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 3std_1_C DATA FIRST_RESID 2 DATA SEQUENCE GXXXXXXXEI TFSDYLGLMT CVYEWADSYD SKDWDRLRKV IAPTLRIDYR DATA SEQUENCE SFLDKLWEAM PAEEFVGMVS SKQVLGDPTL RTQHFIGGTR WEKVSEDEVI DATA SEQUENCE GYHQLRVPHQ RYKDTTMKEV TMKGHAHSAN LHWYKKIDGV WKFAGLKPDI DATA SEQUENCE RWGEFDFDRI FEDGRETFG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 nan 174.900 nan 0.000 0.946 2 G CA 0.000 45.129 45.100 0.048 0.000 0.502 11 I N -1.065 119.485 120.570 -0.035 0.000 2.945 11 I HA 0.440 4.610 4.170 0.001 0.000 0.292 11 I C 0.636 176.717 176.117 -0.059 0.000 1.093 11 I CA -0.331 60.913 61.300 -0.093 0.000 1.336 11 I CB 0.733 38.553 38.000 -0.299 0.000 1.435 11 I HN 0.509 nan 8.210 nan 0.000 0.593 12 T N 0.733 115.269 114.554 -0.030 0.000 2.881 12 T HA 0.265 4.615 4.350 0.001 0.000 0.278 12 T C 0.553 175.270 174.700 0.028 0.000 0.982 12 T CA -0.396 61.719 62.100 0.024 0.000 0.989 12 T CB 1.179 70.082 68.868 0.059 0.000 1.058 12 T HN 0.655 nan 8.240 nan 0.000 0.529 13 F N 0.773 120.696 119.950 -0.045 0.000 2.171 13 F HA 0.008 4.535 4.527 0.001 0.000 0.300 13 F C 2.723 178.540 175.800 0.029 0.000 1.090 13 F CA 1.760 59.744 58.000 -0.026 0.000 1.293 13 F CB -0.802 38.178 39.000 -0.034 0.000 1.013 13 F HN 0.639 nan 8.300 nan 0.000 0.486 14 S N -0.078 115.582 115.700 -0.068 0.000 2.368 14 S HA -0.197 4.274 4.470 0.001 0.000 0.225 14 S C 1.844 176.362 174.600 -0.136 0.000 1.030 14 S CA 1.728 59.853 58.200 -0.123 0.000 0.999 14 S CB -0.550 62.660 63.200 0.015 0.000 0.844 14 S HN 0.463 nan 8.310 nan 0.000 0.459 15 D N -0.158 120.191 120.400 -0.085 0.000 2.097 15 D HA -0.115 4.526 4.640 0.001 0.000 0.195 15 D C 1.621 177.634 176.300 -0.478 0.000 0.989 15 D CA 1.311 55.213 54.000 -0.164 0.000 0.827 15 D CB -0.670 39.987 40.800 -0.238 0.000 0.966 15 D HN 0.581 nan 8.370 nan 0.000 0.456 16 Y N 1.711 121.640 120.300 -0.618 0.000 2.114 16 Y HA -0.244 4.307 4.550 0.001 0.000 0.282 16 Y C 2.274 177.828 175.900 -0.577 0.000 1.165 16 Y CA 1.484 59.154 58.100 -0.718 0.000 1.148 16 Y CB -0.522 37.614 38.460 -0.540 0.000 0.972 16 Y HN -0.071 nan 8.280 nan 0.000 0.504 17 L N -0.605 120.265 121.223 -0.588 0.000 2.012 17 L HA -0.215 4.126 4.340 0.001 0.000 0.210 17 L C 2.750 179.404 176.870 -0.361 0.000 1.073 17 L CA 1.445 55.980 54.840 -0.508 0.000 0.748 17 L CB -1.312 40.484 42.059 -0.438 0.000 0.891 17 L HN 0.431 nan 8.230 nan 0.000 0.431 18 G N -0.097 108.548 108.800 -0.257 0.000 2.408 18 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 18 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 18 G C 1.639 176.441 174.900 -0.164 0.000 1.150 18 G CA 0.454 45.499 45.100 -0.090 0.000 0.776 18 G HN 0.219 nan 8.290 nan 0.000 0.542 19 L N -0.120 120.832 121.223 -0.452 0.000 2.093 19 L HA -0.013 4.328 4.340 0.001 0.000 0.208 19 L C 2.992 179.644 176.870 -0.363 0.000 1.085 19 L CA 0.569 55.052 54.840 -0.595 0.000 0.755 19 L CB -0.262 41.113 42.059 -1.140 0.000 0.904 19 L HN 0.120 nan 8.230 nan 0.000 0.435 20 M N -0.868 118.475 119.600 -0.428 0.000 2.175 20 M HA -0.123 4.358 4.480 0.001 0.000 0.264 20 M C 2.371 178.618 176.300 -0.089 0.000 1.063 20 M CA 1.664 56.807 55.300 -0.262 0.000 1.119 20 M CB -1.330 30.972 32.600 -0.497 0.000 1.377 20 M HN 0.174 nan 8.290 nan 0.000 0.415 21 T N -0.094 114.392 114.554 -0.114 0.000 2.746 21 T HA -0.179 4.172 4.350 0.001 0.000 0.267 21 T C 2.023 176.781 174.700 0.096 0.000 1.039 21 T CA 1.602 63.694 62.100 -0.014 0.000 1.142 21 T CB -0.535 68.313 68.868 -0.033 0.000 0.866 21 T HN 0.524 nan 8.240 nan 0.000 0.444 22 C N 0.699 120.054 119.300 0.091 0.000 2.436 22 C HA 0.005 4.466 4.460 0.001 0.000 0.277 22 C C 2.783 177.933 174.990 0.267 0.000 1.241 22 C CA 0.817 59.956 59.018 0.202 0.000 1.721 22 C CB -1.235 26.657 27.740 0.254 0.000 2.043 22 C HN 0.382 nan 8.230 nan 0.000 0.472 23 V N -0.247 119.808 119.914 0.236 0.000 2.515 23 V HA -0.125 3.996 4.120 0.001 0.000 0.250 23 V C 2.040 178.271 176.094 0.229 0.000 1.058 23 V CA 2.325 64.774 62.300 0.249 0.000 1.064 23 V CB -0.924 30.952 31.823 0.089 0.000 0.675 23 V HN 0.753 nan 8.190 nan 0.000 0.461 24 Y N 1.094 121.433 120.300 0.065 0.000 2.145 24 Y HA -0.173 4.377 4.550 0.001 0.000 0.286 24 Y C 2.534 178.450 175.900 0.026 0.000 1.145 24 Y CA 2.275 60.392 58.100 0.029 0.000 1.148 24 Y CB -0.122 38.333 38.460 -0.009 0.000 0.981 24 Y HN 0.284 nan 8.280 nan 0.000 0.507 25 E N -0.490 119.846 120.200 0.226 0.000 2.110 25 E HA -0.250 4.100 4.350 0.001 0.000 0.193 25 E C 1.867 178.452 176.600 -0.025 0.000 0.988 25 E CA 1.315 57.781 56.400 0.110 0.000 0.804 25 E CB -0.941 28.851 29.700 0.153 0.000 0.745 25 E HN 0.766 nan 8.360 nan 0.000 0.458 26 W N 1.764 122.940 121.300 -0.206 0.000 2.353 26 W HA -0.204 4.457 4.660 0.002 0.000 0.319 26 W C 2.398 178.543 176.519 -0.624 0.000 1.207 26 W CA 2.618 59.699 57.345 -0.441 0.000 1.291 26 W CB -0.539 28.581 29.460 -0.568 0.000 1.159 26 W HN 0.025 nan 8.180 nan 0.000 0.478 27 A N -0.141 122.370 122.820 -0.515 0.000 1.877 27 A HA -0.232 4.089 4.320 0.001 0.000 0.216 27 A C 1.726 178.975 177.584 -0.559 0.000 1.186 27 A CA 2.250 53.836 52.037 -0.751 0.000 0.620 27 A CB -1.290 17.579 19.000 -0.220 0.000 0.822 27 A HN 0.407 nan 8.150 nan 0.000 0.443 28 D N -0.578 119.524 120.400 -0.496 0.000 2.224 28 D HA -0.105 4.535 4.640 0.001 0.000 0.205 28 D C 2.283 178.404 176.300 -0.299 0.000 0.965 28 D CA 1.464 55.220 54.000 -0.408 0.000 0.852 28 D CB 0.034 40.505 40.800 -0.548 0.000 0.947 28 D HN 0.498 nan 8.370 nan 0.000 0.494 29 S N -1.022 114.500 115.700 -0.297 0.000 2.406 29 S HA -0.177 4.294 4.470 0.001 0.000 0.228 29 S C 1.938 176.337 