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 2fpr_1_B DATA FIRST_RESID 4 DATA SEQUENCE QKYLFIDRDG TLISEPPSDF QVDRFDKLAF EPGVIPQLLK LQKAGYKLVM DATA SEQUENCE ITNQDGLGTQ SFPQADFDGP HNLMMQIFTS QGVQFDEVLI CPHLPADECD DATA SEQUENCE CRKPKVKLVE RYLXXXAMDR ANSYVIGDRA TDIQLAENMG INGLRYDRET DATA SEQUENCE LNWPMIGEQL TRR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.903 176.000 -0.162 0.000 1.003 4 Q CA 0.000 55.717 55.803 -0.143 0.000 1.022 4 Q CB 0.000 28.596 28.738 -0.236 0.000 1.108 5 K N 2.410 122.661 120.400 -0.248 0.000 2.201 5 K HA 0.556 4.874 4.320 -0.002 0.000 0.278 5 K C -1.085 175.417 176.600 -0.163 0.000 1.027 5 K CA -0.387 55.827 56.287 -0.122 0.000 0.909 5 K CB 1.031 33.420 32.500 -0.184 0.000 1.062 5 K HN 0.476 nan 8.250 nan 0.000 0.465 6 Y N 1.789 122.160 120.300 0.118 0.000 2.485 6 Y HA 0.397 4.946 4.550 -0.003 0.000 0.345 6 Y C -0.360 175.502 175.900 -0.063 0.000 0.998 6 Y CA -1.092 56.952 58.100 -0.093 0.000 1.059 6 Y CB 2.155 40.332 38.460 -0.471 0.000 1.234 6 Y HN 0.370 nan 8.280 nan 0.000 0.461 7 L N 3.776 124.987 121.223 -0.020 0.000 2.298 7 L HA 0.456 4.795 4.340 -0.002 0.000 0.284 7 L C -1.399 175.338 176.870 -0.221 0.000 1.013 7 L CA -0.510 54.323 54.840 -0.011 0.000 0.824 7 L CB 0.821 42.884 42.059 0.006 0.000 1.221 7 L HN 0.500 nan 8.230 nan 0.000 0.418 8 F N 4.525 124.546 119.950 0.118 0.000 2.371 8 F HA 0.486 5.011 4.527 -0.003 0.000 0.363 8 F C 0.283 176.139 175.800 0.094 0.000 1.122 8 F CA -0.364 57.666 58.000 0.050 0.000 1.129 8 F CB 0.771 39.750 39.000 -0.035 0.000 1.173 8 F HN 0.223 nan 8.300 nan 0.000 0.489 9 I N 2.419 123.132 120.570 0.238 0.000 2.406 9 I HA 0.228 4.396 4.170 -0.002 0.000 0.290 9 I C -0.247 175.962 176.117 0.153 0.000 0.999 9 I CA -0.960 60.474 61.300 0.223 0.000 1.124 9 I CB 1.626 39.807 38.000 0.302 0.000 1.289 9 I HN 0.413 nan 8.210 nan 0.000 0.441 10 D N 4.523 125.003 120.400 0.134 0.000 2.368 10 D HA 0.081 4.719 4.640 -0.002 0.000 0.240 10 D C 0.914 177.262 176.300 0.079 0.000 1.169 10 D CA 0.288 54.343 54.000 0.093 0.000 0.906 10 D CB 1.385 42.237 40.800 0.087 0.000 1.187 10 D HN 0.484 nan 8.370 nan 0.000 0.435 11 R N 0.820 121.357 120.500 0.061 0.000 2.024 11 R HA 0.042 4.381 4.340 -0.002 0.000 0.216 11 R C -0.298 176.040 176.300 0.063 0.000 1.259 11 R CA 0.040 56.174 56.100 0.056 0.000 1.001 11 R CB -0.069 30.273 30.300 0.070 0.000 0.881 11 R HN 0.508 nan 8.270 nan 0.000 0.459 12 D N -0.089 120.359 120.400 0.081 0.000 2.401 12 D HA 0.209 4.847 4.640 -0.002 0.000 0.254 12 D C 0.563 176.920 176.300 0.095 0.000 1.192 12 D CA 1.388 55.439 54.000 0.084 0.000 0.885 12 D CB 1.046 41.914 40.800 0.112 0.000 1.147 12 D HN 0.667 nan 8.370 nan 0.000 0.478 13 G N 1.738 110.595 108.800 0.095 0.000 2.179 13 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.260 13 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.260 13 G C 1.006 175.983 174.900 0.129 0.000 0.977 13 G CA 0.745 45.927 45.100 0.137 0.000 0.641 13 G HN 0.559 nan 8.290 nan 0.000 0.533 14 T N -0.710 113.855 114.554 0.019 0.000 3.388 14 T HA 0.297 4.646 4.350 -0.002 0.000 0.254 14 T C 2.252 176.932 174.700 -0.033 0.000 1.002 14 T CA 0.696 62.687 62.100 -0.181 0.000 1.164 14 T CB -0.041 68.815 68.868 -0.021 0.000 1.184 14 T HN 0.103 nan 8.240 nan 0.000 0.399 15 L N 1.384 122.676 121.223 0.116 0.000 2.162 15 L HA 0.409 4.748 4.340 -0.002 0.000 0.205 15 L C 0.799 177.699 176.870 0.050 0.000 1.086 15 L CA 0.703 55.645 54.840 0.171 0.000 0.778 15 L CB -0.073 42.104 42.059 0.196 0.000 0.928 15 L HN 0.386 nan 8.230 nan 0.000 0.446 16 I N -4.549 116.001 120.570 -0.034 0.000 2.934 16 I HA 0.465 4.633 4.170 -0.002 0.000 0.306 16 I C 0.137 176.248 176.117 -0.009 0.000 1.110 16 I CA -0.925 60.300 61.300 -0.124 0.000 1.019 16 I CB 1.979 39.801 38.000 -0.296 0.000 1.227 16 I HN -0.135 nan 8.210 nan 0.000 0.434 17 S N 1.416 117.121 115.700 0.007 0.000 2.584 17 S HA 0.221 4.689 4.470 -0.002 0.000 0.270 17 S C -0.272 174.345 174.600 0.028 0.000 1.346 17 S CA -0.370 57.859 58.200 0.048 0.000 1.018 17 S CB 1.055 64.285 63.200 0.050 0.000 0.899 17 S HN 0.816 nan 8.310 nan 0.000 0.542 18 E N 1.390 121.622 120.200 0.054 0.000 2.133 18 E HA 0.413 4.762 4.350 -0.002 0.000 0.274 18 E C -2.718 173.865 176.600 -0.028 0.000 0.930 18 E CA -2.686 53.746 56.400 0.053 0.000 0.770 18 E CB 0.812 30.602 29.700 0.150 0.000 1.104 18 E HN 0.435 nan 8.360 nan 0.000 0.403 19 P HA 0.043 nan 4.420 nan 0.000 0.267 19 P C -2.217 174.797 177.300 -0.476 0.000 1.209 19 P CA -1.017 61.955 63.100 -0.213 0.000 0.763 19 P CB 0.538 32.121 31.700 -0.196 0.000 0.816 20 P HA -0.103 nan 4.420 nan 0.000 0.242 20 P C 0.798 177.653 177.300 -0.740 0.000 1.197 20 P CA 0.805 63.526 63.100 -0.632 0.000 0.765 20 P CB 0.110 31.663 31.700 -0.246 0.000 0.936 21 S N 1.527 116.902 115.700 -0.541 0.000 2.315 21 S HA -0.077 4.392 4.470 -0.002 0.000 0.211 21 S C 1.422 175.801 174.600 -0.369 0.000 1.029 21 S CA 1.255 59.244 58.200 -0.352 0.000 0.956 21 S CB -1.124 61.956 63.200 -0.201 0.000 0.918 21 S HN 0.167 nan 8.310 nan 0.000 0.470 22 D N -0.553 119.649 120.400 -0.329 0.000 2.469 22 D HA 0.174 4.812 4.640 -0.002 0.000 0.213 22 D C -0.017 176.293 176.300 0.016 0.000 1.135 22 D CA -0.533 53.408 54.000 -0.100 0.000 0.834 22 D CB -0.808 39.929 40.800 -0.104 0.000 1.009 22 D HN 0.332 nan 8.370 nan 0.000 0.507 23 F N 0.569 120.462 119.950 -0.096 0.000 3.084 23 F HA -0.254 4.273 4.527 -0.001 0.000 0.286 23 F C -0.009 175.709 175.800 -0.136 0.000 0.855 23 F CA 0.987 58.937 58.000 -0.083 0.000 