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 1gy2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTLDTTWKEA TLPQVKAMLE KDTGKVSGDT VTYSGKTVHV VAAAVLPGFP DATA SEQUENCE FPSFEVHDKK NPTLEIPAGA TVDVTFINTN KGFGHSFDIT KKGPPYAVMP DATA SEQUENCE VIDPIVAGTG FSPVPKDGKF GYTNFTWHPT AGTYYYVCQI PGHAATGLFG DATA SEQUENCE KIVVK 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 T N 0.898 115.431 114.554 -0.036 0.000 2.855 2 T HA 0.640 4.990 4.350 0.000 0.000 0.281 2 T C 0.281 174.928 174.700 -0.088 0.000 1.007 2 T CA -0.450 61.621 62.100 -0.050 0.000 1.009 2 T CB 1.553 70.401 68.868 -0.033 0.000 0.983 2 T HN 0.460 nan 8.240 nan 0.000 0.455 3 L N 2.053 123.213 121.223 -0.104 0.000 2.418 3 L HA 0.322 4.662 4.340 0.000 0.000 0.265 3 L C 0.600 177.380 176.870 -0.149 0.000 1.143 3 L CA -0.798 53.947 54.840 -0.159 0.000 0.809 3 L CB 0.528 42.497 42.059 -0.150 0.000 1.124 3 L HN 0.638 nan 8.230 nan 0.000 0.456 4 D N 1.080 121.344 120.400 -0.226 0.000 2.338 4 D HA 0.034 4.674 4.640 0.000 0.000 0.255 4 D C 0.638 176.809 176.300 -0.214 0.000 1.237 4 D CA -0.102 53.760 54.000 -0.231 0.000 0.883 4 D CB 0.855 41.476 40.800 -0.298 0.000 1.087 4 D HN 0.594 nan 8.370 nan 0.000 0.485 5 T N -0.119 114.360 114.554 -0.125 0.000 3.182 5 T HA 0.206 4.557 4.350 0.000 0.000 0.277 5 T C 0.354 175.073 174.700 0.031 0.000 1.013 5 T CA -0.461 61.680 62.100 0.069 0.000 0.900 5 T CB -0.002 68.949 68.868 0.138 0.000 1.098 5 T HN 0.183 nan 8.240 nan 0.000 0.543 6 T N 2.407 116.774 114.554 -0.312 0.000 2.797 6 T HA 0.589 4.939 4.350 0.000 0.000 0.279 6 T C -1.442 172.956 174.700 -0.503 0.000 0.991 6 T CA -0.549 61.427 62.100 -0.207 0.000 0.979 6 T CB 0.839 69.629 68.868 -0.130 0.000 0.943 6 T HN 0.427 nan 8.240 nan 0.000 0.444 7 W N 1.936 123.209 121.300 -0.044 0.000 2.844 7 W HA 0.607 5.267 4.660 0.000 0.000 0.340 7 W C 0.147 176.550 176.519 -0.194 0.000 1.093 7 W CA -0.978 56.301 57.345 -0.110 0.000 1.212 7 W CB 1.355 30.791 29.460 -0.040 0.000 1.422 7 W HN 0.350 nan 8.180 nan 0.000 0.515 8 K N 1.098 121.372 120.400 -0.209 0.000 2.245 8 K HA 0.529 4.849 4.320 0.000 0.000 0.234 8 K C -0.470 176.027 176.600 -0.171 0.000 1.021 8 K CA -1.023 55.075 56.287 -0.315 0.000 0.898 8 K CB 1.333 33.438 32.500 -0.659 0.000 1.163 8 K HN 0.268 nan 8.250 nan 0.000 0.459 9 E N 0.277 120.509 120.200 0.054 0.000 2.222 9 E HA 0.539 4.889 4.350 0.000 0.000 0.267 9 E C -1.384 175.438 176.600 0.370 0.000 0.884 9 E CA -0.731 55.798 56.400 0.216 0.000 0.764 9 E CB 2.156 31.924 29.700 0.113 0.000 1.169 9 E HN 0.643 nan 8.360 nan 0.000 0.413 10 A N 1.633 124.684 122.820 0.385 0.000 2.422 10 A HA 0.600 4.920 4.320 0.000 0.000 0.302 10 A C 0.127 177.872 177.584 0.267 0.000 1.041 10 A CA -0.705 51.502 52.037 0.284 0.000 0.708 10 A CB 1.024 20.118 19.000 0.157 0.000 1.257 10 A HN 0.587 nan 8.150 nan 0.000 0.414 11 T N 0.137 114.802 114.554 0.186 0.000 2.754 11 T HA 0.345 4.695 4.350 0.000 0.000 0.286 11 T C 1.348 176.196 174.700 0.247 0.000 0.997 11 T CA -0.390 61.834 62.100 0.207 0.000 0.982 11 T CB 0.333 69.271 68.868 0.117 0.000 1.027 11 T HN 0.550 nan 8.240 nan 0.000 0.529 12 L N 0.903 122.294 121.223 0.280 0.000 2.012 12 L HA -0.012 4.328 4.340 0.000 0.000 0.210 12 L C -0.513 176.373 176.870 0.026 0.000 1.073 12 L CA 1.811 56.737 54.840 0.143 0.000 0.748 12 L CB -1.368 40.789 42.059 0.164 0.000 0.891 12 L HN 0.574 nan 8.230 nan 0.000 0.431 13 P HA -0.202 nan 4.420 nan 0.000 0.218 13 P C 1.357 178.645 177.300 -0.021 0.000 1.149 13 P CA 1.221 64.323 63.100 0.002 0.000 0.817 13 P CB -0.021 31.687 31.700 0.015 0.000 0.785 14 Q N -0.239 119.556 119.800 -0.009 0.000 2.079 14 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 14 Q C 1.930 177.863 176.000 -0.112 0.000 0.974 14 Q CA 1.292 57.067 55.803 -0.046 0.000 0.840 14 Q CB -0.447 28.280 28.738 -0.019 0.000 0.898 14 Q HN -0.001 nan 8.270 nan 0.000 0.430 15 V N 1.239 121.092 119.914 -0.102 0.000 2.287 15 V HA -0.302 3.818 4.120 0.000 0.000 0.248 15 V C 2.143 178.136 176.094 -0.167 0.000 1.053 15 V CA 2.159 64.355 62.300 -0.172 0.000 1.027 15 V CB -0.425 31.269 31.823 -0.214 0.000 0.646 15 V HN 0.351 nan 8.190 nan 0.000 0.447 16 K N 0.081 120.405 120.400 -0.126 0.000 2.057 16 K HA -0.130 4.190 4.320 0.000 0.000 0.207 16 K C 2.316 178.848 176.600 -0.113 0.000 1.049 16 K CA 1.458 57.678 56.287 -0.111 0.000 0.931 16 K CB -0.468 31.987 32.500 -0.075 0.000 0.714 16 K HN 0.476 nan 8.250 nan 0.000 0.440 17 A N 1.423 124.184 122.820 -0.099 0.000 1.883 17 A HA -0.202 4.118 4.320 0.000 0.000 0.217 17 A C 2.164 179.675 177.584 -0.121 0.000 1.186 17 A CA 1.685 53.667 52.037 -0.093 0.000 0.624 17 A CB -0.504 18.453 19.000 -0.071 0.000 0.822 17 A HN 0.194 nan 8.150 nan 0.000 0.444 18 M N -0.797 118.709 119.600 -0.156 0.000 2.117 18 M HA -0.102 4.378 4.480 0.000 0.000 0.262 18 M C 2.148 178.319 176.300 -0.214 0.000 1.065 18 M CA 1.326 56.513 55.300 -0.188 0.000 1.114 18 M CB -0.547 31.897 32.600 -0.261 0.000 1.361 18 M HN 0.381 nan 8.290 nan 0.000 0.408 19 L N -0.043 121.055 121.223 -0.207 0.000 2.079 19 L HA -0.221 4.119 4.340 0.000 0.000 0.210 19 L C 2.050 178.769 176.870 -0.252 0.000 1.081 19 L CA 1.362 56.069 54.840 -0.222 0.000 0.752 19 L CB -0.615 41.328 42.059 -0.192 0.000 0.896 19 L HN 0.355 nan 8.230 nan 0.000 0.433 20 E N -0.352 119.721 120.200 -0.212 0.000 2.418 20 E HA -0.137 4.214 4.350 0.000 0.000 0.197 20 E C 1.607 178.100 176.600 -0.179 0.000 1.026 20 E CA 0.316 56.593 56.400 -0.206 0.000 0.862 20 E CB 0.159 29.778 29.700 -0.135 0.000 0.799 20 E HN 0.273 nan 8.360 nan 0.000 0.518 21 K N 1.094 121.384 120.400 -0.183 0.000 2.459 21 K HA -0.004 4.317 4.320 0.000 0.000 0.193 21 K C 0.397 176.882 176.600 -0.193 0.000 1.030 21 K CA 0.191 56.391 56.287 -0.145 0.000 1.026 21 K CB -0.140 32.289 32.500 -0.117 0.000 0.809 21 K HN 0.161 nan 8.250 nan 0.000 0.504 22 D N 1.958 122.219 120.400 -0.231 0.000 2.450 22 D HA -0.061 4.579 4.640 0.000 0.000 0.247 22 D C 0.430 176.799 176.300 0.114 0.000 1.162 22 D CA 0.582 54.532 54.000 -0.083 0.000 0.879 22 D CB 1.035 41.827 40.800 -0.013 0.000 1.163 22 D HN 0.145 nan 8.370 nan 0.000 0.472 23 T N 0.745 115.425 114.554 0.209 0.000 3.163 23 T HA 0.302 4.653 4.350 0.000 0.000 0.252 23 T C 0.894 175.608 174.700 0.024 0.000 1.056 23 T CA -0.513 61.686 62.100 0.164 0.000 0.947 23 T CB 0.320 69.302 68.868 0.191 0.000 1.016 23 T HN 0.295 nan 8.240 nan 0.000 0.554 24 G N 1.299 109.977 108.800 -0.203 0.000 2.504 24 G HA2 0.539 4.499 3.960 0.000 0.000 0.288 24 G HA3 0.539 4.499 3.960 0.000 0.000 0.288 24 G C -0.631 173.906 174.900 -0.604 0.000 1.182 24 G CA -0.887 43.716 45.100 -0.827 0.000 0.894 24 G HN 0.222 nan 8.290 nan 0.000 0.521 25 K N 0.806 120.884 120.400 -0.536 0.000 2.265 25 K HA 0.372 4.692 4.320 0.000 0.000 0.267 25 K C -0.592 175.772 176.600 -0.393 0.000 0.994 25 K CA -0.739 55.305 56.287 -0.406 0.000 0.860 25 K CB 2.049 34.411 32.500 -0.231 0.000 1.099 25 K HN 0.170 nan 8.250 nan 0.000 0.448 26 V N 1.846 121.521 119.914 -0.398 0.000 2.530 26 V HA 0.193 4.314 4.120 0.000 0.000 0.282 26 V C 0.384 176.403 176.094 -0.124 0.000 1.048 26 V CA -0.225 61.931 62.300 -0.240 0.000 0.997 26 V CB 1.285 32.995 31.823 -0.187 0.000 0.987 26 V HN 0.808 nan 8.190 nan 0.000 0.477 27 S N 3.992 119.644 115.700 -0.079 0.000 2.746 27 S HA 0.641 5.112 4.470 0.000 0.000 0.273 27 S C 0.298 174.891 174.600 -0.012 0.000 1.172 27 S CA 0.451 58.626 58.200 -0.041 0.000 1.116 27 S CB 0.387 63.565 63.200 -0.038 0.000 1.057 27 S HN 1.733 nan 8.310 nan 0.000 0.483 28 G N 4.516 113.316 108.800 0.000 0.000 2.556 28 G HA2 -0.247 3.713 3.960 0.000 0.000 0.283 28 G HA3 -0.247 3.713 3.960 0.000 0.000 0.283 28 G C -0.111 174.807 174.900 0.030 0.000 1.177 28 G CA 0.464 45.574 45.100 0.017 0.000 0.978 28 G HN 0.658 nan 8.290 nan 0.000 0.554 29 D N 1.874 122.298 120.400 0.040 0.000 2.434 29 D HA 0.326 4.966 4.640 0.000 0.000 0.232 29 D C 0.563 176.903 176.300 0.066 0.000 1.166 29 D CA 0.928 54.964 54.000 0.059 0.000 0.830 29 D CB 0.133 40.971 40.800 0.064 0.000 0.960 29 D HN 0.335 nan 8.370 nan 0.000 0.497 30 T N -0.154 114.425 114.554 0.041 0.000 2.887 30 T HA 0.468 4.818 4.350 0.000 0.000 0.288 30 T C -0.140 174.555 174.700 -0.009 0.000 1.021 30 T CA -0.578 61.546 62.100 0.041 0.000 1.000 30 T CB 2.850 71.735 68.868 0.030 0.000 1.034 30 T HN -0.295 nan 8.240 nan 0.000 0.467 31 V N 2.842 122.755 119.914 -0.003 0.000 2.407 31 V HA 0.486 4.606 4.120 0.000 0.000 0.291 31 V C -0.065 175.927 176.094 -0.170 0.000 1.018 31 V CA -0.760 61.452 62.300 -0.147 0.000 0.842 31 V CB 1.723 33.470 31.823 -0.127 0.000 0.996 31 V HN 0.994 nan 8.190 nan 0.000 0.426 32 T N 4.913 119.300 114.554 -0.279 0.000 2.794 32 T HA 0.666 5.016 4.350 0.000 0.000 0.280 32 T C -0.909 173.601 174.700 -0.317 0.000 0.987 32 T CA -0.202 61.798 62.100 -0.167 0.000 0.993 32 T CB 0.711 69.526 68.868 -0.088 0.000 0.939 32 T HN 0.423 nan 8.240 nan 0.000 0.449 33 Y N 1.334 121.626 120.300 -0.013 0.000 2.446 33 Y HA 0.602 5.153 4.550 0.000 0.000 0.338 33 Y C 0.797 176.688 175.900 -0.015 0.000 1.055 33 Y CA -0.832 57.260 58.100 -0.013 0.000 1.101 33 Y CB 1.747 40.203 38.460 -0.006 0.000 1.221 33 Y HN 0.693 nan 8.280 nan 0.000 0.460 34 S N 0.332 116.104 115.700 0.119 0.000 2.569 34 S HA 0.944 5.414 4.470 0.000 0.000 0.280 34 S C -0.291 174.341 174.600 0.053 0.000 1.111 34 S CA -0.497 57.740 58.200 0.061 0.000 0.887 34 S CB 1.893 65.108 63.200 0.024 0.000 1.095 34 S HN 1.519 nan 8.310 nan 0.000 0.476 35 G N 1.498 110.316 108.800 0.029 0.000 2.541 35 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 35 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 35 G C 0.061 174.963 174.900 0.003 0.000 1.286 35 G CA -0.189 44.921 45.100 0.016 0.000 0.894 35 G HN 1.004 nan 8.290 nan 0.000 0.575 36 K N -1.538 118.859 120.400 -0.004 0.000 2.155 36 K HA 0.126 4.446 4.320 0.000 0.000 0.203 36 K C 0.727 177.310 176.600 -0.028 0.000 1.052 36 K CA 1.617 57.895 56.287 -0.015 0.000 0.948 36 K CB 0.075 32.569 32.500 -0.011 0.000 0.728 36 K HN 0.509 nan 8.250 nan 0.000 0.448 37 T N 2.133 116.673 114.554 -0.023 0.000 2.841 37 T HA 0.428 4.778 4.350 0.000 0.000 0.285 37 T C -0.875 173.812 174.700 -0.021 0.000 0.991 37 T CA -0.879 61.196 62.100 -0.043 0.000 0.966 37 T CB 1.928 70.770 68.868 -0.043 0.000 0.962 37 T HN 0.186 nan 8.240 nan 0.000 0.438 38 V N 0.382 120.270 119.914 -0.043 0.000 2.914 38 V HA 0.652 4.772 4.120 0.000 0.000 0.314 38 V C -1.011 175.083 176.094 0.000 0.000 1.084 38 V CA -0.954 61.355 62.300 0.014 0.000 0.963 38 V CB 2.095 33.919 31.823 0.002 0.000 1.025 38 V HN 1.044 nan 