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 3ofy_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.299 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 6 I N 0.786 121.355 120.570 -0.001 0.000 2.533 6 I HA 0.404 4.574 4.170 0.000 0.000 0.290 6 I C -0.119 175.998 176.117 -0.001 0.000 1.056 6 I CA -0.644 60.655 61.300 -0.001 0.000 1.057 6 I CB 1.945 39.944 38.000 -0.001 0.000 1.240 6 I HN -0.100 nan 8.210 nan 0.000 0.423 7 R N 5.898 126.397 120.500 -0.001 0.000 2.396 7 R HA 0.464 4.804 4.340 0.000 0.000 0.292 7 R C -0.510 175.788 176.300 -0.002 0.000 1.240 7 R CA -0.378 55.721 56.100 -0.001 0.000 1.270 7 R CB 0.285 30.584 30.300 -0.001 0.000 1.108 7 R HN 0.644 nan 8.270 nan 0.000 0.573 8 I N -0.412 120.157 120.570 -0.002 0.000 2.349 8 I HA 0.253 4.423 4.170 0.000 0.000 0.302 8 I C -0.271 175.843 176.117 -0.004 0.000 1.180 8 I CA -0.442 60.856 61.300 -0.004 0.000 1.405 8 I CB 0.165 38.163 38.000 -0.003 0.000 1.474 8 I HN 0.162 nan 8.210 nan 0.000 0.632 9 R N 6.270 126.767 120.500 -0.005 0.000 2.345 9 R HA 0.320 4.660 4.340 0.000 0.000 0.331 9 R C -0.634 175.661 176.300 -0.008 0.000 1.067 9 R CA -0.214 55.884 56.100 -0.004 0.000 0.962 9 R CB 0.427 30.724 30.300 -0.006 0.000 0.987 9 R HN 0.696 nan 8.270 nan 0.000 0.451 10 L N 6.058 127.279 121.223 -0.004 0.000 2.302 10 L HA 0.155 4.495 4.340 0.000 0.000 0.285 10 L C 0.430 177.298 176.870 -0.003 0.000 1.090 10 L CA -0.311 54.525 54.840 -0.006 0.000 0.866 10 L CB 0.052 42.111 42.059 0.000 0.000 1.244 10 L HN 0.462 nan 8.230 nan 0.000 0.435 11 K N 3.200 123.585 120.400 -0.025 0.000 2.156 11 K HA 0.968 5.288 4.320 0.000 0.000 0.254 11 K C -1.004 175.544 176.600 -0.088 0.000 0.950 11 K CA -0.564 55.700 56.287 -0.037 0.000 0.849 11 K CB 3.004 35.469 32.500 -0.060 0.000 1.100 11 K HN 0.378 nan 8.250 nan 0.000 0.434 12 A N 1.656 124.421 122.820 -0.093 0.000 2.567 12 A HA 0.502 4.822 4.320 0.000 0.000 0.291 12 A C -0.654 176.878 177.584 -0.085 0.000 1.048 12 A CA -0.903 51.039 52.037 -0.159 0.000 0.661 12 A CB 0.129 19.105 19.000 -0.039 0.000 1.288 12 A HN 0.625 nan 8.150 nan 0.000 0.424 13 F N 0.024 120.010 119.950 0.059 0.000 2.512 13 F HA 0.114 4.641 4.527 0.000 0.000 0.296 13 F C 0.171 175.978 175.800 0.013 0.000 1.110 13 F CA 0.474 58.503 58.000 0.048 0.000 1.446 13 F CB 0.596 39.604 39.000 0.014 0.000 1.092 13 F HN 0.375 nan 8.300 nan 0.000 0.554 14 D N -0.811 119.670 120.400 0.135 0.000 2.462 14 D HA 0.128 4.768 4.640 0.000 0.000 0.245 14 D C 0.787 177.054 176.300 -0.054 0.000 1.122 14 D CA -0.220 53.737 54.000 -0.071 0.000 0.864 14 D CB 0.569 41.347 40.800 -0.037 0.000 1.098 14 D HN 0.098 nan 8.370 nan 0.000 0.541 15 H N 2.741 121.862 119.070 0.085 0.000 2.321 15 H HA -0.171 4.385 4.556 0.000 0.000 0.295 15 H C 1.527 176.857 175.328 0.004 0.000 1.102 15 H CA 1.106 57.157 56.048 0.005 0.000 1.266 15 H CB -0.154 29.567 29.762 -0.068 0.000 1.363 15 H HN 0.395 nan 8.280 nan 0.000 0.492 16 R N 0.121 120.646 120.500 0.042 0.000 2.165 16 R HA -0.188 4.152 4.340 0.000 0.000 0.254 16 R C 2.336 178.651 176.300 0.025 0.000 1.153 16 R CA 1.912 58.028 56.100 0.027 0.000 0.971 16 R CB -0.432 29.863 30.300 -0.007 0.000 0.878 16 R HN 0.210 nan 8.270 nan 0.000 0.449 17 L N 0.185 121.421 121.223 0.021 0.000 2.221 17 L HA 0.150 4.490 4.340 0.000 0.000 0.202 17 L C 2.027 