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 1y9k_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXSVVIERI PKEAIPKSLL LLADPSERQI ATYVQRGLTY VAKQGGSVIG DATA SEQUENCE VYVLLETRPK TXEIXNIAVA EHLQGKGIGK KLLRHAVETA KGYGXSKLEV DATA SEQUENCE GTGNSSVSQL ALYQKCGFRI FSIDFDYFSK HYEEEIIENG IVCRDXIRLA DATA SEQUENCE XELN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.518 175.510 0.014 0.000 1.280 -1 N CA 0.000 53.058 53.050 0.013 0.000 0.885 -1 N CB 0.000 38.495 38.487 0.014 0.000 1.341 3 V N 2.432 122.356 119.914 0.017 0.000 2.655 3 V HA 0.254 4.373 4.120 -0.001 0.000 0.300 3 V C -0.111 175.990 176.094 0.012 0.000 1.044 3 V CA 0.045 62.353 62.300 0.013 0.000 1.095 3 V CB 0.817 32.648 31.823 0.013 0.000 0.952 3 V HN 0.618 nan 8.190 nan 0.000 0.485 4 V N 6.538 126.454 119.914 0.003 0.000 2.444 4 V HA 0.492 4.612 4.120 -0.001 0.000 0.294 4 V C -0.227 175.846 176.094 -0.033 0.000 1.022 4 V CA -0.411 61.889 62.300 -0.000 0.000 0.850 4 V CB 1.615 33.444 31.823 0.010 0.000 0.992 4 V HN 0.656 nan 8.190 nan 0.000 0.426 5 I N 4.510 125.027 120.570 -0.088 0.000 2.354 5 I HA 0.548 4.717 4.170 -0.001 0.000 0.286 5 I C -0.047 176.008 176.117 -0.103 0.000 1.007 5 I CA -0.142 61.032 61.300 -0.210 0.000 1.167 5 I CB 1.233 38.883 38.000 -0.584 0.000 1.320 5 I HN 0.627 nan 8.210 nan 0.000 0.458 6 E N 4.374 124.576 120.200 0.004 0.000 2.340 6 E HA 0.428 4.778 4.350 -0.001 0.000 0.273 6 E C -0.841 175.768 176.600 0.016 0.000 0.891 6 E CA -1.283 55.173 56.400 0.094 0.000 0.757 6 E CB 2.612 32.340 29.700 0.047 0.000 1.231 6 E HN 0.335 nan 8.360 nan 0.000 0.439 7 R N 2.320 122.772 120.500 -0.080 0.000 2.538 7 R HA 0.109 4.448 4.340 -0.001 0.000 0.282 7 R C -0.546 175.602 176.300 -0.253 0.000 1.009 7 R CA 0.345 56.146 56.100 -0.498 0.000 1.063 7 R CB -0.150 29.872 30.300 -0.463 0.000 0.945 7 R HN 0.493 nan 8.270 nan 0.000 0.414 8 I N 1.782 122.194 120.570 -0.264 0.000 2.648 8 I HA 0.646 4.816 4.170 -0.001 0.000 0.304 8 I C -2.232 173.809 176.117 -0.126 0.000 1.009 8 I CA -3.157 58.056 61.300 -0.145 0.000 1.114 8 I CB 1.905 39.842 38.000 -0.105 0.000 1.293 8 I HN 0.499 nan 8.210 nan 0.000 0.449 9 P HA 0.130 nan 4.420 nan 0.000 0.269 9 P C -0.019 177.250 177.300 -0.051 0.000 1.215 9 P CA -0.494 62.571 63.100 -0.058 0.000 0.780 9 P CB 0.518 32.196 31.700 -0.038 0.000 0.898 10 K N 2.284 122.660 120.400 -0.041 0.000 2.280 10 K HA -0.178 4.142 4.320 -0.001 0.000 0.202 10 K C 1.204 177.791 176.600 -0.023 0.000 1.047 10 K CA 1.437 57.707 56.287 -0.029 0.000 0.942 10 K CB -0.303 32.185 32.500 -0.021 0.000 0.739 10 K HN 0.582 nan 8.250 nan 0.000 0.457 11 E N 1.235 121.422 120.200 -0.022 0.000 2.347 11 E HA -0.059 4.291 4.350 -0.001 0.000 0.196 11 E C 1.457 178.047 176.600 -0.016 0.000 1.008 11 E CA 0.820 57.210 56.400 -0.017 0.000 0.852 11 E CB -0.016 29.676 29.700 -0.014 0.000 0.783 11 E HN 0.358 nan 8.360 nan 0.000 0.505 12 A N 2.205 125.013 122.820 -0.021 0.000 2.379 12 A HA 0.235 4.554 4.320 -0.001 0.000 0.236 12 A C 1.192 178.766 177.584 -0.016 0.000 1.272 12 A CA -0.532 51.494 52.037 -0.019 0.000 0.886 12 A CB -0.839 18.147 19.000 -0.024 0.000 0.962 12 A HN 0.442 nan 8.150 nan 0.000 0.504 13 I N -1.493 119.070 120.570 -0.013 0.000 2.845 13 I HA 0.173 4.343 4.170 -0.001 0.000 0.296 13 I C -2.237 173.884 176.117 0.007 0.000 1.216 13 I CA -1.351 59.947 61.300 -0.003 0.000 1.438 13 I CB 0.070 38.074 38.000 0.006 0.000 1.342 13 I HN -0.007 nan 8.210 nan 0.000 0.577 14 P HA 0.144 nan 4.420 nan 0.000 0.252 14 P C 0.297 177.616 177.300 0.032 0.000 1.727 14 P CA -0.275 62.839 63.100 0.022 0.000 1.134 14 P CB 0.865 32.580 31.700 0.025 0.000 1.876 15 K N 1.415 121.830 120.400 0.026 0.000 2.059 15 K HA -0.165 4.155 4.320 -0.001 0.000 0.212 15 K C 1.660 178.282 176.600 0.037 0.000 1.050 15 K CA 2.034 58.339 56.287 0.029 0.000 0.927 15 K CB -0.087 32.424 32.500 0.018 0.000 0.714 15 K HN 0.212 nan 8.250 nan 0.000 0.447 16 S N 1.112 116.832 115.700 0.034 0.000 2.383 16 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 16 S C 1.881 176.507 174.600 0.044 0.000 1.026 16 S CA 0.769 58.990 58.200 0.036 0.000 0.981 16 S CB -0.176 63.043 63.200 0.032 0.000 0.818 16 S HN 0.254 nan 8.310 nan 0.000 0.472 17 L N 1.020 122.271 121.223 0.047 0.000 2.042 17 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 17 L C 2.215 179.126 176.870 0.068 0.000 1.076 17 L CA 1.301 56.173 54.840 0.053 0.000 0.749 17 L CB -0.482 41.608 42.059 0.051 0.000 0.893 17 L HN 0.327 nan 8.230 nan 0.000 0.432 18 L N -0.820 120.450 121.223 0.078 0.000 2.141 18 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 18 L C 2.399 179.335 176.870 0.109 0.000 1.094 18 L CA 0.934 55.840 54.840 0.110 0.000 0.763 18 L CB -0.307 41.825 42.059 0.121 0.000 0.908 18 L HN 0.263 nan 8.230 nan 0.000 0.437 19 L N -1.066 120.204 121.223 0.078 