8.190 nan 0.000 0.432 39 H N 1.920 120.967 119.070 -0.038 0.000 2.708 39 H HA 0.716 5.272 4.556 0.000 0.000 0.320 39 H C -1.392 173.901 175.328 -0.058 0.000 0.991 39 H CA -0.726 55.275 56.048 -0.078 0.000 1.243 39 H CB 1.890 31.631 29.762 -0.035 0.000 1.446 39 H HN 0.728 nan 8.280 nan 0.000 0.502 40 V N 6.592 126.474 119.914 -0.053 0.000 2.407 40 V HA 0.153 4.273 4.120 0.000 0.000 0.278 40 V C -0.179 175.770 176.094 -0.241 0.000 1.037 40 V CA -0.589 61.599 62.300 -0.186 0.000 0.900 40 V CB 1.345 32.964 31.823 -0.342 0.000 0.983 40 V HN 0.484 nan 8.190 nan 0.000 0.459 41 V N 4.755 124.518 119.914 -0.252 0.000 2.350 41 V HA 0.775 4.896 4.120 0.000 0.000 0.285 41 V C 0.285 176.260 176.094 -0.198 0.000 1.014 41 V CA -0.431 61.697 62.300 -0.287 0.000 0.831 41 V CB 1.345 32.950 31.823 -0.362 0.000 1.000 41 V HN 0.960 nan 8.190 nan 0.000 0.433 42 A N 4.056 126.748 122.820 -0.214 0.000 2.355 42 A HA 1.006 5.326 4.320 0.000 0.000 0.324 42 A C -0.153 177.465 177.584 0.057 0.000 1.117 42 A CA -0.344 51.623 52.037 -0.116 0.000 0.785 42 A CB 1.717 20.512 19.000 -0.342 0.000 1.254 42 A HN 1.313 nan 8.150 nan 0.000 0.453 43 A N 0.762 123.665 122.820 0.138 0.000 2.414 43 A HA 0.777 5.097 4.320 0.000 0.000 0.306 43 A C -0.036 177.753 177.584 0.342 0.000 1.054 43 A CA -0.008 52.104 52.037 0.126 0.000 0.724 43 A CB 1.248 20.214 19.000 -0.057 0.000 1.267 43 A HN 2.215 nan 8.150 nan 0.000 0.418 44 A N 1.482 124.535 122.820 0.388 0.000 2.310 44 A HA 0.534 4.854 4.320 0.000 0.000 0.300 44 A C 0.411 178.017 177.584 0.036 0.000 1.269 44 A CA 0.132 52.323 52.037 0.256 0.000 0.909 44 A CB -0.818 18.391 19.000 0.348 0.000 1.144 44 A HN 2.085 nan 8.150 nan 0.000 0.540 45 V N 3.425 123.297 119.914 -0.070 0.000 5.981 45 V HA -0.213 3.907 4.120 0.000 0.000 0.233 45 V C 0.462 176.591 176.094 0.057 0.000 0.653 45 V CA 0.554 62.852 62.300 -0.003 0.000 0.677 45 V CB -2.264 29.596 31.823 0.061 0.000 0.632 45 V HN 0.761 nan 8.190 nan 0.000 0.464 46 L N 3.718 124.938 121.223 -0.005 0.000 2.483 46 L HA 0.224 4.564 4.340 0.000 0.000 0.276 46 L C -1.418 175.583 176.870 0.219 0.000 1.213 46 L CA -1.215 53.649 54.840 0.040 0.000 0.843 46 L CB 0.376 42.400 42.059 -0.060 0.000 1.107 46 L HN 0.274 nan 8.230 nan 0.000 0.487 47 P HA 0.016 nan 4.420 nan 0.000 0.262 47 P C 0.668 178.076 177.300 0.180 0.000 1.182 47 P CA 0.902 64.093 63.100 0.151 0.000 0.761 47 P CB 0.703 32.458 31.700 0.092 0.000 0.795 48 G N 1.430 110.294 108.800 0.106 0.000 2.234 48 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 48 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 48 G C -0.051 174.781 174.900 -0.114 0.000 0.997 48 G CA -0.546 44.536 45.100 -0.029 0.000 0.623 48 G HN 0.402 nan 8.290 nan 0.000 0.514 49 F N 2.200 122.163 119.950 0.021 0.000 2.403 49 F HA 0.617 5.144 4.527 0.000 0.000 0.326 49 F C -1.609 174.204 175.800 0.021 0.000 1.081 49 F CA -2.188 55.821 58.000 0.015 0.000 1.041 49 F CB 1.019 40.025 39.000 0.010 0.000 1.234 49 F HN -0.157 nan 8.300 nan 0.000 0.503 50 P HA 0.045 nan 4.420 nan 0.000 0.271 50 P C -1.006 176.350 177.300 0.094 0.000 1.218 50 P CA -0.119 63.048 63.100 0.111 0.000 0.780 50 P CB 0.321 32.057 31.700 0.061 0.000 0.901 51 F N 4.613 124.534 119.950 -0.048 0.000 2.408 51 F HA 0.551 5.078 4.527 0.000 0.000 0.344 51 F C -2.210 173.494 175.800 -0.160 0.000 1.112 51 F CA -2.262 55.660 58.000 -0.130 0.000 1.096 51 F CB 0.795 39.728 39.000 -0.112 0.000 1.129 51 F HN 0.207 nan 8.300 nan 0.000 0.486 52 P HA 0.491 nan 4.420 nan 0.000 0.304 52 P C -1.863 175.039 177.300 -0.663 0.000 1.365 52 P CA -0.539 61.842 63.100 -1.198 0.000 0.935 52 P CB 1.896 32.629 31.700 -1.611 0.000 1.091 53 S N 1.077 116.438 115.700 -0.566 0.000 2.570 53 S HA 0.728 5.198 4.470 0.000 0.000 0.270 53 S C -1.167 173.185 174.600 -0.413 0.000 1.149 53 S CA -0.737 57.219 58.200 -0.407 0.000 0.837 53 S CB 0.749 63.854 63.200 -0.158 0.000 1.124 53 S HN 0.100 nan 8.310 nan 0.000 0.465 54 F N 1.006 120.951 119.950 -0.009 0.000 2.421 54 F HA 0.667 5.194 4.527 0.000 0.000 0.337 54 F C 0.537 176.345 175.800 0.014 0.000 1.105 54 F CA -0.484 57.578 58.000 0.103 0.000 1.049 54 F CB 1.478 40.700 39.000 0.370 0.000 1.139 54 F HN 0.569 nan 8.300 nan 0.000 0.479 55 E N 1.482 121.740 120.200 0.097 0.000 2.166 55 E HA 0.664 5.014 4.350 0.000 0.000 0.275 55 E C -1.234 175.348 176.600 -0.030 0.000 0.941 55 E CA -0.458 55.857 56.400 -0.142 0.000 0.784 55 E CB 1.880 31.242 29.700 -0.564 0.000 1.115 55 E HN 0.276 nan 8.360 nan 0.000 0.399 56 V N 4.243 124.157 119.914 -0.001 0.000 2.569 56 V HA 0.219 4.339 4.120 0.000 0.000 0.301 56 V C -0.061 176.087 176.094 0.090 0.000 1.044 56 V CA -0.732 61.586 62.300 0.029 0.000 0.874 56 V CB 1.446 33.306 31.823 0.062 0.000 1.002 56 V HN 0.875 nan 8.190 nan 0.000 0.424 57 H N 3.298 122.334 119.070 -0.056 0.000 2.713 57 H HA -0.196 4.360 4.556 0.000 0.000 0.311 57 H C 1.043 176.353 175.328 -0.030 0.000 1.175 57 H CA 1.349 57.366 56.048 -0.052 0.000 1.143 57 H CB -0.635 29.092 29.762 -0.059 0.000 1.434 57 H HN 1.132 nan 8.280 nan 0.000 0.418 58 D N -1.409 118.995 120.400 0.007 0.000 3.090 58 D HA -0.153 4.487 4.640 0.000 0.000 0.215 58 D C -0.510 175.875 176.300 0.142 0.000 1.140 58 D CA 1.549 55.582 54.000 0.055 0.000 0.937 58 D CB -0.068 40.810 40.800 0.130 