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 2hms_1_B DATA FIRST_RESID 7 DATA SEQUENCE KQFAVIGLGR FGGSIVKELH RMGHEVLAVD INEEKVNAYA SYATHAVIAN DATA SEQUENCE ATEENELLSL GIRNFEYVIV AIGANIQAST LTTLLLKELD IPNIWVKAQN DATA SEQUENCE YYHHKVLEKI GADRIIHPEK DMGVKIAQSL SDEN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.177 176.600 -0.705 0.000 0.988 7 K CA 0.000 56.069 56.287 -0.363 0.000 0.838 7 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 8 Q N 0.141 119.562 119.800 -0.631 0.000 2.274 8 Q HA 0.565 4.905 4.340 0.000 0.000 0.260 8 Q C -1.500 174.193 176.000 -0.511 0.000 0.974 8 Q CA -0.555 54.894 55.803 -0.590 0.000 0.876 8 Q CB 1.107 29.535 28.738 -0.516 0.000 1.297 8 Q HN -0.022 nan 8.270 nan 0.000 0.446 9 F N 1.354 121.441 119.950 0.228 0.000 2.493 9 F HA 0.749 5.276 4.527 0.000 0.000 0.329 9 F C -0.163 175.768 175.800 0.219 0.000 1.126 9 F CA -0.918 57.186 58.000 0.174 0.000 0.937 9 F CB 1.830 40.809 39.000 -0.036 0.000 1.146 9 F HN 0.514 nan 8.300 nan 0.000 0.442 10 A N 2.466 125.389 122.820 0.173 0.000 2.355 10 A HA 0.895 5.215 4.320 0.000 0.000 0.317 10 A C -1.496 176.011 177.584 -0.130 0.000 1.094 10 A CA -0.758 51.151 52.037 -0.214 0.000 0.764 10 A CB 1.415 19.904 19.000 -0.853 0.000 1.230 10 A HN 0.549 nan 8.150 nan 0.000 0.448 11 V N 3.581 123.416 119.914 -0.132 0.000 2.482 11 V HA 0.368 4.488 4.120 0.000 0.000 0.295 11 V C -0.622 175.397 176.094 -0.126 0.000 1.026 11 V CA -0.094 62.132 62.300 -0.124 0.000 0.856 11 V CB 1.293 33.029 31.823 -0.145 0.000 1.001 11 V HN 0.750 nan 8.190 nan 0.000 0.424 12 I N 4.274 124.786 120.570 -0.097 0.000 2.307 12 I HA 0.732 4.902 4.170 0.000 0.000 0.289 12 I C 0.731 176.819 176.117 -0.050 0.000 1.021 12 I CA -0.152 61.103 61.300 -0.076 0.000 1.224 12 I CB 1.491 39.455 38.000 -0.060 0.000 1.376 12 I HN 0.890 nan 8.210 nan 0.000 0.470 13 G N 6.304 115.066 108.800 -0.064 0.000 2.607 13 G HA2 -0.101 3.859 3.960 0.000 0.000 0.613 13 G HA3 -0.101 3.859 3.960 0.000 0.000 0.613 13 G C -0.509 174.337 174.900 -0.091 0.000 1.099 13 G CA -0.952 44.123 45.100 -0.041 0.000 1.280 13 G HN 0.558 nan 8.290 nan 0.000 0.573 14 L N 2.187 123.327 121.223 -0.138 0.000 2.955 14 L HA 0.400 4.740 4.340 0.000 0.000 0.238 14 L C 1.692 178.478 176.870 -0.140 0.000 1.359 14 L CA 0.216 54.889 54.840 -0.279 0.000 1.214 14 L CB -0.430 41.383 42.059 -0.410 0.000 1.600 14 L HN 0.583 nan 8.230 nan 0.000 0.442 15 G N -0.055 108.720 108.800 -0.041 0.000 2.546 15 G HA2 0.143 4.103 3.960 0.000 0.000 0.239 15 G HA3 0.143 4.103 3.960 0.000 0.000 0.239 15 G C 0.932 175.869 174.900 0.061 0.000 1.476 15 G CA -0.394 44.729 45.100 0.038 0.000 1.064 15 G HN 0.282 nan 8.290 nan 0.000 0.561 16 R N -1.569 118.990 120.500 0.099 0.000 2.075 16 R HA -0.031 4.309 4.340 0.000 0.000 0.232 16 R C 2.257 178.641 176.300 0.139 0.000 1.126 16 R CA 1.309 57.476 56.100 0.111 0.000 0.963 16 R CB -0.419 29.944 30.300 0.104 0.000 0.858 16 R HN 0.425 nan 8.270 nan 0.000 0.435 17 F N 0.717 120.662 119.950 -0.008 0.000 2.039 17 F HA -0.006 4.521 4.527 0.000 0.000 0.294 17 F C 2.277 178.053 175.800 -0.040 0.000 1.130 17 F CA 1.812 59.805 58.000 -0.013 0.000 1.189 17 F CB -1.002 37.995 39.000 -0.006 0.000 0.983 17 F HN -0.015 nan 8.300 nan 0.000 0.471 18 G N -0.501 108.213 108.800 -0.144 0.000 2.442 18 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 18 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 18 G C 1.909 176.600 174.900 -0.347 0.000 1.141 18 G CA 0.749 45.655 45.100 -0.324 0.000 0.763 18 G HN 0.688 nan 8.290 nan 0.000 0.554 19 G N 0.426 109.041 108.800 -0.309 0.000 2.446 19 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 19 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 19 G C 2.094 176.930 174.900 -0.107 0.000 1.168 19 G CA 1.617 46.472 45.100 -0.408 0.000 0.771 19 G HN 0.501 nan 8.290 nan 0.000 0.551 20 S N -0.093 115.560 115.700 -0.078 0.000 2.370 20 S HA -0.100 4.370 4.470 0.000 0.000 0.226 20 S C 2.272 176.796 174.600 -0.127 0.000 1.033 20 S CA 1.062 59.224 58.200 -0.063 0.000 1.011 20 S CB -0.264 62.914 63.200 -0.038 0.000 0.852 20 S HN 0.216 nan 8.310 nan 0.000 0.457 21 I N 1.702 122.119 120.570 -0.256 0.000 2.226 21 I HA -0.091 4.079 4.170 0.000 0.000 0.245 21 I C 2.158 178.166 176.117 -0.182 0.000 1.100 21 I CA 1.287 62.416 61.300 -0.285 0.000 1.374 21 I CB -1.042 36.676 38.000 -0.471 0.000 1.057 21 I HN 0.202 nan 8.210 nan 0.000 0.413 22 V N 1.141 120.961 119.914 -0.157 0.000 2.358 22 V HA -0.230 3.890 4.120 0.000 0.000 0.246 22 V C 2.621 178.759 176.094 0.074 0.000 1.047 22 V CA 1.442 63.710 62.300 -0.053 0.000 1.035 22 V CB -0.751 31.014 31.823 -0.096 0.000 0.658 22 V HN 0.318 nan 8.190 nan 0.000 0.452 23 