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 2w29_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVATE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.002 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 4 A CB 0.000 19.000 19.000 0.000 0.000 0.831 5 L N 3.764 124.985 121.223 -0.004 0.000 2.388 5 L HA 0.345 4.685 4.340 -0.001 0.000 0.267 5 L C -0.278 176.589 176.870 -0.004 0.000 0.995 5 L CA -0.598 54.239 54.840 -0.004 0.000 0.864 5 L CB 1.452 43.505 42.059 -0.009 0.000 1.216 5 L HN 0.964 nan 8.230 nan 0.000 0.430 6 D N 0.369 120.768 120.400 -0.001 0.000 2.414 6 D HA 0.028 4.667 4.640 -0.001 0.000 0.259 6 D C 0.582 176.881 176.300 -0.001 0.000 1.269 6 D CA -0.404 53.596 54.000 -0.001 0.000 1.028 6 D CB 1.008 41.808 40.800 0.001 0.000 1.093 6 D HN 0.243 nan 8.370 nan 0.000 0.545 7 D N -0.902 119.498 120.400 -0.000 0.000 2.178 7 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 7 D C 1.955 178.257 176.300 0.002 0.000 0.980 7 D CA 0.762 54.762 54.000 -0.000 0.000 0.842 7 D CB -0.055 40.745 40.800 0.001 0.000 0.948 7 D HN 0.327 nan 8.370 nan 0.000 0.472 8 I N 1.039 121.612 120.570 0.003 0.000 2.163 8 I HA -0.187 3.983 4.170 -0.001 0.000 0.240 8 I C 1.744 177.866 176.117 0.007 0.000 1.081 8 I CA 1.189 62.492 61.300 0.006 0.000 1.353 8 I CB -0.972 37.032 38.000 0.007 0.000 1.054 8 I HN -0.041 nan 8.210 nan 0.000 0.407 9 D N 0.891 121.295 120.400 0.006 0.000 2.123 9 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 9 D C 2.356 178.659 176.300 0.005 0.000 0.992 9 D CA 1.182 55.186 54.000 0.007 0.000 0.833 9 D CB -0.191 40.611 40.800 0.004 0.000 0.954 9 D HN 0.236 nan 8.370 nan 0.000 0.455 10 R N 0.087 120.586 120.500 -0.001 0.000 2.094 10 R HA -0.110 4.230 4.340 -0.001 0.000 0.239 10 R C 2.581 178.880 176.300 -0.000 0.000 1.137 10 R CA 1.026 57.122 56.100 -0.006 0.000 0.943 10 R CB -0.367 29.927 30.300 -0.011 0.000 0.850 10 R HN 0.229 nan 8.270 nan 0.000 0.433 11 I N 0.757 121.329 120.570 0.004 0.000 2.194 11 I HA -0.348 3.822 4.170 -0.001 0.000 0.246 11 I C 2.130 178.257 176.117 0.016 0.000 1.093 11 I CA 1.421 62.727 61.300 0.010 0.000 1.355 11 I CB -0.354 37.652 38.000 0.010 0.000 1.046 11 I HN 0.197 nan 8.210 nan 0.000 0.413 12 L N 0.239 121.474 121.223 0.019 0.000 2.056 12 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 12 L C 2.742 179.635 176.870 0.037 0.000 1.078 12 L CA 1.322 56.180 54.840 0.029 0.000 0.749 12 L CB -0.852 41.226 42.059 0.032 0.000 0.901 12 L HN 0.282 nan 8.230 nan 0.000 0.433 13 V N -2.170 117.760 119.914 0.027 0.000 2.427 13 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 13 V C 2.528 178.637 176.094 0.025 0.000 1.051 13 V CA 1.164 63.479 62.300 0.025 0.000 1.048 13 V CB -0.676 31.151 31.823 0.007 0.000 0.666 13 V HN 0.341 nan 8.190 nan 0.000 0.456 14 R N 0.235 120.745 120.500 0.018 0.000 2.080 14 R HA -0.126 4.213 4.340 -0.001 0.000 0.236 14 R C 2.515 178.835 176.300 0.034 0.000 1.137 14 R CA 2.051 58.164 56.100 0.022 0.000 0.943 14 R CB -0.487 29.824 30.300 0.018 0.000 0.846 14 R HN 0.583 nan 8.270 nan 0.000 0.431 15 E N 0.808 121.029 120.200 0.034 0.000 2.110 15 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 15 E C 2.145 178.777 176.600 0.054 0.000 0.988 15 E CA 1.050 57.473 56.400 0.038 0.000 0.804 15 E CB -0.149 29.570 29.700 0.032 0.000 0.745 15 E HN 0.381 nan 8.360 nan 0.000 0.458 16 L N 0.364 121.630 121.223 0.071 0.000 2.217 16 L HA -0.040 4.300 4.340 -0.001 0.000 0.211 16 L C 2.514 179.449 176.870 0.108 0.000 1.107 16 L CA 0.727 55.636 54.840 0.115 0.000 0.783 16 L CB -0.424 41.742 42.059 0.179 0.000 0.919 16 L HN 0.033 nan 8.230 nan 0.000 0.442 17 A N 0.341 123.204 122.820 0.072 0.000 1.877 17 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 17 A C 2.511 180.133 177.584 0.062 0.000 1.186 17 A CA 1.806 53.879 52.037 0.060 0.000 0.620 17 A CB -0.702 18.326 19.000 0.046 0.000 0.822 17 A HN 0.366 nan 8.150 nan 0.000 0.443 18 A N -1.714 121.139 122.820 0.055 0.000 1.968 18 A HA 0.102 4.422 4.320 -0.001 0.000 0.217 18 A C 0.790 178.402 177.584 0.048 0.000 1.169 18 A CA 1.558 53.624 52.037 0.048 0.000 0.638 18 A CB -0.040 18.984 19.000 0.040 0.000 0.812 18 A HN 0.418 nan 8.150 nan 0.000 0.446 19 D N -2.302 118.130 120.400 0.053 0.000 2.365 19 D HA 0.386 5.025 4.640 -0.001 0.000 0.235 19 D C 0.619 176.955 176.300 0.059 0.000 1.368 19 D CA 0.306 54.334 54.000 0.048 0.000 1.001 19 D CB 0.777 41.595 40.800 0.031 0.000 1.364 19 D HN -0.012 nan 8.370 nan 0.000 0.577 20 G N 2.198 111.046 108.800 0.080 0.000 2.813 20 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.209 20 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.209 20 G C 1.107 176.002 174.900 -0.008 0.000 1.150 20 G CA -0.019 45.156 45.100 0.125 0.000 0.785 20 G HN 0.367 nan 8.290 nan 0.000 0.535 21 R N 0.242 120.731 120.500 -0.018 0.000 2.427 21 R HA 0.364 4.704 4.340 -0.001 0.000 0.262 21 R C 0.917 177.190 176.300 -0.045 0.000 0.943 21 R CA -0.154 55.911 56.100 -0.058 0.000 1.081 21 R CB 0.506 30.787 30.300 -0.033 0.000 1.166 21 R HN 0.226 nan 8.270 nan 0.000 0.534 22 A N 1.906 124.712 122.820 -0.024 0.000 2.580 22 A HA -0.009 4.310 4.320 -0.001 0.000 0.244 22 A C 0.737 178.300 177.584 -0.036 0.000 1.045 22 A CA 0.386 52.414 52.037 -0.015 0.000 0.761 22 A CB -0.088 nan 19.000 nan 0.000 0.962 22 A HN 0.344 nan 8.150 nan 0.000 0.512 23 T N 1.097 115.634 114.554 -0.029 0.000 2.882 23 T HA 0.389 4.739 4.350 -0.001 0.000 0.287 23 T C 1.148 175.834 174.700 -0.023 0.000 1.014 23 T CA -0.854 61.226 62.100 -0.034 0.000 1.049 23 T CB 0.497 69.349 68.868 -0.028 0.000 1.001 23 T HN 0.277 nan 8.240 nan 0.000 0.525 24 L N 2.008 123.216 121.223 -0.025 0.000 2.079 24 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 24 L C 3.076 179.941 176.870 -0.008 0.000 1.081 24 L CA 2.224 57.056 54.840 -0.015 0.000 0.752 24 L CB -2.126 39.925 42.059 -0.014 0.000 0.896 24 L HN 1.028 nan 8.230 nan 0.000 0.433 25 S N -1.083 114.612 115.700 -0.009 0.000 2.383 25 S HA -0.194 4.275 4.470 -0.001 0.000 0.229 25 S C 1.736 176.334 174.600 -0.003 0.000 1.030 25 S CA 1.127 59.324 58.200 -0.006 0.000 1.002 25 S CB -0.355 62.841 63.200 -0.006 0.000 0.829 25 S HN 0.483 nan 8.310 nan 0.000 0.467 26 E N 1.435 121.632 120.200 -0.004 0.000 2.072 26 E HA 0.028 4.378 4.350 -0.001 0.000 0.190 26 E C 2.228 178.830 176.600 0.002 0.000 0.982 26 E CA 0.970 57.370 56.400 -0.001 0.000 0.803 26 E CB -0.391 29.309 29.700 -0.001 0.000 0.755 26 E HN 0.566 nan 8.360 nan 0.000 0.453 27 L N 0.667 121.892 121.223 0.002 0.000 2.046 27 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 27 L C 2.645 179.519 176.870 0.007 0.000 1.077 27 L CA 1.118 55.962 54.840 0.007 0.000 0.747 27 L CB -0.619 41.446 42.059 0.010 0.000 0.896 27 L HN 0.066 nan 8.230 nan 0.000 0.432 28 A N 0.016 122.838 122.820 0.004 0.000 1.858 28 A HA -0.266 4.054 4.320 -0.001 0.000 0.216 28 A C 2.483 180.070 177.584 0.004 0.000 1.190 28 A CA 2.522 54.561 52.037 0.004 0.000 0.617 28 A CB -1.062 17.939 19.000 0.002 0.000 0.827 28 A HN 0.468 nan 8.150 nan 0.000 0.443 29 T N -1.782 112.774 114.554 0.003 0.000 2.915 29 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 29 T C 1.947 176.650 174.700 0.004 0.000 1.071 29 T CA 1.408 63.510 62.100 0.003 0.000 1.132 29 T CB -0.345 68.524 68.868 0.002 0.000 0.878 29 T HN 0.508 nan 8.240 nan 0.000 0.479 30 R N 0.418 120.921 120.500 0.006 0.000 2.115 30 R HA 0.214 4.553 4.340 -0.001 0.000 0.230 30 R C 2.449 178.754 176.300 0.008 0.000 1.111 30 R CA 1.201 57.305 56.100 0.007 0.000 0.976 30 R CB -0.264 30.042 30.300 0.009 0.000 0.870 30 R HN 0.495 nan 8.270 nan 0.000 0.445 31 A N -0.098 122.727 122.820 0.008 0.000 2.308 31 A HA 0.265 4.585 4.320 -0.001 0.000 0.217 31 A C 1.031 178.619 177.584 0.006 0.000 1.216 31 A CA 0.433 52.474 52.037 0.008 0.000 0.864 31 A CB 0.207 19.212 19.000 0.009 0.000 0.902 31 A HN 0.362 nan 8.150 nan 0.000 0.499 32 G N -0.290 108.513 108.800 0.005 0.000 2.338 32 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.296 32 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.296 32 G C -0.109 174.793 174.900 0.004 0.000 1.040 32 G CA 0.887 45.990 45.100 0.004 0.000 1.004 32 G HN 0.500 nan 8.290 nan 0.000 0.509 33 L N -0.517 120.708 121.223 0.004 0.000 2.257 33 L HA 0.769 5.109 4.340 -0.001 0.000 0.257 33 L C 1.072 177.944 176.870 0.004 0.000 1.033 33 L CA -0.681 54.162 54.840 0.004 0.000 0.835 33 L CB 1.867 43.930 42.059 0.006 0.000 1.398 33 L HN 0.357 nan 8.230 nan 0.000 0.429 34 S N -0.889 114.813 115.700 0.003 0.000 2.617 34 S HA 0.228 4.697 4.470 -0.001 0.000 0.269 34 S C 0.956 175.558 174.600 0.003 0.000 1.292 34 S CA -0.804 57.397 58.200 0.002 0.000 1.010 34 S CB 1.488 64.689 63.200 0.002 0.000 0.944 34 S HN 0.325 nan 8.310 nan 0.000 0.536 35 V N 2.126 122.041 119.914 0.001 0.000 2.392 35 V HA -0.167 3.952 4.120 -0.001 0.000 0.249 35 V C 2.694 178.788 176.094 0.001 0.000 1.059 35 V CA 2.404 64.704 62.300 0.000 0.000 1.051 35 V CB -1.322 30.500 31.823 -0.002 0.000 0.658 35 V HN 0.962 nan 8.190 nan 0.000 0.455 36 S N -0.099 115.602 115.700 0.002 0.000 2.387 36 S HA -0.071 4.398 4.470 -0.001 0.000 0.226 36 S C 2.187 176.790 174.600 0.005 0.000 1.026 36 S CA 1.245 59.447 58.200 0.003 0.000 0.972 36 S CB -0.337 62.865 63.200 0.003 0.000 0.814 36 S HN 0.658 nan 8.310 nan 0.000 0.477 37 A N 0.807 123.630 122.820 0.005 0.000 1.968 37 A HA 0.027 4.347 4.320 -0.001 0.000 0.217 37 A C 2.275 179.865 177.584 0.009 0.000 1.169 37 A CA 1.013 53.054 52.037 0.007 0.000 0.638 37 A CB -0.674 18.329 19.000 0.006 0.000 0.812 37 A HN 0.329 nan 8.150 nan 0.000 0.446 38 V N -0.040 119.879 119.914 0.008 0.000 2.270 38 V HA -0.298 3.822 4.120 -0.001 0.000 0.245 38 V C 2.724 178.826 176.094 0.014 0.000 1.043 38 V CA 2.289 64.596 62.300 0.011 0.000 1.014 38 V CB -0.657 31.171 31.823 0.008 0.000 0.645 38 V HN 0.800 nan 8.190 nan 0.000 0.447 39 Q N -0.780 119.025 119.800 0.010 0.000 2.181 39 Q HA -0.217 4.122 4.340 -0.001 0.000 0.205 39 Q C 2.328 178.338 176.000 0.016 0.000 0.980 39 Q CA 2.076 57.885 55.803 0.011 0.000 0.862 39 Q CB -0.102 28.639 28.738 0.005 0.000 0.905 39 Q HN 0.591 nan 8.270 nan 0.000 0.429 40 S N -0.484 115.224 115.700 0.014 0.000 2.335 40 S HA -0.066 4.404 4.470 -0.001 0.000 0.217 40 S C 1.734 176.345 