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 3d4r_1_C DATA FIRST_RESID -7 DATA SEQUENCE HENLYFQGXK IPKIYVEGEL NDGDRVAIEK DGNAIIFLEK DEEYSGNGKL DATA SEQUENCE LYQVIYDDLA KYXSLDTLKK DVLIQYPDKH TLTYLKAGTK LISVPAEGYK DATA SEQUENCE VYPIXDFGFR VLKGYRLATL ESKKGDLRYV NSPVSGTVIF XNEIPSERAN DATA SEQUENCE YVFYXLEE 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.333 175.328 0.009 0.000 0.993 -7 H CA 0.000 56.057 56.048 0.015 0.000 1.023 -7 H CB 0.000 29.780 29.762 0.030 0.000 1.292 -6 E N 1.706 121.915 120.200 0.016 0.000 2.460 -6 E HA 0.093 4.443 4.350 0.001 0.000 0.200 -6 E C 0.549 177.164 176.600 0.025 0.000 1.011 -6 E CA 0.416 56.820 56.400 0.006 0.000 0.912 -6 E CB 0.181 29.879 29.700 -0.003 0.000 0.953 -6 E HN 0.720 nan 8.360 nan 0.000 0.494 -5 N N 0.245 118.980 118.700 0.059 0.000 2.453 -5 N HA 0.225 4.965 4.740 0.001 0.000 0.253 -5 N C 0.101 175.682 175.510 0.119 0.000 1.252 -5 N CA -0.280 52.831 53.050 0.103 0.000 0.917 -5 N CB 0.800 39.375 38.487 0.148 0.000 1.117 -5 N HN 0.301 nan 8.380 nan 0.000 0.442 -4 L N 1.565 122.876 121.223 0.146 0.000 2.456 -4 L HA 0.065 4.405 4.340 0.001 0.000 0.272 -4 L C 0.058 176.981 176.870 0.088 0.000 1.189 -4 L CA -0.126 54.749 54.840 0.059 0.000 0.846 -4 L CB 0.011 42.092 42.059 0.036 0.000 1.111 -4 L HN 0.466 nan 8.230 nan 0.000 0.475 -3 Y N 2.714 122.904 120.300 -0.182 0.000 2.320 -3 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 -3 Y C -0.277 175.502 175.900 -0.201 0.000 1.055 -3 Y CA -0.635 57.426 58.100 -0.064 0.000 1.143 -3 Y CB 0.870 39.313 38.460 -0.028 0.000 1.193 -3 Y HN 0.357 nan 8.280 nan 0.000 0.477 -2 F N 3.525 123.248 119.950 -0.378 0.000 2.835 -2 F HA 0.230 4.758 4.527 0.001 0.000 0.342 -2 F C 0.104 175.629 175.800 -0.459 0.000 1.202 -2 F CA -0.370 57.494 58.000 -0.226 0.000 1.240 -2 F CB 0.107 39.148 39.000 0.067 0.000 1.005 -2 F HN 0.594 nan 8.300 nan 0.000 0.507 -1 Q N 0.280 119.448 119.800 -1.053 0.000 2.478 -1 Q HA -0.167 4.173 4.340 0.001 0.000 0.286 -1 Q C 0.892 176.786 176.000 -0.177 0.000 1.299 -1 Q CA 0.536 56.004 55.803 -0.557 0.000 0.826 -1 Q CB -1.820 26.846 28.738 -0.121 0.000 1.199 -1 Q HN 0.779 nan 8.270 nan 0.000 0.451 3 I N -0.803 119.560 120.570 -0.346 0.000 2.947 3 I HA 0.905 5.075 4.170 0.001 0.000 0.314 3 I C -2.447 173.263 176.117 -0.678 0.000 1.028 3 I CA -2.803 58.017 61.300 -0.801 0.000 1.077 3 I CB 2.085 39.468 38.000 -1.027 0.000 1.274 3 I HN 0.378 nan 8.210 nan 0.000 0.485 4 P HA 0.251 nan 4.420 nan 0.000 0.274 4 P C -1.409 175.706 177.300 -0.308 0.000 1.237 4 P CA -0.475 62.297 63.100 -0.548 0.000 0.793 4 P CB 0.438 31.701 31.700 -0.727 0.000 0.977 5 K N 1.244 121.524 120.400 -0.199 0.000 2.174 5 K HA 0.498 4.819 4.320 0.001 0.000 0.275 5 K C -0.186 176.355 176.600 -0.099 0.000 1.015 5 K CA -0.469 55.722 56.287 -0.158 0.000 0.933 5 K CB 0.817 33.243 32.500 -0.123 0.000 1.025 5 K HN 0.447 nan 8.250 nan 0.000 0.463 6 I N 2.847 123.324 120.570 -0.156 0.000 2.465 6 I HA 0.293 4.463 4.170 0.001 0.000 0.291 6 I C -1.564 174.417 176.117 -0.226 0.000 1.014 6 I CA -0.942 60.333 61.300 -0.042 0.000 1.093 6 I CB 0.892 38.950 38.000 0.095 0.000 1.267 6 I HN 0.515 nan 8.210 nan 0.000 0.431 7 Y N 5.870 126.150 120.300 -0.033 0.000 2.364 7 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 7 Y C -0.409 175.422 175.900 -0.114 0.000 0.975 7 Y CA -0.788 57.277 58.100 -0.059 0.000 1.089 7 Y CB 1.972 40.381 38.460 -0.085 0.000 1.192 7 Y HN 0.151 nan 8.280 nan 0.000 0.454 8 V N 2.666 122.582 119.914 0.003 0.000 2.588 8 V HA 0.228 4.349 4.120 0.001 0.000 0.304 8 V C -0.168 175.926 176.094 0.001 0.000 1.042 8 V CA -1.438 60.774 62.300 -0.147 0.000 0.877 8 V CB 1.784 33.313 31.823 -0.491 0.000 0.996 8 V HN 0.768 nan 8.190 nan 0.000 0.425 9 E N 2.988 123.182 120.200 -0.010 0.000 2.529 9 E HA 0.208 4.558 4.350 0.001 0.000 0.259 9 E C 1.241 177.904 176.600 0.105 0.000 0.966 9 E CA 1.021 57.459 56.400 0.063 0.000 0.937 9 E CB 0.463 30.185 29.700 0.036 0.000 0.923 9 E HN 1.201 nan 8.360 nan 0.000 0.468 10 G N 4.139 113.058 108.800 0.198 0.000 2.203 10 G HA2 -0.267 3.694 3.960 0.001 0.000 0.263 10 G HA3 -0.267 3.694 3.960 0.001 0.000 0.263 10 G C -0.008 174.908 174.900 0.027 0.000 1.012 10 G CA 0.482 45.662 45.100 0.134 0.000 0.749 10 G HN 0.617 nan 8.290 nan 0.000 0.512 11 E N -0.269 119.950 120.200 0.031 0.000 2.341 11 E HA 0.449 4.800 4.350 0.001 0.000 0.279 11 E C 1.468 177.823 176.600 -0.409 0.000 1.395 11 E CA 0.304 56.655 56.400 -0.083 0.000 1.648 11 E CB -0.503 29.207 29.700 0.016 0.000 1.524 11 E HN 1.140 nan 8.360 nan 0.000 0.462 12 L N 2.389 123.226 121.223 -0.643 0.000 2.678 12 L HA 0.023 4.363 4.340 0.001 0.000 0.285 12 L C 0.617 177.124 176.870 -0.605 0.000 1.233 12 L CA 0.294 54.510 54.840 -1.041 0.000 0.920 12 L CB -1.406 40.356 42.059 -0.494 0.000 1.176 12 L HN 0.567 nan 8.230 nan 0.000 0.495 13 N N 0.167 118.524 118.700 -0.572 0.000 3.308 13 N HA 0.399 5.139 4.740 0.001 0.000 0.276 13 N C -0.236 175.267 