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 7std_1_A DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G C 0.000 174.931 174.900 0.051 0.000 0.946 9 G CA 0.000 45.128 45.100 0.046 0.000 0.502 10 E N 1.097 121.323 120.200 0.045 0.000 2.320 10 E HA 0.618 4.965 4.350 -0.005 0.000 0.264 10 E C 0.644 177.259 176.600 0.026 0.000 0.923 10 E CA -1.139 55.285 56.400 0.040 0.000 0.796 10 E CB 2.547 32.267 29.700 0.033 0.000 1.262 10 E HN 0.608 nan 8.360 nan 0.000 0.428 11 I N -1.417 119.146 120.570 -0.012 0.000 3.004 11 I HA 0.271 4.438 4.170 -0.005 0.000 0.287 11 I C 0.480 176.578 176.117 -0.033 0.000 1.144 11 I CA -0.555 60.709 61.300 -0.060 0.000 1.353 11 I CB 0.538 38.387 38.000 -0.251 0.000 1.417 11 I HN 0.457 nan 8.210 nan 0.000 0.602 12 T N 0.427 114.974 114.554 -0.011 0.000 2.897 12 T HA 0.291 4.638 4.350 -0.005 0.000 0.278 12 T C 0.476 175.201 174.700 0.041 0.000 0.981 12 T CA -0.440 61.682 62.100 0.038 0.000 0.973 12 T CB 1.228 70.135 68.868 0.064 0.000 1.092 12 T HN 0.649 nan 8.240 nan 0.000 0.543 13 F N 0.589 120.519 119.950 -0.034 0.000 2.234 13 F HA 0.030 4.554 4.527 -0.005 0.000 0.299 13 F C 2.646 178.470 175.800 0.040 0.000 1.087 13 F CA 1.484 59.477 58.000 -0.012 0.000 1.340 13 F CB -0.717 38.268 39.000 -0.025 0.000 1.031 13 F HN 0.618 nan 8.300 nan 0.000 0.500 14 S N -0.022 115.637 115.700 -0.068 0.000 2.356 14 S HA -0.191 4.276 4.470 -0.005 0.000 0.223 14 S C 1.831 176.353 174.600 -0.129 0.000 1.032 14 S CA 1.692 59.826 58.200 -0.110 0.000 1.005 14 S CB -0.485 62.726 63.200 0.018 0.000 0.867 14 S HN 0.445 nan 8.310 nan 0.000 0.449 15 D N -0.169 120.191 120.400 -0.067 0.000 2.097 15 D HA -0.121 4.516 4.640 -0.005 0.000 0.195 15 D C 1.637 177.650 176.300 -0.478 0.000 0.989 15 D CA 1.301 55.239 54.000 -0.102 0.000 0.827 15 D CB -0.642 40.075 40.800 -0.137 0.000 0.966 15 D HN 0.583 nan 8.370 nan 0.000 0.456 16 Y N 1.637 121.557 120.300 -0.632 0.000 2.114 16 Y HA -0.232 4.315 4.550 -0.005 0.000 0.282 16 Y C 2.257 177.795 175.900 -0.603 0.000 1.165 16 Y CA 1.454 59.097 58.100 -0.762 0.000 1.148 16 Y CB -0.495 37.622 38.460 -0.571 0.000 0.972 16 Y HN -0.073 nan 8.280 nan 0.000 0.504 17 L N -0.490 120.350 121.223 -0.639 0.000 2.012 17 L HA -0.203 4.134 4.340 -0.005 0.000 0.210 17 L C 2.752 179.392 176.870 -0.383 0.000 1.073 17 L CA 1.427 55.944 54.840 -0.539 0.000 0.748 17 L CB -1.264 40.527 42.059 -0.447 0.000 0.891 17 L HN 0.440 nan 8.230 nan 0.000 0.431 18 G N -0.155 108.483 108.800 -0.270 0.000 2.408 18 G HA2 -0.181 3.775 3.960 -0.005 0.000 0.217 18 G HA3 -0.181 3.775 3.960 -0.005 0.000 0.217 18 G C 1.632 176.425 174.900 -0.178 0.000 1.150 18 G CA 0.444 45.489 45.100 -0.091 0.000 0.776 18 G HN 0.221 nan 8.290 nan 0.000 0.542 19 L N -0.076 120.846 121.223 -0.502 0.000 2.093 19 L HA -0.013 4.324 4.340 -0.005 0.000 0.208 19 L C 2.989 179.624 176.870 -0.391 0.000 1.085 19 L CA 0.585 55.022 54.840 -0.671 0.000 0.755 19 L CB -0.274 41.012 42.059 -1.289 0.000 0.904 19 L HN 0.116 nan 8.230 nan 0.000 0.435 20 M N -0.872 118.459 119.600 -0.448 0.000 2.175 20 M HA -0.122 4.355 4.480 -0.005 0.000 0.264 20 M C 2.351 178.603 176.300 -0.081 0.000 1.063 20 M CA 1.641 56.789 55.300 -0.254 0.000 1.119 20 M CB -1.386 30.939 32.600 -0.458 0.000 1.377 20 M HN 0.184 nan 8.290 nan 0.000 0.415 21 T N -0.051 114.439 114.554 -0.107 0.000 2.746 21 T HA -0.166 4.181 4.350 -0.005 0.000 0.267 21 T C 2.031 176.796 174.700 0.109 0.000 1.039 21 T CA 1.532 63.629 62.100 -0.004 0.000 1.142 21 T CB -0.534 68.318 68.868 -0.026 0.000 0.866 21 T HN 0.520 nan 8.240 nan 0.000 0.444 22 C N 0.766 120.125 119.300 0.098 0.000 2.442 22 C HA -0.017 4.440 4.460 -0.005 0.000 0.279 22 C C 2.779 177.936 174.990 0.279 0.000 1.237 22 C CA 0.890 60.033 59.018 0.210 0.000 1.722 22 C CB -1.236 26.651 27.740 0.244 0.000 2.056 22 C HN 0.380 nan 8.230 nan 0.000 0.469 23 V N -0.308 119.760 119.914 0.256 0.000 2.515 23 V HA -0.124 3.993 4.120 -0.005 0.000 0.250 23 V C 2.023 178.267 176.094 0.250 0.000 1.058 23 V CA 2.320 64.787 62.300 0.279 0.000 1.064 23 V CB -0.920 30.990 31.823 0.146 0.000 0.675 23 V HN 0.755 nan 8.190 nan 0.000 0.461 24 Y N 1.085 121.431 120.300 0.075 0.000 2.114 24 Y HA -0.180 4.367 4.550 -0.005 0.000 0.284 24 Y C 2.557 178.472 175.900 0.025 0.000 1.143 24 Y CA 2.302 60.419 58.100 0.028 0.000 1.135 24 Y CB -0.137 38.316 38.460 -0.012 0.000 0.980 24 Y HN 0.281 nan 8.280 nan 0.000 0.499 25 E N -0.394 119.942 120.200 0.227 0.000 2.110 25 E HA -0.265 4.081 4.350 -0.005 0.000 0.193 25 E C 1.894 178.491 176.600 -0.005 0.000 0.988 25 E CA 1.438 57.910 56.400 0.121 0.000 0.804 25 E CB -1.027 28.774 29.700 0.170 0.000 0.745 25 E HN 0.774 nan 8.360 nan 0.000 0.458 26 W N 1.784 122.970 121.300 -0.190 0.000 2.333 26 W HA -0.223 4.434 4.660 -0.006 0.000 0.316 26 W C 2.405 178.588 176.519 -0.560 0.000 1.215 26 W CA 2.678 59.781 57.345 -0.404 0.000 1.278 26 W CB -0.556 28.521 29.460 -0.637 0.000 1.154 26 W HN 0.028 nan 8.180 nan 0.000 0.486 27 A N -0.136 122.300 122.820 -0.640 0.000 1.877 27 A HA -0.225 4.092 4.320 -0.005 0.000 0.216 27 A C 1.725 178.942 177.584 -0.611 0.000 1.186 27 A CA 2.231 53.709 52.037 -0.932 0.000 0.620 27 A CB -1.274 17.493 19.000 -0.389 0.000 0.822 27 A HN 0.413 nan 8.150 nan 0.000 0.443 28 D N -0.493 119.601 120.400 -0.509 0.000 2.224 28 D HA -0.111 4.526 4.640 -0.005 0.000 0.205 28 D C 2.310 178.436 176.300 -0.290 0.000 0.965 28 D CA 1.514 55.269 54.000 -0.408 0.000 0.852 28 D CB 0.035 40.514 40.800 -0.535 0.000 0.947 28 D HN 0.507 nan 8.370 nan 0.000 0.494 29 S N -1.051 114.486 115.700 -0.272 0.000 2.406 29 S HA -0.176 4.291 4.470 -0.005 0.000 0.228 29 S C 1.930 176.346 174.600 -0.308 0.000 1.020 29 S CA 0.447 58.499 58.200 -0.245 0.000 