0.000 2.291 19 L HA -0.186 4.154 4.340 -0.001 0.000 0.214 19 L C 2.289 179.190 176.870 0.052 0.000 1.120 19 L CA 0.291 55.171 54.840 0.068 0.000 0.799 19 L CB -0.214 41.875 42.059 0.050 0.000 0.925 19 L HN 0.215 nan 8.230 nan 0.000 0.446 20 L N -0.362 120.890 121.223 0.048 0.000 2.131 20 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 20 L C 2.525 179.414 176.870 0.032 0.000 1.092 20 L CA 1.950 56.810 54.840 0.033 0.000 0.759 20 L CB -1.010 41.070 42.059 0.034 0.000 0.903 20 L HN 0.195 nan 8.230 nan 0.000 0.435 21 A N -2.046 120.812 122.820 0.064 0.000 1.997 21 A HA 0.045 4.365 4.320 -0.001 0.000 0.212 21 A C 0.431 178.074 177.584 0.098 0.000 1.178 21 A CA 0.728 52.813 52.037 0.080 0.000 0.698 21 A CB 0.037 19.103 19.000 0.110 0.000 0.842 21 A HN 0.336 nan 8.150 nan 0.000 0.458 22 D N -1.799 118.673 120.400 0.119 0.000 2.478 22 D HA 0.331 4.971 4.640 -0.001 0.000 0.240 22 D C -2.754 173.625 176.300 0.132 0.000 1.364 22 D CA -1.604 52.497 54.000 0.169 0.000 0.987 22 D CB 1.534 42.536 40.800 0.337 0.000 1.328 22 D HN -0.116 nan 8.370 nan 0.000 0.584 23 P HA 0.035 nan 4.420 nan 0.000 0.239 23 P C 0.001 177.398 177.300 0.161 0.000 1.184 23 P CA 0.331 63.462 63.100 0.052 0.000 0.760 23 P CB 0.276 31.949 31.700 -0.045 0.000 0.884 24 S N -0.149 115.717 115.700 0.277 0.000 2.448 24 S HA 0.192 4.662 4.470 -0.001 0.000 0.320 24 S C 1.110 175.773 174.600 0.105 0.000 1.071 24 S CA -0.552 57.781 58.200 0.223 0.000 1.113 24 S CB 0.472 63.843 63.200 0.285 0.000 0.972 24 S HN -0.047 nan 8.310 nan 0.000 0.465 25 E N 3.247 123.480 120.200 0.054 0.000 2.077 25 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 25 E C 2.276 178.853 176.600 -0.039 0.000 0.989 25 E CA 0.919 57.322 56.400 0.006 0.000 0.800 25 E CB -0.011 29.693 29.700 0.007 0.000 0.746 25 E HN 0.699 nan 8.360 nan 0.000 0.452 26 R N 1.189 121.671 120.500 -0.029 0.000 2.115 26 R HA -0.132 4.208 4.340 -0.001 0.000 0.230 26 R C 1.631 177.874 176.300 -0.095 0.000 1.111 26 R CA 1.376 57.443 56.100 -0.056 0.000 0.976 26 R CB -0.461 29.815 30.300 -0.041 0.000 0.870 26 R HN 0.271 nan 8.270 nan 0.000 0.445 27 Q N 0.549 120.301 119.800 -0.080 0.000 2.083 27 Q HA 0.046 4.386 4.340 -0.001 0.000 0.198 27 Q C 2.375 178.108 176.000 -0.444 0.000 0.969 27 Q CA 1.564 57.298 55.803 -0.114 0.000 0.838 27 Q CB -0.108 28.655 28.738 0.043 0.000 0.900 27 Q HN 0.334 nan 8.270 nan 0.000 0.436 28 I N 0.661 120.971 120.570 -0.434 0.000 2.208 28 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 28 I C 2.404 178.142 176.117 -0.631 0.000 1.097 28 I CA 1.067 61.920 61.300 -0.745 0.000 1.363 28 I CB -0.416 37.465 38.000 -0.197 0.000 1.051 28 I HN 0.185 nan 8.210 nan 0.000 0.413 29 A N 0.264 122.899 122.820 -0.309 0.000 1.908 29 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 29 A C 2.378 179.854 177.584 -0.179 0.000 1.181 29 A CA 2.572 54.499 52.037 -0.184 0.000 0.627 29 A CB -1.131 17.806 19.000 -0.106 0.000 0.818 29 A HN 0.414 nan 8.150 nan 0.000 0.445 30 T N -0.404 114.023 114.554 -0.212 0.000 2.674 30 T HA -0.174 4.176 4.350 -0.001 0.000 0.265 30 T C 1.785 176.465 174.700 -0.035 0.000 1.039 30 T CA 1.953 63.990 62.100 -0.104 0.000 1.150 30 T CB -0.552 68.281 68.868 -0.058 0.000 0.864 30 T HN 0.845 nan 8.240 nan 0.000 0.427 31 Y N 0.454 120.776 120.300 0.038 0.000 2.475 31 Y HA 0.356 4.906 4.550 -0.000 0.000 0.289 31 Y C 2.070 177.989 175.900 0.032 0.000 1.121 31 Y CA -0.517 57.606 58.100 0.039 0.000 1.257 31 Y CB -1.186 37.307 38.460 0.054 0.000 1.026 31 Y HN -0.036 nan 8.280 nan 0.000 0.555 32 V N 0.866 120.847 119.914 0.110 0.000 2.358 32 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 32 V C 2.460 178.581 176.094 0.045 0.000 1.047 32 V CA 1.963 64.320 62.300 0.094 0.000 1.035 32 V CB -0.522 31.314 31.823 0.022 0.000 0.658 32 V HN 0.378 nan 8.190 nan 0.000 0.452 33 Q N -0.020 119.788 119.800 0.013 0.000 2.084 33 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 33 Q C 2.357 178.370 176.000 0.022 0.000 0.978 33 Q CA 1.560 57.368 55.803 0.008 0.000 0.844 33 Q CB -0.271 28.464 28.738 -0.006 0.000 0.898 33 Q HN 0.588 nan 8.270 nan 0.000 0.426 34 R N -0.416 120.111 120.500 0.045 0.000 2.210 34 R HA 0.130 4.470 4.340 -0.001 0.000 0.203 34 R C 1.175 177.502 176.300 0.045 0.000 1.010 34 R CA 0.555 56.681 56.100 0.043 0.000 1.008 34 R CB 0.296 30.630 30.300 0.057 0.000 0.923 34 R HN 0.091 nan 8.270 nan 0.000 0.469 35 G N 0.065 108.910 108.800 0.074 0.000 2.795 35 G HA2 0.491 4.451 3.960 -0.001 0.000 0.267 35 G HA3 0.491 4.451 3.960 -0.001 0.000 0.267 35 G C -1.332 173.596 174.900 0.048 0.000 1.362 35 G CA -0.506 44.638 45.100 0.073 0.000 1.048 35 G HN -0.105 nan 8.290 nan 0.000 0.547 36 L N 0.562 121.830 121.223 0.074 0.000 2.343 36 L HA 0.486 4.825 4.340 -0.001 0.000 0.278 36 L C 0.051 176.954 176.870 0.054 0.000 