174.600 -0.335 0.000 1.020 29 S CA 0.456 58.490 58.200 -0.277 0.000 0.965 29 S CB -0.673 62.428 63.200 -0.166 0.000 0.798 29 S HN 0.200 nan 8.310 nan 0.000 0.488 30 Y N 2.819 122.807 120.300 -0.520 0.000 2.114 30 Y HA -0.024 4.526 4.550 0.001 0.000 0.284 30 Y C 2.357 178.055 175.900 -0.336 0.000 1.143 30 Y CA 0.837 58.655 58.100 -0.471 0.000 1.135 30 Y CB -0.948 36.991 38.460 -0.869 0.000 0.980 30 Y HN 0.292 nan 8.280 nan 0.000 0.499 31 D N -1.125 119.211 120.400 -0.106 0.000 2.144 31 D HA -0.107 4.534 4.640 0.001 0.000 0.200 31 D C 2.078 178.292 176.300 -0.143 0.000 0.978 31 D CA 1.442 55.401 54.000 -0.068 0.000 0.833 31 D CB -0.265 40.501 40.800 -0.055 0.000 0.961 31 D HN 0.183 nan 8.370 nan 0.000 0.470 32 S N -0.171 115.394 115.700 -0.225 0.000 2.527 32 S HA 0.004 4.475 4.470 0.001 0.000 0.222 32 S C 0.564 174.940 174.600 -0.373 0.000 0.985 32 S CA -0.054 57.999 58.200 -0.245 0.000 0.921 32 S CB 0.213 63.276 63.200 -0.228 0.000 0.772 32 S HN 0.238 nan 8.310 nan 0.000 0.529 33 K N 1.297 121.349 120.400 -0.580 0.000 3.071 33 K HA -0.168 4.153 4.320 0.001 0.000 0.265 33 K C -0.872 174.906 176.600 -1.370 0.000 1.060 33 K CA 0.595 56.267 56.287 -1.025 0.000 0.767 33 K CB -1.300 30.977 32.500 -0.372 0.000 1.241 33 K HN 0.258 nan 8.250 nan 0.000 0.486 34 D N -0.093 119.659 120.400 -1.079 0.000 2.485 34 D HA 0.126 4.767 4.640 0.001 0.000 0.221 34 D C 0.552 176.473 176.300 -0.631 0.000 1.112 34 D CA -0.534 53.048 54.000 -0.696 0.000 0.911 34 D CB 0.067 40.654 40.800 -0.355 0.000 1.019 34 D HN 0.224 nan 8.370 nan 0.000 0.516 35 W N 1.839 123.111 121.300 -0.048 0.000 2.465 35 W HA -0.049 4.613 4.660 0.002 0.000 0.268 35 W C 1.632 178.141 176.519 -0.017 0.000 1.242 35 W CA -0.388 56.929 57.345 -0.047 0.000 1.248 35 W CB 0.306 29.726 29.460 -0.066 0.000 1.118 35 W HN 0.267 nan 8.180 nan 0.000 0.587 36 D N 0.372 120.833 120.400 0.102 0.000 2.149 36 D HA -0.124 4.517 4.640 0.001 0.000 0.201 36 D C 2.241 178.578 176.300 0.062 0.000 0.972 36 D CA 1.195 55.243 54.000 0.080 0.000 0.835 36 D CB -0.308 40.517 40.800 0.041 0.000 0.966 36 D HN 0.337 nan 8.370 nan 0.000 0.476 37 R N 0.349 120.860 120.500 0.019 0.000 2.193 37 R HA 0.008 4.349 4.340 0.001 0.000 0.213 37 R C 2.073 178.412 176.300 0.065 0.000 1.055 37 R CA 0.421 56.537 56.100 0.026 0.000 0.995 37 R CB -0.519 29.776 30.300 -0.008 0.000 0.893 37 R HN 0.129 nan 8.270 nan 0.000 0.459 38 L N 1.601 122.883 121.223 0.099 0.000 2.072 38 L HA 0.007 4.348 4.340 0.001 0.000 0.205 38 L C 2.308 179.292 176.870 0.189 0.000 1.079 38 L CA 1.478 56.419 54.840 0.168 0.000 0.752 38 L CB -0.288 41.950 42.059 0.298 0.000 0.906 38 L HN 0.007 nan 8.230 nan 0.000 0.436 39 R N -0.247 120.357 120.500 0.174 0.000 2.105 39 R HA -0.164 4.177 4.340 0.001 0.000 0.239 39 R C 2.148 178.527 176.300 0.132 0.000 1.135 39 R CA 1.695 57.887 56.100 0.153 0.000 0.967 39 R CB -0.309 30.066 30.300 0.125 0.000 0.861 39 R HN 0.390 nan 8.270 nan 0.000 0.442 40 K N 0.337 120.804 120.400 0.112 0.000 2.362 40 K HA -0.063 4.258 4.320 0.001 0.000 0.200 40 K C 1.754 178.426 176.600 0.120 0.000 1.046 40 K CA 1.264 57.610 56.287 0.098 0.000 0.952 40 K CB 0.274 32.820 32.500 0.076 0.000 0.753 40 K HN 0.208 nan 8.250 nan 0.000 0.466 41 V N -1.166 118.840 119.914 0.153 0.000 3.578 41 V HA 0.230 4.351 4.120 0.001 0.000 0.290 41 V C 0.601 176.850 176.094 0.257 0.000 1.376 41 V CA -0.504 61.913 62.300 0.195 0.000 1.083 41 V CB -0.605 31.340 31.823 0.203 0.000 0.911 41 V HN 0.130 nan 8.190 nan 0.000 0.433 42 I N -0.437 120.281 120.570 0.248 0.000 2.566 42 I HA 0.907 5.078 4.170 0.001 0.000 0.303 42 I C 0.503 176.732 176.117 0.185 0.000 0.983 42 I CA -0.643 60.830 61.300 0.287 0.000 1.235 42 I CB 1.480 39.681 38.000 0.336 0.000 1.386 42 I HN 0.064 nan 8.210 nan 0.000 0.494 43 A N 4.859 127.765 122.820 0.144 0.000 2.313 43 A HA 0.476 4.797 4.320 0.001 0.000 0.261 43 A C -1.644 175.969 177.584 0.048 0.000 1.090 43 A CA -1.257 50.821 52.037 0.068 0.000 0.807 43 A CB -0.431 18.580 19.000 0.019 0.000 1.055 43 A HN 0.747 nan 8.150 nan 0.000 0.492 44 P HA -0.048 nan 4.420 nan 0.000 0.216 44 P C 0.449 177.751 177.300 0.003 0.000 1.150 44 P CA 2.043 65.154 63.100 0.018 0.000 0.837 44 P CB 0.026 31.729 31.700 0.006 0.000 0.786 45 T N -3.389 111.148 114.554 -0.027 0.000 2.909 45 T HA 0.685 5.036 4.350 0.001 0.000 0.299 45 T C -0.944 173.688 174.700 -0.112 0.000 1.073 45 T CA -0.867 61.200 62.100 -0.055 0.000 0.999 45 T CB 1.416 70.251 68.868 -0.054 0.000 1.098 45 T HN -0.295 nan 8.240 nan 0.000 0.477 46 L N 1.083 122.210 121.223 -0.160 0.000 2.371 46 L HA 0.657 4.998 4.340 0.001 0.000 0.262 46 L C 0.077 176.783 176.870 -0.273 0.000 1.006 46 L CA -1.052 53.627 54.840 -0.267 0.000 0.818 46 L CB 2.113 43.937 42.059 -0.391 0.000 1.354 46 L HN 0.760 nan 8.230 nan 0.000 0.415 47 R N 2.391 122.685 120.500 -0.344 0.000 2.204 47 R HA 0.506 4.847 4.340 0.001 0.000 0.341 47 R C -1.240 174.942 176.300 -0.196 0.000 1.035 47 R CA -0.487 55.414 56.100 -0.331 0.000 0.887 47 R CB 0.389 30.274 30.300 -0.691 0.000 1.114 47 R HN 0.464 nan 8.270 nan 0.000 0.473 48 I N 4.440 124.942 120.570 -0.112 0.000 2.310 48 I HA 0.128 4.299 4.170 0.001 0.000 0.287 48 I C -0.246 175.915 176.117 0.072 0.000 1.073 48 I CA -0.549 60.660 61.300 -0.152 0.000 1.216 48 I CB 0.900 38.642 38.000 -0.430 0.000 1.415 48 I HN 0.551 nan 8.210 nan 0.000 0.480 49 D N 6.388 126.893 120.400 0.175 0.000 2.479 49 D HA 0.116 4.757 4.640 0.001 0.000 0.218 49 D C -0.164 176.406 176.300 0.449 0.000 1.131 49 D CA -0.259 53.919 54.000 0.296 0.000 0.916 49 D CB 0.382 41.397 40.800 0.359 0.000 1.022 49 D HN 0.210 nan 8.370 nan 