175.510 -0.011 0.000 1.533 13 N CA -0.091 52.856 53.050 -0.171 0.000 0.878 13 N CB 0.460 38.894 38.487 -0.088 0.000 1.566 13 N HN 0.498 nan 8.380 nan 0.000 0.546 14 D N -1.836 118.582 120.400 0.031 0.000 2.358 14 D HA 0.262 4.902 4.640 0.001 0.000 0.224 14 D C 0.598 176.955 176.300 0.095 0.000 1.123 14 D CA -0.263 53.779 54.000 0.070 0.000 0.833 14 D CB -0.606 40.218 40.800 0.039 0.000 0.946 14 D HN 0.656 nan 8.370 nan 0.000 0.505 15 G N -0.365 108.510 108.800 0.125 0.000 2.557 15 G HA2 0.217 4.177 3.960 0.001 0.000 0.292 15 G HA3 0.217 4.177 3.960 0.001 0.000 0.292 15 G C -0.136 174.853 174.900 0.149 0.000 1.237 15 G CA -0.602 44.564 45.100 0.111 0.000 0.978 15 G HN -0.032 nan 8.290 nan 0.000 0.498 16 D N -0.211 120.265 120.400 0.128 0.000 2.400 16 D HA 0.263 4.904 4.640 0.001 0.000 0.238 16 D C 0.471 176.909 176.300 0.229 0.000 1.157 16 D CA 0.732 54.838 54.000 0.177 0.000 0.889 16 D CB 0.955 41.900 40.800 0.242 0.000 1.199 16 D HN 0.205 nan 8.370 nan 0.000 0.436 17 R N 0.117 120.671 120.500 0.089 0.000 2.807 17 R HA 0.651 4.992 4.340 0.001 0.000 0.276 17 R C -1.006 175.090 176.300 -0.339 0.000 0.979 17 R CA -0.970 55.046 56.100 -0.141 0.000 0.928 17 R CB 1.995 32.095 30.300 -0.334 0.000 1.191 17 R HN 0.110 nan 8.270 nan 0.000 0.471 18 V N 1.119 120.695 119.914 -0.564 0.000 2.604 18 V HA 0.696 4.816 4.120 0.001 0.000 0.305 18 V C -0.453 175.246 176.094 -0.659 0.000 1.043 18 V CA -0.945 60.872 62.300 -0.805 0.000 0.888 18 V CB 1.805 32.922 31.823 -1.176 0.000 0.995 18 V HN 0.917 nan 8.190 nan 0.000 0.429 19 A N 5.504 127.916 122.820 -0.680 0.000 2.304 19 A HA 0.851 5.171 4.320 0.001 0.000 0.323 19 A C -0.742 176.545 177.584 -0.496 0.000 1.195 19 A CA -0.492 51.150 52.037 -0.658 0.000 0.826 19 A CB 0.586 18.945 19.000 -1.068 0.000 1.184 19 A HN 0.620 nan 8.150 nan 0.000 0.496 20 I N 2.572 122.912 120.570 -0.383 0.000 2.355 20 I HA 0.382 4.552 4.170 0.001 0.000 0.288 20 I C 0.185 176.177 176.117 -0.210 0.000 0.999 20 I CA 0.043 61.116 61.300 -0.377 0.000 1.163 20 I CB 0.862 38.579 38.000 -0.471 0.000 1.316 20 I HN 0.787 nan 8.210 nan 0.000 0.454 21 E N 4.802 124.896 120.200 -0.176 0.000 2.370 21 E HA 0.451 4.801 4.350 0.001 0.000 0.259 21 E C -0.545 176.009 176.600 -0.077 0.000 0.947 21 E CA -1.046 55.307 56.400 -0.077 0.000 0.809 21 E CB 1.542 31.224 29.700 -0.031 0.000 1.300 21 E HN 0.246 nan 8.360 nan 0.000 0.419 22 K N 1.675 122.052 120.400 -0.037 0.000 3.257 22 K HA -0.231 4.089 4.320 0.001 0.000 0.270 22 K C -0.650 175.935 176.600 -0.025 0.000 0.984 22 K CA 0.899 57.169 56.287 -0.028 0.000 0.739 22 K CB -1.206 31.275 32.500 -0.032 0.000 1.351 22 K HN 0.768 nan 8.250 nan 0.000 0.463 23 D N -1.016 119.375 120.400 -0.015 0.000 2.837 23 D HA -0.221 4.420 4.640 0.001 0.000 0.230 23 D C 0.795 177.105 176.300 0.017 0.000 1.152 23 D CA 2.643 56.648 54.000 0.008 0.000 0.736 23 D CB -1.188 39.621 40.800 0.014 0.000 1.084 23 D HN 0.930 nan 8.370 nan 0.000 0.429 24 G N -0.811 107.965 108.800 -0.040 0.000 2.194 24 G HA2 -0.355 3.605 3.960 0.001 0.000 0.236 24 G HA3 -0.355 3.605 3.960 0.001 0.000 0.236 24 G C 0.886 175.713 174.900 -0.121 0.000 0.987 24 G CA 0.433 45.486 45.100 -0.078 0.000 0.635 24 G HN 0.521 nan 8.290 nan 0.000 0.520 25 N N 0.809 119.462 118.700 -0.078 0.000 2.398 25 N HA 0.505 5.246 4.740 0.001 0.000 0.188 25 N C 0.547 176.004 175.510 -0.089 0.000 1.122 25 N CA 0.895 53.909 53.050 -0.060 0.000 0.866 25 N CB 0.500 38.971 38.487 -0.026 0.000 0.970 25 N HN 0.815 nan 8.380 nan 0.000 0.462 26 A N 0.717 123.453 122.820 -0.139 0.000 2.357 26 A HA 0.580 4.901 4.320 0.001 0.000 0.295 26 A C -0.907 176.538 177.584 -0.231 0.000 1.121 26 A CA -0.524 51.430 52.037 -0.138 0.000 0.742 26 A CB 0.679 19.622 19.000 -0.095 0.000 1.181 26 A HN 0.085 nan 8.150 nan 0.000 0.454 27 I N 3.296 123.728 120.570 -0.230 0.000 2.362 27 I HA 0.426 4.596 4.170 0.001 0.000 0.289 27 I C -0.857 175.084 176.117 -0.294 0.000 0.994 27 I CA -0.337 60.755 61.300 -0.346 0.000 1.158 27 I CB 1.578 39.388 38.000 -0.317 0.000 1.315 27 I HN 0.507 nan 8.210 nan 0.000 0.451 28 I N 6.327 126.651 120.570 -0.411 0.000 2.448 28 I HA 0.301 4.471 4.170 0.001 0.000 0.281 28 I C -0.771 175.091 176.117 -0.426 0.000 1.027 28 I CA -0.419 60.704 61.300 -0.295 0.000 1.111 28 I CB 1.066 38.929 38.000 -0.228 0.000 1.236 28 I HN 0.321 nan 8.210 nan 0.000 0.452 29 F N 6.396 126.207 119.950 -0.231 0.000 2.471 29 F HA 0.299 4.826 4.527 0.000 0.000 0.365 29 F C 0.386 176.079 175.800 -0.177 0.000 1.095 29 F CA -0.109 57.747 58.000 -0.240 0.000 1.174 29 F CB 0.426 39.311 39.000 -0.192 0.000 1.105 29 F HN 0.229 nan 8.300 nan 0.000 0.535 30 L N 2.646 123.819 121.223 -0.084 0.000 2.334 30 L HA 0.284 4.624 4.340 0.001 0.000 0.277 30 L C 0.511 177.386 176.870 0.008 0.000 1.075 30 L CA -0.611 54.190 54.840 -0.064 0.000 0.804 30 L CB 0.996 42.966 42.059 -0.148 0.000 1.174 30 L HN 0.384 nan 8.230 nan 0.000 0.438 31 E N 1.047 121.259 120.200 0.019 0.000 