0.996 36 L CA -0.631 54.238 54.840 0.049 0.000 0.831 36 L CB 1.275 43.439 42.059 0.174 0.000 1.232 36 L HN 0.379 nan 8.230 nan 0.000 0.413 37 T N 3.451 117.921 114.554 -0.140 0.000 2.771 37 T HA 0.612 4.962 4.350 -0.001 0.000 0.281 37 T C -0.853 173.589 174.700 -0.430 0.000 0.982 37 T CA -0.231 61.780 62.100 -0.148 0.000 0.978 37 T CB 0.598 69.421 68.868 -0.074 0.000 0.930 37 T HN 0.127 nan 8.240 nan 0.000 0.447 38 Y N 1.247 121.309 120.300 -0.396 0.000 2.393 38 Y HA 0.597 5.146 4.550 -0.001 0.000 0.341 38 Y C -0.103 175.576 175.900 -0.369 0.000 0.988 38 Y CA -1.061 56.763 58.100 -0.460 0.000 1.078 38 Y CB 1.537 39.514 38.460 -0.805 0.000 1.203 38 Y HN 0.308 nan 8.280 nan 0.000 0.453 39 V N 2.880 122.739 119.914 -0.092 0.000 2.555 39 V HA 0.756 4.876 4.120 -0.001 0.000 0.302 39 V C -0.237 175.831 176.094 -0.043 0.000 1.038 39 V CA -1.055 61.211 62.300 -0.056 0.000 0.887 39 V CB 1.603 33.400 31.823 -0.043 0.000 0.991 39 V HN 0.889 nan 8.190 nan 0.000 0.434 40 A N 5.234 128.042 122.820 -0.019 0.000 2.301 40 A HA 0.724 5.044 4.320 -0.001 0.000 0.298 40 A C -0.130 177.452 177.584 -0.004 0.000 1.185 40 A CA -0.431 51.597 52.037 -0.015 0.000 0.830 40 A CB 0.401 19.406 19.000 0.009 0.000 1.112 40 A HN 0.816 nan 8.150 nan 0.000 0.508 41 K N 1.147 121.544 120.400 -0.005 0.000 2.385 41 K HA 0.555 4.875 4.320 -0.001 0.000 0.248 41 K C -1.097 175.508 176.600 0.008 0.000 0.955 41 K CA -0.868 55.422 56.287 0.004 0.000 0.816 41 K CB 2.029 34.531 32.500 0.004 0.000 1.250 41 K HN 0.658 nan 8.250 nan 0.000 0.434 42 Q N 0.602 120.410 119.800 0.014 0.000 2.274 42 Q HA 0.248 4.588 4.340 -0.001 0.000 0.268 42 Q C -0.117 175.895 176.000 0.020 0.000 1.015 42 Q CA 0.047 55.859 55.803 0.016 0.000 0.775 42 Q CB 1.784 30.532 28.738 0.016 0.000 1.256 42 Q HN 0.879 nan 8.270 nan 0.000 0.442 43 G N 2.543 111.353 108.800 0.017 0.000 2.283 43 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.280 43 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.280 43 G C 0.829 175.738 174.900 0.016 0.000 1.029 43 G CA 0.984 46.094 45.100 0.017 0.000 0.840 43 G HN 1.703 nan 8.290 nan 0.000 0.505 44 G N -2.097 106.712 108.800 0.014 0.000 2.179 44 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.260 44 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.260 44 G C 0.473 175.382 174.900 0.015 0.000 0.977 44 G CA 1.199 46.307 45.100 0.012 0.000 0.641 44 G HN 2.083 nan 8.290 nan 0.000 0.533 45 S N -0.380 115.332 115.700 0.020 0.000 2.451 45 S HA 0.617 5.087 4.470 -0.001 0.000 0.301 45 S C 0.531 175.148 174.600 0.028 0.000 1.116 45 S CA -0.337 57.879 58.200 0.028 0.000 1.093 45 S CB 1.481 64.705 63.200 0.039 0.000 1.017 45 S HN 0.820 nan 8.310 nan 0.000 0.482 46 V N 7.237 127.168 119.914 0.028 0.000 2.529 46 V HA 0.148 4.267 4.120 -0.001 0.000 0.292 46 V C 1.108 177.221 176.094 0.031 0.000 1.028 46 V CA 0.566 62.881 62.300 0.024 0.000 1.074 46 V CB 0.417 32.254 31.823 0.023 0.000 0.958 46 V HN 0.875 nan 8.190 nan 0.000 0.481 47 I N 1.889 122.470 120.570 0.017 0.000 4.439 47 I HA 0.729 4.898 4.170 -0.001 0.000 0.331 47 I C 0.629 176.746 176.117 -0.001 0.000 1.345 47 I CA 0.173 61.473 61.300 -0.001 0.000 1.193 47 I CB 0.907 38.899 38.000 -0.013 0.000 1.221 47 I HN 0.638 nan 8.210 nan 0.000 0.429 48 G N 0.555 109.367 108.800 0.020 0.000 2.523 48 G HA2 0.545 4.504 3.960 -0.001 0.000 0.291 48 G HA3 0.545 4.504 3.960 -0.001 0.000 0.291 48 G C -2.055 172.876 174.900 0.052 0.000 1.450 48 G CA -0.316 44.809 45.100 0.042 0.000 0.790 48 G HN 0.123 nan 8.290 nan 0.000 0.496 49 V N 0.235 120.203 119.914 0.089 0.000 3.098 49 V HA 0.821 4.941 4.120 -0.001 0.000 0.294 49 V C -2.018 174.190 176.094 0.189 0.000 1.351 49 V CA -0.842 61.507 62.300 0.081 0.000 0.999 49 V CB 2.066 33.924 31.823 0.059 0.000 1.104 49 V HN 1.779 nan 8.190 nan 0.000 0.438 50 Y N 3.377 123.748 120.300 0.118 0.000 2.571 50 Y HA 0.895 5.445 4.550 -0.001 0.000 0.341 50 Y C -1.607 174.389 175.900 0.160 0.000 1.076 50 Y CA -1.323 56.844 58.100 0.111 0.000 1.029 50 Y CB 1.872 40.382 38.460 0.083 0.000 1.308 50 Y HN 0.384 nan 8.280 nan 0.000 0.461 51 V N 4.423 124.514 119.914 0.296 0.000 2.487 51 V HA 0.457 4.577 4.120 -0.001 0.000 0.298 51 V C -0.362 175.879 176.094 0.244 0.000 1.028 51 V CA -0.781 61.653 62.300 0.224 0.000 0.860 51 V CB 1.498 33.423 31.823 0.170 0.000 0.991 51 V HN 0.789 nan 8.190 nan 0.000 0.427 52 L N 5.180 126.578 121.223 0.293 0.000 2.322 52 L HA 0.650 4.990 4.340 -0.001 0.000 0.279 52 L C -0.799 176.132 176.870 0.103 0.000 1.036 52 L CA -0.693 54.268 54.840 0.202 0.000 0.807 52 L CB 1.790 44.015 42.059 0.277 0.000 1.226 52 L HN 0.469 nan 8.230 nan 0.000 0.433 53 L N 2.764 124.012 121.223 0.042 0.000 2.409 53 L HA 0.373 4.713 4.340 -0.001 0.000 0.272 53 L C -0.365 176.509 176.870 0.005 0.000 0.980 53 L CA -0.162 