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 3ihd_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMSQSNRELV VDFLSYKLSQ KGYSWSQFXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXPMAAVKQA LREAGDEFEL DATA SEQUENCE RARRAFSDLT SQLHITPGTA YQSFEQVVNE LFRDGVNWGR IVAFFSFGGA DATA SEQUENCE LCVESVDKEM QVLVSRIASW MATYLNDHLE PWIQENGGWD TFVDLYG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.358 175.328 0.049 0.000 0.993 0 H CA 0.000 56.068 56.048 0.033 0.000 1.023 0 H CB 0.000 29.778 29.762 0.027 0.000 1.292 1 M N 2.732 122.588 119.600 0.426 0.000 2.108 1 M HA -0.158 4.315 4.480 -0.011 0.000 0.261 1 M C 2.154 178.612 176.300 0.264 0.000 1.066 1 M CA 2.563 58.063 55.300 0.333 0.000 1.107 1 M CB -0.454 32.315 32.600 0.283 0.000 1.356 1 M HN 0.586 nan 8.290 nan 0.000 0.406 2 S N -1.235 114.573 115.700 0.181 0.000 2.383 2 S HA -0.183 4.280 4.470 -0.011 0.000 0.227 2 S C 1.957 176.514 174.600 -0.071 0.000 1.026 2 S CA 1.286 59.411 58.200 -0.125 0.000 0.981 2 S CB -0.585 62.312 63.200 -0.504 0.000 0.818 2 S HN 0.583 nan 8.310 nan 0.000 0.472 3 Q N 2.319 122.095 119.800 -0.040 0.000 2.119 3 Q HA -0.039 4.294 4.340 -0.011 0.000 0.201 3 Q C 2.273 178.292 176.000 0.032 0.000 0.972 3 Q CA 2.184 57.990 55.803 0.005 0.000 0.847 3 Q CB -0.802 27.956 28.738 0.034 0.000 0.903 3 Q HN 0.781 nan 8.270 nan 0.000 0.433 4 S N -0.947 114.792 115.700 0.064 0.000 2.406 4 S HA -0.082 4.381 4.470 -0.011 0.000 0.228 4 S C 1.634 176.249 174.600 0.026 0.000 1.020 4 S CA 1.062 59.285 58.200 0.038 0.000 0.965 4 S CB -0.527 62.702 63.200 0.048 0.000 0.798 4 S HN 0.514 nan 8.310 nan 0.000 0.488 5 N N 1.194 119.953 118.700 0.097 0.000 2.120 5 N HA -0.046 4.687 4.740 -0.011 0.000 0.188 5 N C 2.132 177.709 175.510 0.111 0.000 1.024 5 N CA 0.869 54.011 53.050 0.153 0.000 0.852 5 N CB -0.162 38.468 38.487 0.239 0.000 1.003 5 N HN 0.190 nan 8.380 nan 0.000 0.424 6 R N 1.818 122.355 120.500 0.062 0.000 2.103 6 R HA -0.134 4.200 4.340 -0.011 0.000 0.242 6 R C 1.616 177.915 176.300 -0.001 0.000 1.142 6 R CA 1.520 57.638 56.100 0.029 0.000 0.960 6 R CB -0.376 29.927 30.300 0.006 0.000 0.858 6 R HN 0.442 nan 8.270 nan 0.000 0.439 7 E N 0.045 120.238 120.200 -0.012 0.000 2.106 7 E HA -0.144 4.199 4.350 -0.011 0.000 0.192 7 E C 2.170 178.736 176.600 -0.057 0.000 0.984 7 E CA 1.001 57.375 56.400 -0.042 0.000 0.806 7 E CB -0.090 29.584 29.700 -0.044 0.000 0.750 7 E HN 0.283 nan 8.360 nan 0.000 0.458 8 L N 0.410 121.595 121.223 -0.062 0.000 2.042 8 L HA -0.207 4.127 4.340 -0.011 0.000 0.210 8 L C 2.489 179.431 176.870 0.121 0.000 1.076 8 L CA 0.809 55.593 54.840 -0.093 0.000 0.749 8 L CB -0.505 41.391 42.059 -0.272 0.000 0.893 8 L HN 0.052 nan 8.230 nan 0.000 0.432 9 V N -0.655 119.392 119.914 0.222 0.000 2.233 9 V HA -0.271 3.842 4.120 -0.011 0.000 0.247 9 V C 2.417 178.525 176.094 0.023 0.000 1.050 9 V CA 1.773 64.213 62.300 0.233 0.000 1.010 9 V CB -0.339 31.526 31.823 0.070 0.000 0.637 9 V HN 0.186 nan 8.190 nan 0.000 0.444 10 V N 0.441 120.256 119.914 -0.166 0.000 2.343 10 V HA -0.323 3.791 4.120 -0.011 0.000 0.247 10 V C 2.272 178.217 176.094 -0.247 0.000 1.051 10 V CA 2.503 64.532 62.300 -0.452 0.000 1.036 10 V CB -0.745 30.831 31.823 -0.411 0.000 0.654 10 V HN 0.707 nan 8.190 nan 0.000 0.451 11 D N -0.663 119.680 120.400 -0.096 0.000 2.097 11 D HA -0.249 4.384 4.640 -0.011 0.000 0.195 11 D C 1.958 178.270 176.300 0.019 0.000 0.989 11 D CA 1.524 55.491 54.000 -0.055 0.000 0.827 11 D CB -0.183 40.570 40.800 -0.079 0.000 0.966 11 D HN 0.371 nan 8.370 nan 0.000 0.456 12 F N 0.635 120.559 119.950 -0.042 0.000 2.102 12 F HA -0.052 4.468 4.527 -0.011 0.000 0.298 12 F C 1.899 177.785 175.800 0.143 0.000 1.105 12 F CA 1.188 59.217 58.000 0.048 0.000 1.239 12 F CB -0.199 38.870 39.000 0.114 0.000 0.991 12 F HN -0.001 nan 8.300 nan 0.000 0.474 13 L N -0.698 120.709 121.223 0.307 0.000 2.012 13 L HA -0.263 4.070 4.340 -0.011 0.000 0.210 13 L C 2.549 179.538 176.870 0.199 0.000 1.073 13 L CA 1.616 56.588 54.840 0.221 0.000 0.748 13 L CB -1.187 40.947 42.059 0.125 0.000 0.891 13 L HN 0.075 nan 8.230 nan 0.000 0.431 14 S N -1.012 114.779 115.700 0.152 0.000 2.370 14 S HA -0.256 4.207 4.470 -0.011 0.000 0.226 14 S C 1.864 176.510 174.600 0.077 0.000 1.033 14 S CA 1.560 59.893 58.200 0.222 0.000 1.011 14 S CB -0.493 62.768 63.200 0.102 0.000 0.852 14 S HN 0.422 nan 8.310 nan 0.000 0.457 15 Y N 2.509 122.727 120.300 -0.136 0.000 2.145 15 Y HA -0.157 4.385 4.550 -0.012 0.000 0.286 15 Y C 2.329 178.128 175.900 -0.168 0.000 1.145 15 Y CA 1.972 59.950 58.100 -0.204 0.000 1.148 15 Y CB -0.376 37.913 38.460 -0.284 0.000 0.981 15 Y HN 0.014 nan 8.280 nan 0.000 0.507 16 K N 0.617 120.927 120.400 -0.149 0.000 2.026 16 K HA -0.125 4.189 4.320 -0.011 0.000 0.208 16 K C 2.002 178.575 176.600 -0.045 0.000 1.048 16 K CA 1.968 58.150 56.287 -0.176 0.000 0.929 16 K CB -0.775 31.673 32.500 -0.087 0.000 0.713 16 K HN 0.485 nan 8.250 nan 0.000 0.439 17 L N 0.198 121.472 121.223 0.086 0.000 2.046 17 L HA -0.190 4.143 4.340 -0.011 0.000 0.208 17 L C 2.559 179.600 176.870 0.284 0.000 1.077 17 L CA 1.657 56.630 54.840 0.223 0.000 0.747 17 L CB -0.724 41.521 42.059 0.310 0.000 0.896 17 L HN 0.292 nan 8.230 nan 0.000 0.432 18 S N -0.526 115.295 115.700 0.201 0.000 2.348 18 S HA -0.312 4.151 4.470 -0.011 0.000 0.221 18 S C 2.047 176.654 174.600 0.011 0.000 1.033 18 S CA 1.835 60.130 58.200 0.157 0.000 1.010 18 S CB -0.266 62.817 63.200 -0.195 0.000 0.891 18 S HN 0.478 nan 8.310 nan 0.000 0.442 19 Q N 0.103 119.788 119.800 -0.193 0.000 2.133 19 Q HA -0.178 4.155 4.340 -0.011 0.000 0.208 19 Q C 1.272 177.238 176.000 -0.056 0.000 0.991 19 Q CA 1.576 57.242 55.803 -0.230 0.000 0.867 19 Q CB -0.095 28.368 28.738 -0.459 0.000 0.911 19 Q HN 0.331 nan 8.270 nan 0.000 0.417 20 K N -1.207 119.224 120.400 0.052 0.000 2.444 20 K HA 0.105 4.419 4.320 -0.011 0.000 0.193 20 K C 0.865 177.557 176.600 0.153 0.000 1.024 20 K CA 0.804 57.193 56.287 0.169 0.000 1.077 20 K CB 0.792 33.463 32.500 0.284 0.000 0.833 20 K HN 0.463 nan 8.250 nan 0.000 0.517 21 G N 0.786 109.631 108.800 0.075 0.000 2.144 21 G HA2 -0.257 3.696 3.960 -0.011 0.000 0.218 21 G HA3 -0.257 3.696 3.960 -0.011 0.000 0.218 21 G C -0.330 174.424 174.900 -0.243 0.000 0.988 21 G CA -0.225 44.819 45.100 -0.094 0.000 0.659 21 G HN 0.253 nan 8.290 nan 0.000 0.522 22 Y N 0.281 120.615 120.300 0.057 0.000 2.602 22 Y HA 0.735 5.279 4.550 -0.011 0.000 0.330 22 Y C 0.951 176.868 175.900 0.029 0.000 1.114 22 Y CA -0.224 57.891 58.100 0.025 0.000 1.182 22 Y CB 1.653 40.132 38.460 0.033 0.000 1.305 22 Y HN 0.151 nan 8.280 nan 0.000 0.502 23 S N 0.795 116.523 115.700 0.048 0.000 2.565 23 S HA 0.071 4.534 4.470 -0.011 0.000 0.276 23 S C -0.102 174.466 174.600 -0.052 0.000 1.326 23 S CA -0.570 57.482 58.200 -0.247 0.000 1.045 23 S CB 0.148 63.166 63.200 -0.303 0.000 0.918 23 S HN 0.715 nan 8.310 nan 0.000 0.505 24 W N 2.740 124.062 121.300 0.036 0.000 3.132 24 W HA 0.451 5.104 4.660 -0.012 0.000 0.364 24 W C 1.123 177.620 176.519 -0.037 0.000 1.129 24 W CA -0.358 57.026 57.345 0.065 0.000 1.815 24 W CB -0.899 28.666 29.460 0.174 0.000 1.099 24 W HN 0.532 nan 8.180 nan 0.000 0.605 25 S N 1.251 116.660 115.700 -0.486 0.000 2.465 25 S HA -0.246 4.217 4.470 -0.011 0.000 0.241 25 S C 1.567 176.035 174.600 -0.221 0.000 1.000 25 S CA 1.613 59.611 58.200 -0.337 0.000 0.964 25 S CB -0.281 62.690 63.200 -0.381 0.000 0.763 25 S HN 0.511 nan 8.310 nan 0.000 0.512 26 Q N -0.421 119.150 119.800 -0.382 0.000 2.515 26 Q HA 0.082 4.415 4.340 -0.011 0.000 0.212 26 Q C -0.406 175.352 176.000 -0.402 0.000 0.970 26 Q CA 0.476 56.001 55.803 -0.462 0.000 0.941 26 Q CB 0.042 28.379 28.738 -0.669 0.000 0.998 26 Q HN 0.419 nan 8.270 nan 0.000 0.518 83 M N 0.982 120.567 119.600 -0.025 0.000 2.103 83 M HA -0.220 4.253 4.480 -0.011 0.000 0.255 83 M C 1.862 178.112 176.300 -0.083 0.000 1.074 83 M CA 2.583 57.841 55.300 -0.069 0.000 1.090 83 M CB -1.393 31.169 32.600 -0.063 0.000 1.325 83 M HN 0.692 nan 8.290 nan 0.000 0.403 84 A N -0.448 122.338 122.820 -0.057 0.000 1.940 84 A HA -0.051 4.262 4.320 -0.011 0.000 0.219 84 A C 2.362 179.910 177.584 -0.061 0.000 1.176 84 A CA 2.344 54.345 52.037 -0.061 0.000 0.631 84 A CB -0.878 18.097 19.000 -0.042 0.000 0.814 84 A HN 0.548 nan 8.150 nan 0.000 0.446 85 A N -0.763 122.034 122.820 -0.037 0.000 1.929 85 A HA 0.109 4.422 4.320 -0.011 0.000 0.216 85 A C 2.208 179.786 177.584 -0.009 0.000 1.176 85 A CA 1.522 53.549 52.037 -0.017 0.000 0.628 85 A CB -0.752 18.251 19.000 0.006 0.000 0.816 85 A HN 0.354 nan 8.150 nan 0.000 0.444 86 V N 0.344 120.237 119.914 -0.034 0.000 2.261 86 V HA -0.284 3.829 4.120 -0.011 0.000 0.246 86 V C 2.431 178.417 176.094 -0.180 0.000 1.047 86 V CA 2.366 64.621 62.300 -0.074 0.000 1.015 86 V CB -0.755 30.937 31.823 -0.219 0.000 0.642 86 V HN 0.534 nan 8.190 nan 0.000 0.446 87 K N -0.178 120.093 120.400 -0.215 0.000 2.032 87 K HA -0.289 4.024 4.320 -0.011 0.000 0.209 87 K C 2.334 178.816 176.600 -0.195 0.000 1.048 87 K CA 2.062 58.211 56.287 -0.232 0.000 0.927 87 K CB -0.281 32.104 32.500 -0.192 0.000 0.712 87 K HN 0.509 nan 8.250 nan 0.000 0.441 88 Q N 0.557 120.273 119.800 -0.141 0.000 2.050 88 Q HA -0.181 4.152 4.340 -0.011 0.000 0.202 88 Q C 2.105 178.062 176.000 -0.072 0.000 0.980 88 Q CA 1.602 57.326 55.803 -0.130 0.000 0.840 88 Q CB -0.147 28.543 28.738 -0.081 0.000 0.898 88 Q HN 0.346 nan 8.270 nan 0.000 0.424 89 A N 0.729 123.558 122.820 0.015 0.000 1.908 89 A HA -0.205 4.108 4.320 -0.011 0.000 0.218 89 A C 1.976 179.688 177.584 0.213 0.000 1.181 89 A CA 1.444 53.555 52.037 0.123 0.000 0.627 89 A CB -0.744 18.381 19.000 0.208 0.000 0.818 89 A HN 0.470 nan 8.150 nan 0.000 0.445 90 L N -0.413 120.900 121.223 0.149 0.000 2.056 90 L HA -0.064 4.270 4.340 -0.011 0.000 0.207 90 L C 2.511 179.454 176.870 0.121 0.000 1.078 90 L CA 1.757 56.610 54.840 0.021 0.000 0.749 90 L CB -0.625 41.181 42.059 -0.421 0.000 0.901 90 L HN 0.354 nan 8.230 nan 0.000 0.433 91 R N -0.493 119.958 120.500 -0.081 0.000 2.080 91 R HA -0.182 4.152 4.340 -0.011 0.000 0.236 91 R C 2.149 178.399 176.300 -0.084 0.000 1.137 91 R CA 1.896 57.785 56.100 -0.351 0.000 0.943 91 R CB -0.426 29.255 30.300 -1.031 0.000 0.846 91 R HN 0.473 nan 8.270 nan 0.000 0.431 92 E N 0.305 120.486 120.200 -0.032 0.000 2.077 92 E HA -0.186 4.157 4.350 -0.011 0.000 0.193 92 E C 2.100 178.816 176.600 0.193 0.000 0.989 92 E CA 1.139 57.590 56.400 0.085 0.000 0.800 92 E CB -0.136 29.604 29.700 0.066 0.000 0.746 92 E HN 0.386 nan 8.360 nan 0.000 0.452 93 A N 1.150 124.103 122.820 0.221 0.000 1.908 93 A HA -0.132 4.181 4.320 -0.011 0.000 0.218 93 A C 2.422 180.232 177.584 0.376 0.000 1.181 93 A CA 1.821 54.034 52.037 0.292 0.000 0.627 93 A CB -1.128 17.943 19.000 0.118 0.000 0.818 93 A HN 0.372 nan 8.150 nan 0.000 0.445 94 G N -0.359 108.703 108.800 0.437 0.000 2.402 94 G HA2 -0.198 3.755 3.960 -0.011 0.000 0.216 94 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.216 94 G C 1.129 176.331 174.900 0.504 0.000 1.162 94 G CA 1.149 46.613 45.100 0.606 0.000 0.777 94 G HN 0.453 nan 8.290 nan 0.000 0.539 95 D N 0.414 121.032 120.400 0.363 0.000 2.104 95 D HA -0.106 4.527 4.640 -0.011 0.000 0.194 95 D C 2.269 178.718 176.300 0.248 0.000 0.994 95 D CA 0.916 55.082 54.000 0.277 0.000 0.830 95 D CB -0.237 40.701 40.800 0.229 0.000 0.959 95 D HN 0.292 nan 8.370 nan 0.000 0.452 96 E N 0.149 120.507 120.200 0.264 0.000 2.077 96 E HA -0.170 4.173 4.350 -0.011 0.000 0.193 96 E C 2.097 178.848 176.600 0.252 0.000 0.989 96 E CA 0.575 57.113 56.400 0.229 0.000 0.800 96 E CB -0.308 29.538 29.700 0.243 0.000 0.746 96 E HN 0.351 nan 8.360 nan 0.000 0.452 97 F N 1.522 121.593 119.950 0.202 0.000 2.163 97 F HA -0.076 4.441 4.527 -0.017 0.000 0.297 97 F C 2.088 177.980 175.800 0.153 0.000 1.094 97 F CA 1.501 59.616 58.000 0.192 0.000 1.290 97 F CB 0.010 39.162 39.000 0.253 0.000 1.017 97 F HN -0.029 nan 8.300 nan 0.000 0.483 98 E N 0.742 120.989 120.200 0.078 0.000 2.072 98 E HA -0.173 4.170 4.350 -0.011 0.000 0.191 98 E C 2.293 178.845 176.600 -0.080 0.000 0.985 98 E CA 1.465 57.828 56.400 -0.062 0.000 0.801 98 E CB -0.269 29.531 29.700 0.167 0.000 0.750 98 E HN 0.469 nan 8.360 nan 0.000 0.452 99 L N 0.471 121.699 121.223 0.007 0.000 2.093 99 L HA -0.163 4.170 4.340 -0.011 0.000 0.208 99 L C 2.723 179.569 176.870 -0.040 0.000 1.085 99 L CA 1.141 55.981 54.840 0.000 0.000 0.755 99 L CB -0.222 41.861 42.059 0.040 0.000 0.904 99 L HN 0.073 nan 8.230 nan 0.000 0.435 100 R N 0.037 120.507 120.500 -0.050 0.000 2.052 100 R HA -0.046 4.287 4.340 -0.011 0.000 0.224 100 R C 2.202 178.425 176.300 -0.128 0.000 1.149 100 R CA 1.255 57.323 56.100 -0.052 0.000 0.962 100 R CB -0.218 30.085 30.300 0.006 0.000 0.856 100 R HN 0.235 nan 8.270 nan 0.000 0.433 101 A N 0.663 123.322 122.820 -0.268 0.000 2.072 101 A HA 0.072 4.385 4.320 -0.011 0.000 0.216 101 A C 0.667 178.042 177.584 -0.348 0.000 1.156 101 A CA 0.529 52.360 52.037 -0.343 0.000 0.701 101 A CB -0.107 18.571 19.000 -0.535 0.000 0.816 101 A HN 0.510 nan 8.150 nan 0.000 0.458 102 R N -0.580 119.716 120.500 -0.341 0.000 3.387 102 R HA -0.169 4.164 4.340 -0.011 0.000 0.254 102 R C -0.594 175.544 176.300 -0.271 0.000 1.006 102 R CA 0.667 56.627 56.100 -0.234 0.000 0.677 102 R CB -1.631 28.589 30.300 -0.132 0.000 1.063 102 R HN 0.540 nan 8.270 nan 0.000 0.453 103 R N 0.181 120.409 120.500 -0.453 0.000 2.401 103 R HA 0.175 4.508 4.340 -0.011 0.000 0.299 103 R C 1.234 177.302 176.300 -0.387 0.000 1.064 103 R CA 0.552 56.335 56.100 -0.529 0.000 1.000 103 R CB 0.797 30.531 30.300 -0.943 0.000 0.973 103 R HN 0.355 nan 8.270 nan 0.000 0.438 104 A N 3.704 126.406 122.820 -0.196 0.000 2.169 104 A HA 0.034 4.347 4.320 -0.011 0.000 0.212 104 A C 0.234 177.942 177.584 0.207 0.000 1.153 104 A CA -0.089 51.959 52.037 0.017 0.000 0.756 104 A CB -0.239 18.789 19.000 0.046 0.000 0.813 104 A HN 0.854 nan 8.150 nan 0.000 0.471 105 F N -0.073 119.955 119.950 0.130 0.000 3.067 105 F HA -0.287 4.231 4.527 -0.015 0.000 0.279 105 F C 1.837 177.708 175.800 0.119 0.000 0.945 105 F CA 0.703 58.777 58.000 0.123 0.000 0.948 105 F CB -2.479 36.681 39.000 0.267 0.000 0.898 105 F HN 0.380 nan 8.300 nan 0.000 0.746 106 S N -1.709 114.107 115.700 0.193 0.000 2.423 106 S HA -0.187 4.276 4.470 -0.011 0.000 0.231 106 S C 1.831 176.512 174.600 0.135 0.000 1.014 106 S CA 1.191 59.484 58.200 0.155 0.000 0.965 106 S CB -0.050 63.205 63.200 0.090 0.000 0.785 106 S HN 0.582 nan 8.310 nan 0.000 0.495 107 D N 1.258 121.721 120.400 0.104 0.000 2.084 107 D HA -0.063 4.570 4.640 -0.011 0.000 0.194 107 D C 1.860 178.205 176.300 0.074 0.000 0.990 107 D CA 1.113 55.156 54.000 0.071 0.000 0.826 107 D CB -0.129 40.691 40.800 0.035 0.000 0.971 107 D HN 0.282 nan 8.370 nan 0.000 0.453 108 L N 0.807 122.074 121.223 0.072 0.000 2.017 108 L HA -0.154 4.179 4.340 -0.011 0.000 0.208 108 L C 2.877 179.861 176.870 0.190 0.000 1.073 108 L CA 1.919 56.772 54.840 0.021 0.000 0.745 108 L CB -1.582 40.316 42.059 -0.268 