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 1ygz_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLEKLEVSHD ADSLCVVIEI SKHSNIKYEL DKESGALXVD RVLYGAQNYP DATA SEQUENCE ANYGFVPNTL GSDGDPVDAL VLSDVAFQAG SVVKARLVGV LNXEDESGXD DATA SEQUENCE EKLIALPIDK IDPTHSYVKD IDDLSKHTLD KIKHFFETYK DLEPNKWVKV DATA SEQUENCE KGFENKESAI KVLEKAIKAY Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.529 175.510 0.032 0.000 1.280 2 N CA 0.000 53.067 53.050 0.029 0.000 0.885 2 N CB 0.000 38.499 38.487 0.020 0.000 1.341 3 L N 0.714 121.969 121.223 0.053 0.000 2.089 3 L HA -0.255 4.085 4.340 0.000 0.000 0.213 3 L C 2.146 179.046 176.870 0.050 0.000 1.079 3 L CA 1.700 56.577 54.840 0.061 0.000 0.758 3 L CB -0.176 41.955 42.059 0.119 0.000 0.891 3 L HN 0.580 nan 8.230 nan 0.000 0.433 4 E N 0.147 120.380 120.200 0.054 0.000 2.097 4 E HA -0.235 4.115 4.350 0.000 0.000 0.196 4 E C 1.182 177.802 176.600 0.032 0.000 1.000 4 E CA 1.270 57.700 56.400 0.051 0.000 0.804 4 E CB 0.000 29.730 29.700 0.049 0.000 0.740 4 E HN 0.462 nan 8.360 nan 0.000 0.454 5 K N 0.609 121.020 120.400 0.019 0.000 2.811 5 K HA 0.157 4.477 4.320 0.000 0.000 0.217 5 K C -0.626 175.969 176.600 -0.007 0.000 1.115 5 K CA -0.272 56.019 56.287 0.007 0.000 1.179 5 K CB 0.366 32.869 32.500 0.005 0.000 0.994 5 K HN -0.058 nan 8.250 nan 0.000 0.464 6 L N 1.371 122.587 121.223 -0.012 0.000 2.298 6 L HA 0.181 4.521 4.340 0.000 0.000 0.284 6 L C -0.115 176.722 176.870 -0.055 0.000 1.013 6 L CA -0.424 54.396 54.840 -0.034 0.000 0.824 6 L CB 1.272 43.309 42.059 -0.036 0.000 1.221 6 L HN 0.120 nan 8.230 nan 0.000 0.418 7 E N 4.417 124.579 120.200 -0.064 0.000 2.603 7 E HA -0.014 4.336 4.350 0.000 0.000 0.242 7 E C -1.179 175.342 176.600 -0.130 0.000 1.083 7 E CA 0.076 56.425 56.400 -0.085 0.000 0.950 7 E CB 0.705 30.360 29.700 -0.075 0.000 0.952 7 E HN 0.537 nan 8.360 nan 0.000 0.498 8 V N 4.244 124.052 119.914 -0.177 0.000 2.481 8 V HA 0.225 4.345 4.120 0.000 0.000 0.286 8 V C -0.322 175.518 176.094 -0.423 0.000 1.042 8 V CA -0.216 61.904 62.300 -0.300 0.000 0.928 8 V CB 1.834 33.446 31.823 -0.350 0.000 0.986 8 V HN 0.657 nan 8.190 nan 0.000 0.462 9 S N 4.851 120.307 115.700 -0.407 0.000 2.449 9 S HA 0.521 4.991 4.470 0.000 0.000 0.310 9 S C -0.149 174.255 174.600 -0.326 0.000 1.096 9 S CA -0.613 57.395 58.200 -0.321 0.000 1.095 9 S CB 0.391 63.489 63.200 -0.169 0.000 1.007 9 S HN 0.878 nan 8.310 nan 0.000 0.474 10 H N 2.374 121.410 119.070 -0.057 0.000 2.486 10 H HA 0.249 4.805 4.556 -0.000 0.000 0.284 10 H C -0.426 174.877 175.328 -0.043 0.000 1.103 10 H CA -0.428 55.587 56.048 -0.054 0.000 1.089 10 H CB -0.092 29.640 29.762 -0.051 0.000 1.603 10 H HN 0.592 nan 8.280 nan 0.000 0.557 11 D N 0.272 120.696 120.400 0.040 0.000 2.312 11 D HA 0.204 4.845 4.640 0.000 0.000 0.252 11 D C 1.420 177.724 176.300 0.006 0.000 1.150 11 D CA 0.051 54.061 54.000 0.015 0.000 0.870 11 D CB 1.284 42.078 40.800 -0.011 0.000 1.153 11 D HN 0.145 nan 8.370 nan 0.000 0.457 12 A N 4.214 127.037 122.820 0.004 0.000 1.958 12 A HA -0.212 4.108 4.320 0.000 0.000 0.221 12 A C 1.445 179.018 177.584 -0.018 0.000 1.178 12 A CA 1.633 53.666 52.037 -0.006 0.000 0.642 12 A CB -0.249 18.747 19.000 -0.008 0.000 0.816 12 A HN 0.713 nan 8.150 nan 0.000 0.453 13 D N -1.233 119.154 120.400 -0.020 0.000 2.342 13 D HA 0.197 4.838 4.640 0.000 0.000 0.221 13 D C -0.011 176.267 176.300 -0.037 0.000 1.101 13 D CA 0.595 54.577 54.000 -0.029 0.000 0.837 13 D CB 0.369 41.154 40.800 -0.024 0.000 0.938 13 D HN 0.224 nan 8.370 nan 0.000 0.508 14 S N 0.996 116.673 115.700 -0.039 0.000 2.708 14 S HA 0.187 4.657 4.470 0.000 0.000 0.141 14 S C -1.247 173.318 174.600 -0.058 0.000 1.349 14 S CA -0.618 57.550 58.200 -0.053 0.000 1.206 14 S CB -0.200 62.970 63.200 -0.051 0.000 1.603 14 S HN 0.004 nan 8.310 nan 0.000 0.415 15 L N 3.095 124.282 121.223 -0.060 0.000 2.275 15 L HA 0.609 4.949 4.340 0.000 0.000 0.288 15 L C -0.227 176.587 176.870 -0.095 0.000 1.046 15 L CA -0.421 54.387 54.840 -0.054 0.000 0.805 15 L CB 0.784 42.821 42.059 -0.037 0.000 1.193 15 L HN 0.626 nan 8.230 nan 0.000 0.426 16 C N 5.765 124.999 119.300 -0.110 0.000 2.442 16 C HA 0.582 5.042 4.460 0.000 0.000 0.362 16 C C -0.055 174.837 174.990 -0.163 0.000 1.242 16 C CA -0.497 58.431 59.018 -0.151 0.000 1.741 16 C CB -0.689 26.943 27.740 -0.181 0.000 2.378 16 C HN 0.569 nan 8.230 nan 0.000 0.549 17 V N 7.402 127.194 119.914 -0.203 0.000 2.444 17 V HA 0.336 4.456 4.120 0.000 0.000 0.294 17 V C -0.057 175.840 176.094 -0.329 0.000 1.022 17 V CA -0.568 61.579 62.300 -0.255 0.000 0.850 17 V CB 1.590 33.291 31.823 -0.203 0.000 0.992 17 V HN 0.591 nan 8.190 nan 0.000 0.426 18 V N 6.104 125.705 119.914 -0.523 0.000 2.432 18 V HA 0.315 4.435 4.120 0.000 0.000 0.271 18 V C 0.291 176.160 176.094 -0.374 0.000 1.046 18 V CA -0.304 61.686 62.300 -0.516 0.000 0.945 18 V CB 1.168 32.495 31.823 -0.827 0.000 0.992 18 V HN 0.553 nan 8.190 nan 0.000 0.471 19 I N 4.813 125.272 120.570 -0.185 0.000 2.519 19 I HA 0.307 4.477 4.170 0.000 0.000 0.287 19 I C 1.098 177.224 176.117 0.016 0.000 1.047 19 I CA 0.305 61.573 61.300 -0.054 0.000 1.381 19 I CB 1.113 39.106 38.000 -0.011 0.000 1.417 19 I HN 0.757 nan 8.210 nan 0.000 0.540 20 E N 4.552 124.813 120.200 0.102 0.000 2.536 20 E HA 0.345 4.695 4.350 0.000 0.000 0.220 20 E C -0.352 176.302 176.600 0.090 0.000 0.876 20 E CA 0.234 56.714 56.400 0.133 0.000 1.190 20 E CB 1.411 31.254 29.700 0.239 0.000 1.191 20 E HN 0.444 nan 8.360 nan 0.000 0.557 21 I N 2.059 122.646 120.570 0.030 0.000 2.534 21 I HA 0.119 4.289 4.170 0.000 0.000 0.286 21 I C -0.362 175.728 176.117 -0.045 0.000 1.094 21 