254 28 T C 2.113 176.676 174.700 -0.229 0.000 1.060 28 T CA 0.129 62.108 62.100 -0.202 0.000 1.135 28 T CB -0.290 68.488 68.868 -0.150 0.000 0.896 28 T HN 0.081 nan 8.240 nan 0.000 0.472 29 L N -0.776 120.239 121.223 -0.347 0.000 2.127 29 L HA 0.188 4.530 4.340 0.004 0.000 0.203 29 L C 2.507 179.287 176.870 -0.150 0.000 1.080 29 L CA 0.689 55.331 54.840 -0.329 0.000 0.768 29 L CB -0.556 41.262 42.059 -0.402 0.000 0.924 29 L HN 0.103 nan 8.230 nan 0.000 0.444 30 F N 1.158 121.023 119.950 -0.143 0.000 2.043 30 F HA -0.162 4.367 4.527 0.003 0.000 0.297 30 F C -0.040 175.719 175.800 -0.070 0.000 1.118 30 F CA 1.074 59.016 58.000 -0.096 0.000 1.202 30 F CB -2.751 36.186 39.000 -0.106 0.000 0.965 30 F HN 0.142 nan 8.300 nan 0.000 0.482 31 P HA -0.178 nan 4.420 nan 0.000 0.221 31 P C 1.170 178.483 177.300 0.022 0.000 1.145 31 P CA 1.658 64.788 63.100 0.050 0.000 0.795 31 P CB -0.134 31.572 31.700 0.010 0.000 0.775 32 Q N -0.189 119.604 119.800 -0.010 0.000 2.107 32 Q HA -0.025 4.317 4.340 0.004 0.000 0.195 32 Q C 2.329 178.328 176.000 -0.003 0.000 0.964 32 Q CA 1.395 57.179 55.803 -0.032 0.000 0.833 32 Q CB -0.425 28.249 28.738 -0.107 0.000 0.910 32 Q HN 0.196 nan 8.270 nan 0.000 0.465 33 V N -2.481 117.430 119.914 -0.005 0.000 2.951 33 V HA 0.260 4.382 4.120 0.004 0.000 0.255 33 V C 0.961 177.107 176.094 0.086 0.000 1.088 33 V CA 1.032 63.362 62.300 0.050 0.000 1.109 33 V CB 0.019 31.873 31.823 0.052 0.000 0.724 33 V HN 0.174 nan 8.190 nan 0.000 0.471 34 A N 1.128 124.001 122.820 0.089 0.000 3.297 34 A HA 0.617 4.939 4.320 0.004 0.000 0.304 34 A C -1.030 176.593 177.584 0.065 0.000 0.963 34 A CA -0.664 51.418 52.037 0.076 0.000 0.935 34 A CB 0.162 19.203 19.000 0.067 0.000 1.093 34 A HN 0.401 nan 8.150 nan 0.000 0.480 35 P HA -0.223 nan 4.420 nan 0.000 0.221 35 P C 0.967 178.300 177.300 0.055 0.000 1.145 35 P CA 1.208 64.339 63.100 0.051 0.000 0.795 35 P CB 0.277 32.002 31.700 0.042 0.000 0.775 36 Q N -0.852 118.979 119.800 0.051 0.000 2.311 36 Q HA 0.057 4.399 4.340 0.004 0.000 0.203 36 Q C 2.095 178.133 176.000 0.063 0.000 0.954 36 Q CA 1.211 57.042 55.803 0.048 0.000 0.885 36 Q CB -0.153 28.605 28.738 0.033 0.000 0.963 36 Q HN 0.272 nan 8.270 nan 0.000 0.471 37 A N 0.144 123.009 122.820 0.074 0.000 1.944 37 A HA 0.157 4.479 4.320 0.004 0.000 0.207 37 A C 0.786 178.495 177.584 0.208 0.000 1.265 37 A CA 0.319 52.421 52.037 0.108 0.000 0.712 37 A CB 0.752 19.782 19.000 0.050 0.000 0.915 37 A HN 0.119 nan 8.150 nan 0.000 0.470 38 I N 0.882 121.527 120.570 0.124 0.000 2.436 38 I HA 0.229 4.401 4.170 0.004 0.000 0.289 38 I C 1.054 177.201 176.117 0.051 0.000 1.010 38 I CA 0.090 61.440 61.300 0.084 0.000 1.098 38 I CB 1.435 39.461 38.000 0.044 0.000 1.266 38 I HN 0.326 nan 8.210 nan 0.000 0.434 39 S N 3.867 119.579 115.700 0.020 0.000 2.421 39 S HA 0.127 4.600 4.470 0.004 0.000 0.224 39 S C 0.648 175.241 174.600 -0.011 0.000 1.035 39 S CA 0.410 58.620 58.200 0.016 0.000 0.953 39 S CB 0.151 63.367 63.200 0.027 0.000 0.810 39 S HN 0.774 nan 8.310 nan 0.000 0.497 40 S N -0.675 114.997 115.700 -0.046 0.000 2.578 40 S HA 0.631 5.103 4.470 0.004 0.000 0.272 40 S C -1.568 172.988 174.600 -0.073 0.000 1.145 40 S CA -0.870 57.300 58.200 -0.049 0.000 0.835 40 S CB 1.527 64.701 63.200 -0.044 0.000 1.104 40 S HN 0.340 nan 8.310 nan 0.000 0.458 41 V N 1.510 121.389 119.914 -0.059 0.000 2.483 41 V HA 0.591 4.713 4.120 0.004 0.000 0.297 41 V C -0.610 175.449 176.094 -0.060 0.000 1.027 41 V CA -0.398 61.864 62.300 -0.064 0.000 0.855 41 V CB 1.400 33.190 31.823 -0.055 0.000 0.995 41 V HN 0.952 nan 8.190 nan 0.000 0.424 42 E N 2.915 123.081 120.200 -0.057 0.000 2.176 42 E HA 0.353 4.705 4.350 0.004 0.000 0.267 42 E C -0.742 175.833 176.600 -0.041 0.000 0.893 42 E CA -0.710 55.660 56.400 -0.050 0.000 0.761 42 E CB 1.971 31.638 29.700 -0.054 0.000 1.133 42 E HN 0.682 nan 8.360 nan 0.000 0.409 43 N N 2.797 121.476 118.700 -0.036 0.000 2.497 43 N HA 0.050 4.792 4.740 0.004 0.000 0.268 43 N C 0.321 175.817 175.510 -0.023 0.000 1.171 43 N CA 0.201 53.235 53.050 -0.026 0.000 0.948 43 N CB 0.525 38.997 38.487 -0.025 0.000 1.069 43 N HN 0.456 nan 8.380 nan 0.000 0.460 44 I N 0.060 120.621 120.570 -0.015 0.000 3.790 44 I HA 0.184 4.356 4.170 0.004 0.000 0.305 44 I C 0.407 176.520 176.117 -0.007 0.000 1.253 44 I CA 0.610 61.901 61.300 -0.014 0.000 1.355 44 I CB -0.550 37.445 38.000 -0.009 0.000 1.137 44 I HN 0.477 nan 8.210 nan 0.000 0.435 45 S N -0.743 114.956 115.700 -0.002 0.000 2.565 45 S HA 0.575 5.047 4.470 0.004 0.000 