0.000 0.894 108 L HN 0.191 nan 8.230 nan 0.000 0.432 109 T N -3.549 111.191 114.554 0.310 0.000 2.788 109 T HA -0.164 4.179 4.350 -0.011 0.000 0.268 109 T C 1.997 176.812 174.700 0.193 0.000 1.044 109 T CA 1.468 63.737 62.100 0.281 0.000 1.139 109 T CB -0.695 68.333 68.868 0.267 0.000 0.867 109 T HN 0.409 nan 8.240 nan 0.000 0.454 110 S N 1.442 117.245 115.700 0.171 0.000 2.414 110 S HA -0.080 4.383 4.470 -0.011 0.000 0.227 110 S C 2.233 176.963 174.600 0.217 0.000 1.022 110 S CA 0.528 58.832 58.200 0.173 0.000 0.958 110 S CB -0.599 62.675 63.200 0.123 0.000 0.797 110 S HN 0.617 nan 8.310 nan 0.000 0.493 111 Q N 0.325 120.213 119.800 0.146 0.000 2.084 111 Q HA 0.001 4.334 4.340 -0.011 0.000 0.202 111 Q C 2.157 178.167 176.000 0.016 0.000 0.978 111 Q CA 1.453 57.326 55.803 0.117 0.000 0.844 111 Q CB -0.323 28.438 28.738 0.038 0.000 0.898 111 Q HN 0.493 nan 8.270 nan 0.000 0.426 112 L N 0.543 121.747 121.223 -0.032 0.000 2.209 112 L HA -0.077 4.257 4.340 -0.011 0.000 0.207 112 L C 0.273 176.838 176.870 -0.508 0.000 1.094 112 L CA 1.025 55.752 54.840 -0.189 0.000 0.790 112 L CB -0.449 41.638 42.059 0.045 0.000 0.932 112 L HN 0.411 nan 8.230 nan 0.000 0.447 113 H N -0.534 118.598 119.070 0.102 0.000 2.284 113 H HA -0.268 4.281 4.556 -0.013 0.000 0.322 113 H C 0.443 175.827 175.328 0.093 0.000 0.973 113 H CA 0.484 56.584 56.048 0.086 0.000 1.076 113 H CB -2.562 27.239 29.762 0.065 0.000 1.596 113 H HN 0.468 nan 8.280 nan 0.000 0.361 114 I N 2.012 122.629 120.570 0.078 0.000 2.775 114 I HA 0.018 4.181 4.170 -0.011 0.000 0.290 114 I C 0.940 177.123 176.117 0.110 0.000 1.203 114 I CA 1.427 62.784 61.300 0.096 0.000 1.433 114 I CB 0.525 38.597 38.000 0.119 0.000 1.354 114 I HN 0.762 nan 8.210 nan 0.000 0.579 115 T N 3.250 117.876 114.554 0.119 0.000 2.841 115 T HA 0.460 4.803 4.350 -0.011 0.000 0.296 115 T C -2.291 172.461 174.700 0.086 0.000 1.166 115 T CA -1.351 60.806 62.100 0.096 0.000 1.007 115 T CB 1.583 70.519 68.868 0.112 0.000 1.253 115 T HN 0.262 nan 8.240 nan 0.000 0.511 116 P HA 0.140 nan 4.420 nan 0.000 0.231 116 P C 1.340 178.687 177.300 0.077 0.000 1.158 116 P CA 0.685 63.808 63.100 0.039 0.000 0.763 116 P CB -0.315 31.393 31.700 0.012 0.000 0.805 117 G N -1.559 107.299 108.800 0.097 0.000 2.939 117 G HA2 -0.029 3.925 3.960 -0.011 0.000 0.210 117 G HA3 -0.029 3.925 3.960 -0.011 0.000 0.210 117 G C 0.387 175.374 174.900 0.146 0.000 1.160 117 G CA 0.094 45.259 45.100 0.109 0.000 0.770 117 G HN 0.167 nan 8.290 nan 0.000 0.543 118 T N 1.796 116.464 114.554 0.190 0.000 2.902 118 T HA 0.474 4.817 4.350 -0.011 0.000 0.301 118 T C 0.515 175.393 174.700 0.296 0.000 1.012 118 T CA 0.205 62.436 62.100 0.218 0.000 1.151 118 T CB 1.432 70.472 68.868 0.286 0.000 0.946 118 T HN 0.318 nan 8.240 nan 0.000 0.542 119 A N 2.557 125.450 122.820 0.121 0.000 2.282 119 A HA 0.484 4.797 4.320 -0.011 0.000 0.319 119 A C 0.925 178.344 177.584 -0.274 0.000 1.121 119 A CA -0.799 51.286 52.037 0.079 0.000 0.836 119 A CB 0.172 19.207 19.000 0.058 0.000 1.146 119 A HN 0.951 nan 8.150 nan 0.000 0.494 120 Y N 0.795 120.814 120.300 -0.469 0.000 2.139 120 Y HA -0.330 4.215 4.550 -0.009 0.000 0.282 120 Y C 2.415 178.070 175.900 -0.408 0.000 1.179 120 Y CA 2.888 60.448 58.100 -0.900 0.000 1.161 120 Y CB 0.014 38.166 38.460 -0.513 0.000 0.970 120 Y HN 0.723 nan 8.280 nan 0.000 0.511 121 Q N -0.617 119.025 119.800 -0.264 0.000 2.170 121 Q HA -0.126 4.208 4.340 -0.011 0.000 0.203 121 Q C 2.263 178.103 176.000 -0.267 0.000 0.976 121 Q CA 1.638 57.307 55.803 -0.223 0.000 0.858 121 Q CB -0.978 27.737 28.738 -0.038 0.000 0.907 121 Q HN 0.472 nan 8.270 nan 0.000 0.433 122 S N 1.172 116.726 115.700 -0.244 0.000 2.368 122 S HA -0.076 4.388 4.470 -0.011 0.000 0.224 122 S C 1.551 176.009 174.600 -0.237 0.000 1.029 122 S CA 0.950 59.033 58.200 -0.195 0.000 0.988 122 S CB -0.486 62.632 63.200 -0.137 0.000 0.838 122 S HN 0.428 nan 8.310 nan 0.000 0.462 123 F N 2.576 122.207 119.950 -0.531 0.000 2.095 123 F HA -0.177 4.346 4.527 -0.006 0.000 0.298 123 F C 2.385 177.951 175.800 -0.390 0.000 1.104 123 F CA 2.014 59.735 58.000 -0.465 0.000 1.232 123 F CB -0.429 38.108 39.000 -0.771 0.000 0.987 123 F HN 0.225 nan 8.300 nan 0.000 0.475 124 E N -0.164 119.707 120.200 -0.549 0.000 2.058 124 E HA -0.339 4.004 4.350 -0.011 0.000 0.194 124 E C 2.329 178.797 176.600 -0.221 0.000 0.997 124 E CA 1.552 57.744 56.400 -0.346 0.000 0.801 124 E CB -0.401 29.085 29.700 -0.357 0.000 0.746 124 E HN 0.682 nan 8.360 nan 0.000 0.450 125 Q N 0.063 119.728 119.800 -0.225 0.000 2.084 125 Q HA -0.151 4.182 4.340 -0.011 0.000 0.202 125 Q C 2.201 178.089 176.000 -0.187 0.000 0.978 125 Q CA 1.785 57.492 55.803 -0.160 0.000 0.844 125 Q CB 0.123 28.784 28.738 -0.129 0.000 0.898 125 Q HN 0.222 nan 8.270 nan 0.000 0.426 126 V N -0.163 119.606 119.914 -0.242 0.000 2.358 126 V HA -0.227 3.887 4.120 -0.011 0.000 0.246 126 V C 2.276 178.146 176.094 -0.374 0.000 1.047 126 V CA 1.454 63.599 62.300 -0.258 0.000 1.035 126 V CB -0.332 31.375 31.823 -0.192 0.000 0.658 126 V HN 0.272 nan 8.190 nan 0.000 0.452 127 V N 0.614 120.215 119.914 -0.521 0.000 2.407 127 V HA -0.247 3.867 4.120 -0.011 0.000 0.248 127 V C 2.305 178.256 176.094 -0.239 0.000 1.055 127 V CA 1.976 63.927 62.300 -0.581 0.000 1.049 127 V CB -0.973 30.222 31.823 -1.048 0.000 0.662 127 V HN 0.564 nan 8.190 nan 0.000 0.455 128 N N 0.411 119.054 118.700 -0.096 0.000 2.258 128 N HA -0.207 4.526 4.740 -0.011 0.000 0.187 128 N C 1.744 177.227 175.510 -0.044 0.000 1.012 128 N CA 1.414 54.488 53.050 0.040 0.000 0.870 128 N CB -0.286 38.171 38.487 -0.050 0.000 0.977 128 N HN 0.637 nan 8.380 nan 0.000 0.434 129 E N -0.367 119.738 120.200 -0.158 0.000 2.204 129 E HA -0.086 4.257 4.350 -0.011 0.000 0.194 129 E C 1.241 177.690 176.600 -0.252 0.000 0.989 129 E CA 0.323 56.614 56.400 -0.180 0.000 0.824 129 E CB 0.041 29.628 29.700 -0.188 0.000 0.756 129 E HN 0.149 nan 8.360 nan 0.000 0.477 130 L N -0.471 120.509 121.223 -0.405 0.000 2.275 130 L HA -0.079 4.254 4.340 -0.011 0.000 0.215 130 L C 1.051 177.412 176.870 -0.849 0.000 1.119 130 L CA 1.501 55.942 54.840 -0.666 0.000 0.790 130 L CB -0.335 41.139 42.059 -0.976 0.000 0.919 130 L HN 0.111 nan 8.230 nan 0.000 0.443 131 F N -0.803 119.054 119.950 -0.155 0.000 2.772 131 F HA 0.215 4.739 4.527 -0.005 0.000 0.302 131 F C 1.850 177.559 175.800 -0.150 0.000 1.136 131 F CA -0.389 57.512 58.000 -0.165 0.000 1.322 131 F CB -0.402 38.495 39.000 -0.171 0.000 0.967 131 F HN 0.052 nan 8.300 nan 0.000 0.513 132 R N -0.739 119.729 120.500 -0.053 0.000 2.237 132 R HA -0.022 4.311 4.340 -0.011 0.000 0.219 132 R C -0.196 176.078 176.300 -0.044 0.000 1.080 132 R CA 1.268 57.340 56.100 -0.048 0.000 0.995 132 R CB -0.275 29.985 30.300 -0.067 0.000 0.875 132 R HN 0.107 nan 8.270 nan 0.000 0.462 133 D N 0.917 121.286 120.400 -0.052 0.000 2.463 133 D HA 0.220 4.854 4.640 -0.011 0.000 0.224 133 D C 0.545 176.814 176.300 -0.052 0.000 1.174 133 D CA 0.783 54.754 54.000 -0.047 0.000 0.829 133 D CB 0.861 41.630 40.800 -0.051 0.000 0.993 133 D HN 0.458 nan 8.370 nan 0.000 0.497 134 G N -0.039 108.738 108.800 -0.038 0.000 2.760 134 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.246 134 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.246 134 G C -0.292 174.532 174.900 -0.126 0.000 1.359 134 G CA -0.676 44.377 45.100 -0.079 0.000 0.861 134 G HN 0.112 nan 8.290 nan 0.000 0.541 135 V N 2.196 121.859 119.914 -0.418 0.000 2.607 135 V HA 0.597 4.711 4.120 -0.011 0.000 0.289 135 V C 0.845 176.198 176.094 -1.234 0.000 1.053 135 V CA 0.380 62.243 62.300 -0.728 0.000 0.996 135 V CB 1.037 32.196 31.823 -1.107 0.000 0.995 135 V HN 1.161 nan 8.190 nan 0.000 0.476 136 N N 1.270 119.423 118.700 -0.912 0.000 3.204 136 N HA 0.283 5.016 4.740 -0.011 0.000 0.285 136 N C 0.046 175.213 175.510 -0.572 0.000 1.536 136 N CA -0.962 51.452 53.050 -1.060 0.000 0.832 136 N CB 1.201 39.478 38.487 -0.350 0.000 1.645 136 N HN 0.405 nan 8.380 nan 0.000 0.586 137 W N -0.193 121.150 121.300 0.072 0.000 2.381 137 W HA 0.106 4.760 4.660 -0.011 0.000 0.301 137 W C 2.419 179.132 176.519 0.325 0.000 1.205 137 W CA 0.929 58.488 57.345 0.357 0.000 1.285 137 W CB -0.501 29.348 29.460 0.648 0.000 1.133 137 W HN 0.806 nan 8.180 nan 0.000 0.521 138 G N 0.623 109.699 108.800 0.459 0.000 2.418 138 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.217 138 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.217 138 G C 1.494 176.452 174.900 0.097 0.000 1.158 138 G CA 0.910 46.188 45.100 0.296 0.000 0.771 138 G HN 0.204 nan 8.290 nan 0.000 0.545 139 R N -0.192 120.328 120.500 0.033 0.000 2.092 139 R HA 0.136 4.469 4.340 -0.011 0.000 0.231 139 R C 2.553 178.916 176.300 0.107 0.000 1.119 139 R CA 0.781 56.821 56.100 -0.100 0.000 0.970 139 R CB -0.349 29.787 30.300 -0.274 0.000 0.864 139 R HN 0.367 nan 8.270 nan 0.000 0.440 140 I N 0.301 121.054 120.570 0.305 0.000 2.127 140 I HA -0.305 3.858 4.170 -0.011 0.000 0.241 140 I C 2.215 178.624 176.117 0.486 0.000 1.075 140 I CA 1.339 62.917 61.300 0.465 0.000 1.334 140 I CB -0.367 37.871 38.000 0.396 0.000 1.040 140 I HN -0.026 nan 8.210 nan 0.000 0.405 141 V N 1.134 121.227 119.914 0.298 0.000 2.324 141 V HA -0.355 3.758 4.120 -0.011 0.000 0.250 141 V C 2.711 178.772 176.094 -0.054 0.000 1.060 141 V CA 2.132 64.511 62.300 0.132 0.000 1.042 141 V CB -1.127 30.763 31.823 0.112 0.000 0.650 141 V HN 0.540 nan 8.190 nan 0.000 0.450 142 A N -0.418 122.253 122.820 -0.249 0.000 1.933 142 A HA -0.240 4.073 4.320 -0.011 0.000 0.218 142 A C 2.104 179.680 177.584 -0.014 0.000 1.175 142 A CA 2.023 53.865 52.037 -0.325 0.000 0.628 142 A CB -0.696 18.169 19.000 -0.226 0.000 0.814 142 A HN 0.596 nan 8.150 nan 0.000 0.444 143 F N -0.468 119.430 119.950 -0.087 0.000 2.134 143 F HA -0.119 4.400 4.527 -0.014 0.000 0.299 143 F C 1.822 177.560 175.800 -0.104 0.000 1.097 143 F CA 1.576 59.535 58.000 -0.069 0.000 1.264 143 F CB -0.429 38.644 39.000 0.121 0.000 1.001 143 F HN 0.184 nan 8.300 nan 0.000 