I CA -0.833 60.415 61.300 -0.088 0.000 1.055 21 I CB 2.047 39.737 38.000 -0.516 0.000 1.225 21 I HN -0.088 nan 8.210 nan 0.000 0.435 22 S N 5.176 120.875 115.700 -0.002 0.000 2.545 22 S HA 0.300 4.770 4.470 0.000 0.000 0.275 22 S C -0.037 174.559 174.600 -0.006 0.000 1.299 22 S CA -0.723 57.482 58.200 0.009 0.000 1.048 22 S CB 1.309 64.511 63.200 0.003 0.000 0.938 22 S HN 0.649 nan 8.310 nan 0.000 0.496 23 K N 2.167 122.531 120.400 -0.058 0.000 2.513 23 K HA -0.177 4.143 4.320 0.000 0.000 0.275 23 K C 0.126 176.638 176.600 -0.147 0.000 1.025 23 K CA 1.319 57.505 56.287 -0.168 0.000 1.125 23 K CB -0.434 31.858 32.500 -0.347 0.000 0.843 23 K HN 1.021 nan 8.250 nan 0.000 0.486 24 H N -0.525 118.588 119.070 0.072 0.000 4.059 24 H HA -0.191 4.365 4.556 0.000 0.000 0.139 24 H C -0.128 175.270 175.328 0.117 0.000 0.756 24 H CA 0.711 56.801 56.048 0.071 0.000 1.257 24 H CB -1.149 28.637 29.762 0.040 0.000 0.775 24 H HN 0.602 nan 8.280 nan 0.000 0.511 25 S N 1.461 117.309 115.700 0.247 0.000 2.549 25 S HA 0.067 4.537 4.470 0.000 0.000 0.279 25 S C 1.284 176.077 174.600 0.321 0.000 1.321 25 S CA 0.011 58.350 58.200 0.232 0.000 1.054 25 S CB 0.619 63.932 63.200 0.190 0.000 0.899 25 S HN 0.518 nan 8.310 nan 0.000 0.497 26 N N 4.919 123.775 118.700 0.259 0.000 2.280 26 N HA 0.070 4.810 4.740 0.000 0.000 0.192 26 N C -0.185 175.464 175.510 0.231 0.000 1.109 26 N CA -0.054 53.161 53.050 0.276 0.000 0.855 26 N CB -0.048 38.547 38.487 0.181 0.000 0.974 26 N HN 0.599 nan 8.380 nan 0.000 0.482 27 I N 1.465 122.135 120.570 0.167 0.000 2.312 27 I HA 0.127 4.297 4.170 0.000 0.000 0.290 27 I C 0.240 176.327 176.117 -0.051 0.000 1.008 27 I CA -0.672 60.622 61.300 -0.010 0.000 1.226 27 I CB 1.248 39.154 38.000 -0.155 0.000 1.371 27 I HN -0.047 nan 8.210 nan 0.000 0.468 28 K N 7.773 128.137 120.400 -0.060 0.000 2.231 28 K HA 0.258 4.578 4.320 0.000 0.000 0.275 28 K C -0.959 175.561 176.600 -0.133 0.000 1.105 28 K CA -0.336 55.920 56.287 -0.053 0.000 0.931 28 K CB 0.337 32.877 32.500 0.066 0.000 1.296 28 K HN 0.328 nan 8.250 nan 0.000 0.446 29 Y N 1.850 122.135 120.300 -0.024 0.000 2.282 29 Y HA 0.186 4.736 4.550 0.000 0.000 0.335 29 Y C 0.236 176.147 175.900 0.018 0.000 1.335 29 Y CA -0.124 57.981 58.100 0.008 0.000 1.529 29 Y CB 0.842 39.311 38.460 0.015 0.000 1.429 29 Y HN 0.538 nan 8.280 nan 0.000 0.563 30 E N 1.506 121.837 120.200 0.217 0.000 2.499 30 E HA 0.129 4.479 4.350 0.000 0.000 0.327 30 E C -1.739 174.949 176.600 0.147 0.000 0.929 30 E CA -0.490 56.002 56.400 0.153 0.000 0.788 30 E CB 0.814 30.563 29.700 0.082 0.000 1.452 30 E HN 0.509 nan 8.360 nan 0.000 0.387 31 L N 3.666 125.001 121.223 0.186 0.000 2.525 31 L HA 0.158 4.498 4.340 0.000 0.000 0.278 31 L C -0.433 176.499 176.870 0.104 0.000 1.218 31 L CA 1.153 56.092 54.840 0.165 0.000 0.878 31 L CB 0.567 42.775 42.059 0.248 0.000 1.127 31 L HN 0.676 nan 8.230 nan 0.000 0.492 32 D N 4.387 124.837 120.400 0.082 0.000 2.329 32 D HA 0.175 4.815 4.640 0.000 0.000 0.232 32 D C 0.924 177.258 176.300 0.055 0.000 1.088 32 D CA -0.523 53.508 54.000 0.051 0.000 0.835 32 D CB 1.114 41.940 40.800 0.043 0.000 1.078 32 D HN 0.407 nan 8.370 nan 0.000 0.495 33 K N 3.203 123.628 120.400 0.042 0.000 2.052 33 K HA -0.231 4.089 4.320 0.000 0.000 0.215 33 K C 1.334 177.965 176.600 0.051 0.000 1.053 33 K CA 1.601 57.920 56.287 0.054 0.000 0.934 33 K CB -0.326 32.196 32.500 0.037 0.000 0.717 33 K HN 0.490 nan 8.250 nan 0.000 0.450 34 E N 0.688 120.911 120.200 0.038 0.000 2.015 34 E HA -0.101 4.250 4.350 0.000 0.000 0.191 34 E C 2.172 178.792 176.600 0.035 0.000 0.991 34 E CA 1.737 58.157 56.400 0.033 0.000 0.802 34 E CB -0.474 29.241 29.700 0.025 0.000 0.759 34 E HN 0.424 nan 8.360 nan 0.000 0.447 35 S N -0.948 114.773 115.700 0.035 0.000 2.383 35 S HA -0.014 4.456 4.470 0.000 0.000 0.227 35 S C 1.776 176.399 174.600 0.039 0.000 1.026 35 S CA 1.177 59.398 58.200 0.034 0.000 0.981 35 S CB -0.377 62.844 63.200 0.035 0.000 0.818 35 S HN 0.440 nan 8.310 nan 0.000 0.472 36 G N 0.775 109.605 108.800 0.050 0.000 2.137 36 G HA2 0.020 3.980 3.960 0.000 0.000 0.237 36 G HA3 0.020 3.980 3.960 0.000 0.000 0.237 36 G C 0.064 174.997 174.900 0.054 0.000 1.002 36 G CA 0.128 45.262 45.100 0.056 0.000 0.702 36 G HN 1.369 nan 8.290 nan 0.000 0.515 37 A N -0.509 122.344 122.820 0.057 0.000 2.324 37 A HA 0.877 5.197 4.320 0.000 0.000 0.330 37 A C 0.372 178.004 177.584 0.080 0.000 1.165 37 A CA -0.588 51.484 52.037 0.058 0.000 0.813 37 A CB 1.241 20.272 19.000 0.051 0.000 1.197 37 A HN 0.748 nan 8.150 nan 0.000 0.484 41 D N 2.758 123.110 120.400 -0.080 0.000 2.162 41 D HA 0.142 4.782 4.640 0.000 0.000 0.203 41 D C 0.840 177.125 176.300 -0.026 0.000 0.967 41 D CA 1.325 55.306 54.000 -0.032 0.000 0.840 41 D CB 0.435 41.230 40.800 -0.009 0.000 0.972 41 D HN 0.622 nan 8.370 nan 0.000 0.482 42 R N -1.186 119.289 120.500 -0.042 0.000 3.197 42 R HA 0.222 4.562 4.340 0.000 0.000 0.261 42 R C -2.215 174.102 176.300 0.029 0.000 1.015 42 R CA -0.591 55.519 56.100 0.017 0.000 0.949 42 R CB 0.403 30.733 30.300 0.051 0.000 1.256 42 R HN -0.151 nan 8.270 nan 0.000 0.514 43 V N 4.710 124.668 119.914 0.074 0.000 2.472 43 V HA 0.359 4.479 4.120 0.000 0.000 0.290 43 V C 0.604 176.810 176.094 0.188 0.000 1.037 43 V CA -0.843 61.507 62.300 0.083 0.000 0.908 43 V CB 1.560 33.399 31.823 0.027 0.000 0.985 43 V HN 0.597 nan 8.190 nan 0.000 0.454 44 L N 5.244 126.571 121.223 0.174 0.000 2.660 44 L HA -0.025 4.316 4.340 0.000 0.000 0.272 44 L C 1.030 178.038 176.870 0.230 0.000 1.194 44 L CA 0.096 55.044 54.840 0.179 0.000 0.945 44 L CB -0.361 41.785 42.059 0.145 0.000 1.212 44 L HN 0.706 