1.091 23 F CB -2.365 36.604 39.000 -0.051 0.000 1.177 23 F HN 0.290 nan 8.300 nan 0.000 0.542 24 Q N -1.428 118.281 119.800 -0.152 0.000 2.305 24 Q HA 0.686 5.025 4.340 -0.002 0.000 0.271 24 Q C -0.921 174.919 176.000 -0.265 0.000 1.046 24 Q CA -1.163 54.436 55.803 -0.340 0.000 0.798 24 Q CB 2.687 30.840 28.738 -0.975 0.000 1.286 24 Q HN 0.031 nan 8.270 nan 0.000 0.435 25 V N 3.738 123.600 119.914 -0.086 0.000 2.276 25 V HA 0.053 4.172 4.120 -0.002 0.000 0.249 25 V C -0.229 175.893 176.094 0.047 0.000 1.160 25 V CA 0.088 62.367 62.300 -0.035 0.000 1.042 25 V CB -0.420 31.387 31.823 -0.027 0.000 1.224 25 V HN 0.902 nan 8.190 nan 0.000 0.496 26 D N 2.561 122.952 120.400 -0.015 0.000 2.479 26 D HA 0.153 4.792 4.640 -0.002 0.000 0.218 26 D C 0.541 176.853 176.300 0.019 0.000 1.177 26 D CA -0.241 53.833 54.000 0.123 0.000 0.830 26 D CB 0.533 41.390 40.800 0.096 0.000 1.014 26 D HN 0.435 nan 8.370 nan 0.000 0.503 27 R N -0.744 119.723 120.500 -0.055 0.000 2.707 27 R HA 0.336 4.675 4.340 -0.002 0.000 0.272 27 R C -0.231 176.015 176.300 -0.091 0.000 1.011 27 R CA -0.786 55.291 56.100 -0.039 0.000 0.893 27 R CB 0.925 31.242 30.300 0.028 0.000 1.233 27 R HN -0.165 nan 8.270 nan 0.000 0.464 28 F N 1.178 121.132 119.950 0.006 0.000 2.269 28 F HA -0.171 4.356 4.527 0.001 0.000 0.301 28 F C 2.020 177.817 175.800 -0.005 0.000 1.082 28 F CA 1.428 59.426 58.000 -0.004 0.000 1.360 28 F CB 0.030 39.029 39.000 -0.002 0.000 1.041 28 F HN 0.592 nan 8.300 nan 0.000 0.512 29 D N -0.112 120.386 120.400 0.163 0.000 2.352 29 D HA -0.090 4.549 4.640 -0.002 0.000 0.232 29 D C 0.954 177.277 176.300 0.038 0.000 1.055 29 D CA 0.572 54.625 54.000 0.088 0.000 0.891 29 D CB -0.563 40.276 40.800 0.066 0.000 0.897 29 D HN 0.254 nan 8.370 nan 0.000 0.529 30 K N -0.536 119.871 120.400 0.012 0.000 2.374 30 K HA 0.194 4.513 4.320 -0.002 0.000 0.202 30 K C -0.104 176.474 176.600 -0.037 0.000 1.040 30 K CA -0.572 55.700 56.287 -0.025 0.000 1.085 30 K CB 0.886 33.354 32.500 -0.054 0.000 0.873 30 K HN 0.018 nan 8.250 nan 0.000 0.539 31 L N 1.447 122.656 121.223 -0.022 0.000 2.265 31 L HA 0.481 4.819 4.340 -0.002 0.000 0.288 31 L C -1.077 175.789 176.870 -0.006 0.000 1.058 31 L CA -0.267 54.543 54.840 -0.051 0.000 0.809 31 L CB 1.031 43.062 42.059 -0.047 0.000 1.179 31 L HN 0.060 nan 8.230 nan 0.000 0.429 32 A N 5.026 127.818 122.820 -0.047 0.000 2.456 32 A HA 0.546 4.865 4.320 -0.002 0.000 0.288 32 A C -1.098 176.485 177.584 -0.001 0.000 1.042 32 A CA -0.480 51.579 52.037 0.037 0.000 0.738 32 A CB 0.273 19.303 19.000 0.050 0.000 1.266 32 A HN 0.525 nan 8.150 nan 0.000 0.407 33 F N 1.974 121.919 119.950 -0.008 0.000 2.471 33 F HA 0.212 4.737 4.527 -0.004 0.000 0.353 33 F C 1.262 177.097 175.800 0.059 0.000 1.113 33 F CA 0.619 58.616 58.000 -0.005 0.000 1.262 33 F CB 0.827 39.786 39.000 -0.069 0.000 1.146 33 F HN 0.512 nan 8.300 nan 0.000 0.578 34 E N 3.676 124.026 120.200 0.249 0.000 2.398 34 E HA 0.106 4.455 4.350 -0.002 0.000 0.263 34 E C -2.217 174.581 176.600 0.330 0.000 1.046 34 E CA -1.709 54.878 56.400 0.312 0.000 0.908 34 E CB 0.117 30.045 29.700 0.381 0.000 0.963 34 E HN 0.207 nan 8.360 nan 0.000 0.431 35 P HA 0.052 nan 4.420 nan 0.000 0.267 35 P C 0.587 178.058 177.300 0.286 0.000 1.209 35 P CA 0.702 63.954 63.100 0.253 0.000 0.763 35 P CB 0.426 32.259 31.700 0.221 0.000 0.816 36 G N 2.125 111.023 108.800 0.162 0.000 2.189 36 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.267 36 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.267 36 G C 1.027 175.942 174.900 0.026 0.000 0.975 36 G CA 0.238 45.412 45.100 0.124 0.000 0.644 36 G HN 0.510 nan 8.290 nan 0.000 0.537 37 V N 0.870 120.716 119.914 -0.113 0.000 2.332 37 V HA -0.182 3.936 4.120 -0.002 0.000 0.248 37 V C 2.633 178.542 176.094 -0.308 0.000 1.055 37 V CA 2.507 64.447 62.300 -0.601 0.000 1.038 37 V CB -0.316 31.181 31.823 -0.543 0.000 0.651 37 V HN 0.486 nan 8.190 nan 0.000 0.450 38 I N 1.068 121.579 120.570 -0.098 0.000 2.133 38 I HA -0.059 4.109 4.170 -0.002 0.000 0.238 38 I C 0.242 176.318 176.117 -0.069 0.000 1.074 38 I CA 1.858 63.131 61.300 -0.045 0.000 1.342 38 I CB -2.929 35.010 38.000 -0.102 0.000 1.053 38 I HN 0.351 nan 8.210 nan 0.000 0.404 39 P HA -0.163 nan 4.420 nan 0.000 0.218 39 P C 1.509 178.791 177.300 -0.030 0.000 1.148 39 P CA 1.444 64.523 63.100 -0.034 0.000 0.822 39 P CB -0.140 31.553 31.700 -0.012 0.000 0.784 40 Q N -0.375 119.404 119.800 -0.035 0.000 2.123 40 Q HA 0.014 4.353 4.340 -0.002 0.000 0.199 40 Q C 2.497 178.458 176.000 -0.065 0.000 0.966 40 Q CA 0.941 56.748 55.803 0.008 0.000 0.845 40 Q CB -0.915 27.916 28.738 0.156 0.000 0.907 40 Q HN 0.368 nan 8.270 nan 0.000 0.439 41 L N 0.162 121.262 121.223 -0.205 0.000 2.093 41 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 41 L C 2.358 179.141 176.870 -0.146 0.000 1.085 41 L CA 0.656 55.355 54.840 -0.237 0.000 0.755 41 L CB -0.434 41.402 42.059 -0.372 0.000 0.904 41 L HN 0.174 nan 8.230 nan 0.000 0.435 42 L N -0.047 121.115 121.223 -0.101 0.000 2.046 42 L HA -0.249 4.089 4.340 -0.002 0.000 0.208 42 L C 2.709 179.558 176.870 -0.034 0.000 1.077 42 L CA 1.405 56.206 54.840 -0.065 0.000 0.747 42 L CB -0.493 41.539 42.059 -0.046 0.000 0.896 42 L HN 0.268 nan 8.230 nan 0.000 0.432 43 K N 0.705 121.095 120.400 -0.017 0.000 2.057 43 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 43 K C 2.141 178.765 176.600 0.041 0.000 1.049 43 K CA 1.348 57.643 56.287 0.014 0.000 0.931 43 K CB -0.085 32.430 32.500 0.026 0.000 0.714 43 K HN 