0.479 144 F N 0.128 119.871 119.950 -0.345 0.000 2.134 144 F HA -0.156 4.364 4.527 -0.012 0.000 0.299 144 F C 3.055 178.553 175.800 -0.503 0.000 1.097 144 F CA 1.811 59.345 58.000 -0.777 0.000 1.264 144 F CB -1.127 37.136 39.000 -1.229 0.000 1.001 144 F HN 0.111 nan 8.300 nan 0.000 0.479 145 S N -0.304 115.435 115.700 0.064 0.000 2.368 145 S HA -0.239 4.224 4.470 -0.011 0.000 0.224 145 S C 2.097 176.893 174.600 0.327 0.000 1.029 145 S CA 1.101 59.582 58.200 0.469 0.000 0.988 145 S CB -0.736 62.914 63.200 0.750 0.000 0.838 145 S HN 0.336 nan 8.310 nan 0.000 0.462 146 F N 2.367 122.171 119.950 -0.244 0.000 2.126 146 F HA 0.067 4.592 4.527 -0.003 0.000 0.299 146 F C 2.216 177.854 175.800 -0.270 0.000 1.096 146 F CA 1.570 59.177 58.000 -0.655 0.000 1.255 146 F CB -1.086 37.240 39.000 -1.124 0.000 0.997 146 F HN 0.268 nan 8.300 nan 0.000 0.479 147 G N -0.588 107.985 108.800 -0.378 0.000 2.408 147 G HA2 -0.154 3.800 3.960 -0.011 0.000 0.217 147 G HA3 -0.154 3.800 3.960 -0.011 0.000 0.217 147 G C 1.928 176.731 174.900 -0.162 0.000 1.150 147 G CA 0.612 45.495 45.100 -0.361 0.000 0.776 147 G HN 0.629 nan 8.290 nan 0.000 0.542 148 G N 1.021 109.854 108.800 0.054 0.000 2.408 148 G HA2 0.087 4.040 3.960 -0.011 0.000 0.217 148 G HA3 0.087 4.040 3.960 -0.011 0.000 0.217 148 G C 2.026 176.953 174.900 0.045 0.000 1.150 148 G CA 1.414 46.616 45.100 0.170 0.000 0.776 148 G HN 0.598 nan 8.290 nan 0.000 0.542 149 A N 0.395 123.242 122.820 0.046 0.000 1.902 149 A HA 0.054 4.367 4.320 -0.011 0.000 0.217 149 A C 2.327 179.840 177.584 -0.119 0.000 1.181 149 A CA 1.401 53.453 52.037 0.025 0.000 0.623 149 A CB -0.412 18.705 19.000 0.195 0.000 0.818 149 A HN 0.307 nan 8.150 nan 0.000 0.443 150 L N -0.462 120.587 121.223 -0.291 0.000 2.083 150 L HA -0.153 4.181 4.340 -0.011 0.000 0.209 150 L C 2.648 179.411 176.870 -0.178 0.000 1.083 150 L CA 1.430 56.099 54.840 -0.285 0.000 0.752 150 L CB -1.026 40.787 42.059 -0.409 0.000 0.899 150 L HN 0.530 nan 8.230 nan 0.000 0.433 151 C N -2.073 117.134 119.300 -0.156 0.000 2.432 151 C HA -0.140 4.313 4.460 -0.011 0.000 0.277 151 C C 2.762 177.621 174.990 -0.218 0.000 1.249 151 C CA 0.747 59.683 59.018 -0.137 0.000 1.725 151 C CB -0.736 26.971 27.740 -0.055 0.000 2.028 151 C HN 0.379 nan 8.230 nan 0.000 0.477 152 V N 0.846 120.594 119.914 -0.278 0.000 2.295 152 V HA -0.242 3.871 4.120 -0.011 0.000 0.246 152 V C 2.363 178.279 176.094 -0.298 0.000 1.049 152 V CA 2.126 64.124 62.300 -0.502 0.000 1.024 152 V CB -0.768 30.807 31.823 -0.414 0.000 0.648 152 V HN 0.606 nan 8.190 nan 0.000 0.447 153 E N 0.045 120.157 120.200 -0.146 0.000 2.085 153 E HA -0.191 4.153 4.350 -0.011 0.000 0.194 153 E C 2.405 178.971 176.600 -0.055 0.000 0.994 153 E CA 1.598 57.961 56.400 -0.062 0.000 0.801 153 E CB -0.253 29.434 29.700 -0.022 0.000 0.743 153 E HN 0.524 nan 8.360 nan 0.000 0.453 154 S N 0.464 116.114 115.700 -0.083 0.000 2.370 154 S HA -0.157 4.306 4.470 -0.011 0.000 0.226 154 S C 2.200 176.767 174.600 -0.055 0.000 1.033 154 S CA 1.120 59.279 58.200 -0.068 0.000 1.011 154 S CB -0.204 62.937 63.200 -0.098 0.000 0.852 154 S HN 0.072 nan 8.310 nan 0.000 0.457 155 V N 2.258 122.125 119.914 -0.079 0.000 2.358 155 V HA -0.145 3.969 4.120 -0.011 0.000 0.246 155 V C 1.924 178.054 176.094 0.058 0.000 1.047 155 V CA 1.686 63.983 62.300 -0.005 0.000 1.035 155 V CB -0.691 31.154 31.823 0.037 0.000 0.658 155 V HN 0.360 nan 8.190 nan 0.000 0.452 156 D N 0.153 120.587 120.400 0.057 0.000 2.263 156 D HA -0.116 4.517 4.640 -0.011 0.000 0.208 156 D C 1.906 178.237 176.300 0.051 0.000 0.971 156 D CA 1.018 55.072 54.000 0.089 0.000 0.867 156 D CB -0.155 40.699 40.800 0.090 0.000 0.929 156 D HN 0.425 nan 8.370 nan 0.000 0.492 157 K N 0.677 121.094 120.400 0.028 0.000 2.437 157 K HA 0.031 4.344 4.320 -0.011 0.000 0.198 157 K C -0.205 176.405 176.600 0.017 0.000 1.024 157 K CA -0.059 56.243 56.287 0.025 0.000 1.148 157 K CB 0.600 33.115 32.500 0.024 0.000 0.860 157 K HN -0.106 nan 8.250 nan 0.000 0.515 158 E N 0.156 120.365 120.200 0.016 0.000 2.297 158 E HA -0.232 4.111 4.350 -0.011 0.000 0.228 158 E C -0.423 176.173 176.600 -0.008 0.000 1.213 158 E CA 0.995 57.398 56.400 0.005 0.000 0.712 158 E CB -1.464 28.239 29.700 0.005 0.000 1.202 158 E HN 0.440 nan 8.360 nan 0.000 0.376 159 M N 0.015 119.604 119.600 -0.017 0.000 3.101 159 M HA 0.098 4.571 4.480 -0.011 0.000 0.307 159 M C 1.389 177.652 176.300 -0.060 0.000 1.315 159 M CA -0.068 55.213 55.300 -0.032 0.000 0.734 159 M CB 0.750 33.337 32.600 -0.022 0.000 1.392 159 M HN 0.023 nan 8.290 nan 0.000 0.496 160 Q N 0.576 120.340 119.800 -0.061 0.000 2.291 160 Q HA -0.120 4.213 4.340 -0.011 0.000 0.206 160 Q C 1.778 177.705 176.000 -0.122 0.000 0.976 160 Q CA 1.374 57.126 55.803 -0.085 0.000 0.875 160 Q CB 0.283 28.978 28.738 -0.072 0.000 0.927 160 Q HN 0.576 nan 8.270 nan 0.000 0.450 161 V N 0.390 120.238 119.914 -0.111 0.000 2.568 161 V HA -0.238 3.875 4.120 -0.011 0.000 0.253 161 V C 1.800 177.792 176.094 -0.171 0.000 