174.600 0.019 0.000 1.032 40 S CA 0.512 58.721 58.200 0.015 0.000 0.985 40 S CB -0.042 63.165 63.200 0.011 0.000 0.896 40 S HN 0.366 nan 8.310 nan 0.000 0.445 41 R N 1.091 121.601 120.500 0.018 0.000 2.162 41 R HA -0.122 4.217 4.340 -0.001 0.000 0.245 41 R C 2.230 178.548 176.300 0.030 0.000 1.129 41 R CA 1.436 57.549 56.100 0.020 0.000 0.940 41 R CB -1.708 28.604 30.300 0.019 0.000 0.875 41 R HN 0.376 nan 8.270 nan 0.000 0.437 42 V N 1.141 121.078 119.914 0.038 0.000 2.287 42 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 42 V C 2.613 178.746 176.094 0.066 0.000 1.053 42 V CA 2.031 64.368 62.300 0.061 0.000 1.027 42 V CB -0.489 31.378 31.823 0.073 0.000 0.646 42 V HN 0.326 nan 8.190 nan 0.000 0.447 43 R N -0.645 119.886 120.500 0.051 0.000 2.091 43 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 43 R C 2.621 178.942 176.300 0.035 0.000 1.136 43 R CA 1.619 57.747 56.100 0.045 0.000 0.959 43 R CB -0.366 29.953 30.300 0.032 0.000 0.856 43 R HN 0.376 nan 8.270 nan 0.000 0.437 44 R N 0.358 120.874 120.500 0.027 0.000 2.075 44 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 44 R C 2.074 178.384 176.300 0.017 0.000 1.126 44 R CA 1.115 57.227 56.100 0.019 0.000 0.963 44 R CB -0.260 30.049 30.300 0.015 0.000 0.858 44 R HN 0.104 nan 8.270 nan 0.000 0.435 45 L N 1.502 122.738 121.223 0.021 0.000 2.043 45 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 45 L C 2.057 178.931 176.870 0.007 0.000 1.075 45 L CA 1.799 56.648 54.840 0.015 0.000 0.752 45 L CB -0.812 41.263 42.059 0.026 0.000 0.891 45 L HN 0.216 nan 8.230 nan 0.000 0.432 46 E N -1.256 118.958 120.200 0.023 0.000 2.106 46 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 46 E C 2.172 178.775 176.600 0.005 0.000 0.984 46 E CA 1.416 57.823 56.400 0.012 0.000 0.806 46 E CB -0.043 29.688 29.700 0.051 0.000 0.750 46 E HN 0.609 nan 8.360 nan 0.000 0.458 47 S N 0.108 115.814 115.700 0.011 0.000 2.470 47 S HA 0.079 4.549 4.470 -0.001 0.000 0.222 47 S C 1.214 175.816 174.600 0.003 0.000 1.024 47 S CA -0.268 57.937 58.200 0.008 0.000 0.931 47 S CB 0.123 63.330 63.200 0.012 0.000 0.791 47 S HN -0.013 nan 8.310 nan 0.000 0.513 48 R N 0.432 120.933 120.500 0.002 0.000 2.697 48 R HA 0.358 4.697 4.340 -0.001 0.000 0.262 48 R C 1.851 178.148 176.300 -0.006 0.000 1.255 48 R CA 0.308 56.407 56.100 -0.001 0.000 1.136 48 R CB -0.470 29.830 30.300 0.000 0.000 1.169 48 R HN 0.367 nan 8.270 nan 0.000 0.594 49 G N -0.223 108.572 108.800 -0.007 0.000 2.625 49 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.214 49 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.214 49 G C 1.133 176.020 174.900 -0.022 0.000 1.132 49 G CA 0.209 45.301 45.100 -0.012 0.000 0.782 49 G HN 0.242 nan 8.290 nan 0.000 0.538 50 V N -0.030 119.871 119.914 -0.023 0.000 2.346 50 V HA 0.036 4.155 4.120 -0.001 0.000 0.244 50 V C 1.233 177.297 176.094 -0.050 0.000 1.037 50 V CA 0.625 62.909 62.300 -0.027 0.000 1.029 50 V CB -0.035 31.778 31.823 -0.016 0.000 0.663 50 V HN 0.068 nan 8.190 nan 0.000 0.454 51 V N 0.916 120.787 119.914 -0.071 0.000 2.394 51 V HA 0.256 4.376 4.120 -0.001 0.000 0.282 51 V C 0.569 176.555 176.094 -0.180 0.000 1.031 51 V CA -0.126 62.082 62.300 -0.153 0.000 0.881 51 V CB 1.411 33.124 31.823 -0.183 0.000 0.982 51 V HN 0.438 nan 8.190 nan 0.000 0.451 52 Q N 3.142 122.818 119.800 -0.206 0.000 2.317 52 Q HA 0.442 4.781 4.340 -0.001 0.000 0.220 52 Q C 0.795 176.685 176.000 -0.182 0.000 0.873 52 Q CA 0.506 56.221 55.803 -0.146 0.000 0.936 52 Q CB 1.564 30.247 28.738 -0.093 0.000 1.105 52 Q HN 0.985 nan 8.270 nan 0.000 0.520 53 G N -0.115 108.474 108.800 -0.351 0.000 2.343 53 G HA2 0.208 4.168 3.960 -0.001 0.000 0.289 53 G HA3 0.208 4.168 3.960 -0.001 0.000 0.289 53 G C -2.169 172.419 174.900 -0.520 0.000 1.295 53 G CA -0.957 43.947 45.100 -0.327 0.000 0.869 53 G HN 0.059 nan 8.290 nan 0.000 0.522 54 Y N -0.262 120.045 120.300 0.012 0.000 2.492 54 Y HA 0.751 5.301 4.550 0.000 0.000 0.346 54 Y C 0.547 176.454 175.900 0.013 0.000 0.997 54 Y CA 0.135 58.243 58.100 0.013 0.000 1.025 54 Y CB 2.537 41.003 38.460 0.011 0.000 1.263 54 Y HN 1.290 nan 8.280 nan 0.000 0.454 55 S N 1.275 117.072 115.700 0.162 0.000 2.572 55 S HA 0.765 5.235 4.470 -0.001 0.000 0.274 55 S C -0.749 173.899 174.600 0.080 0.000 1.150 55 S CA -0.745 57.512 58.200 0.095 0.000 0.944 55 S CB 0.871 64.106 63.200 0.059 0.000 1.071 55 S HN 0.925 nan 8.310 nan 0.000 0.479 56 A N 1.578 124.434 122.820 0.060 0.000 2.524 56 A HA 0.616 4.936 4.320 -0.001 0.000 0.250 56 A C 0.906 178.516 177.584 0.043 0.000 1.078 56 A CA 0.372 52.436 52.037 0.046 0.000 0.761 56 A CB -0.550 18.470 19.000 0.033 0.000 1.012 56 A HN 1.849 nan 8.150 nan 0.000 0.500 57 R N 3.207 123.732 120.500 0.043 0.000 2.291 57 R HA 0.501 4.840 4.340 -0.001 0.000 0.333 57 R C -0.340 175.980 176.300 0.033 0.000 1.082 57 R CA 0.078 56.203 56.100 0.041 0.000 0.948 57 R CB -0.567 29.761 30.300 0.047 0.000 1.009 57 R HN 0.739 nan 8.270 nan 0.000 0.460 58 I N 2.321 122.910 120.570 0.031 0.000 2.385 58 I HA 0.183 4.353 4.170 -0.001 0.000 0.294 58 I C 0.270 176.401 176.117 0.023 0.000 0.988 58 I CA -0.899 