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 2wdh_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.029 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 R N -0.198 120.320 120.500 0.031 0.000 2.767 3 R HA 0.258 4.598 4.340 0.000 0.000 0.264 3 R C 0.363 176.687 176.300 0.039 0.000 0.987 3 R CA 1.003 57.125 56.100 0.036 0.000 1.114 3 R CB 0.336 30.654 30.300 0.030 0.000 0.976 3 R HN 0.585 nan 8.270 nan 0.000 0.437 4 I N -0.376 120.222 120.570 0.047 0.000 4.305 4 I HA 0.302 4.472 4.170 0.000 0.000 0.258 4 I C 0.024 176.172 176.117 0.051 0.000 0.792 4 I CA -0.572 60.760 61.300 0.053 0.000 2.590 4 I CB 0.006 38.047 38.000 0.069 0.000 1.507 4 I HN 0.594 nan 8.210 nan 0.000 0.504 5 A N 0.236 123.094 122.820 0.063 0.000 2.337 5 A HA 0.676 4.996 4.320 0.000 0.000 0.331 5 A C 0.512 178.129 177.584 0.055 0.000 1.137 5 A CA 0.161 52.234 52.037 0.060 0.000 0.807 5 A CB 0.759 19.805 19.000 0.077 0.000 1.250 5 A HN 0.937 nan 8.150 nan 0.000 0.468 6 G N -0.266 108.559 108.800 0.042 0.000 3.181 6 G HA2 -0.222 3.738 3.960 0.000 0.000 0.322 6 G HA3 -0.222 3.738 3.960 0.000 0.000 0.322 6 G C 0.488 175.405 174.900 0.028 0.000 1.246 6 G CA 1.257 46.376 45.100 0.032 0.000 0.989 6 G HN 1.921 nan 8.290 nan 0.000 0.607 7 V N 1.042 120.976 119.914 0.033 0.000 3.590 7 V HA 0.315 4.435 4.120 0.000 0.000 0.389 7 V C -0.054 176.065 176.094 0.042 0.000 1.545 7 V CA 0.242 62.560 62.300 0.030 0.000 1.448 7 V CB 0.866 32.700 31.823 0.019 0.000 1.105 7 V HN 0.571 nan 8.190 nan 0.000 0.537 8 E N 1.471 121.705 120.200 0.056 0.000 2.194 8 E HA 0.547 4.897 4.350 0.000 0.000 0.284 8 E C -1.067 175.576 176.600 0.072 0.000 1.035 8 E CA -0.303 56.141 56.400 0.074 0.000 0.836 8 E CB 1.663 31.420 29.700 0.095 0.000 1.070 8 E HN 0.255 nan 8.360 nan 0.000 0.401 9 I N 5.661 126.277 120.570 0.077 0.000 2.563 9 I HA 0.171 4.341 4.170 0.000 0.000 0.276 9 I C -1.966 174.201 176.117 0.083 0.000 1.074 9 I CA -1.876 59.464 61.300 0.067 0.000 1.124 9 I CB 0.901 38.932 38.000 0.051 0.000 1.225 9 I HN 0.380 nan 8.210 nan 0.000 0.482 10 P HA 0.397 nan 4.420 nan 0.000 0.280 10 P C -0.419 176.906 177.300 0.043 0.000 1.278 10 P CA -0.370 62.768 63.100 0.063 0.000 0.787 10 P CB 1.178 32.868 31.700 -0.016 0.000 1.163 11 R N -1.842 118.671 120.500 0.022 0.000 2.728 11 R HA 0.173 4.513 4.340 0.000 0.000 0.274 11 R C 0.271 176.573 176.300 0.004 0.000 1.030 11 R CA -0.886 55.228 56.100 0.023 0.000 0.876 11 R CB 0.552 30.882 30.300 0.049 0.000 1.259 11 R HN 0.379 nan 8.270 nan 0.000 0.468 12 N N 1.256 119.961 118.700 0.008 0.000 2.355 12 N HA -0.239 4.501 4.740 0.000 0.000 0.247 12 N C -0.948 174.558 175.510 -0.006 0.000 1.092 12 N CA 1.545 54.598 53.050 0.004 0.000 0.826 12 N CB -0.466 38.029 38.487 0.014 0.000 1.108 12 N HN 0.266 nan 8.380 nan 0.000 0.596 13 K N 0.718 121.101 120.400 -0.028 0.000 2.443 13 K HA 0.256 4.576 4.320 0.000 0.000 0.252 13 K C -0.287 176.275 176.600 -0.062 0.000 0.933 13 K CA -0.791 55.468 56.287 -0.048 0.000 0.792 13 K CB 2.057 34.508 32.500 -0.083 0.000 1.185 13 K HN 0.119 nan 8.250 nan 0.000 0.425 14 R N 1.565 122.038 120.500 -0.046 0.000 2.489 14 R HA -0.117 4.223 4.340 0.000 0.000 0.287 14 R C 1.293 177.558 176.300 -0.058 0.000 0.902 14 R CA 0.098 56.173 56.100 -0.041 0.000 1.136 14 R CB -0.776 29.505 30.300 -0.032 0.000 0.872 14 R HN 0.549 nan 8.270 nan 0.000 0.421 15 V N 0.175 120.063 119.914 -0.043 0.000 2.357 15 V HA -0.380 3.740 4.120 0.000 0.000 0.257 15 V C 1.803 177.870 176.094 -0.045 0.000 1.082 15 V CA 2.246 64.522 62.300 -0.041 0.000 1.078 15 V CB -0.842 30.969 31.823 -0.019 0.000 0.663 15 V HN 0.919 nan 8.190 nan 0.000 0.455 16 D N 0.917 121.294 120.400 -0.037 0.000 2.351 16 D HA -0.111 4.529 4.640 0.000 0.000 0.216 16 D C 1.581 177.849 176.300 -0.054 0.000 0.968 16 D CA 1.670 55.652 54.000 -0.029 0.000 0.899 16 D CB -0.380 40.409 40.800 -0.019 0.000 0.907 16 D HN 0.550 nan 8.370 nan 0.000 0.514 17 V N -0.888 118.963 119.914 -0.106 0.000 3.572 17 V HA 0.344 4.464 4.120 0.000 0.000 0.260 17 V C 2.461 178.340 176.094 -0.358 0.000 1.324 17 V CA 0.308 62.498 62.300 -0.183 0.000 1.068 17 V CB -0.010 31.706 31.823 -0.178 0.000 0.837 17 V HN 0.260 nan 8.190 nan 0.000 0.450 18 A N 0.876 123.529 122.820 -0.279 0.000 1.972 18 A HA -0.074 