178.912 176.870 0.024 0.000 1.074 17 L CA 0.931 55.783 54.840 0.019 0.000 0.795 17 L CB -0.167 41.901 42.059 0.015 0.000 0.960 17 L HN 0.101 nan 8.230 nan 0.000 0.458 18 I N -0.661 119.933 120.570 0.039 0.000 2.700 18 I HA -0.238 3.932 4.170 0.000 0.000 0.261 18 I C 1.651 177.787 176.117 0.030 0.000 1.219 18 I CA 1.374 62.697 61.300 0.038 0.000 1.463 18 I CB -0.026 38.017 38.000 0.070 0.000 1.092 18 I HN 0.388 nan 8.210 nan 0.000 0.452 19 D N -0.245 120.174 120.400 0.033 0.000 2.379 19 D HA -0.143 4.497 4.640 0.000 0.000 0.218 19 D C 1.952 178.260 176.300 0.013 0.000 1.006 19 D CA 0.428 54.438 54.000 0.018 0.000 0.893 19 D CB 0.070 40.882 40.800 0.019 0.000 1.019 19 D HN 0.317 nan 8.370 nan 0.000 0.503 20 Q N 0.509 120.319 119.800 0.016 0.000 2.124 20 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 20 Q C 1.810 177.815 176.000 0.007 0.000 0.977 20 Q CA 1.349 57.158 55.803 0.011 0.000 0.850 20 Q CB 0.017 28.761 28.738 0.011 0.000 0.901 20 Q HN 0.256 nan 8.270 nan 0.000 0.429 21 A N -0.044 122.780 122.820 0.007 0.000 1.873 21 A HA -0.126 4.194 4.320 0.000 0.000 0.215 21 A C 2.262 179.847 177.584 0.003 0.000 1.186 21 A CA 1.868 53.907 52.037 0.004 0.000 0.616 21 A CB -0.893 18.109 19.000 0.002 0.000 0.823 21 A HN 0.463 nan 8.150 nan 0.000 0.442 22 T N 0.578 115.134 114.554 0.003 0.000 2.759 22 T HA -0.045 4.305 4.350 0.000 0.000 0.269 22 T C 2.154 176.854 174.700 0.001 0.000 1.042 22 T CA 1.509 63.610 62.100 0.001 0.000 1.140 22 T CB -0.500 68.368 68.868 0.000 0.000 0.864 22 T HN 0.605 nan 8.240 nan 0.000 0.455 23 A N 2.107 124.928 122.820 0.002 0.000 1.834 23 A HA -0.169 4.151 4.320 0.000 0.000 0.216 23 A C 2.322 179.906 177.584 0.001 0.000 1.203 23 A CA 1.453 53.491 52.037 0.001 0.000 0.621 23 A CB -0.598 18.404 19.000 0.002 0.000 0.841 23 A HN 0.372 nan 8.150 nan 0.000 0.446 24 E N -0.264 119.937 120.200 0.001 0.000 2.150 24 E HA -0.089 4.261 4.350 0.000 0.000 0.193 24 E C 1.456 178.056 176.600 0.000 0.000 0.985 24 E CA 0.855 57.256 56.400 0.001 0.000 0.814 24 E CB -0.250 29.451 29.700 0.001 0.000 0.752 24 E HN 0.718 nan 8.360 nan 0.000 0.466 25 I N 0.862 121.432 120.570 0.000 0.000 3.752 25 I HA -0.046 4.124 4.170 0.000 0.000 0.313 25 I C 1.180 177.296 176.117 -0.001 0.000 1.304 25 I CA 0.023 61.323 61.300 -0.000 0.000 1.171 25 I CB 0.331 38.331 38.000 -0.001 0.000 1.038 25 I HN -0.155 nan 8.210 nan 0.000 0.427 26 V N -0.753 119.161 119.914 -0.001 0.000 3.245 26 V HA 0.094 4.214 4.120 0.000 0.000 0.246 26 V C 1.610 177.703 176.094 -0.001 0.000 1.487 26 V CA 0.210 62.510 62.300 -0.001 0.000 1.154 26 V CB 0.471 32.294 31.823 -0.001 0.000 0.971 26 V HN 0.222 nan 8.190 nan 0.000 0.443 27 E N 0.205 120.405 120.200 -0.001 0.000 2.445 27 E HA 0.091 4.441 4.350 0.000 0.000 0.189 27 E C 1.433 178.033 176.600 -0.000 0.000 1.069 27 E CA 0.588 56.987 56.400 -0.000 0.000 0.871 27 E CB 0.806 30.506 29.700 -0.000 0.000 0.991 27 E HN 0.512 nan 8.360 nan 0.000 0.481 28 T N -1.762 112.792 114.554 -0.000 0.000 3.010 28 T HA 0.279 4.629 4.350 0.000 0.000 0.252 28 T C 1.452 176.152 174.700 -0.001 0.000 0.963 28 T CA 0.672 62.771 62.100 -0.000 0.000 0.952 28 T CB 0.380 69.248 68.868 -0.000 0.000 1.182 28 T HN 0.140 nan 8.240 nan 0.000 0.495 29 A N 1.035 123.855 122.820 -0.001 0.000 1.993 29 A HA 0.336 4.656 4.320 0.000 0.000 0.207 