54.693 54.840 0.026 0.000 0.826 53 L CB 1.930 44.006 42.059 0.028 0.000 1.268 53 L HN 0.537 nan 8.230 nan 0.000 0.407 54 E N 2.442 122.635 120.200 -0.011 0.000 2.257 54 E HA 0.280 4.630 4.350 -0.001 0.000 0.278 54 E C -0.120 176.479 176.600 -0.002 0.000 1.049 54 E CA 0.519 56.908 56.400 -0.019 0.000 0.876 54 E CB 0.718 30.390 29.700 -0.046 0.000 1.035 54 E HN 0.847 nan 8.360 nan 0.000 0.419 55 T N 1.874 116.429 114.554 0.002 0.000 2.818 55 T HA 0.286 4.636 4.350 -0.001 0.000 0.177 55 T C 0.844 175.550 174.700 0.009 0.000 0.760 55 T CA -0.541 61.566 62.100 0.011 0.000 1.490 55 T CB -0.081 68.796 68.868 0.016 0.000 2.555 55 T HN 0.309 nan 8.240 nan 0.000 0.410 56 R N 2.162 122.667 120.500 0.008 0.000 2.801 56 R HA 0.305 4.645 4.340 -0.001 0.000 0.273 56 R C -2.449 173.850 176.300 -0.002 0.000 1.080 56 R CA -1.451 54.651 56.100 0.003 0.000 1.197 56 R CB -0.539 29.761 30.300 -0.000 0.000 1.109 56 R HN 0.369 nan 8.270 nan 0.000 0.535 57 P HA -0.059 nan 4.420 nan 0.000 0.261 57 P C -0.701 176.594 177.300 -0.009 0.000 1.183 57 P CA 0.780 63.877 63.100 -0.005 0.000 0.761 57 P CB 0.286 31.983 31.700 -0.005 0.000 0.785 58 K N -0.906 119.492 120.400 -0.004 0.000 3.209 58 K HA -0.130 4.189 4.320 -0.001 0.000 0.289 58 K C 0.087 176.682 176.600 -0.008 0.000 1.191 58 K CA 0.868 57.153 56.287 -0.002 0.000 0.851 58 K CB -2.109 30.387 32.500 -0.006 0.000 1.242 58 K HN 0.504 nan 8.250 nan 0.000 0.480 65 I N 1.999 122.632 120.570 0.106 0.000 2.627 65 I HA 0.744 4.913 4.170 -0.001 0.000 0.288 65 I C -1.614 174.576 176.117 0.121 0.000 1.202 65 I CA -0.291 61.094 61.300 0.142 0.000 1.050 65 I CB 1.406 39.474 38.000 0.114 0.000 1.264 65 I HN 0.686 nan 8.210 nan 0.000 0.429 66 A N 6.365 129.254 122.820 0.116 0.000 2.549 66 A HA 0.860 5.179 4.320 -0.001 0.000 0.297 66 A C -1.865 175.757 177.584 0.064 0.000 1.061 66 A CA -0.532 51.554 52.037 0.081 0.000 0.690 66 A CB 2.045 21.091 19.000 0.076 0.000 1.287 66 A HN 0.414 nan 8.150 nan 0.000 0.402 67 V N 1.014 120.948 119.914 0.034 0.000 2.715 67 V HA 0.711 4.831 4.120 -0.001 0.000 0.310 67 V C 0.885 176.969 176.094 -0.017 0.000 1.054 67 V CA -0.362 61.941 62.300 0.005 0.000 0.928 67 V CB 1.698 33.514 31.823 -0.010 0.000 1.007 67 V HN 1.556 nan 8.190 nan 0.000 0.437 68 A N 2.200 124.990 122.820 -0.050 0.000 2.565 68 A HA 0.109 4.429 4.320 -0.001 0.000 0.237 68 A C 1.224 178.759 177.584 -0.082 0.000 1.053 68 A CA 0.236 52.237 52.037 -0.060 0.000 0.755 68 A CB -0.154 18.769 19.000 -0.128 0.000 0.980 68 A HN 0.991 nan 8.150 nan 0.000 0.506 69 E N 1.096 121.315 120.200 0.031 0.000 2.114 69 E HA -0.264 4.086 4.350 -0.001 0.000 0.199 69 E C 1.352 177.979 176.600 0.045 0.000 1.008 69 E CA 1.840 58.269 56.400 0.048 0.000 0.810 69 E CB -0.302 29.449 29.700 0.085 0.000 0.739 69 E HN 0.988 nan 8.360 nan 0.000 0.456 70 H N -0.276 118.797 119.070 0.005 0.000 2.556 70 H HA 0.069 4.625 4.556 -0.001 0.000 0.268 70 H C 1.448 176.779 175.328 0.005 0.000 0.996 70 H CA 0.458 56.508 56.048 0.003 0.000 1.157 70 H CB -0.100 29.665 29.762 0.004 0.000 1.355 70 H HN 0.165 nan 8.280 nan 0.000 0.597 71 L N 0.843 121.850 121.223 -0.360 0.000 2.769 71 L HA 0.196 4.536 4.340 -0.001 0.000 0.240 71 L C 0.183 176.978 176.870 -0.124 0.000 1.163 71 L CA -0.198 54.471 54.840 -0.284 0.000 0.962 71 L CB 0.307 42.136 42.059 -0.383 0.000 1.258 71 L HN 0.060 nan 8.230 nan 0.000 0.513 72 Q N -0.093 119.659 119.800 -0.081 0.000 2.394 72 Q HA 0.337 4.677 4.340 -0.001 0.000 0.248 72 Q C 1.221 177.201 176.000 -0.033 0.000 0.992 72 Q CA 0.982 56.756 55.803 -0.047 0.000 0.888 72 Q CB 0.847 29.563 28.738 -0.036 0.000 1.257 72 Q HN 0.311 nan 8.270 nan 0.000 0.462 73 G N 1.387 110.170 108.800 -0.028 0.000 2.148 73 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.254 73 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.254 73 G C 0.366 175.257 174.900 -0.016 0.000 0.981 73 G CA 0.458 45.546 45.100 -0.020 0.000 0.670 73 G HN 0.594 nan 8.290 nan 0.000 0.528 74 K N -0.393 119.996 120.400 -0.019 0.000 2.387 74 K HA 0.437 4.756 4.320 -0.001 0.000 0.203 74 K C 1.620 178.215 176.600 -0.007 0.000 1.030 74 K CA 0.271 56.549 56.287 -0.014 0.000 1.099 74 K CB 0.801 33.287 32.500 -0.023 0.000 0.863 74 K HN 1.235 nan 8.250 nan 0.000 0.529 75 G N 1.694 110.491 108.800 -0.003 0.000 2.132 75 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.234 75 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.234 75 G C 0.643 175.552 174.900 0.015 0.000 0.989 75 G CA 0.050 45.154 45.100 0.007 0.000 0.676 75 G HN 0.261 nan 8.290 nan 0.000 0.522 76 I N 0.577 121.153 120.570 0.011 0.000 2.480 76 I HA 0.105 4.275 4.170 -0.001 0.000 0.251 76 I C 2.938 179.081 176.117 0.043 0.000 1.124 76 I CA 1.248 62.561 61.300 0.021 0.000 1.444 76 I CB -0.446 37.557 38.000 0.005 0.000 1.098 76 I HN 0.225 nan 8.210 