2.390 31 E HA 0.137 4.488 4.350 0.001 0.000 0.261 31 E C 1.106 177.726 176.600 0.033 0.000 1.076 31 E CA 0.337 56.755 56.400 0.030 0.000 0.905 31 E CB 1.419 31.135 29.700 0.026 0.000 0.984 31 E HN 0.712 nan 8.360 nan 0.000 0.427 32 K N 0.744 121.167 120.400 0.039 0.000 2.005 32 K HA -0.314 4.006 4.320 0.001 0.000 0.229 32 K C 1.740 178.365 176.600 0.043 0.000 1.050 32 K CA 2.998 59.310 56.287 0.043 0.000 0.994 32 K CB -1.880 30.641 32.500 0.036 0.000 0.736 32 K HN 0.838 nan 8.250 nan 0.000 0.448 33 D N 0.793 121.215 120.400 0.037 0.000 2.491 33 D HA 0.305 4.945 4.640 0.001 0.000 0.228 33 D C 0.317 176.640 176.300 0.039 0.000 1.183 33 D CA 0.247 54.270 54.000 0.038 0.000 0.827 33 D CB -0.116 40.703 40.800 0.031 0.000 0.989 33 D HN 0.719 nan 8.370 nan 0.000 0.494 34 E N 0.344 120.568 120.200 0.041 0.000 2.229 34 E HA 0.442 4.793 4.350 0.001 0.000 0.283 34 E C 0.112 176.751 176.600 0.064 0.000 1.030 34 E CA -0.084 56.344 56.400 0.046 0.000 0.836 34 E CB 0.763 30.488 29.700 0.041 0.000 1.068 34 E HN 0.404 nan 8.360 nan 0.000 0.401 35 E N 4.502 124.739 120.200 0.062 0.000 2.217 35 E HA 0.034 4.384 4.350 0.001 0.000 0.279 35 E C -1.447 175.219 176.600 0.111 0.000 1.068 35 E CA -0.232 56.210 56.400 0.071 0.000 0.882 35 E CB 0.374 30.097 29.700 0.037 0.000 1.039 35 E HN 0.478 nan 8.360 nan 0.000 0.418 36 Y N 2.082 122.372 120.300 -0.016 0.000 2.326 36 Y HA 0.437 4.987 4.550 0.001 0.000 0.337 36 Y C 0.657 176.543 175.900 -0.023 0.000 1.023 36 Y CA -0.860 57.222 58.100 -0.030 0.000 1.143 36 Y CB 1.829 40.257 38.460 -0.052 0.000 1.183 36 Y HN 0.325 nan 8.280 nan 0.000 0.485 37 S N 3.336 118.701 115.700 -0.559 0.000 2.650 37 S HA 0.274 4.744 4.470 0.001 0.000 0.240 37 S C 0.640 174.866 174.600 -0.623 0.000 1.007 37 S CA -0.024 57.891 58.200 -0.474 0.000 0.984 37 S CB 0.255 63.319 63.200 -0.227 0.000 0.910 37 S HN 0.937 nan 8.310 nan 0.000 0.509 38 G N 2.531 110.581 108.800 -1.250 0.000 2.580 38 G HA2 0.317 4.278 3.960 0.001 0.000 0.278 38 G HA3 0.317 4.278 3.960 0.001 0.000 0.278 38 G C 0.287 174.877 174.900 -0.516 0.000 1.212 38 G CA -0.606 44.044 45.100 -0.751 0.000 0.939 38 G HN 0.408 nan 8.290 nan 0.000 0.513 39 N N -0.684 117.930 118.700 -0.143 0.000 2.275 39 N HA 0.218 4.958 4.740 0.001 0.000 0.236 39 N C 0.742 176.293 175.510 0.069 0.000 1.154 39 N CA -0.013 53.015 53.050 -0.037 0.000 0.866 39 N CB 0.507 38.970 38.487 -0.040 0.000 1.093 39 N HN 0.569 nan 8.380 nan 0.000 0.515 40 G N -0.351 108.571 108.800 0.204 0.000 2.588 40 G HA2 0.472 4.432 3.960 0.001 0.000 0.278 40 G HA3 0.472 4.432 3.960 0.001 0.000 0.278 40 G C -0.339 174.621 174.900 0.101 0.000 1.307 40 G CA -0.246 44.935 45.100 0.136 0.000 1.016 40 G HN 0.565 nan 8.290 nan 0.000 0.503 41 K N -0.398 120.002 120.400 0.000 0.000 2.172 41 K HA 0.645 4.966 4.320 0.001 0.000 0.276 41 K C -0.237 176.301 176.600 -0.104 0.000 1.013 41 K CA -0.596 55.686 56.287 -0.009 0.000 0.913 41 K CB 0.754 33.255 32.500 0.002 0.000 1.055 41 K HN 0.446 nan 8.250 nan 0.000 0.461 42 L N 3.226 124.394 121.223 -0.091 0.000 2.264 42 L HA 0.457 4.797 4.340 0.001 0.000 0.289 42 L C -0.303 176.391 176.870 -0.293 0.000 1.044 42 L CA -0.801 53.866 54.840 -0.288 0.000 0.807 42 L CB 0.973 42.841 42.059 -0.319 0.000 1.192 42 L HN 0.589 nan 8.230 nan 0.000 0.425 43 L N 3.899 124.907 121.223 -0.359 0.000 2.295 43 L HA 0.468 4.808 4.340 0.001 0.000 0.285 43 L C -1.019 175.711 176.870 -0.233 0.000 1.035 43 L CA -0.712 54.029 54.840 -0.165 0.000 0.806 43 L CB 1.072 43.078 42.059 -0.089 0.000 1.214 43 L HN 0.401 nan 8.230 nan 0.000 0.426 44 Y N 0.922 121.268 120.300 0.076 0.000 2.377 44 Y HA 0.271 4.821 4.550 0.000 0.000 0.339 44 Y C 0.375 176.294 175.900 0.032 0.000 1.011 44 Y CA -0.528 57.623 58.100 0.084 0.000 1.093 44 Y CB 1.628 40.101 38.460 0.022 0.000 1.201 44 Y HN 0.521 nan 8.280 nan 0.000 0.455 45 Q N 2.917 122.764 119.800 0.079 0.000 2.330 45 Q HA 0.408 4.748 4.340 0.001 0.000 0.279 45 Q C -0.844 175.096 176.000 -0.101 0.000 1.024 45 Q CA -0.260 55.368 55.803 -0.291 0.000 0.900 45 Q CB 0.639 29.124 28.738 -0.423 0.000 1.221 45 Q HN 0.651 nan 8.270 nan 0.000 0.396 46 V N 1.255 121.094 119.914 -0.124 0.000 3.102 46 V HA 0.566 4.686 4.120 0.001 0.000 0.312 46 V C -0.278 175.808 176.094 -0.013 0.000 1.135 46 V CA -1.168 61.114 62.300 -0.031 0.000 1.022 46 V CB 1.541 33.375 31.823 0.019 0.000 1.056 46 V HN 0.761 nan 8.190 nan 0.000 0.436 47 I N 2.359 122.942 120.570 0.022 0.000 2.533 47 I HA 0.185 4.356 4.170 0.001 0.000 0.284 47 I C -0.315 175.858 176.117 0.093 0.000 1.109 47 I CA -0.059 61.275 61.300 0.055 0.000 1.412 47 I CB 0.455 38.484 38.000 0.050 0.000 1.396 47 I HN 0.782 nan 8.210 nan 0.000 0.543 48 Y N 6.392 126.696 120.300 0.005 0.000 2.465 48 Y HA 0.066 4.616 4.550 0.000 0.000 0.331 48 Y C 0.189 176.120 175.900 0.051 0.000 1.102 48 Y CA 0.150 58.240 58.100 -0.016 0.000 1.358 48 Y CB 0.564 38.977 38.460 -0.077 0.000 1.213 48 Y HN 0.531 nan 8.280 nan 0.000 0.525 