0.205 nan 8.250 nan 0.000 0.440 44 L N 0.819 122.061 121.223 0.031 0.000 2.093 44 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 44 L C 2.711 179.677 176.870 0.159 0.000 1.085 44 L CA 1.281 56.176 54.840 0.092 0.000 0.755 44 L CB -0.356 41.674 42.059 -0.049 0.000 0.904 44 L HN 0.308 nan 8.230 nan 0.000 0.435 45 Q N -0.008 119.811 119.800 0.032 0.000 2.084 45 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 45 Q C 2.198 178.202 176.000 0.007 0.000 0.978 45 Q CA 1.459 57.264 55.803 0.002 0.000 0.844 45 Q CB -0.043 28.655 28.738 -0.066 0.000 0.898 45 Q HN 0.428 nan 8.270 nan 0.000 0.426 46 K N -0.035 120.370 120.400 0.009 0.000 2.209 46 K HA -0.074 4.245 4.320 -0.002 0.000 0.204 46 K C 1.707 178.311 176.600 0.008 0.000 1.048 46 K CA 0.958 57.246 56.287 0.001 0.000 0.940 46 K CB 0.015 32.517 32.500 0.002 0.000 0.729 46 K HN 0.104 nan 8.250 nan 0.000 0.451 47 A N 0.164 123.011 122.820 0.045 0.000 2.238 47 A HA 0.176 4.495 4.320 -0.002 0.000 0.208 47 A C 1.374 178.911 177.584 -0.079 0.000 1.177 47 A CA 0.959 53.015 52.037 0.031 0.000 0.804 47 A CB -0.096 18.986 19.000 0.137 0.000 0.823 47 A HN 0.414 nan 8.150 nan 0.000 0.482 48 G N -2.574 106.178 108.800 -0.080 0.000 2.184 48 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.206 48 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.206 48 G C -0.022 174.743 174.900 -0.226 0.000 0.995 48 G CA -0.088 44.909 45.100 -0.170 0.000 0.651 48 G HN 0.345 nan 8.290 nan 0.000 0.511 49 Y N 1.696 121.946 120.300 -0.084 0.000 2.511 49 Y HA 0.479 5.028 4.550 -0.002 0.000 0.332 49 Y C 1.225 177.026 175.900 -0.164 0.000 1.177 49 Y CA 0.373 58.407 58.100 -0.111 0.000 1.422 49 Y CB 0.645 39.072 38.460 -0.056 0.000 1.271 49 Y HN 0.035 nan 8.280 nan 0.000 0.550 50 K N 3.654 123.998 120.400 -0.093 0.000 2.098 50 K HA 0.605 4.923 4.320 -0.002 0.000 0.258 50 K C -1.142 175.441 176.600 -0.029 0.000 0.973 50 K CA -0.663 55.558 56.287 -0.111 0.000 0.898 50 K CB 1.090 33.454 32.500 -0.226 0.000 1.057 50 K HN 0.509 nan 8.250 nan 0.000 0.447 51 L N 2.062 123.242 121.223 -0.072 0.000 2.346 51 L HA 0.576 4.915 4.340 -0.002 0.000 0.276 51 L C -0.852 176.043 176.870 0.041 0.000 1.006 51 L CA -1.209 53.555 54.840 -0.126 0.000 0.817 51 L CB 1.808 43.556 42.059 -0.518 0.000 1.272 51 L HN 0.242 nan 8.230 nan 0.000 0.421 52 V N 3.481 123.426 119.914 0.052 0.000 2.577 52 V HA 0.388 4.507 4.120 -0.002 0.000 0.303 52 V C -0.203 176.010 176.094 0.199 0.000 1.042 52 V CA -0.376 61.982 62.300 0.097 0.000 0.872 52 V CB 2.144 33.812 31.823 -0.259 0.000 0.998 52 V HN 0.776 nan 8.190 nan 0.000 0.423 53 M N 5.304 124.996 119.600 0.153 0.000 2.233 53 M HA 0.664 5.143 4.480 -0.002 0.000 0.355 53 M C -1.371 174.952 176.300 0.037 0.000 1.191 53 M CA -0.461 54.815 55.300 -0.039 0.000 1.101 53 M CB 1.181 33.531 32.600 -0.416 0.000 1.592 53 M HN 0.659 nan 8.290 nan 0.000 0.461 54 I N 4.290 124.895 120.570 0.059 0.000 2.548 54 I HA 0.509 4.677 4.170 -0.002 0.000 0.287 54 I C -1.465 174.680 176.117 0.046 0.000 1.103 54 I CA 0.292 61.631 61.300 0.064 0.000 1.049 54 I CB 2.182 40.240 38.000 0.096 0.000 1.232 54 I HN 0.699 nan 8.210 nan 0.000 0.429 55 T N 5.706 120.276 114.554 0.027 0.000 3.041 55 T HA 0.511 4.859 4.350 -0.002 0.000 0.321 55 T C -1.328 173.378 174.700 0.009 0.000 1.184 55 T CA -0.690 61.428 62.100 0.029 0.000 1.050 55 T CB 0.735 69.631 68.868 0.046 0.000 1.159 55 T HN 0.521 nan 8.240 nan 0.000 0.469 56 N N 4.242 122.953 118.700 0.020 0.000 2.422 56 N HA 0.300 5.039 4.740 -0.002 0.000 0.264 56 N C -0.558 174.968 175.510 0.028 0.000 1.063 56 N CA -0.328 52.728 53.050 0.010 0.000 0.959 56 N CB 1.205 39.701 38.487 0.015 0.000 1.087 56 N HN 0.520 nan 8.380 nan 0.000 0.483 57 Q N 1.575 121.370 119.800 -0.009 0.000 2.644 57 Q HA 0.187 4.526 4.340 -0.002 0.000 0.245 57 Q C -1.056 174.990 176.000 0.076 0.000 1.064 57 Q CA -0.642 55.196 55.803 0.059 0.000 0.860 57 Q CB 0.454 29.123 28.738 -0.114 0.000 1.145 57 Q HN 0.409 nan 8.270 nan 0.000 0.515 58 D N 0.902 121.367 120.400 0.108 0.000 2.502 58 D HA 0.168 4.807 4.640 -0.002 0.000 0.249 58 D C 1.348 177.732 176.300 0.139 0.000 1.188 58 D CA 1.283 55.333 54.000 0.084 0.000 0.890 58 D CB 0.364 41.200 40.800 0.059 0.000 1.140 58 D HN 0.733 nan 8.370 nan 0.000 0.505 59 G N 1.788 110.626 108.800 0.064 0.000 2.162 59 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.260 59 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.260 59 G C 0.292 175.212 174.900 0.032 0.000 0.976 59 G CA 0.021 45.160 45.100 0.065 0.000 0.655 59 G HN 0.561 nan 8.290 nan 0.000 0.533 60 L N 0.551 121.717 121.223 -0.096 0.000 2.540 60 L HA 0.481 4.820 4.340 -0.002 0.000 0.276 60 L C 1.566 178.229 176.870 -0.345 0.000 1.212 60 L CA 1.962 56.531 54.840 -0.453 0.000 0.893 60 L CB 0.466 42.065 42.059 -0.767 0.000 1.138 60 L HN 1.663 nan 8.230 nan 0.000 0.491 61 G N 1.848 110.456 108.800 -0.320 0.000 2.175 61 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.244 61 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.244 61 G C 0.314 175.153 174.900 -0.101 0.000 0.982 61 G CA 0.495 45.475 45.100 -0.201 0.000 0.641 61 G HN 1.136 nan 8.290 nan 0.000 0.527 62 T N -2.684 111.834 114.554 -0.060 0.000 2.927 62 T HA 0.575 4.923 4.350 -0.002 0.000 0.286 62 T C 1.374 176.091 174.700 0.029 0.000 1.040 62 T CA 0.537 62.632 62.100 -0.009 0.000 1.010 62 T CB 1.498 70.370 68.868 0.007 0.000 1.177 62 T HN 0.421 nan 8.240 nan 0.000 0.546 63 Q N 1.021 120.841 119.800 0.034 0.000 2.291 63 Q HA -0.050 4.289 4.340 -0.002 