0.965 29 S CB -0.680 62.447 63.200 -0.122 0.000 0.798 29 S HN 0.210 nan 8.310 nan 0.000 0.488 30 Y N 2.807 122.802 120.300 -0.510 0.000 2.145 30 Y HA -0.036 4.511 4.550 -0.005 0.000 0.286 30 Y C 2.350 178.045 175.900 -0.341 0.000 1.145 30 Y CA 0.923 58.744 58.100 -0.464 0.000 1.148 30 Y CB -0.865 37.081 38.460 -0.858 0.000 0.981 30 Y HN 0.291 nan 8.280 nan 0.000 0.507 31 D N -1.066 119.268 120.400 -0.109 0.000 2.178 31 D HA -0.106 4.531 4.640 -0.005 0.000 0.202 31 D C 2.086 178.297 176.300 -0.148 0.000 0.974 31 D CA 1.614 55.572 54.000 -0.071 0.000 0.841 31 D CB -0.389 40.378 40.800 -0.055 0.000 0.953 31 D HN 0.391 nan 8.370 nan 0.000 0.478 32 S N -0.182 115.379 115.700 -0.232 0.000 2.575 32 S HA 0.054 4.520 4.470 -0.005 0.000 0.215 32 S C 0.701 175.067 174.600 -0.391 0.000 0.966 32 S CA -0.249 57.802 58.200 -0.249 0.000 0.911 32 S CB -0.029 63.044 63.200 -0.212 0.000 0.780 32 S HN 0.130 nan 8.310 nan 0.000 0.514 33 K N 1.183 121.218 120.400 -0.608 0.000 3.071 33 K HA -0.155 4.162 4.320 -0.005 0.000 0.265 33 K C -0.916 174.805 176.600 -1.465 0.000 1.060 33 K CA 0.857 56.456 56.287 -1.147 0.000 0.767 33 K CB -1.637 30.588 32.500 -0.460 0.000 1.241 33 K HN 0.451 nan 8.250 nan 0.000 0.486 34 D N -0.095 119.646 120.400 -1.099 0.000 2.485 34 D HA 0.129 4.766 4.640 -0.005 0.000 0.221 34 D C 0.478 176.434 176.300 -0.573 0.000 1.112 34 D CA -0.547 53.043 54.000 -0.684 0.000 0.911 34 D CB 0.121 40.713 40.800 -0.348 0.000 1.019 34 D HN 0.239 nan 8.370 nan 0.000 0.516 35 W N 1.862 123.132 121.300 -0.050 0.000 2.519 35 W HA -0.006 4.650 4.660 -0.006 0.000 0.266 35 W C 1.568 178.080 176.519 -0.011 0.000 1.253 35 W CA -0.445 56.872 57.345 -0.047 0.000 1.274 35 W CB 0.349 29.767 29.460 -0.070 0.000 1.114 35 W HN 0.253 nan 8.180 nan 0.000 0.596 36 D N 0.116 120.587 120.400 0.119 0.000 2.149 36 D HA -0.100 4.537 4.640 -0.005 0.000 0.201 36 D C 2.059 178.402 176.300 0.072 0.000 0.972 36 D CA 0.981 55.034 54.000 0.090 0.000 0.835 36 D CB -0.311 40.519 40.800 0.049 0.000 0.966 36 D HN 0.096 nan 8.370 nan 0.000 0.476 37 R N -0.007 120.511 120.500 0.030 0.000 2.092 37 R HA -0.090 4.247 4.340 -0.005 0.000 0.231 37 R C 2.114 178.461 176.300 0.078 0.000 1.119 37 R CA 0.595 56.711 56.100 0.028 0.000 0.970 37 R CB -0.232 30.049 30.300 -0.032 0.000 0.864 37 R HN 0.108 nan 8.270 nan 0.000 0.440 38 L N 1.115 122.407 121.223 0.115 0.000 2.056 38 L HA -0.121 4.216 4.340 -0.005 0.000 0.207 38 L C 2.062 179.065 176.870 0.221 0.000 1.078 38 L CA 1.702 56.662 54.840 0.200 0.000 0.749 38 L CB -0.347 41.904 42.059 0.321 0.000 0.901 38 L HN 0.030 nan 8.230 nan 0.000 0.433 39 R N -0.252 120.366 120.500 0.197 0.000 2.105 39 R HA -0.181 4.156 4.340 -0.005 0.000 0.239 39 R C 2.112 178.499 176.300 0.145 0.000 1.135 39 R CA 1.772 57.974 56.100 0.171 0.000 0.967 39 R CB -0.324 30.057 30.300 0.136 0.000 0.861 39 R HN 0.412 nan 8.270 nan 0.000 0.442 40 K N 0.272 120.746 120.400 0.125 0.000 2.362 40 K HA -0.066 4.251 4.320 -0.005 0.000 0.200 40 K C 1.660 178.337 176.600 0.129 0.000 1.046 40 K CA 1.278 57.629 56.287 0.107 0.000 0.952 40 K CB 0.274 32.824 32.500 0.084 0.000 0.753 40 K HN 0.220 nan 8.250 nan 0.000 0.466 41 V N -1.451 118.563 119.914 0.168 0.000 3.477 41 V HA 0.253 4.370 4.120 -0.005 0.000 0.297 41 V C 0.487 176.743 176.094 0.270 0.000 1.433 41 V CA -0.642 61.782 62.300 0.207 0.000 1.052 41 V CB -0.577 31.377 31.823 0.217 0.000 0.895 41 V HN 0.146 nan 8.190 nan 0.000 0.438 42 I N -0.417 120.309 120.570 0.261 0.000 2.566 42 I HA 0.923 5.090 4.170 -0.005 0.000 0.303 42 I C 0.552 176.774 176.117 0.174 0.000 0.983 42 I CA -0.626 60.847 61.300 0.289 0.000 1.235 42 I CB 1.515 39.720 38.000 0.342 0.000 1.386 42 I HN 0.063 nan 8.210 nan 0.000 0.494 43 A N 4.970 127.860 122.820 0.117 0.000 2.327 43 A HA 0.456 4.773 4.320 -0.005 0.000 0.255 43 A C -1.668 175.932 177.584 0.027 0.000 1.099 43 A CA -1.174 50.892 52.037 0.047 0.000 0.801 43 A CB -0.506 18.490 19.000 -0.006 0.000 1.062 43 A HN 0.751 nan 8.150 nan 0.000 0.496 44 P HA -0.024 nan 4.420 nan 0.000 0.218 44 P C 0.431 177.722 177.300 -0.014 0.000 1.149 44 P CA 1.929 65.033 63.100 0.007 0.000 0.817 44 P CB 0.030 31.730 31.700 -0.001 0.000 0.785 45 T N -3.209 111.317 114.554 -0.047 0.000 2.906 45 T HA 0.700 5.047 4.350 -0.005 0.000 0.295 45 T C -0.934 173.680 174.700 -0.144 0.000 1.061 45 T CA -0.858 61.195 62.100 -0.078 0.000 1.000 45 T CB 1.471 70.298 68.868 -0.067 0.000 1.103 45 T HN -0.294 nan 8.240 nan 0.000 0.486 46 L N 0.871 121.973 121.223 -0.201 0.000 2.371 46 L HA 0.636 4.973 4.340 -0.005 0.000 0.262 46 L C 0.030 176.727 176.870 -0.288 0.000 1.006 46 L CA -1.038 53.614 54.840 -0.313 0.000 0.818 46 L CB 2.168 43.922 42.059 -0.509 0.000 1.354 46 L HN 0.762 nan 8.230 nan 0.000 0.415 47 R N 2.612 122.903 120.500 -0.349 0.000 2.205 47 R HA 0.479 4.816 4.340 -0.005 0.000 0.342 47 R C -1.176 174.997 176.300 -0.212 0.000 1.058 47 R CA -0.446 55.442 56.100 -0.354 0.000 0.904 47 R CB 0.323 30.171 30.300 -0.754 0.000 1.089 47 R HN 0.470 nan 8.270 nan 0.000 0.471 48 I N 4.541 125.059 120.570 -0.088 0.000 2.361 48 I HA 0.117 4.284 4.170 -0.005 0.000 0.282 48 I C -0.236 175.929 176.117 0.080 0.000 1.075 48 I CA -0.580 60.668 61.300 -0.086 0.000 1.205 48 I CB 0.796 38.693 38.000 -0.172 0.000 1.406 48 I HN 0.551 nan 8.210 nan 0.000 0.481 49 D N 6.190 126.650 120.400 0.101 0.000 2.479 49 D HA 0.097 4.734 4.640 -0.005 0.000 0.218 49 D C -0.304 176.204 176.300 0.346 0.000 1.131 49 D CA -0.203 53.927 54.000 0.218 0.000 0.916 49 D CB 0.348 41.334 40.800 0.309 0.000 1.022 49 D HN 0.214 nan 8.370 nan 0.000 0.515 50 Y N 2.383 122.898 120.300 0.359 0.000 2.751 50 Y HA 0.264 4.811 4.550 -0.005 0.000 0.289 50 Y C 1.817 177.883 175.900 