1.072 161 V CA 1.555 63.778 62.300 -0.128 0.000 1.084 161 V CB -0.233 31.533 31.823 -0.096 0.000 0.676 161 V HN 0.468 nan 8.190 nan 0.000 0.469 162 L N -1.019 120.099 121.223 -0.175 0.000 2.376 162 L HA -0.076 4.258 4.340 -0.011 0.000 0.219 162 L C 2.386 179.091 176.870 -0.275 0.000 1.133 162 L CA 0.704 55.397 54.840 -0.245 0.000 0.816 162 L CB -0.493 41.448 42.059 -0.196 0.000 0.933 162 L HN 0.238 nan 8.230 nan 0.000 0.449 163 V N -0.943 118.842 119.914 -0.214 0.000 2.255 163 V HA -0.329 3.784 4.120 -0.011 0.000 0.247 163 V C 2.660 178.683 176.094 -0.119 0.000 1.051 163 V CA 2.151 64.348 62.300 -0.172 0.000 1.018 163 V CB -0.413 31.284 31.823 -0.209 0.000 0.641 163 V HN 0.417 nan 8.190 nan 0.000 0.445 164 S N -0.986 114.593 115.700 -0.202 0.000 2.370 164 S HA -0.260 4.203 4.470 -0.011 0.000 0.226 164 S C 2.220 176.731 174.600 -0.149 0.000 1.033 164 S CA 2.025 60.166 58.200 -0.098 0.000 1.011 164 S CB -0.303 62.796 63.200 -0.167 0.000 0.852 164 S HN 0.513 nan 8.310 nan 0.000 0.457 165 R N 0.032 120.324 120.500 -0.346 0.000 2.075 165 R HA 0.038 4.371 4.340 -0.011 0.000 0.232 165 R C 2.201 177.934 176.300 -0.944 0.000 1.126 165 R CA 1.524 57.232 56.100 -0.653 0.000 0.963 165 R CB -0.324 29.499 30.300 -0.794 0.000 0.858 165 R HN 0.451 nan 8.270 nan 0.000 0.435 166 I N 0.584 120.728 120.570 -0.710 0.000 2.226 166 I HA -0.245 3.918 4.170 -0.011 0.000 0.245 166 I C 2.519 178.477 176.117 -0.266 0.000 1.100 166 I CA 1.239 62.219 61.300 -0.533 0.000 1.374 166 I CB -0.324 37.490 38.000 -0.309 0.000 1.057 166 I HN 0.255 nan 8.210 nan 0.000 0.413 167 A N 0.055 122.810 122.820 -0.108 0.000 1.892 167 A HA -0.241 4.072 4.320 -0.011 0.000 0.218 167 A C 2.496 180.063 177.584 -0.030 0.000 1.188 167 A CA 2.472 54.493 52.037 -0.027 0.000 0.631 167 A CB -0.854 18.208 19.000 0.103 0.000 0.822 167 A HN 0.399 nan 8.150 nan 0.000 0.447 168 S N -1.464 114.199 115.700 -0.061 0.000 2.368 168 S HA -0.154 4.310 4.470 -0.011 0.000 0.224 168 S C 1.647 176.329 174.600 0.138 0.000 1.029 168 S CA 1.179 59.385 58.200 0.009 0.000 0.988 168 S CB -0.437 62.751 63.200 -0.021 0.000 0.838 168 S HN 0.758 nan 8.310 nan 0.000 0.462 169 W N 1.889 123.126 121.300 -0.105 0.000 2.335 169 W HA 0.023 4.676 4.660 -0.011 0.000 0.311 169 W C 2.344 178.932 176.519 0.115 0.000 1.213 169 W CA 0.411 57.718 57.345 -0.063 0.000 1.274 169 W CB -1.336 27.770 29.460 -0.590 0.000 1.148 169 W HN 0.324 nan 8.180 nan 0.000 0.498 170 M N -0.098 119.643 119.600 0.234 0.000 2.080 170 M HA -0.197 4.276 4.480 -0.011 0.000 0.260 170 M C 2.340 178.899 176.300 0.432 0.000 1.068 170 M CA 2.284 57.828 55.300 0.407 0.000 1.109 170 M CB -0.878 31.721 32.600 -0.001 0.000 1.342 170 M HN -0.041 nan 8.290 nan 0.000 0.405 171 A N -0.263 122.693 122.820 0.227 0.000 1.902 171 A HA -0.153 4.160 4.320 -0.011 0.000 0.217 171 A C 2.178 179.864 177.584 0.170 0.000 1.181 171 A CA 2.238 54.380 52.037 0.174 0.000 0.623 171 A CB -1.181 17.870 19.000 0.085 0.000 0.818 171 A HN 0.465 nan 8.150 nan 0.000 0.443 172 T N -1.626 113.025 114.554 0.162 0.000 2.684 172 T HA -0.198 4.145 4.350 -0.011 0.000 0.267 172 T C 1.814 176.610 174.700 0.161 0.000 1.036 172 T CA 1.831 63.966 62.100 0.060 0.000 1.148 172 T CB -0.447 68.325 68.868 -0.160 0.000 0.863 172 T HN 0.555 nan 8.240 nan 0.000 0.436 173 Y N 1.327 121.819 120.300 0.319 0.000 2.181 173 Y HA -0.071 4.472 4.550 -0.012 0.000 0.288 173 Y C 2.160 178.074 175.900 0.023 0.000 1.146 173 Y CA 0.904 59.195 58.100 0.319 0.000 1.164 173 Y CB -0.416 38.378 38.460 0.557 0.000 0.982 173 Y HN 0.105 nan 8.280 nan 0.000 0.515 174 L N 0.713 122.084 121.223 0.247 0.000 2.017 174 L HA -0.230 4.103 4.340 -0.011 0.000 0.208 174 L C 1.683 178.550 176.870 -0.005 0.000 1.073 174 L CA 2.324 57.190 54.840 0.044 0.000 0.745 174 L CB -1.233 40.956 42.059 0.216 0.000 0.894 174 L HN 0.259 nan 8.230 nan 0.000 0.432 175 N N -0.847 117.869 118.700 0.026 0.000 2.166 175 N HA -0.192 4.542 4.740 -0.011 0.000 0.186 175 N C 1.491 176.935 175.510 -0.111 0.000 1.019 175 N CA 1.206 54.247 53.050 -0.016 0.000 0.856 175 N CB -0.061 38.414 38.487 -0.020 0.000 0.993 175 N HN 0.485 nan 8.380 nan 0.000 0.426 176 D N -0.262 120.012 120.400 -0.211 0.000 2.106 176 D HA -0.060 4.573 4.640 -0.011 0.000 0.203 176 D C 1.422 177.455 176.300 -0.445 0.000 0.977 176 D CA 1.039 54.814 54.000 -0.374 0.000 0.844 176 D CB 0.160 40.597 40.800 -0.605 0.000 1.002 176 D HN 0.374 nan 8.370 nan 0.000 0.461 177 H N -0.425 118.388 119.070 -0.430 0.000 2.553 177 H HA 0.191 4.742 4.556 -0.008 0.000 0.276 177 H C 2.038 177.080 175.328 -0.476 0.000 0.979 177 H CA 0.263 55.986 56.048 -0.541 0.000 1.268 177 H CB 0.917 30.100 29.762 -0.965 0.000 1.450 177 H HN 0.147 nan 8.280 nan 0.000 0.527 178 L N -0.056 120.978 121.223 -0.314 0.000 2.388 178 L HA 0.048 4.382 4.340 -0.011 0.000 0.209 178 L C 2.411 179.198 176.870 -0.139 0.000 1.061 178 L CA 0.267 54.921 54.840 -0.310 0.000 0.834 178 L CB 0.108 41.938 42.059 -0.381 0.000 1.029 178 L HN 0.007 nan 8.230 nan 0.000 