60.415 61.300 0.024 0.000 1.265 58 I CB 1.899 39.912 38.000 0.021 0.000 1.388 58 I HN 0.650 nan 8.210 nan 0.000 0.480 59 N N 8.321 127.029 118.700 0.013 0.000 2.405 59 N HA 0.132 4.872 4.740 -0.001 0.000 0.260 59 N C -1.848 173.669 175.510 0.012 0.000 1.152 59 N CA -1.609 51.448 53.050 0.010 0.000 0.948 59 N CB 1.446 39.934 38.487 0.002 0.000 1.111 59 N HN 0.280 nan 8.380 nan 0.000 0.485 60 P HA -0.068 nan 4.420 nan 0.000 0.217 60 P C 0.720 178.046 177.300 0.043 0.000 1.151 60 P CA 1.161 64.309 63.100 0.080 0.000 0.828 60 P CB 0.510 32.270 31.700 0.100 0.000 0.788 61 E N 0.251 120.462 120.200 0.018 0.000 2.049 61 E HA -0.187 4.163 4.350 -0.001 0.000 0.198 61 E C 2.221 178.805 176.600 -0.027 0.000 1.007 61 E CA 1.563 57.961 56.400 -0.004 0.000 0.809 61 E CB -0.777 28.917 29.700 -0.011 0.000 0.749 61 E HN 0.140 nan 8.360 nan 0.000 0.450 62 A N 0.878 123.681 122.820 -0.028 0.000 1.986 62 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 62 A C 2.312 179.859 177.584 -0.061 0.000 1.171 62 A CA 1.730 53.745 52.037 -0.036 0.000 0.640 62 A CB -0.653 18.331 19.000 -0.026 0.000 0.811 62 A HN 0.263 nan 8.150 nan 0.000 0.451 63 V N -4.222 115.635 119.914 -0.095 0.000 3.514 63 V HA 0.570 4.690 4.120 -0.001 0.000 0.301 63 V C 1.172 177.119 176.094 -0.244 0.000 1.346 63 V CA 0.626 62.830 62.300 -0.160 0.000 1.156 63 V CB -0.802 30.913 31.823 -0.181 0.000 1.029 63 V HN 1.500 nan 8.190 nan 0.000 0.428 64 G N 0.418 109.116 108.800 -0.170 0.000 2.157 64 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.239 64 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.239 64 G C -0.111 174.741 174.900 -0.079 0.000 0.982 64 G CA 0.215 45.233 45.100 -0.136 0.000 0.650 64 G HN 0.688 nan 8.290 nan 0.000 0.527 65 H N 0.590 119.644 119.070 -0.027 0.000 2.818 65 H HA 0.466 5.022 4.556 -0.001 0.000 0.269 65 H C 1.632 176.937 175.328 -0.038 0.000 1.277 65 H CA -0.516 55.512 56.048 -0.034 0.000 1.290 65 H CB 0.240 29.979 29.762 -0.038 0.000 1.479 65 H HN 0.282 nan 8.280 nan 0.000 0.507 66 L N 2.278 123.549 121.223 0.079 0.000 2.558 66 L HA 0.177 4.516 4.340 -0.001 0.000 0.225 66 L C 0.542 177.414 176.870 0.004 0.000 1.128 66 L CA 0.556 55.411 54.840 0.026 0.000 0.868 66 L CB 0.476 42.541 42.059 0.009 0.000 1.006 66 L HN 0.228 nan 8.230 nan 0.000 0.454 67 L N -0.437 120.785 121.223 -0.002 0.000 2.409 67 L HA 0.469 4.808 4.340 -0.001 0.000 0.272 67 L C -0.729 176.097 176.870 -0.073 0.000 0.980 67 L CA -0.095 54.724 54.840 -0.035 0.000 0.826 67 L CB 2.234 44.275 42.059 -0.029 0.000 1.268 67 L HN -0.110 nan 8.230 nan 0.000 0.407 68 S N 2.377 118.019 115.700 -0.097 0.000 2.532 68 S HA 0.926 5.395 4.470 -0.001 0.000 0.301 68 S C -0.725 173.772 174.600 -0.172 0.000 1.083 68 S CA -0.499 57.607 58.200 -0.157 0.000 1.025 68 S CB 2.000 65.092 63.200 -0.180 0.000 1.056 68 S HN 0.701 nan 8.310 nan 0.000 0.494 69 A N 1.698 124.388 122.820 -0.217 0.000 2.539 69 A HA 0.833 5.152 4.320 -0.001 0.000 0.296 69 A C -1.558 175.855 177.584 -0.285 0.000 1.073 69 A CA -0.671 51.258 52.037 -0.179 0.000 0.700 69 A CB 0.753 19.712 19.000 -0.069 0.000 1.296 69 A HN 0.644 nan 8.150 nan 0.000 0.405 70 F N 0.530 120.485 119.950 0.009 0.000 2.394 70 F HA 0.515 5.041 4.527 -0.001 0.000 0.340 70 F C 0.538 176.351 175.800 0.022 0.000 1.105 70 F CA -0.203 57.812 58.000 0.025 0.000 1.124 70 F CB 2.081 41.097 39.000 0.027 0.000 1.145 70 F HN 0.395 nan 8.300 nan 0.000 0.505 71 V N 3.549 123.593 119.914 0.217 0.000 2.409 71 V HA 0.826 4.945 4.120 -0.001 0.000 0.290 71 V C -0.603 175.582 176.094 0.151 0.000 1.017 71 V CA -0.575 61.809 62.300 0.141 0.000 0.841 71 V CB 0.822 32.687 31.823 0.070 0.000 1.003 71 V HN 0.889 nan 8.190 nan 0.000 0.426 72 A N 7.878 130.772 122.820 0.125 0.000 2.363 72 A HA 0.814 5.133 4.320 -0.001 0.000 0.270 72 A C -0.081 177.565 177.584 0.102 0.000 1.121 72 A CA -0.325 51.778 52.037 0.110 0.000 0.800 72 A CB 0.257 19.298 19.000 0.069 0.000 1.052 72 A HN 1.698 nan 8.150 nan 0.000 0.493 73 I N -0.294 120.357 120.570 0.134 0.000 2.608 73 I HA 0.816 4.985 4.170 -0.001 0.000 0.295 73 I C -0.398 175.801 176.117 0.137 0.000 1.049 73 I CA -0.460 60.920 61.300 0.133 0.000 1.063 73 I CB 2.547 40.635 38.000 0.146 0.000 1.248 73 I HN 0.503 nan 8.210 nan 0.000 0.424 74 T N 4.346 118.956 114.554 0.094 0.000 2.879 74 T HA 0.570 4.920 4.350 -0.001 0.000 0.290 74 T C -2.849 171.894 174.700 0.071 0.000 0.993 74 T CA -1.854 60.288 62.100 0.070 0.000 0.975 74 T CB 1.774 70.659 68.868 0.028 0.000 0.981 74 T HN 0.483 nan 8.240 nan 0.000 0.439 75 P HA 0.115 nan 4.420 nan 0.000 0.262 75 P C 1.175 178.501 177.300 0.044 0.000 1.182 75 P CA -0.088 63.054 63.100 0.071 0.000 0.761 75 P CB 0.444 32.191 31.700 0.078 0.000 0.795 76 L N 1.263 122.508 121.223 0.038 0.000 2.083 76 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 76 L C 0.980 177.863 176.870 0.023 0.000 1.083 76 L CA 1.558 56.414 54.840 0.027 0.000 0.752 76 L CB -0.293 41.780 42.059 0.024 0.000 0.899 76 L HN 0.412 nan 8.230 nan 0.000 0.433 77 D N -0.380 120.036 120.400 0.026 0.000 2.438 77 D HA 0.166 4.805 4.640 -0.001 0.000 0.257 77 D C -1.740 174.575 176.300 