0.000 0.515 50 Y N 2.211 122.748 120.300 0.395 0.000 2.746 50 Y HA 0.251 4.801 4.550 0.001 0.000 0.312 50 Y C 1.885 177.974 175.900 0.316 0.000 1.117 50 Y CA -0.504 57.841 58.100 0.408 0.000 1.324 50 Y CB -0.075 38.715 38.460 0.549 0.000 1.173 50 Y HN 0.298 nan 8.280 nan 0.000 0.529 51 R N -0.898 119.828 120.500 0.377 0.000 2.105 51 R HA -0.129 4.212 4.340 0.001 0.000 0.239 51 R C 2.078 178.514 176.300 0.227 0.000 1.135 51 R CA 1.674 57.920 56.100 0.243 0.000 0.967 51 R CB 0.006 30.411 30.300 0.175 0.000 0.861 51 R HN 0.136 nan 8.270 nan 0.000 0.442 52 S N 0.211 116.072 115.700 0.267 0.000 2.357 52 S HA -0.092 4.379 4.470 0.001 0.000 0.221 52 S C 1.434 176.205 174.600 0.285 0.000 1.031 52 S CA 0.887 59.233 58.200 0.244 0.000 0.982 52 S CB -0.220 63.127 63.200 0.244 0.000 0.853 52 S HN 0.251 nan 8.310 nan 0.000 0.458 53 F N 2.524 122.578 119.950 0.173 0.000 2.128 53 F HA 0.077 4.605 4.527 0.002 0.000 0.295 53 F C 1.064 176.943 175.800 0.132 0.000 1.100 53 F CA 0.860 58.943 58.000 0.139 0.000 1.260 53 F CB -0.033 39.006 39.000 0.066 0.000 1.009 53 F HN 0.182 nan 8.300 nan 0.000 0.476 54 L N -3.091 118.167 121.223 0.059 0.000 3.358 54 L HA 0.466 4.807 4.340 0.001 0.000 0.301 54 L C -0.632 176.280 176.870 0.071 0.000 1.276 54 L CA -0.618 54.194 54.840 -0.047 0.000 1.028 54 L CB -0.256 41.781 42.059 -0.037 0.000 1.421 54 L HN -0.057 nan 8.230 nan 0.000 0.604 55 D N -0.044 120.420 120.400 0.106 0.000 2.870 55 D HA -0.212 4.429 4.640 0.001 0.000 0.228 55 D C -0.047 176.277 176.300 0.040 0.000 1.147 55 D CA 1.077 55.120 54.000 0.073 0.000 0.757 55 D CB -0.863 39.953 40.800 0.028 0.000 1.091 55 D HN 0.672 nan 8.370 nan 0.000 0.429 56 K N -0.350 120.097 120.400 0.078 0.000 2.469 56 K HA 0.667 4.988 4.320 0.001 0.000 0.254 56 K C -0.844 175.730 176.600 -0.044 0.000 0.939 56 K CA -1.001 55.223 56.287 -0.106 0.000 0.812 56 K CB 2.633 34.915 32.500 -0.363 0.000 1.301 56 K HN -0.024 nan 8.250 nan 0.000 0.433 57 L N 1.662 122.776 121.223 -0.182 0.000 2.381 57 L HA 0.528 4.869 4.340 0.001 0.000 0.274 57 L C -1.816 174.979 176.870 -0.124 0.000 0.988 57 L CA -0.214 54.611 54.840 -0.026 0.000 0.824 57 L CB 1.095 43.160 42.059 0.010 0.000 1.263 57 L HN 0.615 nan 8.230 nan 0.000 0.410 58 W N 5.586 126.853 121.300 -0.054 0.000 2.329 58 W HA 0.360 5.021 4.660 0.002 0.000 0.312 58 W C 0.519 176.969 176.519 -0.116 0.000 1.054 58 W CA -0.403 56.900 57.345 -0.070 0.000 1.245 58 W CB 1.849 31.262 29.460 -0.080 0.000 1.255 58 W HN 0.763 nan 8.180 nan 0.000 0.436 59 E N 2.605 122.849 120.200 0.073 0.000 2.158 59 E HA 0.038 4.389 4.350 0.001 0.000 0.191 59 E C 0.850 177.411 176.600 -0.065 0.000 0.982 59 E CA 0.563 56.939 56.400 -0.040 0.000 0.823 59 E CB 0.383 30.051 29.700 -0.055 0.000 0.766 59 E HN 0.283 nan 8.360 nan 0.000 0.468 60 A N 1.305 124.127 122.820 0.003 0.000 3.307 60 A HA 0.290 4.611 4.320 0.001 0.000 0.289 60 A C -0.681 176.914 177.584 0.018 0.000 1.138 60 A CA -0.478 51.543 52.037 -0.027 0.000 0.860 60 A CB 0.069 19.049 19.000 -0.033 0.000 1.318 60 A HN 0.105 nan 8.150 nan 0.000 0.551 61 M N 2.497 122.094 119.600 -0.004 0.000 2.120 61 M HA 0.371 4.852 4.480 0.001 0.000 0.354 61 M C -2.597 173.684 176.300 -0.030 0.000 1.287 61 M CA -1.753 53.537 55.300 -0.018 0.000 1.103 61 M CB 0.920 33.411 32.600 -0.182 0.000 1.623 61 M HN 0.179 nan 8.290 nan 0.000 0.471 62 P HA 0.023 nan 4.420 nan 0.000 0.266 62 P C -0.219 177.106 177.300 0.041 0.000 1.195 62 P CA 0.152 63.262 63.100 0.017 0.000 0.768 62 P CB 0.653 32.369 31.700 0.026 0.000 0.838 63 A N 3.894 126.748 122.820 0.056 0.000 1.896 63 A HA -0.282 4.039 4.320 0.001 0.000 0.220 63 A C 2.012 179.668 177.584 0.121 0.000 1.206 63 A CA 1.760 53.867 52.037 0.115 0.000 0.647 63 A CB -1.155 17.907 19.000 0.105 0.000 0.828 63 A HN 0.506 nan 8.150 nan 0.000 0.455 64 E N -0.274 119.965 120.200 0.065 0.000 2.153 64 E HA -0.156 4.195 4.350 0.001 0.000 0.194 64 E C 2.031 178.628 176.600 -0.007 0.000 0.988 64 E CA 1.151 57.568 56.400 0.029 0.000 0.811 64 E CB -0.268 29.445 29.700 0.021 0.000 0.746 64 E HN 0.648 nan 8.360 nan 0.000 0.466 65 E N -0.143 120.061 120.200 0.007 0.000 2.106 65 E HA -0.131 4.220 4.350 0.001 0.000 0.192 65 E C 1.943 178.493 176.600 -0.084 0.000 0.984 65 E CA 0.351 56.735 56.400 -0.026 0.000 0.806 65 E CB -0.490 29.208 29.700 -0.003 0.000 0.750 65 E HN 0.245 nan 8.360 nan 0.000 0.458 66 F N 1.705 121.541 119.950 -0.190 0.000 2.102 66 F HA -0.181 4.347 4.527 0.001 0.000 0.298 66 F C 2.188 177.846 175.800 -0.237 0.000 1.105 66 F CA 0.907 58.763 58.000 -0.240 0.000 1.239 66 F CB -0.348 38.568 39.000 -0.139 0.000 0.991 66 F HN -0.217 nan 8.300 nan 0.000 0.474 67 V N 0.453 120.209 119.914 -0.264 0.000 2.343 67 V HA -0.231 3.890 4.120 0.001 0.000 0.247 67 V C 2.781 178.555 176.094 -0.532 0.000 1.051 67 V CA 1.898 63.960 62.300 -0.397 0.000 1.036 67 V CB -1.703 30.044 31.823 -0.127 0.000 0.654 67 V HN 0.539 nan 8.190 nan 0.000 0.451 68 G N -0.783 107.808 108.800 -0.350 0.000 2.422 68 G HA2 -0.335 3.625 3.960 0.001 0.000 0.218 68 G HA3 -0.335 3.625 3.960 0.001 0.000 0.218 68 G C 1.630 176.293 174.900 -0.394 0.000 1.146 68 G CA 1.243 46.159 45.100 -0.307 0.000 0.769 68 G HN 0.474 nan 8.290 nan 0.000 0.547 69 M N 1.052 120.343 119.600 -0.516 0.000 2.077 69 M HA -0.067 4.414 4.480 0.001 0.000 0.261 69 M C 2.682 178.449 176.300 -0.889 0.000 1.070 69 M CA 2.118 56.928 55.300 -0.816 0.000 1.125 69 M CB -0.157 31.878 32.600 -0.940 0.000 1.339 69 M HN 0.170 nan 8.290 nan 0.000 0.409 70 V N -1.143 118.196 119.914 -0.959 0.000 2.626 70 V HA -0.110 4.011 4.120 0.001 0.000 0.252 70 V C 1.973 177.460 176.094 -1.012 0.000 