0.473 179 E N 1.341 121.487 120.200 -0.090 0.000 2.130 179 E HA -0.186 4.157 4.350 -0.011 0.000 0.196 179 E C -0.713 175.852 176.600 -0.058 0.000 0.998 179 E CA 1.769 58.144 56.400 -0.043 0.000 0.806 179 E CB -1.039 28.667 29.700 0.010 0.000 0.738 179 E HN 0.230 nan 8.360 nan 0.000 0.459 180 P HA -0.130 nan 4.420 nan 0.000 0.215 180 P C 0.862 178.130 177.300 -0.054 0.000 1.157 180 P CA 1.582 64.651 63.100 -0.052 0.000 0.868 180 P CB -0.306 31.366 31.700 -0.046 0.000 0.788 181 W N 0.082 121.251 121.300 -0.218 0.000 2.381 181 W HA -0.093 4.563 4.660 -0.005 0.000 0.301 181 W C 2.020 178.354 176.519 -0.308 0.000 1.205 181 W CA 1.157 58.349 57.345 -0.256 0.000 1.285 181 W CB -0.754 28.518 29.460 -0.313 0.000 1.133 181 W HN -0.222 nan 8.180 nan 0.000 0.521 182 I N 0.632 121.130 120.570 -0.121 0.000 2.151 182 I HA -0.411 3.752 4.170 -0.011 0.000 0.243 182 I C 2.634 178.581 176.117 -0.283 0.000 1.080 182 I CA 1.423 62.541 61.300 -0.304 0.000 1.339 182 I CB -0.745 37.045 38.000 -0.350 0.000 1.039 182 I HN 0.059 nan 8.210 nan 0.000 0.409 183 Q N 0.257 119.938 119.800 -0.198 0.000 2.084 183 Q HA -0.263 4.070 4.340 -0.011 0.000 0.202 183 Q C 2.073 177.962 176.000 -0.185 0.000 0.978 183 Q CA 1.610 57.330 55.803 -0.139 0.000 0.844 183 Q CB -0.441 28.250 28.738 -0.079 0.000 0.898 183 Q HN 0.494 nan 8.270 nan 0.000 0.426 184 E N 0.969 121.008 120.200 -0.269 0.000 2.204 184 E HA -0.106 4.238 4.350 -0.011 0.000 0.195 184 E C 0.722 177.104 176.600 -0.363 0.000 0.990 184 E CA 0.879 57.103 56.400 -0.292 0.000 0.821 184 E CB 0.051 29.561 29.700 -0.316 0.000 0.750 184 E HN 0.239 nan 8.360 nan 0.000 0.477 185 N N -0.884 117.505 118.700 -0.519 0.000 2.273 185 N HA 0.149 4.882 4.740 -0.011 0.000 0.231 185 N C 0.125 175.570 175.510 -0.109 0.000 1.134 185 N CA 0.606 53.375 53.050 -0.469 0.000 0.856 185 N CB 1.359 39.204 38.487 -1.070 0.000 1.068 185 N HN 0.289 nan 8.380 nan 0.000 0.510 186 G N 0.249 109.004 108.800 -0.075 0.000 2.179 186 G HA2 -0.146 3.808 3.960 -0.011 0.000 0.220 186 G HA3 -0.146 3.808 3.960 -0.011 0.000 0.220 186 G C 0.497 175.430 174.900 0.056 0.000 0.990 186 G CA 0.094 45.201 45.100 0.011 0.000 0.646 186 G HN 0.702 nan 8.290 nan 0.000 0.517 187 G N -1.559 107.269 108.800 0.047 0.000 2.796 187 G HA2 -0.144 3.809 3.960 -0.011 0.000 0.226 187 G HA3 -0.144 3.809 3.960 -0.011 0.000 0.226 187 G C 0.697 175.677 174.900 0.132 0.000 1.381 187 G CA 0.484 45.615 45.100 0.053 0.000 0.867 187 G HN 1.009 nan 8.290 nan 0.000 0.552 188 W N -0.234 121.185 121.300 0.199 0.000 2.387 188 W HA 0.019 4.672 4.660 -0.012 0.000 0.272 188 W C 2.321 178.891 176.519 0.086 0.000 1.224 188 W CA 0.990 58.425 57.345 0.150 0.000 1.210 188 W CB -0.052 29.461 29.460 0.088 0.000 1.125 188 W HN 0.590 nan 8.180 nan 0.000 0.572 189 D N -0.608 119.942 120.400 0.250 0.000 2.149 189 D HA -0.170 4.463 4.640 -0.011 0.000 0.198 189 D C 2.037 178.373 176.300 0.060 0.000 0.990 189 D CA 1.981 56.064 54.000 0.137 0.000 0.839 189 D CB -0.867 39.989 40.800 0.094 0.000 0.948 189 D HN 0.072 nan 8.370 nan 0.000 0.460 190 T N 0.280 114.847 114.554 0.022 0.000 2.788 190 T HA -0.139 4.205 4.350 -0.011 0.000 0.268 190 T C 1.669 176.165 174.700 -0.340 0.000 1.044 190 T CA 0.545 62.593 62.100 -0.088 0.000 1.139 190 T CB -0.398 68.499 68.868 0.048 0.000 0.867 190 T HN 0.141 nan 8.240 nan 0.000 0.454 191 F N 1.860 121.423 119.950 -0.644 0.000 2.102 191 F HA -0.135 4.384 4.527 -0.013 0.000 0.298 191 F C 2.191 177.900 175.800 -0.151 0.000 1.105 191 F CA 0.895 58.491 58.000 -0.673 0.000 1.239 191 F CB -0.492 38.312 39.000 -0.326 0.000 0.991 191 F HN -0.088 nan 8.300 nan 0.000 0.474 192 V N 0.529 120.479 119.914 0.061 0.000 2.343 192 V HA -0.309 3.804 4.120 -0.011 0.000 0.247 192 V C 2.037 178.082 176.094 -0.083 0.000 1.051 192 V CA 2.146 64.447 62.300 0.002 0.000 1.036 192 V CB -0.813 31.055 31.823 0.074 0.000 0.654 192 V HN 0.286 nan 8.190 nan 0.000 0.451 193 D N 0.206 120.553 120.400 -0.089 0.000 2.149 193 D HA -0.139 4.494 4.640 -0.011 0.000 0.198 193 D C 2.040 178.251 176.300 -0.148 0.000 0.990 193 D CA 1.302 55.246 54.000 -0.094 0.000 0.839 193 D CB -0.133 40.622 40.800 -0.075 0.000 0.948 193 D HN 0.370 nan 8.370 nan 0.000 0.460 194 L N -1.429 119.650 121.223 -0.240 0.000 2.249 194 L HA -0.027 4.306 4.340 -0.011 0.000 0.207 194 L C 1.524 178.129 176.870 -0.441 0.000 1.090 194 L CA 0.667 55.306 54.840 -0.334 0.000 0.802 194 L CB -0.126 41.675 42.059 -0.430 0.000 0.947 194 L HN 0.022 nan 8.230 nan 0.000 0.453 195 Y N 0.046 120.086 120.300 -0.433 0.000 2.467 195 Y HA 0.378 4.921 4.550 -0.013 0.000 0.250 195 Y C 1.391 177.154 175.900 -0.227 0.000 1.155 195 Y CA 0.274 58.132 58.100 -0.403 0.000 1.249 195 Y CB 0.610 38.609 38.460 -0.769 0.000 1.146 195 Y HN 0.202 nan 8.280 nan 0.000 0.524 196 G N 0.000 108.758 108.800 -0.071 0.000 5.446 196 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 196 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 196 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925