nan 8.230 nan 0.000 0.490 45 Y N 2.645 122.921 120.300 -0.040 0.000 2.256 45 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 45 Y C 1.782 177.665 175.900 -0.028 0.000 1.155 45 Y CA 0.505 58.582 58.100 -0.040 0.000 1.203 45 Y CB -0.537 37.886 38.460 -0.062 0.000 0.980 45 Y HN 0.626 nan 8.280 nan 0.000 0.530 46 G N -1.370 107.513 108.800 0.137 0.000 2.535 46 G HA2 0.473 4.433 3.960 0.000 0.000 0.303 46 G HA3 0.473 4.433 3.960 0.000 0.000 0.303 46 G C -0.376 174.568 174.900 0.072 0.000 1.237 46 G CA -0.244 44.901 45.100 0.075 0.000 0.986 46 G HN 0.230 nan 8.290 nan 0.000 0.494 47 A N -0.099 122.759 122.820 0.063 0.000 3.135 47 A HA 0.502 4.822 4.320 0.000 0.000 0.253 47 A C 0.584 178.220 177.584 0.086 0.000 1.638 47 A CA -0.082 51.995 52.037 0.066 0.000 1.295 47 A CB -0.539 18.493 19.000 0.052 0.000 1.106 47 A HN 0.578 nan 8.150 nan 0.000 0.648 48 Q N 0.525 120.391 119.800 0.109 0.000 3.017 48 Q HA 0.603 4.943 4.340 0.000 0.000 0.299 48 Q C -0.996 175.115 176.000 0.186 0.000 1.046 48 Q CA -1.179 54.721 55.803 0.161 0.000 0.821 48 Q CB 1.700 30.554 28.738 0.193 0.000 1.481 48 Q HN 0.712 nan 8.270 nan 0.000 0.494 49 N N -0.687 118.154 118.700 0.235 0.000 2.928 49 N HA 0.105 4.845 4.740 0.000 0.000 0.247 49 N C -1.692 173.813 175.510 -0.007 0.000 1.141 49 N CA -0.556 52.611 53.050 0.195 0.000 0.977 49 N CB 0.291 38.886 38.487 0.180 0.000 1.663 49 N HN 0.424 nan 8.380 nan 0.000 0.509 50 Y N 0.980 121.204 120.300 -0.127 0.000 2.895 50 Y HA 0.059 4.609 4.550 0.000 0.000 0.334 50 Y C -1.062 174.589 175.900 -0.415 0.000 1.261 50 Y CA -0.150 57.631 58.100 -0.532 0.000 1.560 50 Y CB 0.234 38.569 38.460 -0.207 0.000 1.253 50 Y HN 0.488 nan 8.280 nan 0.000 0.582 51 P HA 0.110 nan 4.420 nan 0.000 0.241 51 P C -0.574 176.671 177.300 -0.092 0.000 1.191 51 P CA 1.072 64.049 63.100 -0.206 0.000 0.771 51 P CB 0.598 32.159 31.700 -0.230 0.000 0.929 52 A N -1.377 121.420 122.820 -0.037 0.000 2.567 52 A HA 0.338 4.658 4.320 0.000 0.000 0.291 52 A C -1.193 176.436 177.584 0.074 0.000 1.048 52 A CA -0.804 51.231 52.037 -0.003 0.000 0.661 52 A CB 0.233 19.253 19.000 0.033 0.000 1.288 52 A HN -0.220 nan 8.150 nan 0.000 0.424 53 N N 0.680 119.421 118.700 0.069 0.000 2.357 53 N HA 0.127 4.867 4.740 0.000 0.000 0.257 53 N C -0.975 174.632 175.510 0.162 0.000 1.250 53 N CA 1.084 54.204 53.050 0.117 0.000 0.862 53 N CB 0.296 38.907 38.487 0.207 0.000 1.066 53 N HN 0.635 nan 8.380 nan 0.000 0.468 54 Y N 0.284 120.581 120.300 -0.006 0.000 2.468 54 Y HA 0.595 5.145 4.550 0.000 0.000 0.342 54 Y C 0.483 176.394 175.900 0.019 0.000 1.021 54 Y CA -0.455 57.664 58.100 0.033 0.000 1.079 54 Y CB 1.400 39.865 38.460 0.008 0.000 1.226 54 Y HN 0.570 nan 8.280 nan 0.000 0.460 55 G N 3.148 112.089 108.800 0.235 0.000 2.694 55 G HA2 0.477 4.437 3.960 0.000 0.000 0.246 55 G HA3 0.477 4.437 3.960 0.000 0.000 0.246 55 G C -1.851 173.173 174.900 0.206 0.000 1.205 55 G CA -0.339 44.889 45.100 0.212 0.000 0.891 55 G HN 0.847 nan 8.290 nan 0.000 0.515 56 F N -1.517 118.457 119.950 0.039 0.000 2.741 56 F HA 0.772 5.299 4.527 0.000 0.000 0.313 56 F C -1.270 174.525 175.800 -0.007 0.000 1.153 56 F CA -1.504 56.505 58.000 0.015 0.000 0.931 56 F CB 1.343 40.389 39.000 0.076 0.000 1.335 56 F HN 0.424 nan 8.300 nan 0.000 0.460 57 V N 2.775 122.827 119.914 0.229 0.000 2.383 57 V HA 0.428 4.548 4.120 0.000 0.000 0.275 57 V C -2.175 174.084 176.094 0.274 0.000 1.036 57 V CA -1.869 60.493 62.300 0.103 0.000 0.889 57 V CB 1.009 32.876 31.823 0.074 0.000 0.985 57 V HN 0.606 nan 8.190 nan 0.000 0.459 58 P HA 0.074 nan 4.420 nan 0.000 0.269 58 P C 0.282 177.619 177.300 0.062 0.000 1.217 58 P CA 0.100 63.318 63.100 0.197 0.000 0.783 58 P CB 0.071 31.794 31.700 0.039 0.000 0.898 59 N N -2.267 116.348 118.700 -0.142 0.000 2.708 59 N HA -0.197 4.544 4.740 0.000 0.000 0.251 59 N C -0.414 174.439 175.510 -1.095 0.000 1.017 59 N CA 0.737 53.232 53.050 -0.924 0.000 0.742 59 N CB -1.060 37.027 38.487 -0.667 0.000 0.943 59 N HN 0.452 nan 8.380 nan 0.000 0.539 60 T N -0.093 114.229 114.554 -0.387 0.000 2.909 60 T HA 0.643 4.993 4.350 0.000 0.000 0.299 60 T C -1.687 173.089 174.700 0.127 0.000 1.073 60 T CA -0.785 61.240 62.100 -0.125 0.000 0.999 60 T CB 1.542 70.348 68.868 -0.104 0.000 1.098 60 T HN 0.154 nan 8.240 nan 0.000 0.477 61 L N 3.987 125.307 121.223 0.163 0.000 2.376 61 L HA 0.890 5.230 4.340 0.000 0.000 0.275 61 L C 0.006 176.911 176.870 0.058 0.000 0.987 61 L CA 0.056 54.973 54.840 0.128 0.000 0.828 61 L CB 1.346 43.489 42.059 0.141 0.000 1.249 61 L HN 0.855 nan 8.230 nan 0.000 0.409 62 G N 1.484 110.306 108.800 0.036 0.000 2.735 62 G HA2 0.458 4.418 3.960 0.000 0.000 0.301 62 G HA3 0.458 4.418 3.960 0.000 0.000 0.301 62 G C -0.667 174.240 174.900 0.012 0.000 1.279 62 G CA -0.266 44.845 45.100 0.018 0.000 1.019 62 G HN 0.747 nan 8.290 nan 0.000 0.497 63 S N 0.252 115.955 115.700 0.005 0.000 3.944 63 S HA 0.245 4.715 4.470 0.000 0.000 0.215 63 S C 0.041 174.640 174.600 -0.002 0.000 1.220 63 S CA 0.385 58.586 58.200 0.001 0.000 0.950 63 S CB -0.227 62.972 63.200 -0.001 0.000 1.615 63 S HN 0.786 nan 8.310 nan 0.000 0.466 64 D N -0.462 119.938 120.400 -0.001 0.000 2.901 64 D HA 0.010 4.650 4.640 0.000 0.000 0.392 64 D C 0.970 177.266 176.300 -0.007 0.000 1.336 64 D CA 0.152 54.149 54.000 -0.005 0.000 0.983 64 D CB -1.039 39.763 40.800 0.003 0.000 1.715 64 D HN 0.848 nan 8.370 nan 0.000 0.357 65 G N 0.709 109.506 108.800 -0.005 0.000 2.196 65 G HA2 -0.264 3.696 3.960 0.000 0.000 0.268 65 G HA3 -0.264 3.696 3.960 0.000 0.000 0.268 65 G C -0.243 174.649 174.900 -0.014 0.000 0.975 65 G CA 1.121 46.215 45.100 -0.009 0.000 