nan 0.000 0.428 77 G N 1.248 110.073 108.800 0.041 0.000 2.491 77 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.218 77 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.218 77 G C 1.699 176.647 174.900 0.080 0.000 1.180 77 G CA 1.013 46.153 45.100 0.066 0.000 0.774 77 G HN 0.279 nan 8.290 nan 0.000 0.562 78 K N 1.179 121.618 120.400 0.064 0.000 2.074 78 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 78 K C 2.563 179.201 176.600 0.063 0.000 1.048 78 K CA 1.823 58.151 56.287 0.068 0.000 0.926 78 K CB -0.185 32.344 32.500 0.049 0.000 0.713 78 K HN 0.502 nan 8.250 nan 0.000 0.444 79 K N 0.351 120.787 120.400 0.059 0.000 2.296 79 K HA -0.065 4.255 4.320 -0.001 0.000 0.200 79 K C 2.078 178.736 176.600 0.096 0.000 1.048 79 K CA 0.675 57.003 56.287 0.068 0.000 0.966 79 K CB -0.114 32.420 32.500 0.057 0.000 0.754 79 K HN 0.146 nan 8.250 nan 0.000 0.466 80 L N 0.751 122.033 121.223 0.097 0.000 2.027 80 L HA -0.166 4.174 4.340 -0.001 0.000 0.206 80 L C 2.363 179.214 176.870 -0.031 0.000 1.074 80 L CA 0.565 55.485 54.840 0.132 0.000 0.745 80 L CB -0.432 41.735 42.059 0.179 0.000 0.898 80 L HN 0.115 nan 8.230 nan 0.000 0.433 81 L N -0.110 121.102 121.223 -0.020 0.000 1.989 81 L HA -0.202 4.138 4.340 -0.001 0.000 0.211 81 L C 2.844 179.692 176.870 -0.036 0.000 1.071 81 L CA 1.732 56.548 54.840 -0.039 0.000 0.749 81 L CB -1.180 40.935 42.059 0.093 0.000 0.890 81 L HN 0.252 nan 8.230 nan 0.000 0.431 82 R N -1.301 119.207 120.500 0.013 0.000 2.105 82 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 82 R C 2.180 178.470 176.300 -0.016 0.000 1.135 82 R CA 1.296 57.395 56.100 -0.000 0.000 0.967 82 R CB -1.184 29.131 30.300 0.025 0.000 0.861 82 R HN 0.559 nan 8.270 nan 0.000 0.442 83 H N 0.751 119.780 119.070 -0.068 0.000 2.363 83 H HA 0.088 4.643 4.556 -0.001 0.000 0.301 83 H C 1.801 177.039 175.328 -0.150 0.000 1.074 83 H CA 1.429 57.449 56.048 -0.047 0.000 1.354 83 H CB 0.231 30.040 29.762 0.079 0.000 1.397 83 H HN 0.170 nan 8.280 nan 0.000 0.516 84 A N 0.658 123.294 122.820 -0.307 0.000 1.917 84 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 84 A C 2.833 180.273 177.584 -0.239 0.000 1.182 84 A CA 1.833 53.545 52.037 -0.541 0.000 0.633 84 A CB -0.997 17.463 19.000 -0.901 0.000 0.819 84 A HN 0.298 nan 8.150 nan 0.000 0.448 85 V N 0.363 120.173 119.914 -0.174 0.000 2.343 85 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 85 V C 2.626 178.637 176.094 -0.138 0.000 1.051 85 V CA 2.270 64.490 62.300 -0.133 0.000 1.036 85 V CB -0.697 31.045 31.823 -0.135 0.000 0.654 85 V HN 0.800 nan 8.190 nan 0.000 0.451 86 E N 0.141 120.236 120.200 -0.175 0.000 2.077 86 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 86 E C 2.137 178.613 176.600 -0.207 0.000 0.989 86 E CA 2.015 58.298 56.400 -0.194 0.000 0.800 86 E CB -0.138 29.415 29.700 -0.246 0.000 0.746 86 E HN 0.621 nan 8.360 nan 0.000 0.452 87 T N 0.837 115.241 114.554 -0.250 0.000 2.777 87 T HA -0.026 4.323 4.350 -0.001 0.000 0.266 87 T C 1.922 176.646 174.700 0.041 0.000 1.040 87 T CA 1.363 63.367 62.100 -0.160 0.000 1.141 87 T CB -0.274 68.465 68.868 -0.214 0.000 0.868 87 T HN 0.347 nan 8.240 nan 0.000 0.444 88 A N 1.666 124.506 122.820 0.033 0.000 1.877 88 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 88 A C 2.250 179.867 177.584 0.054 0.000 1.186 88 A CA 1.832 53.921 52.037 0.086 0.000 0.620 88 A CB -0.567 18.447 19.000 0.023 0.000 0.822 88 A HN 0.416 nan 8.150 nan 0.000 0.443 89 K N -0.941 119.446 120.400 -0.021 0.000 2.074 89 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 89 K C 1.941 178.517 176.600 -0.040 0.000 1.048 89 K CA 1.384 57.648 56.287 -0.039 0.000 0.926 89 K CB -0.461 31.997 32.500 -0.070 0.000 0.713 89 K HN 0.471 nan 8.250 nan 0.000 0.444 90 G N -1.132 107.620 108.800 -0.080 0.000 2.484 90 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 90 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 90 G C 0.995 175.787 174.900 -0.180 0.000 1.130 90 G CA 0.478 45.489 45.100 -0.149 0.000 0.784 90 G HN 0.337 nan 8.290 nan 0.000 0.543 91 Y N 0.727 121.022 120.300 -0.008 0.000 2.529 91 Y HA 0.321 4.872 4.550 0.000 0.000 0.290 91 Y C 1.800 177.701 175.900 0.001 0.000 1.177 91 Y CA 0.242 58.348 58.100 0.009 0.000 1.305 91 Y CB 0.395 38.872 38.460 0.028 0.000 1.047 91 Y HN 0.414 nan 8.280 nan 0.000 0.522 95 K N 1.105 121.477 120.400 -0.046 0.000 2.501 95 K HA 0.625 4.945 4.320 -0.001 0.000 0.252 95 K C -2.317 174.268 176.600 -0.025 0.000 0.934 95 K CA -0.654 55.599 56.287 -0.056 0.000 0.797 95 K CB 1.890 34.346 32.500 -0.074 0.000 1.270 95 K HN 0.067 nan 8.250 nan 0.000 0.431 96 L N 3.299 124.517 121.223 -0.007 0.000 2.333 96 L HA 0.462 4.802 4.340 -0.001 0.000 0.280 96 L C -1.081 175.920 176.870 0.218 0.000 1.004 96 L CA 0.053 54.942 54.840 0.081 0.000 0.820 96 L CB 