0.025 0.000 1.148 77 D CA -2.140 51.873 54.000 0.022 0.000 0.902 77 D CB 1.211 42.023 40.800 0.020 0.000 1.062 77 D HN -0.078 nan 8.370 nan 0.000 0.518 78 P HA -0.049 nan 4.420 nan 0.000 0.242 78 P C 0.944 178.255 177.300 0.018 0.000 1.197 78 P CA 0.331 63.444 63.100 0.021 0.000 0.765 78 P CB 0.261 31.967 31.700 0.009 0.000 0.936 79 S N -0.810 114.899 115.700 0.016 0.000 2.377 79 S HA -0.078 4.391 4.470 -0.001 0.000 0.223 79 S C 1.091 175.701 174.600 0.017 0.000 1.030 79 S CA 0.032 58.240 58.200 0.013 0.000 0.970 79 S CB -1.112 62.095 63.200 0.011 0.000 0.830 79 S HN 0.216 nan 8.310 nan 0.000 0.473 80 Q N 3.215 123.027 119.800 0.021 0.000 2.286 80 Q HA 0.271 4.611 4.340 -0.001 0.000 0.290 80 Q C -2.467 173.551 176.000 0.030 0.000 1.049 80 Q CA -1.357 54.460 55.803 0.023 0.000 0.923 80 Q CB -0.429 28.324 28.738 0.025 0.000 1.183 80 Q HN 0.301 nan 8.270 nan 0.000 0.383 81 P HA -0.101 nan 4.420 nan 0.000 0.265 81 P C -0.886 176.443 177.300 0.048 0.000 1.187 81 P CA 0.071 63.193 63.100 0.036 0.000 0.766 81 P CB 0.472 32.189 31.700 0.029 0.000 0.820 82 D N 1.271 121.713 120.400 0.070 0.000 2.249 82 D HA 0.070 4.710 4.640 -0.001 0.000 0.246 82 D C 0.284 176.639 176.300 0.092 0.000 1.114 82 D CA -0.009 54.054 54.000 0.105 0.000 0.854 82 D CB 0.457 41.358 40.800 0.169 0.000 1.132 82 D HN 0.170 nan 8.370 nan 0.000 0.461 83 D N 2.401 122.837 120.400 0.060 0.000 2.354 83 D HA 0.098 4.737 4.640 -0.001 0.000 0.209 83 D C 1.548 177.824 176.300 -0.039 0.000 1.015 83 D CA 0.214 54.224 54.000 0.018 0.000 0.867 83 D CB 0.565 41.375 40.800 0.017 0.000 0.933 83 D HN 0.509 nan 8.370 nan 0.000 0.520 84 A N 1.850 124.615 122.820 -0.093 0.000 1.902 84 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 84 A C -0.352 177.056 177.584 -0.293 0.000 1.181 84 A CA 1.051 52.963 52.037 -0.208 0.000 0.623 84 A CB -1.369 17.469 19.000 -0.271 0.000 0.818 84 A HN 0.170 nan 8.150 nan 0.000 0.443 85 P HA -0.140 nan 4.420 nan 0.000 0.215 85 P C 1.671 178.885 177.300 -0.143 0.000 1.153 85 P CA 2.044 64.971 63.100 -0.287 0.000 0.853 85 P CB -0.169 31.376 31.700 -0.258 0.000 0.788 86 A N 0.521 123.286 122.820 -0.092 0.000 1.855 86 A HA -0.193 4.127 4.320 -0.001 0.000 0.215 86 A C 2.264 179.849 177.584 0.001 0.000 1.191 86 A CA 1.503 53.520 52.037 -0.034 0.000 0.613 86 A CB -1.141 17.849 19.000 -0.018 0.000 0.829 86 A HN 0.092 nan 8.150 nan 0.000 0.442 87 R N -0.471 120.028 120.500 -0.002 0.000 2.152 87 R HA -0.007 4.333 4.340 -0.001 0.000 0.232 87 R C 1.338 177.680 176.300 0.069 0.000 1.117 87 R CA 1.243 57.380 56.100 0.061 0.000 0.981 87 R CB -0.441 29.880 30.300 0.036 0.000 0.870 87 R HN 0.479 nan 8.270 nan 0.000 0.451 88 L N 0.207 121.394 121.223 -0.061 0.000 2.592 88 L HA 0.086 4.426 4.340 -0.001 0.000 0.227 88 L C 2.117 178.879 176.870 -0.180 0.000 1.127 88 L CA 0.167 54.910 54.840 -0.163 0.000 0.884 88 L CB -0.025 41.935 42.059 -0.165 0.000 1.065 88 L HN 0.135 nan 8.230 nan 0.000 0.457 89 E N 0.593 120.750 120.200 -0.072 0.000 2.204 89 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 89 E C 2.029 178.613 176.600 -0.028 0.000 0.989 89 E CA 1.154 57.524 56.400 -0.049 0.000 0.824 89 E CB 0.109 29.802 29.700 -0.011 0.000 0.756 89 E HN 0.658 nan 8.360 nan 0.000 0.477 90 H N -0.578 118.466 119.070 -0.042 0.000 2.553 90 H HA 0.137 4.693 4.556 -0.001 0.000 0.265 90 H C 0.389 175.699 175.328 -0.029 0.000 0.964 90 H CA -0.160 55.869 56.048 -0.032 0.000 1.156 90 H CB -0.141 29.605 29.762 -0.027 0.000 1.411 90 H HN 0.105 nan 8.280 nan 0.000 0.558 91 I N 2.610 122.824 120.570 -0.593 0.000 2.436 91 I HA -0.039 4.130 4.170 -0.001 0.000 0.289 91 I C 0.998 177.014 176.117 -0.169 0.000 1.083 91 I CA 0.219 61.308 61.300 -0.352 0.000 1.372 91 I CB 1.120 38.916 38.000 -0.339 0.000 1.408 91 I HN 0.220 nan 8.210 nan 0.000 0.516 92 E N 4.100 124.243 120.200 -0.095 0.000 2.216 92 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 92 E C 1.304 177.864 176.600 -0.066 0.000 0.988 92 E CA 0.570 56.937 56.400 -0.054 0.000 0.834 92 E CB 0.248 29.941 29.700 -0.012 0.000 0.772 92 E HN 0.625 nan 8.360 nan 0.000 0.479 93 E N 0.919 121.068 120.200 -0.086 0.000 2.502 93 E HA -0.042 4.308 4.350 -0.001 0.000 0.194 93 E C 0.703 177.219 176.600 -0.140 0.000 1.062 93 E CA 0.087 56.411 56.400 -0.126 0.000 0.867 93 E CB -0.212 29.401 29.700 -0.144 0.000 0.888 93 E HN 0.073 nan 8.360 nan 0.000 0.510 94 V N 1.319 121.160 119.914 -0.123 0.000 2.405 94 V HA 0.066 4.185 4.120 -0.001 0.000 0.264 94 V C 1.070 177.100 176.094 -0.106 0.000 1.048 94 V CA -0.018 62.212 62.300 -0.117 0.000 0.966 94 V CB 1.097 32.851 31.823 -0.115 0.000 1.015 94 V HN 0.202 nan 8.190 nan 0.000 0.477 95 E N 4.539 124.677 120.200 -0.103 0.000 2.216 95 E HA 0.156 4.506 4.350 -0.001 0.000 0.192 95 E C 0.405 176.951 176.600 -0.091 0.000 0.973 95 E CA 0.518 56.867 56.400 -0.085 0.000 0.851 95 E CB 0.463 30.115 29.700 -0.080 0.000 0.804 95 E HN 0.784 nan 8.360 nan 0.000 0.477 96 S N -1.058 114.578 115.700 -0.106 0.000 2.556 96 S HA 0.471 4.941 4.470 -0.001 0.000 0.271 96 S C -1.621 172.832 174.600 -0.245 0.000 1.135 96 S CA -0.862 57.214 58.200 -0.207 0.000 0.858 96 S