0.274 45 S C -0.440 174.164 174.600 0.007 0.000 1.144 45 S CA 0.222 58.424 58.200 0.002 0.000 0.849 45 S CB 1.301 64.504 63.200 0.005 0.000 1.103 45 S HN 0.710 nan 8.310 nan 0.000 0.455 46 G N 3.078 111.883 108.800 0.008 0.000 2.795 46 G HA2 -0.151 3.811 3.960 0.004 0.000 0.664 46 G HA3 -0.151 3.811 3.960 0.004 0.000 0.664 46 G C -0.193 174.713 174.900 0.011 0.000 1.381 46 G CA 0.292 45.400 45.100 0.013 0.000 0.853 46 G HN 1.634 nan 8.290 nan 0.000 0.545 47 N N -0.306 118.404 118.700 0.017 0.000 2.204 47 N HA 0.489 5.231 4.740 0.004 0.000 0.219 47 N C 1.432 176.953 175.510 0.020 0.000 1.151 47 N CA 1.084 54.143 53.050 0.014 0.000 0.867 47 N CB 1.172 39.667 38.487 0.014 0.000 1.043 47 N HN 2.169 nan 8.380 nan 0.000 0.516 48 G N -1.962 106.855 108.800 0.029 0.000 2.480 48 G HA2 -0.072 3.890 3.960 0.004 0.000 0.193 48 G HA3 -0.072 3.890 3.960 0.004 0.000 0.193 48 G C 0.401 175.346 174.900 0.075 0.000 1.004 48 G CA -0.305 44.819 45.100 0.039 0.000 0.696 48 G HN 0.658 nan 8.290 nan 0.000 0.478 49 G N 0.433 109.278 108.800 0.076 0.000 2.510 49 G HA2 0.615 4.577 3.960 0.004 0.000 0.280 49 G HA3 0.615 4.577 3.960 0.004 0.000 0.280 49 G C -2.524 172.424 174.900 0.079 0.000 1.386 49 G CA -1.036 44.122 45.100 0.096 0.000 1.047 49 G HN 0.156 nan 8.290 nan 0.000 0.527 50 P HA 0.171 nan 4.420 nan 0.000 0.261 50 P C 0.834 178.157 177.300 0.037 0.000 1.173 50 P CA 1.847 64.977 63.100 0.050 0.000 0.760 50 P CB 0.810 32.537 31.700 0.044 0.000 0.783 51 G N 1.697 110.515 108.800 0.029 0.000 2.234 51 G HA2 -0.225 3.737 3.960 0.004 0.000 0.235 51 G HA3 -0.225 3.737 3.960 0.004 0.000 0.235 51 G C 0.396 175.312 174.900 0.027 0.000 0.997 51 G CA -0.029 45.086 45.100 0.024 0.000 0.623 51 G HN 0.586 nan 8.290 nan 0.000 0.514 52 T N 2.827 117.402 114.554 0.034 0.000 2.908 52 T HA 0.443 4.795 4.350 0.004 0.000 0.301 52 T C 0.491 175.210 174.700 0.032 0.000 1.019 52 T CA 0.486 62.605 62.100 0.032 0.000 1.152 52 T CB 0.820 69.711 68.868 0.039 0.000 0.966 52 T HN 0.268 nan 8.240 nan 0.000 0.540 53 I N 3.895 124.479 120.570 0.024 0.000 2.404 53 I HA 0.445 4.617 4.170 0.004 0.000 0.293 53 I C 0.298 176.425 176.117 0.018 0.000 0.992 53 I CA -0.656 60.660 61.300 0.026 0.000 1.149 53 I CB 1.692 39.707 38.000 0.024 0.000 1.315 53 I HN 0.547 nan 8.210 nan 0.000 0.446 54 K N 4.547 124.959 120.400 0.021 0.000 2.385 54 K HA 0.513 4.835 4.320 0.004 0.000 0.248 54 K C -0.697 175.911 176.600 0.014 0.000 0.955 54 K CA -0.959 55.331 56.287 0.004 0.000 0.816 54 K CB 3.078 35.572 32.500 -0.010 0.000 1.250 54 K HN 0.381 nan 8.250 nan 0.000 0.434 55 K N 3.199 123.596 120.400 -0.004 0.000 2.358 55 K HA 0.398 4.720 4.320 0.004 0.000 0.260 55 K C -1.140 175.439 176.600 -0.035 0.000 0.956 55 K CA -0.455 55.838 56.287 0.011 0.000 0.834 55 K CB 0.753 33.235 32.500 -0.029 0.000 1.102 55 K HN 0.524 nan 8.250 nan 0.000 0.431 56 I N 2.899 123.435 120.570 -0.056 0.000 2.354 56 I HA 0.199 4.371 4.170 0.004 0.000 0.292 56 I C -0.317 175.575 176.117 -0.374 0.000 0.989 56 I CA -0.609 60.558 61.300 -0.221 0.000 1.188 56 I CB 2.006 39.839 38.000 -0.278 0.000 1.342 56 I HN 0.510 nan 8.210 nan 0.000 0.457 57 S N 5.493 120.983 115.700 -0.350 0.000 2.509 57 S HA 0.659 5.131 4.470 0.004 0.000 0.297 57 S C -0.673 173.687 174.600 -0.400 0.000 1.118 57 S CA -0.473 57.560 58.200 -0.278 0.000 1.074 57 S CB 1.040 64.192 63.200 -0.080 0.000 1.038 57 S HN 0.238 nan 8.310 nan 0.000 0.498 58 F N 3.083 123.097 119.950 0.106 0.000 2.480 58 F HA 0.465 4.994 4.527 0.003 0.000 0.329 58 F C -1.972 173.862 175.800 0.056 0.000 1.091 58 F CA -2.508 55.536 58.000 0.074 0.000 0.972 58 F CB 0.687 39.738 39.000 0.085 0.000 1.150 58 F HN 0.295 nan 8.300 nan 0.000 0.467 59 P HA -0.044 nan 4.420 nan 0.000 0.267 59 P C -0.470 176.902 177.300 0.120 0.000 1.200 59 P CA -0.094 63.082 63.100 0.127 0.000 0.772 59 P CB 0.696 32.453 31.700 0.095 0.000 0.855 60 E N 0.978 121.229 120.200 0.084 0.000 2.351 60 E HA 0.296 4.648 4.350 0.004 0.000 0.266 60 E C 1.370 177.992 176.600 0.036 0.000 1.031 60 E CA 0.784 57.222 56.400 0.065 0.000 0.911 60 E CB -0.056 29.675 29.700 0.052 0.000 0.986 60 E HN 0.802 nan 8.360 nan 0.000 0.446 61 G N 2.425 111.235 108.800 0.017 0.000 2.977 61 G HA2 -0.167 3.795 3.960 0.004 0.000 0.211 61 G HA3 -0.167 3.795 3.960 0.004 0.000 0.211 61 G C -0.153 174.714 174.900 -0.054 0.000 0.994 61 G CA -0.573 44.518 45.100 -0.015 0.000 0.795 61 G HN 0.327 nan 8.290 nan 0.000 0.518 62 L N 2.031 123.220 121.223 -0.057 0.000 2.439 62 L HA 0.472 4.814 4.340 0.004 0.000 0.259 62 L C -0.052 