0.648 65 G HN 0.535 nan 8.290 nan 0.000 0.538 66 D N 0.339 120.730 120.400 -0.015 0.000 2.419 66 D HA 0.510 5.150 4.640 0.000 0.000 0.234 66 D C -2.601 173.688 176.300 -0.019 0.000 1.014 66 D CA -1.553 52.421 54.000 -0.043 0.000 0.919 66 D CB 1.668 42.434 40.800 -0.056 0.000 1.366 66 D HN -0.019 nan 8.370 nan 0.000 0.490 67 P HA -0.059 nan 4.420 nan 0.000 0.270 67 P C -0.125 177.215 177.300 0.067 0.000 1.227 67 P CA -0.410 62.711 63.100 0.035 0.000 0.788 67 P CB 0.535 32.276 31.700 0.068 0.000 0.926 68 V N 2.708 122.667 119.914 0.075 0.000 2.450 68 V HA -0.002 4.118 4.120 0.000 0.000 0.281 68 V C 0.019 176.164 176.094 0.085 0.000 1.019 68 V CA 0.185 62.518 62.300 0.055 0.000 1.062 68 V CB -0.769 31.062 31.823 0.015 0.000 0.979 68 V HN 0.411 nan 8.190 nan 0.000 0.477 69 D N 5.412 125.853 120.400 0.068 0.000 2.378 69 D HA 0.524 5.164 4.640 0.000 0.000 0.238 69 D C 0.044 176.247 176.300 -0.162 0.000 1.180 69 D CA 0.881 54.889 54.000 0.013 0.000 0.895 69 D CB 1.638 42.471 40.800 0.055 0.000 1.192 69 D HN 0.965 nan 8.370 nan 0.000 0.438 70 A N 1.076 123.691 122.820 -0.342 0.000 2.594 70 A HA 0.622 4.942 4.320 0.000 0.000 0.295 70 A C -1.295 176.076 177.584 -0.355 0.000 1.071 70 A CA -0.696 51.167 52.037 -0.290 0.000 0.685 70 A CB 1.260 20.171 19.000 -0.148 0.000 1.285 70 A HN 0.436 nan 8.150 nan 0.000 0.405 71 L N 0.891 121.997 121.223 -0.196 0.000 2.346 71 L HA 0.662 5.002 4.340 0.000 0.000 0.274 71 L C -0.850 175.998 176.870 -0.036 0.000 1.007 71 L CA -1.036 53.754 54.840 -0.082 0.000 0.818 71 L CB 2.135 44.192 42.059 -0.004 0.000 1.284 71 L HN 0.427 nan 8.230 nan 0.000 0.424 72 V N 3.780 123.701 119.914 0.011 0.000 2.271 72 V HA 0.194 4.314 4.120 0.000 0.000 0.259 72 V C -0.044 176.097 176.094 0.079 0.000 1.030 72 V CA -0.595 61.720 62.300 0.026 0.000 0.957 72 V CB 0.745 32.575 31.823 0.011 0.000 1.186 72 V HN 0.450 nan 8.190 nan 0.000 0.471 73 L N 3.462 124.710 121.223 0.042 0.000 2.601 73 L HA 0.360 4.700 4.340 0.000 0.000 0.277 73 L C 0.710 177.636 176.870 0.093 0.000 1.219 73 L CA 1.354 56.217 54.840 0.037 0.000 0.915 73 L CB -0.060 41.986 42.059 -0.021 0.000 1.160 73 L HN 0.866 nan 8.230 nan 0.000 0.494 74 S N 0.057 115.816 115.700 0.098 0.000 2.615 74 S HA 0.419 4.889 4.470 0.000 0.000 0.268 74 S C -0.046 174.591 174.600 0.062 0.000 1.146 74 S CA -0.808 57.478 58.200 0.144 0.000 0.818 74 S CB 0.978 64.285 63.200 0.179 0.000 1.111 74 S HN 0.463 nan 8.310 nan 0.000 0.465 75 D N 0.353 120.790 120.400 0.061 0.000 2.347 75 D HA 0.171 4.811 4.640 0.000 0.000 0.213 75 D C 1.036 177.285 176.300 -0.086 0.000 0.985 75 D CA 1.215 55.227 54.000 0.021 0.000 0.879 75 D CB 0.195 41.021 40.800 0.042 0.000 0.919 75 D HN 0.656 nan 8.370 nan 0.000 0.526 76 V N -2.527 117.264 119.914 -0.206 0.000 3.177 76 V HA 0.864 4.984 4.120 0.000 0.000 0.319 76 V C -0.472 175.314 176.094 -0.514 0.000 1.125 76 V CA -1.416 60.679 62.300 -0.342 0.000 1.029 76 V CB 1.755 33.324 31.823 -0.422 0.000 1.119 76 V HN -0.092 nan 8.190 nan 0.000 0.452 77 A N 1.525 124.069 122.820 -0.460 0.000 2.287 77 A HA 0.813 5.133 4.320 0.000 0.000 0.317 77 A C -0.827 176.506 177.584 -0.418 0.000 1.220 77 A CA -0.462 51.349 52.037 -0.376 0.000 0.835 77 A CB 0.171 19.069 19.000 -0.170 0.000 1.180 77 A HN 0.726 nan 8.150 nan 0.000 0.500 78 F N 1.352 121.276 119.950 -0.044 0.000 2.410 78 F HA 0.253 4.780 4.527 0.000 0.000 0.348 78 F C 1.236 177.003 175.800 -0.056 0.000 1.106 78 F CA -0.008 57.963 58.000 -0.047 0.000 1.163 78 F CB 1.105 40.074 39.000 -0.052 0.000 1.129 78 F HN 0.641 nan 8.300 nan 0.000 0.516 79 Q N 2.785 122.646 119.800 0.101 0.000 2.339 79 Q HA 0.109 4.449 4.340 0.000 0.000 0.308 79 Q C 0.012 176.002 176.000 -0.015 0.000 1.097 79 Q CA -0.505 55.306 55.803 0.014 0.000 1.007 79 Q CB 0.502 29.239 28.738 -0.002 0.000 1.051 79 Q HN 0.822 nan 8.270 nan 0.000 0.381 80 A N 3.623 126.392 122.820 -0.085 0.000 2.580 80 A HA 0.281 4.601 4.320 0.000 0.000 0.244 80 A C 1.256 178.762 177.584 -0.130 0.000 1.045 80 A CA 0.913 52.866 52.037 -0.139 0.000 0.761 80 A CB -0.409 18.374 19.000 -0.362 0.000 0.962 80 A HN 1.210 nan 8.150 nan 0.000 0.512 81 G N 1.469 110.225 108.800 -0.074 0.000 2.259 81 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 81 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 81 G C 0.684 175.553 174.900 -0.051 0.000 1.001 81 G CA 0.623 45.690 45.100 -0.055 0.000 0.627 81 G HN 2.061 nan 8.290 nan 0.000 0.501 82 S N -0.356 115.317 115.700 -0.046 0.000 2.608 82 S HA 0.709 5.179 4.470 0.000 0.000 0.261 82 S C 0.141 174.678 174.600 -0.105 0.000 1.314 82 S CA 0.090 58.258 58.200 -0.053 0.000 0.992 82 S CB 2.264 65.458 63.200 -0.010 0.000 0.935 82 S HN 1.140 nan 8.310 nan 0.000 0.564 83 V N 0.487 120.322 119.914 -0.133 0.000 2.769 83 V HA 0.830 4.950 4.120 0.000 0.000 0.312 83 V C -0.440 175.513 176.094 -0.235 0.000 1.061 83 V CA -0.703 61.487 62.300 -0.183 0.000 0.931 83 V CB 1.625 33.355 31.823 -0.154 0.000 1.010 83 V HN 0.856 nan 8.190 nan 0.000 0.433 84 V N 3.695 123.439 119.914 -0.284 0.000 2.932 84 V HA 0.538 4.658 4.120 0.000 0.000 0.307 84 V C -0.872 175.066 176.094 -0.261 0.000 1.147 84 V CA -0.759 61.334 62.300 -0.344 0.000 0.951 84 V CB 2.391 33.847 31.823 -0.611 0.000 1.031 84 V HN 0.908 nan 8.190 nan 0.000 0.426 85 K N 4.259 124.529 120.400 -0.217 0.000 2.248 85 K HA 0.777 5.097 4.320 0.000 0.000 0.281 85 K C -0.164 176.348 176.600 -0.147 0.000 1.054 85 K CA 0.118 56.309 56.287 -0.160 0.000 0.903 85 K CB 1.628 34.053 32.500 -0.126 0.000 1.077 85 K HN 0.889 nan 8.250 nan 0.000 0.474 86 A N 3.446 126.192 122.820 -0.124 0.000 2.414 86 A HA 0.740 5.060 4.320 0.000 0.000 0.278 86 A