4.246 4.320 0.000 0.000 0.219 18 A C 2.100 179.574 177.584 -0.182 0.000 1.169 18 A CA 1.513 53.375 52.037 -0.292 0.000 0.635 18 A CB -0.382 18.537 19.000 -0.135 0.000 0.810 18 A HN 0.370 nan 8.150 nan 0.000 0.446 19 L N -0.427 120.741 121.223 -0.091 0.000 2.156 19 L HA -0.091 4.249 4.340 0.000 0.000 0.208 19 L C 2.557 179.436 176.870 0.016 0.000 1.095 19 L CA 2.053 56.895 54.840 0.002 0.000 0.770 19 L CB -2.023 40.063 42.059 0.045 0.000 0.914 19 L HN 0.345 nan 8.230 nan 0.000 0.439 20 T N -0.695 113.838 114.554 -0.035 0.000 2.737 20 T HA -0.250 4.100 4.350 0.000 0.000 0.269 20 T C 1.442 176.283 174.700 0.236 0.000 1.040 20 T CA 1.247 63.380 62.100 0.055 0.000 1.142 20 T CB -0.411 68.481 68.868 0.040 0.000 0.861 20 T HN 0.358 nan 8.240 nan 0.000 0.456 21 Y N 0.859 121.173 120.300 0.024 0.000 2.487 21 Y HA 0.285 4.835 4.550 0.000 0.000 0.339 21 Y C 0.438 176.369 175.900 0.051 0.000 1.191 21 Y CA -0.656 57.465 58.100 0.034 0.000 1.279 21 Y CB -0.636 37.844 38.460 0.034 0.000 1.122 21 Y HN 0.202 nan 8.280 nan 0.000 0.500 22 I N -0.546 120.140 120.570 0.193 0.000 2.474 22 I HA 0.100 4.270 4.170 0.000 0.000 0.294 22 I C -0.626 175.562 176.117 0.118 0.000 1.005 22 I CA -1.190 60.201 61.300 0.152 0.000 1.113 22 I CB 1.454 39.530 38.000 0.126 0.000 1.289 22 I HN -0.032 nan 8.210 nan 0.000 0.436 23 Y N 5.123 125.446 120.300 0.038 0.000 2.584 23 Y HA 0.403 4.953 4.550 -0.000 0.000 0.351 23 Y C 1.056 176.945 175.900 -0.018 0.000 1.030 23 Y CA 1.186 59.290 58.100 0.008 0.000 1.332 23 Y CB 0.240 38.703 38.460 0.004 0.000 1.148 23 Y HN 0.817 nan 8.280 nan 0.000 0.528 24 G N 4.512 113.091 108.800 -0.369 0.000 2.336 24 G HA2 -0.213 3.747 3.960 0.000 0.000 0.194 24 G HA3 -0.213 3.747 3.960 0.000 0.000 0.194 24 G C -0.590 174.122 174.900 -0.314 0.000 0.999 24 G CA -0.135 44.773 45.100 -0.321 0.000 0.669 24 G HN 0.479 nan 8.290 nan 0.000 0.482 25 I N 2.646 123.105 120.570 -0.185 0.000 2.359 25 I HA 0.647 4.817 4.170 0.000 0.000 0.284 25 I C 1.042 177.105 176.117 -0.089 0.000 1.018 25 I CA -0.105 61.118 61.300 -0.128 0.000 1.173 25 I CB 1.198 39.209 38.000 0.018 0.000 1.326 25 I HN 0.227 nan 8.210 nan 0.000 0.462 26 G N 3.439 112.169 108.800 -0.116 0.000 2.543 26 G HA2 0.262 4.222 3.960 0.000 0.000 0.267 26 G HA3 0.262 4.222 3.960 0.000 0.000 0.267 26 G C 0.652 175.533 174.900 -0.032 0.000 1.406 26 G CA -0.336 44.722 45.100 -0.071 0.000 1.048 26 G HN 0.453 nan 8.290 nan 0.000 0.548 27 K N -0.608 119.780 120.400 -0.019 0.000 2.439 27 K HA 0.189 4.509 4.320 0.000 0.000 0.197 27 K C 2.135 178.735 176.600 0.000 0.000 1.041 27 K CA 1.488 57.772 56.287 -0.004 0.000 0.970 27 K CB -0.399 32.100 32.500 -0.002 0.000 0.773 27 K HN 0.351 nan 8.250 nan 0.000 0.479 28 A N 0.678 123.488 122.820 -0.016 0.000 1.844 28 A HA 0.009 4.329 4.320 0.000 0.000 0.212 28 A C 1.728 179.327 177.584 0.025 0.000 1.221 28 A CA 0.820 52.853 52.037 -0.007 0.000 0.607 28 A CB -0.320 18.657 19.000 -0.039 0.000 0.878 28 A HN 0.289 nan 8.150 nan 0.000 0.451 29 R N 0.090 120.579 120.500 -0.018 0.000 2.366 29 R HA 0.145 4.485 4.340 0.000 0.000 0.201 29 R C 1.533 177.965 176.300 0.221 0.000 1.057 29 R CA 0.340 56.486 56.100 0.076 0.000 1.086 29 R CB -0.345 29.787 30.300 -0.281 0.000 0.914 29 R HN 0.548 nan 8.270 nan 0.000 0.476 30 A N 1.601 124.495 122.820 0.122 0.000 2.250 30 A HA -0.025 4.295 4.320 0.000 0.000 0.222 30 A C 1.634 179.281 177.584 0.104 0.000 1.768 30 A CA 0.377 52.480 52.037 0.110 0.000 0.660 30 A CB -0.168 18.860 19.000 0.048 0.000 1.318 30 A HN 0.090 nan 8.150 nan 0.000 0.527 31 K N 0.065 120.503 120.400 0.063 0.000 2.127 31 K HA -0.201 4.119 4.320 0.000 0.000 0.208 31 K C 1.927 178.564 176.600 0.061 0.000 1.047 31 K CA 1.482 57.795 56.287 0.045 0.000 0.927 31 K CB -0.110 32.407 32.500 0.029 0.000 0.716 31 K HN 0.547 nan 8.250 nan 0.000 0.450 32 E N 0.803 121.067 120.200 0.106 0.000 2.265 32 E HA -0.145 4.205 4.350 0.000 0.000 0.196 32 E C 1.437 178.143 176.600 0.177 0.000 0.996 32 E CA 1.133 57.619 56.400 0.144 0.000 0.832 32 E CB 0.137 29.957 29.700 0.199 0.000 0.756 32 E HN 0.341 nan 8.360 nan 0.000 0.491 33 A N 0.010 122.959 122.820 0.214 0.000 2.169 33 A HA 0.175 4.495 4.320 0.000 0.000 0.210 33 A C 2.079 179.615 177.584 -0.081 0.000 1.168 33 A CA -0.196 51.953 