49 D N 4.406 124.470 120.400 -0.559 0.000 2.992 49 D HA 0.132 4.773 4.640 0.001 0.000 0.372 49 D C -1.749 174.231 176.300 -0.533 0.000 1.374 49 D CA -0.013 53.766 54.000 -0.369 0.000 0.769 49 D CB -0.390 40.297 40.800 -0.188 0.000 1.215 49 D HN 0.650 nan 8.370 nan 0.000 0.473 50 D N -0.034 119.804 120.400 -0.937 0.000 8.719 50 D HA -0.190 4.451 4.640 0.001 0.000 0.263 50 D C 0.364 176.302 176.300 -0.603 0.000 2.428 50 D CA -0.012 53.680 54.000 -0.514 0.000 2.301 50 D CB -0.425 40.271 40.800 -0.172 0.000 0.911 50 D HN 0.220 nan 8.370 nan 0.000 0.614 51 L N 4.189 125.113 121.223 -0.498 0.000 2.201 51 L HA 0.171 4.511 4.340 0.001 0.000 0.212 51 L C 2.515 179.156 176.870 -0.381 0.000 1.105 51 L CA 2.618 57.178 54.840 -0.466 0.000 0.775 51 L CB -0.635 41.009 42.059 -0.691 0.000 0.913 51 L HN 0.636 nan 8.230 nan 0.000 0.440 52 A N -0.893 121.747 122.820 -0.301 0.000 2.032 52 A HA -0.282 4.038 4.320 0.001 0.000 0.221 52 A C 2.233 179.692 177.584 -0.209 0.000 1.165 52 A CA 1.809 53.769 52.037 -0.130 0.000 0.645 52 A CB -0.514 18.498 19.000 0.020 0.000 0.807 52 A HN 0.375 nan 8.150 nan 0.000 0.453 53 K N -1.293 118.878 120.400 -0.381 0.000 2.152 53 K HA -0.057 4.264 4.320 0.001 0.000 0.206 53 K C -0.010 176.199 176.600 -0.651 0.000 1.048 53 K CA 1.014 56.947 56.287 -0.589 0.000 0.933 53 K CB -0.317 31.637 32.500 -0.911 0.000 0.721 53 K HN 0.648 nan 8.250 nan 0.000 0.447 57 L N 2.495 123.733 121.223 0.025 0.000 5.891 57 L HA -0.289 4.052 4.340 0.001 0.000 0.053 57 L C 1.253 178.156 176.870 0.056 0.000 2.528 57 L CA 1.686 56.548 54.840 0.038 0.000 1.612 57 L CB -0.981 41.096 42.059 0.031 0.000 2.817 57 L HN 0.857 nan 8.230 nan 0.000 0.990 58 D N -0.462 119.973 120.400 0.058 0.000 2.325 58 D HA 0.053 4.693 4.640 0.001 0.000 0.225 58 D C 0.235 176.572 176.300 0.061 0.000 1.096 58 D CA 0.501 54.547 54.000 0.076 0.000 0.844 58 D CB -0.037 40.807 40.800 0.074 0.000 0.925 58 D HN 0.418 nan 8.370 nan 0.000 0.513 59 T N 1.151 115.731 114.554 0.042 0.000 2.797 59 T HA 0.349 4.699 4.350 0.001 0.000 0.279 59 T C 0.360 175.073 174.700 0.020 0.000 0.991 59 T CA -0.693 61.424 62.100 0.028 0.000 0.979 59 T CB 2.004 70.885 68.868 0.022 0.000 0.943 59 T HN 0.048 nan 8.240 nan 0.000 0.444 60 L N 3.526 124.755 121.223 0.009 0.000 2.499 60 L HA 0.141 4.481 4.340 0.001 0.000 0.273 60 L C 1.554 178.430 176.870 0.011 0.000 1.195 60 L CA 0.145 54.988 54.840 0.004 0.000 0.882 60 L CB 0.605 42.648 42.059 -0.027 0.000 1.133 60 L HN 0.697 nan 8.230 nan 0.000 0.483 61 K N 2.573 122.993 120.400 0.033 0.000 2.361 61 K HA 0.097 4.418 4.320 0.001 0.000 0.196 61 K C -0.032 176.588 176.600 0.033 0.000 1.039 61 K CA 0.602 56.910 56.287 0.035 0.000 1.001 61 K CB 0.352 32.882 32.500 0.050 0.000 0.795 61 K HN 0.473 nan 8.250 nan 0.000 0.495 62 K N 0.549 120.963 120.400 0.022 0.000 2.480 62 K HA 0.208 4.529 4.320 0.001 0.000 0.258 62 K C -1.446 175.125 176.600 -0.049 0.000 0.990 62 K CA -0.898 55.387 56.287 -0.004 0.000 0.857 62 K CB 1.755 34.248 32.500 -0.012 0.000 1.384 62 K HN -0.169 nan 8.250 nan 0.000 0.446 63 D N 1.167 121.548 120.400 -0.033 0.000 2.424 63 D HA 0.207 4.847 4.640 0.001 0.000 0.244 63 D C -0.743 175.516 176.300 -0.069 0.000 1.134 63 D CA 0.117 54.091 54.000 -0.042 0.000 0.881 63 D CB 1.130 41.996 40.800 0.110 0.000 1.191 63 D HN 0.001 nan 8.370 nan 0.000 0.445 64 V N 2.989 122.831 119.914 -0.121 0.000 2.686 64 V HA 0.351 4.471 4.120 0.001 0.000 0.306 64 V C -0.418 175.677 176.094 0.002 0.000 1.065 64 V CA -0.867 61.383 62.300 -0.083 0.000 0.894 64 V CB 2.340 34.087 31.823 -0.127 0.000 1.004 64 V HN 0.363 nan 8.190 nan 0.000 0.424 65 L N 5.799 127.088 121.223 0.109 0.000 2.341 65 L HA 0.709 5.049 4.340 0.001 0.000 0.278 65 L C -1.142 175.831 176.870 0.172 0.000 1.005 65 L CA -0.383 54.550 54.840 0.155 0.000 0.818 65 L CB 1.497 43.604 42.059 0.081 0.000 1.259 65 L HN 0.595 nan 8.230 nan 0.000 0.418 66 I N 4.698 125.311 120.570 0.072 0.000 2.362 66 I HA 0.346 4.516 4.170 0.001 0.000 0.289 66 I C -0.541 175.396 176.117 -0.300 0.000 0.994 66 I CA -0.330 60.928 61.300 -0.071 0.000 1.158 66 I CB 1.796 39.730 38.000 -0.111 0.000 1.315 66 I HN 0.601 nan 8.210 nan 0.000 0.451 67 Q N 6.167 125.836 119.800 -0.220 0.000 2.333 67 Q HA 0.393 4.733 4.340 0.001 0.000 0.265 67 Q C -1.613 174.172 176.000 -0.357 0.000 0.989 67 Q CA -0.709 54.977 55.803 -0.196 0.000 0.842 67 Q CB 1.321 30.138 28.738 0.132 0.000 1.262 67 Q HN 0.465 nan 8.270 nan 0.000 0.451 68 Y N 4.116 124.400 120.300 -0.027 0.000 2.301 68 Y HA 0.191 4.741 4.550 0.000 0.000 0.328 68 Y C -1.286 174.547 175.900 -0.111 0.000 1.242 68 Y CA -2.104 55.944 58.100 -0.087 0.000 1.323 68 Y CB 0.280 38.721 38.460 -0.032 0.000 1.266 68 Y HN 0.631 nan 8.280 nan 0.000 0.527 69 P HA -0.132 nan 4.420 nan 0.000 0.231 69 P C 0.425 177.697 177.300 -0.046 0.000 1.158 69 P CA 1.231 64.306 63.100 -0.041 0.000 0.763 69 P CB 0.091 31.762 31.700 -0.048 0.000 0.805 70 D N -0.316 120.075 120.400 -0.014 0.000 2.347 70 D HA -0.051 4.589 4.640 0.001 0.000 0.215 70 D C 1.025 177.098 176.300 -0.377 0.000 0.976 70 D CA 1.158 55.127 54.000 -0.051 0.000 0.884 70 D CB -0.965 39.891 40.800 0.094 0.000 0.915 70 D HN 0.164 nan 8.370 nan 0.000 0.526 71 K N -0.283 119.904 120.400 -0.354 0.000 3.281 71 K HA -0.262 4.058 4.320 0.001 0.000 0.295 71 K C 0.635 176.788 176.600 -0.746 0.000 1.233 71 K CA 1.948 57.916 56.287 -0.532 0.000 0.866 71 K CB -3.447 28.738 32.500 -0.526 0.000 1.265 71 K HN 0.803 nan 8.250 nan 0.000 0.482 72 H N -2.658 116.414 119.070 0.004 0.000 3.838 72 H HA 0.204 4.760 4.556 0.000 0.000 0.255 72 H C 0.456 175.815 175.328 0.051 0.000 1.074 72 H CA 0.257 56.311 56.048 0.010 0.000 1.143 72 H CB 1.341 31.109 29.762 0.010 0.000 1.479 72 H HN 0.363 nan 8.280 nan 0.000 0.644 73 T N 2.719 117.389 114.554 0.193 0.000 2.885 73 T HA 0.593 4.943 4.350 0.001 0.000 0.285 73 T C -0.989 173.927 174.700 0.360 0.000 1.019 73 T CA -0.795 61.462 62.100 0.262 0.000 1.010 73 T CB 2.098 71.111 68.868 0.243 0.000 1.022 73 T HN 0.197 nan 8.240 nan 0.000 0.466 74 L N -0.695 120.723 121.223 0.326 0.000 2.540 74 L HA 0.923 5.263 4.340 0.001 0.000 0.256 74 L C -0.873 176.159 176.870 0.270 0.000 1.001 74 L CA -0.706 54.268 54.840 0.223 0.000 0.843 74 L CB 1.568 43.734 42.059 0.178 0.000 1.436 74 L HN 0.501 nan 8.230 nan 0.000 0.410 75 T N 1.155 115.825 114.554 0.193 0.000 2.841 75 T HA 0.465 4.816 4.350 0.001 0.000 0.285 75 T C -1.557 173.239 174.700 0.159 0.000 0.991 75 T CA -0.121 62.098 62.100 0.200 0.000 0.966 75 T CB 0.858 69.870 68.868 0.241 0.000 0.962 75 T HN 0.650 nan 8.240 nan 0.000 0.438 76 Y N 4.071 124.396 120.300 0.040 0.000 2.331 76 Y HA 0.669 5.220 4.550 0.001 0.000 0.338 76 Y C -1.268 174.641 175.900 0.014 0.000 0.992 76 Y CA -1.159 56.941 58.100 -0.000 0.000 1.121 76 Y CB 0.635 39.074 38.460 -0.035 0.000 1.184 76 Y HN 0.524 nan 8.280 nan 0.000 0.469 77 L N 6.942 127.701 121.223 -0.774 0.000 2.345 77 L HA 0.334 4.674 4.340 0.001 0.000 0.274 77 L C -0.295 176.107 176.870 -0.780 0.000 0.999 77 L CA -0.966 53.517 54.840 -0.594 0.000 0.849 77 L CB 1.317 43.231 42.059 -0.241 0.000 1.220 77 L HN 0.427 nan 8.230 nan 0.000 0.422 78 K N 2.342 122.320 120.400 -0.703 0.000 2.355 78 K HA 0.539 4.859 4.320 0.001 0.000 0.270 78 K C 0.506 177.008 176.600 -0.163 0.000 1.003 78 K CA 0.114 56.195 56.287 -0.344 0.000 0.957 78 K CB 1.255 33.689 32.500 -0.110 0.000 0.939 78 K HN 0.655 nan 8.250 nan 0.000 0.482 79 A N 1.966 124.738 122.820 -0.080 0.000 2.587 79 A HA 0.417 4.737 4.320 0.001 0.000 0.233 79 A C 1.568 179.136 177.584 -0.027 0.000 1.049 79 A CA 0.897 52.911 52.037 -0.038 0.000 0.754 79 A CB -1.002 17.995 19.000 -0.005 0.000 0.977 79 A HN 2.161 nan 8.150 nan 0.000 0.509 80 G N 1.414 110.204 108.800 -0.017 0.000 2.195 80 G HA2 -0.200 3.760 3.960 0.001 0.000 0.246 80 G HA3 -0.200 3.760 3.960 0.001 0.000 0.246 80 G C 0.446 175.340 174.900 -0.010 0.000 0.984 80 G CA 0.436 45.532 45.100 -0.007 0.000 0.633 80 G HN 1.282 nan 8.290 nan 0.000 0.525 81 T N 2.284 116.821 114.554 -0.028 0.000 2.870 81 T HA 0.435 4.786 4.350 0.001 0.000 0.300 81 T C 0.421 175.121 174.700 0.001 0.000 0.989 81 T CA 0.327 62.412 62.100 -0.024 0.000 1.139 81 T CB 1.128 69.961 68.868 -0.059 0.000 0.920 81 T HN 0.318 nan 8.240 nan 0.000 0.537 82 K N 3.334 123.744 120.400 0.016 0.000 2.183 82 K HA 0.524 4.844 4.320 0.001 0.000 0.274 82 K C -0.418 176.213 176.600 0.052 0.000 1.009 82 K CA -0.509 55.799 56.287 0.035 0.000 0.888 82 K CB 1.071 33.591 32.500 0.034 0.000 1.078 82 K HN 0.441 nan 8.250 nan 0.000 0.459 83 L N 3.528 124.799 121.223 0.080 0.000 2.319 83 L HA 0.571 4.912 4.340 0.001 0.000 0.267 83 L C -0.180 176.772 176.870 0.137 0.000 1.011 83 L CA -1.177 53.736 54.840 0.122 0.000 0.818 83 L CB 1.518 43.681 42.059 0.173 0.000 1.316 83 L HN 0.456 nan 8.230 nan 0.000 0.432 84 I N 0.755 121.412 120.570 0.145 0.000 2.339 84 I HA 0.224 4.394 4.170 0.001 0.000 0.290 84 I C -0.285 175.923 176.117 0.151 0.000 0.994 84 I CA -0.118 61.254 61.300 0.121 0.000 1.191 84 I CB 1.837 39.885 38.000 0.079 0.000 1.343 84 I HN 0.516 nan 8.210 nan 0.000 0.458 85 S N 5.595 121.367 115.700 0.120 0.000 2.438 85 S HA 0.432 4.902 4.470 0.001 0.000 0.293 85 S C -0.204 174.411 174.600 0.024 0.000 1.141 85 S CA -0.590 57.626 58.200 0.026 0.000 1.080 85 S CB 1.371 64.599 63.200 0.047 0.000 0.978 85 S HN 0.324 nan 8.310 nan 0.000 0.479 86 V N 6.363 126.300 119.914 0.037 0.000 2.304 86 V HA 0.372 4.493 4.120 0.001 0.000 0.278 86 V C -2.165 174.031 176.094 0.171 0.000 1.018 86 V CA -1.990 60.379 62.300 0.116 0.000 0.814 86 V CB 0.874 32.782 31.823 0.141 0.000 1.021 86 V HN 0.628 nan 8.190 nan 0.000 0.440 87 P HA 0.501 nan 4.420 nan 0.000 0.277 87 P C -0.762 176.642 177.300 0.174 0.000 1.240 87 P CA -0.455 62.710 63.100 0.108 0.000 0.798 87 P CB 1.798 33.532 31.700 0.057 0.000 0.979 88 A N 2.359 125.295 122.820 0.192 0.000 2.466 88 A HA 0.457 4.777 4.320 0.001 0.000 