0.278 0.000 1.110 50 Y CA -0.593 57.742 58.100 0.391 0.000 1.251 50 Y CB 0.043 38.828 38.460 0.541 0.000 1.178 50 Y HN 0.303 nan 8.280 nan 0.000 0.540 51 R N -1.005 119.698 120.500 0.338 0.000 2.096 51 R HA -0.124 4.213 4.340 -0.005 0.000 0.235 51 R C 2.040 178.463 176.300 0.205 0.000 1.127 51 R CA 1.728 57.951 56.100 0.205 0.000 0.968 51 R CB 0.014 30.399 30.300 0.142 0.000 0.861 51 R HN 0.122 nan 8.270 nan 0.000 0.440 52 S N 0.156 116.012 115.700 0.259 0.000 2.362 52 S HA -0.068 4.399 4.470 -0.005 0.000 0.221 52 S C 1.437 176.201 174.600 0.273 0.000 1.032 52 S CA 0.732 59.075 58.200 0.238 0.000 0.973 52 S CB -0.206 63.143 63.200 0.248 0.000 0.849 52 S HN 0.234 nan 8.310 nan 0.000 0.465 53 F N 2.488 122.543 119.950 0.174 0.000 2.113 53 F HA 0.041 4.565 4.527 -0.006 0.000 0.297 53 F C 0.982 176.839 175.800 0.094 0.000 1.103 53 F CA 0.908 58.977 58.000 0.114 0.000 1.248 53 F CB 0.025 39.024 39.000 -0.002 0.000 0.999 53 F HN 0.193 nan 8.300 nan 0.000 0.475 54 L N -3.562 117.684 121.223 0.038 0.000 3.510 54 L HA 0.420 4.757 4.340 -0.005 0.000 0.324 54 L C -0.522 176.383 176.870 0.058 0.000 1.307 54 L CA -0.676 54.131 54.840 -0.055 0.000 1.011 54 L CB -0.260 41.752 42.059 -0.078 0.000 1.422 54 L HN -0.052 nan 8.230 nan 0.000 0.617 55 D N 0.669 121.120 120.400 0.085 0.000 2.723 55 D HA -0.205 4.432 4.640 -0.005 0.000 0.236 55 D C -0.157 176.136 176.300 -0.012 0.000 1.138 55 D CA 1.082 55.110 54.000 0.045 0.000 0.676 55 D CB -0.485 40.322 40.800 0.012 0.000 1.069 55 D HN 0.674 nan 8.370 nan 0.000 0.430 56 K N -0.125 120.273 120.400 -0.003 0.000 2.523 56 K HA 0.588 4.905 4.320 -0.005 0.000 0.257 56 K C -1.026 175.437 176.600 -0.229 0.000 0.932 56 K CA -0.879 55.248 56.287 -0.268 0.000 0.812 56 K CB 2.552 34.687 32.500 -0.610 0.000 1.326 56 K HN -0.024 nan 8.250 nan 0.000 0.433 57 L N 2.351 123.363 121.223 -0.350 0.000 2.376 57 L HA 0.529 4.866 4.340 -0.005 0.000 0.275 57 L C -1.777 174.956 176.870 -0.228 0.000 0.987 57 L CA -0.190 54.565 54.840 -0.143 0.000 0.828 57 L CB 0.938 42.963 42.059 -0.057 0.000 1.249 57 L HN 0.600 nan 8.230 nan 0.000 0.409 58 W N 5.562 126.836 121.300 -0.044 0.000 2.329 58 W HA 0.368 5.025 4.660 -0.005 0.000 0.312 58 W C 0.586 177.029 176.519 -0.126 0.000 1.054 58 W CA -0.477 56.832 57.345 -0.060 0.000 1.245 58 W CB 1.791 31.223 29.460 -0.045 0.000 1.255 58 W HN 0.724 nan 8.180 nan 0.000 0.436 59 E N 2.419 122.653 120.200 0.057 0.000 2.216 59 E HA 0.037 4.384 4.350 -0.005 0.000 0.192 59 E C 0.901 177.448 176.600 -0.088 0.000 0.988 59 E CA 0.480 56.837 56.400 -0.072 0.000 0.834 59 E CB 0.469 30.116 29.700 -0.088 0.000 0.772 59 E HN 0.307 nan 8.360 nan 0.000 0.479 60 A N 1.307 124.122 122.820 -0.009 0.000 3.453 60 A HA 0.251 4.568 4.320 -0.005 0.000 0.262 60 A C -0.387 177.194 177.584 -0.005 0.000 1.026 60 A CA -0.465 51.548 52.037 -0.040 0.000 0.938 60 A CB -0.027 18.947 19.000 -0.042 0.000 1.246 60 A HN 0.098 nan 8.150 nan 0.000 0.546 61 M N 1.853 121.440 119.600 -0.022 0.000 2.217 61 M HA 0.269 4.746 4.480 -0.005 0.000 0.352 61 M C -2.530 173.730 176.300 -0.066 0.000 1.376 61 M CA -1.351 53.909 55.300 -0.067 0.000 1.107 61 M CB 0.665 33.122 32.600 -0.238 0.000 1.723 61 M HN 0.140 nan 8.290 nan 0.000 0.461 62 P HA 0.038 nan 4.420 nan 0.000 0.268 62 P C -0.318 176.992 177.300 0.016 0.000 1.205 62 P CA 0.131 63.227 63.100 -0.008 0.000 0.771 62 P CB 0.688 32.391 31.700 0.005 0.000 0.858 63 A N 4.048 126.890 122.820 0.036 0.000 1.927 63 A HA -0.256 4.061 4.320 -0.005 0.000 0.220 63 A C 1.842 179.500 177.584 0.122 0.000 1.185 63 A CA 1.712 53.809 52.037 0.101 0.000 0.639 63 A CB -0.914 18.143 19.000 0.094 0.000 0.820 63 A HN 0.505 nan 8.150 nan 0.000 0.451 64 E N -0.572 119.664 120.200 0.060 0.000 2.152 64 E HA -0.154 4.192 4.350 -0.005 0.000 0.192 64 E C 1.879 178.473 176.600 -0.010 0.000 0.983 64 E CA 1.186 57.602 56.400 0.027 0.000 0.818 64 E CB -0.370 29.340 29.700 0.015 0.000 0.758 64 E HN 0.883 nan 8.360 nan 0.000 0.467 65 E N -0.165 120.033 120.200 -0.004 0.000 2.072 65 E HA -0.157 4.190 4.350 -0.005 0.000 0.191 65 E C 1.861 178.409 176.600 -0.087 0.000 0.985 65 E CA 0.514 56.887 56.400 -0.046 0.000 0.801 65 E CB -0.132 29.538 29.700 -0.050 0.000 0.750 65 E HN 0.154 nan 8.360 nan 0.000 0.452 66 F N 0.753 120.585 119.950 -0.197 0.000 2.102 66 F HA -0.171 4.353 4.527 -0.005 0.000 0.298 66 F C 1.956 177.623 175.800 -0.222 0.000 1.105 66 F CA 1.212 59.081 58.000 -0.219 0.000 1.239 66 F CB -0.449 38.485 39.000 -0.111 0.000 0.991 66 F HN -0.120 nan 8.300 nan 0.000 0.474 67 V N 0.514 120.307 119.914 -0.203 0.000 2.343 67 V HA -0.224 3.893 4.120 -0.005 0.000 0.247 67 V C 2.785 178.566 176.094 -0.521 0.000 1.051 67 V CA 1.902 63.976 62.300 -0.376 0.000 1.036 67 V CB -1.726 30.027 31.823 -0.117 0.000 0.654 67 V HN 0.545 nan 8.190 nan 0.000 0.451 68 G N -0.792 107.806 108.800 -0.337 0.000 2.432 68 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.219 68 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.219 68 G C 1.621 176.298 174.900 -0.372 0.000 1.135 68 G CA 1.221 46.140 45.100 -0.302 0.000 0.767 68 G HN 0.482 nan 8.290 nan 0.000 0.550 69 M N 0.997 120.301 119.600 -0.492 0.000 2.098 69 M HA -0.046 4.431 4.480 -0.005 0.000 0.262 69 M C 2.671 178.468 176.300 -0.839 0.000 1.072 69 M CA 2.007 56.842 55.300 -0.775 0.000 1.133 69 M CB -0.116 31.958 32.600 -0.876 0.000 1.344 69 M HN 0.156 nan 8.290 nan 0.000 0.414 70 V N -1.163 118.210 119.914 -0.902 0.000 2.515 70 V HA -0.105 4.012 4.120 -0.005 0.000 0.250 70 V C 2.008 177.509 176.094 -0.989 0.000 1.058 70 V CA 1.978 63.713 62.300 -0.942 0.000 1.064 70 V CB -1.642 29.481 31.823 -1.166 0.000 0.675 70 V HN 0.704 nan 8.190 nan 0.000 0.461 71 S N 0.164 115.122 115.700 -1.236 