52.037 0.186 0.000 0.813 33 A CB -0.028 19.261 19.000 0.481 0.000 0.861 33 A HN 0.219 nan 8.150 nan 0.000 0.481 34 L N 0.089 121.299 121.223 -0.022 0.000 2.395 34 L HA -0.090 4.250 4.340 0.000 0.000 0.218 34 L C 2.466 179.274 176.870 -0.102 0.000 1.130 34 L CA 1.360 56.166 54.840 -0.057 0.000 0.826 34 L CB -0.210 41.839 42.059 -0.016 0.000 0.941 34 L HN 0.709 nan 8.230 nan 0.000 0.451 35 E N -0.354 119.780 120.200 -0.110 0.000 2.102 35 E HA -0.116 4.234 4.350 0.000 0.000 0.190 35 E C 1.531 178.017 176.600 -0.190 0.000 0.971 35 E CA 0.297 56.631 56.400 -0.110 0.000 0.821 35 E CB -0.011 29.650 29.700 -0.064 0.000 0.777 35 E HN 0.095 nan 8.360 nan 0.000 0.460 36 K N 0.836 121.039 120.400 -0.329 0.000 2.525 36 K HA 0.025 4.345 4.320 0.000 0.000 0.192 36 K C 1.659 177.902 176.600 -0.595 0.000 1.029 36 K CA 1.360 57.345 56.287 -0.503 0.000 1.029 36 K CB 0.373 32.410 32.500 -0.773 0.000 0.814 36 K HN 0.501 nan 8.250 nan 0.000 0.503 37 T N -4.888 109.395 114.554 -0.450 0.000 2.987 37 T HA 0.216 4.566 4.350 0.000 0.000 0.248 37 T C 1.266 175.869 174.700 -0.162 0.000 0.997 37 T CA 0.509 62.433 62.100 -0.293 0.000 1.013 37 T CB 0.454 69.187 68.868 -0.225 0.000 1.077 37 T HN 0.157 nan 8.240 nan 0.000 0.483 38 G N 1.872 110.585 108.800 -0.146 0.000 2.149 38 G HA2 -0.152 3.808 3.960 0.000 0.000 0.235 38 G HA3 -0.152 3.808 3.960 0.000 0.000 0.235 38 G C -0.148 174.714 174.900 -0.064 0.000 1.018 38 G CA 0.033 45.078 45.100 -0.091 0.000 0.728 38 G HN 0.693 nan 8.290 nan 0.000 0.508 39 I N 0.334 120.867 120.570 -0.061 0.000 2.354 39 I HA 0.237 4.407 4.170 0.000 0.000 0.292 39 I C 0.569 176.667 176.117 -0.031 0.000 0.989 39 I CA -1.187 60.090 61.300 -0.039 0.000 1.188 39 I CB 1.435 39.416 38.000 -0.031 0.000 1.342 39 I HN 0.129 nan 8.210 nan 0.000 0.457 40 N N 7.945 126.631 118.700 -0.025 0.000 2.292 40 N HA -0.013 4.727 4.740 0.000 0.000 0.258 40 N C -1.907 173.593 175.510 -0.017 0.000 1.261 40 N CA -0.648 52.390 53.050 -0.020 0.000 0.845 40 N CB 0.828 39.305 38.487 -0.017 0.000 1.064 40 N HN 0.286 nan 8.380 nan 0.000 0.471 41 P HA 0.038 nan 4.420 nan 0.000 0.222 41 P C 0.283 177.574 177.300 -0.015 0.000 1.153 41 P CA 0.949 64.042 63.100 -0.013 0.000 0.798 41 P CB 0.190 31.885 31.700 -0.009 0.000 0.796 42 A N -0.621 122.191 122.820 -0.014 0.000 2.021 42 A HA 0.015 4.335 4.320 0.000 0.000 0.216 42 A C 1.056 178.632 177.584 -0.014 0.000 1.163 42 A CA 0.818 52.846 52.037 -0.013 0.000 0.676 42 A CB -1.702 17.292 19.000 -0.011 0.000 0.818 42 A HN 0.271 nan 8.150 nan 0.000 0.453 43 T N 0.215 114.761 114.554 -0.014 0.000 2.908 43 T HA 0.229 4.579 4.350 0.000 0.000 0.301 43 T C 0.367 175.058 174.700 -0.014 0.000 1.019 43 T CA -0.595 61.497 62.100 -0.013 0.000 1.152 43 T CB 0.417 69.278 68.868 -0.012 0.000 0.966 43 T HN 0.287 nan 8.240 nan 0.000 0.540 44 R N 2.359 122.851 120.500 -0.013 0.000 2.905 44 R HA 0.091 4.431 4.340 0.000 0.000 0.273 44 R C 1.504 177.796 176.300 -0.014 0.000 1.033 44 R CA -0.333 55.758 56.100 -0.014 0.000 1.182 44 R CB 0.060 30.354 30.300 -0.009 0.000 1.097 44 R HN 0.630 nan 8.270 nan 0.000 0.504 45 V N 1.552 121.457 119.914 -0.015 0.000 3.052 45 V HA -0.139 3.981 4.120 0.000 0.000 0.254 45 V C 1.882 177.974 176.094 -0.003 0.000 1.100 45 V CA 1.621 63.914 62.300 -0.012 0.000 1.112 45 V CB -0.489 31.324 31.823 -0.017 0.000 0.738 45 V HN 0.710 nan 8.190 nan 0.000 0.469 46 K N 0.821 121.220 120.400 -0.002 0.000 2.487 46 K HA 0.055 4.375 4.320 0.000 0.000 0.192 46 K C -0.762 175.838 176.600 0.001 0.000 1.027 46 K CA 0.522 56.810 56.287 0.002 0.000 1.054 46 K CB -0.058 32.444 32.500 0.004 0.000 0.824 46 K HN 0.448 nan 8.250 nan 0.000 0.510 47 D N 2.296 122.695 120.400 -0.001 0.000 2.473 47 D HA 0.402 5.042 4.640 0.000 0.000 0.253 47 D C -1.100 175.198 176.300 -0.003 0.000 1.233 47 D CA -0.543 53.456 54.000 -0.002 0.000 0.908 47 D CB 1.474 42.273 40.800 -0.003 0.000 1.170 47 D HN 0.283 nan 8.370 nan 0.000 0.558 48 L N -0.977 120.244 121.223 -0.002 0.000 3.729 48 L HA 0.363 4.703 4.340 0.000 0.000 0.263 48 L C -0.832 176.037 176.870 -0.001 0.000 0.992 48 L CA -1.085 53.754 54.840 -0.003 0.000 1.118 48 L CB 0.452 42.509 42.059 -0.003 0.000 1.885 48 L HN 0.185 nan 8.230 nan 0.000 0.531 49 T N 0.890 115.442 114.554 -0.003 0.000 2.785 