29 A C 2.089 179.672 177.584 -0.001 0.000 1.224 29 A CA 0.592 52.629 52.037 -0.001 0.000 0.749 29 A CB -0.234 18.765 19.000 -0.001 0.000 0.884 29 A HN 0.281 nan 8.150 nan 0.000 0.467 30 K N 0.585 120.984 120.400 -0.001 0.000 2.418 30 K HA 0.016 4.336 4.320 0.000 0.000 0.195 30 K C 1.824 178.423 176.600 -0.001 0.000 1.035 30 K CA 0.529 56.816 56.287 -0.001 0.000 1.003 30 K CB -0.215 32.284 32.500 -0.001 0.000 0.793 30 K HN 0.481 nan 8.250 nan 0.000 0.494 31 R N 0.570 121.070 120.500 -0.001 0.000 2.060 31 R HA -0.049 4.291 4.340 0.000 0.000 0.225 31 R C 0.347 176.647 176.300 -0.001 0.000 1.155 31 R CA 1.337 57.437 56.100 -0.001 0.000 0.930 31 R CB -0.777 29.523 30.300 -0.000 0.000 0.829 31 R HN 0.073 nan 8.270 nan 0.000 0.433 32 T N 0.185 114.738 114.554 -0.001 0.000 2.817 32 T HA 0.291 4.641 4.350 0.000 0.000 0.295 32 T C -0.177 174.523 174.700 -0.001 0.000 0.958 32 T CA 0.811 62.910 62.100 -0.000 0.000 1.157 32 T CB 0.088 68.956 68.868 -0.000 0.000 0.898 32 T HN 0.662 nan 8.240 nan 0.000 0.536 33 G N 3.960 112.759 108.800 -0.001 0.000 3.038 33 G HA2 0.090 4.050 3.960 0.000 0.000 0.241 33 G HA3 0.090 4.050 3.960 0.000 0.000 0.241 33 G C 0.280 175.180 174.900 -0.001 0.000 0.968 33 G CA -0.328 44.771 45.100 -0.001 0.000 0.949 33 G HN 1.519 nan 8.290 nan 0.000 0.394 34 A N 1.981 124.801 122.820 -0.001 0.000 3.196 34 A HA 0.382 4.702 4.320 0.000 0.000 0.275 34 A C 1.587 179.171 177.584 -0.001 0.000 2.036 34 A CA 1.628 53.665 52.037 -0.001 0.000 1.503 34 A CB 0.036 19.035 19.000 -0.001 0.000 0.918 34 A HN 1.049 nan 8.150 nan 0.000 0.599 35 Q N 1.075 120.874 119.800 -0.001 0.000 1.911 35 Q HA 0.079 4.419 4.340 0.000 0.000 0.202 35 Q C 0.399 176.398 176.000 -0.001 0.000 0.976 35 Q CA 1.636 57.439 55.803 -0.001 0.000 0.845 35 Q CB -0.326 28.411 28.738 -0.001 0.000 0.903 35 Q HN 0.919 nan 8.270 nan 0.000 0.437 36 V N 1.569 121.483 119.914 -0.001 0.000 4.056 36 V HA -0.226 3.894 4.120 0.000 0.000 0.459 36 V C 0.322 176.416 176.094 -0.001 0.000 0.682 36 V CA 1.079 63.379 62.300 -0.001 0.000 1.872 36 V CB -1.033 30.789 31.823 -0.001 0.000 2.268 36 V HN 0.547 nan 8.190 nan 0.000 0.494 37 R N 2.693 123.192 120.500 -0.001 0.000 2.476 37 R HA 0.479 4.819 4.340 0.000 0.000 0.276 37 R C 0.838 177.137 176.300 -0.001 0.000 0.941 37 R CA 1.023 57.122 56.100 -0.001 0.000 1.088 37 R CB 0.882 31.181 30.300 -0.001 0.000 1.216 37 R HN 2.308 nan 8.270 nan 0.000 0.533 38 G N 1.964 110.763 108.800 -0.002 0.000 3.138 38 G HA2 -0.171 3.789 3.960 0.000 0.000 0.685 38 G HA3 -0.171 3.789 3.960 0.000 0.000 0.685 38 G C -2.581 172.318 174.900 -0.002 0.000 0.995 38 G CA -0.385 44.714 45.100 -0.002 0.000 0.849 38 G HN 0.142 nan 8.290 nan 0.000 0.537 39 P HA 0.383 nan 4.420 nan 0.000 0.271 39 P C -0.282 177.017 177.300 -0.003 0.000 1.233 39 P CA -0.086 63.012 63.100 -0.003 0.000 0.764 39 P CB 0.907 32.605 31.700 -0.004 0.000 0.825 40 I N 7.873 128.443 120.570 0.001 0.000 2.339 40 I HA 0.249 4.419 4.170 0.000 0.000 0.290 40 I C -1.009 175.113 176.117 0.008 0.000 0.994 40 I CA -2.668 58.634 61.300 0.003 0.000 1.191 40 I CB 1.675 39.678 38.000 0.004 0.000 1.343 40 I HN 0.221 nan 8.210 nan 0.000 0.458 41 P HA -0.069 nan 4.420 nan 0.000 0.213 41 P C -0.070 177.257 177.300 0.046 0.000 1.170 41 P CA 0.762 63.875 63.100 0.021 0.000 0.893 41 P CB 0.344 32.048 31.700 