K N -0.294 120.151 120.400 0.075 0.000 2.057 23 K HA -0.146 4.174 4.320 0.000 0.000 0.207 23 K C 2.237 178.913 176.600 0.127 0.000 1.049 23 K CA 1.236 57.594 56.287 0.118 0.000 0.931 23 K CB -0.230 32.260 32.500 -0.017 0.000 0.714 23 K HN 0.384 nan 8.250 nan 0.000 0.440 24 E N 0.897 121.121 120.200 0.039 0.000 2.028 24 E HA -0.111 4.239 4.350 0.000 0.000 0.191 24 E C 2.233 178.863 176.600 0.050 0.000 0.988 24 E CA 0.664 57.080 56.400 0.026 0.000 0.799 24 E CB -0.227 29.456 29.700 -0.029 0.000 0.755 24 E HN 0.242 nan 8.360 nan 0.000 0.447 25 L N 0.191 121.425 121.223 0.018 0.000 2.043 25 L HA -0.263 4.077 4.340 0.000 0.000 0.212 25 L C 2.640 179.625 176.870 0.191 0.000 1.075 25 L CA 1.637 56.507 54.840 0.049 0.000 0.752 25 L CB -0.500 41.528 42.059 -0.052 0.000 0.891 25 L HN 0.244 nan 8.230 nan 0.000 0.432 26 H N -0.109 119.025 119.070 0.108 0.000 2.357 26 H HA -0.141 4.415 4.556 0.000 0.000 0.301 26 H C 2.396 177.781 175.328 0.095 0.000 1.082 26 H CA 1.538 57.662 56.048 0.126 0.000 1.342 26 H CB 0.071 29.934 29.762 0.169 0.000 1.389 26 H HN 0.032 nan 8.280 nan 0.000 0.511 27 R N -0.431 120.109 120.500 0.068 0.000 2.148 27 R HA -0.064 4.276 4.340 0.000 0.000 0.227 27 R C 0.938 177.209 176.300 -0.048 0.000 1.103 27 R CA 1.190 57.287 56.100 -0.005 0.000 0.983 27 R CB 0.109 30.444 30.300 0.059 0.000 0.874 27 R HN 0.341 nan 8.270 nan 0.000 0.451 28 M N -0.225 119.371 119.600 -0.008 0.000 2.563 28 M HA 0.143 4.623 4.480 0.000 0.000 0.231 28 M C 0.656 176.834 176.300 -0.204 0.000 1.136 28 M CA 0.537 55.821 55.300 -0.027 0.000 1.026 28 M CB 0.153 32.834 32.600 0.136 0.000 1.597 28 M HN 0.330 nan 8.290 nan 0.000 0.495 29 G N 1.804 110.486 108.800 -0.196 0.000 2.272 29 G HA2 -0.210 3.750 3.960 0.000 0.000 0.280 29 G HA3 -0.210 3.750 3.960 0.000 0.000 0.280 29 G C -0.160 174.581 174.900 -0.265 0.000 1.067 29 G CA 0.133 45.084 45.100 -0.248 0.000 0.902 29 G HN 0.553 nan 8.290 nan 0.000 0.500 30 H N -0.372 118.724 119.070 0.044 0.000 2.651 30 H HA 0.472 5.028 4.556 0.000 0.000 0.353 30 H C 0.052 175.485 175.328 0.174 0.000 1.178 30 H CA -0.622 55.507 56.048 0.135 0.000 1.224 30 H CB 1.470 31.369 29.762 0.227 0.000 1.702 30 H HN 0.401 nan 8.280 nan 0.000 0.550 31 E N 1.300 121.692 120.200 0.320 0.000 2.227 31 E HA 0.375 4.725 4.350 0.000 0.000 0.282 31 E C -0.833 175.951 176.600 0.307 0.000 1.015 31 E CA -0.621 55.924 56.400 0.241 0.000 0.823 31 E CB 1.342 31.114 29.700 0.119 0.000 1.081 31 E HN 0.212 nan 8.360 nan 0.000 0.396 32 V N 2.616 122.702 119.914 0.287 0.000 2.789 32 V HA 0.398 4.518 4.120 0.000 0.000 0.311 32 V C -0.502 175.740 176.094 0.247 0.000 1.073 32 V CA -1.055 61.414 62.300 0.281 0.000 0.921 32 V CB 1.893 33.842 31.823 0.210 0.000 1.009 32 V HN 0.580 nan 8.190 nan 0.000 0.426 33 L N 3.578 124.938 121.223 0.228 0.000 2.277 33 L HA 0.810 5.150 4.340 0.000 0.000 0.284 33 L C 0.179 177.054 176.870 0.009 0.000 1.028 33 L CA -0.415 54.515 54.840 0.149 0.000 0.835 33 L CB 1.031 43.124 42.059 0.057 0.000 1.215 33 L HN 0.968 nan 8.230 nan 0.000 0.425 34 A N 5.796 128.630 122.820 0.023 0.000 2.260 34 A HA 0.580 4.900 4.320 0.000 0.000 0.314 34 A C -0.548 177.005 177.584 -0.050 0.000 1.257 34 A CA -0.456 51.556 52.037 -0.042 0.000 0.871 34 A CB 1.169 20.149 19.000 -0.032 0.000 1.166 34 A HN 0.626 nan 8.150 nan 0.000 0.522 35 V N 0.554 120.420 119.914 -0.080 0.000 2.715 35 V HA 0.924 5.044 4.120 0.000 0.000 0.310 35 V C -1.069 174.989 176.094 -0.059 0.000 1.054 35 V CA -0.644 61.618 62.300 -0.063 0.000 0.928 35 V CB 1.957 33.737 31.823 -0.072 0.000 1.007 35 V HN 0.871 nan 8.190 nan 0.000 0.437 36 D N 1.839 122.218 120.400 -0.036 0.000 2.706 36 D HA 0.322 4.962 4.640 0.000 0.000 0.227 36 D C 0.726 177.020 176.300 -0.010 0.000 1.233 36 D CA -0.039 53.946 54.000 -0.025 0.000 0.768 36 D CB 2.081 42.868 40.800 -0.022 0.000 1.490 36 D HN 0.694 nan 8.370 nan 0.000 0.458 37 I N 1.383 121.950 120.570 -0.006 0.000 2.090 37 I HA -0.088 4.082 4.170 0.000 0.000 0.236 37 I C 0.812 176.932 176.117 0.004 0.000 1.064 37 I CA 0.531 61.830 61.300 -0.002 0.000 1.324 37 I CB -0.711 37.288 38.000 -0.001 0.000 1.044 37 I HN 0.324 nan 8.210 nan 0.000 0.399 38 N N 2.307 121.013 118.700 0.010 0.000 2.470 38 N HA -0.031 4.709 4.740 0.000 0.000 0.268 38 N C 0.717 176.239 175.510 0.020 0.000 1.136 38 N CA -0.127 52.932 53.050 0.014 0.000 0.961 38 N CB 0.474 38.972 38.487 0.018 0.000 1.067 38 N HN 0.560 nan 8.380 nan 0.000 0.468 39 E N 1.426 121.636 120.200 0.016 0.000 2.463 39 E HA -0.234 4.116 4.350 0.000 0.000 0.201 39 E C 0.357 176.975 176.600 0.029 0.000 1.045 39 E CA 0.601 57.012 56.400 0.018 0.000 0.872 39 E CB -0.125 29.580 29.700 0.009 0.000 0.797 39 E HN 0.644 nan 