1.629 43.736 42.059 0.080 0.000 1.247 96 L HN 0.671 nan 8.230 nan 0.000 0.416 97 E N 3.195 123.479 120.200 0.140 0.000 2.221 97 E HA 0.737 5.087 4.350 -0.001 0.000 0.268 97 E C -1.644 174.900 176.600 -0.094 0.000 0.933 97 E CA -0.889 55.579 56.400 0.114 0.000 0.809 97 E CB 3.087 32.853 29.700 0.110 0.000 1.190 97 E HN 0.392 nan 8.360 nan 0.000 0.406 98 V N 0.595 120.360 119.914 -0.248 0.000 2.969 98 V HA 0.723 4.843 4.120 -0.001 0.000 0.304 98 V C -1.116 174.787 176.094 -0.318 0.000 1.192 98 V CA -0.305 61.719 62.300 -0.460 0.000 0.962 98 V CB 2.108 33.301 31.823 -1.051 0.000 1.045 98 V HN 0.740 nan 8.190 nan 0.000 0.428 99 G N 1.985 110.633 108.800 -0.252 0.000 2.482 99 G HA2 0.712 4.672 3.960 -0.001 0.000 0.317 99 G HA3 0.712 4.672 3.960 -0.001 0.000 0.317 99 G C -0.911 173.954 174.900 -0.057 0.000 1.241 99 G CA -0.293 44.694 45.100 -0.190 0.000 0.967 99 G HN 0.955 nan 8.290 nan 0.000 0.482 100 T N -0.676 113.887 114.554 0.014 0.000 2.843 100 T HA 0.661 5.011 4.350 -0.001 0.000 0.302 100 T C 0.623 175.389 174.700 0.110 0.000 1.232 100 T CA 0.275 62.438 62.100 0.105 0.000 1.009 100 T CB 1.276 70.222 68.868 0.129 0.000 1.254 100 T HN 0.986 nan 8.240 nan 0.000 0.504 101 G N 1.749 110.598 108.800 0.081 0.000 2.614 101 G HA2 0.142 4.102 3.960 -0.001 0.000 0.239 101 G HA3 0.142 4.102 3.960 -0.001 0.000 0.239 101 G C 1.214 176.072 174.900 -0.070 0.000 1.240 101 G CA -0.079 44.976 45.100 -0.074 0.000 0.842 101 G HN 0.861 nan 8.290 nan 0.000 0.584 102 N N -0.320 118.349 118.700 -0.052 0.000 2.289 102 N HA -0.185 4.554 4.740 -0.001 0.000 0.184 102 N C 1.880 177.348 175.510 -0.071 0.000 1.016 102 N CA 1.609 54.630 53.050 -0.047 0.000 0.872 102 N CB -0.249 38.231 38.487 -0.012 0.000 0.973 102 N HN 0.458 nan 8.380 nan 0.000 0.433 103 S N -0.479 115.155 115.700 -0.111 0.000 2.527 103 S HA 0.099 4.568 4.470 -0.001 0.000 0.222 103 S C 0.859 175.389 174.600 -0.117 0.000 0.985 103 S CA -0.420 57.715 58.200 -0.110 0.000 0.921 103 S CB -0.165 62.957 63.200 -0.130 0.000 0.772 103 S HN 0.152 nan 8.310 nan 0.000 0.529 104 S N 2.861 118.482 115.700 -0.132 0.000 4.183 104 S HA 0.210 4.679 4.470 -0.001 0.000 0.195 104 S C 1.460 175.975 174.600 -0.141 0.000 1.421 104 S CA 0.007 58.123 58.200 -0.140 0.000 0.920 104 S CB 0.130 63.243 63.200 -0.145 0.000 1.525 104 S HN 0.558 nan 8.310 nan 0.000 0.447 105 V N -0.420 119.426 119.914 -0.114 0.000 2.515 105 V HA -0.110 4.010 4.120 -0.001 0.000 0.250 105 V C 1.964 177.985 176.094 -0.122 0.000 1.058 105 V CA 1.628 63.867 62.300 -0.102 0.000 1.064 105 V CB -1.073 30.707 31.823 -0.071 0.000 0.675 105 V HN 0.556 nan 8.190 nan 0.000 0.461 106 S N 0.049 115.669 115.700 -0.133 0.000 2.355 106 S HA -0.214 4.256 4.470 -0.001 0.000 0.222 106 S C 2.045 176.502 174.600 -0.238 0.000 1.031 106 S CA 1.966 60.079 58.200 -0.146 0.000 0.993 106 S CB -0.387 62.740 63.200 -0.121 0.000 0.859 106 S HN 0.730 nan 8.310 nan 0.000 0.453 107 Q N 0.606 120.201 119.800 -0.341 0.000 2.050 107 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 107 Q C 2.237 177.796 176.000 -0.735 0.000 0.980 107 Q CA 1.165 56.544 55.803 -0.707 0.000 0.840 107 Q CB -0.401 27.904 28.738 -0.722 0.000 0.898 107 Q HN 0.460 nan 8.270 nan 0.000 0.424 108 L N 0.102 121.106 121.223 -0.365 0.000 2.042 108 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 108 L C 2.528 179.337 176.870 -0.101 0.000 1.076 108 L CA 1.117 55.856 54.840 -0.169 0.000 0.749 108 L CB -0.680 41.324 42.059 -0.091 0.000 0.893 108 L HN 0.252 nan 8.230 nan 0.000 0.432 109 A N -0.047 122.705 122.820 -0.113 0.000 1.865 109 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 109 A C 2.202 179.762 177.584 -0.041 0.000 1.191 109 A CA 1.914 53.915 52.037 -0.060 0.000 0.623 109 A CB -0.772 18.191 19.000 -0.062 0.000 0.826 109 A HN 0.325 nan 8.150 nan 0.000 0.444 110 L N -1.392 119.767 121.223 -0.107 0.000 1.994 110 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 110 L C 2.350 179.297 176.870 0.128 0.000 1.071 110 L CA 1.973 56.788 54.840 -0.040 0.000 0.745 110 L CB -0.950 41.035 42.059 -0.123 0.000 0.892 110 L HN 0.461 nan 8.230 nan 0.000 0.431 111 Y N 0.253 120.574 120.300 0.034 0.000 2.165 111 Y HA -0.231 4.319 4.550 -0.001 0.000 0.286 111 Y C 2.737 178.781 175.900 0.239 0.000 1.155 111 Y CA 1.466 59.628 58.100 0.104 0.000 1.164 111 Y CB -1.129 37.281 38.460 -0.084 0.000 0.978 111 Y HN 0.430 nan 8.280 nan 0.000 0.513 112 Q N -0.220 119.750 119.800 0.284 0.000 2.123 112 Q HA -0.146 4.194 4.340 -0.001 0.000 0.199 112 Q C 2.243 178.322 176.000 0.132 0.000 0.966 112 Q CA 0.944 56.864 55.803 0.195 0.000 0.845 112 Q CB -0.144 28.665 28.738 0.119 0.000 0.907 112 Q HN 0.398 nan 8.270 nan 0.000 0.439 113 K N 0.118 120.583 120.400 0.109 0.000 2.147 113 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 113 K C 1.629 