0.000 0.206 63 Q C 2.043 178.087 176.000 0.073 0.000 0.976 63 Q CA 1.953 57.785 55.803 0.047 0.000 0.875 63 Q CB -0.990 27.768 28.738 0.034 0.000 0.927 63 Q HN 0.753 nan 8.270 nan 0.000 0.450 64 S N -1.112 114.638 115.700 0.083 0.000 2.453 64 S HA 0.011 4.480 4.470 -0.002 0.000 0.231 64 S C 0.308 175.019 174.600 0.186 0.000 1.005 64 S CA 0.212 58.472 58.200 0.099 0.000 0.949 64 S CB -0.050 63.198 63.200 0.080 0.000 0.774 64 S HN 0.420 nan 8.310 nan 0.000 0.510 65 F N 2.058 122.005 119.950 -0.005 0.000 3.020 65 F HA 0.509 5.033 4.527 -0.004 0.000 0.389 65 F C -3.288 172.508 175.800 -0.007 0.000 1.265 65 F CA -3.146 54.853 58.000 -0.001 0.000 1.195 65 F CB 0.651 39.643 39.000 -0.014 0.000 2.250 65 F HN -0.103 nan 8.300 nan 0.000 0.627 66 P HA 0.023 nan 4.420 nan 0.000 0.265 66 P C 0.794 178.055 177.300 -0.065 0.000 1.187 66 P CA 0.520 63.644 63.100 0.040 0.000 0.766 66 P CB 0.859 32.605 31.700 0.076 0.000 0.820 67 Q N 4.354 124.087 119.800 -0.113 0.000 2.112 67 Q HA -0.251 4.087 4.340 -0.002 0.000 0.206 67 Q C 1.964 177.964 176.000 -0.000 0.000 0.987 67 Q CA 2.681 58.412 55.803 -0.120 0.000 0.858 67 Q CB -1.122 27.558 28.738 -0.096 0.000 0.905 67 Q HN 0.537 nan 8.270 nan 0.000 0.420 68 A N 0.047 122.880 122.820 0.022 0.000 1.972 68 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 68 A C 1.706 179.330 177.584 0.065 0.000 1.169 68 A CA 1.779 53.847 52.037 0.051 0.000 0.635 68 A CB -0.596 18.434 19.000 0.051 0.000 0.810 68 A HN 0.456 nan 8.150 nan 0.000 0.446 69 D N -1.275 119.178 120.400 0.088 0.000 2.149 69 D HA -0.075 4.563 4.640 -0.002 0.000 0.201 69 D C 1.554 177.940 176.300 0.142 0.000 0.972 69 D CA 1.047 55.122 54.000 0.126 0.000 0.835 69 D CB -0.391 40.539 40.800 0.217 0.000 0.966 69 D HN 0.514 nan 8.370 nan 0.000 0.476 70 F N 1.589 121.507 119.950 -0.053 0.000 2.146 70 F HA -0.128 4.397 4.527 -0.002 0.000 0.298 70 F C 1.641 177.387 175.800 -0.090 0.000 1.096 70 F CA 1.147 59.073 58.000 -0.122 0.000 1.275 70 F CB 0.081 38.734 39.000 -0.579 0.000 1.008 70 F HN -0.240 nan 8.300 nan 0.000 0.480 71 D N 0.443 120.845 120.400 0.004 0.000 2.117 71 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 71 D C 2.471 178.702 176.300 -0.115 0.000 0.987 71 D CA 1.453 55.437 54.000 -0.028 0.000 0.829 71 D CB -1.069 39.779 40.800 0.080 0.000 0.961 71 D HN 0.443 nan 8.370 nan 0.000 0.460 72 G N 1.484 110.202 108.800 -0.136 0.000 2.552 72 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.216 72 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.216 72 G C -0.747 173.872 174.900 -0.469 0.000 1.240 72 G CA 0.834 45.848 45.100 -0.143 0.000 0.796 72 G HN 0.292 nan 8.290 nan 0.000 0.568 73 P HA -0.077 nan 4.420 nan 0.000 0.217 73 P C 1.362 178.441 177.300 -0.368 0.000 1.150 73 P CA 1.481 64.175 63.100 -0.676 0.000 0.832 73 P CB -0.101 31.235 31.700 -0.607 0.000 0.787 74 H N -0.484 118.251 119.070 -0.559 0.000 2.357 74 H HA -0.044 4.510 4.556 -0.003 0.000 0.301 74 H C 1.738 176.917 175.328 -0.249 0.000 1.082 74 H CA 1.712 57.431 56.048 -0.548 0.000 1.342 74 H CB -0.432 28.665 29.762 -1.108 0.000 1.389 74 H HN -0.064 nan 8.280 nan 0.000 0.511 75 N N 0.215 118.803 118.700 -0.187 0.000 2.188 75 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 75 N C 1.983 177.458 175.510 -0.058 0.000 1.018 75 N CA 0.970 53.965 53.050 -0.093 0.000 0.858 75 N CB -0.449 38.048 38.487 0.016 0.000 0.989 75 N HN 0.329 nan 8.380 nan 0.000 0.426 76 L N 1.098 122.320 121.223 -0.002 0.000 2.017 76 L HA -0.032 4.307 4.340 -0.002 0.000 0.208 76 L C 2.234 179.110 176.870 0.010 0.000 1.073 76 L CA 1.500 56.379 54.840 0.065 0.000 0.745 76 L CB -0.723 41.469 42.059 0.223 0.000 0.894 76 L HN 0.155 nan 8.230 nan 0.000 0.432 77 M N -1.611 117.944 119.600 -0.075 0.000 2.082 77 M HA -0.276 4.202 4.480 -0.002 0.000 0.258 77 M C 2.082 178.344 176.300 -0.063 0.000 1.069 77 M CA 1.992 57.235 55.300 -0.096 0.000 1.102 77 M CB -0.059 32.362 32.600 -0.299 0.000 1.336 77 M HN 0.321 nan 8.290 nan 0.000 0.404 78 M N -0.169 119.368 119.600 -0.105 0.000 2.159 78 M HA -0.200 4.279 4.480 -0.002 0.000 0.263 78 M C 2.131 178.490 176.300 0.099 0.000 1.063 78 M CA 1.542 56.872 55.300 0.049 0.000 1.110 78 M CB -1.697 30.843 32.600 -0.101 0.000 1.374 78 M HN 0.434 nan 8.290 nan 0.000 0.411 79 Q N 0.620 120.437 119.800 0.029 0.000 2.124 79 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 79 Q C 1.901 177.910 176.000 0.014 0.000 0.977 79 Q CA 1.247 57.069 55.803 0.031 0.000 0.850 79 Q CB -0.085 28.663 28.738 0.017 0.000 0.901 79 Q HN 0.401 nan 8.270 nan 0.000 0.429 80 I N 0.322 120.873 120.570 -0.033 0.000 2.163 80 I HA -0.233 3.936 4.170 -0.002 0.000 0.240 80 I C 2.218 178.280 176.117 -0.092 0.000 1.081 80 I CA 0.993 62.206 61.300 -0.144 0.000 1.353 80 I CB -1.573 36.236 38.000 -0.317 0.000 1.054 80 I HN 0.086 nan 8.210 nan 0.000 0.407 81 F N 1.839 121.835 119.950 0.077 0.000 2.046 81 F HA -0.220 4.307 4.527 -0.001 0.000 0.297 81 F C 2.852 178.671 175.800 0.032 0.000 1.123 81 F CA 1.879 59.929 58.000 0.084 0.000 1.199 81 F CB -1.664 37.472 39.000 0.226 0.000 0.972 81 F HN 0.047 nan 8.300 nan 0.000 0.474 82 T N -0.193 114.511 114.554 0.250 0.000 2.635 82 T HA -0.239 4.110 4.350 -0.002 0.000 0.267 82 T C 2.261 177.002 174.700 0.070 0.000 1.040 82 T CA 2.126 64.306 62.100 0.133 0.000 1.156 82 T CB -0.814 68.121 68.868 0.111 0.000 0.863 82 T HN 0.411 nan 8.240 nan 0.000 0.430 83 S N 1.404 117.130 115.700 0.044 0.000 2.399 83 S HA -0.127 4.341 4.470 -0.002 0.000 0.231 83 S C 1.852 176.450 174.600 -0.003 0.000 1.022 83 S CA 0.699 58.904 58.200 0.009 0.000 0.983 83 S CB -0.354 62.839 63.200 -0.011 0.000 0.803 83 S HN 0.324 nan 8.310 nan 0.000 0.480 84 Q N 0.665 120.466 119.800 0.000 0.000 2.403 84 Q HA 0.308 4.647 4.340 -0.002 0.000 0.203 84 Q C 1.512 177.512 176.000 -0.000 0.000 0.932 84 Q CA 0.734 56.528 55.803 -0.015 0.000 0.945 84 Q CB 0.029 28.741 28.738 -0.043 0.000 1.045 84 Q HN 0.827 nan 8.270 nan 0.000 0.511 85 G N -0.249 108.560 108.800 0.016 0.000 2.179 85 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.220 85 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.220 85 G C 0.009 174.895 174.900 -0.023 0.000 0.990 85 G CA 0.055 45.153 45.100 -0.003 0.000 0.646 85 G HN 0.188 nan 8.290 nan 0.000 0.517 86 V N 2.577 122.494 119.914 0.004 0.000 2.408 86 V HA 0.504 4.622 4.120 -0.002 0.000 0.267 86 V C -0.049 175.961 176.094 -0.140 0.000 1.047 86 V CA -0.186 62.051 62.300 -0.106 0.000 0.937 86 V CB 1.488 33.281 31.823 -0.049 0.000 0.999 86 V HN 0.345 nan 8.190 nan 0.000 0.472 87 Q N 4.649 124.296 119.800 -0.255 0.000 2.333 87 Q HA 0.492 4.831 4.340 -0.002 0.000 0.268 87 Q C -1.073 174.740 176.000 -0.311 0.000 1.007 87 Q CA -0.342 55.369 55.803 -0.154 0.000 0.810 87 Q CB 2.202 30.901 28.738 -0.065 0.000 1.264 87 Q HN 0.597 nan 8.270 nan 0.000 0.452 88 F N 1.779 121.698 119.950 -0.052 0.000 2.411 88 F HA 0.136 4.662 4.527 -0.002 0.000 0.350 88 F C 1.342 177.157 175.800 0.025 0.000 1.114 88 F CA -0.389 57.587 58.000 -0.041 0.000 1.135 88 F CB 0.966 39.928 39.000 -0.062 0.000 1.120 88 F HN 0.415 nan 8.300 nan 0.000 0.495 89 D N 1.542 122.056 120.400 0.191 0.000 2.123 89 D HA -0.113 4.525 4.640 -0.002 0.000 0.196 89 D C 0.194 176.619 176.300 0.207 0.000 0.992 89 D CA 1.653 55.769 54.000 0.193 0.000 0.833 89 D CB 0.217 41.168 40.800 0.252 0.000 0.954 89 D HN 0.597 nan 8.370 nan 0.000 0.455 90 E N -1.120 119.219 120.200 0.230 0.000 2.408 90 E HA 0.472 4.821 4.350 -0.002 0.000 0.275 90 E C -1.315 175.385 176.600 0.166 0.000 0.935 90 E CA -0.696 55.821 56.400 0.195 0.000 0.775 90 E CB 3.237 33.067 29.700 0.216 0.000 1.277 90 E HN -0.315 nan 8.360 nan 0.000 0.455 91 V N 2.804 122.790 119.914 0.119 0.000 2.326 91 V HA 0.321 4.440 4.120 -0.002 0.000 0.281 91 V C -0.587 175.542 176.094 0.059 0.000 1.015 91 V CA -0.558 61.781 62.300 0.064 0.000 0.823 91 V CB 0.686 32.562 31.823 0.088 0.000 1.009 91 V HN 0.440 nan 8.190 nan 0.000 0.436 92 L N 6.550 127.803 121.223 0.051 0.000 2.272 92 L HA 0.637 4.975 4.340 -0.002 0.000 0.289 92 L C -0.563 176.308 176.870 0.002 0.000 1.032 92 L CA -0.242 54.624 54.840 0.043 0.000 0.810 92 L CB 1.419 43.524 42.059 0.078 0.000 1.205 92 L HN 0.465 nan 8.230 nan 0.000 0.422 93 I N 2.874 123.421 120.570 -0.037 0.000 2.436 93 I HA 0.261 4.429 4.170 -0.002 0.000 0.289 93 I C -0.456 175.599 176.117 -0.104 0.000 1.010 93 I CA -0.503 60.740 61.300 -0.095 0.000 1.098 93 I CB 2.286 40.172 38.000 -0.190 0.000 1.266 93 I HN 0.595 nan 8.210 nan 0.000 0.434 94 C N 8.965 128.212 119.300 -0.088 0.000 2.255 94 C HA 0.508 4.967 4.460 -0.002 0.000 0.326 94 C C -1.448 173.432 174.990 -0.183 0.000 1.258 94 C CA -1.563 57.401 59.018 -0.090 0.000 1.676 94 C CB 0.496 28.246 27.740 0.017 0.000 2.314 94 C HN 0.629 nan 8.230 nan 0.000 0.509 95 P HA 0.134 nan 4.420 nan 0.000 0.262 95 P C -0.175 176.941 177.300 -0.307 0.000 1.304 95 P CA 0.285 63.161 63.100 -0.372 0.000 0.859 95 P CB -0.154 31.273 31.700 -0.455 0.000 1.310 96 H N -0.136 118.903 119.070 -0.051 0.000 2.547 96 H HA 0.310 4.865 4.556 -0.002 0.000 0.362 96 H C 0.770 176.087 175.328 -0.018 0.000 1.181 96 H CA -0.622 55.406 56.048 -0.033 0.000 1.376 96 H CB 0.609 30.351 29.762 -0.032 0.000 1.488 96 H HN -0.094 nan 8.280 nan 0.000 0.583 97 L N 2.944 124.245 121.223 0.130 0.000 2.418 97 L HA 0.116 4.454 4.340 -0.002 0.000 0.265 97 L C -1.292 175.608 176.870 0.049 0.000 1.143 97 L CA -1.790 53.090 54.840 0.067 0.000 0.809 97 L CB 0.657 42.745 42.059 0.048 0.000 1.124 97 L HN 0.539 nan 8.230 nan 0.000 0.456 98 P HA -0.217 nan 4.420 nan 0.000 0.216 98 P C 1.212 178.509 177.300 -0.005 0.000 1.153 98 P CA 1.516 64.618 63.100 0.003 0.000 0.858 98 P CB 0.168 31.861 31.700 -0.012 0.000 0.789 99 A N -0.457 122.362 122.820 -0.002 0.000 2.125 99 A HA -0.193 4.125 4.320 -0.002 0.000 0.219 99 A C 1.801 179.375 177.584 -0.016 0.000 1.156 99 A CA 1.661 53.693 52.037 -0.008 0.000 0.671 99 A CB -1.208 17.791 19.000 -0.003 0.000 0.794 99 A HN 0.104 nan 8.150 nan 0.000 0.459 100 D N -0.040 120.351 120.400 -0.015 0.000 2.264 100 D HA -0.055 4.583 4.640 -0.002 0.000 0.208 100 D C 0.190 176.436 176.300 -0.090 0.000 0.966 100 D CA 0.785 54.756 54.000 -0.048 0.000 0.864 100 D CB -0.336 40.436 40.800 -0.046 0.000 0.933 100 D HN 0.641 nan 8.370 nan 0.000 0.499 101 E N 0.100 120.258 120.200 -0.071 0.000 2.269 101 E HA -0.218 4.131 4.350 -0.002 0.000 0.223 101 E C 0.414 176.944 176.600 -0.118 0.000 1.244 101 E CA -0.004 56.352 56.400 -0.074 0.000 0.713 101 E CB -2.109 27.557 29.700 -0.056 0.000 1.178 101 E HN 0.484 nan 8.360 nan 0.000 0.370 102 C N -1.656 117.539 119.300 -0.174 0.000 2.563 102 C HA 0.237 4.695 4.460 -0.002 0.000 0.358 102 C C 1.632 176.545 174.990 -0.129 0.000 1.336 102 C CA -0.395 58.464 59.018 -0.265 0.000 2.454 102 C CB 0.956 28.365 27.740 -0.552 0.000 2.448 102 C HN 0.289 nan 8.230 nan 0.000 0.670 103 D N -0.245 120.091 120.400 -0.107 0.000 2.323 103 D HA 0.008 4.646 4.640 -0.002 0.000 0.209 103 D C 1.830 178.119 176.300 -0.018 0.000 0.973 103 D CA 1.165 55.135 54.000 -0.050 0.000 