0.006 0.000 0.784 42 L N -2.934 118.311 121.223 0.036 0.000 0.587 42 L HA -0.119 4.221 4.340 0.000 0.000 0.356 42 L C -2.197 174.708 176.870 0.058 0.000 0.981 42 L CA 0.101 54.964 54.840 0.038 0.000 1.223 42 L CB -2.793 39.285 42.059 0.032 0.000 0.020 42 L HN 0.163 nan 8.230 nan 0.000 0.091 43 P HA 0.158 nan 4.420 nan 0.000 0.269 43 P C -0.051 177.261 177.300 0.021 0.000 1.209 43 P CA -0.193 62.927 63.100 0.033 0.000 0.776 43 P CB 0.350 32.058 31.700 0.013 0.000 0.876 44 T N 2.037 116.573 114.554 -0.029 0.000 3.568 44 T HA 0.123 4.473 4.350 0.000 0.000 0.406 44 T C 1.359 175.977 174.700 -0.137 0.000 1.191 44 T CA 0.025 61.973 62.100 -0.253 0.000 1.041 44 T CB 0.266 68.842 68.868 -0.486 0.000 1.593 44 T HN 0.479 nan 8.240 nan 0.000 0.529 45 R N -0.504 119.911 120.500 -0.142 0.000 2.599 45 R HA 0.094 4.434 4.340 0.000 0.000 0.248 45 R C -0.427 175.870 176.300 -0.005 0.000 0.970 45 R CA -0.103 55.975 56.100 -0.037 0.000 1.188 45 R CB 0.272 30.576 30.300 0.006 0.000 1.736 45 R HN 0.690 nan 8.270 nan 0.000 0.504 46 K N 2.983 123.375 120.400 -0.013 0.000 4.756 46 K HA -0.186 4.134 4.320 0.000 0.000 0.273 46 K C -0.803 175.829 176.600 0.053 0.000 0.695 46 K CA 0.844 57.153 56.287 0.036 0.000 0.712 46 K CB -0.563 31.953 32.500 0.027 0.000 2.076 46 K HN 0.005 nan 8.250 nan 0.000 0.384 47 E N 3.301 123.556 120.200 0.092 0.000 2.498 47 E HA -0.071 4.279 4.350 0.000 0.000 0.252 47 E C 0.253 176.907 176.600 0.090 0.000 1.025 47 E CA 0.380 56.833 56.400 0.089 0.000 0.938 47 E CB 0.269 30.083 29.700 0.190 0.000 0.947 47 E HN 0.548 nan 8.360 nan 0.000 0.478 48 R N 2.239 122.705 120.500 -0.057 0.000 2.491 48 R HA 0.529 4.869 4.340 0.000 0.000 0.283 48 R C -0.357 175.807 176.300 -0.227 0.000 1.072 48 R CA -0.033 56.025 56.100 -0.070 0.000 1.048 48 R CB 0.358 30.598 30.300 -0.100 0.000 0.983 48 R HN 0.266 nan 8.270 nan 0.000 0.450 49 F N 0.604 120.589 119.950 0.058 0.000 2.615 49 F HA 0.383 4.910 4.527 0.000 0.000 0.312 49 F C -0.648 175.211 175.800 0.098 0.000 1.119 49 F CA -0.455 57.601 58.000 0.093 0.000 0.979 49 F CB 2.995 42.075 39.000 0.134 0.000 1.266 49 F HN 0.754 nan 8.300 nan 0.000 0.444 50 T N 1.364 116.109 114.554 0.319 0.000 3.483 50 T HA 0.620 4.970 4.350 0.000 0.000 0.329 50 T C -1.563 173.246 174.700 0.180 0.000 1.014 50 T CA -0.713 61.485 62.100 0.164 0.000 1.056 50 T CB 0.704 69.600 68.868 0.047 0.000 1.090 50 T HN 0.843 nan 8.240 nan 0.000 0.460 51 V N 2.724 122.748 119.914 0.184 0.000 2.769 51 V HA 0.782 4.902 4.120 0.000 0.000 0.312 51 V C 0.156 176.306 176.094 0.092 0.000 1.061 51 V CA -1.342 61.052 62.300 0.157 0.000 0.931 51 V CB 1.558 33.499 31.823 0.196 0.000 1.010 51 V HN 1.065 nan 8.190 nan 0.000 0.433 52 L N 2.586 123.849 121.223 0.067 0.000 2.492 52 L HA 0.193 4.533 4.340 0.000 0.000 0.280 52 L C 1.220 178.118 176.870 0.047 0.000 1.240 52 L CA 0.832 55.696 54.840 0.041 0.000 0.831 52 L CB 0.694 42.773 42.059 0.033 0.000 1.100 52 L HN 0.866 nan 8.230 nan 0.000 0.505 53 I N -0.719 119.869 120.570 0.029 0.000 3.718 53 I HA 0.042 4.212 4.170 0.000 0.000 0.297 53 I C 1.113 177.247 176.117 0.030 0.000 1.220 53 I CA 0.242 61.561 61.300 0.033 0.000 1.381 53 I CB 0.828 38.837 38.000 0.016 0.000 1.238 53 I HN 0.550 nan 8.210 nan 0.000 0.448 54 S N 1.781 117.494 115.700 0.021 0.000 2.565 54 S HA 0.267 4.737 4.470 