0.000 2.603 71 S HA 0.113 4.580 4.470 -0.005 0.000 0.220 71 S C 1.203 175.461 174.600 -0.570 0.000 0.967 71 S CA 0.506 57.873 58.200 -1.389 0.000 0.920 71 S CB -0.637 61.315 63.200 -2.079 0.000 0.773 71 S HN 0.764 nan 8.310 nan 0.000 0.529 72 S N 1.531 116.999 115.700 -0.387 0.000 2.563 72 S HA 0.122 4.589 4.470 -0.005 0.000 0.284 72 S C 1.259 175.846 174.600 -0.021 0.000 1.331 72 S CA -0.452 57.685 58.200 -0.105 0.000 1.047 72 S CB 0.404 63.666 63.200 0.105 0.000 0.859 72 S HN 0.321 nan 8.310 nan 0.000 0.514 73 K N 3.081 123.499 120.400 0.030 0.000 2.280 73 K HA -0.062 4.255 4.320 -0.005 0.000 0.202 73 K C 1.706 178.365 176.600 0.099 0.000 1.047 73 K CA 1.239 57.561 56.287 0.058 0.000 0.942 73 K CB -0.292 32.234 32.500 0.044 0.000 0.739 73 K HN 0.643 nan 8.250 nan 0.000 0.457 74 Q N -0.178 119.703 119.800 0.136 0.000 2.425 74 Q HA 0.049 4.386 4.340 -0.005 0.000 0.204 74 Q C 1.083 177.249 176.000 0.277 0.000 0.933 74 Q CA 0.108 56.026 55.803 0.192 0.000 0.939 74 Q CB 0.552 29.410 28.738 0.199 0.000 1.044 74 Q HN -0.014 nan 8.270 nan 0.000 0.513 75 V N -1.611 118.423 119.914 0.200 0.000 6.561 75 V HA 0.102 4.219 4.120 -0.005 0.000 0.157 75 V C 1.176 177.409 176.094 0.232 0.000 1.389 75 V CA -0.466 61.939 62.300 0.174 0.000 1.058 75 V CB -0.287 31.437 31.823 -0.165 0.000 2.168 75 V HN 0.034 nan 8.190 nan 0.000 0.310 76 L N 0.912 122.172 121.223 0.061 0.000 2.492 76 L HA 0.133 4.470 4.340 -0.005 0.000 0.223 76 L C 2.267 179.270 176.870 0.222 0.000 1.132 76 L CA 1.185 56.130 54.840 0.174 0.000 0.850 76 L CB -0.776 41.378 42.059 0.157 0.000 0.966 76 L HN 0.776 nan 8.230 nan 0.000 0.454 77 G N -0.796 108.067 108.800 0.106 0.000 2.625 77 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.214 77 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.214 77 G C 0.464 175.445 174.900 0.135 0.000 1.132 77 G CA -0.067 45.120 45.100 0.145 0.000 0.782 77 G HN 0.221 nan 8.290 nan 0.000 0.538 78 D N 0.895 121.374 120.400 0.132 0.000 2.358 78 D HA 0.104 4.741 4.640 -0.005 0.000 0.258 78 D C -0.759 175.602 176.300 0.101 0.000 1.223 78 D CA -2.191 51.876 54.000 0.111 0.000 0.886 78 D CB 1.799 42.672 40.800 0.121 0.000 1.120 78 D HN 0.095 nan 8.370 nan 0.000 0.482 79 P HA -0.103 nan 4.420 nan 0.000 0.226 79 P C 0.814 178.130 177.300 0.027 0.000 1.153 79 P CA 0.928 64.052 63.100 0.041 0.000 0.777 79 P CB 0.035 31.750 31.700 0.025 0.000 0.794 80 T N -3.619 110.972 114.554 0.061 0.000 3.144 80 T HA 0.245 4.592 4.350 -0.005 0.000 0.249 80 T C 0.459 175.272 174.700 0.189 0.000 1.089 80 T CA -0.388 61.772 62.100 0.101 0.000 0.989 80 T CB -0.458 68.479 68.868 0.114 0.000 0.992 80 T HN -0.087 nan 8.240 nan 0.000 0.540 81 L N 1.932 123.241 121.223 0.143 0.000 2.307 81 L HA 0.694 5.031 4.340 -0.005 0.000 0.284 81 L C -0.849 176.112 176.870 0.151 0.000 1.023 81 L CA -0.801 54.136 54.840 0.163 0.000 0.810 81 L CB 1.336 43.484 42.059 0.148 0.000 1.231 81 L HN -0.079 nan 8.230 nan 0.000 0.423 82 R N 2.713 123.316 120.500 0.172 0.000 2.599 82 R HA 0.767 5.104 4.340 -0.005 0.000 0.295 82 R C -0.737 175.585 176.300 0.036 0.000 0.963 82 R CA -0.410 55.755 56.100 0.110 0.000 0.883 82 R CB 1.870 32.269 30.300 0.165 0.000 1.171 82 R HN 0.881 nan 8.270 nan 0.000 0.450 83 T N -1.562 112.977 114.554 -0.026 0.000 2.841 83 T HA 0.489 4.835 4.350 -0.005 0.000 0.296 83 T C -0.892 173.715 174.700 -0.154 0.000 1.166 83 T CA -0.873 61.117 62.100 -0.183 0.000 1.007 83 T CB 2.564 71.344 68.868 -0.146 0.000 1.253 83 T HN 0.384 nan 8.240 nan 0.000 0.511 84 Q N 0.514 120.144 119.800 -0.282 0.000 2.374 84 Q HA 0.265 4.602 4.340 -0.005 0.000 0.250 84 Q C -1.707 174.153 176.000 -0.233 0.000 0.918 84 Q CA -0.508 55.200 55.803 -0.157 0.000 0.778 84 Q CB 0.923 29.572 28.738 -0.149 0.000 1.328 84 Q HN 0.892 nan 8.270 nan 0.000 0.445 85 H N 3.292 122.299 119.070 -0.105 0.000 2.820 85 H HA 0.192 4.745 4.556 -0.005 0.000 0.248 85 H C -1.011 174.313 175.328 -0.007 0.000 1.714 85 H CA -0.041 55.947 56.048 -0.101 0.000 1.334 85 H CB -0.270 29.311 29.762 -0.302 0.000 1.693 85 H HN 0.362 nan 8.280 nan 0.000 0.548 86 F N 2.399 122.294 119.950 -0.092 0.000 2.502 86 F HA 0.175 4.698 4.527 -0.006 0.000 0.371 86 F C 0.087 175.884 175.800 -0.006 0.000 1.083 86 F CA -0.712 57.254 58.000 -0.057 0.000 1.174 86 F CB 0.017 38.967 39.000 -0.083 0.000 1.096 86 F HN 0.308 nan 8.300 nan 0.000 0.545 87 I N 5.949 126.346 120.570 -0.289 0.000 2.342 87 I HA 0.351 4.518 4.170 -0.005 0.000 0.291 87 I C 0.842 176.803 176.117 -0.260 0.000 1.010 87 I CA 0.061 61.247 61.300 -0.190 0.000 1.308 87 I CB 0.785 38.691 38.000 -0.157 0.000 1.400 87 I HN 0.706 nan 8.210 nan 0.000 0.488 88 G N 3.796 112.543 108.800 -0.089 0.000 3.310 88 G HA2 0.478 4.435 3.960 -0.005 0.000 0.176 88 G HA3 0.478 4.435 3.960 -0.005 0.000 0.176 88 G C 0.212 175.104 174.900 -0.014 0.000 1.307 88 G CA -0.501 44.574 45.100 -0.042 0.000 0.935 88 G HN 0.720 nan 8.290 nan 0.000 0.628 89 G N -0.384 108.417 108.800 0.002 0.000 2.305 89 G HA2 0.421 4.378 3.960 -0.005 0.000 0.243 89 G HA3 0.421 4.378 3.960 -0.005 0.000 0.243 89 G C -0.430 174.430 174.900 -0.066 0.000 1.288 89 G CA 0.504 45.594 45.100 -0.016 0.000 0.901 89 G HN 0.469 nan 8.290 nan 0.000 0.516 90 T N 2.156 116.645 114.554 -0.108 0.000 2.881 90 T HA 0.613 4.960 4.350 -0.005 0.000 0.290 90 T C 0.063 174.524 174.700 -0.399 0.000 1.000 90 T CA -0.679 61.228 62.100 -0.321 0.000 0.978 90 T CB 1.646 70.332 68.868 -0.303 0.000 0.997 90 T HN 0.894 nan 8.240 nan 0.000 0.443 91 R N 1.121 121.303 120.500 -0.529 0.000 2.854 91 R HA 0.803 5.139 4.340 -0.005 0.000 0.271 91 R C -1.760 174.236 176.300 -0.507 0.000 0.994 91 R CA -1.075 54.812 56.100 -0.355 0.000 0.945 91 R CB 1.710 31.922 30.300 -0.148 0.000 