CB 2.046 65.126 63.200 -0.201 0.000 1.114 96 S HN 0.253 nan 8.310 nan 0.000 0.468 97 C N 2.956 121.998 119.300 -0.429 0.000 2.505 97 C HA 0.719 5.179 4.460 -0.001 0.000 0.342 97 C C -1.899 172.881 174.990 -0.350 0.000 1.121 97 C CA -0.476 58.377 59.018 -0.275 0.000 1.306 97 C CB -0.960 26.663 27.740 -0.196 0.000 1.897 97 C HN 0.870 nan 8.230 nan 0.000 0.446 98 Y N 3.634 124.013 120.300 0.132 0.000 2.429 98 Y HA 0.611 5.160 4.550 -0.001 0.000 0.342 98 Y C 0.774 176.831 175.900 0.262 0.000 1.004 98 Y CA -0.448 57.743 58.100 0.151 0.000 1.075 98 Y CB 1.898 40.419 38.460 0.103 0.000 1.214 98 Y HN 0.710 nan 8.280 nan 0.000 0.455 99 S N 1.173 117.106 115.700 0.388 0.000 2.646 99 S HA 0.843 5.312 4.470 -0.001 0.000 0.276 99 S C -0.879 173.761 174.600 0.067 0.000 1.222 99 S CA -0.584 57.722 58.200 0.176 0.000 1.014 99 S CB 1.780 65.009 63.200 0.048 0.000 0.991 99 S HN 0.488 nan 8.310 nan 0.000 0.533 100 V N 0.485 120.365 119.914 -0.056 0.000 3.114 100 V HA 0.783 4.902 4.120 -0.001 0.000 0.308 100 V C 0.108 176.156 176.094 -0.076 0.000 1.168 100 V CA -0.522 61.753 62.300 -0.041 0.000 1.015 100 V CB 2.103 33.912 31.823 -0.023 0.000 1.050 100 V HN 1.358 nan 8.190 nan 0.000 0.433 101 A N 2.322 125.106 122.820 -0.060 0.000 2.246 101 A HA 0.915 5.234 4.320 -0.001 0.000 0.291 101 A C 0.489 178.038 177.584 -0.059 0.000 1.103 101 A CA 0.808 52.810 52.037 -0.059 0.000 0.844 101 A CB 0.749 19.721 19.000 -0.046 0.000 1.136 101 A HN 1.561 nan 8.150 nan 0.000 0.500 102 T N -1.117 113.406 114.554 -0.052 0.000 4.388 102 T HA -0.210 4.140 4.350 -0.001 0.000 0.145 102 T C 0.924 175.596 174.700 -0.046 0.000 1.770 102 T CA 0.846 62.919 62.100 -0.045 0.000 1.175 102 T CB -1.342 67.501 68.868 -0.043 0.000 2.605 102 T HN 0.949 nan 8.240 nan 0.000 0.224 103 E N 1.407 121.583 120.200 -0.040 0.000 2.251 103 E HA 0.186 4.535 4.350 -0.001 0.000 0.194 103 E C 0.485 177.064 176.600 -0.036 0.000 0.964 103 E CA 0.506 56.887 56.400 -0.033 0.000 0.868 103 E CB 0.270 29.956 29.700 -0.024 0.000 0.828 103 E HN 0.552 nan 8.360 nan 0.000 0.481 104 E N -0.513 119.665 120.200 -0.037 0.000 2.280 104 E HA 0.217 4.567 4.350 -0.001 0.000 0.264 104 E C 0.230 176.778 176.600 -0.088 0.000 1.064 104 E CA -0.092 56.287 56.400 -0.035 0.000 0.900 104 E CB 1.701 31.398 29.700 -0.006 0.000 1.123 104 E HN -0.057 nan 8.360 nan 0.000 0.418 105 S N -0.071 115.553 115.700 -0.127 0.000 2.460 105 S HA 0.116 4.586 4.470 -0.001 0.000 0.226 105 S C -0.529 173.735 174.600 -0.559 0.000 1.057 105 S CA 0.409 58.381 58.200 -0.380 0.000 0.948 105 S CB 0.185 63.102 63.200 -0.471 0.000 0.822 105 S HN 0.364 nan 8.310 nan 0.000 0.512 106 Y N -0.146 120.181 120.300 0.044 0.000 2.553 106 Y HA 0.654 5.203 4.550 -0.001 0.000 0.347 106 Y C -0.580 175.373 175.900 0.090 0.000 1.019 106 Y CA -1.181 56.961 58.100 0.070 0.000 1.032 106 Y CB 1.241 39.737 38.460 0.060 0.000 1.284 106 Y HN -0.269 nan 8.280 nan 0.000 0.466 107 V N 3.868 123.980 119.914 0.330 0.000 2.495 107 V HA 0.480 4.600 4.120 -0.001 0.000 0.298 107 V C -0.484 175.814 176.094 0.341 0.000 1.031 107 V CA -0.827 61.647 62.300 0.289 0.000 0.871 107 V CB 1.488 33.441 31.823 0.215 0.000 0.988 107 V HN 0.539 nan 8.190 nan 0.000 0.432 108 L N 4.944 126.321 121.223 0.256 0.000 2.331 108 L HA 0.653 4.993 4.340 -0.001 0.000 0.275 108 L C -0.639 176.356 176.870 0.208 0.000 1.022 108 L CA -0.787 54.159 54.840 0.175 0.000 0.812 108 L CB 1.662 43.757 42.059 0.060 0.000 1.257 108 L HN 0.426 nan 8.230 nan 0.000 0.435 109 L N 2.473 123.763 121.223 0.112 0.000 2.317 109 L HA 0.759 5.099 4.340 -0.001 0.000 0.281 109 L C -0.777 176.026 176.870 -0.111 0.000 1.024 109 L CA -0.221 54.582 54.840 -0.062 0.000 0.810 109 L CB 1.840 43.859 42.059 -0.067 0.000 1.240 109 L HN 0.354 nan 8.230 nan 0.000 0.427 110 V N 5.221 125.031 119.914 -0.172 0.000 2.888 110 V HA 0.700 4.819 4.120 -0.001 0.000 0.309 110 V C -0.885 175.079 176.094 -0.216 0.000 1.114 110 V CA -0.697 61.505 62.300 -0.164 0.000 0.940 110 V CB 2.413 34.166 31.823 -0.116 0.000 1.021 110 V HN 0.829 nan 8.190 nan 0.000 0.426 111 R N 3.115 123.444 120.500 -0.284 0.000 2.686 111 R HA 0.898 5.237 4.340 -0.001 0.000 0.283 111 R C -1.677 174.361 176.300 -0.437 0.000 0.978 111 R CA -0.735 55.138 56.100 -0.379 0.000 0.897 111 R CB 2.509 32.491 30.300 -0.530 0.000 1.192 111 R HN 0.425 nan 8.270 nan 0.000 0.457 112 V N 0.315 120.088 119.914 -0.235 0.000 3.178 112 V HA 0.377 4.497 4.120 -0.001 0.000 0.302 112 V C 0.217 176.350 176.094 0.065 0.000 1.262 112 V CA -0.222 62.035 62.300 -0.072 0.000 1.030 112 V CB 2.251 34.029 31.823 -0.075 0.000 1.074 112 V HN 0.955 nan 8.190 nan 0.000 0.438 113 A N 2.282 125.159 122.820 0.095 0.000 2.016 113 A HA 0.413 4.733 4.320 -0.001 0.000 0.217 113 A C 0.790 178.393 177.584 0.033 0.000 1.162 113 A CA 1.389 53.474 52.037 0.079 0.000 0.662 113 A CB -0.223 18.811 19.000 0.057 0.000 0.812 113 A HN 1.604 nan 8.150 nan 0.000 0.450 114 S N -4.603 111.106 115.700 0.016 0.000 2.655 114 S HA 0.593 5.062 4.470 -0.001 0.000 0.266 114 S C 0.760 175.359 174.600 -0.002 0.000 1.149 114 S CA 0.010 58.213 58.200 0.005 0.000 0.818 114 S CB 0.717 