8.360 nan 0.000 0.538 40 E N 1.919 122.139 120.200 0.032 0.000 2.013 40 E HA -0.211 4.139 4.350 0.000 0.000 0.202 40 E C 1.882 178.520 176.600 0.064 0.000 1.018 40 E CA 1.515 57.937 56.400 0.038 0.000 0.834 40 E CB -0.233 29.489 29.700 0.037 0.000 0.770 40 E HN 0.177 nan 8.360 nan 0.000 0.459 41 K N 0.642 121.096 120.400 0.091 0.000 2.020 41 K HA -0.129 4.191 4.320 0.000 0.000 0.212 41 K C 2.241 178.962 176.600 0.201 0.000 1.050 41 K CA 1.086 57.477 56.287 0.175 0.000 0.929 41 K CB -0.815 31.772 32.500 0.146 0.000 0.714 41 K HN -0.024 nan 8.250 nan 0.000 0.443 42 V N 1.948 121.928 119.914 0.109 0.000 2.546 42 V HA -0.286 3.834 4.120 0.000 0.000 0.254 42 V C 1.685 177.831 176.094 0.088 0.000 1.076 42 V CA 1.866 64.218 62.300 0.086 0.000 1.087 42 V CB -0.571 31.271 31.823 0.031 0.000 0.674 42 V HN 0.364 nan 8.190 nan 0.000 0.470 43 N N -0.039 118.703 118.700 0.070 0.000 2.409 43 N HA 0.098 4.838 4.740 0.000 0.000 0.174 43 N C 1.842 177.374 175.510 0.036 0.000 1.037 43 N CA 1.181 54.254 53.050 0.038 0.000 0.898 43 N CB 0.047 38.544 38.487 0.016 0.000 1.010 43 N HN 0.485 nan 8.380 nan 0.000 0.445 44 A N -0.405 122.444 122.820 0.048 0.000 2.121 44 A HA -0.059 4.261 4.320 0.000 0.000 0.218 44 A C 0.896 178.389 177.584 -0.151 0.000 1.154 44 A CA 0.935 52.941 52.037 -0.052 0.000 0.679 44 A CB -0.354 18.598 19.000 -0.080 0.000 0.795 44 A HN 0.300 nan 8.150 nan 0.000 0.458 45 Y N -1.759 118.589 120.300 0.080 0.000 2.557 45 Y HA 0.414 4.964 4.550 0.000 0.000 0.247 45 Y C 2.219 178.150 175.900 0.052 0.000 1.164 45 Y CA -0.175 57.997 58.100 0.121 0.000 1.218 45 Y CB -0.002 38.493 38.460 0.059 0.000 1.210 45 Y HN 0.276 nan 8.280 nan 0.000 0.529 46 A N 0.332 123.212 122.820 0.099 0.000 1.892 46 A HA -0.267 4.053 4.320 0.000 0.000 0.218 46 A C 2.392 179.943 177.584 -0.055 0.000 1.188 46 A CA 2.520 54.568 52.037 0.019 0.000 0.631 46 A CB -0.942 18.051 19.000 -0.011 0.000 0.822 46 A HN 0.444 nan 8.150 nan 0.000 0.447 47 S N -1.541 114.073 115.700 -0.143 0.000 2.387 47 S HA -0.125 4.345 4.470 0.000 0.000 0.226 47 S C 1.599 175.901 174.600 -0.496 0.000 1.026 47 S CA 1.200 59.211 58.200 -0.315 0.000 0.972 47 S CB -0.782 62.148 63.200 -0.451 0.000 0.814 47 S HN 0.590 nan 8.310 nan 0.000 0.477 48 Y N 2.389 122.545 120.300 -0.240 0.000 2.502 48 Y HA 0.603 5.153 4.550 0.000 0.000 0.295 48 Y C 1.098 176.697 175.900 -0.502 0.000 1.193 48 Y CA -0.019 57.826 58.100 -0.426 0.000 1.295 48 Y CB -0.234 38.173 38.460 -0.089 0.000 1.059 48 Y HN 0.471 nan 8.280 nan 0.000 0.514 49 A N -0.983 121.718 122.820 -0.199 0.000 2.479 49 A HA 0.549 4.869 4.320 0.000 0.000 0.296 49 A C 0.746 178.349 177.584 0.032 0.000 1.121 49 A CA -0.489 51.536 52.037 -0.021 0.000 0.743 49 A CB 0.811 19.863 19.000 0.086 0.000 1.323 49 A HN 0.064 nan 8.150 nan 0.000 0.415 50 T N 0.012 114.658 114.554 0.155 0.000 3.067 50 T HA 0.145 4.495 4.350 0.000 0.000 0.257 50 T C -0.263 174.603 174.700 0.276 0.000 1.105 50 T CA 1.621 63.836 62.100 0.192 0.000 1.104 50 T CB -0.309 68.675 68.868 0.194 0.000 0.925 50 T HN 0.623 nan 8.240 nan 0.000 0.498 51 H N 0.206 119.323 119.070 0.078 0.000 3.225 51 H HA 0.517 5.073 4.556 0.000 0.000 0.338 51 H C -1.017 174.344 175.328 0.056 0.000 1.433 51 H CA -0.870 55.220 56.048 0.069 0.000 1.648 51 H CB 0.027 29.847 29.762 0.097 0.000 2.064 51 H HN 0.178 nan 8.280 nan 0.000 0.587 52 A N 3.136 125.939 122.820 -0.029 0.000 2.328 52 A HA 0.676 4.996 4.320 0.000 0.000 0.284 52 A C -0.638 176.898 177.584 -0.080 0.000 1.160 52 A CA -0.358 51.667 52.037 -0.020 0.000 0.818 52 A CB 0.560 19.568 19.000 0.015 0.000 1.087 52 A HN 0.326 nan 8.150 nan 0.000 0.504 53 V N 3.438 123.326 119.914 -0.044 0.000 2.760 53 V HA 0.329 4.449 4.120 0.000 0.000 0.309 53 V C -0.861 175.216 176.094 -0.027 0.000 1.077 53 V CA -0.445 61.826 62.300 -0.048 0.000 0.910 53 V CB 1.704 33.508 31.823 -0.032 0.000 1.008 53 V HN 0.733 nan 8.190 nan 0.000 0.424 54 I N 3.742 124.298 120.570 -0.023 0.000 2.352 54 I HA 0.802 4.972 4.170 0.000 0.000 0.290 54 I C 0.487 176.597 176.117 -0.013 0.000 1.036 54 I CA 0.432 61.724 61.300 -0.013 0.000 1.336 54 I CB 0.887 38.882 38.000 -0.009 0.000 1.407 54 I HN 0.860 nan 8.210 nan 0.000 0.497 55 A N 4.822 127.635 122.820 -0.012 0.000 2.540 55 A HA 0.639 4.960 4.320 0.000 0.000 0.291 55 A C -1.480 176.097 177.584 -0.012 0.000 1.083 55 A CA -0.773 51.257 52.037 -0.012 0.000 0.650 55 A CB 1.326 20.317 19.000 -0.014 0.000 1.292 55 A HN 0.527 nan 8.150 nan 0.000 0.435 56 N N 0.379 119.073 118.700 -0.010 0.000 2.518 56 N HA 0.459 5.199 4.740 0.000 0.000 0.254 56 N C 0.775 176.279 175.510 -0.010 0.000 0.979 56 N CA 0.274 53.318 53.050 -0.009 0.000 0.930 56 N CB 1.715 40.199 38.487 -0.005 0.000 1.152 56 N HN 0.911 nan 8.380 nan 0.000 0.505 57 A N 2.277 125.088 122.820 -0.014 0.000 2.131 57 A HA -0.152 4.168 4.320 0.000 0.000 0.220 57 A C 1.697 179.277 177.584 -0.008 0.000 1.158 57 A CA 2.056 54.084 52.037 -0.015 0.000 0.665 57 A CB -0.669 18.322 19.000 -0.016 0.000 0.795 57 A HN 0.733 nan 8.150 nan 0.000 0.460 58 T N -2.639 111.912 114.554 -0.004 0.000 3.194 58 T HA 0.125 4.476 4.350 0.000 0.000 0.251 58 T C 0.139 174.838 174.700 -0.002 0.000 1.132 58 T CA 0.184 62.283 62.100 -0.002 0.000 1.028 58 T CB -0.001 68.866 68.868 -0.002 0.000 0.976 58 T HN 0.292 nan 8.240 nan 0.000 0.535 59 E N 2.285 122.484 120.200 -0.003 0.000 2.141 59 E HA 0.139 4.489 4.350 0.000 0.000 0.259 59 E C 0.963 177.563 176.600 -0.000 0.000 0.883 59 E CA -0.335 56.065 56.400 -0.001 0.000 0.744 59 E CB 1.470 31.169 29.700 -0.001 0.000 1.150 59 E HN 0.503 nan 8.360 nan 0.000 0.420 60 E N 4.062 124.263 120.200 0.001 0.000 2.114 60 E HA -0.308 4.042 4.350 0.000 0.000 0.199 60 E C 0.966 177.569 176.600 0.005 0.000 1.008 60 E CA 1.549 57.951 56.400 0.003 0.000 0.810 60 E CB -0.339 29.363 29.700 0.004 0.000 0.739 60 E HN 0.486 nan 8.360 nan 0.000 0.456 61 N N 1.816 120.519 118.700 0.005 0.000 2.084 61 N HA -0.222 4.518 4.740 0.000 0.000 0.190 61 N C 1.674 177.188 175.510 0.008 0.000 1.030 61 N CA 1.641 54.695 53.050 0.007 0.000 0.849 61 N CB -0.693 37.798 38.487 0.006 0.000 1.012 61 N HN 0.383 nan 8.380 nan 0.000 0.423 62 E N 0.002 120.204 120.200 0.005 0.000 2.204 62 E HA -0.088 4.262 4.350 0.000 0.000 0.195 62 E C 1.804 178.406 176.600 0.003 0.000 0.990 62 E CA 0.410 56.812 56.400 0.004 0.000 0.821 62 E CB -0.027 29.672 29.700 -0.001 0.000 0.750 62 E HN 0.181 nan 8.360 nan 0.000 0.477 63 L N 0.145 121.369 121.223 0.001 0.000 2.044 63 L HA -0.131 4.209 4.340 0.000 0.000 0.205 63 L C 2.062 178.939 176.870 0.012 0.000 1.075 63 L CA 1.347 56.186 54.840 -0.002 0.000 0.747 63 L CB -0.360 41.697 42.059 -0.005 0.000 0.903 63 L HN 0.098 nan 8.230 nan 0.000 0.435 64 L N -1.330 119.903 121.223 0.017 0.000 2.093 64 L HA -0.124 4.216 4.340 0.000 0.000 0.208 64 L C 2.441 179.332 176.870 0.034 0.000 1.085 64 L CA 1.323 56.179 54.840 0.027 0.000 0.755 64 L CB -0.814 41.258 42.059 0.021 0.000 0.904 64 L HN 0.128 nan 8.230 nan 0.000 0.435 65 S N -0.687 115.030 115.700 0.028 0.000 2.474 65 S HA -0.096 4.374 4.470 0.000 0.000 0.235 65 S C 1.732 176.361 174.600 0.048 0.000 0.997 65 S CA 0.627 58.847 58.200 0.033 0.000 0.949 65 S CB -0.250 62.965 63.200 0.024 0.000 0.766 65 S HN 0.225 nan 8.310 nan 0.000 0.517 66 L N 1.239 122.489 121.223 0.046 0.000 2.418 66 L HA 0.286 4.626 4.340 0.000 0.000 0.218 66 L C 1.359 178.296 176.870 0.111 0.000 1.125 66 L CA 0.893 55.769 54.840 0.060 0.000 0.835 66 L CB -0.824 41.244 42.059 0.015 0.000 0.953 66 L HN 0.381 nan 8.230 nan 0.000 0.454 67 G N -0.076 108.786 108.800 0.104 0.000 2.246 67 G HA2 -0.327 3.633 3.960 0.000 0.000 0.273 67 G HA3 -0.327 3.633 3.960 0.000 0.000 0.273 67 G C 1.100 176.149 174.900 0.248 0.000 1.055 67 G CA 0.571 45.759 45.100 0.147 0.000 0.851 67 G HN 0.432 nan 8.290 nan 0.000 0.500 68 I N -0.076 120.583 120.570 0.149 0.000 2.614 68 I HA -0.089 4.081 4.170 0.000 0.000 0.258 68 I C 2.639 178.890 176.117 0.223 0.000 1.189 68 I CA 1.456 62.831 61.300 0.126 0.000 1.462 68 I CB -0.045 37.935 38.000 -0.032 0.000 1.092 68 I HN 0.530 nan 8.210 nan 0.000 0.442 69 R N -0.098 120.491 120.500 0.148 0.000 2.346 69 R HA 0.012 4.352 4.340 0.000 0.000 0.199 69 R C 0.673 177.038 176.300 0.109 0.000 1.015 69 R CA 0.435 56.599 56.100 0.106 0.000 1.058 69 R CB -0.616 29.717 30.300 0.055 0.000 0.921 69 R HN 0.293 nan 8.270 nan 0.000 0.475 70 N N 0.293 119.101 118.700 0.179 0.000 2.235 70 N HA 0.122 4.862 4.740 0.000 0.000 0.209 70 N C -1.140 174.264 175.510 -0.177 0.000 1.122 70 N CA 0.218 53.260 53.050 -0.014 0.000 0.845 70 N CB 0.349 38.774 38.487 -0.105 0.000 1.004 70 N HN 0.079 nan 8.380 nan 0.000 0.499 71 F N 0.201 120.123 119.950 -0.046 0.000 2.522 71 F HA 0.336 4.863 4.527 0.000 0.000 0.324 71 F C 1.632 177.392 175.800 -0.066 0.000 1.077 71 F CA -0.948 57.017 58.000 -0.058 0.000 0.944 71 F CB 1.956 40.934 39.000 -0.037 0.000 1.175 71 F HN -0.159 nan 8.300 nan 0.000 0.468 72 E N 1.101 121.354 120.200 0.087 0.000 2.276 72 E HA 0.005 4.355 4.350 0.000 0.000 0.193 72 E C -0.885 175.618 176.600 -0.161 0.000 0.983 72 E CA 0.637 57.028 56.400 -0.014 0.000 0.861 72 E CB 0.398 30.120 29.700 0.036 0.000 0.817 72 E HN 0.538 nan 8.360 nan 0.000 0.485 73 Y N -0.345 119.953 120.300 -0.003 0.000 2.329 73 Y HA 0.313 4.863 4.550 0.000 0.000 0.328 73 Y C -0.728 175.145 175.900 -0.045 0.000 0.992 73 Y CA -0.758 57.301 58.100 -0.068 0.000 1.151 