0.291 88 A C -0.454 177.220 177.584 0.150 0.000 1.234 88 A CA -0.470 51.699 52.037 0.220 0.000 0.752 88 A CB 0.473 19.692 19.000 0.365 0.000 1.153 88 A HN 0.508 nan 8.150 nan 0.000 0.458 89 E N 1.130 121.391 120.200 0.101 0.000 2.234 89 E HA 0.688 5.038 4.350 0.001 0.000 0.266 89 E C 0.030 176.665 176.600 0.060 0.000 0.877 89 E CA -0.658 55.780 56.400 0.064 0.000 0.758 89 E CB 2.465 32.191 29.700 0.043 0.000 1.170 89 E HN 0.902 nan 8.360 nan 0.000 0.415 90 G N 0.771 109.603 108.800 0.053 0.000 2.441 90 G HA2 -0.020 3.941 3.960 0.001 0.000 0.294 90 G HA3 -0.020 3.941 3.960 0.001 0.000 0.294 90 G C -0.721 174.227 174.900 0.080 0.000 1.393 90 G CA -0.742 44.400 45.100 0.070 0.000 0.796 90 G HN 0.527 nan 8.290 nan 0.000 0.494 91 Y N 0.408 120.704 120.300 -0.006 0.000 2.114 91 Y HA 0.123 4.673 4.550 0.001 0.000 0.282 91 Y C 0.983 176.866 175.900 -0.028 0.000 1.165 91 Y CA 2.128 60.220 58.100 -0.012 0.000 1.148 91 Y CB 0.100 38.558 38.460 -0.004 0.000 0.972 91 Y HN 0.340 nan 8.280 nan 0.000 0.504 92 K N 0.051 120.414 120.400 -0.061 0.000 2.443 92 K HA 0.559 4.879 4.320 0.001 0.000 0.252 92 K C -1.751 174.740 176.600 -0.182 0.000 0.933 92 K CA -0.845 55.303 56.287 -0.232 0.000 0.792 92 K CB 2.998 35.357 32.500 -0.236 0.000 1.185 92 K HN -0.227 nan 8.250 nan 0.000 0.425 93 V N 3.271 123.040 119.914 -0.241 0.000 2.540 93 V HA 0.348 4.469 4.120 0.001 0.000 0.302 93 V C -1.335 174.568 176.094 -0.317 0.000 1.035 93 V CA -0.858 61.379 62.300 -0.105 0.000 0.873 93 V CB 1.021 32.925 31.823 0.136 0.000 0.992 93 V HN 0.636 nan 8.190 nan 0.000 0.428 94 Y N 6.203 126.507 120.300 0.006 0.000 2.712 94 Y HA 0.466 5.016 4.550 0.000 0.000 0.328 94 Y C -2.181 173.689 175.900 -0.050 0.000 0.995 94 Y CA -2.419 55.656 58.100 -0.042 0.000 1.283 94 Y CB 1.267 39.727 38.460 -0.001 0.000 1.092 94 Y HN 0.466 nan 8.280 nan 0.000 0.519 95 P HA 0.268 nan 4.420 nan 0.000 0.283 95 P C -0.004 177.339 177.300 0.072 0.000 1.271 95 P CA -0.395 62.736 63.100 0.051 0.000 0.841 95 P CB 1.852 33.385 31.700 -0.278 0.000 1.122 99 F N -0.130 119.942 119.950 0.204 0.000 2.601 99 F HA 0.583 5.110 4.527 0.001 0.000 0.309 99 F C 1.063 176.806 175.800 -0.095 0.000 1.089 99 F CA -0.329 57.721 58.000 0.084 0.000 0.940 99 F CB 2.408 41.318 39.000 -0.150 0.000 1.273 99 F HN 0.496 nan 8.300 nan 0.000 0.450 100 G N 1.910 110.604 108.800 -0.177 0.000 2.324 100 G HA2 -0.194 3.766 3.960 0.001 0.000 0.292 100 G HA3 -0.194 3.766 3.960 0.001 0.000 0.292 100 G C -0.842 173.877 174.900 -0.301 0.000 1.079 100 G CA 0.104 44.755 45.100 -0.748 0.000 1.026 100 G HN 0.995 nan 8.290 nan 0.000 0.506 101 F N -1.553 118.255 119.950 -0.237 0.000 2.565 101 F HA 0.851 5.378 4.527 0.000 0.000 0.313 101 F C -0.094 175.587 175.800 -0.198 0.000 1.091 101 F CA -2.303 55.576 58.000 -0.201 0.000 0.915 101 F CB 1.338 40.233 39.000 -0.175 0.000 1.208 101 F HN 0.209 nan 8.300 nan 0.000 0.453 102 R N 2.321 122.772 120.500 -0.081 0.000 2.459 102 R HA 0.771 5.111 4.340 0.001 0.000 0.281 102 R C -1.072 175.091 176.300 -0.229 0.000 1.050 102 R CA -0.577 55.426 56.100 -0.161 0.000 1.055 102 R CB 1.410 31.656 30.300 -0.090 0.000 1.045 102 R HN 0.893 nan 8.270 nan 0.000 0.495 103 V N 1.665 121.401 119.914 -0.296 0.000 3.130 103 V HA 0.610 4.731 4.120 0.001 0.000 0.310 103 V C -1.451 174.547 176.094 -0.160 0.000 1.158 103 V CA -1.254 60.804 62.300 -0.403 0.000 1.029 103 V CB 1.775 33.234 31.823 -0.607 0.000 1.057 103 V HN 0.658 nan 8.190 nan 0.000 0.436 104 L N 1.843 123.033 121.223 -0.055 0.000 2.344 104 L HA 0.574 4.914 4.340 0.001 0.000 0.272 104 L C 0.390 177.286 176.870 0.044 0.000 1.035 104 L CA -0.549 54.299 54.840 0.013 0.000 0.807 104 L CB 1.453 43.545 42.059 0.055 0.000 1.237 104 L HN 1.001 nan 8.230 nan 0.000 0.442 105 K N 2.820 123.236 120.400 0.026 0.000 2.491 105 K HA 0.268 4.588 4.320 0.001 0.000 0.279 105 K C 0.826 177.457 176.600 0.052 0.000 1.026 105 K CA 1.223 57.529 56.287 0.031 0.000 1.070 105 K CB -0.197 32.315 32.500 0.019 0.000 0.887 105 K HN 0.942 nan 8.250 nan 0.000 0.481 106 G N 3.048 111.883 108.800 0.059 0.000 2.194 106 G HA2 -0.317 3.643 3.960 0.001 0.000 0.236 106 G HA3 -0.317 3.643 3.960 0.001 0.000 0.236 106 G C -0.218 174.724 174.900 0.070 0.000 0.987 106 G CA 0.177 45.307 45.100 0.050 0.000 0.635 106 G HN 0.745 nan 8.290 nan 0.000 0.520 107 Y N 2.534 122.813 120.300 -0.035 0.000 2.712 107 Y HA 0.369 4.919 4.550 0.000 0.000 0.333 107 Y C 1.102 176.970 175.900 -0.053 0.000 1.225 107 Y CA 0.280 58.358 58.100 -0.037 0.000 1.499 107 Y CB 0.438 38.889 38.460 -0.016 0.000 1.288 107 Y HN 0.360 nan 8.280 nan 0.000 0.575 108 R N 6.743 127.051 120.500 -0.320 0.000 2.316 108 R HA 0.180 4.520 4.340 0.001 0.000 0.314 108 R C -0.196 176.041 176.300 -0.106 0.000 1.069 108 R CA -0.079 55.908 56.100 -0.188 0.000 0.959 108 R CB 0.181 30.339 30.300 -0.237 0.000 0.987 108 R HN 1.036 nan 8.270 nan 0.000 0.446 109 L N 3.223 124.413 121.223 -0.054 0.000 2.515 109 L HA 0.365 