C -1.046 176.494 177.584 -0.072 0.000 1.228 86 A CA -0.953 51.024 52.037 -0.099 0.000 0.857 86 A CB 1.120 20.059 19.000 -0.102 0.000 1.389 86 A HN 0.853 nan 8.150 nan 0.000 0.452 87 R N 0.041 120.505 120.500 -0.060 0.000 2.574 87 R HA 0.638 4.978 4.340 0.000 0.000 0.288 87 R C -1.720 174.555 176.300 -0.043 0.000 1.004 87 R CA -0.660 55.412 56.100 -0.047 0.000 0.895 87 R CB 0.883 31.157 30.300 -0.044 0.000 1.191 87 R HN 0.483 nan 8.270 nan 0.000 0.444 88 L N 3.267 124.470 121.223 -0.035 0.000 2.462 88 L HA 0.070 4.410 4.340 0.000 0.000 0.272 88 L C 0.785 177.638 176.870 -0.029 0.000 1.166 88 L CA -0.185 54.637 54.840 -0.030 0.000 0.880 88 L CB 1.429 43.474 42.059 -0.023 0.000 1.142 88 L HN 0.654 nan 8.230 nan 0.000 0.473 89 V N 2.754 122.649 119.914 -0.031 0.000 3.556 89 V HA 0.519 4.639 4.120 0.000 0.000 0.287 89 V C 0.665 176.747 176.094 -0.021 0.000 1.422 89 V CA 0.990 63.270 62.300 -0.033 0.000 1.038 89 V CB 0.600 32.392 31.823 -0.051 0.000 0.850 89 V HN 0.999 nan 8.190 nan 0.000 0.437 90 G N -0.577 108.219 108.800 -0.007 0.000 2.367 90 G HA2 0.434 4.394 3.960 0.000 0.000 0.272 90 G HA3 0.434 4.394 3.960 0.000 0.000 0.272 90 G C -1.520 173.400 174.900 0.033 0.000 1.271 90 G CA 0.336 45.448 45.100 0.020 0.000 0.893 90 G HN 0.955 nan 8.290 nan 0.000 0.485 91 V N -0.717 119.246 119.914 0.081 0.000 2.971 91 V HA 0.591 4.711 4.120 0.000 0.000 0.281 91 V C -1.957 174.173 176.094 0.061 0.000 1.470 91 V CA -0.583 61.746 62.300 0.048 0.000 0.966 91 V CB 1.736 33.557 31.823 -0.005 0.000 1.156 91 V HN 1.665 nan 8.190 nan 0.000 0.441 92 L N 6.682 127.873 121.223 -0.054 0.000 2.264 92 L HA 0.583 4.923 4.340 0.000 0.000 0.287 92 L C 0.168 176.863 176.870 -0.292 0.000 1.039 92 L CA 0.465 55.111 54.840 -0.324 0.000 0.829 92 L CB 0.754 42.493 42.059 -0.532 0.000 1.211 92 L HN 0.845 nan 8.230 nan 0.000 0.427 96 D N 0.475 120.633 120.400 -0.404 0.000 2.758 96 D HA 0.185 4.825 4.640 0.000 0.000 0.279 96 D C 0.765 176.017 176.300 -1.747 0.000 1.111 96 D CA -0.182 53.161 54.000 -1.095 0.000 1.109 96 D CB 0.318 40.753 40.800 -0.608 0.000 1.428 96 D HN 0.562 nan 8.370 nan 0.000 0.586 97 E N -0.282 118.599 120.200 -2.199 0.000 2.208 97 E HA -0.265 4.085 4.350 0.000 0.000 0.202 97 E C 1.533 177.942 176.600 -0.317 0.000 1.014 97 E CA 1.972 57.758 56.400 -1.023 0.000 0.819 97 E CB -0.409 28.970 29.700 -0.536 0.000 0.735 97 E HN 0.218 nan 8.360 nan 0.000 0.469 98 S N -0.489 115.011 115.700 -0.333 0.000 2.377 98 S HA 0.258 4.728 4.470 0.000 0.000 0.223 98 S C 0.722 175.269 174.600 -0.089 0.000 1.030 98 S CA 0.754 58.866 58.200 -0.146 0.000 0.970 98 S CB 0.187 63.312 63.200 -0.124 0.000 0.830 98 S HN 0.643 nan 8.310 nan 0.000 0.473 102 E N 1.707 121.883 120.200 -0.039 0.000 2.408 102 E HA 0.351 4.702 4.350 0.000 0.000 0.259 102 E C -0.077 176.470 176.600 -0.090 0.000 1.110 102 E CA -0.093 56.263 56.400 -0.073 0.000 0.929 102 E CB 0.781 30.447 29.700 -0.057 0.000 0.971 102 E HN 0.056 nan 8.360 nan 0.000 0.438 103 K N 2.216 122.526 120.400 -0.149 0.000 2.616 103 K HA 0.287 4.607 4.320 0.000 0.000 0.241 103 K C -0.661 175.849 176.600 -0.150 0.000 0.961 103 K CA -0.342 55.830 56.287 -0.191 0.000 0.942 103 K CB 0.932 33.225 32.500 -0.345 0.000 1.153 103 K HN 0.455 nan 8.250 nan 0.000 0.452 104 L N 3.454 124.608 121.223 -0.115 0.000 2.514 104 L HA 0.113 4.453 4.340 0.000 0.000 0.280 104 L C 0.402 177.230 176.870 -0.071 0.000 1.223 104 L CA 0.081 54.876 54.840 -0.075 0.000 0.864 104 L CB 0.136 42.156 42.059 -0.066 0.000 1.118 104 L HN 0.280 nan 8.230 nan 0.000 0.494 105 I N 2.574 123.127 120.570 -0.028 0.000 2.377 105 I HA 0.683 4.853 4.170 0.000 0.000 0.293 105 I C 0.287 176.385 176.117 -0.031 0.000 0.987 105 I CA -0.176 61.116 61.300 -0.014 0.000 1.185 105 I CB 1.163 39.182 38.000 0.031 0.000 1.341 105 I HN 0.713 nan 8.210 nan 0.000 0.455 106 A N 6.625 129.422 122.820 -0.038 0.000 2.599 106 A HA 0.867 5.187 4.320 0.000 0.000 0.290 106 A C -1.815 175.748 177.584 -0.035 0.000 1.101 106 A CA -0.506 51.505 52.037 -0.044 0.000 0.674 106 A CB 1.883 20.851 19.000 -0.053 0.000 1.277 106 A HN 0.429 nan 8.150 nan 0.000 0.419 107 L N -0.165 121.035 121.223 -0.039 0.000 2.309 107 L HA 0.647 4.987 4.340 0.000 0.000 0.261 107 L C -2.643 174.205 176.870 -0.036 0.000 1.021 107 L CA -1.893 52.936 54.840 -0.018 0.000 0.823 107 L CB 1.215 43.260 42.059 -0.023 0.000 1.366 107 L HN 0.401 nan 8.230 nan 0.000 0.423 108 P HA 0.260 nan 4.420 nan 0.000 0.277 108 P C -0.141 177.126 177.300 -0.054 0.000 1.240 108 P CA -0.610 62.448 63.100 -0.070 0.000 0.798 108 P CB 0.597 32.263 31.700 -0.057 0.000 0.979 109 I N 2.692 123.219 120.570 -0.072 0.000 2.826 109 I HA -0.149 4.021 4.170 0.000 0.000 0.295 109 I C 1.615 177.708 176.117 -0.040 0.000 1.213 109 I CA 1.028 62.294 61.300 -0.056 0.000 1.436 109 I CB -0.293 37.670 38.000 -0.062 0.000 1.348 109 I HN 0.404 nan 8.210 nan 0.000 0.570 110 D N 5.159 125.538 120.400 -0.035 0.000 2.172 110 D HA -0.263 4.378 4.640 0.000 0.000 0.196 110 D C 1.922 178.209 176.300 -0.022 0.000 0.999 110 D CA 1.527 55.511 54.000 -0.028 0.000 0.856 110 D CB -0.016 40.769 40.800 -0.024 0.000 0.934 110 D HN 0.625 nan 8.370 nan 0.000 0.453 111 K N 0.771 121.157 120.400 -0.025 0.000 2.113 111 K HA -0.176 4.144 4.320 0.000 0.000 0.208 111 K C 2.182 178.771 176.600 -0.018 0.000 1.047 111 K CA 1.093 57.367 56.287 -0.022 0.000 0.928 111 K CB -0.130 32.354 32.500 -0.027 0.000 0.716 111 K HN 0.152 nan 8.250 nan 0.000 0.446 112 I N -0.118 120.439 120.570 -0.021 0.000 2.277 112 I HA -0.103 4.067 4.170 0.000 0.000 0.243 112 I C 0.278 176.405 176.117 0.017 0.000 1.094 112 I CA 0.853 62.148 61.300 -0.007 0.000 