49 T HA 0.009 4.359 4.350 0.000 0.000 0.341 49 T C 1.138 175.838 174.700 0.000 0.000 1.093 49 T CA 0.167 62.266 62.100 -0.002 0.000 1.103 49 T CB 0.539 69.405 68.868 -0.004 0.000 1.011 49 T HN 0.742 nan 8.240 nan 0.000 0.549 50 E N 0.255 120.456 120.200 0.001 0.000 2.347 50 E HA -0.007 4.343 4.350 0.000 0.000 0.196 50 E C 2.184 178.786 176.600 0.002 0.000 1.008 50 E CA 0.838 57.239 56.400 0.003 0.000 0.852 50 E CB -0.663 29.039 29.700 0.003 0.000 0.783 50 E HN 0.684 nan 8.360 nan 0.000 0.505 51 A N 1.877 124.696 122.820 -0.001 0.000 1.821 51 A HA -0.207 4.113 4.320 0.000 0.000 0.215 51 A C 2.052 179.635 177.584 -0.003 0.000 1.214 51 A CA 1.408 53.444 52.037 -0.003 0.000 0.608 51 A CB -0.706 18.291 19.000 -0.006 0.000 0.862 51 A HN 0.184 nan 8.150 nan 0.000 0.448 52 E N -0.484 119.713 120.200 -0.005 0.000 2.136 52 E HA -0.239 4.111 4.350 0.000 0.000 0.208 52 E C 1.973 178.574 176.600 0.001 0.000 1.035 52 E CA 1.782 58.178 56.400 -0.006 0.000 0.838 52 E CB -0.519 29.177 29.700 -0.007 0.000 0.748 52 E HN 0.384 nan 8.360 nan 0.000 0.459 53 V N 0.583 120.500 119.914 0.005 0.000 2.216 53 V HA -0.251 3.869 4.120 0.000 0.000 0.242 53 V C 2.343 178.447 176.094 0.016 0.000 1.042 53 V CA 1.762 64.070 62.300 0.012 0.000 0.991 53 V CB -0.551 31.279 31.823 0.012 0.000 0.633 53 V HN 0.141 nan 8.190 nan 0.000 0.449 54 V N 0.442 120.363 119.914 0.012 0.000 2.453 54 V HA -0.313 3.807 4.120 0.000 0.000 0.252 54 V C 2.541 178.644 176.094 0.015 0.000 1.068 54 V CA 2.467 64.775 62.300 0.013 0.000 1.070 54 V CB -1.013 30.815 31.823 0.008 0.000 0.664 54 V HN 0.524 nan 8.190 nan 0.000 0.461 55 R N -0.289 120.217 120.500 0.010 0.000 2.073 55 R HA -0.145 4.195 4.340 0.000 0.000 0.234 55 R C 2.378 178.690 176.300 0.020 0.000 1.134 55 R CA 1.582 57.686 56.100 0.006 0.000 0.952 55 R CB -0.325 29.971 30.300 -0.007 0.000 0.850 55 R HN 0.411 nan 8.270 nan 0.000 0.433 56 L N 1.592 122.829 121.223 0.023 0.000 2.056 56 L HA -0.160 4.180 4.340 0.000 0.000 0.207 56 L C 2.468 179.386 176.870 0.081 0.000 1.078 56 L CA 1.824 56.693 54.840 0.048 0.000 0.749 56 L CB -1.050 41.032 42.059 0.039 0.000 0.901 56 L HN 0.301 nan 8.230 nan 0.000 0.433 57 R N -0.334 120.198 120.500 0.053 0.000 2.091 57 R HA -0.180 4.160 4.340 0.000 0.000 0.238 57 R C 1.951 178.268 176.300 0.027 0.000 1.136 57 R CA 1.407 57.533 56.100 0.044 0.000 0.959 57 R CB -0.004 30.315 30.300 0.032 0.000 0.856 57 R HN 0.364 nan 8.270 nan 0.000 0.437 58 E N 0.114 120.331 120.200 0.028 0.000 2.065 58 E HA -0.255 4.095 4.350 0.000 0.000 0.201 58 E C 1.626 178.226 176.600 -0.001 0.000 1.016 58 E CA 1.389 57.797 56.400 0.013 0.000 0.818 58 E CB -0.758 28.955 29.700 0.022 0.000 0.749 58 E HN 0.381 nan 8.360 nan 0.000 0.453 59 Y N 1.763 121.992 120.300 -0.119 0.000 2.194 59 Y HA -0.286 4.264 4.550 -0.000 0.000 0.239 59 Y C 2.520 178.245 175.900 -0.291 0.000 1.040 59 Y CA 1.514 59.491 58.100 -0.205 0.000 1.036 59 Y CB -0.919 37.428 38.460 -0.189 0.000 0.992 59 Y HN -0.183 nan 8.280 nan 0.000 0.486 60 V N 0.890 120.642 119.914 -0.270 0.000 2.233 60 V HA -0.459 3.661 4.120 0.000 0.000 0.256 60 V C 2.321 178.284 176.094 -0.218 0.000 1.069 60 V CA 2.633 64.757 62.300 -0.293 0.000 1.054 60 V CB -1.121 30.770 31.823 0.113 0.000 0.664 60 V HN 0.629 nan 8.190 nan 0.000 0.453 61 E N -0.257 119.904 120.200 -0.064 0.000 2.273 61 E HA -0.256 4.094 4.350 0.000 0.000 0.198 61 E C 1.716 178.277 176.600 -0.064 0.000 1.002 61 E CA 1.828 58.219 56.400 -0.016 0.000 0.828 61 E CB -0.017 29.687 29.700 0.006 0.000 0.747 61 E HN 0.813 nan 8.360 nan 0.000 0.491 62 N N -1.748 116.850 118.700 -0.171 0.000 2.516 62 N HA 0.016 4.756 4.740 0.000 0.000 0.197 62 N C 1.236 176.571 175.510 -0.293 0.000 1.064 62 N CA 0.711 53.660 53.050 -0.168 0.000 0.866 62 N CB 0.142 38.550 38.487 -0.130 0.000 1.255 62 N HN -0.086 nan 8.380 nan 0.000 0.447 63 T N 0.378 114.562 114.554 -0.616 0.000 2.869 63 T HA -0.109 4.241 4.350 0.000 0.000 0.270 63 T C -0.014 174.314 174.700 -0.620 0.000 1.082 63 T CA 1.651 63.185 62.100 -0.943 0.000 1.123 63 T CB -0.163 67.472 68.868 -2.055 0.000 0.856 63 T HN 0.496 nan 8.240 nan 0.000 0.499 64 W N -1.139 120.063 121.300 -0.164 0.000 3.029 64 W HA 0.669 5.329 4.660 0.000 0.000 0.381 64 W C -1.504 174.980 176.519 -0.058 