73 Y CB 1.904 40.324 38.460 -0.066 0.000 1.150 73 Y HN -0.332 nan 8.280 nan 0.000 0.450 74 V N 5.838 125.748 119.914 -0.006 0.000 2.407 74 V HA 0.396 4.516 4.120 0.000 0.000 0.291 74 V C -0.552 175.528 176.094 -0.024 0.000 1.018 74 V CA -0.736 61.542 62.300 -0.035 0.000 0.842 74 V CB 1.258 33.047 31.823 -0.058 0.000 0.996 74 V HN 0.477 nan 8.190 nan 0.000 0.426 75 I N 5.510 126.059 120.570 -0.034 0.000 2.304 75 I HA 0.287 4.457 4.170 0.000 0.000 0.291 75 I C 0.153 176.292 176.117 0.037 0.000 1.018 75 I CA -0.072 61.246 61.300 0.030 0.000 1.260 75 I CB 1.641 39.629 38.000 -0.020 0.000 1.390 75 I HN 0.293 nan 8.210 nan 0.000 0.475 76 V N 6.729 126.695 119.914 0.088 0.000 2.353 76 V HA 0.416 4.536 4.120 0.000 0.000 0.264 76 V C 0.928 177.099 176.094 0.128 0.000 1.049 76 V CA -0.242 62.100 62.300 0.070 0.000 0.896 76 V CB 0.810 32.669 31.823 0.060 0.000 1.025 76 V HN 0.892 nan 8.190 nan 0.000 0.475 77 A N 6.072 128.964 122.820 0.120 0.000 2.545 77 A HA 0.494 4.814 4.320 0.000 0.000 0.277 77 A C 0.457 178.123 177.584 0.138 0.000 1.301 77 A CA -0.287 51.882 52.037 0.220 0.000 0.935 77 A CB -0.179 18.951 19.000 0.216 0.000 1.093 77 A HN 0.718 nan 8.150 nan 0.000 0.519 78 I N 0.257 120.879 120.570 0.086 0.000 2.556 78 I HA 0.216 4.386 4.170 0.000 0.000 0.284 78 I C 1.492 177.650 176.117 0.069 0.000 1.114 78 I CA 0.143 61.479 61.300 0.060 0.000 1.418 78 I CB 1.417 39.443 38.000 0.043 0.000 1.394 78 I HN 0.312 nan 8.210 nan 0.000 0.552 79 G N 3.628 112.458 108.800 0.050 0.000 2.651 79 G HA2 0.128 4.088 3.960 0.000 0.000 0.226 79 G HA3 0.128 4.088 3.960 0.000 0.000 0.226 79 G C 1.483 176.393 174.900 0.016 0.000 1.542 79 G CA 0.625 45.748 45.100 0.038 0.000 0.868 79 G HN 0.673 nan 8.290 nan 0.000 0.588 80 A N 0.832 123.657 122.820 0.008 0.000 1.894 80 A HA -0.199 4.121 4.320 0.000 0.000 0.220 80 A C 1.669 179.234 177.584 -0.031 0.000 1.237 80 A CA 1.728 53.762 52.037 -0.006 0.000 0.660 80 A CB -0.911 18.089 19.000 0.000 0.000 0.835 80 A HN 0.397 nan 8.150 nan 0.000 0.461 81 N N 0.732 119.416 118.700 -0.027 0.000 2.498 81 N HA 0.152 4.892 4.740 0.000 0.000 0.277 81 N C 0.795 176.252 175.510 -0.088 0.000 1.208 81 N CA 0.067 53.090 53.050 -0.046 0.000 1.029 81 N CB 0.055 38.528 38.487 -0.025 0.000 1.403 81 N HN 0.489 nan 8.380 nan 0.000 0.500 82 I N 1.757 122.224 120.570 -0.171 0.000 2.264 82 I HA -0.325 3.845 4.170 0.000 0.000 0.248 82 I C 2.379 178.361 176.117 -0.224 0.000 1.111 82 I CA 1.060 62.135 61.300 -0.374 0.000 1.382 82 I CB -0.021 37.691 38.000 -0.481 0.000 1.060 82 I HN 0.578 nan 8.210 nan 0.000 0.418 83 Q N 0.869 120.596 119.800 -0.121 0.000 2.050 83 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 83 Q C 2.367 178.350 176.000 -0.028 0.000 0.980 83 Q CA 2.061 57.827 55.803 -0.061 0.000 0.840 83 Q CB -0.129 28.582 28.738 -0.045 0.000 0.898 83 Q HN 0.538 nan 8.270 nan 0.000 0.424 84 A N 0.079 122.884 122.820 -0.024 0.000 1.883 84 A HA -0.234 4.086 4.320 0.000 0.000 0.217 84 A C 2.194 179.787 177.584 0.015 0.000 1.186 84 A CA 1.950 53.984 52.037 -0.005 0.000 0.624 84 A CB -1.164 17.833 19.000 -0.005 0.000 0.822 84 A HN 0.498 nan 8.150 nan 0.000 0.444 85 S N -0.945 114.770 115.700 0.026 0.000 2.353 85 S HA -0.186 4.284 4.470 0.000 0.000 0.222 85 S C 2.084 176.752 174.600 0.113 0.000 1.035 85 S CA 2.485 60.739 58.200 0.088 0.000 1.025 85 S CB -0.787 62.514 63.200 0.168 0.000 0.902 85 S HN 0.609 nan 8.310 nan 0.000 0.440 86 T N 2.700 117.326 114.554 0.121 0.000 2.708 86 T HA -0.061 4.289 4.350 0.000 0.000 0.266 86 T C 1.749 176.480 174.700 0.052 0.000 1.037 86 T CA 1.474 63.639 62.100 0.109 0.000 1.146 86 T CB -0.638 68.280 68.868 0.084 0.000 0.865 86 T HN 0.345 nan 8.240 nan 0.000 0.435 87 L N 1.132 122.373 121.223 0.030 0.000 2.042 87 L HA -0.093 4.247 4.340 0.000 0.000 0.210 87 L C 2.465 179.345 176.870 0.017 0.000 1.076 87 L CA 1.883 56.734 54.840 0.017 0.000 0.749 87 L CB -1.304 40.759 42.059 0.008 0.000 0.893 87 L HN 0.193 nan 8.230 nan 0.000 0.432 88 T N -1.304 113.262 114.554 0.020 0.000 2.652 88 T HA -0.234 4.116 4.350 0.000 0.000 0.267 88 T C 1.831 176.540 174.700 0.016 0.000 1.039 88 T CA 2.202 64.311 62.100 0.015 0.000 1.153 88 T CB -0.688 68.189 68.868 0.016 0.000 0.863 88 T HN 0.662 nan 8.240 nan 0.000 0.428 89 T N 1.438 116.008 114.554 0.026 0.000 2.881 89 T HA -0.072 4.278 4.350 0.000 0.000 0.270 89 T C 1.984 176.694 174.700 0.017 0.000 1.068 89 T CA 1.048 63.161 62.100 0.022 0.000 1.131 89 T CB -0.447 68.434 68.868 0.022 0.000 0.871 89 T HN 0.180 nan 8.240 nan 0.000 0.479 90 L N 0.667 121.900 121.223 0.018 0.000 2.027 90 L HA 0.198 4.538 4.340 0.000 0.000 0.206 90 L C 2.388 179.264 176.870 0.010 0.000 1.074 90 L CA 1.600 