0.874 103 D CB -0.120 40.656 40.800 -0.039 0.000 0.930 103 D HN 0.871 nan 8.370 nan 0.000 0.521 104 C N -0.463 118.843 119.300 0.011 0.000 3.070 104 C HA 0.359 4.818 4.460 -0.002 0.000 0.280 104 C C 1.234 176.251 174.990 0.045 0.000 1.264 104 C CA -0.929 58.115 59.018 0.044 0.000 1.690 104 C CB -0.823 26.967 27.740 0.083 0.000 2.049 104 C HN -0.059 nan 8.230 nan 0.000 0.636 105 R N 2.784 123.311 120.500 0.045 0.000 2.449 105 R HA 0.196 4.535 4.340 -0.002 0.000 0.296 105 R C -0.246 176.059 176.300 0.009 0.000 1.047 105 R CA 0.184 56.305 56.100 0.035 0.000 1.018 105 R CB 0.440 30.759 30.300 0.032 0.000 0.962 105 R HN 0.493 nan 8.270 nan 0.000 0.428 106 K N 5.873 126.277 120.400 0.006 0.000 2.485 106 K HA -0.001 4.318 4.320 -0.002 0.000 0.277 106 K C -1.605 174.989 176.600 -0.009 0.000 0.990 106 K CA -0.873 55.411 56.287 -0.005 0.000 0.994 106 K CB 0.537 33.037 32.500 0.001 0.000 0.906 106 K HN 0.512 nan 8.250 nan 0.000 0.488 107 P HA 0.012 nan 4.420 nan 0.000 0.257 107 P C -0.773 176.510 177.300 -0.028 0.000 1.325 107 P CA 0.192 63.279 63.100 -0.021 0.000 0.850 107 P CB 0.354 32.042 31.700 -0.020 0.000 1.324 108 K N 0.408 120.794 120.400 -0.023 0.000 2.380 108 K HA 0.106 4.425 4.320 -0.002 0.000 0.267 108 K C 1.238 177.818 176.600 -0.034 0.000 0.990 108 K CA -0.003 56.268 56.287 -0.026 0.000 0.946 108 K CB 0.988 33.476 32.500 -0.020 0.000 0.937 108 K HN -0.141 nan 8.250 nan 0.000 0.491 109 V N -1.011 118.880 119.914 -0.038 0.000 3.621 109 V HA 0.076 4.194 4.120 -0.002 0.000 0.285 109 V C 1.680 177.755 176.094 -0.030 0.000 1.346 109 V CA 0.114 62.383 62.300 -0.052 0.000 1.104 109 V CB 0.084 31.866 31.823 -0.067 0.000 0.913 109 V HN 0.644 nan 8.190 nan 0.000 0.432 110 K N 1.723 122.114 120.400 -0.015 0.000 2.074 110 K HA -0.097 4.222 4.320 -0.002 0.000 0.209 110 K C 1.753 178.362 176.600 0.015 0.000 1.048 110 K CA 2.192 58.478 56.287 -0.001 0.000 0.926 110 K CB -0.820 31.680 32.500 0.001 0.000 0.713 110 K HN 0.585 nan 8.250 nan 0.000 0.444 111 L N 0.183 121.418 121.223 0.020 0.000 2.191 111 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 111 L C 1.601 178.526 176.870 0.092 0.000 1.103 111 L CA 1.010 55.878 54.840 0.047 0.000 0.769 111 L CB -0.252 41.831 42.059 0.040 0.000 0.908 111 L HN 0.141 nan 8.230 nan 0.000 0.438 112 V N -3.540 116.413 119.914 0.065 0.000 3.271 112 V HA 0.080 4.199 4.120 -0.002 0.000 0.327 112 V C 1.773 177.956 176.094 0.148 0.000 1.389 112 V CA 0.113 62.505 62.300 0.153 0.000 1.156 112 V CB -0.457 31.287 31.823 -0.133 0.000 1.103 112 V HN 0.486 nan 8.190 nan 0.000 0.453 113 E N 1.547 121.784 120.200 0.063 0.000 2.130 113 E HA -0.332 4.016 4.350 -0.002 0.000 0.196 113 E C 2.168 178.767 176.600 -0.002 0.000 0.998 113 E CA 1.774 58.185 56.400 0.019 0.000 0.806 113 E CB -0.422 29.278 29.700 0.001 0.000 0.738 113 E HN 0.599 nan 8.360 nan 0.000 0.459 114 R N -0.020 120.448 120.500 -0.053 0.000 2.127 114 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 114 R C 1.617 177.780 176.300 -0.228 0.000 1.134 114 R CA 1.587 57.575 56.100 -0.186 0.000 0.975 114 R CB -0.226 29.880 30.300 -0.323 0.000 0.865 114 R HN 0.324 nan 8.270 nan 0.000 0.447 115 Y N -0.057 120.222 120.300 -0.034 0.000 2.561 115 Y HA 0.051 4.599 4.550 -0.002 0.000 0.291 115 Y C 0.869 176.760 175.900 -0.015 0.000 1.141 115 Y CA 0.185 58.267 58.100 -0.030 0.000 1.303 115 Y CB 0.136 38.581 38.460 -0.025 0.000 1.015 115 Y HN -0.014 nan 8.280 nan 0.000 0.547 121 M N -0.891 118.861 119.600 0.253 0.000 2.622 121 M HA 0.716 5.194 4.480 -0.002 0.000 0.276 121 M C -1.895 174.522 176.300 0.195 0.000 1.265 121 M CA -0.568 54.934 55.300 0.336 0.000 0.850 121 M CB 1.759 34.683 32.600 0.541 0.000 1.720 121 M HN -0.035 nan 8.290 nan 0.000 0.465 122 D N 1.348 121.844 120.400 0.160 0.000 2.402 122 D HA 0.278 4.917 4.640 -0.002 0.000 0.235 122 D C 0.583 176.931 176.300 0.081 0.000 1.226 122 D CA 0.133 54.183 54.000 0.084 0.000 0.918 122 D CB 0.679 41.500 40.800 0.035 0.000 1.043 122 D HN 0.675 nan 8.370 nan 0.000 0.506 123 R N 2.583 123.120 120.500 0.063 0.000 2.115 123 R HA -0.070 4.268 4.340 -0.002 0.000 0.230 123 R C 1.807 178.086 176.300 -0.036 0.000 1.111 123 R CA 1.159 57.278 56.100 0.032 0.000 0.976 123 R CB 0.025 30.340 30.300 0.026 0.000 0.870 123 R HN 0.443 nan 8.270 nan 0.000 0.445 124 A N 0.946 123.750 122.820 -0.028 0.000 2.066 124 A HA -0.103 4.215 4.320 -0.002 0.000 0.218 124 A C 1.145 178.671 177.584 -0.096 0.000 1.157 124 A CA 1.208 53.216 52.037 -0.049 0.000 0.670 124 A CB -0.158 18.838 19.000 -0.007 0.000 0.804 124 A HN 0.357 nan 8.150 nan 0.000 0.453 125 N N -0.794 117.862 118.700 -0.074 0.000 2.200 125 N HA 0.180 4.918 4.740 -0.002 0.000 0.224 125 N C -0.691 174.803 175.510 -0.028 0.000 1.179 125 N CA -0.103 52.937 53.050 -0.016 0.000 0.877 125 N CB 0.815 39.345 38.487 0.073 0.000 1.072 125 N HN 0.157 nan 8.380 nan 0.000 0.519 126 S N 0.011 115.582 115.700 -0.215 0.000 2.593 126 S HA 0.547 5.016 4.470 -0.002 0.000 0.297 126 S C -1.117 173.284 174.600 -0.331 0.000 1.112 126 S CA -0.368 57.829 58.200 -0.005 0.000 1.043 126 S CB 1.021 64.373 63.200 0.254 0.000 1.054 126 S HN 0.113 nan 8.310 nan 0.000 0.516 127 Y N -0.448 120.019 120.300 0.278 0.000 2.544 127 Y HA 0.461 5.010 4.550 -0.002 0.000 0.342 127 Y C -0.517 175.546 175.900 0.272 0.000 1.062 127 Y CA -1.157 57.065 58.100 0.204 0.000 1.023 127 Y CB 1.130 39.653 38.460 0.105 0.000 1.308 127 Y HN 0.305 nan 8.280 nan 0.000 0.457 128 V N 4.198 124.317 119.914 0.343 0.000 2.509 128 V HA 0.410 4.529 