1.067 70 V CA 1.966 63.678 62.300 -0.979 0.000 1.081 70 V CB -1.632 29.488 31.823 -1.171 0.000 0.686 70 V HN 0.710 nan 8.190 nan 0.000 0.468 71 S N 1.155 116.123 115.700 -1.220 0.000 2.593 71 S HA 0.143 4.614 4.470 0.001 0.000 0.217 71 S C 1.083 175.331 174.600 -0.587 0.000 0.966 71 S CA 0.187 57.549 58.200 -1.397 0.000 0.914 71 S CB -0.850 61.090 63.200 -2.100 0.000 0.776 71 S HN 0.993 nan 8.310 nan 0.000 0.523 72 S N 1.143 116.609 115.700 -0.389 0.000 2.584 72 S HA 0.285 4.756 4.470 0.001 0.000 0.270 72 S C 0.837 175.421 174.600 -0.028 0.000 1.346 72 S CA -0.721 57.408 58.200 -0.118 0.000 1.018 72 S CB 0.949 64.199 63.200 0.082 0.000 0.899 72 S HN 0.364 nan 8.310 nan 0.000 0.542 73 K N 0.549 120.968 120.400 0.031 0.000 2.209 73 K HA -0.124 4.197 4.320 0.001 0.000 0.204 73 K C 1.694 178.356 176.600 0.105 0.000 1.048 73 K CA 1.311 57.635 56.287 0.063 0.000 0.940 73 K CB -0.198 32.333 32.500 0.052 0.000 0.729 73 K HN 0.751 nan 8.250 nan 0.000 0.451 74 Q N -0.164 119.720 119.800 0.139 0.000 2.403 74 Q HA 0.017 4.358 4.340 0.001 0.000 0.203 74 Q C 0.896 177.060 176.000 0.274 0.000 0.932 74 Q CA 0.048 55.968 55.803 0.195 0.000 0.945 74 Q CB 0.722 29.573 28.738 0.188 0.000 1.045 74 Q HN 0.095 nan 8.270 nan 0.000 0.511 75 V N -0.896 119.127 119.914 0.182 0.000 5.812 75 V HA 0.054 4.175 4.120 0.001 0.000 0.138 75 V C 1.221 177.446 176.094 0.217 0.000 1.053 75 V CA -0.329 62.037 62.300 0.109 0.000 1.322 75 V CB -0.120 31.561 31.823 -0.237 0.000 2.412 75 V HN 0.101 nan 8.190 nan 0.000 0.316 76 L N 0.767 121.998 121.223 0.012 0.000 2.567 76 L HA 0.242 4.583 4.340 0.001 0.000 0.225 76 L C 2.211 179.203 176.870 0.203 0.000 1.119 76 L CA 0.982 55.904 54.840 0.136 0.000 0.871 76 L CB -0.512 41.590 42.059 0.072 0.000 1.036 76 L HN 0.709 nan 8.230 nan 0.000 0.459 77 G N -0.821 108.035 108.800 0.095 0.000 2.598 77 G HA2 -0.192 3.769 3.960 0.001 0.000 0.215 77 G HA3 -0.192 3.769 3.960 0.001 0.000 0.215 77 G C 0.456 175.440 174.900 0.141 0.000 1.131 77 G CA -0.077 45.115 45.100 0.153 0.000 0.785 77 G HN 0.210 nan 8.290 nan 0.000 0.539 78 D N 0.994 121.470 120.400 0.127 0.000 2.382 78 D HA 0.091 4.732 4.640 0.001 0.000 0.259 78 D C -0.825 175.532 176.300 0.094 0.000 1.224 78 D CA -2.129 51.934 54.000 0.105 0.000 0.894 78 D CB 1.741 42.608 40.800 0.112 0.000 1.127 78 D HN 0.107 nan 8.370 nan 0.000 0.487 79 P HA -0.082 nan 4.420 nan 0.000 0.230 79 P C 0.765 178.074 177.300 0.016 0.000 1.158 79 P CA 0.796 63.915 63.100 0.032 0.000 0.769 79 P CB 0.030 31.740 31.700 0.016 0.000 0.807 80 T N -3.452 111.133 114.554 0.052 0.000 3.122 80 T HA 0.262 4.613 4.350 0.001 0.000 0.250 80 T C 0.352 175.166 174.700 0.189 0.000 1.067 80 T CA -0.402 61.752 62.100 0.091 0.000 0.966 80 T CB -0.477 68.453 68.868 0.102 0.000 1.002 80 T HN -0.085 nan 8.240 nan 0.000 0.542 81 L N 1.754 123.062 121.223 0.142 0.000 2.341 81 L HA 0.706 5.047 4.340 0.001 0.000 0.278 81 L C -0.925 176.032 176.870 0.145 0.000 1.005 81 L CA -0.835 54.100 54.840 0.158 0.000 0.818 81 L CB 1.487 43.625 42.059 0.132 0.000 1.259 81 L HN -0.093 nan 8.230 nan 0.000 0.418 82 R N 2.762 123.363 120.500 0.169 0.000 2.562 82 R HA 0.796 5.137 4.340 0.001 0.000 0.298 82 R C -0.679 175.633 176.300 0.019 0.000 0.961 82 R CA -0.344 55.817 56.100 0.102 0.000 0.881 82 R CB 1.896 32.293 30.300 0.161 0.000 1.159 82 R HN 0.888 nan 8.270 nan 0.000 0.450 83 T N -1.516 113.012 114.554 -0.043 0.000 2.841 83 T HA 0.472 4.823 4.350 0.001 0.000 0.296 83 T C -0.928 173.668 174.700 -0.172 0.000 1.166 83 T CA -0.882 61.100 62.100 -0.196 0.000 1.007 83 T CB 2.500 71.273 68.868 -0.158 0.000 1.253 83 T HN 0.391 nan 8.240 nan 0.000 0.511 84 Q N 0.519 120.139 119.800 -0.300 0.000 2.374 84 Q HA 0.267 4.608 4.340 0.001 0.000 0.250 84 Q C -1.725 174.134 176.000 -0.234 0.000 0.918 84 Q CA -0.506 55.189 55.803 -0.180 0.000 0.778 84 Q CB 0.906 29.523 28.738 -0.201 0.000 1.328 84 Q HN 0.892 nan 8.270 nan 0.000 0.445 85 H N 3.280 122.301 119.070 -0.083 0.000 2.820 85 H HA 0.192 4.749 4.556 0.001 0.000 0.248 85 H C -0.989 174.374 175.328 0.059 0.000 1.714 85 H CA -0.046 55.977 56.048 -0.042 0.000 1.334 85 H CB -0.236 29.416 29.762 -0.183 0.000 1.693 85 H HN 0.352 nan 8.280 nan 0.000 0.548 86 F N 2.511 122.421 119.950 -0.066 0.000 2.502 86 F HA 0.176 4.704 4.527 0.001 0.000 0.371 86 F C 0.099 175.902 175.800 0.004 0.000 1.083 86 F CA -0.939 57.036 58.000 -0.042 0.000 1.174 86 F CB -0.011 38.946 39.000 -0.071 0.000 1.096 86 F HN 0.319 nan 8.300 nan 0.000 0.545 87 I N 6.192 126.607 120.570 -0.258 0.000 2.352 87 I HA 0.313 4.484 4.170 0.001 0.000 0.290 87 I C 0.892 176.822 176.117 -0.310 0.000 1.036 87 I CA 0.029 61.209 61.300 -0.200 0.000 1.336 87 I CB 0.635 38.547 38.000 -0.148 0.000 1.407 87 I HN 0.703 nan 8.210 nan 0.000 0.497 88 G N 4.053 112.766 108.800 -0.146 0.000 3.227 88 G HA2 0.467 4.428 3.960 0.001 0.000 0.171 88 G HA3 0.467 4.428 3.960 0.001 0.000 0.171 88 G C 0.278 175.148 174.900 -0.050 0.000 1.463 88 G CA -0.451 44.586 45.100 -0.106 0.000 1.016 88 G HN 0.697 nan 8.290 nan 0.000 0.594 89 G N -0.645 108.141 108.800 -0.023 0.000 2.380 89 G HA2 0.433 4.394 3.960 0.001 0.000 0.242 89 G HA3 0.433 4.394 3.960 0.001 0.000 0.242 89 G C -0.505 174.353 174.900 -0.070 0.000 1.298 89 G CA 0.429 45.513 45.100 -0.028 0.000 0.878 89 G HN 0.483 nan 8.290 nan 0.000 0.542 90 T N 1.684 116.173 114.554 -0.107 0.000 2.921 90 T HA 0.599 4.950 4.350 0.001 0.000 0.297 90 T C -0.009 174.452 174.700 -0.397 0.000 1.013 90 T CA -0.681 61.233 62.100 -0.310 0.000 0.990 90 T CB 1.685 70.354 68.868 -0.331 0.000 1.023 90 T HN 0.892 nan 8.240 nan 0.000 0.447 91 R N 1.105 