56.448 54.840 0.014 0.000 0.745 90 L CB -0.802 41.266 42.059 0.014 0.000 0.898 90 L HN 0.338 nan 8.230 nan 0.000 0.433 91 L N -1.084 120.144 121.223 0.009 0.000 2.017 91 L HA -0.256 4.085 4.340 0.000 0.000 0.208 91 L C 2.605 179.478 176.870 0.006 0.000 1.073 91 L CA 1.544 56.387 54.840 0.006 0.000 0.745 91 L CB -0.725 41.337 42.059 0.004 0.000 0.894 91 L HN 0.310 nan 8.230 nan 0.000 0.432 92 L N -0.149 121.077 121.223 0.005 0.000 2.043 92 L HA -0.264 4.076 4.340 0.000 0.000 0.212 92 L C 2.690 179.564 176.870 0.007 0.000 1.075 92 L CA 1.240 56.083 54.840 0.004 0.000 0.752 92 L CB -0.529 41.531 42.059 0.003 0.000 0.891 92 L HN 0.199 nan 8.230 nan 0.000 0.432 93 K N 0.459 120.865 120.400 0.009 0.000 2.103 93 K HA -0.185 4.135 4.320 0.000 0.000 0.207 93 K C 1.909 178.513 176.600 0.007 0.000 1.048 93 K CA 1.470 57.762 56.287 0.008 0.000 0.930 93 K CB -0.049 32.456 32.500 0.008 0.000 0.716 93 K HN 0.335 nan 8.250 nan 0.000 0.444 94 E N -0.503 119.701 120.200 0.007 0.000 2.072 94 E HA -0.090 4.260 4.350 0.000 0.000 0.190 94 E C 1.422 178.027 176.600 0.007 0.000 0.982 94 E CA 0.598 57.002 56.400 0.006 0.000 0.803 94 E CB -0.011 29.693 29.700 0.006 0.000 0.755 94 E HN 0.118 nan 8.360 nan 0.000 0.453 95 L N 0.980 122.208 121.223 0.008 0.000 2.549 95 L HA -0.116 4.224 4.340 0.000 0.000 0.230 95 L C -0.117 176.760 176.870 0.011 0.000 1.162 95 L CA 1.337 56.183 54.840 0.011 0.000 0.834 95 L CB -1.285 40.783 42.059 0.014 0.000 0.947 95 L HN 0.201 nan 8.230 nan 0.000 0.452 96 D N -0.580 119.825 120.400 0.007 0.000 2.739 96 D HA -0.173 4.467 4.640 0.000 0.000 0.240 96 D C 0.077 176.378 176.300 0.002 0.000 1.114 96 D CA 0.192 54.195 54.000 0.004 0.000 0.695 96 D CB -0.482 40.320 40.800 0.003 0.000 1.078 96 D HN -0.008 nan 8.370 nan 0.000 0.434 97 I N 0.027 120.598 120.570 0.002 0.000 2.533 97 I HA 0.084 4.254 4.170 0.000 0.000 0.284 97 I C -0.718 175.382 176.117 -0.027 0.000 1.109 97 I CA -1.739 59.558 61.300 -0.004 0.000 1.412 97 I CB 0.273 38.274 38.000 0.001 0.000 1.396 97 I HN -0.054 nan 8.210 nan 0.000 0.543 98 P HA -0.114 nan 4.420 nan 0.000 0.215 98 P C -0.426 176.802 177.300 -0.119 0.000 1.157 98 P CA 1.435 64.483 63.100 -0.086 0.000 0.868 98 P CB 0.255 31.888 31.700 -0.113 0.000 0.788 99 N N -0.638 117.937 118.700 -0.207 0.000 2.504 99 N HA 0.385 5.125 4.740 0.000 0.000 0.280 99 N C -0.947 174.538 175.510 -0.042 0.000 1.052 99 N CA -0.482 52.464 53.050 -0.173 0.000 0.887 99 N CB 1.489 39.591 38.487 -0.642 0.000 1.323 99 N HN 0.018 nan 8.380 nan 0.000 0.509 100 I N -0.117 120.545 120.570 0.154 0.000 2.382 100 I HA 0.626 4.796 4.170 0.000 0.000 0.286 100 I C -1.446 174.921 176.117 0.417 0.000 1.002 100 I CA -0.678 60.729 61.300 0.179 0.000 1.135 100 I CB 0.790 38.839 38.000 0.082 0.000 1.288 100 I HN 0.356 nan 8.210 nan 0.000 0.448 101 W N 6.451 127.770 121.300 0.032 0.000 2.478 101 W HA 0.643 5.303 4.660 0.000 0.000 0.318 101 W C -0.806 175.728 176.519 0.025 0.000 1.062 101 W CA -1.053 56.315 57.345 0.038 0.000 1.210 101 W CB 1.581 31.098 29.460 0.096 0.000 1.325 101 W HN 0.154 nan 8.180 nan 0.000 0.496 102 V N 3.107 123.119 119.914 0.163 0.000 2.680 102 V HA 0.361 4.481 4.120 0.000 0.000 0.309 102 V C -0.035 176.030 176.094 -0.049 0.000 1.052 102 V CA -1.774 60.557 62.300 0.052 0.000 0.908 102 V CB 1.900 33.694 31.823 -0.049 0.000 1.001 102 V HN 0.369 nan 8.190 nan 0.000 0.431 103 K N 3.065 123.449 120.400 -0.028 0.000 2.297 103 K HA 0.670 4.990 4.320 0.000 0.000 0.286 103 K C -0.194 176.237 176.600 -0.283 0.000 1.053 103 K CA -0.182 55.985 56.287 -0.199 0.000 0.940 103 K CB 1.003 33.388 32.500 -0.192 0.000 1.019 103 K HN 0.897 nan 8.250 nan 0.000 0.475 104 A N 3.714 126.240 122.820 -0.491 0.000 2.312 104 A HA 0.214 4.534 4.320 0.000 0.000 0.326 104 A C 0.353 177.813 177.584 -0.207 0.000 1.172 104 A CA -0.636 51.069 52.037 -0.554 0.000 0.821 104 A CB 1.295 19.820 19.000 -0.791 0.000 1.166 104 A HN 0.874 nan 8.150 nan 0.000 0.493 105 Q N 0.308 120.253 119.800 0.241 0.000 2.376 105 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 105 Q C -0.333 175.781 176.000 0.189 0.000 0.921 105 Q CA 1.136 57.047 55.803 0.181 0.000 0.911 105 Q CB 0.100 28.939 28.738 0.168 0.000 1.032 105 Q HN 0.972 nan 8.270 nan 0.000 0.510 106 N N -3.447 115.409 118.700 0.261 0.000 3.261 106 N HA -0.060 4.680 4.740 0.000 0.000 0.248 106 N C -0.053 175.638 175.510 0.301 0.000 1.498 106 N CA -0.625 52.584 53.050 0.265 0.000 0.884 106 N CB -0.275 38.330 38.487 0.197 0.000 1.428 106 N HN -0.201 nan 8.380 nan 0.000 0.517 107 Y N 0.028 120.339 120.300 0.018 0.000 2.114 107 Y HA -0.150 4.400 4.550 0.000 0.000 0.282 107 Y C 1.145 176.985 175.900 -0.101 0.000 1.165 107 Y CA 1.748 