4.706 4.340 0.001 0.000 0.223 109 L C 0.391 177.223 176.870 -0.064 0.000 1.079 109 L CA 0.189 54.910 54.840 -0.198 0.000 0.857 109 L CB 0.518 42.156 42.059 -0.702 0.000 1.050 109 L HN 0.725 nan 8.230 nan 0.000 0.476 110 A N -0.940 121.918 122.820 0.064 0.000 2.605 110 A HA 0.641 4.961 4.320 0.001 0.000 0.294 110 A C -0.863 176.846 177.584 0.208 0.000 1.062 110 A CA -0.387 51.760 52.037 0.182 0.000 0.682 110 A CB 1.147 20.310 19.000 0.271 0.000 1.278 110 A HN -0.105 nan 8.150 nan 0.000 0.410 111 T N 1.976 116.664 114.554 0.223 0.000 2.823 111 T HA 0.623 4.974 4.350 0.001 0.000 0.279 111 T C -0.479 174.316 174.700 0.158 0.000 0.998 111 T CA -0.221 61.977 62.100 0.164 0.000 0.994 111 T CB 0.623 69.603 68.868 0.186 0.000 0.960 111 T HN 0.466 nan 8.240 nan 0.000 0.448 112 L N 2.770 123.996 121.223 0.006 0.000 2.313 112 L HA 0.579 4.920 4.340 0.001 0.000 0.283 112 L C 0.274 177.169 176.870 0.042 0.000 1.013 112 L CA -0.709 54.158 54.840 0.045 0.000 0.816 112 L CB 1.524 43.589 42.059 0.010 0.000 1.236 112 L HN 0.587 nan 8.230 nan 0.000 0.419 113 E N 2.406 122.692 120.200 0.142 0.000 2.176 113 E HA 0.368 4.718 4.350 0.001 0.000 0.267 113 E C -0.669 176.047 176.600 0.194 0.000 0.893 113 E CA -0.469 56.031 56.400 0.167 0.000 0.761 113 E CB 1.810 31.694 29.700 0.307 0.000 1.133 113 E HN 0.682 nan 8.360 nan 0.000 0.409 114 S N 3.307 119.072 115.700 0.108 0.000 2.645 114 S HA 0.157 4.627 4.470 0.001 0.000 0.266 114 S C 1.070 175.642 174.600 -0.047 0.000 1.258 114 S CA -0.535 57.700 58.200 0.057 0.000 0.990 114 S CB 1.607 64.798 63.200 -0.014 0.000 0.967 114 S HN 0.701 nan 8.310 nan 0.000 0.556 115 K N 0.258 120.410 120.400 -0.415 0.000 2.280 115 K HA -0.053 4.268 4.320 0.001 0.000 0.202 115 K C 1.469 177.894 176.600 -0.292 0.000 1.047 115 K CA 0.877 56.695 56.287 -0.781 0.000 0.942 115 K CB -0.158 31.695 32.500 -1.079 0.000 0.739 115 K HN 0.456 nan 8.250 nan 0.000 0.457 116 K N -0.895 119.404 120.400 -0.169 0.000 2.404 116 K HA 0.115 4.435 4.320 0.001 0.000 0.194 116 K C 0.874 177.450 176.600 -0.040 0.000 1.023 116 K CA 0.585 56.819 56.287 -0.089 0.000 1.094 116 K CB 0.473 32.929 32.500 -0.072 0.000 0.841 116 K HN 0.622 nan 8.250 nan 0.000 0.523 117 G N 1.345 110.134 108.800 -0.018 0.000 2.159 117 G HA2 -0.186 3.775 3.960 0.001 0.000 0.227 117 G HA3 -0.186 3.775 3.960 0.001 0.000 0.227 117 G C -0.476 174.432 174.900 0.012 0.000 0.986 117 G CA -0.022 45.089 45.100 0.018 0.000 0.651 117 G HN 0.475 nan 8.290 nan 0.000 0.523 118 D N 0.752 121.151 120.400 -0.003 0.000 2.351 118 D HA 0.444 5.084 4.640 0.001 0.000 0.251 118 D C 0.946 177.225 176.300 -0.034 0.000 1.137 118 D CA 0.212 54.203 54.000 -0.015 0.000 0.879 118 D CB 1.268 42.056 40.800 -0.019 0.000 1.181 118 D HN 0.310 nan 8.370 nan 0.000 0.448 119 L N 2.644 123.824 121.223 -0.072 0.000 2.307 119 L HA 0.512 4.852 4.340 0.001 0.000 0.282 119 L C 0.746 177.404 176.870 -0.353 0.000 1.051 119 L CA -0.590 54.128 54.840 -0.203 0.000 0.804 119 L CB 1.142 43.083 42.059 -0.198 0.000 1.197 119 L HN 0.102 nan 8.230 nan 0.000 0.431 120 R N 1.661 121.852 120.500 -0.514 0.000 2.808 120 R HA 0.644 4.984 4.340 0.001 0.000 0.272 120 R C -1.732 174.131 176.300 -0.729 0.000 0.995 120 R CA -0.916 54.901 56.100 -0.471 0.000 0.917 120 R CB 2.395 32.600 30.300 -0.157 0.000 1.217 120 R HN 0.330 nan 8.270 nan 0.000 0.471 121 Y N -0.619 119.702 120.300 0.035 0.000 2.536 121 Y HA 0.521 5.071 4.550 0.001 0.000 0.347 121 Y C -0.339 175.578 175.900 0.028 0.000 1.000 121 Y CA -1.082 57.034 58.100 0.027 0.000 1.051 121 Y CB 1.976 40.435 38.460 -0.002 0.000 1.259 121 Y HN 0.099 nan 8.280 nan 0.000 0.468 122 V N 3.469 123.488 119.914 0.175 0.000 2.378 122 V HA 0.393 4.514 4.120 0.001 0.000 0.288 122 V C -0.745 175.383 176.094 0.056 0.000 1.016 122 V CA -0.914 61.447 62.300 0.103 0.000 0.840 122 V CB 0.944 32.833 31.823 0.110 0.000 0.994 122 V HN 0.744 nan 8.190 nan 0.000 0.431 123 N N 2.019 120.746 118.700 0.045 0.000 2.443 123 N HA 0.357 5.098 4.740 0.001 0.000 0.293 123 N C -0.141 175.375 175.510 0.010 0.000 1.159 123 N CA -0.435 52.630 53.050 0.025 0.000 0.904 123 N CB 1.890 40.396 38.487 0.031 0.000 1.214 123 N HN 0.560 nan 8.380 nan 0.000 0.513 124 S N 1.282 116.997 115.700 0.025 0.000 2.531 124 S HA 0.155 4.625 4.470 0.001 0.000 0.279 124 S C -1.394 173.215 174.600 0.015 0.000 1.305 124 S CA -1.074 57.127 58.200 0.001 0.000 1.058 124 S CB 0.421 63.621 63.200 -0.000 0.000 0.899 124 S HN 0.364 nan 8.310 nan 0.000 0.493 125 P HA 0.082 nan 4.420 nan 0.000 0.231 125 P C 0.203 177.511 177.300 0.014 0.000 1.168 125 P CA 0.430 63.541 63.100 0.018 0.000 0.779 125 P CB -0.150 31.564 31.700 0.023 0.000 0.844 126 V N -4.857 115.061 119.914 0.006 0.000 3.181 126 V HA 0.638 4.758 4.120 0.001 0.000 0.308 126 V C -0.399 175.688 176.094 -0.012 0.000 1.214 126 V CA -1.125 61.176 62.300 0.002 0.000 1.053 126 V CB 1.571 33.397 31.823 0.004 0.000 1.069 126 V HN -0.241 nan 8.190 nan 0.000 0.441 127 S