121.290 120.500 -0.524 0.000 2.807 91 R HA 0.793 5.134 4.340 0.001 0.000 0.276 91 R C -1.764 174.231 176.300 -0.509 0.000 0.979 91 R CA -1.049 54.834 56.100 -0.361 0.000 0.928 91 R CB 1.683 31.890 30.300 -0.154 0.000 1.191 91 R HN 0.517 nan 8.270 nan 0.000 0.471 92 W N 0.382 121.690 121.300 0.014 0.000 2.719 92 W HA 0.488 5.148 4.660 0.001 0.000 0.352 92 W C -0.593 175.951 176.519 0.040 0.000 1.085 92 W CA -0.673 56.674 57.345 0.003 0.000 1.187 92 W CB 2.037 31.473 29.460 -0.041 0.000 1.417 92 W HN 0.475 nan 8.180 nan 0.000 0.557 93 E N 1.642 122.024 120.200 0.303 0.000 2.281 93 E HA 0.160 4.510 4.350 0.001 0.000 0.266 93 E C -1.143 175.558 176.600 0.169 0.000 0.893 93 E CA -1.067 55.459 56.400 0.210 0.000 0.798 93 E CB 2.084 31.923 29.700 0.233 0.000 1.245 93 E HN 0.260 nan 8.360 nan 0.000 0.410 94 K N 2.849 123.326 120.400 0.128 0.000 2.276 94 K HA 0.222 4.542 4.320 0.001 0.000 0.285 94 K C 0.413 177.087 176.600 0.125 0.000 1.062 94 K CA -0.193 56.162 56.287 0.113 0.000 0.918 94 K CB 0.969 33.521 32.500 0.086 0.000 1.055 94 K HN 0.270 nan 8.250 nan 0.000 0.477 95 V N 2.293 122.294 119.914 0.146 0.000 2.500 95 V HA -0.040 4.081 4.120 0.001 0.000 0.243 95 V C 0.574 176.739 176.094 0.118 0.000 1.039 95 V CA 1.321 63.702 62.300 0.135 0.000 1.053 95 V CB 0.123 32.039 31.823 0.155 0.000 0.695 95 V HN 0.965 nan 8.190 nan 0.000 0.463 96 S N -2.136 113.648 115.700 0.139 0.000 2.672 96 S HA 0.318 4.789 4.470 0.001 0.000 0.271 96 S C 0.171 174.864 174.600 0.156 0.000 1.171 96 S CA -0.588 57.683 58.200 0.118 0.000 0.817 96 S CB 1.397 64.651 63.200 0.091 0.000 1.150 96 S HN 0.024 nan 8.310 nan 0.000 0.478 97 E N 1.202 121.474 120.200 0.119 0.000 2.401 97 E HA -0.056 4.295 4.350 0.001 0.000 0.199 97 E C 0.393 177.075 176.600 0.138 0.000 1.023 97 E CA 1.385 57.862 56.400 0.130 0.000 0.859 97 E CB -0.303 29.438 29.700 0.068 0.000 0.780 97 E HN 0.766 nan 8.360 nan 0.000 0.523 98 D N -0.769 119.704 120.400 0.122 0.000 2.582 98 D HA 0.058 4.699 4.640 0.001 0.000 0.246 98 D C -0.197 176.231 176.300 0.213 0.000 1.334 98 D CA -0.121 53.883 54.000 0.008 0.000 0.805 98 D CB 0.124 40.865 40.800 -0.097 0.000 1.087 98 D HN -0.074 nan 8.370 nan 0.000 0.499 99 E N 0.259 120.689 120.200 0.383 0.000 2.263 99 E HA 0.517 4.868 4.350 0.001 0.000 0.268 99 E C -1.294 175.523 176.600 0.362 0.000 0.884 99 E CA -0.870 55.762 56.400 0.386 0.000 0.766 99 E CB 3.073 32.904 29.700 0.219 0.000 1.196 99 E HN -0.115 nan 8.360 nan 0.000 0.416 100 V N 3.909 124.030 119.914 0.346 0.000 2.841 100 V HA 0.503 4.624 4.120 0.001 0.000 0.310 100 V C -0.467 175.790 176.094 0.273 0.000 1.090 100 V CA -0.692 61.718 62.300 0.184 0.000 0.930 100 V CB 2.226 33.948 31.823 -0.168 0.000 1.014 100 V HN 0.592 nan 8.190 nan 0.000 0.425 101 I N 2.552 123.231 120.570 0.182 0.000 2.441 101 I HA 0.697 4.868 4.170 0.001 0.000 0.295 101 I C 0.552 176.650 176.117 -0.031 0.000 0.994 101 I CA -0.339 60.947 61.300 -0.023 0.000 1.144 101 I CB 2.010 39.878 38.000 -0.219 0.000 1.314 101 I HN 0.742 nan 8.210 nan 0.000 0.445 102 G N 5.055 113.746 108.800 -0.182 0.000 2.470 102 G HA2 0.565 4.526 3.960 0.001 0.000 0.320 102 G HA3 0.565 4.526 3.960 0.001 0.000 0.320 102 G C -1.567 172.670 174.900 -1.104 0.000 1.245 102 G CA -0.266 44.471 45.100 -0.606 0.000 0.935 102 G HN 0.385 nan 8.290 nan 0.000 0.476 103 Y N 2.589 122.338 120.300 -0.918 0.000 2.385 103 Y HA 0.357 4.908 4.550 0.001 0.000 0.341 103 Y C 0.526 175.937 175.900 -0.815 0.000 0.965 103 Y CA -0.579 57.114 58.100 -0.680 0.000 1.180 103 Y CB 1.057 39.271 38.460 -0.410 0.000 1.139 103 Y HN 0.422 nan 8.280 nan 0.000 0.502 104 H N 2.896 121.779 119.070 -0.311 0.000 2.489 104 H HA 0.285 4.841 4.556 0.001 0.000 0.343 104 H C -0.718 174.514 175.328 -0.160 0.000 1.086 104 H CA -0.940 54.935 56.048 -0.288 0.000 1.198 104 H CB 1.614 31.139 29.762 -0.394 0.000 1.490 104 H HN 0.633 nan 8.280 nan 0.000 0.504 105 Q N 1.900 121.705 119.800 0.009 0.000 2.314 105 Q HA 0.299 4.640 4.340 0.001 0.000 0.258 105 Q C -0.761 175.259 176.000 0.034 0.000 0.954 105 Q CA -0.467 55.349 55.803 0.022 0.000 0.890 105 Q CB 1.214 29.965 28.738 0.022 0.000 1.210 105 Q HN 0.234 nan 8.270 nan 0.000 0.410 106 L N 2.437 123.686 121.223 0.044 0.000 2.408 106 L HA 0.442 4.783 4.340 0.001 0.000 0.268 106 L C -0.918 175.955 176.870 0.004 0.000 0.986 106 L CA -0.261 54.609 54.840 0.051 0.000 0.820 106 L CB 1.967 44.082 42.059 0.093 0.000 1.303 106 L HN 0.453 nan 8.230 nan 0.000 0.411 107 R N 3.539 124.046 120.500 0.011 0.000 2.422 107 R HA 0.587 4.927 4.340 0.001 0.000 0.307 107 R C -1.969 174.232 176.300 -0.165 0.000 1.004 107 R CA -0.395 55.636 56.100 -0.115 0.000 0.882 107 R CB 1.374 31.673 30.300 -0.002 0.000 1.164 107 R HN 0.389 nan 8.270 nan 0.000 0.489 108 V N 7.119 126.859 119.914 -0.291 0.000 2.257 108 V HA 0.336 4.456 4.120 0.001 0.000 0.269 108 V C -1.999 173.876 176.094 -0.366 0.000 1.040 108 V CA -1.660 60.417 62.300 -0.371 0.000 0.813 108 V CB 1.153 32.745 31.823 -0.384 0.000 1.065 108 V HN 0.591 nan 8.190 nan 0.000 0.457 109 P HA 0.369 nan 4.420 nan 0.000 0.275 109 P C -0.995 176.112 177.300 -0.323 0.000 1.228 109 P CA -0.088 62.748 63.100 -0.440 0.000 0.786 109 P CB 1.020 32.228 31.700 -0.820 0.000 0.927 110 H N -0.173 118.965 119.070 0.114 0.000 2.679 110 H HA 0.518 5.075 4.556 0.002 0.000 0.360 110 H C -0.408 174.944 175.328 0.041 0.000 1.105 110 H CA -0.428 55.652 56.048 0.053 0.000 1.196 110 H CB 2.030 31.814 29.762 0.037 0.000 1.636 110 H HN 0.337 nan 8.280 nan 0.000 0.531 111 Q N 2.518 122.363 119.800 0.076 0.000 2.275 111 Q HA 0.434 4.775 4.340 0.001 0.000 0.266 111 Q C -1.059 