0.000 1.931 64 W CA -1.171 56.115 57.345 -0.098 0.000 1.583 64 W CB 0.288 29.690 29.460 -0.098 0.000 1.333 64 W HN -0.180 nan 8.180 nan 0.000 0.648 65 K N 0.910 121.556 120.400 0.410 0.000 2.622 65 K HA 0.560 4.880 4.320 0.000 0.000 0.263 65 K C -1.957 174.670 176.600 0.044 0.000 0.947 65 K CA -0.459 55.947 56.287 0.198 0.000 0.885 65 K CB 1.169 33.746 32.500 0.128 0.000 1.362 65 K HN 0.840 nan 8.250 nan 0.000 0.413 66 L N 1.859 123.155 121.223 0.122 0.000 5.602 66 L HA -0.058 4.282 4.340 0.000 0.000 0.233 66 L C -0.963 176.022 176.870 0.191 0.000 1.128 66 L CA -0.683 54.255 54.840 0.165 0.000 0.716 66 L CB 0.351 42.504 42.059 0.157 0.000 1.411 66 L HN 0.849 nan 8.230 nan 0.000 0.183 67 E N 2.447 122.771 120.200 0.207 0.000 3.288 67 E HA 0.257 4.607 4.350 0.000 0.000 0.237 67 E C 1.066 177.675 176.600 0.015 0.000 0.958 67 E CA 2.329 58.793 56.400 0.108 0.000 0.947 67 E CB -0.155 29.600 29.700 0.092 0.000 0.896 67 E HN 0.825 nan 8.360 nan 0.000 0.566 68 G N 4.174 112.936 108.800 -0.064 0.000 5.005 68 G HA2 -0.316 3.644 3.960 0.000 0.000 0.251 68 G HA3 -0.316 3.644 3.960 0.000 0.000 0.251 68 G C -0.067 174.826 174.900 -0.013 0.000 1.536 68 G CA 0.211 45.277 45.100 -0.057 0.000 1.060 68 G HN 0.698 nan 8.290 nan 0.000 0.683 69 E N -0.157 120.054 120.200 0.019 0.000 2.683 69 E HA 0.610 4.960 4.350 0.000 0.000 0.389 69 E C -0.015 176.612 176.600 0.045 0.000 1.040 69 E CA 0.324 56.742 56.400 0.030 0.000 0.739 69 E CB 0.255 29.963 29.700 0.014 0.000 1.597 69 E HN 0.691 nan 8.360 nan 0.000 0.381 70 L N 2.634 123.905 121.223 0.080 0.000 3.099 70 L HA 0.413 4.753 4.340 0.000 0.000 0.165 70 L C 1.978 178.910 176.870 0.103 0.000 1.151 70 L CA -0.078 54.830 54.840 0.114 0.000 0.878 70 L CB -0.019 42.159 42.059 0.199 0.000 1.615 70 L HN 0.394 nan 8.230 nan 0.000 0.545 71 R N 1.009 121.567 120.500 0.096 0.000 2.178 71 R HA -0.229 4.111 4.340 0.000 0.000 0.257 71 R C 1.737 178.012 176.300 -0.040 0.000 1.163 71 R CA 2.248 58.321 56.100 -0.044 0.000 0.981 71 R CB -0.388 29.647 30.300 -0.441 0.000 0.878 71 R HN 0.573 nan 8.270 nan 0.000 0.454 72 A N -0.542 122.257 122.820 -0.035 0.000 2.167 72 A HA -0.052 4.268 4.320 0.000 0.000 0.214 72 A C 1.877 179.457 177.584 -0.007 0.000 1.151 72 A CA 1.030 53.050 52.037 -0.028 0.000 0.735 72 A CB -0.292 18.690 19.000 -0.028 0.000 0.802 72 A HN 0.588 nan 8.150 nan 0.000 0.467 73 E N -0.367 119.841 120.200 0.012 0.000 2.170 73 E HA -0.034 4.316 4.350 0.000 0.000 0.191 73 E C 1.335 177.946 176.600 0.017 0.000 0.981 73 E CA 0.840 57.250 56.400 0.018 0.000 0.830 73 E CB 0.132 29.849 29.700 0.029 0.000 0.775 73 E HN 0.300 nan 8.360 nan 0.000 0.470 74 V N 1.148 121.078 119.914 0.026 0.000 3.041 74 V HA -0.089 4.031 4.120 0.000 0.000 0.260 74 V C 2.081 178.175 176.094 -0.001 0.000 1.105 74 V CA 1.092 63.407 62.300 0.025 0.000 1.125 74 V CB -0.239 31.616 31.823 0.053 0.000 0.730 74 V HN 0.349 nan 8.190 nan 0.000 0.479 75 A N 1.027 123.840 122.820 -0.012 0.000 1.823 75 A HA -0.115 4.205 4.320 0.000 0.000 0.214 75 A C 2.426 179.992 177.584 -0.029 0.000 1.227 75 A CA 1.942 53.959 52.037 -0.032 0.000 0.616 75 A CB -1.262 17.717 19.000 -0.035 0.000 0.874 75 A HN 0.566 nan 8.150 nan 0.000 0.455 76 A N -0.411 122.397 122.820 -0.019 0.000 2.139 76 A HA -0.226 4.094 4.320 0.000 0.000 0.221 76 A C 1.958 179.538 177.584 -0.008 0.000 1.159 76 A CA 1.927 53.955 52.037 -0.014 0.000 0.662 76 A CB -0.900 18.096 19.000 -0.008 0.000 0.796 76 A HN 0.641 nan 8.150 nan 0.000 0.463 77 N N 0.764 119.462 118.700 -0.003 0.000 2.006 77 N HA -0.143 4.597 4.740 0.000 0.000 0.196 77 N C 1.596 177.112 175.510 0.010 0.000 1.057 77 N CA 2.063 55.118 53.050 0.008 0.000 0.853 77 N CB -0.384 38.113 38.487 0.016 0.000 1.051 77 N HN 0.529 nan 8.380 nan 0.000 0.423 78 I N 1.029 121.595 120.570 -0.006 0.000 2.423 78 I HA -0.242 3.928 4.170 0.000 0.000 0.254 78 I C 2.346 178.449 176.117 -0.023 0.000 1.151 78 I CA 0.826 62.115 61.300 -0.019 0.000 1.421 78 I CB -0.188 37.715 38.000 -0.161 0.000 1.079 78 I HN 0.190 nan 8.210 nan 0.000 0.431 79 K N 0.804 121.186 120.400 -0.029 0.000 1.991 79 K HA -0.244 4.076 4.320 0.000 0.000 0.212 79 K C 2.220 178.818 176.600 -0.003 0.000 1.049 79 K CA 1.581 57.855 56.287 -0.022 0.000 0.932 79 K CB -0.297 32.190 32.500 -0.020 0.000 0.717 79 K HN 0.164 nan 8.250 nan 0.000 0.441 80 R N 1.200 121.703 120.500 0.004 0.000 2.196 80 R HA -0.206 4.134 4.340 0.000 0.000 0.259 80 R C 1.852 178.163 176.300 0.018 0.000 1.154 80 R CA 1.749 57.856 56.100 0.012 0.000 0.976 80 R CB -0.566 29.743 30.300 0.015 0.000 0.888 80 R HN 0.197 nan 8.270 nan 0.000 0.453 81 L N 1.756 122.996 121.223 0.028 0.000 2.721 81 L HA -0.077 4.263 4.340 0.000 0.000 0.241 81 L C 1.810 178.697 176.870 0.028 0.000 1.168 81 L CA 0.127 54.989 54.840 0.036 0.000 0.866 81 L CB -0.489 41.609 42.059 0.065 0.000 0.996 81 L HN 0.407 nan 8.230 nan 0.000 0.451 82 M N -0.532 119.078 119.600 0.017 0.000 2.571 82 M HA 0.133 4.614 4.480 0.000 0.000 0.235 82 M C 0.294 176.602 176.300 0.013 0.000 1.216 82 M CA -0.196 55.111 55.300 0.012 0.000 0.979 82 M CB -0.717 31.884 32.600 0.002 0.000 1.616 82 M HN 0.088 nan 8.290 nan 0.000 0.469 83 D N 2.079 122.489 120.400 0.017 0.000 1.944 83 D HA -0.103 4.537 4.640 0.000 0.000 0.262 83 D C 1.480 177.790 176.300 0.018 0.000 1.127 83 D CA -0.025 53.985 54.000 0.017 0.000 0.957 83 D CB -0.007 40.805 40.800 0.019 0.000 1.227 83 D HN 0.220 nan 8.370 nan 0.000 0.483 84 I N -0.689 119.892 120.570 0.019 0.000 2.916 84 I HA 0.079 4.249 4.170 0.000 0.000 0.267 84 I C 1.355 177.487 176.117 0.026 0.000 1.263 84 I CA 1.371 62.683 61.300 0.020 0.000 1.471 84 I CB -1.482 36.530 38.000 0.019 0.000 1.089 84 I HN 0.762 nan 8.210 nan 0.000 0.468 85 G N 1.741 110.559 108.800 0.030 0.000 2.756 85 G HA2 -0.139 3.821 3.960 0.000 0.000 0.151 85 G HA3 -0.139 3.821 3.960 0.000 0.000 0.151 85 G C 0.268 175.201 174.900 0.055 0.000 1.071 85 G CA -0.393 44.730 45.100 0.038 0.000 0.881 85 G HN 0.431 nan 8.290 nan 0.000 0.517 86 C N -0.514 118.816 119.300 0.051 0.000 2.597 86 C HA 0.384 4.844 4.460 0.000 0.000 0.412 86 C C 1.837 176.885 174.990 0.096 0.000 1.348 86 C CA 0.064 59.124 59.018 0.071 0.000 1.769 86 C CB -0.338 27.434 27.740 0.053 0.000 2.641 86 C HN 0.895 nan 8.230 nan 0.000 0.612 87 Y N 2.435 122.735 120.300 -0.001 0.000 2.081 87 Y HA -0.194 4.356 4.550 -0.000 0.000 0.280 87 Y C 2.792 178.683 175.900 -0.016 0.000 1.163 87 Y CA 2.584 60.680 58.100 -0.007 0.000 1.135 87 Y CB -0.558 37.895 38.460 -0.012 0.000 0.970 87 Y HN 0.835 nan 8.280 nan 0.000 0.498 88 R N -0.045 120.384 120.500 -0.119 0.000 2.200 88 R HA -0.134 4.206 4.340 0.000 0.000 0.234 88 R C 2.309 178.487 176.300 -0.203 0.000 1.127 88 R CA 1.192 57.144 56.100 -0.246 0.000 0.989 88 R CB -0.726 29.514 30.300 -0.099 0.000 0.869 88 R HN 0.582 nan 8.270 nan 0.000 0.459 89 G N 0.881 109.634 108.800 -0.079 0.000 2.404 89 G HA2 -0.062 3.898 3.960 0.000 0.000 0.214 89 G HA3 -0.062 3.898 3.960 0.000 0.000 0.214 89 G C 0.745 175.637 174.900 -0.014 0.000 1.189 89 G CA 0.164 45.267 45.100 0.004 0.000 0.789 89 G HN 0.127 nan 8.290 nan 0.000 0.533 90 L N -1.348 119.833 121.223 -0.071 0.000 2.444 90 L HA 0.197 4.537 4.340 0.000 0.000 0.251 90 L C 1.850 178.628 176.870 -0.152 0.000 1.247 90 L CA -0.401 54.397 54.840 -0.070 0.000 0.825 90 L CB 0.212 42.249 42.059 -0.037 0.000 1.129 90 L HN 0.267 nan 8.230 nan 0.000 0.527 91 R N -0.944 119.488 120.500 -0.113 0.000 1.373 91 R HA -0.313 4.027 4.340 0.000 0.000 0.053 91 R C 1.657 177.951 176.300 -0.010 0.000 0.951 91 R CA 2.385 58.413 56.100 -0.121 0.000 1.972 91 R CB -1.628 28.497 30.300 -0.292 0.000 0.285 91 R HN 0.803 nan 8.270 nan 0.000 0.723 92 H N 0.119 119.118 119.070 -0.117 0.000 2.363 92 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 92 H C 2.300 177.593 175.328 -0.057 0.000 1.074 92 H CA 1.396 57.397 56.048 -0.077 0.000 1.354 92 H CB 0.157 29.874 29.762 -0.075 0.000 1.397 92 H HN 0.094 nan 8.280 nan 0.000 0.516 93 R N 0.876 121.421 120.500 0.075 0.000 2.091 93 R HA -0.072 4.268 4.340 0.000 0.000 0.238 93 R C 0.319 176.625 176.300 0.009 0.000 1.136 93 R CA 1.295 57.408 56.100 0.022 0.000 0.959 93 R CB 0.191 30.498 30.300 0.013 0.000 0.856 93 R HN -0.006 nan 8.270 nan 0.000 0.437 94 R N -0.677 119.829 120.500 0.009 0.000 2.835 94 R HA 0.323 4.663 4.340 0.000 0.000 0.290 94 R C -1.113 175.191 176.300 0.007 0.000 1.410 94 R CA -0.083 56.020 56.100 0.005 0.000 1.590 94 R CB 0.695 30.998 30.300 0.005 0.000 1.288 94 R HN 0.360 nan 8.270 nan 0.000 0.637 95 G N 1.874 110.683 