176.675 176.870 -0.239 0.000 1.129 62 L CA -1.393 53.349 54.840 -0.163 0.000 0.803 62 L CB 0.481 42.432 42.059 -0.180 0.000 1.161 62 L HN -0.036 nan 8.230 nan 0.000 0.462 63 P HA -0.101 nan 4.420 nan 0.000 0.222 63 P C -0.320 176.613 177.300 -0.612 0.000 1.147 63 P CA 1.280 63.995 63.100 -0.642 0.000 0.790 63 P CB 0.185 31.282 31.700 -1.005 0.000 0.780 64 F N -0.596 119.276 119.950 -0.130 0.000 2.561 64 F HA 0.441 4.970 4.527 0.005 0.000 0.321 64 F C 1.693 177.602 175.800 0.181 0.000 1.065 64 F CA -1.512 56.471 58.000 -0.028 0.000 0.934 64 F CB 1.405 40.349 39.000 -0.093 0.000 1.215 64 F HN -0.383 nan 8.300 nan 0.000 0.471 65 K N 0.994 121.652 120.400 0.430 0.000 2.098 65 K HA 0.026 4.348 4.320 0.004 0.000 0.203 65 K C -0.860 176.060 176.600 0.534 0.000 1.051 65 K CA 1.172 57.710 56.287 0.418 0.000 0.957 65 K CB 0.337 33.053 32.500 0.360 0.000 0.738 65 K HN 0.712 nan 8.250 nan 0.000 0.447 66 Y N -2.268 118.235 120.300 0.338 0.000 2.741 66 Y HA 0.436 4.988 4.550 0.002 0.000 0.339 66 Y C -1.548 174.460 175.900 0.179 0.000 1.226 66 Y CA -1.726 56.463 58.100 0.148 0.000 1.072 66 Y CB 1.072 39.540 38.460 0.013 0.000 1.331 66 Y HN -0.193 nan 8.280 nan 0.000 0.453 67 V N -0.753 119.167 119.914 0.009 0.000 3.049 67 V HA 0.706 4.828 4.120 0.004 0.000 0.309 67 V C -1.388 174.781 176.094 0.126 0.000 1.148 67 V CA -1.492 60.765 62.300 -0.071 0.000 0.990 67 V CB 2.154 34.011 31.823 0.056 0.000 1.039 67 V HN 0.865 nan 8.190 nan 0.000 0.430 68 K N 2.084 122.550 120.400 0.110 0.000 2.235 68 K HA 0.634 4.956 4.320 0.004 0.000 0.266 68 K C -1.478 175.174 176.600 0.087 0.000 0.980 68 K CA -0.599 55.766 56.287 0.129 0.000 0.849 68 K CB 1.552 34.142 32.500 0.152 0.000 1.098 68 K HN 0.821 nan 8.250 nan 0.000 0.445 69 D N 1.762 122.214 120.400 0.086 0.000 2.252 69 D HA 0.274 4.916 4.640 0.004 0.000 0.245 69 D C -0.615 175.741 176.300 0.093 0.000 1.009 69 D CA -0.465 53.607 54.000 0.119 0.000 0.870 69 D CB 1.633 42.508 40.800 0.126 0.000 1.251 69 D HN 0.237 nan 8.370 nan 0.000 0.460 70 R N 1.601 122.164 120.500 0.105 0.000 2.494 70 R HA 0.441 4.784 4.340 0.004 0.000 0.305 70 R C -1.296 175.047 176.300 0.072 0.000 0.959 70 R CA -0.657 55.483 56.100 0.067 0.000 0.864 70 R CB 1.244 31.567 30.300 0.039 0.000 1.159 70 R HN 0.193 nan 8.270 nan 0.000 0.446 71 V N 5.396 125.342 119.914 0.054 0.000 2.470 71 V HA 0.040 4.163 4.120 0.004 0.000 0.276 71 V C 0.554 176.645 176.094 -0.005 0.000 1.040 71 V CA 0.196 62.511 62.300 0.026 0.000 1.008 71 V CB 1.272 33.146 31.823 0.085 0.000 0.990 71 V HN 0.824 nan 8.190 nan 0.000 0.477 72 D N 2.976 123.340 120.400 -0.059 0.000 2.323 72 D HA 0.134 4.776 4.640 0.004 0.000 0.218 72 D C 0.684 176.969 176.300 -0.024 0.000 0.973 72 D CA 0.616 54.590 54.000 -0.045 0.000 0.890 72 D CB 1.101 41.857 40.800 -0.073 0.000 1.011 72 D HN 0.703 nan 8.370 nan 0.000 0.499 73 E N 0.002 120.179 120.200 -0.037 0.000 2.378 73 E HA 0.315 4.667 4.350 0.004 0.000 0.283 73 E C -1.949 174.709 176.600 0.098 0.000 0.979 73 E CA -0.379 56.039 56.400 0.029 0.000 0.795 73 E CB 2.524 32.237 29.700 0.022 0.000 1.221 73 E HN -0.307 nan 8.360 nan 0.000 0.428 74 V N 3.538 123.548 119.914 0.160 0.000 2.419 74 V HA 0.247 4.369 4.120 0.004 0.000 0.287 74 V C -0.852 175.326 176.094 0.141 0.000 1.017 74 V CA -0.751 61.685 62.300 0.227 0.000 0.844 74 V CB 1.497 33.428 31.823 0.180 0.000 1.011 74 V HN 0.585 nan 8.190 nan 0.000 0.429 75 D N 2.994 123.479 120.400 0.141 0.000 2.485 75 D HA 0.240 4.882 4.640 0.004 0.000 0.229 75 D C 1.175 177.454 176.300 -0.035 0.000 1.101 75 D CA -0.259 53.781 54.000 0.068 0.000 0.906 75 D CB 0.573 41.393 40.800 0.034 0.000 1.019 75 D HN 0.589 nan 8.370 nan 0.000 0.516 76 H N 1.567 120.679 119.070 0.070 0.000 2.456 76 H HA -0.075 4.483 4.556 0.003 0.000 0.296 76 H C 1.195 176.350 175.328 -0.288 0.000 1.079 76 H CA 1.208 57.258 56.048 0.004 0.000 1.322 76 H CB 0.370 30.214 29.762 0.137 0.000 1.388 76 H HN 0.367 nan 8.280 nan 0.000 0.538 77 T N 1.058 115.526 114.554 -0.144 0.000 2.770 77 T HA -0.064 4.288 4.350 0.004 0.000 0.263 77 T C 1.573 175.942 174.700 -0.552 0.000 1.039 77 T CA 0.858 62.780 62.100 -0.296 0.000 1.142 77 T CB 0.018 68.798 68.868 -0.147 0.000 0.868 77 T HN 0.429 nan 8.240 nan 0.000 0.435 78 N N 0.545 118.994 118.700 -0.418 0.000 2.235 78 N HA 0.146 4.888 4.740 0.004 0.000 0.209 78 N C -0.555 174.751 175.510 -0.340 0.000 1.122 78 N CA -0.054 52.772 53.050 -0.374 0.000 0.845 78 N CB 0.119 38.512 38.487 -0.157 0.000 1.004 78 N HN 0.195 nan 8.380 nan 0.000 0.499 79 F N 0.767 120.450 