63.920 63.200 0.005 0.000 1.130 114 S HN 1.069 nan 8.310 nan 0.000 0.476 115 A N 1.338 124.156 122.820 -0.003 0.000 1.883 115 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 115 A C 2.132 179.714 177.584 -0.004 0.000 1.186 115 A CA 1.666 53.701 52.037 -0.005 0.000 0.624 115 A CB -0.988 18.010 19.000 -0.003 0.000 0.822 115 A HN 0.807 nan 8.150 nan 0.000 0.444 116 R N -0.339 120.160 120.500 -0.002 0.000 2.120 116 R HA -0.013 4.326 4.340 -0.001 0.000 0.234 116 R C 2.282 178.581 176.300 -0.002 0.000 1.123 116 R CA 1.155 57.254 56.100 -0.001 0.000 0.975 116 R CB -0.515 29.785 30.300 0.000 0.000 0.866 116 R HN 0.474 nan 8.270 nan 0.000 0.446 117 A N 1.487 124.306 122.820 -0.001 0.000 2.014 117 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 117 A C 2.098 179.675 177.584 -0.012 0.000 1.163 117 A CA 0.623 52.659 52.037 -0.003 0.000 0.652 117 A CB -0.240 18.763 19.000 0.005 0.000 0.808 117 A HN 0.207 nan 8.150 nan 0.000 0.449 118 L N 0.949 122.164 121.223 -0.014 0.000 2.027 118 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 118 L C 2.499 179.360 176.870 -0.015 0.000 1.074 118 L CA 2.715 57.543 54.840 -0.021 0.000 0.745 118 L CB -0.653 41.393 42.059 -0.021 0.000 0.898 118 L HN 0.670 nan 8.230 nan 0.000 0.433 119 E N -1.357 118.838 120.200 -0.008 0.000 2.110 119 E HA -0.293 4.056 4.350 -0.001 0.000 0.193 119 E C 1.730 178.326 176.600 -0.005 0.000 0.988 119 E CA 1.534 57.931 56.400 -0.005 0.000 0.804 119 E CB -0.671 29.029 29.700 -0.001 0.000 0.745 119 E HN 0.623 nan 8.360 nan 0.000 0.458 120 D N 0.470 120.866 120.400 -0.006 0.000 2.117 120 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 120 D C 1.938 178.232 176.300 -0.011 0.000 0.987 120 D CA 0.875 54.872 54.000 -0.006 0.000 0.829 120 D CB -0.035 40.763 40.800 -0.004 0.000 0.961 120 D HN 0.186 nan 8.370 nan 0.000 0.460 121 L N 0.166 121.378 121.223 -0.019 0.000 2.083 121 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 121 L C 2.003 178.858 176.870 -0.025 0.000 1.083 121 L CA 1.362 56.185 54.840 -0.029 0.000 0.752 121 L CB -0.337 41.696 42.059 -0.043 0.000 0.899 121 L HN 0.193 nan 8.230 nan 0.000 0.433 122 L N -1.169 120.044 121.223 -0.017 0.000 2.046 122 L HA -0.268 4.072 4.340 -0.001 0.000 0.208 122 L C 2.614 179.480 176.870 -0.005 0.000 1.077 122 L CA 1.502 56.337 54.840 -0.009 0.000 0.747 122 L CB -0.678 41.380 42.059 -0.002 0.000 0.896 122 L HN 0.355 nan 8.230 nan 0.000 0.432 123 Q N -0.201 119.597 119.800 -0.004 0.000 2.061 123 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 123 Q C 2.382 178.381 176.000 -0.002 0.000 0.984 123 Q CA 1.696 57.499 55.803 -0.000 0.000 0.846 123 Q CB -0.162 28.576 28.738 0.001 0.000 0.902 123 Q HN 0.422 nan 8.270 nan 0.000 0.421 124 R N 0.134 120.629 120.500 -0.008 0.000 2.081 124 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 124 R C 2.257 178.546 176.300 -0.018 0.000 1.131 124 R CA 1.268 57.361 56.100 -0.011 0.000 0.960 124 R CB -0.316 29.972 30.300 -0.020 0.000 0.856 124 R HN 0.287 nan 8.270 nan 0.000 0.436 125 I N 0.490 121.044 120.570 -0.027 0.000 2.202 125 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 125 I C 2.411 178.524 176.117 -0.008 0.000 1.091 125 I CA 1.356 62.639 61.300 -0.028 0.000 1.368 125 I CB -0.272 37.710 38.000 -0.030 0.000 1.058 125 I HN 0.132 nan 8.210 nan 0.000 0.410 126 R N 0.022 120.523 120.500 0.001 0.000 2.103 126 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 126 R C 2.438 178.745 176.300 0.012 0.000 1.142 126 R CA 2.145 58.251 56.100 0.010 0.000 0.960 126 R CB -0.815 29.492 30.300 0.012 0.000 0.858 126 R HN 0.439 nan 8.270 nan 0.000 0.439 127 T N -1.015 113.545 114.554 0.010 0.000 2.896 127 T HA -0.108 4.242 4.350 -0.001 0.000 0.263 127 T C 2.050 176.763 174.700 0.021 0.000 1.050 127 T CA 1.709 63.818 62.100 0.015 0.000 1.140 127 T CB -0.167 68.710 68.868 0.016 0.000 0.877 127 T HN 0.368 nan 8.240 nan 0.000 0.457 128 T N -0.462 114.105 114.554 0.022 0.000 2.985 128 T HA 0.347 4.696 4.350 -0.001 0.000 0.266 128 T C 1.842 176.557 174.700 0.026 0.000 1.076 128 T CA 1.110 63.234 62.100 0.039 0.000 1.135 128 T CB -0.487 68.427 68.868 0.077 0.000 0.890 128 T HN 0.424 nan 8.240 nan 0.000 0.480 129 A N 0.735 123.561 122.820 0.009 0.000 2.343 129 A HA 0.382 4.702 4.320 -0.001 0.000 0.223 129 A C 0.873 178.471 177.584 0.023 0.000 1.214 129 A CA 0.302 52.343 52.037 0.006 0.000 0.900 129 A CB -0.491 18.498 19.000 -0.019 0.000 0.942 129 A HN 0.712 nan 8.150 nan 0.000 0.507 130 N N -0.502 118.212 118.700 0.023 0.000 2.725 130 N HA -0.139 4.601 4.740 -0.001 0.000 0.256 130 N C -1.196 174.335 175.510 0.035 0.000 1.087 130 N CA 0.539 53.605 53.050 0.027 0.000 0.690 130 N CB -0.897 37.605 38.487 0.026 0.000 0.891 130 N HN 0.224 nan 8.380 nan 0.000 0.553 131 V N 1.635 121.569 119.914 0.034 0.000 3.049 131 V HA 0.535 4.654 4.120 -0.001 0.000 0.309 131 V C -0.088 176.028 176.094 0.038 0.000 1.148 131 V CA -0.885 61.443 62.300 0.047 0.000 0.990 131 V CB 2.148 34.004 31.823 0.055 0.000 1.039 131 V HN 0.421 nan 8.190 nan 0.000 0.430 132 R N 1.410 121.933 120.500 0.039 0.000 2.532 132 R HA 0.804 5.143 4.340 -0.001 0.000 0.272 