174.884 176.000 -0.096 0.000 1.002 111 Q CA -0.812 54.950 55.803 -0.068 0.000 0.761 111 Q CB 1.356 30.027 28.738 -0.112 0.000 1.255 111 Q HN 0.592 nan 8.270 nan 0.000 0.446 112 R N 2.340 122.728 120.500 -0.187 0.000 2.540 112 R HA 0.473 4.814 4.340 0.001 0.000 0.287 112 R C -1.143 175.001 176.300 -0.261 0.000 0.980 112 R CA -0.457 55.585 56.100 -0.096 0.000 0.966 112 R CB 1.172 31.426 30.300 -0.076 0.000 1.106 112 R HN 0.499 nan 8.270 nan 0.000 0.480 113 Y N 0.322 120.605 120.300 -0.029 0.000 2.549 113 Y HA 0.212 4.763 4.550 0.001 0.000 0.339 113 Y C 1.340 177.227 175.900 -0.022 0.000 1.053 113 Y CA -0.909 57.175 58.100 -0.027 0.000 1.105 113 Y CB 1.468 39.914 38.460 -0.022 0.000 1.258 113 Y HN 0.480 nan 8.280 nan 0.000 0.478 114 K N 0.219 120.699 120.400 0.132 0.000 2.026 114 K HA -0.146 4.174 4.320 0.001 0.000 0.208 114 K C -0.641 176.000 176.600 0.069 0.000 1.048 114 K CA 2.233 58.561 56.287 0.068 0.000 0.929 114 K CB 0.054 32.582 32.500 0.048 0.000 0.713 114 K HN 0.940 nan 8.250 nan 0.000 0.439 115 D N -3.947 116.503 120.400 0.084 0.000 2.677 115 D HA -0.011 4.629 4.640 0.001 0.000 0.298 115 D C 0.317 176.629 176.300 0.020 0.000 1.250 115 D CA -0.362 53.665 54.000 0.045 0.000 0.888 115 D CB 0.751 41.566 40.800 0.025 0.000 1.397 115 D HN -0.034 nan 8.370 nan 0.000 0.461 116 T N -3.521 111.027 114.554 -0.010 0.000 3.098 116 T HA -0.117 4.234 4.350 0.001 0.000 0.266 116 T C 1.591 176.245 174.700 -0.077 0.000 1.145 116 T CA 1.492 63.562 62.100 -0.050 0.000 1.092 116 T CB -1.093 67.753 68.868 -0.036 0.000 0.908 116 T HN 0.626 nan 8.240 nan 0.000 0.526 117 T N -0.374 114.150 114.554 -0.051 0.000 3.072 117 T HA 0.040 4.390 4.350 0.001 0.000 0.266 117 T C 1.223 175.868 174.700 -0.092 0.000 1.127 117 T CA 0.375 62.443 62.100 -0.054 0.000 1.107 117 T CB -0.637 68.219 68.868 -0.021 0.000 0.910 117 T HN 0.306 nan 8.240 nan 0.000 0.513 118 M N -0.231 119.285 119.600 -0.141 0.000 2.576 118 M HA -0.145 4.336 4.480 0.001 0.000 0.200 118 M C 0.324 176.621 176.300 -0.005 0.000 0.487 118 M CA 0.593 55.702 55.300 -0.318 0.000 0.553 118 M CB -2.070 30.190 32.600 -0.566 0.000 2.042 118 M HN 0.346 nan 8.290 nan 0.000 0.758 119 K N 0.449 120.902 120.400 0.089 0.000 2.323 119 K HA 0.266 4.587 4.320 0.001 0.000 0.197 119 K C 0.360 177.040 176.600 0.133 0.000 1.043 119 K CA 0.642 56.987 56.287 0.098 0.000 0.997 119 K CB 0.735 33.261 32.500 0.043 0.000 0.807 119 K HN 0.616 nan 8.250 nan 0.000 0.497 120 E N 0.877 121.182 120.200 0.174 0.000 2.241 120 E HA 0.251 4.602 4.350 0.001 0.000 0.263 120 E C -1.162 175.441 176.600 0.005 0.000 0.882 120 E CA -0.485 55.961 56.400 0.077 0.000 0.769 120 E CB 2.673 32.396 29.700 0.037 0.000 1.185 120 E HN -0.269 nan 8.360 nan 0.000 0.415 121 V N 2.913 122.732 119.914 -0.159 0.000 2.488 121 V HA 0.054 4.175 4.120 0.001 0.000 0.277 121 V C 1.246 177.203 176.094 -0.229 0.000 1.046 121 V CA 0.444 62.512 62.300 -0.387 0.000 0.986 121 V CB 1.048 32.627 31.823 -0.408 0.000 0.989 121 V HN 0.945 nan 8.190 nan 0.000 0.475 122 T N 1.089 115.511 114.554 -0.220 0.000 2.990 122 T HA 0.407 4.758 4.350 0.001 0.000 0.250 122 T C 0.206 174.822 174.700 -0.140 0.000 1.041 122 T CA 0.051 62.070 62.100 -0.134 0.000 1.010 122 T CB 0.373 69.193 68.868 -0.081 0.000 1.003 122 T HN 0.443 nan 8.240 nan 0.000 0.499 123 M N 0.331 119.820 119.600 -0.186 0.000 2.490 123 M HA 0.491 4.972 4.480 0.001 0.000 0.286 123 M C -2.338 173.844 176.300 -0.197 0.000 1.185 123 M CA -0.557 54.645 55.300 -0.164 0.000 0.912 123 M CB 2.382 34.904 32.600 -0.130 0.000 1.744 123 M HN -0.056 nan 8.290 nan 0.000 0.494 124 K N 1.016 121.302 120.400 -0.189 0.000 2.469 124 K HA 0.870 5.191 4.320 0.001 0.000 0.254 124 K C -1.052 175.514 176.600 -0.056 0.000 0.939 124 K CA -0.962 55.206 56.287 -0.198 0.000 0.812 124 K CB 2.638 34.800 32.500 -0.564 0.000 1.301 124 K HN 0.818 nan 8.250 nan 0.000 0.433 125 G N 2.028 110.880 108.800 0.087 0.000 2.269 125 G HA2 0.230 4.191 3.960 0.001 0.000 0.297 125 G HA3 0.230 4.191 3.960 0.001 0.000 0.297 125 G C -1.823 173.360 174.900 0.470 0.000 1.340 125 G CA -0.615 44.617 45.100 0.221 0.000 1.240 125 G HN 0.648 nan 8.290 nan 0.000 0.596 126 H N 1.245 120.451 119.070 0.226 0.000 2.551 126 H HA 0.643 5.199 4.556 0.001 0.000 0.321 126 H C 0.375 175.446 175.328 -0.428 0.000 1.028 126 H CA -0.608 55.416 56.048 -0.039 0.000 1.215 126 H CB 2.115 31.831 29.762 -0.077 0.000 1.414 126 H HN 0.712 nan 8.280 nan 0.000 0.480 127 A N 3.185 125.705 122.820 -0.500 0.000 2.309 127 A HA 0.312 4.633 4.320 0.001 0.000 0.298 127 A C -0.786 176.316 177.584 -0.803 0.000 1.165 127 A CA -0.615 50.931 52.037 -0.819 0.000 0.821 127 A CB 0.012 18.294 19.000 -1.197 0.000 1.102 127 A HN 0.792 nan 8.150 nan 0.000 0.500 128 H N 0.772 119.526 119.070 -0.526 0.000 2.551 128 H HA 0.623 5.179 4.556 0.001 0.000 0.321 128 H C -0.027 175.164 175.328 -0.229 0.000 1.028 128 H CA 0.126 55.920 56.048 -0.423 0.000 1.215 128 H CB 1.621 30.933 29.762 -0.750 0.000 1.414 128 H HN 0.612 nan 8.280 nan 0.000 0.480 129 S N 2.023 117.701 115.700 -0.036 0.000 2.627 129 S HA 0.825 5.296 4.470 0.001 0.000 0.283 129 S C -1.206 173.423 174.600 0.048 0.000 1.127 129 S CA -0.635 57.574 58.200 0.016 0.000 0.863 129 S CB 1.126 64.328 63.200 0.004 0.000 1.121 129 S HN 0.732 nan 8.310 nan 0.000 0.479 130 A N 3.143 125.999 122.820 0.060 0.000 2.328 130 A HA 0.528 4.849 4.320 0.001 0.000 0.318 130 A C -0.424 177.185 177.584 0.042 0.000 1.347 130 A CA -0.683 51.385 52.037 0.051 0.000 0.842 130 A CB -0.020 19.018 19.000 0.062 0.000 1.148 130 A HN 0.806 nan 8.150 nan 0.000 0.499 131 N N 1.908 120.609 118.700 0.003 0.000 