N 0.622 116.314 115.700 -0.013 0.000 2.565 127 S HA 0.904 5.375 4.470 0.001 0.000 0.274 127 S C 0.404 174.981 174.600 -0.038 0.000 1.309 127 S CA 0.524 58.707 58.200 -0.028 0.000 1.043 127 S CB 0.808 63.999 63.200 -0.016 0.000 0.939 127 S HN 1.842 nan 8.310 nan 0.000 0.504 128 G N 1.566 110.325 108.800 -0.067 0.000 2.404 128 G HA2 0.321 4.281 3.960 0.001 0.000 0.253 128 G HA3 0.321 4.281 3.960 0.001 0.000 0.253 128 G C -1.486 173.343 174.900 -0.118 0.000 1.253 128 G CA -0.713 44.347 45.100 -0.066 0.000 0.917 128 G HN 0.610 nan 8.290 nan 0.000 0.480 129 T N 0.708 115.197 114.554 -0.108 0.000 2.792 129 T HA 0.546 4.896 4.350 0.001 0.000 0.280 129 T C -0.089 174.488 174.700 -0.205 0.000 0.990 129 T CA -0.306 61.692 62.100 -0.170 0.000 0.960 129 T CB 1.778 70.594 68.868 -0.087 0.000 0.939 129 T HN 0.679 nan 8.240 nan 0.000 0.439 130 V N 5.640 125.280 119.914 -0.457 0.000 2.415 130 V HA 0.136 4.256 4.120 0.001 0.000 0.267 130 V C 1.557 177.525 176.094 -0.211 0.000 1.042 130 V CA 0.020 62.061 62.300 -0.432 0.000 1.000 130 V CB -0.347 30.873 31.823 -1.004 0.000 1.015 130 V HN 0.899 nan 8.190 nan 0.000 0.478 131 I N 1.328 121.957 120.570 0.097 0.000 3.265 131 I HA 0.409 4.579 4.170 0.001 0.000 0.282 131 I C 0.441 176.817 176.117 0.433 0.000 1.207 131 I CA 0.951 62.420 61.300 0.283 0.000 1.449 131 I CB 0.294 38.486 38.000 0.320 0.000 1.121 131 I HN 0.453 nan 8.210 nan 0.000 0.442 135 E N 0.765 120.830 120.200 -0.225 0.000 2.398 135 E HA 0.255 4.605 4.350 0.001 0.000 0.263 135 E C -0.312 176.115 176.600 -0.288 0.000 1.046 135 E CA -0.343 55.681 56.400 -0.625 0.000 0.908 135 E CB 1.000 30.286 29.700 -0.690 0.000 0.963 135 E HN 0.447 nan 8.360 nan 0.000 0.431 136 I N 4.048 124.444 120.570 -0.291 0.000 2.396 136 I HA 0.049 4.219 4.170 0.001 0.000 0.289 136 I C -1.625 174.407 176.117 -0.141 0.000 1.056 136 I CA -2.053 59.157 61.300 -0.150 0.000 1.365 136 I CB 1.070 38.995 38.000 -0.126 0.000 1.407 136 I HN 0.462 nan 8.210 nan 0.000 0.509 137 P HA -0.179 nan 4.420 nan 0.000 0.216 137 P C 1.466 178.715 177.300 -0.085 0.000 1.150 137 P CA 1.215 64.260 63.100 -0.092 0.000 0.837 137 P CB 0.128 31.781 31.700 -0.078 0.000 0.786 138 S N -1.602 114.053 115.700 -0.075 0.000 2.453 138 S HA -0.085 4.385 4.470 0.001 0.000 0.231 138 S C 0.848 175.405 174.600 -0.071 0.000 1.005 138 S CA 0.535 58.697 58.200 -0.064 0.000 0.949 138 S CB -0.579 62.590 63.200 -0.050 0.000 0.774 138 S HN 0.206 nan 8.310 nan 0.000 0.510 139 E N 0.124 120.268 120.200 -0.093 0.000 2.874 139 E HA 0.305 4.656 4.350 0.001 0.000 0.320 139 E C 0.196 176.699 176.600 -0.162 0.000 1.141 139 E CA -0.353 55.984 56.400 -0.105 0.000 0.774 139 E CB 0.466 30.118 29.700 -0.080 0.000 1.542 139 E HN 0.190 nan 8.360 nan 0.000 0.380 140 R N 1.177 121.570 120.500 -0.179 0.000 2.303 140 R HA -0.119 4.221 4.340 0.001 0.000 0.225 140 R C 1.834 177.936 176.300 -0.329 0.000 1.114 140 R CA 1.225 57.168 56.100 -0.261 0.000 1.007 140 R CB -0.003 30.182 30.300 -0.192 0.000 0.861 140 R HN 0.383 nan 8.270 nan 0.000 0.471 141 A N 1.102 123.785 122.820 -0.228 0.000 2.015 141 A HA -0.078 4.243 4.320 0.001 0.000 0.219 141 A C 0.605 178.075 177.584 -0.189 0.000 1.163 141 A CA 0.848 52.770 52.037 -0.191 0.000 0.646 141 A CB -0.102 18.804 19.000 -0.156 0.000 0.806 141 A HN 0.188 nan 8.150 nan 0.000 0.448 142 N N -1.496 117.065 118.700 -0.232 0.000 2.495 142 N HA 0.571 5.311 4.740 0.001 0.000 0.280 142 N C -1.221 174.062 175.510 -0.378 0.000 1.168 142 N CA 0.003 52.961 53.050 -0.153 0.000 0.978 142 N CB 0.623 39.060 38.487 -0.083 0.000 1.191 142 N HN 0.273 nan 8.380 nan 0.000 0.497 143 Y N -1.066 119.184 120.300 -0.083 0.000 2.602 143 Y HA 0.606 5.156 4.550 0.000 0.000 0.342 143 Y C -0.187 175.606 175.900 -0.178 0.000 1.029 143 Y CA -0.959 57.046 58.100 -0.159 0.000 1.080 143 Y CB 1.793 40.110 38.460 -0.238 0.000 1.284 143 Y HN 0.132 nan 8.280 nan 0.000 0.485 144 V N 2.694 122.529 119.914 -0.132 0.000 2.760 144 V HA 0.602 4.723 4.120 0.001 0.000 0.309 144 V C -1.823 174.025 176.094 -0.411 0.000 1.077 144 V CA -0.933 61.235 62.300 -0.220 0.000 0.910 144 V CB 1.336 32.994 31.823 -0.275 0.000 1.008 144 V HN 0.576 nan 8.190 nan 0.000 0.424 145 F N 6.066 125.937 119.950 -0.131 0.000 2.443 145 F HA 0.698 5.225 4.527 0.000 0.000 0.335 145 F C -0.268 175.406 175.800 -0.210 0.000 1.104 145 F CA -0.337 57.631 58.000 -0.054 0.000 1.013 145 F CB 1.429 40.439 39.000 0.017 0.000 1.136 145 F HN 0.444 nan 8.300 nan 0.000 0.470 149 E N 3.649 123.863 120.200 0.024 0.000 2.373 149 E HA 0.331 4.682 4.350 0.001 0.000 0.267 149 E C -0.496 176.109 176.600 0.008 0.000 1.032 149 E CA -0.101 56.306 56.400 0.011 0.000 0.889 149 E CB 0.831 30.542 29.700 0.017 0.000 0.984 149 E HN 0.676 nan 8.360 nan 0.000 0.425 150 E N 0.000 120.200 120.200 0.000 0.000 2.725 150 E HA 0.000 4.350 4.350 0.001 0.000 0.291 150 E CA 0.000 56.401 56.400 0.002 0.000 0.976 150 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440