0.000 0.000 0.274 54 S C -1.068 173.558 174.600 0.044 0.000 1.309 54 S CA -1.269 56.946 58.200 0.025 0.000 1.043 54 S CB 0.919 64.125 63.200 0.009 0.000 0.939 54 S HN 0.195 nan 8.310 nan 0.000 0.504 55 P HA -0.064 nan 4.420 nan 0.000 0.220 55 P C -0.143 177.240 177.300 0.138 0.000 1.148 55 P CA 1.235 64.381 63.100 0.077 0.000 0.803 55 P CB -0.058 31.681 31.700 0.066 0.000 0.782 56 H N -1.300 117.775 119.070 0.008 0.000 2.966 56 H HA 0.397 4.953 4.556 0.000 0.000 0.347 56 H C 0.207 175.539 175.328 0.006 0.000 1.048 56 H CA -0.577 55.475 56.048 0.007 0.000 1.295 56 H CB 0.994 30.759 29.762 0.005 0.000 1.744 56 H HN -0.142 nan 8.280 nan 0.000 0.513 57 V N 4.122 123.817 119.914 -0.364 0.000 0.691 57 V HA -0.430 3.690 4.120 0.000 0.000 0.092 57 V C -0.147 175.854 176.094 -0.155 0.000 0.769 57 V CA 1.897 64.004 62.300 -0.323 0.000 3.097 57 V CB -0.782 30.735 31.823 -0.510 0.000 0.181 57 V HN 1.292 nan 8.190 nan 0.000 0.064 58 N N -0.633 117.986 118.700 -0.134 0.000 2.641 58 N HA -0.195 4.545 4.740 0.000 0.000 0.267 58 N C 0.333 175.815 175.510 -0.047 0.000 1.087 58 N CA 1.410 54.417 53.050 -0.073 0.000 0.731 58 N CB -0.716 37.738 38.487 -0.055 0.000 0.886 58 N HN 0.876 nan 8.380 nan 0.000 0.547 59 K N -0.956 119.418 120.400 -0.043 0.000 2.186 59 K HA 0.057 4.377 4.320 0.000 0.000 0.202 59 K C 0.298 176.886 176.600 -0.021 0.000 1.052 59 K CA 0.865 57.136 56.287 -0.026 0.000 0.965 59 K CB 0.115 32.602 32.500 -0.023 0.000 0.746 59 K HN 0.205 nan 8.250 nan 0.000 0.457 60 D N 0.598 120.984 120.400 -0.023 0.000 2.736 60 D HA 0.257 4.897 4.640 0.000 0.000 0.228 60 D C 0.099 176.387 176.300 -0.020 0.000 1.077 60 D CA 0.392 54.380 54.000 -0.020 0.000 1.096 60 D CB 0.141 40.930 40.800 -0.020 0.000 1.138 60 D HN 0.455 nan 8.370 nan 0.000 0.461 61 A N 1.073 123.881 122.820 -0.020 0.000 1.950 61 A HA 0.391 4.711 4.320 0.000 0.000 0.132 61 A C -0.229 177.339 177.584 -0.028 0.000 1.544 61 A CA -0.511 51.513 52.037 -0.023 0.000 2.723 61 A CB 0.474 19.462 19.000 -0.020 0.000 2.842 61 A HN 0.260 nan 8.150 nan 0.000 1.249 62 R N -0.724 119.763 120.500 -0.023 0.000 3.683 62 R HA -0.103 4.237 4.340 0.000 0.000 0.557 62 R C -1.665 174.596 176.300 -0.064 0.000 0.304 62 R CA 0.934 57.020 56.100 -0.024 0.000 1.724 62 R CB -0.806 29.485 30.300 -0.015 0.000 1.069 62 R HN 0.681 nan 8.270 nan 0.000 0.564 63 D N 0.761 121.102 120.400 -0.099 0.000 2.498 63 D HA 0.213 4.853 4.640 0.000 0.000 0.247 63 D C -0.734 175.301 176.300 -0.442 0.000 1.070 63 D CA -0.453 53.387 54.000 -0.266 0.000 0.842 63 D CB 1.225 41.856 40.800 -0.282 0.000 1.361 63 D HN 0.212 nan 8.370 nan 0.000 0.484 64 Q N 2.158 121.671 119.800 -0.478 0.000 2.222 64 Q HA 0.447 4.787 4.340 0.000 0.000 0.252 64 Q C -0.811 174.843 176.000 -0.577 0.000 0.926 64 Q CA -0.500 55.087 55.803 -0.360 0.000 0.899 64 Q CB 1.802 30.446 28.738 -0.157 0.000 1.250 64 Q HN 0.501 nan 8.270 nan 0.000 0.441 65 Y N -0.633 119.713 120.300 0.077 0.000 2.638 65 Y HA 0.492 5.042 4.550 0.000 0.000 0.339 65 Y C -0.116 175.839 175.900 0.091 0.000 1.084 65 Y CA -0.981 57.156 58.100 0.062 0.000 1.068 65 Y CB 2.462 40.940 38.460 0.029 0.000 1.294 65 Y HN 0.632 nan 8.280 nan 0.000 0.480 66 E N 1.692 122.039 120.200 0.245 0.000 2.366 66 E HA 0.618 4.968 4.350 0.000 0.000 0.278 66 E C -1.924 174.729 176.600 0.087 0.000 0.923 