0.000 1.108 58 D HN 0.379 nan 8.370 nan 0.000 0.420 59 K N 0.418 120.863 120.400 0.075 0.000 2.267 59 K HA 0.390 4.710 4.320 0.000 0.000 0.246 59 K C 0.007 176.653 176.600 0.078 0.000 0.954 59 K CA -0.721 55.650 56.287 0.141 0.000 0.824 59 K CB 1.611 34.186 32.500 0.124 0.000 1.167 59 K HN -0.014 nan 8.250 nan 0.000 0.431 60 K N 2.598 123.099 120.400 0.167 0.000 2.276 60 K HA 0.072 4.392 4.320 0.000 0.000 0.285 60 K C -0.492 176.185 176.600 0.129 0.000 1.062 60 K CA -0.011 56.359 56.287 0.138 0.000 0.918 60 K CB 0.269 32.893 32.500 0.208 0.000 1.055 60 K HN 0.470 nan 8.250 nan 0.000 0.477 61 N N 2.664 121.465 118.700 0.168 0.000 2.698 61 N HA -0.159 4.581 4.740 0.000 0.000 0.258 61 N C -2.487 173.163 175.510 0.233 0.000 0.978 61 N CA 0.572 53.756 53.050 0.222 0.000 0.777 61 N CB -1.033 37.458 38.487 0.008 0.000 0.907 61 N HN 0.523 nan 8.380 nan 0.000 0.543 62 P HA 0.124 nan 4.420 nan 0.000 0.276 62 P C -0.093 177.380 177.300 0.289 0.000 1.244 62 P CA -0.076 63.159 63.100 0.225 0.000 0.801 62 P CB 0.697 32.503 31.700 0.177 0.000 1.006 63 T N 2.594 117.272 114.554 0.207 0.000 2.779 63 T HA 0.271 4.621 4.350 0.000 0.000 0.296 63 T C 0.318 175.149 174.700 0.219 0.000 0.938 63 T CA -0.066 62.161 62.100 0.213 0.000 1.119 63 T CB -0.331 68.624 68.868 0.144 0.000 0.891 63 T HN 0.167 nan 8.240 nan 0.000 0.526 64 L N 4.036 125.426 121.223 0.278 0.000 2.275 64 L HA 0.412 4.753 4.340 0.000 0.000 0.288 64 L C 0.579 177.601 176.870 0.255 0.000 1.046 64 L CA -0.687 54.336 54.840 0.306 0.000 0.805 64 L CB 0.782 43.029 42.059 0.312 0.000 1.193 64 L HN 0.471 nan 8.230 nan 0.000 0.426 65 E N 5.501 125.852 120.200 0.252 0.000 2.113 65 E HA 0.519 4.869 4.350 0.000 0.000 0.273 65 E C -0.712 176.022 176.600 0.223 0.000 0.924 65 E CA -0.282 56.227 56.400 0.182 0.000 0.764 65 E CB 2.548 32.314 29.700 0.110 0.000 1.104 65 E HN 0.473 nan 8.360 nan 0.000 0.406 66 I N 4.058 124.715 120.570 0.144 0.000 2.509 66 I HA 0.282 4.453 4.170 0.000 0.000 0.293 66 I C -2.378 173.750 176.117 0.019 0.000 1.020 66 I CA -2.604 58.741 61.300 0.076 0.000 1.088 66 I CB 2.411 40.398 38.000 -0.022 0.000 1.267 66 I HN 0.099 nan 8.210 nan 0.000 0.430 67 P HA 0.157 nan 4.420 nan 0.000 0.276 67 P C -0.618 176.645 177.300 -0.062 0.000 1.230 67 P CA -0.343 62.748 63.100 -0.016 0.000 0.776 67 P CB 0.725 32.420 31.700 -0.007 0.000 0.888 68 A N 3.057 125.849 122.820 -0.046 0.000 2.520 68 A HA 0.429 4.749 4.320 0.000 0.000 0.245 68 A C 1.540 179.082 177.584 -0.071 0.000 1.072 68 A CA 0.800 52.798 52.037 -0.064 0.000 0.761 68 A CB -1.354 17.629 19.000 -0.029 0.000 1.004 68 A HN 0.880 nan 8.150 nan 0.000 0.499 69 G N 0.670 109.410 108.800 -0.099 0.000 2.176 69 G HA2 0.138 4.098 3.960 0.000 0.000 0.253 69 G HA3 0.138 4.098 3.960 0.000 0.000 0.253 69 G C 0.617 175.473 174.900 -0.072 0.000 0.979 69 G CA 0.472 45.529 45.100 -0.072 0.000 0.641 69 G HN 2.182 nan 8.290 nan 0.000 0.530 70 A N 0.091 122.842 122.820 -0.114 0.000 2.386 70 A HA 0.657 4.977 4.320 0.000 0.000 0.248 70 A C 0.698 178.185 177.584 -0.161 0.000 1.082 70 A CA 1.069 53.039 52.037 -0.113 0.000 0.789 70 A CB 0.387 19.318 19.000 -0.115 0.000 1.025 70 A HN 0.721 nan 8.150 nan 0.000 0.490 71 T N 1.899 116.374 114.554 -0.132 0.000 2.729 71 T HA 0.414 4.765 4.350 0.000 0.000 0.296 71 T C -0.201 174.339 174.700 -0.267 0.000 0.928 71 T CA -0.041 61.912 62.100 -0.244 0.000 1.045 71 T CB 0.241 69.039 68.868 -0.117 0.000 0.902 71 T HN 0.387 nan 8.240 nan 0.000 0.500 72 V N 5.082 124.795 119.914 -0.334 0.000 2.333 72 V HA 0.262 4.382 4.120 0.000 0.000 0.274 72 V C -0.101 175.858 176.094 -0.225 0.000 1.028 72 V CA -0.967 61.196 62.300 -0.229 0.000 0.851 72 V CB 1.145 32.896 31.823 -0.121 0.000 1.000 72 V HN 0.768 nan 8.190 nan 0.000 0.456 73 D N 4.178 124.437 120.400 -0.234 0.000 2.313 73 D HA 0.405 5.045 4.640 0.000 0.000 0.239 73 D C -0.313 175.826 176.300 -0.267 0.000 1.142 73 D CA -0.004 53.824 54.000 -0.287 0.000 0.847 73 D CB 2.074 42.652 40.800 -0.370 0.000 1.082 73 D HN 0.265 nan 8.370 nan 0.000 0.480 74 V N 2.576 122.175 119.914 -0.526 0.000 2.398 74 V HA 0.357 4.477 4.120 0.000 0.000 0.286 74 V C 0.458 176.272 176.094 -0.467 0.000 1.026 74 V CA -0.515 61.408 62.300 -0.628 0.000 0.868 74 V CB 1.910 32.983 31.823 -1.250 0.000 0.982 74 V HN 0.445 nan 8.190 nan 0.000 0.443 75 T N 5.960 120.400 114.554 -0.191 0.000 2.758 75 T HA 0.517 4.867 4.350 0.000 0.000 0.285 75 T C -0.853 173.799 174.700 -0.079 0.000 0.981 75 T CA -0.108 61.967 62.100 -0.043 0.000 0.965 75 T CB 0.625 69.534 68.868 0.068 0.000 0.927 75 T HN 0.446 nan 8.240 nan 0.000 0.448 76 F N 5.152 125.033 119.950 -0.116 0.000 2.467 76 F HA 0.700 5.227 4.527 0.000 0.000 0.336 76 F C -1.221 174.709 175.800 0.216 0.000 1.123 76 F CA -1.849 56.096 58.000 -0.092 0.000 0.964 76 F CB 0.522 39.487 39.000 -0.058 0.000 1.136 76 F HN 0.419 nan 8.300 nan 0.000 0.447 77 I N 5.778 126.068 120.570 -0.466 0.000 2.433 77 I HA 0.285 4.455 4.170 0.000 0.000 0.292 77 I C -0.510 175.274 176.117 -0.555 0.000 1.001 77 I CA -0.713 60.382 61.300 -0.342 0.000 1.119 77 I CB 1.885 39.795 38.000 -0.150 0.000 1.289 77 I HN 0.612 nan 8.210 nan 0.000 0.438 78 N N 4.292 122.803 118.700 -0.314 0.000 2.485 78 N HA 0.169 4.910 4.740 0.000 0.000 0.243 78 N C 0.336 175.931 175.510 0.142 