119.950 -0.445 0.000 2.943 79 F HA -0.257 4.272 4.527 0.003 0.000 0.258 79 F C 0.616 176.266 175.800 -0.249 0.000 0.995 79 F CA 0.510 58.014 58.000 -0.827 0.000 0.896 79 F CB -2.091 36.598 39.000 -0.518 0.000 0.821 79 F HN 0.015 nan 8.300 nan 0.000 0.828 80 K N 0.385 120.822 120.400 0.062 0.000 2.259 80 K HA 0.637 4.959 4.320 0.004 0.000 0.252 80 K C -1.455 175.394 176.600 0.416 0.000 0.936 80 K CA -0.912 55.514 56.287 0.233 0.000 0.810 80 K CB 1.716 34.285 32.500 0.114 0.000 1.143 80 K HN 0.085 nan 8.250 nan 0.000 0.427 81 Y N 2.715 123.171 120.300 0.261 0.000 2.386 81 Y HA 0.414 4.966 4.550 0.004 0.000 0.334 81 Y C -1.717 174.309 175.900 0.210 0.000 1.002 81 Y CA -0.960 57.286 58.100 0.243 0.000 1.068 81 Y CB 1.463 40.082 38.460 0.264 0.000 1.203 81 Y HN 0.688 nan 8.280 nan 0.000 0.443 82 N N 5.226 123.758 118.700 -0.280 0.000 2.314 82 N HA 0.550 5.292 4.740 0.004 0.000 0.294 82 N C -1.862 173.413 175.510 -0.392 0.000 1.029 82 N CA -0.566 52.319 53.050 -0.274 0.000 0.845 82 N CB 1.750 40.156 38.487 -0.136 0.000 1.321 82 N HN 0.546 nan 8.380 nan 0.000 0.481 83 Y N -1.657 118.400 120.300 -0.404 0.000 2.609 83 Y HA 0.786 5.338 4.550 0.003 0.000 0.336 83 Y C -1.361 174.446 175.900 -0.156 0.000 1.129 83 Y CA -1.053 56.864 58.100 -0.306 0.000 1.040 83 Y CB 0.994 39.245 38.460 -0.348 0.000 1.310 83 Y HN 0.304 nan 8.280 nan 0.000 0.460 84 S N 1.155 116.815 115.700 -0.066 0.000 2.536 84 S HA 0.684 5.156 4.470 0.004 0.000 0.298 84 S C -1.269 173.352 174.600 0.035 0.000 1.083 84 S CA -0.894 57.236 58.200 -0.117 0.000 0.995 84 S CB 1.960 65.109 63.200 -0.084 0.000 1.058 84 S HN 0.597 nan 8.310 nan 0.000 0.488 85 V N 3.614 123.516 119.914 -0.020 0.000 2.364 85 V HA 0.328 4.450 4.120 0.004 0.000 0.272 85 V C 0.682 176.768 176.094 -0.014 0.000 1.036 85 V CA -0.272 62.043 62.300 0.026 0.000 0.880 85 V CB 0.520 32.342 31.823 -0.000 0.000 0.991 85 V HN 0.913 nan 8.190 nan 0.000 0.460 86 I N 1.099 121.673 120.570 0.006 0.000 4.327 86 I HA 0.581 4.753 4.170 0.004 0.000 0.331 86 I C 0.461 176.575 176.117 -0.004 0.000 1.348 86 I CA 0.180 61.481 61.300 0.001 0.000 1.152 86 I CB 0.612 38.622 38.000 0.018 0.000 1.151 86 I HN 0.592 nan 8.210 nan 0.000 0.410 87 E N 1.068 121.257 120.200 -0.018 0.000 2.390 87 E HA 0.506 4.858 4.350 0.004 0.000 0.280 87 E C -0.211 176.288 176.600 -0.168 0.000 0.992 87 E CA -0.146 56.235 56.400 -0.032 0.000 0.790 87 E CB 2.103 31.845 29.700 0.069 0.000 1.248 87 E HN 0.346 nan 8.360 nan 0.000 0.447 88 G N 1.160 109.794 108.800 -0.277 0.000 2.796 88 G HA2 0.117 4.079 3.960 0.004 0.000 0.226 88 G HA3 0.117 4.079 3.960 0.004 0.000 0.226 88 G C 0.706 175.284 174.900 -0.537 0.000 1.381 88 G CA 0.073 44.815 45.100 -0.596 0.000 0.867 88 G HN 1.640 nan 8.290 nan 0.000 0.552 89 G N -0.628 107.754 108.800 -0.697 0.000 2.622 89 G HA2 -0.115 3.848 3.960 0.004 0.000 0.307 89 G HA3 -0.115 3.848 3.960 0.004 0.000 0.307 89 G C -0.178 173.918 174.900 -1.341 0.000 1.226 89 G CA 1.745 46.009 45.100 -1.393 0.000 0.997 89 G HN 1.602 nan 8.290 nan 0.000 0.551 90 P HA 0.242 nan 4.420 nan 0.000 0.245 90 P C 0.698 177.884 177.300 -0.191 0.000 1.206 90 P CA 0.151 63.024 63.100 -0.377 0.000 0.781 90 P CB 0.100 31.717 31.700 -0.138 0.000 0.994 91 I N 1.298 121.735 120.570 -0.223 0.000 2.587 91 I HA 0.375 4.547 4.170 0.004 0.000 0.284 91 I C 1.278 177.332 176.117 -0.105 0.000 1.134 91 I CA 0.671 61.894 61.300 -0.127 0.000 1.410 91 I CB -0.709 37.218 38.000 -0.121 0.000 1.392 91 I HN 0.097 nan 8.210 nan 0.000 0.545 92 G N 5.198 113.956 108.800 -0.070 0.000 2.350 92 G HA2 0.233 4.195 3.960 0.004 0.000 0.305 92 G HA3 0.233 4.195 3.960 0.004 0.000 0.305 92 G C 0.054 174.919 174.900 -0.058 0.000 1.479 92 G CA 0.008 45.074 45.100 -0.057 0.000 0.949 92 G HN 0.701 nan 8.290 nan 0.000 0.651 93 D N -1.323 119.043 120.400 -0.057 0.000 4.522 93 D HA -0.423 4.220 4.640 0.004 0.000 0.302 93 D C 1.443 177.675 176.300 -0.113 0.000 0.484 93 D CA 3.899 57.852 54.000 -0.078 0.000 1.355 93 D CB -1.646 39.106 40.800 -0.080 0.000 0.790 93 D HN 1.752 nan 8.370 nan 0.000 0.336 94 T N -2.290 112.182 114.554 -0.137 0.000 3.054 94 T HA 0.448 4.800 4.350 0.004 0.000 0.255 94 T C 0.659 175.303 174.700 -0.092 0.000 1.035 94 T CA -0.059 61.942 62.100 -0.166 0.000 0.941 94 T CB 0.306 68.989 68.868 -0.309 0.000 1.026 94 T HN 0.352 nan 8.240 nan 0.000 0.533 95 L N 1.762 122.948 121.223 -0.062 0.000 2.298 95 L HA 0.522 4.864 4.340 0.004 0.000 0.284 95 L C 0.993 177.832 176.870 -0.051 0.000 1.013 95 L CA -0.351 54.477 54.840 -0.021 0.000 0.824 