66 E CA -0.773 55.721 56.400 0.157 0.000 0.761 66 E CB 2.181 31.948 29.700 0.112 0.000 1.231 66 E HN 0.650 nan 8.360 nan 0.000 0.443 67 I N 1.666 122.281 120.570 0.073 0.000 2.649 67 I HA 0.361 4.531 4.170 0.000 0.000 0.275 67 I C -0.304 175.877 176.117 0.106 0.000 1.153 67 I CA -0.972 60.317 61.300 -0.018 0.000 1.069 67 I CB 0.955 38.835 38.000 -0.200 0.000 1.227 67 I HN 0.388 nan 8.210 nan 0.000 0.505 68 R N 2.270 122.858 120.500 0.146 0.000 2.413 68 R HA 0.268 4.608 4.340 0.000 0.000 0.333 68 R C -0.635 175.794 176.300 0.214 0.000 1.074 68 R CA -0.178 56.002 56.100 0.134 0.000 0.982 68 R CB -0.562 29.866 30.300 0.214 0.000 0.981 68 R HN 0.445 nan 8.270 nan 0.000 0.452 69 T N 3.791 118.434 114.554 0.149 0.000 2.875 69 T HA 0.127 4.477 4.350 0.000 0.000 0.307 69 T C -0.004 174.675 174.700 -0.035 0.000 1.013 69 T CA -0.498 61.681 62.100 0.130 0.000 0.970 69 T CB 0.086 69.036 68.868 0.137 0.000 0.986 69 T HN 0.455 nan 8.240 nan 0.000 0.536 70 H N 1.648 120.781 119.070 0.105 0.000 2.490 70 H HA 0.717 5.273 4.556 0.000 0.000 0.354 70 H C -0.275 175.065 175.328 0.021 0.000 1.365 70 H CA -0.714 55.377 56.048 0.071 0.000 1.413 70 H CB 1.521 31.349 29.762 0.111 0.000 1.631 70 H HN 0.341 nan 8.280 nan 0.000 0.607 71 L N -0.099 121.238 121.223 0.189 0.000 2.600 71 L HA 0.440 4.780 4.340 0.000 0.000 0.257 71 L C -1.085 175.822 176.870 0.060 0.000 1.048 71 L CA -0.595 54.295 54.840 0.082 0.000 0.869 71 L CB 1.809 43.898 42.059 0.050 0.000 1.482 71 L HN 0.549 nan 8.230 nan 0.000 0.408 72 R N 1.138 121.656 120.500 0.031 0.000 3.015 72 R HA 0.635 4.975 4.340 0.000 0.000 0.258 72 R C -0.699 175.607 176.300 0.010 0.000 1.172 72 R CA -0.470 55.640 56.100 0.017 0.000 1.003 72 R CB 0.700 31.007 30.300 0.011 0.000 1.326 72 R HN 0.738 nan 8.270 nan 0.000 0.449 73 L N -0.769 120.457 121.223 0.005 0.000 2.249 73 L HA 0.124 4.464 4.340 0.000 0.000 0.204 73 L C 0.858 177.728 176.870 0.001 0.000 1.135 73 L CA 0.274 55.116 54.840 0.003 0.000 1.070 73 L CB 0.113 42.174 42.059 0.004 0.000 2.194 73 L HN 0.408 nan 8.230 nan 0.000 0.504 74 V N -0.686 119.228 119.914 0.000 0.000 0.665 74 V HA -0.423 3.697 4.120 0.000 0.000 0.092 74 V C 0.046 176.140 176.094 -0.000 0.000 1.146 74 V CA 2.029 64.328 62.300 -0.000 0.000 3.179 74 V CB -0.971 30.851 31.823 -0.001 0.000 0.385 74 V HN 0.807 nan 8.190 nan 0.000 0.368 75 D N -0.574 119.826 120.400 -0.001 0.000 8.797 75 D HA -0.082 4.558 4.640 0.000 0.000 0.267 75 D C -0.991 175.308 176.300 -0.001 0.000 2.451 75 D CA 1.093 55.093 54.000 -0.000 0.000 2.310 75 D CB -0.465 40.335 40.800 -0.000 0.000 0.927 75 D HN 0.650 nan 8.370 nan 0.000 0.634 76 I N 2.120 122.689 120.570 -0.001 0.000 2.957 76 I HA 0.472 4.642 4.170 0.000 0.000 0.310 76 I C 1.294 177.410 176.117 -0.001 0.000 1.063 76 I CA -0.963 60.337 61.300 -0.001 0.000 1.033 76 I CB 2.230 40.230 38.000 -0.001 0.000 1.230 76 I HN 0.238 nan 8.210 nan 0.000 0.447 77 V N 0.778 120.692 119.914 -0.001 0.000 3.251 77 V HA 0.121 4.241 4.120 0.000 0.000 0.239 77 V C 0.141 176.235 176.094 -0.001 0.000 1.332 77 V CA 0.266 62.565 62.300 -0.001 0.000 1.224 77 V CB 0.291 32.114 31.823 -0.000 0.000 1.004 77 V HN 0.595 nan 8.190 nan 0.000 0.464 78 E N 2.169 122.369 120.200 -0.001 0.000 2.129 78 E HA 0.216 4.566 4.350 0.000 0.000 0.283 78 E C -2.246 174.354 176.600 -0.001 0.000 