0.000 0.987 78 N CA -0.268 52.748 53.050 -0.057 0.000 0.940 78 N CB 0.948 39.471 38.487 0.061 0.000 1.122 78 N HN 0.782 nan 8.380 nan 0.000 0.509 79 T N -0.425 114.178 114.554 0.081 0.000 3.145 79 T HA 0.094 4.444 4.350 0.000 0.000 0.255 79 T C 0.322 175.164 174.700 0.235 0.000 1.039 79 T CA -0.390 61.710 62.100 -0.000 0.000 0.928 79 T CB -0.309 68.381 68.868 -0.297 0.000 1.029 79 T HN 0.303 nan 8.240 nan 0.000 0.554 80 N N 2.412 121.317 118.700 0.342 0.000 2.462 80 N HA 0.229 4.969 4.740 0.000 0.000 0.242 80 N C -0.559 175.205 175.510 0.424 0.000 1.010 80 N CA -0.463 52.835 53.050 0.413 0.000 0.939 80 N CB 0.567 39.389 38.487 0.557 0.000 1.127 80 N HN 0.288 nan 8.380 nan 0.000 0.509 81 K N 1.775 122.373 120.400 0.330 0.000 2.524 81 K HA 0.156 4.476 4.320 0.000 0.000 0.279 81 K C 1.013 177.695 176.600 0.137 0.000 0.993 81 K CA 0.939 57.346 56.287 0.201 0.000 1.030 81 K CB 0.269 32.852 32.500 0.138 0.000 0.891 81 K HN 0.805 nan 8.250 nan 0.000 0.488 82 G N 1.990 110.762 108.800 -0.047 0.000 2.176 82 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 82 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 82 G C -0.317 174.197 174.900 -0.643 0.000 0.979 82 G CA -0.189 44.697 45.100 -0.356 0.000 0.641 82 G HN 0.474 nan 8.290 nan 0.000 0.530 83 F N -0.571 119.363 119.950 -0.027 0.000 2.588 83 F HA 0.659 5.186 4.527 0.000 0.000 0.314 83 F C 0.787 176.483 175.800 -0.174 0.000 1.069 83 F CA -0.370 57.537 58.000 -0.155 0.000 0.931 83 F CB 2.171 40.955 39.000 -0.361 0.000 1.260 83 F HN 0.131 nan 8.300 nan 0.000 0.465 84 G N 0.791 109.596 108.800 0.008 0.000 4.873 84 G HA2 0.184 4.144 3.960 0.000 0.000 0.314 84 G HA3 0.184 4.144 3.960 0.000 0.000 0.314 84 G C -0.449 174.598 174.900 0.245 0.000 1.426 84 G CA -0.338 44.792 45.100 0.050 0.000 1.136 84 G HN 0.539 nan 8.290 nan 0.000 0.589 85 H N 0.936 120.274 119.070 0.446 0.000 2.929 85 H HA 0.144 4.700 4.556 0.000 0.000 0.358 85 H C 0.892 176.623 175.328 0.672 0.000 1.111 85 H CA 0.936 57.320 56.048 0.559 0.000 1.409 85 H CB 1.293 31.396 29.762 0.568 0.000 1.373 85 H HN 0.479 nan 8.280 nan 0.000 0.610 86 S N 1.521 117.629 115.700 0.681 0.000 2.704 86 S HA 0.569 5.039 4.470 0.000 0.000 0.305 86 S C -0.771 173.927 174.600 0.164 0.000 1.107 86 S CA -0.898 57.563 58.200 0.436 0.000 0.993 86 S CB 1.884 65.155 63.200 0.117 0.000 1.110 86 S HN 0.487 nan 8.310 nan 0.000 0.534 87 F N 1.121 120.850 119.950 -0.368 0.000 2.716 87 F HA 0.468 4.995 4.527 0.000 0.000 0.354 87 F C -1.655 173.917 175.800 -0.381 0.000 1.168 87 F CA -0.564 57.046 58.000 -0.650 0.000 1.045 87 F CB 1.128 39.261 39.000 -1.445 0.000 1.311 87 F HN 0.613 nan 8.300 nan 0.000 0.477 88 D N 7.324 127.445 120.400 -0.464 0.000 2.502 88 D HA 0.414 5.055 4.640 0.000 0.000 0.249 88 D C -0.340 175.708 176.300 -0.419 0.000 1.092 88 D CA -0.136 53.636 54.000 -0.379 0.000 0.839 88 D CB 2.879 43.516 40.800 -0.272 0.000 1.264 88 D HN 0.391 nan 8.370 nan 0.000 0.511 89 I N 1.242 121.569 120.570 -0.404 0.000 2.353 89 I HA 0.279 4.449 4.170 0.000 0.000 0.293 89 I C 0.663 176.654 176.117 -0.210 0.000 0.992 89 I CA -0.032 61.039 61.300 -0.382 0.000 1.268 89 I CB 1.740 39.309 38.000 -0.718 0.000 1.387 89 I HN 0.124 nan 8.210 nan 0.000 0.478 90 T N 4.027 118.574 114.554 -0.013 0.000 2.868 90 T HA 0.323 4.673 4.350 0.000 0.000 0.306 90 T C 0.423 175.290 174.700 0.277 0.000 1.224 90 T CA -0.703 61.459 62.100 0.104 0.000 1.012 90 T CB 1.703 70.595 68.868 0.041 0.000 1.221 90 T HN 0.631 nan 8.240 nan 0.000 0.499 91 K N 0.801 121.344 120.400 0.238 0.000 2.365 91 K HA 0.161 4.481 4.320 0.000 0.000 0.197 91 K C 0.424 177.139 176.600 0.191 0.000 1.042 91 K CA 0.312 56.700 56.287 0.168 0.000 0.987 91 K CB 0.183 32.724 32.500 0.068 0.000 0.779 91 K HN 0.212 nan 8.250 nan 0.000 0.484 92 K N 1.827 122.320 120.400 0.155 0.000 2.379 92 K HA 0.113 4.433 4.320 0.000 0.000 0.284 92 K C 0.395 176.999 176.600 0.005 0.000 1.044 92 K CA 0.029 56.365 56.287 0.082 0.000 0.974 92 K CB 1.247 33.799 32.500 0.087 0.000 0.962 92 K HN 0.112 nan 8.250 nan 0.000 0.474 93 G N 3.772 112.388 108.800 -0.307 0.000 2.511 93 G HA2 0.458 4.418 3.960 0.000 0.000 0.316 93 G HA3 0.458 4.418 3.960 0.000 0.000 0.316 93 G C -2.385 171.771 174.900 -1.240 0.000 1.210 93 G CA -1.063 43.412 45.100 -1.042 0.000 0.969 93 G HN 0.314 nan 8.290 nan 0.000 0.492 94 P HA 0.316 nan 4.420 nan 0.000 0.276 94 P C -2.352 174.465 177.300 -0.805 0.000 1.261 94 P CA -0.906 61.225 63.100 -1.614 0.000 0.800 94 P CB 0.296 31.060 31.700 -1.560 0.000 1.066 95 P HA 0.268 nan 4.420 nan 0.000 0.274 95 P C -1.052 175.853 177.300 -0.658 0.000 1.246 95 P CA 0.088 62.850 63.100 -0.563 0.000 0.795 95 P CB 0.156 31.719 31.700 -0.229 0.000 1.006 96 Y N -0.610 119.557 120.300 -0.221 0.000 2.446 96 Y HA 0.551 5.101 4.550 0.001 0.000 0.338 96 Y C 0.926 176.782 175.900 -0.074 0.000 1.055 96 Y CA -0.954 57.049 58.100 -0.163 0.000 1.101 96 Y CB 1.208 39.566 38.460 -0.170 0.000 1.221 96 Y HN 0.455 nan 8.280 nan 0.000 0.460 97 A N 1.581 124.470 122.820 0.116 0.000 2.327 97 A HA 0.308 4.628 4.320 0.000 0.000 0.255 97 A C 1.172 178.804 177.584 0.081 0.000 1.099 97 A CA -0.300 51.779 52.037 0.070 0.000 0.801 97 A CB -0.018 19.008 19.000 0.044 0.000 1.062 97 A HN 0.765 nan 8.150 nan 0.000 0.496 98 V N 0.284 120.235 