1.194 91 R HN 0.514 nan 8.270 nan 0.000 0.476 92 W N 0.213 121.513 121.300 -0.000 0.000 2.799 92 W HA 0.482 5.139 4.660 -0.004 0.000 0.349 92 W C -0.702 175.830 176.519 0.022 0.000 1.100 92 W CA -0.671 56.663 57.345 -0.018 0.000 1.174 92 W CB 2.118 31.545 29.460 -0.054 0.000 1.427 92 W HN 0.480 nan 8.180 nan 0.000 0.547 93 E N 1.556 121.922 120.200 0.277 0.000 2.281 93 E HA 0.142 4.489 4.350 -0.005 0.000 0.266 93 E C -1.093 175.598 176.600 0.151 0.000 0.893 93 E CA -1.091 55.422 56.400 0.189 0.000 0.798 93 E CB 2.162 31.978 29.700 0.193 0.000 1.245 93 E HN 0.240 nan 8.360 nan 0.000 0.410 94 K N 3.057 123.529 120.400 0.120 0.000 2.312 94 K HA 0.171 4.487 4.320 -0.005 0.000 0.287 94 K C 0.431 177.104 176.600 0.122 0.000 1.062 94 K CA -0.115 56.236 56.287 0.107 0.000 0.934 94 K CB 0.873 33.425 32.500 0.087 0.000 1.027 94 K HN 0.301 nan 8.250 nan 0.000 0.478 95 V N 2.507 122.508 119.914 0.144 0.000 2.426 95 V HA -0.071 4.046 4.120 -0.005 0.000 0.242 95 V C 0.715 176.881 176.094 0.120 0.000 1.036 95 V CA 1.455 63.837 62.300 0.136 0.000 1.044 95 V CB 0.154 32.073 31.823 0.160 0.000 0.688 95 V HN 0.976 nan 8.190 nan 0.000 0.462 96 S N -1.743 114.042 115.700 0.141 0.000 2.790 96 S HA 0.315 4.782 4.470 -0.005 0.000 0.292 96 S C 0.458 175.146 174.600 0.147 0.000 1.197 96 S CA -0.387 57.883 58.200 0.117 0.000 0.851 96 S CB 1.378 64.632 63.200 0.089 0.000 1.217 96 S HN 0.212 nan 8.310 nan 0.000 0.526 97 E N 1.075 121.336 120.200 0.102 0.000 2.160 97 E HA -0.140 4.207 4.350 -0.005 0.000 0.195 97 E C 0.218 176.872 176.600 0.090 0.000 0.991 97 E CA 1.622 58.076 56.400 0.090 0.000 0.810 97 E CB -0.283 29.438 29.700 0.035 0.000 0.742 97 E HN 0.740 nan 8.360 nan 0.000 0.466 98 D N -0.200 120.247 120.400 0.078 0.000 2.599 98 D HA 0.085 4.722 4.640 -0.005 0.000 0.249 98 D C -0.483 175.939 176.300 0.203 0.000 1.313 98 D CA -0.093 53.898 54.000 -0.016 0.000 0.815 98 D CB -0.052 40.681 40.800 -0.112 0.000 1.077 98 D HN 0.011 nan 8.370 nan 0.000 0.492 99 E N 0.043 120.466 120.200 0.372 0.000 2.260 99 E HA 0.540 4.887 4.350 -0.005 0.000 0.266 99 E C -1.307 175.516 176.600 0.371 0.000 0.887 99 E CA -0.895 55.739 56.400 0.389 0.000 0.777 99 E CB 3.016 32.850 29.700 0.223 0.000 1.205 99 E HN -0.122 nan 8.360 nan 0.000 0.414 100 V N 4.046 124.165 119.914 0.341 0.000 2.789 100 V HA 0.484 4.601 4.120 -0.005 0.000 0.311 100 V C -0.499 175.739 176.094 0.240 0.000 1.073 100 V CA -0.683 61.708 62.300 0.151 0.000 0.921 100 V CB 2.031 33.681 31.823 -0.288 0.000 1.009 100 V HN 0.618 nan 8.190 nan 0.000 0.426 101 I N 2.874 123.534 120.570 0.151 0.000 2.404 101 I HA 0.667 4.834 4.170 -0.005 0.000 0.293 101 I C 0.572 176.658 176.117 -0.052 0.000 0.992 101 I CA -0.274 60.986 61.300 -0.065 0.000 1.149 101 I CB 1.921 39.774 38.000 -0.245 0.000 1.315 101 I HN 0.738 nan 8.210 nan 0.000 0.446 102 G N 5.266 113.948 108.800 -0.196 0.000 2.470 102 G HA2 0.562 4.519 3.960 -0.005 0.000 0.320 102 G HA3 0.562 4.519 3.960 -0.005 0.000 0.320 102 G C -1.592 172.654 174.900 -1.089 0.000 1.245 102 G CA -0.262 44.466 45.100 -0.620 0.000 0.935 102 G HN 0.372 nan 8.290 nan 0.000 0.476 103 Y N 2.338 122.066 120.300 -0.953 0.000 2.342 103 Y HA 0.391 4.938 4.550 -0.004 0.000 0.338 103 Y C 0.484 175.868 175.900 -0.860 0.000 0.965 103 Y CA -0.500 57.181 58.100 -0.700 0.000 1.159 103 Y CB 1.259 39.466 38.460 -0.422 0.000 1.157 103 Y HN 0.421 nan 8.280 nan 0.000 0.486 104 H N 2.916 121.804 119.070 -0.304 0.000 2.589 104 H HA 0.273 4.826 4.556 -0.005 0.000 0.351 104 H C -0.812 174.425 175.328 -0.152 0.000 1.074 104 H CA -0.966 54.908 56.048 -0.290 0.000 1.203 104 H CB 1.667 31.173 29.762 -0.426 0.000 1.558 104 H HN 0.646 nan 8.280 nan 0.000 0.522 105 Q N 1.993 121.805 119.800 0.020 0.000 2.314 105 Q HA 0.306 4.643 4.340 -0.005 0.000 0.258 105 Q C -0.693 175.338 176.000 0.052 0.000 0.954 105 Q CA -0.352 55.474 55.803 0.038 0.000 0.890 105 Q CB 1.187 29.950 28.738 0.041 0.000 1.210 105 Q HN 0.258 nan 8.270 nan 0.000 0.410 106 L N 2.281 123.539 121.223 0.059 0.000 2.408 106 L HA 0.449 4.786 4.340 -0.005 0.000 0.268 106 L C -0.788 176.087 176.870 0.009 0.000 0.986 106 L CA -0.192 54.687 54.840 0.064 0.000 0.820 106 L CB 1.956 44.079 42.059 0.108 0.000 1.303 106 L HN 0.468 nan 8.230 nan 0.000 0.411 107 R N 3.399 123.906 120.500 0.011 0.000 2.435 107 R HA 0.631 4.968 4.340 -0.005 0.000 0.308 107 R C -1.924 174.272 176.300 -0.172 0.000 0.975 107 R CA -0.429 55.595 56.100 -0.127 0.000 0.867 107 R CB 1.486 31.761 30.300 -0.042 0.000 1.171 107 R HN 0.423 nan 8.270 nan 0.000 0.470 108 V N 7.032 126.768 119.914 -0.297 0.000 2.266 108 V HA 0.331 4.448 4.120 -0.005 0.000 0.271 108 V C -2.024 173.859 176.094 -0.351 0.000 1.032 108 V CA -1.709 60.365 62.300 -0.376 0.000 0.806 108 V CB 1.076 32.654 31.823 -0.410 0.000 1.052 108 V HN 0.657 nan 8.190 nan 0.000 0.449 109 P HA 0.361 nan 4.420 nan 0.000 0.275 109 P C -0.963 176.188 177.300 -0.248 0.000 1.228 109 P CA -0.057 62.805 63.100 -0.396 0.000 0.786 109 P CB 0.993 32.220 31.700 -0.789 0.000 0.927 110 H N -0.106 119.075 119.070 0.185 0.000 2.679 110 H HA 0.543 5.096 4.556 -0.005 0.000 0.360 110 H C -0.392 174.981 175.328 0.075 0.000 1.105 110 H CA -0.439 55.665 56.048 0.094 0.000 1.196 110 H CB 2.097 31.900 29.762 0.069 0.000 1.636 110 H HN 0.336 nan 8.280 nan 0.000 0.531 111 Q N 2.320 122.189 119.800 0.115 0.000 2.269 111 Q HA 0.414 4.751 4.340 -0.005 0.000 0.263 111 Q C -1.150 174.831 176.000 -0.032 0.000 0.983 111 Q CA -0.791 54.996 55.803 -0.028 0.000 0.777 111 Q CB 1.397 30.095 28.738 -0.066 0.000 1.273 111 Q HN 0.597 nan 8.270 nan 0.000 0.440 112 R N 2.362 122.781 120.500 -0.135 0.000 2.474 112 R HA 0.462 4.799 4.340 -0.005 0.000 0.295 112 R C -1.124 175.060 