1.080 78 E CA -2.146 54.254 56.400 -0.001 0.000 0.867 78 E CB 1.088 30.787 29.700 -0.001 0.000 1.056 78 E HN 0.254 nan 8.360 nan 0.000 0.404 79 P HA -0.016 nan 4.420 nan 0.000 0.271 79 P C -0.766 176.533 177.300 -0.001 0.000 1.535 79 P CA 0.071 63.171 63.100 -0.001 0.000 0.820 79 P CB -0.422 31.278 31.700 -0.001 0.000 1.606 80 T N -3.226 111.327 114.554 -0.001 0.000 2.851 80 T HA 0.108 4.458 4.350 0.000 0.000 0.298 80 T C 1.274 175.974 174.700 -0.001 0.000 0.977 80 T CA -0.590 61.510 62.100 -0.001 0.000 1.126 80 T CB 1.519 70.386 68.868 -0.000 0.000 0.916 80 T HN 0.044 nan 8.240 nan 0.000 0.529 81 E N 2.353 122.552 120.200 -0.001 0.000 2.048 81 E HA -0.210 4.140 4.350 0.000 0.000 0.202 81 E C 1.352 177.952 176.600 -0.001 0.000 1.021 81 E CA 1.603 58.003 56.400 -0.001 0.000 0.825 81 E CB -0.158 29.541 29.700 -0.000 0.000 0.756 81 E HN 0.827 nan 8.360 nan 0.000 0.454 82 K N -0.071 120.328 120.400 -0.001 0.000 2.914 82 K HA 0.049 4.369 4.320 0.000 0.000 0.246 82 K C 0.723 177.323 176.600 -0.001 0.000 0.949 82 K CA 0.556 56.842 56.287 -0.001 0.000 1.136 82 K CB -0.046 32.453 32.500 -0.000 0.000 0.976 82 K HN -0.055 nan 8.250 nan 0.000 0.473 83 T N -2.676 111.878 114.554 -0.001 0.000 3.285 83 T HA 0.010 4.360 4.350 0.000 0.000 0.263 83 T C 0.826 175.526 174.700 -0.001 0.000 0.836 83 T CA 0.292 62.391 62.100 -0.001 0.000 0.849 83 T CB -0.128 68.740 68.868 -0.001 0.000 1.252 83 T HN 0.128 nan 8.240 nan 0.000 0.617 84 V N -0.137 119.776 119.914 -0.001 0.000 3.608 84 V HA 0.399 4.519 4.120 0.000 0.000 0.203 84 V C 1.844 177.937 176.094 -0.001 0.000 1.154 84 V CA 1.005 63.305 62.300 -0.001 0.000 1.386 84 V CB -0.920 30.903 31.823 -0.001 0.000 1.486 84 V HN 0.109 nan 8.190 nan 0.000 0.491 85 D N 1.872 122.271 120.400 -0.001 0.000 2.228 85 D HA -0.083 4.557 4.640 0.000 0.000 0.203 85 D C 1.130 177.429 176.300 -0.001 0.000 0.988 85 D CA 1.658 55.658 54.000 -0.001 0.000 0.864 85 D CB -0.237 40.562 40.800 -0.001 0.000 0.928 85 D HN 0.731 nan 8.370 nan 0.000 0.469 86 A N 0.171 122.990 122.820 -0.001 0.000 3.245 86 A HA 0.416 4.736 4.320 0.000 0.000 0.282 86 A C 0.624 178.207 177.584 -0.001 0.000 1.417 86 A CA -0.279 51.757 52.037 -0.001 0.000 1.149 86 A CB -0.033 18.967 19.000 -0.001 0.000 1.155 86 A HN 0.287 nan 8.150 nan 0.000 0.602 87 L N -1.102 120.120 121.223 -0.001 0.000 3.583 87 L HA 0.053 4.393 4.340 0.000 0.000 0.402 87 L C 1.527 178.396 176.870 -0.001 0.000 0.981 87 L CA 0.741 55.580 54.840 -0.001 0.000 1.807 87 L CB -1.006 41.052 42.059 -0.001 0.000 2.565 87 L HN 0.592 nan 8.230 nan 0.000 0.547 88 M N -0.032 119.567 119.600 -0.002 0.000 2.213 88 M HA -0.110 4.370 4.480 0.000 0.000 0.263 88 M C 1.525 177.824 176.300 -0.002 0.000 1.062 88 M CA 1.505 56.804 55.300 -0.002 0.000 1.105 88 M CB -0.233 32.366 32.600 -0.002 0.000 1.385 88 M HN 0.097 nan 8.290 nan 0.000 0.417 89 R N 0.620 121.119 120.500 -0.001 0.000 2.404 89 R HA 0.148 4.488 4.340 0.000 0.000 0.236 89 R C 0.064 176.363 176.300 -0.001 0.000 1.044 89 R CA 0.154 56.254 56.100 -0.001 0.000 1.133 89 R CB 0.003 30.303 30.300 -0.001 0.000 1.142 89 R HN 0.320 nan 8.270 nan 0.000 0.512 90 L N 1.203 122.425 121.223 -0.001 0.000 3.132 90 L HA 0.183 4.523 4.340 0.000 0.000 0.333 90 L C -1.372 175.497 176.870 -0.002 0.000 1.293 90 L CA -0.370 54.469 54.840 -0.001 0.000 0.809 