4.120 -0.002 0.000 0.284 128 V C -0.232 175.985 176.094 0.203 0.000 1.047 128 V CA -0.542 61.921 62.300 0.271 0.000 0.952 128 V CB 1.155 33.068 31.823 0.150 0.000 0.988 128 V HN 0.534 nan 8.190 nan 0.000 0.469 129 I N 3.989 124.663 120.570 0.173 0.000 2.410 129 I HA 0.793 4.962 4.170 -0.002 0.000 0.286 129 I C 0.463 176.635 176.117 0.091 0.000 1.009 129 I CA -0.009 61.346 61.300 0.090 0.000 1.111 129 I CB 1.764 39.793 38.000 0.048 0.000 1.262 129 I HN 0.790 nan 8.210 nan 0.000 0.443 130 G N 3.817 112.661 108.800 0.073 0.000 2.623 130 G HA2 0.245 4.204 3.960 -0.002 0.000 0.290 130 G HA3 0.245 4.204 3.960 -0.002 0.000 0.290 130 G C -0.431 174.531 174.900 0.104 0.000 1.437 130 G CA -0.451 44.700 45.100 0.085 0.000 0.798 130 G HN 0.587 nan 8.290 nan 0.000 0.488 131 D N -0.933 119.541 120.400 0.123 0.000 2.350 131 D HA 0.052 4.691 4.640 -0.002 0.000 0.213 131 D C 0.717 177.061 176.300 0.074 0.000 1.031 131 D CA 0.192 54.275 54.000 0.138 0.000 0.861 131 D CB 0.807 41.731 40.800 0.206 0.000 0.926 131 D HN 0.273 nan 8.370 nan 0.000 0.520 132 R N -0.307 120.226 120.500 0.055 0.000 2.828 132 R HA 0.614 4.953 4.340 -0.002 0.000 0.264 132 R C 0.934 177.244 176.300 0.018 0.000 1.022 132 R CA -0.263 55.855 56.100 0.028 0.000 1.021 132 R CB 1.493 31.803 30.300 0.017 0.000 1.163 132 R HN -0.070 nan 8.270 nan 0.000 0.494 133 A N 0.569 123.393 122.820 0.005 0.000 1.948 133 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 133 A C 2.003 179.587 177.584 0.001 0.000 1.177 133 A CA 2.421 54.458 52.037 0.001 0.000 0.636 133 A CB -1.060 17.936 19.000 -0.006 0.000 0.815 133 A HN 0.929 nan 8.150 nan 0.000 0.449 134 T N -1.813 112.740 114.554 -0.002 0.000 2.759 134 T HA -0.193 4.155 4.350 -0.002 0.000 0.269 134 T C 1.375 176.078 174.700 0.005 0.000 1.042 134 T CA 1.560 63.658 62.100 -0.003 0.000 1.140 134 T CB -0.517 68.346 68.868 -0.008 0.000 0.864 134 T HN 0.505 nan 8.240 nan 0.000 0.455 135 D N 1.280 121.690 120.400 0.018 0.000 2.123 135 D HA -0.004 4.635 4.640 -0.002 0.000 0.200 135 D C 2.186 178.503 176.300 0.028 0.000 0.976 135 D CA 0.786 54.804 54.000 0.031 0.000 0.831 135 D CB -0.085 40.745 40.800 0.050 0.000 0.974 135 D HN 0.324 nan 8.370 nan 0.000 0.469 136 I N 1.074 121.659 120.570 0.024 0.000 2.315 136 I HA -0.208 3.961 4.170 -0.002 0.000 0.248 136 I C 2.470 178.593 176.117 0.011 0.000 1.117 136 I CA 1.007 62.320 61.300 0.023 0.000 1.404 136 I CB -0.983 37.028 38.000 0.018 0.000 1.071 136 I HN -0.015 nan 8.210 nan 0.000 0.419 137 Q N 1.075 120.876 119.800 0.002 0.000 2.119 137 Q HA -0.177 4.162 4.340 -0.002 0.000 0.201 137 Q C 2.120 178.110 176.000 -0.016 0.000 0.972 137 Q CA 1.313 57.112 55.803 -0.007 0.000 0.847 137 Q CB -0.491 28.241 28.738 -0.010 0.000 0.903 137 Q HN 0.392 nan 8.270 nan 0.000 0.433 138 L N 0.196 121.408 121.223 -0.018 0.000 2.013 138 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 138 L C 2.071 178.909 176.870 -0.054 0.000 1.073 138 L CA 2.387 57.203 54.840 -0.040 0.000 0.753 138 L CB -1.168 40.868 42.059 -0.037 0.000 0.890 138 L HN 0.245 nan 8.230 nan 0.000 0.432 139 A N -0.848 121.957 122.820 -0.025 0.000 1.883 139 A HA -0.308 4.011 4.320 -0.002 0.000 0.217 139 A C 2.340 179.908 177.584 -0.026 0.000 1.186 139 A CA 1.986 54.013 52.037 -0.018 0.000 0.624 139 A CB -0.879 18.139 19.000 0.031 0.000 0.822 139 A HN 0.641 nan 8.150 nan 0.000 0.444 140 E N -0.206 119.985 120.200 -0.015 0.000 2.058 140 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 140 E C 1.641 178.225 176.600 -0.027 0.000 0.997 140 E CA 1.463 57.854 56.400 -0.015 0.000 0.801 140 E CB -0.169 29.526 29.700 -0.009 0.000 0.746 140 E HN 0.573 nan 8.360 nan 0.000 0.450 141 N N -0.038 118.641 118.700 -0.035 0.000 2.289 141 N HA -0.127 4.612 4.740 -0.002 0.000 0.184 141 N C 1.488 176.964 175.510 -0.057 0.000 1.016 141 N CA 1.138 54.163 53.050 -0.042 0.000 0.872 141 N CB -0.090 38.371 38.487 -0.044 0.000 0.973 141 N HN 0.330 nan 8.380 nan 0.000 0.433 142 M N -1.053 118.500 119.600 -0.078 0.000 2.556 142 M HA 0.167 4.646 4.480 -0.002 0.000 0.245 142 M C 0.764 177.025 176.300 -0.065 0.000 1.128 142 M CA 0.207 55.444 55.300 -0.104 0.000 1.069 142 M CB 0.370 32.851 32.600 -0.197 0.000 1.469 142 M HN 0.150 nan 8.290 nan 0.000 0.494 143 G N 2.971 111.745 108.800 -0.043 0.000 2.198 143 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.257 143 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.257 143 G C 0.013 174.898 174.900 -0.026 0.000 1.042 143 G CA 0.642 45.726 45.100 -0.026 0.000 0.791 143 G HN 0.632 nan 8.290 nan 0.000 0.502 144 I N -4.230 116.321 120.570 -0.033 0.000 3.239 144 I HA 0.623 4.792 4.170 -0.002 0.000 0.314 144 I C -0.111 175.992 176.117 -0.024 0.000 1.126 144 I CA -1.742 59.533 61.300 -0.042 0.000 0.973 144 I CB 1.450 39.434 38.000 -0.027 0.000 1.252 144 I HN -0.073 nan 8.210 nan 0.000 0.463 145 N N 1.308 119.975 118.700 -0.054 0.000 2.482 145 N HA 0.375 5.114 4.740 -0.002 0.000 0.260 145 N C -0.314 175.291 175.510 0.159 0.000 1.236 145 N CA -0.096 52.991 53.050 0.062 0.000 0.938 145 N CB 1.384 39.952 38.487 0.135 0.000 1.128 145 N HN 0.882 nan 8.380 nan 0.000 0.448 146 G N 0.544 109.433 108.800 0.149 0.000 2.513 146 G HA2 0.572 4.530 3.960 -0.002 0.000 0.317 146 G HA3 0.572 4.530 3.960 -0.002 0.000 0.317 146 G C -1.061 173.909 174.900 0.118 0.000 1.277 146 G CA -0.386 44.794 45.100 0.133 0.000 0.955 146 G HN 0.278 nan 8.290 nan 0.000 0.484 147 L N 1.536 122.815 121.223 0.093 0.000 2.325 147 L HA 0.489 4.828 4.340 -0.002 0.000 0.281 147 L C 