2.479 131 N HA 0.391 5.132 4.740 0.001 0.000 0.285 131 N C -1.179 174.211 175.510 -0.200 0.000 1.075 131 N CA -0.284 52.747 53.050 -0.032 0.000 0.967 131 N CB 1.712 40.184 38.487 -0.024 0.000 1.137 131 N HN 0.667 nan 8.380 nan 0.000 0.472 132 L N 3.818 124.908 121.223 -0.221 0.000 2.280 132 L HA 0.362 4.702 4.340 0.001 0.000 0.287 132 L C -0.843 175.728 176.870 -0.498 0.000 1.023 132 L CA -0.587 53.915 54.840 -0.564 0.000 0.819 132 L CB 0.462 42.148 42.059 -0.622 0.000 1.212 132 L HN 0.573 nan 8.230 nan 0.000 0.420 133 H N 4.473 123.099 119.070 -0.740 0.000 2.495 133 H HA 0.321 4.878 4.556 0.001 0.000 0.348 133 H C -1.243 173.520 175.328 -0.942 0.000 1.113 133 H CA -0.900 54.671 56.048 -0.796 0.000 1.195 133 H CB 1.600 31.030 29.762 -0.553 0.000 1.521 133 H HN 0.525 nan 8.280 nan 0.000 0.509 134 W N 3.252 124.118 121.300 -0.724 0.000 2.433 134 W HA 0.219 4.880 4.660 0.002 0.000 0.315 134 W C -1.063 175.008 176.519 -0.747 0.000 1.087 134 W CA -0.582 56.437 57.345 -0.545 0.000 1.205 134 W CB 0.777 29.997 29.460 -0.400 0.000 1.288 134 W HN 0.560 nan 8.180 nan 0.000 0.504 135 Y N 1.643 122.036 120.300 0.154 0.000 2.446 135 Y HA 0.373 4.923 4.550 0.001 0.000 0.345 135 Y C -0.012 176.103 175.900 0.357 0.000 0.984 135 Y CA -1.144 57.084 58.100 0.214 0.000 1.058 135 Y CB 2.144 40.736 38.460 0.221 0.000 1.220 135 Y HN 0.180 nan 8.280 nan 0.000 0.455 136 K N 2.170 122.849 120.400 0.465 0.000 2.397 136 K HA 0.384 4.705 4.320 0.001 0.000 0.253 136 K C -1.398 175.249 176.600 0.079 0.000 0.932 136 K CA -0.867 55.584 56.287 0.275 0.000 0.795 136 K CB 1.411 33.965 32.500 0.091 0.000 1.159 136 K HN 0.559 nan 8.250 nan 0.000 0.424 137 K N 5.280 125.460 120.400 -0.367 0.000 2.284 137 K HA 0.336 4.657 4.320 0.001 0.000 0.287 137 K C -0.953 175.420 176.600 -0.379 0.000 1.081 137 K CA -0.315 55.492 56.287 -0.799 0.000 0.910 137 K CB 0.332 31.933 32.500 -1.498 0.000 1.088 137 K HN 0.582 nan 8.250 nan 0.000 0.478 138 I N 4.327 124.745 120.570 -0.254 0.000 2.418 138 I HA 0.112 4.283 4.170 0.001 0.000 0.287 138 I C -0.496 175.540 176.117 -0.136 0.000 1.008 138 I CA -0.667 60.545 61.300 -0.147 0.000 1.104 138 I CB 1.770 39.727 38.000 -0.072 0.000 1.264 138 I HN 0.734 nan 8.210 nan 0.000 0.438 139 D N 5.355 125.682 120.400 -0.122 0.000 2.708 139 D HA -0.191 4.450 4.640 0.001 0.000 0.236 139 D C 1.116 177.347 176.300 -0.114 0.000 1.146 139 D CA 1.590 55.532 54.000 -0.096 0.000 0.662 139 D CB -0.918 39.846 40.800 -0.061 0.000 1.059 139 D HN 1.173 nan 8.370 nan 0.000 0.428 140 G N -2.070 106.626 108.800 -0.173 0.000 2.148 140 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 140 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 140 G C 0.258 175.031 174.900 -0.211 0.000 0.981 140 G CA 0.370 45.357 45.100 -0.189 0.000 0.670 140 G HN 0.679 nan 8.290 nan 0.000 0.528 141 V N -0.384 119.394 119.914 -0.227 0.000 2.531 141 V HA 0.599 4.720 4.120 0.001 0.000 0.301 141 V C 0.041 176.028 176.094 -0.178 0.000 1.034 141 V CA -1.173 61.039 62.300 -0.147 0.000 0.865 141 V CB 1.413 33.212 31.823 -0.039 0.000 0.995 141 V HN 0.306 nan 8.190 nan 0.000 0.424 142 W N 4.537 125.840 121.300 0.005 0.000 2.303 142 W HA 0.432 5.093 4.660 0.001 0.000 0.318 142 W C 0.523 177.106 176.519 0.107 0.000 1.362 142 W CA -0.129 57.238 57.345 0.037 0.000 1.234 142 W CB 0.634 30.075 29.460 -0.032 0.000 1.248 142 W HN 0.271 nan 8.180 nan 0.000 0.546 143 K N 3.803 124.441 120.400 0.397 0.000 2.318 143 K HA 0.321 4.641 4.320 0.001 0.000 0.249 143 K C -1.075 175.782 176.600 0.428 0.000 0.942 143 K CA -1.390 55.103 56.287 0.344 0.000 0.808 143 K CB 1.866 34.482 32.500 0.193 0.000 1.189 143 K HN 0.348 nan 8.250 nan 0.000 0.428 144 F N 1.739 121.830 119.950 0.234 0.000 2.502 144 F HA 0.187 4.715 4.527 0.002 0.000 0.371 144 F C 0.623 176.384 175.800 -0.064 0.000 1.083 144 F CA 0.078 58.105 58.000 0.045 0.000 1.174 144 F CB 0.570 39.573 39.000 0.004 0.000 1.096 144 F HN 0.632 nan 8.300 nan 0.000 0.545 145 A N 4.692 127.178 122.820 -0.557 0.000 2.465 145 A HA 0.675 4.995 4.320 0.001 0.000 0.255 145 A C 0.686 177.918 177.584 -0.587 0.000 1.274 145 A CA 0.374 52.164 52.037 -0.411 0.000 0.920 145 A CB -0.787 18.100 19.000 -0.188 0.000 1.033 145 A HN 1.381 nan 8.150 nan 0.000 0.516 146 G N -0.864 107.243 108.800 -1.155 0.000 2.359 146 G HA2 0.514 4.475 3.960 0.001 0.000 0.314 146 G HA3 0.514 4.475 3.960 0.001 0.000 0.314 146 G C -1.611 172.914 174.900 -0.626 0.000 1.364 146 G CA -0.218 44.463 45.100 -0.699 0.000 0.978 146 G HN 1.352 nan 8.290 nan 0.000 0.615 147 L N -2.794 118.367 121.223 -0.104 0.000 2.671 147 L HA 0.977 5.318 4.340 0.001 0.000 0.259 147 L C -0.612 176.331 176.870 0.122 0.000 1.021 147 L CA -1.744 53.023 54.840 -0.122 0.000 0.871 147 L CB 1.735 43.714 42.059 -0.134 0.000 1.472 147 L HN 0.951 nan 8.230 nan 0.000 0.410 148 K N 1.013 121.407 120.400 -0.009 0.000 2.723 148 K HA 0.626 4.946 4.320 0.001 0.000 0.229 148 K C -2.822 173.855 176.600 0.130 0.000 1.022 148 K CA -1.199 55.158 56.287 0.116 0.000 1.045 148 K CB 1.750 34.249 32.500 -0.001 0.000 1.227 148 K HN 0.568 nan 8.250 nan 0.000 0.516 149 P HA 0.148 nan 4.420 nan 0.000 0.274 149 P C -1.180 176.222 177.300 0.169 0.000 1.237 149 P CA -0.215 63.006 63.100 0.202 0.000 0.793 149 P CB 0.690 32.523 31.700 0.221 0.000 0.977 150 D N 1.886 122.363 120.400 0.129 0.000 2.364 150 D HA 0.174 4.814 4.640 0.001 0.000 0.251 150 D C -0.807 175.559 176.300 0.110 0.000 1.282 150 D CA -0.270 53.807 54.000 0.130 0.000 0.927 150 D CB -0.082 40.787 40.800 0.115 0.000 1.267 150 D HN 0.009 nan 8.370 nan 0.000 0.531 151 I N 3.525 124.162 120.570 0.112 0.000 2.494 