178.273 176.600 0.074 0.000 1.049 113 K CA 0.906 57.235 56.287 0.070 0.000 0.936 113 K CB 0.050 32.581 32.500 0.050 0.000 0.722 113 K HN 0.218 nan 8.250 nan 0.000 0.446 114 C N -0.230 119.148 119.300 0.130 0.000 2.576 114 C HA 0.181 4.641 4.460 -0.001 0.000 0.267 114 C C 1.407 176.399 174.990 0.002 0.000 1.364 114 C CA 0.465 59.547 59.018 0.107 0.000 1.723 114 C CB -0.644 27.224 27.740 0.213 0.000 1.778 114 C HN 0.797 nan 8.230 nan 0.000 0.572 115 G N -0.544 108.262 108.800 0.010 0.000 2.192 115 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.193 115 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.193 115 G C -0.059 174.738 174.900 -0.171 0.000 0.999 115 G CA -0.584 44.448 45.100 -0.113 0.000 0.659 115 G HN 0.393 nan 8.290 nan 0.000 0.503 116 F N 1.530 121.492 119.950 0.020 0.000 2.443 116 F HA 0.608 5.135 4.527 -0.000 0.000 0.353 116 F C 1.092 176.924 175.800 0.055 0.000 1.101 116 F CA -0.202 57.813 58.000 0.025 0.000 1.226 116 F CB 0.904 39.915 39.000 0.018 0.000 1.140 116 F HN 0.074 nan 8.300 nan 0.000 0.557 117 R N 4.161 124.806 120.500 0.242 0.000 2.445 117 R HA 0.526 4.865 4.340 -0.001 0.000 0.308 117 R C -0.808 175.635 176.300 0.237 0.000 0.961 117 R CA -0.807 55.403 56.100 0.184 0.000 0.862 117 R CB 0.865 31.234 30.300 0.115 0.000 1.144 117 R HN 0.676 nan 8.270 nan 0.000 0.447 118 I N 6.498 127.168 120.570 0.166 0.000 2.668 118 I HA -0.033 4.137 4.170 -0.001 0.000 0.285 118 I C 0.752 176.965 176.117 0.159 0.000 1.168 118 I CA 0.464 61.830 61.300 0.109 0.000 1.424 118 I CB 0.325 38.346 38.000 0.035 0.000 1.377 118 I HN 0.737 nan 8.210 nan 0.000 0.560 119 F N 3.063 123.016 119.950 0.005 0.000 2.819 119 F HA 0.484 5.011 4.527 -0.000 0.000 0.325 119 F C 0.499 176.292 175.800 -0.011 0.000 1.041 119 F CA -0.248 57.753 58.000 0.001 0.000 1.184 119 F CB 0.276 39.279 39.000 0.005 0.000 1.019 119 F HN 0.395 nan 8.300 nan 0.000 0.590 120 S N -0.225 115.118 115.700 -0.595 0.000 2.643 120 S HA 0.752 5.221 4.470 -0.001 0.000 0.270 120 S C -1.709 172.616 174.600 -0.458 0.000 1.166 120 S CA -0.693 57.229 58.200 -0.463 0.000 0.815 120 S CB 1.356 64.229 63.200 -0.545 0.000 1.139 120 S HN 0.156 nan 8.310 nan 0.000 0.472 121 I N 2.003 122.330 120.570 -0.405 0.000 2.569 121 I HA 0.370 4.540 4.170 -0.001 0.000 0.290 121 I C -1.386 174.391 176.117 -0.567 0.000 1.088 121 I CA -0.581 60.380 61.300 -0.565 0.000 1.047 121 I CB 2.101 39.601 38.000 -0.833 0.000 1.237 121 I HN 0.465 nan 8.210 nan 0.000 0.421 122 D N 6.661 126.794 120.400 -0.446 0.000 2.456 122 D HA 0.277 4.917 4.640 -0.001 0.000 0.219 122 D C -0.589 175.607 176.300 -0.173 0.000 1.126 122 D CA -0.330 53.529 54.000 -0.234 0.000 0.890 122 D CB 0.400 41.106 40.800 -0.157 0.000 1.025 122 D HN 0.124 nan 8.370 nan 0.000 0.511 123 F N 2.552 122.535 119.950 0.056 0.000 2.572 123 F HA 0.042 4.569 4.527 -0.000 0.000 0.370 123 F C 1.678 177.546 175.800 0.113 0.000 1.103 123 F CA 0.130 58.178 58.000 0.079 0.000 1.286 123 F CB 0.509 39.542 39.000 0.054 0.000 1.105 123 F HN 0.303 nan 8.300 nan 0.000 0.583 124 D N 1.199 121.791 120.400 0.320 0.000 3.059 124 D HA -0.334 4.305 4.640 -0.001 0.000 0.220 124 D C 1.035 177.474 176.300 0.231 0.000 1.169 124 D CA 0.922 55.075 54.000 0.255 0.000 0.902 124 D CB -1.607 39.309 40.800 0.193 0.000 1.116 124 D HN 0.752 nan 8.370 nan 0.000 0.417 125 Y N 0.241 120.579 120.300 0.064 0.000 2.069 125 Y HA -0.301 4.249 4.550 -0.000 0.000 0.278 125 Y C 2.147 177.990 175.900 -0.096 0.000 1.175 125 Y CA 2.313 60.346 58.100 -0.112 0.000 1.134 125 Y CB -0.602 37.615 38.460 -0.405 0.000 0.965 125 Y HN 0.075 nan 8.280 nan 0.000 0.498 126 F N -0.356 119.772 119.950 0.298 0.000 2.234 126 F HA -0.185 4.342 4.527 -0.001 0.000 0.299 126 F C 2.533 178.484 175.800 0.251 0.000 1.087 126 F CA 1.437 59.644 58.000 0.344 0.000 1.340 126 F CB -0.662 38.543 39.000 0.341 0.000 1.031 126 F HN -0.026 nan 8.300 nan 0.000 0.500 127 S N 0.236 116.127 115.700 0.318 0.000 2.383 127 S HA -0.172 4.298 4.470 -0.001 0.000 0.227 127 S C 1.555 176.210 174.600 0.093 0.000 1.026 127 S CA 1.261 59.578 58.200 0.195 0.000 0.981 127 S CB -0.459 62.839 63.200 0.162 0.000 0.818 127 S HN 0.487 nan 8.310 nan 0.000 0.472 128 K N 0.244 120.669 120.400 0.040 0.000 2.577 128 K HA 0.287 4.607 4.320 -0.001 0.000 0.210 128 K C 0.015 176.437 176.600 -0.296 0.000 1.048 128 K CA 0.195 56.431 56.287 -0.085 0.000 1.188 128 K CB 0.009 32.462 32.500 -0.079 0.000 0.910 128 K HN 0.296 nan 8.250 nan 0.000 0.483 129 H N -0.899 117.923 119.070 -0.414 0.000 3.583 129 H HA 0.242 4.798 4.556 -0.000 0.000 0.251 129 H C -0.939 173.858 175.328 -0.885 0.000 1.060 129 H CA 0.096 55.685 56.048 -0.765 0.000 1.159 129 H CB 0.631 29.667 29.762 -1.211 0.000 1.496 129 H HN 0.125 nan 8.280 nan 0.000 0.540 130 Y N 0.103 120.454 120.300 0.084 0.000 2.373 130 