59.754 58.100 -0.156 0.000 1.148 107 Y CB -0.491 37.711 38.460 -0.429 0.000 0.972 107 Y HN 0.619 nan 8.280 nan 0.000 0.504 108 Y N -0.982 119.220 120.300 -0.162 0.000 2.263 108 Y HA -0.178 4.372 4.550 0.000 0.000 0.292 108 Y C 2.884 178.764 175.900 -0.033 0.000 1.130 108 Y CA 1.734 59.697 58.100 -0.229 0.000 1.179 108 Y CB -1.308 37.106 38.460 -0.078 0.000 0.998 108 Y HN 0.385 nan 8.280 nan 0.000 0.532 109 H N -1.215 117.914 119.070 0.099 0.000 2.352 109 H HA -0.254 4.302 4.556 0.000 0.000 0.299 109 H C 2.213 177.571 175.328 0.049 0.000 1.097 109 H CA 1.724 57.807 56.048 0.058 0.000 1.311 109 H CB -0.111 29.677 29.762 0.042 0.000 1.377 109 H HN 0.554 nan 8.280 nan 0.000 0.504 110 H N 0.142 119.187 119.070 -0.041 0.000 2.353 110 H HA -0.103 4.453 4.556 0.000 0.000 0.300 110 H C 2.468 177.732 175.328 -0.107 0.000 1.090 110 H CA 1.216 57.207 56.048 -0.096 0.000 1.327 110 H CB 0.216 30.038 29.762 0.099 0.000 1.383 110 H HN 0.048 nan 8.280 nan 0.000 0.508 111 K N 0.568 120.995 120.400 0.044 0.000 1.991 111 K HA -0.139 4.181 4.320 0.000 0.000 0.212 111 K C 2.406 179.025 176.600 0.033 0.000 1.049 111 K CA 1.367 57.643 56.287 -0.019 0.000 0.932 111 K CB -0.938 31.446 32.500 -0.194 0.000 0.717 111 K HN 0.389 nan 8.250 nan 0.000 0.441 112 V N 0.667 120.604 119.914 0.040 0.000 2.490 112 V HA -0.176 3.944 4.120 0.000 0.000 0.250 112 V C 2.194 178.299 176.094 0.019 0.000 1.061 112 V CA 1.374 63.698 62.300 0.041 0.000 1.064 112 V CB -0.344 31.518 31.823 0.066 0.000 0.670 112 V HN 0.251 nan 8.190 nan 0.000 0.461 113 L N -0.056 121.155 121.223 -0.019 0.000 2.083 113 L HA -0.178 4.162 4.340 0.000 0.000 0.209 113 L C 2.764 179.592 176.870 -0.071 0.000 1.083 113 L CA 2.317 57.107 54.840 -0.083 0.000 0.752 113 L CB -0.594 41.322 42.059 -0.237 0.000 0.899 113 L HN 0.458 nan 8.230 nan 0.000 0.433 114 E N -0.066 120.105 120.200 -0.048 0.000 2.017 114 E HA -0.208 4.142 4.350 0.000 0.000 0.193 114 E C 2.216 178.816 176.600 0.001 0.000 0.997 114 E CA 1.027 57.418 56.400 -0.015 0.000 0.804 114 E CB 0.212 29.945 29.700 0.054 0.000 0.757 114 E HN 0.240 nan 8.360 nan 0.000 0.448 115 K N 0.483 120.891 120.400 0.013 0.000 2.063 115 K HA -0.162 4.158 4.320 0.000 0.000 0.208 115 K C 2.118 178.723 176.600 0.008 0.000 1.048 115 K CA 1.111 57.407 56.287 0.014 0.000 0.928 115 K CB -0.541 31.970 32.500 0.019 0.000 0.713 115 K HN 0.314 nan 8.250 nan 0.000 0.442 116 I N -0.033 120.541 120.570 0.005 0.000 2.567 116 I HA -0.159 4.011 4.170 0.000 0.000 0.257 116 I C 1.186 177.305 176.117 0.002 0.000 1.184 116 I CA 1.171 62.474 61.300 0.006 0.000 1.451 116 I CB -0.275 37.730 38.000 0.008 0.000 1.089 116 I HN 0.428 nan 8.210 nan 0.000 0.441 117 G N 0.697 109.495 108.800 -0.004 0.000 2.148 117 G HA2 -0.094 3.866 3.960 0.000 0.000 0.157 117 G HA3 -0.094 3.866 3.960 0.000 0.000 0.157 117 G C 0.310 175.207 174.900 -0.005 0.000 1.012 117 G CA -0.242 44.856 45.100 -0.002 0.000 0.677 117 G HN 0.523 nan 8.290 nan 0.000 0.506 118 A N 0.164 122.972 122.820 -0.022 0.000 2.498 118 A HA 0.505 4.825 4.320 0.000 0.000 0.239 118 A C 1.197 178.765 177.584 -0.026 0.000 1.068 118 A CA 0.937 52.960 52.037 -0.023 0.000 0.766 118 A CB 0.311 19.267 19.000 -0.072 0.000 1.003 118 A HN 0.243 nan 8.150 nan 0.000 0.497 119 D N 0.140 120.548 120.400 0.012 0.000 2.271 119 D HA 0.061 4.701 4.640 0.000 0.000 0.206 119 D C 0.707 176.916 176.300 -0.152 0.000 0.967 119 D CA 0.994 54.988 54.000 -0.009 0.000 0.867 119 D CB 0.308 41.169 40.800 0.103 0.000 0.960 119 D HN 0.591 nan 8.370 nan 0.000 0.509 120 R N 0.464 120.826 120.500 -0.229 0.000 2.522 120 R HA 0.378 4.718 4.340 0.000 0.000 0.273 120 R C -1.809 174.333 176.300 -0.263 0.000 1.133 120 R CA -0.367 55.481 56.100 -0.420 0.000 0.969 120 R CB 1.223 30.867 30.300 -1.093 0.000 1.235 120 R HN -0.184 nan 8.270 nan 0.000 0.433 121 I N 6.294 126.709 120.570 -0.259 0.000 2.339 121 I HA 0.390 4.560 4.170 0.000 0.000 0.290 121 I C -0.229 175.774 176.117 -0.191 0.000 0.994 121 I CA -0.780 60.339 61.300 -0.301 0.000 1.191 121 I CB 1.713 39.347 38.000 -0.611 0.000 1.343 121 I HN 0.472 nan 8.210 nan 0.000 0.458 122 I N 5.396 125.843 120.570 -0.204 0.000 2.404 122 I HA 0.289 4.459 4.170 0.000 0.000 0.293 122 I C -0.198 175.727 176.117 -0.321 0.000 0.992 122 I CA -0.542 60.670 61.300 -0.146 0.000 1.149 122 I CB 1.070 39.046 38.000 -0.039 0.000 1.315 122 I HN 0.484 nan 8.210 nan 0.000 0.446 123 H N 6.692 125.694 119.070 -0.113 0.000 2.572 123 H HA 0.202 4.758 4.556 0.000 0.000 0.248 123 H C -1.973 173.277 175.328 -0.130 0.000 1.397 123 H CA -1.581 54.404 56.048 -0.105 0.000 1.319 123 H CB 1.024 30.771 29.762 -0.025 0.000 1.452 123 H HN 0.373 nan 8.280 nan 0.000 0.535 124 P HA -0.255 nan 4.420 nan 0.000 0.216 124 P C 1.584 178.864 177.300 -0.034 0.000 1.167 124 P CA 1.502 64.505 63.100 -0.163 0.000 0.914 124 P CB 0.541 32.028 31.700 -0.354 0.000 0.793 125 E N -0.749 119.437 120.200 -0.023 0.000 2.106 125 E HA -0.162 4.188 4.350 0.000 0.000 0.192 125 E C 1.879 178.488 176.600 0.015 0.000 0.984 125 E CA 1.064 57.467 56.400 0.005 0.000 0.806 125 E CB -0.116 29.588 29.700 0.007 0.000 0.750 125 E HN 0.147 nan 8.360 nan 0.000 0.458 126 K N 0.299 120.715 120.400 0.027 0.000 2.031 126 K HA -0.121 4.199 4.320 0.000 0.000 0.205 126 K C 1.779 178.383 176.600 0.008 0.000 1.049 126 K CA 1.470 57.763 56.287 0.009 0.000 0.939 126 K CB -0.046 32.448 32.500 -0.009 0.000 0.717 126 K HN 0.067 nan 8.250 nan 0.000 0.438 127 D N 0.652 121.068 120.400 0.027 0.000 2.123 127 D HA -0.160 4.480 4.640 0.000 0.000 0.196 127 D C 1.824 178.138 176.300 0.022 0.000 0.992 127 D CA 1.075 55.090 54.000 0.025 0.000 0.833 127 D CB -0.022 40.802 40.800 0.041 0.000 0.954 127 D HN 0.018 nan 8.370 nan 0.000 0.455 128 M N 0.260 119.876 119.600 0.027 0.000 2.159 128 M HA -0.032 4.448 4.480 0.000 0.000 0.263 128 M C 2.227 178.538 176.300 0.017 0.000 1.063 128 M CA 1.203 56.520 55.300 0.028 0.000 1.110 128 M CB -1.179 31.441 32.600 0.033 0.000 1.374 128 M HN 0.092 nan 8.290 nan 0.000 0.411 129 G N -0.546 108.260 108.800 0.010 0.000 2.418 129 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 129 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 129 G C 1.531 176.430 174.900 -0.001 0.000 1.158 129 G CA 1.255 46.357 45.100 0.003 0.000 0.771 129 G HN 0.452 nan 8.290 nan 0.000 0.545 130 V N 0.038 119.950 119.914 -0.003 0.000 2.548 130 V HA 0.057 4.177 4.120 0.000 0.000 0.249 130 V C 2.388 178.482 176.094 -0.000 0.000 1.055 130 V CA 2.543 64.839 62.300 -0.007 0.000 1.065 130 V CB -0.182 31.633 31.823 -0.013 0.000 0.681 130 V HN 0.263 nan 8.190 nan 0.000 0.462 131 K N 0.130 120.534 120.400 0.007 0.000 2.103 131 K HA -0.048 4.272 4.320 0.000 0.000 0.204 131 K C 2.130 178.736 176.600 0.010 0.000 1.052 131 K CA 1.664 57.957 56.287 0.011 0.000 0.945 131 K CB -0.327 32.185 32.500 0.020 0.000 0.722 131 K HN 0.506 nan 8.250 nan 0.000 0.443 132 I N 1.638 122.214 120.570 0.010 0.000 2.252 132 I HA -0.176 3.994 4.170 0.000 0.000 0.245 132 I C 2.458 178.577 176.117 0.004 0.000 1.102 132 I CA 1.189 62.494 61.300 0.008 0.000 1.385 132 I CB -1.350 36.656 38.000 0.009 0.000 1.064 132 I HN 0.107 nan 8.210 nan 0.000 0.414 133 A N -0.057 122.763 122.820 0.001 0.000 1.933 133 A HA -0.245 4.075 4.320 0.000 0.000 0.218 133 A C 2.254 179.837 177.584 -0.001 0.000 1.175 133 A CA 1.453 53.489 52.037 -0.002 0.000 0.628 133 A CB -0.560 18.436 19.000 -0.006 0.000 0.814 133 A HN 0.461 nan 8.150 nan 0.000 0.444 134 Q N -0.920 118.880 119.800 0.000 0.000 2.079 134 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 134 Q C 2.446 178.447 176.000 0.003 0.000 0.974 134 Q CA 1.589 57.392 55.803 0.001 0.000 0.840 134 Q CB -0.194 28.545 28.738 0.002 0.000 0.898 134 Q HN 0.669 nan 8.270 nan 0.000 0.430 135 S N 0.037 115.740 115.700 0.005 0.000 2.399 135 S HA -0.104 4.366 4.470 0.000 0.000 0.231 135 S C 1.787 176.390 174.600 0.004 0.000 1.022 135 S CA 0.812 59.015 58.200 0.006 0.000 0.983 135 S CB -0.115 63.089 63.200 0.008 0.000 0.803 135 S HN 0.324 nan 8.310 nan 0.000 0.480 136 L N 0.755 121.980 121.223 0.003 0.000 2.093 136 L HA -0.043 4.297 4.340 0.000 0.000 0.208 136 L C 2.703 179.574 176.870 0.001 0.000 1.085 136 L CA 1.175 56.016 54.840 0.002 0.000 0.755 136 L CB -0.474 41.586 42.059 0.001 0.000 0.904 136 L HN 0.315 nan 8.230 nan 0.000 0.435 137 S N -0.329 115.371 115.700 0.000 0.000 2.355 137 S HA -0.173 4.297 4.470 0.000 0.000 0.222 137 S C 1.254 175.855 174.600 0.001 0.000 1.031 137 S CA 1.259 59.458 58.200 -0.001 0.000 0.993 137 S CB -0.360 62.839 63.200 -0.001 0.000 0.859 137 S HN 0.404 nan 8.310 nan 0.000 0.453 138 D N 1.704 122.105 120.400 0.002 0.000 2.420 138 D HA -0.042 4.599 4.640 0.000 0.000 0.233 138 D C 0.218 176.520 176.300 0.003 0.000 1.017 138 D CA 0.702 54.703 54.000 0.002 0.000 0.951 138 D CB -0.154 40.648 40.800 0.004 0.000 0.877 138 D HN 0.542 nan 8.370 nan 0.000 0.528 139 E N 0.653 120.854 120.200 0.002 0.000 3.935 139 E HA 0.203 4.553 4.350 0.000 0.000 0.226 139 E C -0.554 176.047 176.600 0.002 0.000 1.220 139 E CA -0.600 55.801 56.400 0.002 0.000 1.226 139 E CB 0.134 29.835 29.700 0.003 0.000 1.237 139 E HN 0.027 nan 8.360 nan 0.000 0.417 140 N N 0.000 118.701 118.700 0.001 0.000 1.763 140 N HA 0.000 4.740 4.740 0.000 0.000 0.220 140 N CA 0.000 53.050 53.050 0.001 0.000 0.885 140 N CB 0.000 38.487 38.487 0.001 0.000 1.341 140 N HN 0.000 nan 8.380 nan 0.000 0.667