95 L CB 1.550 43.637 42.059 0.047 0.000 1.221 95 L HN 0.004 nan 8.230 nan 0.000 0.418 96 E N 4.123 124.267 120.200 -0.094 0.000 2.086 96 E HA -0.005 4.347 4.350 0.004 0.000 0.190 96 E C -0.357 176.250 176.600 0.013 0.000 0.975 96 E CA 0.782 57.152 56.400 -0.051 0.000 0.813 96 E CB 0.511 30.166 29.700 -0.075 0.000 0.768 96 E HN 0.765 nan 8.360 nan 0.000 0.457 97 K N -1.111 119.312 120.400 0.038 0.000 2.711 97 K HA 0.392 4.714 4.320 0.004 0.000 0.294 97 K C -1.308 175.266 176.600 -0.044 0.000 1.037 97 K CA -0.673 55.617 56.287 0.004 0.000 0.858 97 K CB 0.639 33.151 32.500 0.019 0.000 1.521 97 K HN -0.112 nan 8.250 nan 0.000 0.386 98 I N 1.794 122.279 120.570 -0.142 0.000 2.439 98 I HA 0.251 4.423 4.170 0.004 0.000 0.285 98 I C -0.906 175.043 176.117 -0.279 0.000 1.021 98 I CA -0.855 60.259 61.300 -0.311 0.000 1.091 98 I CB 2.221 39.949 38.000 -0.453 0.000 1.242 98 I HN 0.578 nan 8.210 nan 0.000 0.439 99 S N 5.192 120.735 115.700 -0.262 0.000 2.480 99 S HA 0.507 4.979 4.470 0.004 0.000 0.286 99 S C -0.535 173.869 174.600 -0.327 0.000 1.180 99 S CA -0.753 57.287 58.200 -0.266 0.000 1.075 99 S CB 0.915 64.012 63.200 -0.171 0.000 0.996 99 S HN 0.590 nan 8.310 nan 0.000 0.487 100 N N 1.355 119.763 118.700 -0.486 0.000 2.240 100 N HA 0.502 5.244 4.740 0.004 0.000 0.302 100 N C -1.208 174.113 175.510 -0.316 0.000 1.106 100 N CA -0.823 51.956 53.050 -0.451 0.000 0.778 100 N CB 1.938 39.984 38.487 -0.733 0.000 1.431 100 N HN 0.648 nan 8.380 nan 0.000 0.479 101 E N 1.907 122.042 120.200 -0.108 0.000 2.256 101 E HA 0.486 4.838 4.350 0.004 0.000 0.268 101 E C -1.524 175.149 176.600 0.122 0.000 0.877 101 E CA -0.532 55.870 56.400 0.004 0.000 0.757 101 E CB 1.353 31.056 29.700 0.006 0.000 1.183 101 E HN 0.456 nan 8.360 nan 0.000 0.418 102 I N 4.096 124.806 120.570 0.233 0.000 2.436 102 I HA 0.372 4.544 4.170 0.004 0.000 0.289 102 I C -0.534 175.759 176.117 0.294 0.000 1.010 102 I CA -0.737 60.744 61.300 0.302 0.000 1.098 102 I CB 1.862 40.130 38.000 0.447 0.000 1.266 102 I HN 0.337 nan 8.210 nan 0.000 0.434 103 K N 7.540 128.078 120.400 0.230 0.000 2.426 103 K HA 0.621 4.943 4.320 0.004 0.000 0.254 103 K C -1.459 175.260 176.600 0.199 0.000 0.936 103 K CA -0.536 55.875 56.287 0.208 0.000 0.801 103 K CB 1.732 34.315 32.500 0.139 0.000 1.139 103 K HN 0.563 nan 8.250 nan 0.000 0.424 104 I N 4.610 125.318 120.570 0.229 0.000 2.321 104 I HA 0.286 4.458 4.170 0.004 0.000 0.291 104 I C -0.604 175.617 176.117 0.173 0.000 0.998 104 I CA -1.100 60.302 61.300 0.170 0.000 1.227 104 I CB 1.779 39.865 38.000 0.143 0.000 1.368 104 I HN 0.258 nan 8.210 nan 0.000 0.466 105 V N 5.329 125.313 119.914 0.116 0.000 2.604 105 V HA 0.578 4.701 4.120 0.004 0.000 0.305 105 V C 0.353 176.495 176.094 0.080 0.000 1.043 105 V CA -0.750 61.620 62.300 0.117 0.000 0.888 105 V CB 1.856 33.731 31.823 0.087 0.000 0.995 105 V HN 0.838 nan 8.190 nan 0.000 0.429 106 A N 3.036 125.913 122.820 0.094 0.000 2.388 106 A HA 0.696 5.018 4.320 0.004 0.000 0.257 106 A C 0.503 178.115 177.584 0.046 0.000 1.095 106 A CA 0.108 52.183 52.037 0.063 0.000 0.791 106 A CB 0.381 19.432 19.000 0.085 0.000 1.029 106 A HN 1.038 nan 8.150 nan 0.000 0.489 107 T N -0.864 113.709 114.554 0.031 0.000 2.950 107 T HA 0.562 4.914 4.350 0.004 0.000 0.288 107 T C 1.282 175.996 174.700 0.023 0.000 1.035 107 T CA -0.042 62.073 62.100 0.025 0.000 1.028 107 T CB 1.420 70.298 68.868 0.018 0.000 1.109 107 T HN 0.930 nan 8.240 nan 0.000 0.514 108 G N 0.754 109.566 108.800 0.020 0.000 2.432 108 G HA2 -0.175 3.787 3.960 0.004 0.000 0.219 108 G HA3 -0.175 3.787 3.960 0.004 0.000 0.219 108 G C 1.060 175.969 174.900 0.015 0.000 1.135 108 G CA 0.942 46.053 45.100 0.018 0.000 0.767 108 G HN 0.942 nan 8.290 nan 0.000 0.550 109 D N -0.366 120.042 120.400 0.013 0.000 2.363 109 D HA 0.191 4.833 4.640 0.004 0.000 0.226 109 D C 1.687 177.993 176.300 0.010 0.000 1.020 109 D CA 0.811 54.818 54.000 0.010 0.000 0.892 109 D CB -0.491 40.314 40.800 0.007 0.000 0.900 109 D HN 0.526 nan 8.370 nan 0.000 0.531 110 G N -1.004 107.804 108.800 0.013 0.000 2.194 110 G HA2 -0.172 3.790 3.960 0.004 0.000 0.236 110 G HA3 -0.172 3.790 3.960 0.004 0.000 0.236 110 G C 0.663 175.567 174.900 0.007 0.000 0.987 110 G CA 0.145 45.252 45.100 0.013 0.000 0.635 110 G HN 0.798 nan 8.290 nan 0.000 0.520 111 G N -0.274 108.529 108.800 0.004 0.000 2.630 111 G HA2 0.844 4.806 3.960 0.004 0.000 0.223 111 G HA3 0.844 4.806 3.960 0.004 0.000 0.223 111 G C 0.307 175.204 174.900 -0.005 0.000 1.434 111 G CA 0.907 46.005 45.100 -0.004 