0.596 177.469 176.870 0.006 0.000 1.004 147 L CA -0.623 54.229 54.840 0.021 0.000 0.823 147 L CB 1.876 43.909 42.059 -0.043 0.000 1.236 147 L HN 0.538 nan 8.230 nan 0.000 0.415 148 R N 3.063 123.557 120.500 -0.011 0.000 2.308 148 R HA 0.122 4.461 4.340 -0.002 0.000 0.325 148 R C -0.922 175.351 176.300 -0.044 0.000 1.161 148 R CA -0.596 55.499 56.100 -0.008 0.000 1.022 148 R CB 0.101 30.392 30.300 -0.015 0.000 1.091 148 R HN 0.566 nan 8.270 nan 0.000 0.497 149 Y N 4.024 124.235 120.300 -0.148 0.000 2.721 149 Y HA -0.076 4.472 4.550 -0.003 0.000 0.329 149 Y C -0.420 175.398 175.900 -0.137 0.000 1.211 149 Y CA 0.814 58.780 58.100 -0.222 0.000 1.512 149 Y CB 0.401 38.689 38.460 -0.287 0.000 1.249 149 Y HN 0.544 nan 8.280 nan 0.000 0.549 150 D N 6.158 126.011 120.400 -0.912 0.000 2.964 150 D HA 0.147 4.786 4.640 -0.002 0.000 0.234 150 D C 0.443 176.210 176.300 -0.888 0.000 1.223 150 D CA -0.613 52.962 54.000 -0.709 0.000 0.889 150 D CB 1.521 42.130 40.800 -0.318 0.000 1.609 150 D HN 0.816 nan 8.370 nan 0.000 0.523 151 R N 2.075 122.191 120.500 -0.641 0.000 2.211 151 R HA -0.148 4.190 4.340 -0.002 0.000 0.240 151 R C 1.462 177.645 176.300 -0.196 0.000 1.144 151 R CA 1.516 57.415 56.100 -0.334 0.000 0.992 151 R CB 0.353 30.630 30.300 -0.039 0.000 0.869 151 R HN 0.546 nan 8.270 nan 0.000 0.462 152 E N -1.416 118.670 120.200 -0.190 0.000 2.228 152 E HA -0.048 4.300 4.350 -0.002 0.000 0.197 152 E C 1.376 177.901 176.600 -0.125 0.000 0.909 152 E CA 1.199 57.530 56.400 -0.114 0.000 0.911 152 E CB 0.403 30.056 29.700 -0.077 0.000 0.887 152 E HN 0.399 nan 8.360 nan 0.000 0.481 153 T N -1.114 113.345 114.554 -0.158 0.000 3.057 153 T HA 0.116 4.465 4.350 -0.002 0.000 0.254 153 T C 0.627 175.235 174.700 -0.154 0.000 1.094 153 T CA -0.098 61.924 62.100 -0.130 0.000 1.088 153 T CB 0.456 69.260 68.868 -0.105 0.000 0.934 153 T HN 0.022 nan 8.240 nan 0.000 0.497 154 L N 2.974 124.053 121.223 -0.240 0.000 2.422 154 L HA 0.442 4.781 4.340 -0.002 0.000 0.263 154 L C -1.023 175.620 176.870 -0.377 0.000 1.372 154 L CA -0.698 53.997 54.840 -0.243 0.000 0.857 154 L CB 0.754 42.691 42.059 -0.204 0.000 1.024 154 L HN 0.327 nan 8.230 nan 0.000 0.507 155 N N -0.323 118.215 118.700 -0.271 0.000 2.476 155 N HA 0.295 5.033 4.740 -0.002 0.000 0.287 155 N C 0.806 176.306 175.510 -0.017 0.000 1.262 155 N CA -0.321 52.604 53.050 -0.208 0.000 0.980 155 N CB 0.162 38.612 38.487 -0.063 0.000 1.163 155 N HN 0.376 nan 8.380 nan 0.000 0.592 156 W N -0.843 120.632 121.300 0.291 0.000 2.335 156 W HA 0.020 4.679 4.660 -0.003 0.000 0.311 156 W C -0.756 175.813 176.519 0.085 0.000 1.213 156 W CA 1.089 58.545 57.345 0.186 0.000 1.274 156 W CB -1.343 28.218 29.460 0.169 0.000 1.148 156 W HN 0.511 nan 8.180 nan 0.000 0.498 157 P HA -0.242 nan 4.420 nan 0.000 0.216 157 P C 1.497 178.855 177.300 0.096 0.000 1.153 157 P CA 2.101 65.298 63.100 0.161 0.000 0.858 157 P CB -0.261 31.509 31.700 0.117 0.000 0.789 158 M N -1.779 117.853 119.600 0.054 0.000 2.117 158 M HA -0.137 4.342 4.480 -0.002 0.000 0.262 158 M C 2.131 178.421 176.300 -0.015 0.000 1.065 158 M CA 1.787 57.088 55.300 0.002 0.000 1.114 158 M CB -0.849 31.728 32.600 -0.038 0.000 1.361 158 M HN -0.116 nan 8.290 nan 0.000 0.408 159 I N -0.074 120.482 120.570 -0.022 0.000 2.179 159 I HA -0.196 3.972 4.170 -0.002 0.000 0.242 159 I C 2.642 178.752 176.117 -0.012 0.000 1.088 159 I CA 1.446 62.708 61.300 -0.063 0.000 1.357 159 I CB -1.030 36.890 38.000 -0.133 0.000 1.051 159 I HN 0.381 nan 8.210 nan 0.000 0.409 160 G N 0.214 109.069 108.800 0.091 0.000 2.440 160 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.218 160 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.218 160 G C 1.560 176.481 174.900 0.036 0.000 1.154 160 G CA 1.034 46.180 45.100 0.077 0.000 0.767 160 G HN 0.483 nan 8.290 nan 0.000 0.552 161 E N -0.166 120.052 120.200 0.030 0.000 2.046 161 E HA -0.163 4.185 4.350 -0.002 0.000 0.190 161 E C 2.405 179.008 176.600 0.005 0.000 0.982 161 E CA 1.100 57.513 56.400 0.021 0.000 0.800 161 E CB -0.247 29.464 29.700 0.019 0.000 0.756 161 E HN 0.589 nan 8.360 nan 0.000 0.449 162 Q N 0.294 120.080 119.800 -0.024 0.000 2.084 162 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 162 Q C 2.101 178.069 176.000 -0.054 0.000 0.978 162 Q CA 1.414 57.190 55.803 -0.044 0.000 0.844 162 Q CB -0.002 28.687 28.738 -0.081 0.000 0.898 162 Q HN 0.370 nan 8.270 nan 0.000 0.426 163 L N 0.238 121.401 121.223 -0.100 0.000 2.599 163 L HA 0.038 4.377 4.340 -0.002 0.000 0.230 163 L C 1.625 178.573 176.870 0.131 0.000 1.141 163 L CA 0.984 55.764 54.840 -0.099 0.000 0.877 163 L CB -0.024 41.793 42.059 -0.404 0.000 1.009 163 L HN 0.348 nan 8.230 nan 0.000 0.447 164 T N -4.214 110.398 114.554 0.096 0.000 3.044 164 T HA 0.074 4.422 4.350 -0.002 0.000 0.260 164 T C 0.893 175.641 174.700 0.080 0.000 1.019 164 T CA -0.467 61.708 62.100 0.124 0.000 0.921 164 T CB 0.134 69.064 68.868 0.103 0.000 1.053 164 T HN 0.092 nan 8.240 nan 0.000 0.533 165 R N 1.798 122.337 120.500 0.064 0.000 2.522 165 R HA 0.224 4.562 4.340 -0.002 0.000 0.284 165 R C -0.106 176.226 176.300 0.054 0.000 1.032 165 R CA 0.001 56.130 56.100 0.049 0.000 1.049 165 R CB 0.396 30.720 30.300 0.039 0.000 0.956 165 R HN 0.258 nan 8.270 nan 0.000 0.422 166 R N 0.000 120.525 120.500 0.041 0.000 2.786 166 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 166 R CA 0.000 56.121 56.100 0.036 0.000 0.921 166 R CB 0.000 30.317 30.300 0.028 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535