132 R C -0.523 175.800 176.300 0.039 0.000 1.032 132 R CA -0.442 55.677 56.100 0.033 0.000 1.089 132 R CB 1.042 31.358 30.300 0.026 0.000 1.098 132 R HN 0.698 nan 8.270 nan 0.000 0.526 133 T N -1.269 113.305 114.554 0.034 0.000 2.887 133 T HA 0.467 4.816 4.350 -0.001 0.000 0.288 133 T C -0.553 174.169 174.700 0.037 0.000 1.021 133 T CA -1.152 60.972 62.100 0.039 0.000 1.000 133 T CB 1.882 70.769 68.868 0.031 0.000 1.034 133 T HN 0.723 nan 8.240 nan 0.000 0.467 134 R N 1.551 122.078 120.500 0.045 0.000 2.483 134 R HA 0.558 4.898 4.340 -0.001 0.000 0.303 134 R C -1.230 175.104 176.300 0.056 0.000 0.987 134 R CA -0.439 55.686 56.100 0.042 0.000 0.881 134 R CB 1.439 31.760 30.300 0.036 0.000 1.177 134 R HN 0.758 nan 8.270 nan 0.000 0.451 135 S N 1.983 117.714 115.700 0.051 0.000 2.489 135 S HA 0.404 4.874 4.470 -0.001 0.000 0.291 135 S C -0.712 173.930 174.600 0.071 0.000 1.151 135 S CA -0.447 57.790 58.200 0.061 0.000 1.082 135 S CB 1.940 65.162 63.200 0.038 0.000 1.019 135 S HN 0.555 nan 8.310 nan 0.000 0.492 136 T N 3.819 118.438 114.554 0.108 0.000 2.864 136 T HA 0.320 4.669 4.350 -0.001 0.000 0.310 136 T C 0.036 174.800 174.700 0.106 0.000 1.040 136 T CA -0.581 61.591 62.100 0.120 0.000 0.977 136 T CB 0.135 69.102 68.868 0.165 0.000 0.976 136 T HN 0.336 nan 8.240 nan 0.000 0.459 137 I N 3.290 123.892 120.570 0.054 0.000 2.752 137 I HA 0.135 4.304 4.170 -0.001 0.000 0.287 137 I C 0.715 176.851 176.117 0.032 0.000 1.188 137 I CA -0.696 60.615 61.300 0.019 0.000 1.427 137 I CB -0.122 37.883 38.000 0.008 0.000 1.365 137 I HN 0.596 nan 8.210 nan 0.000 0.585 138 I N 6.682 127.244 120.570 -0.014 0.000 2.331 138 I HA 0.123 4.293 4.170 -0.001 0.000 0.292 138 I C 1.099 177.206 176.117 -0.017 0.000 0.998 138 I CA -0.269 61.027 61.300 -0.006 0.000 1.267 138 I CB 1.175 39.120 38.000 -0.090 0.000 1.386 138 I HN 0.508 nan 8.210 nan 0.000 0.476 139 L N 5.050 126.274 121.223 0.002 0.000 2.202 139 L HA 0.155 4.495 4.340 -0.001 0.000 0.205 139 L C 0.447 177.275 176.870 -0.070 0.000 1.083 139 L CA 0.609 55.438 54.840 -0.018 0.000 0.790 139 L CB -0.165 41.901 42.059 0.010 0.000 0.942 139 L HN 0.621 nan 8.230 nan 0.000 0.452 140 N N -1.689 116.949 118.700 -0.104 0.000 2.446 140 N HA 0.190 4.929 4.740 -0.001 0.000 0.272 140 N C -1.255 174.078 175.510 -0.295 0.000 1.127 140 N CA -0.296 52.598 53.050 -0.261 0.000 0.896 140 N CB 1.856 40.068 38.487 -0.458 0.000 1.658 140 N HN -0.275 nan 8.380 nan 0.000 0.483 141 T N 3.717 118.094 114.554 -0.296 0.000 2.753 141 T HA 0.309 4.659 4.350 -0.001 0.000 0.297 141 T C 0.727 175.247 174.700 -0.301 0.000 0.981 141 T CA -0.141 61.838 62.100 -0.201 0.000 0.956 141 T CB -0.039 68.771 68.868 -0.096 0.000 0.936 141 T HN 0.399 nan 8.240 nan 0.000 0.463 142 F N 1.993 121.854 119.950 -0.148 0.000 2.187 142 F HA 0.163 4.689 4.527 -0.001 0.000 0.295 142 F C 0.485 176.285 175.800 0.001 0.000 1.091 142 F CA 0.351 58.276 58.000 -0.124 0.000 1.308 142 F CB 0.118 38.960 39.000 -0.264 0.000 1.030 142 F HN 0.607 nan 8.300 nan 0.000 0.487 143 Y N -2.732 117.696 120.300 0.213 0.000 2.604 143 Y HA 0.583 5.133 4.550 -0.001 0.000 0.331 143 Y C -0.583 175.380 175.900 0.106 0.000 1.158 143 Y CA -2.142 56.032 58.100 0.123 0.000 1.056 143 Y CB 0.678 39.203 38.460 0.109 0.000 1.330 143 Y HN -0.167 nan 8.280 nan 0.000 0.457 144 S N -0.796 115.038 115.700 0.224 0.000 2.671 144 S HA 0.491 4.961 4.470 -0.001 0.000 0.277 144 S C -1.010 173.685 174.600 0.159 0.000 1.165 144 S CA -0.676 57.620 58.200 0.160 0.000 0.822 144 S CB 1.742 65.001 63.200 0.099 0.000 1.150 144 S HN 0.838 nan 8.310 nan 0.000 0.479 145 D N 0.906 121.387 120.400 0.135 0.000 2.737 145 D HA -0.162 4.478 4.640 -0.001 0.000 0.233 145 D C 0.045 176.416 176.300 0.118 0.000 1.155 145 D CA 1.098 55.168 54.000 0.117 0.000 0.667 145 D CB -0.944 39.913 40.800 0.095 0.000 1.060 145 D HN 0.752 nan 8.370 nan 0.000 0.427 146 R N 0.558 121.142 120.500 0.140 0.000 2.429 146 R HA 0.208 4.547 4.340 -0.001 0.000 0.302 146 R C -0.047 176.321 176.300 0.112 0.000 1.268 146 R CA -0.224 55.944 56.100 0.113 0.000 1.090 146 R CB 0.395 30.752 30.300 0.095 0.000 1.102 146 R HN 0.129 nan 8.270 nan 0.000 0.522 147 Q N 2.414 122.276 119.800 0.103 0.000 2.314 147 Q HA 0.045 4.384 4.340 -0.001 0.000 0.258 147 Q C -0.761 175.327 176.000 0.146 0.000 0.954 147 Q CA -0.054 55.814 55.803 0.109 0.000 0.890 147 Q CB 0.956 29.739 28.738 0.075 0.000 1.210 147 Q HN 0.557 nan 8.270 nan 0.000 0.410 148 H N 2.062 121.149 119.070 0.029 0.000 2.646 148 H HA 0.402 4.958 4.556 -0.001 0.000 0.328 148 H C -1.593 173.746 175.328 0.018 0.000 0.998 148 H CA -0.757 55.304 56.048 0.021 0.000 1.225 148 H CB 0.359 30.133 29.762 0.020 0.000 1.457 148 H HN 0.470 nan 8.280 nan 0.000 0.505 149 I N 8.974 129.397 120.570 -0.246 0.000 2.307 149 I HA 0.284 4.453 4.170 -0.001 0.000 0.289 149 I C -1.940 173.932 176.117 -0.407 0.000 1.021 149 I CA -1.490 59.642 61.300 -0.280 0.000 1.224 149 I CB 1.164 39.104 38.000 -0.101 0.000 1.376 149 I HN 0.598 nan 8.210 nan 0.000 0.470 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 150 P CB 0.000 31.557 31.700 -0.238 0.000 0.726