108.800 0.015 0.000 2.580 95 G HA2 -0.202 3.758 3.960 0.000 0.000 0.289 95 G HA3 -0.202 3.758 3.960 0.000 0.000 0.289 95 G C -0.412 174.495 174.900 0.013 0.000 0.118 95 G CA 0.566 45.679 45.100 0.021 0.000 1.158 95 G HN 0.433 nan 8.290 nan 0.000 0.544 96 L N 4.055 125.285 121.223 0.011 0.000 2.940 96 L HA 0.364 4.704 4.340 0.000 0.000 0.247 96 L C -2.540 174.301 176.870 -0.047 0.000 0.970 96 L CA -1.648 53.184 54.840 -0.013 0.000 1.003 96 L CB 3.063 45.110 42.059 -0.020 0.000 1.552 96 L HN 0.355 nan 8.230 nan 0.000 0.432 97 P HA 0.250 nan 4.420 nan 0.000 0.296 97 P C -0.933 176.321 177.300 -0.077 0.000 1.306 97 P CA -0.409 62.649 63.100 -0.071 0.000 0.818 97 P CB 1.899 33.579 31.700 -0.034 0.000 0.969 98 V N 5.772 125.504 119.914 -0.303 0.000 2.184 98 V HA 0.301 4.421 4.120 0.000 0.000 0.262 98 V C 1.118 177.083 176.094 -0.214 0.000 1.209 98 V CA -0.002 62.102 62.300 -0.326 0.000 1.070 98 V CB -0.705 30.785 31.823 -0.555 0.000 1.244 98 V HN 0.519 nan 8.190 nan 0.000 0.477 99 R N 2.323 122.756 120.500 -0.111 0.000 2.734 99 R HA 0.385 4.725 4.340 0.000 0.000 0.395 99 R C 0.845 177.140 176.300 -0.010 0.000 1.096 99 R CA -0.184 55.883 56.100 -0.054 0.000 1.071 99 R CB 1.470 31.744 30.300 -0.044 0.000 1.348 99 R HN 0.733 nan 8.270 nan 0.000 0.600 100 G N 2.084 110.891 108.800 0.012 0.000 2.511 100 G HA2 -0.301 3.659 3.960 0.000 0.000 0.175 100 G HA3 -0.301 3.659 3.960 0.000 0.000 0.175 100 G C -0.434 174.482 174.900 0.026 0.000 0.233 100 G CA 0.261 45.391 45.100 0.050 0.000 1.033 100 G HN 0.413 nan 8.290 nan 0.000 0.464 101 Q N 0.600 120.414 119.800 0.023 0.000 2.814 101 Q HA 0.489 4.829 4.340 0.000 0.000 0.322 101 Q C -0.063 175.946 176.000 0.016 0.000 0.861 101 Q CA -1.276 54.535 55.803 0.014 0.000 0.773 101 Q CB 0.940 29.681 28.738 0.005 0.000 1.423 101 Q HN 0.371 nan 8.270 nan 0.000 0.495 102 R N 2.210 122.717 120.500 0.011 0.000 2.435 102 R HA 0.022 4.362 4.340 0.000 0.000 0.325 102 R C 0.674 176.980 176.300 0.010 0.000 1.149 102 R CA 0.563 56.670 56.100 0.011 0.000 0.995 102 R CB -0.470 29.834 30.300 0.007 0.000 1.008 102 R HN 0.863 nan 8.270 nan 0.000 0.470 103 T N -0.781 113.781 114.554 0.014 0.000 3.088 103 T HA -0.017 4.333 4.350 0.000 0.000 0.259 103 T C 1.596 176.303 174.700 0.011 0.000 1.122 103 T CA 0.078 62.186 62.100 0.013 0.000 1.095 103 T CB 0.305 69.184 68.868 0.017 0.000 0.930 103 T HN 0.454 nan 8.240 nan 0.000 0.508 104 R N 2.188 122.695 120.500 0.011 0.000 2.213 104 R HA -0.008 4.332 4.340 0.000 0.000 0.198 104 R C 1.124 177.428 176.300 0.007 0.000 1.047 104 R CA 1.756 57.861 56.100 0.009 0.000 0.951 104 R CB -1.029 29.276 30.300 0.008 0.000 0.730 104 R HN 0.492 nan 8.270 nan 0.000 0.493 105 T N -0.384 114.173 114.554 0.006 0.000 2.788 105 T HA 0.236 4.586 4.350 0.000 0.000 0.287 105 T C 0.088 174.791 174.700 0.004 0.000 1.007 105 T CA -0.292 61.811 62.100 0.004 0.000 1.005 105 T CB 0.455 69.325 68.868 0.004 0.000 1.012 105 T HN 0.723 nan 8.240 nan 0.000 0.530 106 N N 0.488 119.190 118.700 0.004 0.000 4.307 106 N HA -0.121 4.619 4.740 0.000 0.000 0.264 106 N C 0.574 176.086 175.510 0.004 0.000 0.892 106 N CA 2.031 55.083 53.050 0.003 0.000 0.997 106 N CB -1.574 36.915 38.487 0.003 0.000 0.808 106 N HN 2.121 nan 8.380 nan 0.000 0.600 107 A N -2.636 120.186 122.820 0.003 0.000 3.115 107 A HA -0.221 4.099 4.320 0.000 0.000 0.255 107 A C 1.242 178.828 177.584 0.004 0.000 1.380 107 A CA 1.608 53.647 52.037 0.003 0.000 0.806 107 A CB -1.618 17.384 19.000 0.004 0.000 1.044 107 A HN 0.567 nan 8.150 nan 0.000 0.589 108 R N -0.340 120.162 120.500 0.003 0.000 2.093 108 R HA 0.053 4.393 4.340 0.000 0.000 0.224 108 R C 2.152 178.454 176.300 0.003 0.000 1.101 108 R CA 1.965 58.067 56.100 0.003 0.000 0.979 108 R CB -0.838 29.463 30.300 0.002 0.000 0.877 108 R HN 0.638 nan 8.270 nan 0.000 0.441 109 T N 0.423 114.979 114.554 0.004 0.000 2.918 109 T HA -0.117 4.233 4.350 0.000 0.000 0.271 109 T C 1.193 175.898 174.700 0.008 0.000 1.104 109 T CA 1.248 63.351 62.100 0.005 0.000 1.114 109 T CB -0.109 68.762 68.868 0.006 0.000 0.855 109 T HN 0.224 nan 8.240 nan 0.000 0.518 110 R N 0.141 120.645 120.500 0.008 0.000 2.543 110 R HA 0.226 4.566 4.340 0.000 0.000 0.323 110 R C -0.328 175.977 176.300 0.008 0.000 1.002 110 R CA -0.008 