1.393 112 I CB 0.082 38.065 38.000 -0.029 0.000 1.078 112 I HN 0.249 nan 8.210 nan 0.000 0.417 113 D N 0.422 120.829 120.400 0.011 0.000 2.319 113 D HA 0.138 4.778 4.640 0.000 0.000 0.237 113 D C -2.149 174.136 176.300 -0.025 0.000 1.353 113 D CA -1.472 52.532 54.000 0.008 0.000 0.992 113 D CB 1.372 42.203 40.800 0.053 0.000 1.368 113 D HN -0.091 nan 8.370 nan 0.000 0.564 114 P HA 0.000 nan 4.420 nan 0.000 0.249 114 P C 0.906 178.169 177.300 -0.060 0.000 1.241 114 P CA 0.154 63.232 63.100 -0.036 0.000 0.781 114 P CB 0.328 32.019 31.700 -0.015 0.000 1.088 115 T N -0.074 114.402 114.554 -0.131 0.000 2.653 115 T HA -0.166 4.185 4.350 0.000 0.000 0.268 115 T C 1.010 175.555 174.700 -0.257 0.000 1.035 115 T CA 1.554 63.503 62.100 -0.252 0.000 1.154 115 T CB -0.703 67.871 68.868 -0.489 0.000 0.862 115 T HN 0.399 nan 8.240 nan 0.000 0.441 116 H N 0.506 119.522 119.070 -0.089 0.000 2.481 116 H HA 0.410 4.966 4.556 0.000 0.000 0.273 116 H C 1.789 176.715 175.328 -0.670 0.000 1.145 116 H CA 0.094 55.828 56.048 -0.524 0.000 0.964 116 H CB -0.148 29.364 29.762 -0.417 0.000 1.722 116 H HN 0.414 nan 8.280 nan 0.000 0.573 117 S N 0.573 116.134 115.700 -0.233 0.000 2.370 117 S HA -0.272 4.199 4.470 0.000 0.000 0.226 117 S C 2.055 176.551 174.600 -0.173 0.000 1.033 117 S CA 1.459 59.577 58.200 -0.136 0.000 1.011 117 S CB -0.958 62.236 63.200 -0.011 0.000 0.852 117 S HN 0.641 nan 8.310 nan 0.000 0.457 118 Y N 2.112 122.440 120.300 0.047 0.000 2.298 118 Y HA 0.135 4.685 4.550 -0.000 0.000 0.287 118 Y C 0.908 176.823 175.900 0.025 0.000 1.164 118 Y CA -0.001 58.119 58.100 0.033 0.000 1.229 118 Y CB -1.359 37.123 38.460 0.036 0.000 0.977 118 Y HN 0.096 nan 8.280 nan 0.000 0.538 119 V N 4.004 123.664 119.914 -0.425 0.000 2.341 119 V HA -0.003 4.117 4.120 0.000 0.000 0.248 119 V C 0.831 176.864 176.094 -0.102 0.000 1.107 119 V CA -0.114 62.076 62.300 -0.184 0.000 1.069 119 V CB 0.187 31.839 31.823 -0.284 0.000 1.177 119 V HN 0.339 nan 8.190 nan 0.000 0.492 120 K N 1.645 122.029 120.400 -0.027 0.000 2.262 120 K HA 0.198 4.518 4.320 0.000 0.000 0.200 120 K C 0.498 177.085 176.600 -0.022 0.000 1.049 120 K CA 0.446 56.721 56.287 -0.021 0.000 0.979 120 K CB 0.338 32.840 32.500 0.004 0.000 0.773 120 K HN 0.628 nan 8.250 nan 0.000 0.474 121 D N -1.064 119.324 120.400 -0.019 0.000 2.609 121 D HA 0.091 4.731 4.640 0.000 0.000 0.239 121 D C 0.692 176.974 176.300 -0.031 0.000 1.229 121 D CA -0.593 53.395 54.000 -0.020 0.000 0.808 121 D CB 1.656 42.452 40.800 -0.007 0.000 1.448 121 D HN -0.239 nan 8.370 nan 0.000 0.433 122 I N 1.833 122.382 120.570 -0.036 0.000 2.231 122 I HA -0.325 3.845 4.170 0.000 0.000 0.251 122 I C 1.850 177.920 176.117 -0.078 0.000 1.076 122 I CA 2.091 63.351 61.300 -0.065 0.000 1.347 122 I CB -0.184 37.795 38.000 -0.036 0.000 1.038 122 I HN 0.496 nan 8.210 nan 0.000 0.429 123 D N -0.973 119.404 120.400 -0.038 0.000 2.310 123 D HA -0.189 4.451 4.640 0.000 0.000 0.212 123 D C 1.010 177.298 176.300 -0.021 0.000 0.965 123 D CA 0.991 54.974 54.000 -0.029 0.000 0.879 123 D CB -0.705 40.091 40.800 -0.006 0.000 0.921 123 D HN 0.407 nan 8.370 nan 0.000 0.510 124 D N 0.450 120.843 120.400 -0.013 0.000 2.324 124 D HA 0.124 4.764 4.640 0.000 0.000 0.235 124 D C 0.424 176.733 176.300 0.016 0.000 1.095 124 D CA 0.033 54.050 54.000 0.028 0.000 0.871 124 D CB 0.514 41.349 40.800 0.058 0.000 0.906 124 D HN 0.337 nan 8.370 nan 0.000 0.522 125 L N 1.023 122.216 121.223 -0.049 0.000 2.309 125 L HA 0.179 4.519 4.340 0.000 0.000 0.282 125 L C 0.911 177.745 176.870 -0.059 0.000 1.036 125 L CA -0.779 54.013 54.840 -0.080 0.000 0.806 125 L CB 1.632 43.591 42.059 -0.166 0.000 1.220 125 L HN -0.104 nan 8.230 nan 0.000 0.429 126 S N 1.692 117.374 115.700 -0.031 0.000 2.566 126 S HA -0.033 4.437 4.470 0.000 0.000 0.280 126 S C 0.979 175.575 174.600 -0.008 0.000 1.343 126 S CA -0.202 57.998 58.200 0.001 0.000 1.036 126 S CB 0.920 64.141 63.200 0.035 0.000 0.866 126 S HN 0.801 nan 8.310 nan 0.000 0.526 127 K N 1.043 121.455 120.400 0.021 0.000 2.009 127 K HA -0.273 4.047 4.320 0.000 0.000 0.210 127 K C 2.000 178.637 176.600 0.061 0.000 1.049 127 K CA 1.969 58.272 56.287 0.026 0.000 0.929 127 K CB -0.654 31.875 32.500 0.049 0.000 0.714 127 K HN 0.869 nan 8.250 nan 0.000 0.440 128 H N 0.529 119.593 119.070 -0.009 0.000 2.289 128 H HA -0.143 4.413 4.556 0.000 0.000 0.294 128 H C 1.795 177.125 175.328 0.004 0.000 1.095 128 H CA 2.698 58.748 56.048 0.003 0.000 1.256 128 H CB -0.685 29.078 29.762 0.001 0.000 1.359 128 H HN 0.295 nan 8.280 nan 0.000 0.487 129 T N 0.854 115.417 114.554 0.015 0.000 2.597 129 T HA -0.212 4.138 4.350 0.000 0.000 0.267 129 T C 2.301 176.948 174.700 -0.089 0.000 1.053 129 T CA 1.947 64.011 62.100 -0.060 0.000 1.165 129 T CB -0.530 68.295 68.868 -0.071 0.000 0.863 129 T HN 0.262 nan 8.240 nan 0.000 0.427 130 L N 0.800 121.938 121.223 -0.141 0.000 2.131 130 L HA -0.119 4.221 4.340 0.000 0.000 0.210 130 L C 2.487 179.410 176.870 0.089 0.000 1.092 130 L CA 1.118 55.827 54.840 -0.219 0.000 0.759 130 L CB -0.710 41.085 42.059 -0.439 0.000 0.903 130 L HN 0.248 nan 8.230 nan 0.000 0.435 131 D N 0.353 120.783 120.400 0.049 0.000 2.084 131 D HA -0.189 4.452 4.640 0.000 0.000 0.196 131 D C 2.082 178.444 176.300 0.103 0.000 0.985 131 D CA 1.113 55.171 54.000 0.098 0.000 0.826 131 D CB -0.119 40.703 40.800 0.037 0.000 0.978 131 D HN 0.218 nan 8.370 nan 0.000 0.456 132 K N 0.627 120.993 120.400 -0.056 0.000 2.063 132 K HA -0.135 4.185 4.320 0.000 0.000 0.208 132 K C 2.302 179.016 176.600 0.190 0.000 1.048 132 K CA 0.848 57.123 56.287 -0.020 0.000 0.928 132 K CB -0.124 32.270 32.500 -0.176 