90 L CB 0.817 42.876 42.059 -0.001 0.000 1.244 90 L HN 0.068 nan 8.230 nan 0.000 0.586 91 D N 0.937 121.336 120.400 -0.002 0.000 2.524 91 D HA 0.146 4.786 4.640 0.000 0.000 0.222 91 D C 0.934 177.233 176.300 -0.002 0.000 1.142 91 D CA -0.497 53.501 54.000 -0.003 0.000 0.973 91 D CB 0.700 41.498 40.800 -0.003 0.000 1.025 91 D HN 0.217 nan 8.370 nan 0.000 0.519 92 L N -1.919 119.303 121.223 -0.002 0.000 2.840 92 L HA 0.479 4.819 4.340 0.000 0.000 0.249 92 L C 0.945 177.814 176.870 -0.001 0.000 1.119 92 L CA -0.289 54.550 54.840 -0.001 0.000 0.930 92 L CB -1.267 40.792 42.059 -0.001 0.000 1.295 92 L HN 0.176 nan 8.230 nan 0.000 0.534 93 A N 2.265 125.084 122.820 -0.002 0.000 2.594 93 A HA 0.504 4.824 4.320 0.000 0.000 0.291 93 A C 0.934 178.516 177.584 -0.002 0.000 1.374 93 A CA 0.671 52.707 52.037 -0.001 0.000 1.025 93 A CB -0.952 18.048 19.000 -0.001 0.000 1.072 93 A HN 0.570 nan 8.150 nan 0.000 0.555 94 A N 1.635 124.454 122.820 -0.001 0.000 2.239 94 A HA 0.831 5.151 4.320 0.000 0.000 0.303 94 A C 1.482 179.066 177.584 0.000 0.000 1.114 94 A CA 0.247 52.284 52.037 -0.001 0.000 0.871 94 A CB 0.466 19.466 19.000 -0.000 0.000 1.201 94 A HN 2.377 nan 8.150 nan 0.000 0.506 95 G N -2.169 106.631 108.800 0.001 0.000 2.475 95 G HA2 -0.067 3.893 3.960 0.000 0.000 0.209 95 G HA3 -0.067 3.893 3.960 0.000 0.000 0.209 95 G C 0.559 175.459 174.900 0.000 0.000 1.127 95 G CA 0.728 45.831 45.100 0.005 0.000 0.681 95 G HN 2.245 nan 8.290 nan 0.000 0.517 96 V N -1.243 118.666 119.914 -0.009 0.000 3.234 96 V HA 0.836 4.956 4.120 0.000 0.000 0.317 96 V C -0.297 175.777 176.094 -0.033 0.000 1.147 96 V CA -0.427 61.858 62.300 -0.026 0.000 1.037 96 V CB 1.887 33.698 31.823 -0.020 0.000 1.148 96 V HN 0.308 nan 8.190 nan 0.000 0.455 97 D N 0.233 120.600 120.400 -0.054 0.000 2.225 97 D HA 0.491 5.131 4.640 0.000 0.000 0.248 97 D C -0.782 175.497 176.300 -0.035 0.000 1.096 97 D CA -0.156 53.815 54.000 -0.050 0.000 0.863 97 D CB 1.739 42.493 40.800 -0.076 0.000 1.156 97 D HN 0.497 nan 8.370 nan 0.000 0.450 98 V N 4.987 124.887 119.914 -0.024 0.000 2.383 98 V HA 0.176 4.296 4.120 0.000 0.000 0.261 98 V C 0.173 176.258 176.094 -0.015 0.000 0.987 98 V CA -0.765 61.525 62.300 -0.017 0.000 0.853 98 V CB 0.684 32.500 31.823 -0.012 0.000 1.095 98 V HN 0.563 nan 8.190 nan 0.000 0.461 99 Q N 3.169 122.959 119.800 -0.016 0.000 2.293 99 Q HA 0.609 4.949 4.340 0.000 0.000 0.251 99 Q C -1.033 174.962 176.000 -0.009 0.000 0.930 99 Q CA -0.301 55.495 55.803 -0.013 0.000 0.893 99 Q CB 1.499 30.229 28.738 -0.014 0.000 1.215 99 Q HN 0.679 nan 8.270 nan 0.000 0.425 100 I N 1.776 122.342 120.570 -0.007 0.000 2.493 100 I HA 0.436 4.606 4.170 0.000 0.000 0.298 100 I C -0.406 175.708 176.117 -0.004 0.000 0.998 100 I CA -0.591 60.706 61.300 -0.005 0.000 1.137 100 I CB 2.122 40.119 38.000 -0.004 0.000 1.310 100 I HN 0.514 nan 8.210 nan 0.000 0.445 101 S N 5.737 121.435 115.700 -0.003 0.000 2.547 101 S HA 0.797 5.267 4.470 0.000 0.000 0.270 101 S C -1.262 173.337 174.600 -0.002 0.000 1.150 101 S CA -0.490 57.708 58.200 -0.003 0.000 0.850 101 S CB 2.345 65.543 63.200 -0.003 0.000 1.118 101 S HN 0.522 nan 8.310 nan 0.000 0.461 102 L N 0.000 121.222 121.223 -0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 102 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502