119.914 0.061 0.000 2.332 98 V HA -0.208 3.913 4.120 0.000 0.000 0.248 98 V C 1.386 177.508 176.094 0.047 0.000 1.055 98 V CA 1.734 64.070 62.300 0.060 0.000 1.038 98 V CB -0.586 31.267 31.823 0.050 0.000 0.651 98 V HN 0.698 nan 8.190 nan 0.000 0.450 99 M N 2.069 121.692 119.600 0.038 0.000 2.206 99 M HA 0.294 4.774 4.480 0.000 0.000 0.353 99 M C -2.426 173.891 176.300 0.028 0.000 1.242 99 M CA -1.642 53.677 55.300 0.031 0.000 1.179 99 M CB 1.323 33.940 32.600 0.027 0.000 1.374 99 M HN 0.092 nan 8.290 nan 0.000 0.427 100 P HA 0.105 nan 4.420 nan 0.000 0.271 100 P C -0.596 176.703 177.300 -0.001 0.000 1.216 100 P CA -0.255 62.846 63.100 0.002 0.000 0.771 100 P CB 0.964 32.566 31.700 -0.164 0.000 0.864 101 V N 5.872 125.817 119.914 0.053 0.000 2.353 101 V HA 0.118 4.238 4.120 0.000 0.000 0.264 101 V C 1.421 177.537 176.094 0.036 0.000 1.049 101 V CA 0.139 62.458 62.300 0.031 0.000 0.896 101 V CB -0.019 31.822 31.823 0.030 0.000 1.025 101 V HN 0.547 nan 8.190 nan 0.000 0.475 102 I N -0.427 120.135 120.570 -0.014 0.000 4.442 102 I HA 0.466 4.636 4.170 0.000 0.000 0.331 102 I C 0.023 176.128 176.117 -0.020 0.000 1.364 102 I CA -0.333 60.952 61.300 -0.025 0.000 1.207 102 I CB 0.712 38.639 38.000 -0.121 0.000 1.298 102 I HN 0.288 nan 8.210 nan 0.000 0.463 103 D N 5.478 125.867 120.400 -0.018 0.000 2.414 103 D HA 0.275 4.916 4.640 0.000 0.000 0.242 103 D C -2.163 174.141 176.300 0.007 0.000 1.129 103 D CA -0.833 53.159 54.000 -0.014 0.000 0.885 103 D CB 0.779 41.571 40.800 -0.012 0.000 1.198 103 D HN 0.198 nan 8.370 nan 0.000 0.437 104 P HA 0.318 nan 4.420 nan 0.000 0.288 104 P C -0.215 177.081 177.300 -0.007 0.000 1.267 104 P CA -0.480 62.622 63.100 0.002 0.000 0.815 104 P CB 0.826 32.537 31.700 0.018 0.000 0.989 105 I N 2.829 123.370 120.570 -0.047 0.000 2.379 105 I HA -0.022 4.148 4.170 0.000 0.000 0.290 105 I C 1.890 177.955 176.117 -0.088 0.000 1.063 105 I CA -0.279 60.965 61.300 -0.093 0.000 1.351 105 I CB 1.159 39.072 38.000 -0.145 0.000 1.410 105 I HN 0.207 nan 8.210 nan 0.000 0.505 106 V N 3.851 123.713 119.914 -0.085 0.000 2.871 106 V HA 0.345 4.465 4.120 0.000 0.000 0.256 106 V C 0.769 176.774 176.094 -0.148 0.000 1.082 106 V CA 0.947 63.223 62.300 -0.040 0.000 1.105 106 V CB -0.501 31.382 31.823 0.101 0.000 0.713 106 V HN 0.786 nan 8.190 nan 0.000 0.473 107 A N -1.830 120.782 122.820 -0.345 0.000 2.583 107 A HA 0.810 5.131 4.320 0.000 0.000 0.298 107 A C -0.263 176.946 177.584 -0.624 0.000 1.055 107 A CA 0.093 51.883 52.037 -0.412 0.000 0.714 107 A CB 0.754 19.521 19.000 -0.388 0.000 1.277 107 A HN 1.792 nan 8.150 nan 0.000 0.406 108 G N -0.445 107.760 108.800 -0.991 0.000 2.343 108 G HA2 0.686 4.646 3.960 0.000 0.000 0.289 108 G HA3 0.686 4.646 3.960 0.000 0.000 0.289 108 G C -0.393 174.033 174.900 -0.791 0.000 1.295 108 G CA 0.769 45.244 45.100 -1.042 0.000 0.869 108 G HN 2.227 nan 8.290 nan 0.000 0.522 109 T N -1.907 112.397 114.554 -0.417 0.000 2.949 109 T HA 0.818 5.168 4.350 0.000 0.000 0.287 109 T C 0.940 175.617 174.700 -0.039 0.000 1.034 109 T CA 0.562 62.571 62.100 -0.153 0.000 1.018 109 T CB 1.596 70.563 68.868 0.164 0.000 1.135 109 T HN 1.807 nan 8.240 nan 0.000 0.532 110 G N -0.074 108.789 108.800 0.106 0.000 2.509 110 G HA2 0.524 4.484 3.960 0.000 0.000 0.269 110 G HA3 0.524 4.484 3.960 0.000 0.000 0.269 110 G C -0.734 174.262 174.900 0.161 0.000 1.416 110 G CA -1.051 44.048 45.100 -0.001 0.000 1.052 110 G HN 0.596 nan 8.290 nan 0.000 0.542 111 F N 0.857 120.966 119.950 0.264 0.000 2.538 111 F HA 0.284 4.811 4.527 0.000 0.000 0.371 111 F C 1.528 177.301 175.800 -0.044 0.000 1.087 111 F CA -0.569 57.527 58.000 0.161 0.000 1.250 111 F CB 0.605 39.645 39.000 0.067 0.000 1.110 111 F HN 0.357 nan 8.300 nan 0.000 0.570 112 S N 3.478 119.140 115.700 -0.063 0.000 2.632 112 S HA 0.574 5.045 4.470 0.000 0.000 0.267 112 S C -2.714 171.543 174.600 -0.573 0.000 1.276 112 S CA -1.471 56.148 58.200 -0.969 0.000 0.998 112 S CB 0.844 63.674 63.200 -0.616 0.000 0.953 112 S HN 0.273 nan 8.310 nan 0.000 0.547 113 P HA 0.241 nan 4.420 nan 0.000 0.271 113 P C -0.167 177.035 177.300 -0.163 0.000 1.218 113 P CA -0.683 62.229 63.100 -0.314 0.000 0.780 113 P CB 0.322 31.869 31.700 -0.255 0.000 0.901 114 V N 0.221 120.072 119.914 -0.105 0.000 2.686 114 V HA 0.375 4.495 4.120 0.000 0.000 0.295 114 V C -2.353 173.708 176.094 -0.055 0.000 1.055 114 V CA -2.151 60.117 62.300 -0.053 0.000 1.050 114 V CB -0.379 31.396 31.823 -0.080 0.000 0.984 114 V HN 0.389 nan 8.190 nan 0.000 0.482 115 P HA 0.262 nan 4.420 nan 0.000 0.266 115 P C -0.766 176.427 177.300 -0.177 0.000 1.195 115 P CA 0.087 63.105 63.100 -0.136 0.000 0.768 115 P CB 0.311 31.979 31.700 -0.054 0.000 0.838 116 K N 2.351 122.602 120.400 -0.248 0.000 2.589 116 K HA 0.177 4.497 4.320 0.000 0.000 0.253 116 K C -1.196 175.291 176.600 -0.187 0.000 0.974 116 K CA -0.418 55.767 56.287 -0.171 0.000 0.835 116 K CB 0.879 33.308 32.500 -0.118 0.000 1.272 116 K HN 0.339 nan 8.250 nan 0.000 0.444 117 D N 3.151 123.461 120.400 -0.150 0.000 2.716 117 D HA -0.159 4.481 4.640 0.000 0.000 0.239 117 D C 0.643 176.858 176.300 -0.143 0.000 1.125 117 D CA 1.996 55.926 54.000 -0.115 0.000 0.681 117 D CB -1.188 39.564 40.800 -0.081 0.000 1.070 117 D HN 1.109 nan 8.370 nan 0.000 0.432 