0.000 1.057 111 G HN 1.827 nan 8.290 nan 0.000 0.570 112 S N -2.014 113.679 115.700 -0.012 0.000 2.625 112 S HA 0.702 5.174 4.470 0.004 0.000 0.271 112 S C -1.456 173.141 174.600 -0.005 0.000 1.161 112 S CA -0.791 57.404 58.200 -0.008 0.000 0.820 112 S CB 1.978 65.160 63.200 -0.029 0.000 1.137 112 S HN 0.463 nan 8.310 nan 0.000 0.470 113 I N 1.229 121.806 120.570 0.012 0.000 2.582 113 I HA 0.490 4.662 4.170 0.004 0.000 0.292 113 I C -1.483 174.655 176.117 0.035 0.000 1.066 113 I CA -0.856 60.455 61.300 0.019 0.000 1.053 113 I CB 1.738 39.756 38.000 0.030 0.000 1.241 113 I HN 0.647 nan 8.210 nan 0.000 0.421 114 L N 6.029 127.272 121.223 0.033 0.000 2.280 114 L HA 0.388 4.730 4.340 0.004 0.000 0.287 114 L C 0.189 177.110 176.870 0.084 0.000 1.023 114 L CA -0.250 54.631 54.840 0.068 0.000 0.819 114 L CB 0.808 42.897 42.059 0.050 0.000 1.212 114 L HN 0.330 nan 8.230 nan 0.000 0.420 115 K N 5.115 125.577 120.400 0.102 0.000 2.262 115 K HA 0.587 4.910 4.320 0.004 0.000 0.282 115 K C -0.787 175.884 176.600 0.118 0.000 1.066 115 K CA -0.195 56.149 56.287 0.095 0.000 0.901 115 K CB 1.191 33.742 32.500 0.084 0.000 1.089 115 K HN 0.450 nan 8.250 nan 0.000 0.476 116 I N 1.316 121.955 120.570 0.115 0.000 2.474 116 I HA 0.210 4.382 4.170 0.004 0.000 0.294 116 I C -0.182 176.001 176.117 0.110 0.000 1.005 116 I CA -0.614 60.764 61.300 0.130 0.000 1.113 116 I CB 2.032 40.120 38.000 0.148 0.000 1.289 116 I HN 0.439 nan 8.210 nan 0.000 0.436 117 S N 5.534 121.289 115.700 0.091 0.000 2.594 117 S HA 0.516 4.988 4.470 0.004 0.000 0.296 117 S C -1.192 173.434 174.600 0.043 0.000 1.124 117 S CA -0.758 57.486 58.200 0.073 0.000 1.011 117 S CB 0.870 64.095 63.200 0.042 0.000 1.016 117 S HN 0.579 nan 8.310 nan 0.000 0.485 118 N N 3.667 122.425 118.700 0.096 0.000 2.399 118 N HA 0.297 5.039 4.740 0.004 0.000 0.280 118 N C -1.212 174.353 175.510 0.092 0.000 1.008 118 N CA -0.557 52.515 53.050 0.037 0.000 0.894 118 N CB 1.822 40.391 38.487 0.135 0.000 1.273 118 N HN 0.597 nan 8.380 nan 0.000 0.486 119 K N 2.770 123.132 120.400 -0.063 0.000 2.339 119 K HA 0.310 4.632 4.320 0.004 0.000 0.264 119 K C -1.234 175.348 176.600 -0.030 0.000 0.986 119 K CA -0.474 55.828 56.287 0.026 0.000 0.866 119 K CB 0.590 33.073 32.500 -0.029 0.000 1.103 119 K HN 0.324 nan 8.250 nan 0.000 0.441 120 Y N 2.698 123.107 120.300 0.182 0.000 2.326 120 Y HA 0.160 4.712 4.550 0.003 0.000 0.337 120 Y C 0.165 176.207 175.900 0.236 0.000 1.023 120 Y CA -0.584 57.645 58.100 0.214 0.000 1.143 120 Y CB 1.003 39.642 38.460 0.299 0.000 1.183 120 Y HN 0.511 nan 8.280 nan 0.000 0.485 121 H N 3.302 122.478 119.070 0.178 0.000 2.597 121 H HA 0.370 4.928 4.556 0.003 0.000 0.303 121 H C -0.533 174.891 175.328 0.160 0.000 1.057 121 H CA -0.554 55.563 56.048 0.114 0.000 1.261 121 H CB 0.720 30.504 29.762 0.036 0.000 1.397 121 H HN 0.828 nan 8.280 nan 0.000 0.461 122 T N 1.600 116.205 114.554 0.084 0.000 2.949 122 T HA 0.244 4.597 4.350 0.004 0.000 0.287 122 T C -0.117 174.536 174.700 -0.078 0.000 1.034 122 T CA -1.245 60.869 62.100 0.023 0.000 1.018 122 T CB 2.142 71.184 68.868 0.291 0.000 1.135 122 T HN 0.585 nan 8.240 nan 0.000 0.532 123 K N 0.620 121.014 120.400 -0.011 0.000 2.322 123 K HA 0.449 4.772 4.320 0.004 0.000 0.283 123 K C 1.346 178.067 176.600 0.203 0.000 1.042 123 K CA 0.515 56.833 56.287 0.052 0.000 0.958 123 K CB -0.311 32.210 32.500 0.034 0.000 0.984 123 K HN 1.022 nan 8.250 nan 0.000 0.473 124 G N 4.205 113.094 108.800 0.148 0.000 2.685 124 G HA2 -0.359 3.603 3.960 0.004 0.000 0.329 124 G HA3 -0.359 3.603 3.960 0.004 0.000 0.329 124 G C 0.301 175.280 174.900 0.131 0.000 1.271 124 G CA 0.672 45.846 45.100 0.125 0.000 1.003 124 G HN 0.845 nan 8.290 nan 0.000 0.549 125 D N 1.116 121.552 120.400 0.060 0.000 2.340 125 D HA 0.123 4.765 4.640 0.004 0.000 0.217 125 D C 0.621 176.954 176.300 0.055 0.000 1.081 125 D CA 0.015 54.058 54.000 0.070 0.000 0.842 125 D CB -0.171 40.623 40.800 -0.009 0.000 0.934 125 D HN 0.458 nan 8.370 nan 0.000 0.511 126 H N 1.481 120.624 119.070 0.122 0.000 2.928 126 H HA 0.130 4.689 4.556 0.004 0.000 0.338 126 H C 0.606 175.971 175.328 0.063 0.000 1.047 126 H CA 0.805 56.893 56.048 0.067 0.000 1.435 126 H CB 1.093 30.881 29.762 0.043 0.000 1.428 126 H HN 0.100 nan 8.280 nan 0.000 0.590 127 E N 1.035 121.244 120.200 0.015 0.000 2.264 127 E HA 0.353 4.705 4.350 0.004 0.000 0.260 127 E C -0.346 176.138 176.600 -0.193 0.000 0.961 127 E CA -1.115 55.116 56.400 -0.281 0.000 0.834 127 E CB 2.268 31.734 29.700 -0.390 0.000 1.230 