176.300 -0.194 0.000 0.980 112 R CA -0.422 55.647 56.100 -0.052 0.000 0.934 112 R CB 1.137 31.400 30.300 -0.060 0.000 1.101 112 R HN 0.490 nan 8.270 nan 0.000 0.469 113 Y N 0.397 120.682 120.300 -0.025 0.000 2.528 113 Y HA 0.207 4.754 4.550 -0.005 0.000 0.335 113 Y C 1.363 177.252 175.900 -0.020 0.000 1.093 113 Y CA -0.858 57.228 58.100 -0.024 0.000 1.134 113 Y CB 1.436 39.885 38.460 -0.019 0.000 1.253 113 Y HN 0.468 nan 8.280 nan 0.000 0.478 114 K N 0.086 120.564 120.400 0.131 0.000 2.097 114 K HA -0.115 4.202 4.320 -0.005 0.000 0.206 114 K C -0.686 175.956 176.600 0.071 0.000 1.049 114 K CA 2.023 58.350 56.287 0.068 0.000 0.933 114 K CB 0.102 32.629 32.500 0.044 0.000 0.717 114 K HN 0.917 nan 8.250 nan 0.000 0.442 115 D N -4.172 116.282 120.400 0.090 0.000 2.692 115 D HA -0.034 4.603 4.640 -0.005 0.000 0.303 115 D C 0.531 176.846 176.300 0.025 0.000 1.278 115 D CA -0.226 53.805 54.000 0.051 0.000 0.852 115 D CB 0.553 41.370 40.800 0.029 0.000 1.375 115 D HN -0.055 nan 8.370 nan 0.000 0.453 116 T N -3.268 111.285 114.554 -0.001 0.000 2.869 116 T HA -0.239 4.108 4.350 -0.005 0.000 0.270 116 T C 1.672 176.334 174.700 -0.064 0.000 1.082 116 T CA 2.137 64.215 62.100 -0.036 0.000 1.123 116 T CB -1.280 67.574 68.868 -0.023 0.000 0.856 116 T HN 0.658 nan 8.240 nan 0.000 0.499 117 T N -0.314 114.215 114.554 -0.040 0.000 3.035 117 T HA 0.066 4.412 4.350 -0.005 0.000 0.268 117 T C 1.338 175.989 174.700 -0.081 0.000 1.109 117 T CA 0.713 62.786 62.100 -0.045 0.000 1.119 117 T CB -0.695 68.165 68.868 -0.014 0.000 0.900 117 T HN 0.407 nan 8.240 nan 0.000 0.503 118 M N -0.212 119.316 119.600 -0.118 0.000 2.576 118 M HA -0.217 4.260 4.480 -0.005 0.000 0.200 118 M C 0.625 176.943 176.300 0.030 0.000 0.487 118 M CA 0.836 55.963 55.300 -0.287 0.000 0.553 118 M CB -2.088 30.167 32.600 -0.576 0.000 2.042 118 M HN 0.470 nan 8.290 nan 0.000 0.758 119 K N 0.894 121.354 120.400 0.101 0.000 2.243 119 K HA 0.013 4.330 4.320 -0.005 0.000 0.201 119 K C 0.762 177.445 176.600 0.138 0.000 1.051 119 K CA 1.341 57.688 56.287 0.100 0.000 0.970 119 K CB 0.303 32.833 32.500 0.050 0.000 0.755 119 K HN 0.734 nan 8.250 nan 0.000 0.465 120 E N -0.022 120.287 120.200 0.180 0.000 2.290 120 E HA 0.253 4.600 4.350 -0.005 0.000 0.274 120 E C -1.144 175.443 176.600 -0.021 0.000 0.889 120 E CA -0.859 55.586 56.400 0.074 0.000 0.760 120 E CB 1.827 31.542 29.700 0.025 0.000 1.206 120 E HN -0.280 nan 8.360 nan 0.000 0.419 121 V N 3.537 123.321 119.914 -0.218 0.000 2.555 121 V HA 0.124 4.241 4.120 -0.005 0.000 0.286 121 V C 1.126 177.070 176.094 -0.252 0.000 1.044 121 V CA 0.662 62.685 62.300 -0.462 0.000 1.026 121 V CB 1.029 32.564 31.823 -0.479 0.000 0.981 121 V HN 1.022 nan 8.190 nan 0.000 0.480 122 T N 0.960 115.377 114.554 -0.228 0.000 2.990 122 T HA 0.385 4.732 4.350 -0.005 0.000 0.249 122 T C 0.240 174.855 174.700 -0.141 0.000 1.039 122 T CA 0.071 62.090 62.100 -0.136 0.000 1.036 122 T CB 0.406 69.227 68.868 -0.079 0.000 0.994 122 T HN 0.448 nan 8.240 nan 0.000 0.489 123 M N 0.464 119.953 119.600 -0.185 0.000 2.414 123 M HA 0.492 4.969 4.480 -0.005 0.000 0.287 123 M C -2.329 173.849 176.300 -0.203 0.000 1.181 123 M CA -0.552 54.648 55.300 -0.166 0.000 0.933 123 M CB 2.433 34.957 32.600 -0.127 0.000 1.732 123 M HN -0.069 nan 8.290 nan 0.000 0.486 124 K N 1.252 121.524 120.400 -0.213 0.000 2.435 124 K HA 0.903 5.220 4.320 -0.005 0.000 0.251 124 K C -0.917 175.620 176.600 -0.105 0.000 0.954 124 K CA -1.019 55.117 56.287 -0.253 0.000 0.820 124 K CB 2.600 34.699 32.500 -0.669 0.000 1.292 124 K HN 0.822 nan 8.250 nan 0.000 0.436 125 G N 1.872 110.669 108.800 -0.005 0.000 2.269 125 G HA2 0.231 4.188 3.960 -0.005 0.000 0.297 125 G HA3 0.231 4.188 3.960 -0.005 0.000 0.297 125 G C -1.833 173.313 174.900 0.410 0.000 1.340 125 G CA -0.612 44.592 45.100 0.173 0.000 1.240 125 G HN 0.646 nan 8.290 nan 0.000 0.596 126 H N 1.190 120.405 119.070 0.242 0.000 2.551 126 H HA 0.647 5.199 4.556 -0.005 0.000 0.321 126 H C 0.387 175.440 175.328 -0.459 0.000 1.028 126 H CA -0.589 55.438 56.048 -0.034 0.000 1.215 126 H CB 2.135 31.867 29.762 -0.050 0.000 1.414 126 H HN 0.724 nan 8.280 nan 0.000 0.480 127 A N 3.105 125.598 122.820 -0.544 0.000 2.331 127 A HA 0.308 4.625 4.320 -0.005 0.000 0.283 127 A C -0.790 176.265 177.584 -0.882 0.000 1.142 127 A CA -0.608 50.897 52.037 -0.888 0.000 0.812 127 A CB -0.007 18.272 19.000 -1.202 0.000 1.074 127 A HN 0.798 nan 8.150 nan 0.000 0.497 128 H N 0.806 119.568 119.070 -0.514 0.000 2.551 128 H HA 0.602 5.156 4.556 -0.004 0.000 0.321 128 H C -0.141 175.059 175.328 -0.214 0.000 1.028 128 H CA 0.063 55.866 56.048 -0.408 0.000 1.215 128 H CB 1.593 30.918 29.762 -0.730 0.000 1.414 128 H HN 0.568 nan 8.280 nan 0.000 0.480 129 S N 2.023 117.701 115.700 -0.037 0.000 2.570 129 S HA 0.797 5.263 4.470 -0.005 0.000 0.286 129 S C -0.990 173.648 174.600 0.064 0.000 1.099 129 S CA -0.694 57.521 58.200 0.025 0.000 0.913 129 S CB 0.997 64.207 63.200 0.017 0.000 1.085 129 S HN 0.736 nan 8.310 nan 0.000 0.480 130 A N 3.756 126.624 122.820 0.081 0.000 2.316 130 A HA 0.501 4.818 4.320 -0.005 0.000 0.324 130 A C -0.225 177.404 177.584 0.076 0.000 1.375 130 A CA -0.665 51.417 52.037 0.075 0.000 0.882 130 A CB -0.152 18.896 19.000 0.081 0.000 1.152 130 A HN 0.849 nan 8.150 nan 0.000 0.512 131 N N 1.812 120.539 118.700 0.045 0.000 2.479 131 N HA 0.414 5.151 4.740 -0.005 0.000 0.285 131 N C -1.167 174.261 175.510 -0.136 0.000 1.075 131 N CA -0.312 52.752 53.050 0.022 0.000 0.967 131 N CB 1.627 40.142 38.487 0.046 0.000 1.137 131 N HN 0.657 nan 8.380 nan 0.000 0.472 132 L N 3.655 124.758 121.223 -0.199 0.000 2.298 132 L HA 0.376 4.713 4.340 -0.005 0.000 0.284 132 L C -0.893 175.621 176.870 -0.593 0.000 1.013 132 L CA -0.605 53.875 54.840 -0.601 0.000 0.824 132 L CB 0.561 42.211 42.059 -0.681 0.000 1.221 132 L HN 0.590 nan 8.230 nan 0.000 0.418 133 H N 4.408 122.984 119.070 -0.825 0.000 2.492 133 H HA 0.343 4.896 4.556 -0.005 0.000 0.345 133 H C -1.225 173.449 175.328 -1.091 0.000 1.136 133 H CA -0.883 54.636 56.048 -0.883 0.000 1.202 133 H CB 1.714 31.116 29.762 -0.600 0.000 1.524 133 H HN 0.513 nan 8.280 nan 0.000 0.506 134 W N 2.818 123.665 121.300 -0.755 0.000 2.469 134 W HA 0.243 4.900 4.660 -0.005 0.000 0.320 134 W C -1.115 174.925 176.519 -0.798 0.000 1.086 134 W CA -0.592 56.409 57.345 -0.573 0.000 1.211 134 W CB 1.022 30.236 29.460 -0.411 0.000 1.298 134 W HN 0.555 nan 8.180 nan 0.000 0.525 135 Y N 1.969 122.348 120.300 0.131 0.000 2.425 135 Y HA 0.363 4.909 4.550 -0.005 0.000 0.344 135 Y C 0.235 176.364 175.900 0.381 0.000 0.969 135 Y CA -1.104 57.115 58.100 0.198 0.000 1.052 135 Y CB 1.683 40.242 38.460 0.166 0.000 1.215 135 Y HN 0.003 nan 8.280 nan 0.000 0.451 136 K N 2.240 122.931 120.400 0.485 0.000 2.345 136 K HA 0.324 4.641 4.320 -0.005 0.000 0.255 136 K C -1.020 175.638 176.600 0.096 0.000 0.934 136 K CA -0.974 55.487 56.287 0.290 0.000 0.801 136 K CB 2.542 35.099 32.500 0.095 0.000 1.137 136 K HN 0.589 nan 8.250 nan 0.000 0.424 137 K N 3.868 124.047 120.400 -0.368 0.000 2.284 137 K HA 0.334 4.651 4.320 -0.005 0.000 0.287 137 K C -0.615 175.762 176.600 -0.371 0.000 1.081 137 K CA -0.220 55.583 56.287 -0.806 0.000 0.910 137 K CB 0.220 31.853 32.500 -1.445 0.000 1.088 137 K HN 0.518 nan 8.250 nan 0.000 0.478 138 I N 4.411 124.836 120.570 -0.241 0.000 2.382 138 I HA 0.107 4.274 4.170 -0.005 0.000 0.286 138 I C -0.579 175.460 176.117 -0.130 0.000 1.002 138 I CA -0.661 60.555 61.300 -0.140 0.000 1.135 138 I CB 1.691 39.651 38.000 -0.067 0.000 1.288 138 I HN 0.714 nan 8.210 nan 0.000 0.448 139 D N 5.393 125.721 120.400 -0.120 0.000 2.699 139 D HA -0.182 4.455 4.640 -0.005 0.000 0.239 139 D C 1.138 177.367 176.300 -0.118 0.000 1.136 139 D CA 1.617 55.559 54.000 -0.096 0.000 0.668 139 D CB -1.048 39.715 40.800 -0.061 0.000 1.060 139 D HN 1.139 nan 8.370 nan 0.000 0.429 140 G N -2.233 106.461 108.800 -0.177 0.000 2.189 140 G HA2 -0.293 3.663 3.960 -0.005 0.000 0.267 140 G HA3 -0.293 3.663 3.960 -0.005 0.000 0.267 140 G C 0.341 175.101 174.900 -0.233 0.000 0.975 140 G CA 0.462 45.443 45.100 -0.199 0.000 0.644 140 G HN 0.728 nan 8.290 nan 0.000 0.537 141 V N -0.222 119.555 119.914 -0.227 0.000 2.495 141 V HA 0.604 4.721 4.120 -0.005 0.000 0.298 141 V C 0.159 176.142 176.094 -0.185 0.000 1.031 141 V CA -1.116 61.090 62.300 -0.156 0.000 0.871 141 V CB 1.372 33.170 31.823 -0.043 0.000 0.988 141 V HN 0.298 nan 8.190 nan 0.000 0.432 142 W N 4.501 125.798 121.300 -0.005 0.000 2.303 142 W HA 0.428 5.086 4.660 -0.004 0.000 0.318 142 W C 0.487 177.062 176.519 0.093 0.000 1.362 142 W CA -0.154 57.205 57.345 0.023 0.000 1.234 142 W CB 0.661 30.088 29.460 -0.054 0.000 1.248 142 W HN 0.277 nan 8.180 nan 0.000 0.546 143 K N 3.734 124.376 120.400 0.403 0.000 2.318 143 K HA 0.331 4.648 4.320 -0.005 0.000 0.249 143 K C -1.099 175.758 176.600 0.428 0.000 0.942 143 K CA -1.407 55.083 56.287 0.338 0.000 0.808 143 K CB 1.727 34.340 32.500 0.189 0.000 1.189 143 K HN 0.340 nan 8.250 nan 0.000 0.428 144 F N 1.684 121.770 119.950 0.227 0.000 2.502 144 F HA 0.211 4.734 4.527 -0.006 0.000 0.371 144 F C 0.572 176.317 175.800 -0.091 0.000 1.083 144 F CA 0.029 58.058 58.000 0.049 0.000 1.174 144 F CB 0.564 39.563 39.000 -0.002 0.000 1.096 144 F HN 0.621 nan 8.300 nan 0.000 0.545 145 A N 4.771 127.200 122.820 -0.652 0.000 2.535 145 A HA 0.674 4.991 4.320 -0.005 0.000 0.273 145 A C 0.629 177.819 177.584 -0.657 0.000 1.267 145 A CA 0.326 52.071 52.037 -0.486 0.000 0.940 145 A CB -0.843 18.035 19.000 -0.202 0.000 1.101 145 A HN 1.467 nan 8.150 nan 0.000 0.521 146 G N -0.753 107.284 108.800 -1.271 0.000 2.347 146 G HA2 0.444 4.401 3.960 -0.005 0.000 0.477 146 G HA3 0.444 4.401 3.960 -0.005 0.000 0.477 146 G C -1.099 173.405 174.900 -0.660 0.000 1.349 146 G CA -0.328 44.317 45.100 -0.758 0.000 1.000 146 G HN 1.415 nan 8.290 nan 0.000 0.605 147 L N -2.564 118.567 121.223 -0.153 0.000 2.540 147 L HA 0.999 5.336 4.340 -0.005 0.000 0.256 147 L C -1.013 175.940 176.870 0.139 0.000 1.001 147 L CA -1.195 53.565 54.840 -0.133 0.000 0.843 147 L CB 2.561 44.541 42.059 -0.130 0.000 1.436 147 L HN 0.817 nan 8.230 nan 0.000 0.410 148 K N 2.919 123.335 120.400 0.028 0.000 2.664 148 K HA 0.536 4.853 4.320 -0.005 0.000 0.234 148 K C -2.830 173.872 176.600 0.170 0.000 0.980 148 K CA -1.461 54.928 56.287 0.170 0.000 0.996 148 K CB 1.956 34.527 32.500 0.119 0.000 1.190 148 K HN 0.508 nan 8.250 nan 0.000 0.479 149 P HA 0.189 nan 4.420 nan 0.000 0.276 149 P C -1.061 176.364 177.300 0.208 0.000 1.252 149 P CA -0.209 63.034 63.100 0.238 0.000 0.802 149 P CB 0.981 32.835 31.700 0.256 0.000 1.035 150 D N 1.313 121.810 120.400 0.161 0.000 2.429 150 D HA 0.252 4.889 4.640 -0.005 0.000 0.255 150 D C -0.528 175.853 176.300 0.136 0.000 1.257 150 D CA -0.363 53.732 54.000 0.158 0.000 0.890 150 D CB -0.493 40.390 40.800 0.139 0.000 1.267 150 D HN 0.159 nan 8.370 nan 0.000 0.521 151 I N 3.403 124.057 120.570 0.141 0.000 2.483 151 I HA 0.100 4.267 4.170 -0.005 0.000 0.291 151 I C 1.556 177.770 176.117 0.162 0.000 1.112 151 I CA -0.265 61.092 61.300 0.094 0.000 1.350 151 I CB 0.749 38.797 38.000 0.080 0.000 1.419 151 I HN 0.085 nan 8.210 nan 0.000 0.523 152 R N 6.521 127.126 120.500 0.176 0.000 2.073 152 R HA 0.029 4.366 4.340 -0.005 0.000 0.229 152 R C -0.268 176.287 176.300 0.425 0.000 1.120 152 R CA 1.294 57.569 56.100 0.292 0.000 0.967 152 R CB 0.129 30.651 30.300 0.369 0.000 