118 G N -0.555 108.121 108.800 -0.208 0.000 2.175 118 G HA2 -0.384 3.576 3.960 0.000 0.000 0.265 118 G HA3 -0.384 3.576 3.960 0.000 0.000 0.265 118 G C 0.300 174.979 174.900 -0.368 0.000 0.979 118 G CA 1.023 45.989 45.100 -0.224 0.000 0.663 118 G HN 0.515 nan 8.290 nan 0.000 0.533 119 K N -0.699 119.420 120.400 -0.469 0.000 2.259 119 K HA 0.694 5.014 4.320 0.000 0.000 0.252 119 K C -0.876 175.396 176.600 -0.547 0.000 0.936 119 K CA -0.750 55.326 56.287 -0.351 0.000 0.810 119 K CB 1.267 33.702 32.500 -0.107 0.000 1.143 119 K HN 0.057 nan 8.250 nan 0.000 0.427 120 F N 0.140 120.135 119.950 0.076 0.000 2.495 120 F HA 0.372 4.900 4.527 0.000 0.000 0.327 120 F C 0.946 176.832 175.800 0.143 0.000 1.103 120 F CA -0.916 57.132 58.000 0.079 0.000 0.949 120 F CB 1.798 40.837 39.000 0.065 0.000 1.142 120 F HN 0.542 nan 8.300 nan 0.000 0.457 121 G N 1.878 110.825 108.800 0.245 0.000 2.403 121 G HA2 0.402 4.362 3.960 0.000 0.000 0.259 121 G HA3 0.402 4.362 3.960 0.000 0.000 0.259 121 G C -1.594 173.540 174.900 0.390 0.000 1.244 121 G CA -0.128 45.104 45.100 0.219 0.000 0.849 121 G HN 0.715 nan 8.290 nan 0.000 0.532 122 Y N -0.955 119.576 120.300 0.385 0.000 2.625 122 Y HA 0.827 5.378 4.550 0.000 0.000 0.338 122 Y C -0.521 175.569 175.900 0.317 0.000 1.123 122 Y CA -1.275 57.021 58.100 0.328 0.000 1.046 122 Y CB 1.679 40.211 38.460 0.119 0.000 1.299 122 Y HN 0.709 nan 8.280 nan 0.000 0.464 123 T N 0.995 115.658 114.554 0.182 0.000 2.840 123 T HA 0.493 4.843 4.350 0.000 0.000 0.317 123 T C -2.035 172.693 174.700 0.048 0.000 1.401 123 T CA -0.982 61.035 62.100 -0.139 0.000 1.028 123 T CB 1.384 69.832 68.868 -0.699 0.000 1.317 123 T HN 0.865 nan 8.240 nan 0.000 0.495 124 N N 1.373 120.072 118.700 -0.002 0.000 2.321 124 N HA 0.775 5.515 4.740 0.000 0.000 0.299 124 N C -1.185 174.351 175.510 0.043 0.000 1.048 124 N CA -0.764 52.285 53.050 -0.002 0.000 0.836 124 N CB 1.595 40.078 38.487 -0.006 0.000 1.269 124 N HN 0.543 nan 8.380 nan 0.000 0.486 125 F N -1.424 118.477 119.950 -0.082 0.000 2.664 125 F HA 0.751 5.278 4.527 0.000 0.000 0.317 125 F C -0.669 175.098 175.800 -0.055 0.000 1.108 125 F CA -1.008 56.946 58.000 -0.078 0.000 0.957 125 F CB 1.202 40.147 39.000 -0.091 0.000 1.365 125 F HN 0.279 nan 8.300 nan 0.000 0.475 126 T N -1.637 113.011 114.554 0.157 0.000 2.887 126 T HA 0.602 4.952 4.350 0.000 0.000 0.288 126 T C -2.009 172.814 174.700 0.205 0.000 1.021 126 T CA -0.378 61.730 62.100 0.014 0.000 1.000 126 T CB 2.010 70.858 68.868 -0.033 0.000 1.034 126 T HN 0.970 nan 8.240 nan 0.000 0.467 127 W N 2.093 123.268 121.300 -0.209 0.000 2.998 127 W HA 0.591 5.251 4.660 0.000 0.000 0.335 127 W C -1.774 174.515 176.519 -0.383 0.000 1.110 127 W CA -1.306 55.950 57.345 -0.148 0.000 1.230 127 W CB 1.254 30.675 29.460 -0.065 0.000 1.405 127 W HN 0.919 nan 8.180 nan 0.000 0.493 128 H N 5.381 124.338 119.070 -0.187 0.000 2.530 128 H HA 0.341 4.897 4.556 0.000 0.000 0.246 128 H C -2.037 172.939 175.328 -0.586 0.000 1.346 128 H CA -1.409 54.431 56.048 -0.345 0.000 1.424 128 H CB 0.484 30.167 29.762 -0.132 0.000 1.445 128 H HN 0.012 nan 8.280 nan 0.000 0.511 129 P HA 0.088 nan 4.420 nan 0.000 0.278 129 P C 0.308 177.383 177.300 -0.374 0.000 1.238 129 P CA -0.379 62.138 63.100 -0.973 0.000 0.794 129 P CB 1.782 32.409 31.700 -1.789 0.000 0.955 130 T N 0.483 114.970 114.554 -0.111 0.000 2.927 130 T HA 0.558 4.909 4.350 0.000 0.000 0.281 130 T C 0.088 174.847 174.700 0.098 0.000 0.998 130 T CA -0.557 61.545 62.100 0.004 0.000 1.019 130 T CB 0.312 69.216 68.868 0.060 0.000 1.061 130 T HN 0.510 nan 8.240 nan 0.000 0.518 131 A N 1.393 124.250 122.820 0.063 0.000 2.561 131 A HA 0.561 4.882 4.320 0.000 0.000 0.234 131 A C 0.970 178.611 177.584 0.094 0.000 1.055 131 A CA 0.601 52.684 52.037 0.078 0.000 0.756 131 A CB -1.071 17.948 19.000 0.033 0.000 0.986 131 A HN 1.699 nan 8.150 nan 0.000 0.505 132 G N -0.387 108.455 108.800 0.069 0.000 2.356 132 G HA2 0.525 4.485 3.960 0.000 0.000 0.300 132 G HA3 0.525 4.485 3.960 0.000 0.000 0.300 132 G C -0.457 174.328 174.900 -0.191 0.000 1.331 132 G CA 0.086 45.113 45.100 -0.122 0.000 0.905 132 G HN 1.883 nan 8.290 nan 0.000 0.587 133 T N -1.247 113.095 114.554 -0.352 0.000 2.823 133 T HA 0.815 5.165 4.350 0.000 0.000 0.279 133 T C -0.854 173.520 174.700 -0.544 0.000 0.998 133 T CA -0.396 61.533 62.100 -0.285 0.000 0.994 133 T CB 1.179 69.940 68.868 -0.178 0.000 0.960 133 T HN 0.690 nan 8.240 nan 0.000 0.448 134 Y N 1.276 121.473 120.300 -0.171 0.000 2.665 134 Y HA 0.710 5.260 4.550 0.000 0.000 0.336 134 Y C -0.913 174.668 175.900 -0.532 0.000 1.085 134 Y CA -1.263 56.756 58.100 -0.135 0.000 1.096 134 Y CB 1.674 40.195 38.460 0.101 0.000 1.301 134 Y HN 0.673 nan 8.280 nan 0.000 0.493 135 Y N -0.409 120.014 120.300 0.205 0.000 2.524 135 Y HA 0.447 4.997 4.550 0.000 0.000 0.347 135 Y C -1.232 174.646 175.900 -0.037 0.000 1.005 135 Y CA -1.583 56.561 58.100 0.073 0.000 1.025 135 Y CB 1.657 40.159 38.460 0.070 0.000 1.275 135 Y HN 0.446 nan 8.280 nan 0.000 0.460 136 Y N 1.099 121.376 120.300 -0.040 0.000 2.331 136 Y HA 0.791 5.341 4.550 0.000 0.000 0.338 136 Y C -0.770 174.951 175.900 -0.298 0.000 0.992 136 Y CA -1.646 56.143 58.100 -0.519 0.000 1.121 136 Y CB 0.898 38.713 38.460 -1.075 0.000 1.184 136 Y