127 E HN 0.396 nan 8.360 nan 0.000 0.412 128 V N -1.290 118.436 119.914 -0.313 0.000 2.617 128 V HA 0.452 4.574 4.120 0.004 0.000 0.298 128 V C -0.292 175.625 176.094 -0.295 0.000 1.048 128 V CA -0.931 61.202 62.300 -0.278 0.000 0.964 128 V CB 1.079 32.629 31.823 -0.454 0.000 1.004 128 V HN 0.505 nan 8.190 nan 0.000 0.466 129 K N 2.599 122.866 120.400 -0.222 0.000 2.258 129 K HA 0.531 4.854 4.320 0.004 0.000 0.264 129 K C 1.339 177.790 176.600 -0.249 0.000 1.007 129 K CA 0.204 56.376 56.287 -0.191 0.000 0.941 129 K CB 1.142 33.569 32.500 -0.122 0.000 0.966 129 K HN 0.877 nan 8.250 nan 0.000 0.480 130 A N 2.313 125.006 122.820 -0.212 0.000 1.933 130 A HA -0.168 4.154 4.320 0.004 0.000 0.218 130 A C 1.713 179.189 177.584 -0.180 0.000 1.175 130 A CA 1.276 53.178 52.037 -0.224 0.000 0.628 130 A CB -0.269 18.636 19.000 -0.158 0.000 0.814 130 A HN 0.770 nan 8.150 nan 0.000 0.444 131 E N -0.386 119.735 120.200 -0.132 0.000 2.077 131 E HA -0.245 4.107 4.350 0.004 0.000 0.193 131 E C 2.148 178.694 176.600 -0.090 0.000 0.989 131 E CA 1.666 58.007 56.400 -0.099 0.000 0.800 131 E CB -0.334 29.317 29.700 -0.082 0.000 0.746 131 E HN 0.771 nan 8.360 nan 0.000 0.452 132 Q N 1.006 120.746 119.800 -0.100 0.000 2.124 132 Q HA -0.100 4.243 4.340 0.004 0.000 0.202 132 Q C 2.087 178.058 176.000 -0.048 0.000 0.977 132 Q CA 1.389 57.164 55.803 -0.047 0.000 0.850 132 Q CB -0.369 28.337 28.738 -0.054 0.000 0.901 132 Q HN 0.106 nan 8.270 nan 0.000 0.429 133 V N 0.716 120.524 119.914 -0.176 0.000 2.379 133 V HA -0.183 3.939 4.120 0.004 0.000 0.245 133 V C 2.398 178.454 176.094 -0.063 0.000 1.044 133 V CA 2.011 64.212 62.300 -0.165 0.000 1.036 133 V CB -0.612 30.942 31.823 -0.448 0.000 0.664 133 V HN 0.445 nan 8.190 nan 0.000 0.453 134 K N 0.472 120.823 120.400 -0.083 0.000 2.026 134 K HA -0.165 4.158 4.320 0.004 0.000 0.208 134 K C 2.224 178.814 176.600 -0.017 0.000 1.048 134 K CA 1.567 57.826 56.287 -0.045 0.000 0.929 134 K CB -0.377 32.089 32.500 -0.058 0.000 0.713 134 K HN 0.389 nan 8.250 nan 0.000 0.439 135 A N 0.591 123.398 122.820 -0.022 0.000 1.948 135 A HA -0.206 4.117 4.320 0.004 0.000 0.220 135 A C 2.198 179.795 177.584 0.021 0.000 1.177 135 A CA 2.272 54.300 52.037 -0.015 0.000 0.636 135 A CB -0.949 18.034 19.000 -0.029 0.000 0.815 135 A HN 0.476 nan 8.150 nan 0.000 0.449 136 S N -0.459 115.276 115.700 0.059 0.000 2.356 136 S HA -0.187 4.285 4.470 0.004 0.000 0.223 136 S C 2.031 176.685 174.600 0.091 0.000 1.032 136 S CA 1.774 60.034 58.200 0.100 0.000 1.005 136 S CB -0.308 62.988 63.200 0.160 0.000 0.867 136 S HN 0.639 nan 8.310 nan 0.000 0.449 137 K N 0.632 121.077 120.400 0.075 0.000 2.097 137 K HA -0.055 4.267 4.320 0.004 0.000 0.205 137 K C 2.193 178.825 176.600 0.052 0.000 1.050 137 K CA 1.403 57.733 56.287 0.072 0.000 0.938 137 K CB -0.194 32.341 32.500 0.057 0.000 0.718 137 K HN 0.533 nan 8.250 nan 0.000 0.442 138 E N 0.846 121.064 120.200 0.030 0.000 2.106 138 E HA -0.178 4.174 4.350 0.004 0.000 0.192 138 E C 2.039 178.650 176.600 0.019 0.000 0.984 138 E CA 1.026 57.436 56.400 0.016 0.000 0.806 138 E CB -0.092 29.606 29.700 -0.003 0.000 0.750 138 E HN 0.261 nan 8.360 nan 0.000 0.458 139 M N 0.616 120.230 119.600 0.023 0.000 2.132 139 M HA -0.079 4.403 4.480 0.004 0.000 0.263 139 M C 2.183 178.504 176.300 0.035 0.000 1.065 139 M CA 2.005 57.316 55.300 0.017 0.000 1.122 139 M CB -0.216 32.397 32.600 0.022 0.000 1.365 139 M HN 0.108 nan 8.290 nan 0.000 0.411 140 G N 0.037 108.883 108.800 0.076 0.000 2.446 140 G HA2 -0.230 3.732 3.960 0.004 0.000 0.217 140 G HA3 -0.230 3.732 3.960 0.004 0.000 0.217 140 G C 1.401 176.367 174.900 0.110 0.000 1.168 140 G CA 0.961 46.143 45.100 0.136 0.000 0.771 140 G HN 0.457 nan 8.290 nan 0.000 0.551 141 E N 0.216 120.451 120.200 0.058 0.000 2.051 141 E HA -0.099 4.253 4.350 0.004 0.000 0.192 141 E C 2.841 179.453 176.600 0.021 0.000 0.991 141 E CA 1.406 57.820 56.400 0.023 0.000 0.799 141 E CB -0.729 28.980 29.700 0.016 0.000 0.748 141 E HN 0.330 nan 8.360 nan 0.000 0.449 142 T N 1.988 116.557 114.554 0.024 0.000 2.684 142 T HA -0.130 4.222 4.350 0.004 0.000 0.267 142 T C 2.122 176.845 174.700 0.038 0.000 1.036 142 T CA 0.991 63.104 62.100 0.022 0.000 1.148 142 T CB -0.238 68.635 68.868 0.010 0.000 0.863 142 T HN 0.093 nan 8.240 nan 0.000 0.436 143 L N 0.287 121.534 121.223 0.040 0.000 2.027 143 L HA -0.045 4.297 4.340 0.004 0.000 0.206 143 L C 2.475 179.506 176.870 0.268 0.000 1.074 143 L CA 0.784 55.671 54.840 0.077 0.000 0.745 143 L CB -0.616 41.361 42.059 -0.137 0.000 