0.862 152 R HN 0.796 nan 8.270 nan 0.000 0.436 153 W N -3.032 118.355 121.300 0.146 0.000 2.982 153 W HA 0.627 5.286 4.660 -0.002 0.000 0.344 153 W C -1.007 175.674 176.519 0.270 0.000 1.215 153 W CA -1.135 56.307 57.345 0.162 0.000 1.182 153 W CB 0.243 29.751 29.460 0.081 0.000 1.437 153 W HN 0.025 nan 8.180 nan 0.000 0.570 154 G N 0.560 109.554 108.800 0.324 0.000 2.571 154 G HA2 0.486 4.443 3.960 -0.005 0.000 0.304 154 G HA3 0.486 4.443 3.960 -0.005 0.000 0.304 154 G C -1.799 173.246 174.900 0.242 0.000 1.314 154 G CA -0.773 44.396 45.100 0.115 0.000 0.975 154 G HN 0.553 nan 8.290 nan 0.000 0.485 155 E N 0.515 120.782 120.200 0.112 0.000 2.313 155 E HA 0.572 4.919 4.350 -0.005 0.000 0.272 155 E C 0.007 176.579 176.600 -0.045 0.000 1.038 155 E CA -0.334 56.078 56.400 0.019 0.000 0.863 155 E CB 0.644 30.319 29.700 -0.042 0.000 1.060 155 E HN 0.371 nan 8.360 nan 0.000 0.402 156 F N 0.855 120.811 119.950 0.010 0.000 2.183 156 F HA -0.347 4.178 4.527 -0.004 0.000 0.318 156 F C 0.450 176.252 175.800 0.004 0.000 0.287 156 F CA 1.163 59.131 58.000 -0.053 0.000 0.912 156 F CB -0.778 38.096 39.000 -0.210 0.000 4.135 156 F HN 0.584 nan 8.300 nan 0.000 0.137 157 D N 0.719 121.246 120.400 0.211 0.000 2.970 157 D HA 0.196 4.833 4.640 -0.005 0.000 0.282 157 D C 0.925 177.262 176.300 0.062 0.000 1.291 157 D CA -0.112 53.951 54.000 0.104 0.000 0.967 157 D CB -0.309 40.513 40.800 0.037 0.000 1.017 157 D HN 0.303 nan 8.370 nan 0.000 0.512 158 F N 2.892 122.854 119.950 0.020 0.000 2.171 158 F HA -0.222 4.302 4.527 -0.005 0.000 0.300 158 F C 2.046 177.850 175.800 0.007 0.000 1.090 158 F CA 1.500 59.487 58.000 -0.021 0.000 1.293 158 F CB 0.174 39.184 39.000 0.016 0.000 1.013 158 F HN 0.080 nan 8.300 nan 0.000 0.486 159 D N 0.134 120.460 120.400 -0.122 0.000 2.221 159 D HA -0.243 4.394 4.640 -0.005 0.000 0.204 159 D C 1.869 178.046 176.300 -0.206 0.000 0.982 159 D CA 1.325 55.236 54.000 -0.149 0.000 0.857 159 D CB -0.709 40.105 40.800 0.023 0.000 0.934 159 D HN 0.398 nan 8.370 nan 0.000 0.475 160 R N -0.336 120.049 120.500 -0.191 0.000 2.210 160 R HA 0.157 4.494 4.340 -0.005 0.000 0.203 160 R C 2.373 178.525 176.300 -0.247 0.000 1.010 160 R CA -0.208 55.794 56.100 -0.164 0.000 1.008 160 R CB 0.160 30.399 30.300 -0.101 0.000 0.923 160 R HN 0.154 nan 8.270 nan 0.000 0.469 161 I N 0.518 120.835 120.570 -0.422 0.000 2.151 161 I HA -0.244 3.923 4.170 -0.005 0.000 0.243 161 I C 0.958 176.693 176.117 -0.636 0.000 1.080 161 I CA 1.773 62.713 61.300 -0.600 0.000 1.339 161 I CB -0.448 37.010 38.000 -0.903 0.000 1.039 161 I HN 0.044 nan 8.210 nan 0.000 0.409 162 F N 1.001 120.805 119.950 -0.243 0.000 2.983 162 F HA 0.212 4.736 4.527 -0.006 0.000 0.307 162 F C 1.834 177.591 175.800 -0.072 0.000 1.218 162 F CA -0.545 57.406 58.000 -0.081 0.000 1.323 162 F CB -0.470 38.557 39.000 0.047 0.000 0.989 162 F HN 0.043 nan 8.300 nan 0.000 0.509 163 E N 1.016 121.226 120.200 0.018 0.000 2.049 163 E HA -0.226 4.121 4.350 -0.005 0.000 0.198 163 E C 1.163 177.782 176.600 0.031 0.000 1.007 163 E CA 1.961 58.359 56.400 -0.004 0.000 0.809 163 E CB 0.178 29.856 29.700 -0.036 0.000 0.749 163 E HN 0.353 nan 8.360 nan 0.000 0.450 164 D N -0.626 119.808 120.400 0.056 0.000 2.097 164 D HA -0.089 4.548 4.640 -0.005 0.000 0.197 164 D C 1.859 178.212 176.300 0.089 0.000 0.984 164 D CA 1.400 55.432 54.000 0.054 0.000 0.826 164 D CB -0.729 40.105 40.800 0.057 0.000 0.973 164 D HN 0.373 nan 8.370 nan 0.000 0.460 165 G N 0.807 109.727 108.800 0.200 0.000 2.418 165 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.217 165 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.217 165 G C 1.712 176.769 174.900 0.261 0.000 1.158 165 G CA 0.454 45.736 45.100 0.302 0.000 0.771 165 G HN 0.237 nan 8.290 nan 0.000 0.545 166 R N 0.393 120.971 120.500 0.129 0.000 2.120 166 R HA -0.010 4.327 4.340 -0.005 0.000 0.234 166 R C 2.508 178.806 176.300 -0.003 0.000 1.123 166 R CA 1.360 57.446 56.100 -0.024 0.000 0.975 166 R CB -0.200 29.977 30.300 -0.205 0.000 0.866 166 R HN 0.491 nan 8.270 nan 0.000 0.446 167 E N -0.367 119.831 120.200 -0.004 0.000 2.072 167 E HA -0.091 4.256 4.350 -0.005 0.000 0.190 167 E C 1.864 178.432 176.600 -0.053 0.000 0.982 167 E CA 1.418 57.802 56.400 -0.027 0.000 0.803 167 E CB 0.009 29.690 29.700 -0.031 0.000 0.755 167 E HN 0.230 nan 8.360 nan 0.000 0.453 168 T N 0.611 115.102 114.554 -0.106 0.000 2.737 168 T HA -0.096 4.251 4.350 -0.005 0.000 0.265 168 T C 1.322 175.781 174.700 -0.401 0.000 1.038 168 T CA 1.133 63.045 62.100 -0.314 0.000 1.144 168 T CB -0.185 68.367 68.868 -0.527 0.000 0.866 168 T HN 0.081 nan 8.240 nan 0.000 0.434 169 F N 0.265 120.265 119.950 0.082 0.000 2.714 169 F HA 0.387 4.911 4.527 -0.005 0.000 0.294 169 F C 2.257 178.192 175.800 0.227 0.000 1.120 169 F CA -0.140 57.963 58.000 0.172 0.000 1.398 169 F CB 0.106 39.218 39.000 0.186 0.000 1.120 169 F HN 0.197 nan 8.300 nan 0.000 0.589 170 G N -1.653 107.288 108.800 0.236 0.000 3.324 170 G HA2 0.076 4.033 3.960 -0.005 0.000 0.251 170 G HA3 0.076 4.033 3.960 -0.005 0.000 0.251 170 G C 0.021 174.953 174.900 0.053 0.000 1.072 170 G CA -0.130 45.056 45.100 0.143 0.000 0.787 170 G HN 0.113 nan 8.290 nan 0.000 0.537 171 D N 0.341 120.763 120.400 0.036 0.000 2.911 171 D HA -0.120 4.517 4.640 -0.005 0.000 0.227 171 D C 0.851 177.143 176.300 -0.014 0.000 1.164 171 D CA 0.925 54.925 54.000 -0.000 0.000 0.782 171 D CB -0.276 40.527 40.800 0.005 0.000 1.094 171 D HN 0.284 nan 8.370 nan 0.000 0.425 172 K N 0.000 120.388 120.400 -0.020 0.000 2.780 172 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 172 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 172 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543