HN 0.404 nan 8.280 nan 0.000 0.469 137 V N 0.776 120.521 119.914 -0.280 0.000 3.114 137 V HA 0.652 4.772 4.120 0.000 0.000 0.308 137 V C -0.829 175.280 176.094 0.026 0.000 1.168 137 V CA -1.328 60.938 62.300 -0.056 0.000 1.015 137 V CB 1.323 32.958 31.823 -0.314 0.000 1.050 137 V HN 1.202 nan 8.190 nan 0.000 0.433 138 C N 2.547 121.960 119.300 0.189 0.000 2.365 138 C HA 0.517 4.977 4.460 0.000 0.000 0.351 138 C C 1.284 176.339 174.990 0.109 0.000 1.240 138 C CA -0.038 59.121 59.018 0.235 0.000 2.062 138 C CB 1.180 29.124 27.740 0.340 0.000 2.387 138 C HN 1.056 nan 8.230 nan 0.000 0.537 139 Q N 2.928 122.809 119.800 0.135 0.000 2.392 139 Q HA 0.227 4.567 4.340 0.000 0.000 0.203 139 Q C 0.118 176.266 176.000 0.247 0.000 0.917 139 Q CA 0.266 56.139 55.803 0.115 0.000 0.939 139 Q CB 0.193 28.942 28.738 0.019 0.000 1.063 139 Q HN 0.749 nan 8.270 nan 0.000 0.516 140 I N 3.600 124.334 120.570 0.274 0.000 2.741 140 I HA -0.019 4.151 4.170 0.000 0.000 0.288 140 I C -2.081 173.941 176.117 -0.158 0.000 1.192 140 I CA -1.674 59.607 61.300 -0.032 0.000 1.426 140 I CB 0.190 37.959 38.000 -0.384 0.000 1.367 140 I HN -0.181 nan 8.210 nan 0.000 0.563 141 P HA -0.055 nan 4.420 nan 0.000 0.260 141 P C 0.840 178.127 177.300 -0.021 0.000 1.172 141 P CA 0.958 64.036 63.100 -0.037 0.000 0.760 141 P CB 0.469 32.155 31.700 -0.023 0.000 0.773 142 G N 2.133 110.968 108.800 0.059 0.000 2.253 142 G HA2 -0.344 3.616 3.960 0.000 0.000 0.251 142 G HA3 -0.344 3.616 3.960 0.000 0.000 0.251 142 G C 1.117 176.153 174.900 0.226 0.000 0.998 142 G CA 0.398 45.579 45.100 0.135 0.000 0.621 142 G HN 0.651 nan 8.290 nan 0.000 0.524 143 H N 0.326 119.426 119.070 0.049 0.000 2.326 143 H HA 0.173 4.729 4.556 0.000 0.000 0.301 143 H C 3.092 178.416 175.328 -0.006 0.000 1.081 143 H CA 1.204 57.239 56.048 -0.021 0.000 1.334 143 H CB 0.030 29.783 29.762 -0.016 0.000 1.385 143 H HN 0.559 nan 8.280 nan 0.000 0.504 144 A N 1.334 124.260 122.820 0.176 0.000 1.902 144 A HA -0.127 4.193 4.320 0.000 0.000 0.217 144 A C 2.547 180.338 177.584 0.346 0.000 1.181 144 A CA 1.345 53.509 52.037 0.211 0.000 0.623 144 A CB -0.830 18.116 19.000 -0.090 0.000 0.818 144 A HN 0.468 nan 8.150 nan 0.000 0.443 145 A N -0.413 122.546 122.820 0.231 0.000 2.019 145 A HA -0.053 4.267 4.320 0.000 0.000 0.219 145 A C 2.028 179.714 177.584 0.171 0.000 1.164 145 A CA 2.136 54.290 52.037 0.195 0.000 0.644 145 A CB -0.959 18.122 19.000 0.135 0.000 0.805 145 A HN 0.819 nan 8.150 nan 0.000 0.449 146 T N -5.244 109.392 114.554 0.138 0.000 3.176 146 T HA 0.483 4.834 4.350 0.000 0.000 0.263 146 T C 1.001 175.695 174.700 -0.011 0.000 1.021 146 T CA 0.850 62.989 62.100 0.066 0.000 0.905 146 T CB 0.298 69.196 68.868 0.050 0.000 1.057 146 T HN 1.558 nan 8.240 nan 0.000 0.558 147 G N 1.100 109.928 108.800 0.047 0.000 2.192 147 G HA2 -0.160 3.800 3.960 0.000 0.000 0.193 147 G HA3 -0.160 3.800 3.960 0.000 0.000 0.193 147 G C -0.079 174.590 174.900 -0.384 0.000 0.999 147 G CA -0.238 44.751 45.100 -0.186 0.000 0.659 147 G HN 0.541 nan 8.290 nan 0.000 0.503 148 L N 2.619 123.727 121.223 -0.191 0.000 2.391 148 L HA 0.703 5.044 4.340 0.000 0.000 0.249 148 L C -0.084 176.811 176.870 0.041 0.000 1.308 148 L CA -1.042 53.615 54.840 -0.306 0.000 1.209 148 L CB -1.609 40.190 42.059 -0.433 0.000 1.401 148 L HN 0.452 nan 8.230 nan 0.000 0.416 149 F N -0.295 119.658 119.950 0.005 0.000 2.741 149 F HA 0.887 5.414 4.527 0.000 0.000 0.311 149 F C -0.147 175.540 175.800 -0.188 0.000 1.149 149 F CA -0.658 57.334 58.000 -0.013 0.000 0.930 149 F CB 0.733 39.776 39.000 0.070 0.000 1.312 149 F HN 0.150 nan 8.300 nan 0.000 0.450 150 G N 0.722 109.225 108.800 -0.494 0.000 2.708 150 G HA2 0.562 4.522 3.960 0.000 0.000 0.289 150 G HA3 0.562 4.522 3.960 0.000 0.000 0.289 150 G C -2.453 172.266 174.900 -0.302 0.000 1.416 150 G CA -1.228 43.505 45.100 -0.613 0.000 0.829 150 G HN 0.849 nan 8.290 nan 0.000 0.480 151 K N -0.251 120.185 120.400 0.061 0.000 2.156 151 K HA 0.729 5.049 4.320 0.000 0.000 0.254 151 K C -0.994 175.702 176.600 0.160 0.000 0.950 151 K CA -0.721 55.589 56.287 0.039 0.000 0.849 151 K CB 1.392 33.943 32.500 0.086 0.000 1.100 151 K HN 0.357 nan 8.250 nan 0.000 0.434 152 I N 3.298 123.904 120.570 0.060 0.000 2.466 152 I HA 0.245 4.415 4.170 0.000 0.000 0.289 152 I C -1.014 175.203 176.117 0.165 0.000 1.026 152 I CA -1.150 60.280 61.300 0.216 0.000 1.078 152 I CB 2.172 40.382 38.000 0.349 0.000 1.249 152 I HN 0.229 nan 8.210 nan 0.000 0.429 153 V N 7.032 127.043 119.914 0.161 0.000 2.357 153 V HA 0.382 4.502 4.120 0.000 0.000 0.284 153 V C -0.130 176.053 176.094 0.148 0.000 1.018 153 V CA -0.660 61.716 62.300 0.126 0.000 0.841 153 V CB 1.893 33.761 31.823 0.076 0.000 0.991 153 V HN 0.392 nan 8.190 nan 0.000 0.437 154 V N 6.468 126.487 119.914 0.175 0.000 2.398 154 V HA 0.722 4.842 4.120 0.000 0.000 0.286 154 V C -0.035 176.101 176.094 0.070 0.000 1.026 154 V CA -0.486 61.882 62.300 0.112 0.000 0.868 154 V CB 1.312 33.203 31.823 0.115 0.000 0.982 154 V HN 1.076 nan 8.190 nan 0.000 0.443 155 K N 0.000 120.421 120.400 0.035 0.000 2.780 155 K HA 0.000 4.320 4.320 0.000 0.000 0.191 155 K CA 0.000 56.301 56.287 0.024 0.000 0.838 155 K CB 0.000 32.517 32.500 0.028 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543