151 I HA 0.136 4.307 4.170 0.001 0.000 0.289 151 I C 1.559 177.756 176.117 0.134 0.000 1.106 151 I CA -0.072 61.267 61.300 0.066 0.000 1.369 151 I CB 0.850 38.878 38.000 0.046 0.000 1.410 151 I HN 0.259 nan 8.210 nan 0.000 0.523 152 R N 6.501 127.091 120.500 0.149 0.000 2.062 152 R HA 0.068 4.409 4.340 0.001 0.000 0.226 152 R C -0.007 176.530 176.300 0.396 0.000 1.125 152 R CA 1.222 57.482 56.100 0.266 0.000 0.966 152 R CB 0.166 30.671 30.300 0.342 0.000 0.861 152 R HN 0.814 nan 8.270 nan 0.000 0.433 153 W N -2.701 118.672 121.300 0.122 0.000 2.989 153 W HA 0.677 5.338 4.660 0.001 0.000 0.344 153 W C -0.956 175.700 176.519 0.228 0.000 1.233 153 W CA -1.216 56.211 57.345 0.136 0.000 1.187 153 W CB 0.350 29.849 29.460 0.063 0.000 1.443 153 W HN 0.040 nan 8.180 nan 0.000 0.573 154 G N 0.615 109.602 108.800 0.311 0.000 2.620 154 G HA2 0.473 4.434 3.960 0.001 0.000 0.301 154 G HA3 0.473 4.434 3.960 0.001 0.000 0.301 154 G C -1.845 173.189 174.900 0.225 0.000 1.347 154 G CA -0.757 44.409 45.100 0.110 0.000 0.971 154 G HN 0.552 nan 8.290 nan 0.000 0.488 155 E N 0.812 121.055 120.200 0.072 0.000 2.277 155 E HA 0.587 4.938 4.350 0.001 0.000 0.274 155 E C -0.004 176.543 176.600 -0.089 0.000 1.022 155 E CA -0.334 56.051 56.400 -0.025 0.000 0.853 155 E CB 0.660 30.294 29.700 -0.111 0.000 1.086 155 E HN 0.369 nan 8.360 nan 0.000 0.397 156 F N 1.164 121.112 119.950 -0.004 0.000 2.183 156 F HA -0.333 4.195 4.527 0.001 0.000 0.318 156 F C 0.242 176.043 175.800 0.002 0.000 0.276 156 F CA 1.114 59.079 58.000 -0.059 0.000 0.912 156 F CB -0.908 37.964 39.000 -0.213 0.000 4.135 156 F HN 0.566 nan 8.300 nan 0.000 0.137 157 D N 0.551 121.080 120.400 0.215 0.000 2.930 157 D HA 0.249 4.889 4.640 0.001 0.000 0.304 157 D C 0.815 177.161 176.300 0.077 0.000 1.298 157 D CA -0.193 53.875 54.000 0.112 0.000 0.949 157 D CB -0.425 40.401 40.800 0.043 0.000 1.013 157 D HN 0.314 nan 8.370 nan 0.000 0.510 158 F N 1.615 121.579 119.950 0.024 0.000 2.171 158 F HA -0.174 4.354 4.527 0.001 0.000 0.300 158 F C 1.489 177.291 175.800 0.003 0.000 1.090 158 F CA 1.357 59.343 58.000 -0.024 0.000 1.293 158 F CB 0.320 39.319 39.000 -0.001 0.000 1.013 158 F HN -0.033 nan 8.300 nan 0.000 0.486 159 D N -0.094 120.226 120.400 -0.134 0.000 2.309 159 D HA -0.167 4.474 4.640 0.001 0.000 0.212 159 D C 2.224 178.410 176.300 -0.191 0.000 0.968 159 D CA 0.817 54.722 54.000 -0.158 0.000 0.882 159 D CB -0.356 40.462 40.800 0.029 0.000 0.918 159 D HN 0.368 nan 8.370 nan 0.000 0.503 160 R N 0.164 120.552 120.500 -0.187 0.000 2.223 160 R HA 0.021 4.362 4.340 0.001 0.000 0.198 160 R C 1.989 178.153 176.300 -0.226 0.000 0.984 160 R CA -0.005 56.005 56.100 -0.151 0.000 1.018 160 R CB 0.166 30.410 30.300 -0.093 0.000 0.945 160 R HN -0.015 nan 8.270 nan 0.000 0.479 161 I N 0.611 120.943 120.570 -0.397 0.000 2.118 161 I HA -0.260 3.911 4.170 0.001 0.000 0.241 161 I C 0.876 176.652 176.117 -0.570 0.000 1.070 161 I CA 1.710 62.671 61.300 -0.565 0.000 1.327 161 I CB -0.655 36.804 38.000 -0.900 0.000 1.034 161 I HN 0.090 nan 8.210 nan 0.000 0.405 162 F N 0.758 120.579 119.950 -0.214 0.000 2.925 162 F HA 0.224 4.752 4.527 0.001 0.000 0.302 162 F C 1.793 177.581 175.800 -0.021 0.000 1.189 162 F CA -0.512 57.460 58.000 -0.048 0.000 1.346 162 F CB -0.621 38.422 39.000 0.072 0.000 0.954 162 F HN 0.064 nan 8.300 nan 0.000 0.506 163 E N 0.717 120.945 120.200 0.048 0.000 2.048 163 E HA -0.252 4.099 4.350 0.001 0.000 0.202 163 E C 1.414 178.041 176.600 0.046 0.000 1.021 163 E CA 2.234 58.644 56.400 0.017 0.000 0.825 163 E CB 0.155 29.843 29.700 -0.020 0.000 0.756 163 E HN 0.320 nan 8.360 nan 0.000 0.454 164 D N -0.947 119.491 120.400 0.063 0.000 2.097 164 D HA -0.104 4.537 4.640 0.001 0.000 0.197 164 D C 1.903 178.260 176.300 0.094 0.000 0.984 164 D CA 1.267 55.302 54.000 0.057 0.000 0.826 164 D CB -0.831 39.998 40.800 0.049 0.000 0.973 164 D HN 0.342 nan 8.370 nan 0.000 0.460 165 G N 0.816 109.732 108.800 0.193 0.000 2.440 165 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 165 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 165 G C 1.657 176.726 174.900 0.282 0.000 1.154 165 G CA 0.775 46.047 45.100 0.286 0.000 0.767 165 G HN 0.236 nan 8.290 nan 0.000 0.552 166 R N 0.490 121.106 120.500 0.193 0.000 2.096 166 R HA -0.038 4.303 4.340 0.001 0.000 0.235 166 R C 2.421 178.742 176.300 0.034 0.000 1.127 166 R CA 1.536 57.670 56.100 0.057 0.000 0.968 166 R CB -0.214 29.985 30.300 -0.169 0.000 0.861 166 R HN 0.478 nan 8.270 nan 0.000 0.440 167 E N -0.797 119.415 120.200 0.020 0.000 2.072 167 E HA -0.113 4.237 4.350 0.001 0.000 0.190 167 E C 1.861 178.448 176.600 -0.020 0.000 0.982 167 E CA 1.658 58.053 56.400 -0.008 0.000 0.803 167 E CB 0.020 29.709 29.700 -0.018 0.000 0.755 167 E HN 0.352 nan 8.360 nan 0.000 0.453 168 T N 0.848 115.369 114.554 -0.056 0.000 2.643 168 T HA -0.124 4.227 4.350 0.001 0.000 0.264 168 T C 1.503 176.048 174.700 -0.258 0.000 1.045 168 T CA 1.237 63.201 62.100 -0.226 0.000 1.155 168 T CB -0.354 68.267 68.868 -0.412 0.000 0.863 168 T HN 0.081 nan 8.240 nan 0.000 0.420 169 F N 1.388 121.410 119.950 0.120 0.000 2.558 169 F HA 0.303 4.831 4.527 0.001 0.000 0.298 169 F C 1.808 177.770 175.800 0.270 0.000 1.119 169 F CA -0.324 57.809 58.000 0.222 0.000 1.451 169 F CB -0.591 38.561 39.000 0.254 0.000 1.091 169 F HN 0.154 nan 8.300 nan 0.000 0.563 170 G N 0.000 108.967 108.800 0.279 0.000 5.446 170 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 170 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 170 G CA 0.000 45.204 45.100 0.174 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925