56.098 56.100 0.011 0.000 1.106 110 R CB 0.685 30.994 30.300 0.015 0.000 1.280 110 R HN 0.219 nan 8.270 nan 0.000 0.549 111 K N 0.430 120.833 120.400 0.005 0.000 2.502 111 K HA 0.353 4.673 4.320 0.000 0.000 0.254 111 K C -0.511 176.090 176.600 0.002 0.000 0.947 111 K CA -0.492 55.798 56.287 0.004 0.000 0.834 111 K CB 2.316 34.818 32.500 0.004 0.000 1.112 111 K HN -0.002 nan 8.250 nan 0.000 0.427 112 G N 4.980 113.781 108.800 0.001 0.000 2.522 112 G HA2 0.568 4.528 3.960 0.000 0.000 0.318 112 G HA3 0.568 4.528 3.960 0.000 0.000 0.318 112 G C -2.353 172.547 174.900 -0.001 0.000 1.192 112 G CA -1.271 43.828 45.100 -0.001 0.000 0.988 112 G HN 0.531 nan 8.290 nan 0.000 0.480 113 P HA -0.165 nan 4.420 nan 0.000 0.299 113 P C -1.316 175.984 177.300 0.000 0.000 1.970 113 P CA -0.094 63.006 63.100 -0.000 0.000 1.766 113 P CB 0.127 31.826 31.700 -0.001 0.000 0.236 114 R N 0.527 121.027 120.500 0.000 0.000 2.393 114 R HA 0.363 4.703 4.340 0.000 0.000 0.315 114 R C 0.668 176.969 176.300 0.001 0.000 0.952 114 R CA -0.973 55.128 56.100 0.001 0.000 0.842 114 R CB 1.058 31.359 30.300 0.001 0.000 1.163 114 R HN 0.242 nan 8.270 nan 0.000 0.450 115 K N 1.079 121.480 120.400 0.001 0.000 2.555 115 K HA -0.004 4.316 4.320 0.000 0.000 0.193 115 K C 0.693 177.293 176.600 0.001 0.000 1.032 115 K CA 0.574 56.862 56.287 0.001 0.000 1.004 115 K CB -0.152 32.349 32.500 0.001 0.000 0.804 115 K HN 0.808 nan 8.250 nan 0.000 0.496 116 T N -0.839 113.716 114.554 0.001 0.000 13.621 116 T HA -0.347 4.003 4.350 0.000 0.000 0.419 116 T C 0.265 174.966 174.700 0.001 0.000 1.441 116 T CA 1.672 63.773 62.100 0.001 0.000 2.349 116 T CB -1.350 67.518 68.868 0.001 0.000 2.788 116 T HN 0.111 nan 8.240 nan 0.000 0.506 117 V N -0.175 119.740 119.914 0.001 0.000 3.615 117 V HA 0.214 4.334 4.120 0.000 0.000 0.516 117 V C -0.167 175.927 176.094 0.001 0.000 0.682 117 V CA 0.687 62.988 62.300 0.001 0.000 2.071 117 V CB -1.070 30.754 31.823 0.002 0.000 2.489 117 V HN 2.215 nan 8.190 nan 0.000 0.512 118 A N 1.162 123.982 122.820 0.001 0.000 2.593 118 A HA 1.032 5.352 4.320 0.000 0.000 0.290 118 A C 0.104 177.689 177.584 0.001 0.000 1.126 118 A CA 0.062 52.100 52.037 0.001 0.000 0.695 118 A CB 1.699 20.700 19.000 0.001 0.000 1.290 118 A HN 2.410 nan 8.150 nan 0.000 0.414 119 G N -0.315 108.486 108.800 0.001 0.000 2.531 119 G HA2 0.530 4.490 3.960 0.000 0.000 0.281 119 G HA3 0.530 4.490 3.960 0.000 0.000 0.281 119 G C -0.699 174.201 174.900 0.001 0.000 1.382 119 G CA -0.608 44.493 45.100 0.001 0.000 1.045 119 G HN 0.501 nan 8.290 nan 0.000 0.533 120 K N 1.099 121.500 120.400 0.001 0.000 2.267 120 K HA 0.229 4.549 4.320 0.000 0.000 0.282 120 K C 0.160 176.760 176.600 0.001 0.000 1.078 120 K CA -0.038 56.250 56.287 0.001 0.000 0.903 120 K CB 1.458 33.958 32.500 0.001 0.000 1.111 120 K HN 0.373 nan 8.250 nan 0.000 0.475 121 K N 2.014 122.415 120.400 0.001 0.000 2.318 121 K HA 0.284 4.604 4.320 0.000 0.000 0.243 121 K C 0.355 176.956 176.600 0.001 0.000 1.047 121 K CA -0.391 55.897 56.287 0.001 0.000 0.937 121 K CB 0.750 33.250 32.500 0.001 0.000 1.225 121 K HN 0.303 nan 8.250 nan 0.000 0.506 122 K N -0.495 119.905 120.400 0.001 0.000 2.208 122 K HA 0.598 4.918 4.320 0.000 0.000 0.241 122 K C -1.271 175.330 176.600 0.000 0.000 1.087 122 K CA -1.170 55.117 56.287 0.000 0.000 0.883 122 K CB 1.634 34.134 32.500 0.000 0.000 1.360 122 K HN 0.530 nan 8.250 nan 0.000 0.496 123 A N 2.319 125.139 122.820 0.000 0.000 2.273 123 A HA 0.328 4.648 4.320 0.000 0.000 0.320 123 A C -1.805 175.779 177.584 0.000 0.000 1.358 123 A CA -1.126 50.912 52.037 0.000 0.000 0.910 123 A CB -0.063 18.937 19.000 0.000 0.000 1.159 123 A HN 0.576 nan 8.150 nan 0.000 0.526 124 P HA 0.064 nan 4.420 nan 0.000 0.255 124 P C 0.200 177.501 177.300 0.000 0.000 1.301 124 P CA -0.213 62.887 63.100 0.000 0.000 0.817 124 P CB 0.180 31.880 31.700 0.000 0.000 1.259 125 R N 1.099 121.599 120.500 0.000 0.000 2.980 125 R HA 0.462 4.802 4.340 0.000 0.000 0.285 125 R C 0.932 177.232 176.300 0.000 0.000 1.072 125 R CA 0.639 56.739 56.100 0.000 0.000 1.203 125 R CB -0.449 29.851 30.300 0.000 0.000 1.163 125 R HN 0.202 nan 8.270 nan 0.000 0.545 126 K N 0.000 120.400 120.400 0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543