0.898 143 L HN 0.229 nan 8.230 nan 0.000 0.433 144 L N -0.143 121.171 121.223 0.152 0.000 2.042 144 L HA -0.193 4.149 4.340 0.004 0.000 0.210 144 L C 2.807 179.647 176.870 -0.051 0.000 1.076 144 L CA 1.722 56.455 54.840 -0.179 0.000 0.749 144 L CB -0.589 41.233 42.059 -0.394 0.000 0.893 144 L HN 0.111 nan 8.230 nan 0.000 0.432 145 R N 0.033 120.532 120.500 -0.003 0.000 2.081 145 R HA -0.049 4.293 4.340 0.004 0.000 0.235 145 R C 2.220 178.560 176.300 0.067 0.000 1.131 145 R CA 1.349 57.460 56.100 0.018 0.000 0.960 145 R CB -1.268 29.043 30.300 0.019 0.000 0.856 145 R HN 0.561 nan 8.270 nan 0.000 0.436 146 A N 0.786 123.667 122.820 0.101 0.000 1.877 146 A HA -0.105 4.217 4.320 0.004 0.000 0.216 146 A C 2.505 180.201 177.584 0.186 0.000 1.186 146 A CA 1.568 53.688 52.037 0.137 0.000 0.620 146 A CB -0.641 18.444 19.000 0.141 0.000 0.822 146 A HN 0.098 nan 8.150 nan 0.000 0.443 147 V N -0.091 119.953 119.914 0.218 0.000 2.343 147 V HA -0.265 3.857 4.120 0.004 0.000 0.247 147 V C 2.494 178.703 176.094 0.192 0.000 1.051 147 V CA 2.323 64.763 62.300 0.233 0.000 1.036 147 V CB -0.706 31.304 31.823 0.312 0.000 0.654 147 V HN 0.723 nan 8.190 nan 0.000 0.451 148 E N -0.270 119.994 120.200 0.105 0.000 2.077 148 E HA -0.233 4.119 4.350 0.004 0.000 0.193 148 E C 2.453 179.107 176.600 0.091 0.000 0.989 148 E CA 1.473 57.910 56.400 0.061 0.000 0.800 148 E CB -0.177 29.525 29.700 0.004 0.000 0.746 148 E HN 0.525 nan 8.360 nan 0.000 0.452 149 S N -0.784 114.984 115.700 0.113 0.000 2.368 149 S HA -0.202 4.270 4.470 0.004 0.000 0.224 149 S C 1.858 176.556 174.600 0.163 0.000 1.029 149 S CA 1.187 59.454 58.200 0.111 0.000 0.988 149 S CB -0.421 62.845 63.200 0.110 0.000 0.838 149 S HN 0.503 nan 8.310 nan 0.000 0.462 150 Y N 1.982 122.356 120.300 0.124 0.000 2.181 150 Y HA -0.040 4.512 4.550 0.004 0.000 0.288 150 Y C 1.852 177.914 175.900 0.269 0.000 1.146 150 Y CA 1.713 59.941 58.100 0.213 0.000 1.164 150 Y CB -0.392 38.159 38.460 0.152 0.000 0.982 150 Y HN 0.255 nan 8.280 nan 0.000 0.515 151 L N -0.543 120.775 121.223 0.158 0.000 2.093 151 L HA -0.221 4.121 4.340 0.004 0.000 0.208 151 L C 2.327 179.198 176.870 0.002 0.000 1.085 151 L CA 1.103 55.985 54.840 0.070 0.000 0.755 151 L CB -0.598 41.528 42.059 0.111 0.000 0.904 151 L HN 0.275 nan 8.230 nan 0.000 0.435 152 L N -0.418 120.806 121.223 0.003 0.000 2.291 152 L HA -0.087 4.256 4.340 0.004 0.000 0.214 152 L C 2.586 179.401 176.870 -0.091 0.000 1.120 152 L CA 0.743 55.566 54.840 -0.028 0.000 0.799 152 L CB -0.541 41.512 42.059 -0.011 0.000 0.925 152 L HN 0.216 nan 8.230 nan 0.000 0.446 153 A N -1.434 121.295 122.820 -0.151 0.000 2.178 153 A HA 0.003 4.325 4.320 0.004 0.000 0.211 153 A C 0.072 177.253 177.584 -0.672 0.000 1.157 153 A CA 0.376 52.202 52.037 -0.352 0.000 0.780 153 A CB -0.347 18.444 19.000 -0.349 0.000 0.828 153 A HN 0.460 nan 8.150 nan 0.000 0.476 154 H N -0.856 118.065 119.070 -0.248 0.000 2.607 154 H HA 0.245 4.803 4.556 0.004 0.000 0.248 154 H C 1.060 176.302 175.328 -0.143 0.000 1.355 154 H CA 0.140 56.043 56.048 -0.242 0.000 1.524 154 H CB 0.981 30.474 29.762 -0.448 0.000 1.563 154 H HN 0.296 nan 8.280 nan 0.000 0.509 155 S N 0.486 116.167 115.700 -0.031 0.000 2.469 155 S HA -0.194 4.278 4.470 0.004 0.000 0.238 155 S C 1.433 176.044 174.600 0.018 0.000 0.998 155 S CA 1.271 59.468 58.200 -0.005 0.000 0.957 155 S CB 0.072 63.261 63.200 -0.018 0.000 0.764 155 S HN 0.696 nan 8.310 nan 0.000 0.514 156 D N 1.516 121.928 120.400 0.019 0.000 2.339 156 D HA 0.276 4.919 4.640 0.004 0.000 0.217 156 D C 0.527 176.831 176.300 0.007 0.000 1.050 156 D CA 0.201 54.208 54.000 0.013 0.000 0.856 156 D CB -0.168 40.635 40.800 0.005 0.000 0.922 156 D HN 0.494 nan 8.370 nan 0.000 0.518 157 A N 0.316 123.156 122.820 0.034 0.000 2.328 157 A HA 0.407 4.729 4.320 0.004 0.000 0.284 157 A C -0.646 177.020 177.584 0.137 0.000 1.160 157 A CA -0.525 51.525 52.037 0.021 0.000 0.818 157 A CB -0.231 18.838 19.000 0.116 0.000 1.087 157 A HN 0.200 nan 8.150 nan 0.000 0.504 158 Y N 0.311 120.639 120.300 0.046 0.000 3.305 158 Y HA -0.274 4.278 4.550 0.003 0.000 0.209 158 Y C 0.448 176.371 175.900 0.038 0.000 1.354 158 Y CA 1.398 59.524 58.100 0.043 0.000 1.392 158 Y CB -2.126 36.365 38.460 0.053 0.000 1.446 158 Y HN 1.212 nan 8.280 nan 0.000 0.553 159 N N 0.000 118.750 118.700 0.083 0.000 1.763 159 N HA 0.000 4.742 4.740 0.004 0.000 0.220 159 N CA 0.000 53.092 53.050 0.070 0.000 0.885 159 N CB 0.000 38.530 38.487 0.072 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667