0.000 0.713 132 K HN 0.103 nan 8.250 nan 0.000 0.442 133 I N 0.713 121.415 120.570 0.219 0.000 2.202 133 I HA -0.264 3.906 4.170 0.000 0.000 0.242 133 I C 2.585 179.035 176.117 0.556 0.000 1.091 133 I CA 1.137 62.668 61.300 0.386 0.000 1.368 133 I CB -0.262 37.966 38.000 0.381 0.000 1.058 133 I HN 0.180 nan 8.210 nan 0.000 0.410 134 K N 0.428 121.117 120.400 0.483 0.000 1.991 134 K HA -0.292 4.028 4.320 0.000 0.000 0.212 134 K C 2.498 179.293 176.600 0.326 0.000 1.049 134 K CA 1.748 58.241 56.287 0.343 0.000 0.932 134 K CB -0.371 32.311 32.500 0.303 0.000 0.717 134 K HN 0.369 nan 8.250 nan 0.000 0.441 135 H N 0.129 119.328 119.070 0.214 0.000 2.353 135 H HA -0.210 4.346 4.556 0.000 0.000 0.298 135 H C 1.991 177.416 175.328 0.162 0.000 1.103 135 H CA 2.070 58.212 56.048 0.158 0.000 1.293 135 H CB -0.451 29.382 29.762 0.119 0.000 1.372 135 H HN 0.293 nan 8.280 nan 0.000 0.501 136 F N 0.954 121.030 119.950 0.209 0.000 2.011 136 F HA -0.265 4.262 4.527 0.000 0.000 0.296 136 F C 2.295 177.991 175.800 -0.172 0.000 1.144 136 F CA 2.127 60.123 58.000 -0.007 0.000 1.185 136 F CB -1.234 37.689 39.000 -0.128 0.000 0.961 136 F HN 0.066 nan 8.300 nan 0.000 0.485 137 F N 0.964 120.869 119.950 -0.074 0.000 2.192 137 F HA -0.228 4.299 4.527 0.000 0.000 0.301 137 F C 2.381 178.187 175.800 0.010 0.000 1.079 137 F CA 1.820 59.684 58.000 -0.227 0.000 1.303 137 F CB -0.896 38.085 39.000 -0.031 0.000 1.024 137 F HN 0.307 nan 8.300 nan 0.000 0.494 138 E N -0.434 119.828 120.200 0.103 0.000 2.403 138 E HA 0.029 4.379 4.350 0.000 0.000 0.187 138 E C 0.770 177.309 176.600 -0.102 0.000 1.073 138 E CA 0.945 57.365 56.400 0.035 0.000 0.888 138 E CB -0.424 29.292 29.700 0.028 0.000 1.035 138 E HN 0.446 nan 8.360 nan 0.000 0.471 139 T N -3.570 110.876 114.554 -0.181 0.000 3.147 139 T HA -0.046 4.304 4.350 0.000 0.000 0.275 139 T C 1.210 175.768 174.700 -0.237 0.000 0.879 139 T CA -0.102 61.853 62.100 -0.241 0.000 0.863 139 T CB -1.193 67.436 68.868 -0.397 0.000 1.236 139 T HN 0.414 nan 8.240 nan 0.000 0.582 140 Y N 2.185 122.116 120.300 -0.616 0.000 2.680 140 Y HA 0.437 4.987 4.550 0.000 0.000 0.303 140 Y C 1.167 176.797 175.900 -0.450 0.000 1.166 140 Y CA -0.017 57.656 58.100 -0.712 0.000 1.344 140 Y CB -0.130 37.494 38.460 -1.394 0.000 1.002 140 Y HN 0.072 nan 8.280 nan 0.000 0.537 141 K N 0.137 120.172 120.400 -0.608 0.000 2.619 141 K HA 0.066 4.386 4.320 0.000 0.000 0.201 141 K C 0.034 176.432 176.600 -0.337 0.000 1.090 141 K CA -0.006 55.915 56.287 -0.609 0.000 1.063 141 K CB 0.434 32.458 32.500 -0.794 0.000 0.810 141 K HN 0.230 nan 8.250 nan 0.000 0.506 142 D N 1.174 121.439 120.400 -0.225 0.000 2.092 142 D HA -0.145 4.495 4.640 0.000 0.000 0.193 142 D C 1.429 177.665 176.300 -0.107 0.000 0.994 142 D CA 1.355 55.280 54.000 -0.125 0.000 0.828 142 D CB 0.255 41.005 40.800 -0.083 0.000 0.963 142 D HN 0.072 nan 8.370 nan 0.000 0.450 143 L N 0.924 122.087 121.223 -0.100 0.000 2.622 143 L HA 0.006 4.346 4.340 0.000 0.000 0.233 143 L C 0.754 177.573 176.870 -0.085 0.000 1.156 143 L CA 0.745 55.568 54.840 -0.027 0.000 0.866 143 L CB -0.514 41.596 42.059 0.086 0.000 0.980 143 L HN -0.084 nan 8.230 nan 0.000 0.448 144 E N 2.065 122.094 120.200 -0.285 0.000 2.152 144 E HA 0.164 4.514 4.350 0.000 0.000 0.285 144 E C -2.046 174.448 176.600 -0.176 0.000 1.043 144 E CA -2.002 54.157 56.400 -0.401 0.000 0.839 144 E CB 0.765 30.106 29.700 -0.598 0.000 1.069 144 E HN 0.039 nan 8.360 nan 0.000 0.399 145 P HA -0.085 nan 4.420 nan 0.000 0.264 145 P C -0.676 176.604 177.300 -0.033 0.000 1.193 145 P CA -0.023 63.062 63.100 -0.025 0.000 0.763 145 P CB 0.435 32.145 31.700 0.015 0.000 0.810 146 N N 0.669 119.371 118.700 0.002 0.000 2.671 146 N HA -0.193 4.547 4.740 0.000 0.000 0.261 146 N C -0.373 175.139 175.510 0.003 0.000 1.053 146 N CA 1.227 54.295 53.050 0.031 0.000 0.732 146 N CB -1.157 37.340 38.487 0.016 0.000 0.887 146 N HN 0.645 nan 8.380 nan 0.000 0.546 147 K N 0.281 120.696 120.400 0.024 0.000 2.584 147 K HA 0.306 4.626 4.320 0.000 0.000 0.260 147 K C -1.264 175.322 176.600 -0.023 0.000 0.949 147 K CA -0.809 55.415 56.287 -0.104 0.000 0.888 147 K CB 1.660 34.030 32.500 -0.218 0.000 1.330 147 K HN 0.314 nan 8.250 nan 0.000 0.432 148 W N 1.509 122.739 121.300 -0.117 0.000 3.038 148 W HA 0.830 5.490 4.660 0.000 0.000 0.347 148 W C -1.630 174.847 176.519 -0.071 0.000 1.219 148 W CA -1.032 56.252 57.345 -0.101 0.000 1.142 148 W CB 0.541 29.960 29.460 -0.069 0.000 1.484 148 W HN 0.170 nan 8.180 nan 0.000 0.586 149 V N 1.547 121.587 119.914 0.210 0.000 2.817 149 V HA 0.299 4.419 4.120 0.000 0.000 0.303 149 V C -0.744 175.510 176.094 0.266 0.000 1.151 149 V CA -0.950 61.418 62.300 0.113 0.000 0.929 149 V CB 1.979 33.858 31.823 0.095 0.000 1.030 149 V HN 0.537 nan 8.190 nan 0.000 0.427 150 K N 4.049 124.611 120.400 0.270 0.000 2.464 150 K HA 0.648 4.968 4.320 0.000 0.000 0.252 150 K C -1.239 175.424 176.600 0.106 0.000 1.000 150 K CA -0.442 55.975 56.287 0.216 0.000 0.951 150 K CB 1.642 34.315 32.500 0.288 0.000 1.183 150 K HN 0.490 nan 8.250 nan 0.000 0.445 151 V N 5.751 125.702 119.914 0.063 0.000 2.405 151 V HA 0.062 4.182 4.120 0.000 0.000 0.264 151 V C 0.809 176.880 176.094 -0.038 0.000 1.048 151 V CA -0.401 61.892 62.300 -0.011 0.000 0.966 151 V CB 0.860 32.671 31.823 -0.019 0.000 1.015 151 V HN 0.781 nan 8.190 nan 0.000 0.477 152 K N 3.353 123.712 120.400 -0.068 0.000 1.967 152 K HA 0.321 4.641 4.320 0.000 0.000 0.212 152 K C 0.997 177.542 176.600 -0.091 0.000 1.044 152 K CA 1.290 57.542 56.287 -0.057 0.000 0.942 152 K CB -0.335 32.134 32.500 -0.052 0.000 0.726 152 K HN 0.968 nan 8.250 nan 0.000 