Y HA 0.201 4.751 4.550 -0.001 0.000 0.336 130 Y C 1.029 176.967 175.900 0.063 0.000 0.979 130 Y CA -0.761 57.392 58.100 0.089 0.000 1.080 130 Y CB 1.988 40.539 38.460 0.152 0.000 1.190 130 Y HN -0.010 nan 8.280 nan 0.000 0.446 131 E N 1.700 121.999 120.200 0.165 0.000 2.051 131 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 131 E C 0.144 176.810 176.600 0.110 0.000 0.991 131 E CA 0.946 57.405 56.400 0.099 0.000 0.799 131 E CB 0.286 30.026 29.700 0.065 0.000 0.748 131 E HN 0.629 nan 8.360 nan 0.000 0.449 132 E N 1.032 121.308 120.200 0.126 0.000 2.301 132 E HA 0.032 4.381 4.350 -0.001 0.000 0.275 132 E C -0.837 175.826 176.600 0.104 0.000 1.030 132 E CA -0.258 56.198 56.400 0.093 0.000 0.852 132 E CB 1.052 30.792 29.700 0.067 0.000 1.060 132 E HN 0.129 nan 8.360 nan 0.000 0.401 133 E N 3.111 123.355 120.200 0.073 0.000 2.414 133 E HA 0.044 4.393 4.350 -0.001 0.000 0.263 133 E C -0.699 175.916 176.600 0.025 0.000 1.000 133 E CA 0.043 56.480 56.400 0.062 0.000 0.914 133 E CB 0.540 30.266 29.700 0.043 0.000 0.948 133 E HN 0.354 nan 8.360 nan 0.000 0.444 134 I N 5.451 126.022 120.570 0.001 0.000 2.377 134 I HA 0.335 4.505 4.170 -0.001 0.000 0.293 134 I C -0.334 175.734 176.117 -0.081 0.000 0.987 134 I CA -0.533 60.726 61.300 -0.069 0.000 1.185 134 I CB 1.315 39.224 38.000 -0.151 0.000 1.341 134 I HN 0.405 nan 8.210 nan 0.000 0.455 135 I N 5.846 126.370 120.570 -0.076 0.000 2.466 135 I HA 0.372 4.542 4.170 -0.001 0.000 0.289 135 I C -0.612 175.457 176.117 -0.081 0.000 1.026 135 I CA -0.372 60.887 61.300 -0.069 0.000 1.078 135 I CB 1.806 39.782 38.000 -0.041 0.000 1.249 135 I HN 0.557 nan 8.210 nan 0.000 0.429 136 E N 4.609 124.754 120.200 -0.092 0.000 2.248 136 E HA 0.374 4.724 4.350 -0.001 0.000 0.267 136 E C -0.613 175.946 176.600 -0.068 0.000 0.877 136 E CA -0.790 55.558 56.400 -0.087 0.000 0.759 136 E CB 1.435 31.065 29.700 -0.115 0.000 1.182 136 E HN 0.619 nan 8.360 nan 0.000 0.418 137 N N 1.715 120.381 118.700 -0.056 0.000 2.696 137 N HA -0.284 4.456 4.740 -0.001 0.000 0.249 137 N C 0.653 176.141 175.510 -0.038 0.000 1.090 137 N CA 0.619 53.642 53.050 -0.045 0.000 0.716 137 N CB -1.053 37.405 38.487 -0.049 0.000 1.020 137 N HN 0.947 nan 8.380 nan 0.000 0.548 138 G N -1.541 107.238 108.800 -0.035 0.000 2.162 138 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 138 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 138 G C 0.003 174.886 174.900 -0.027 0.000 0.976 138 G CA 0.469 45.553 45.100 -0.027 0.000 0.655 138 G HN 0.541 nan 8.290 nan 0.000 0.533 139 I N 0.730 121.277 120.570 -0.038 0.000 2.433 139 I HA 0.429 4.599 4.170 -0.001 0.000 0.292 139 I C 0.719 176.808 176.117 -0.047 0.000 1.001 139 I CA -1.390 59.889 61.300 -0.036 0.000 1.119 139 I CB 2.076 40.051 38.000 -0.042 0.000 1.289 139 I HN -0.142 nan 8.210 nan 0.000 0.438 140 V N 4.910 124.807 119.914 -0.029 0.000 2.485 140 V HA -0.108 4.011 4.120 -0.001 0.000 0.287 140 V C 0.428 176.491 176.094 -0.052 0.000 1.022 140 V CA -0.155 62.129 62.300 -0.027 0.000 1.067 140 V CB 0.883 32.711 31.823 0.007 0.000 0.967 140 V HN 0.867 nan 8.190 nan 0.000 0.479 141 C N 7.557 126.789 119.300 -0.113 0.000 2.345 141 C HA 0.310 4.770 4.460 -0.001 0.000 0.349 141 C C 1.546 176.479 174.990 -0.095 0.000 1.130 141 C CA -0.229 58.645 59.018 -0.239 0.000 1.574 141 C CB -1.186 26.264 27.740 -0.483 0.000 2.108 141 C HN 1.046 nan 8.230 nan 0.000 0.516 142 R N 1.838 122.378 120.500 0.066 0.000 2.167 142 R HA 0.216 4.555 4.340 -0.001 0.000 0.195 142 R C 0.082 176.624 176.300 0.404 0.000 1.027 142 R CA 0.371 56.610 56.100 0.231 0.000 1.114 142 R CB 0.293 30.691 30.300 0.163 0.000 1.075 142 R HN 0.673 nan 8.270 nan 0.000 0.538 146 R N 5.388 125.654 120.500 -0.390 0.000 2.346 146 R HA 0.833 5.172 4.340 -0.001 0.000 0.311 146 R C -0.977 175.102 176.300 -0.369 0.000 0.983 146 R CA -0.851 54.955 56.100 -0.490 0.000 0.880 146 R CB 1.910 31.668 30.300 -0.904 0.000 1.100 146 R HN 0.377 nan 8.270 nan 0.000 0.453 147 L N 0.978 122.184 121.223 -0.027 0.000 2.333 147 L HA 0.873 5.213 4.340 -0.001 0.000 0.263 147 L C 0.011 177.165 176.870 0.473 0.000 1.014 147 L CA -0.696 54.294 54.840 0.249 0.000 0.820 147 L CB 1.926 44.069 42.059 0.141 0.000 1.352 147 L HN 0.784 nan 8.230 nan 0.000 0.421 151 L N 1.820 122.979 121.223 -0.107 0.000 2.358 151 L HA 0.642 4.981 4.340 -0.001 0.000 0.268 151 L C 0.458 177.285 176.870 -0.071 0.000 1.032 151 L CA -0.892 53.891 54.840 -0.096 0.000 0.805 151 L CB 0.973 42.982 42.059 -0.083 0.000 1.253 151 L HN 0.335 nan 8.230 nan 0.000 0.452 152 N N 0.000 118.661 118.700 -0.064 0.000 1.763 152 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 152 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 152 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 152 N HN 0.000 nan 8.380 nan 0.000 0.667