0.440 153 G N -2.213 106.470 108.800 -0.195 0.000 2.333 153 G HA2 0.309 4.269 3.960 0.000 0.000 0.288 153 G HA3 0.309 4.269 3.960 0.000 0.000 0.288 153 G C -1.386 173.300 174.900 -0.355 0.000 1.286 153 G CA -1.064 43.897 45.100 -0.232 0.000 0.865 153 G HN -0.016 nan 8.290 nan 0.000 0.506 154 F N 0.497 120.443 119.950 -0.007 0.000 2.461 154 F HA 0.785 5.312 4.527 0.000 0.000 0.332 154 F C 0.811 176.602 175.800 -0.014 0.000 1.073 154 F CA -0.419 57.570 58.000 -0.019 0.000 1.017 154 F CB 1.713 40.702 39.000 -0.017 0.000 1.301 154 F HN 0.433 nan 8.300 nan 0.000 0.492 155 E N -0.457 119.861 120.200 0.197 0.000 2.433 155 E HA 0.247 4.597 4.350 0.000 0.000 0.278 155 E C -1.447 175.199 176.600 0.075 0.000 0.976 155 E CA -1.259 55.200 56.400 0.098 0.000 0.793 155 E CB 1.899 31.630 29.700 0.050 0.000 1.311 155 E HN 0.592 nan 8.360 nan 0.000 0.460 156 N N 0.340 119.067 118.700 0.044 0.000 2.317 156 N HA -0.023 4.717 4.740 0.000 0.000 0.245 156 N C 0.733 176.253 175.510 0.017 0.000 1.294 156 N CA -0.322 52.743 53.050 0.025 0.000 0.924 156 N CB 0.860 39.358 38.487 0.018 0.000 1.186 156 N HN 0.524 nan 8.380 nan 0.000 0.495 157 K N -0.152 120.252 120.400 0.006 0.000 2.001 157 K HA -0.328 3.993 4.320 0.000 0.000 0.214 157 K C 1.637 178.237 176.600 0.000 0.000 1.050 157 K CA 1.870 58.157 56.287 -0.000 0.000 0.934 157 K CB -0.303 32.194 32.500 -0.006 0.000 0.718 157 K HN 0.703 nan 8.250 nan 0.000 0.443 158 E N 0.182 120.383 120.200 0.002 0.000 2.068 158 E HA -0.304 4.046 4.350 0.000 0.000 0.207 158 E C 1.985 178.586 176.600 0.001 0.000 1.032 158 E CA 2.007 58.408 56.400 0.002 0.000 0.839 158 E CB -0.335 29.368 29.700 0.004 0.000 0.758 158 E HN 0.395 nan 8.360 nan 0.000 0.457 159 S N -0.326 115.377 115.700 0.005 0.000 2.359 159 S HA -0.282 4.188 4.470 0.000 0.000 0.222 159 S C 2.015 176.614 174.600 -0.001 0.000 1.038 159 S CA 1.966 60.169 58.200 0.004 0.000 1.051 159 S CB -0.590 62.616 63.200 0.011 0.000 0.944 159 S HN 0.475 nan 8.310 nan 0.000 0.433 160 A N 1.886 124.705 122.820 -0.000 0.000 1.859 160 A HA -0.133 4.187 4.320 0.000 0.000 0.218 160 A C 2.134 179.711 177.584 -0.012 0.000 1.209 160 A CA 2.040 54.073 52.037 -0.008 0.000 0.639 160 A CB -1.321 17.675 19.000 -0.007 0.000 0.835 160 A HN 0.664 nan 8.150 nan 0.000 0.450 161 I N -0.401 120.163 120.570 -0.010 0.000 2.130 161 I HA -0.458 3.712 4.170 0.000 0.000 0.241 161 I C 2.525 178.634 176.117 -0.014 0.000 1.023 161 I CA 2.427 63.720 61.300 -0.011 0.000 1.293 161 I CB -0.584 37.411 38.000 -0.007 0.000 1.001 161 I HN 0.386 nan 8.210 nan 0.000 0.407 162 K N 0.442 120.836 120.400 -0.010 0.000 1.988 162 K HA -0.216 4.104 4.320 0.000 0.000 0.221 162 K C 1.941 178.532 176.600 -0.015 0.000 1.053 162 K CA 2.156 58.437 56.287 -0.010 0.000 0.959 162 K CB -0.739 31.757 32.500 -0.006 0.000 0.728 162 K HN 0.125 nan 8.250 nan 0.000 0.447 163 V N 1.741 121.646 119.914 -0.015 0.000 2.357 163 V HA -0.298 3.822 4.120 0.000 0.000 0.257 163 V C 2.210 178.289 176.094 -0.025 0.000 1.082 163 V CA 1.828 64.117 62.300 -0.018 0.000 1.078 163 V CB -0.647 31.164 31.823 -0.021 0.000 0.663 163 V HN 0.282 nan 8.190 nan 0.000 0.455 164 L N 0.498 121.703 121.223 -0.030 0.000 1.937 164 L HA -0.166 4.174 4.340 0.000 0.000 0.213 164 L C 2.435 179.269 176.870 -0.060 0.000 1.077 164 L CA 2.257 57.069 54.840 -0.046 0.000 0.758 164 L CB -1.077 40.958 42.059 -0.041 0.000 0.888 164 L HN 0.334 nan 8.230 nan 0.000 0.433 165 E N -0.280 119.891 120.200 -0.049 0.000 2.136 165 E HA -0.332 4.018 4.350 0.000 0.000 0.202 165 E C 2.088 178.666 176.600 -0.036 0.000 1.019 165 E CA 1.919 58.290 56.400 -0.047 0.000 0.819 165 E CB -0.276 29.409 29.700 -0.025 0.000 0.739 165 E HN 0.344 nan 8.360 nan 0.000 0.458 166 K N 0.804 121.189 120.400 -0.025 0.000 2.034 166 K HA -0.193 4.127 4.320 0.000 0.000 0.214 166 K C 1.854 178.447 176.600 -0.011 0.000 1.051 166 K CA 1.920 58.198 56.287 -0.014 0.000 0.931 166 K CB -0.535 31.958 32.500 -0.012 0.000 0.715 166 K HN 0.155 nan 8.250 nan 0.000 0.446 167 A N -0.059 122.750 122.820 -0.019 0.000 2.119 167 A HA 0.080 4.400 4.320 0.000 0.000 0.216 167 A C 2.132 179.713 177.584 -0.005 0.000 1.152 167 A CA 0.985 53.019 52.037 -0.006 0.000 0.708 167 A CB -0.503 18.492 19.000 -0.009 0.000 0.805 167 A HN 0.362 nan 8.150 nan 0.000 0.460 168 I N -0.357 120.179 120.570 -0.057 0.000 2.202 168 I HA -0.210 3.960 4.170 0.000 0.000 0.242 168 I C 2.118 178.248 176.117 0.021 0.000 1.091 168 I CA 1.078 62.319 61.300 -0.098 0.000 1.368 168 I CB -0.219 37.666 38.000 -0.192 0.000 1.058 168 I HN 0.140 nan 8.210 nan 0.000 0.410 169 K N 1.382 121.792 120.400 0.017 0.000 2.062 169 K HA 0.019 4.339 4.320 0.000 0.000 0.205 169 K C 2.111 178.744 176.600 0.054 0.000 1.051 169 K CA 1.376 57.687 56.287 0.039 0.000 0.941 169 K CB -0.845 31.665 32.500 0.017 0.000 0.719 169 K HN 0.257 nan 8.250 nan 0.000 0.440 170 A N 0.697 123.544 122.820 0.044 0.000 2.186 170 A HA -0.200 4.120 4.320 0.000 0.000 0.219 170 A C 1.999 179.623 177.584 0.067 0.000 1.159 170 A CA 1.152 53.212 52.037 0.039 0.000 0.680 170 A CB -0.606 18.412 19.000 0.030 0.000 0.787 170 A HN 0.392 nan 8.150 nan 0.000 0.467 171 Y N 0.818 121.102 120.300 -0.025 0.000 2.163 171 Y HA 0.071 4.621 4.550 0.000 0.000 0.288 171 Y C 1.249 177.146 175.900 -0.005 0.000 1.112 171 Y CA 1.295 59.385 58.100 -0.015 0.000 1.104 171 Y CB -0.317 38.131 38.460 -0.019 0.000 1.016 171 Y HN 0.473 nan 8.280 nan 0.000 0.497 172 Q N 0.000 119.772 119.800 -0.046 0.000 2.315 172 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 172 Q CA 0.000 55.726 55.803 -0.128 0.000 1.022 172 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481