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 1qy0_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.640 176.600 0.066 0.000 1.382 1 E CA 0.000 56.459 56.400 0.098 0.000 0.976 1 E CB 0.000 29.773 29.700 0.122 0.000 0.812 2 E N 0.435 120.662 120.200 0.046 0.000 2.244 2 E HA 0.856 5.206 4.350 -0.001 0.000 0.266 2 E C -0.895 175.707 176.600 0.002 0.000 0.914 2 E CA -1.147 55.235 56.400 -0.029 0.000 0.794 2 E CB 2.204 31.938 29.700 0.057 0.000 1.210 2 E HN 0.695 nan 8.360 nan 0.000 0.414 3 A N 1.044 123.826 122.820 -0.063 0.000 2.593 3 A HA 0.665 4.985 4.320 -0.001 0.000 0.290 3 A C -1.221 176.388 177.584 0.042 0.000 1.126 3 A CA -0.627 51.453 52.037 0.072 0.000 0.695 3 A CB 2.058 21.216 19.000 0.264 0.000 1.290 3 A HN 0.382 nan 8.150 nan 0.000 0.414 4 S N -0.756 114.966 115.700 0.037 0.000 2.532 4 S HA 0.506 4.975 4.470 -0.001 0.000 0.301 4 S C 1.247 175.613 174.600 -0.390 0.000 1.083 4 S CA 0.289 58.425 58.200 -0.106 0.000 1.025 4 S CB 1.436 64.602 63.200 -0.056 0.000 1.056 4 S HN 1.816 nan 8.310 nan 0.000 0.494 5 S N 2.033 117.272 115.700 -0.767 0.000 2.442 5 S HA -0.114 4.355 4.470 -0.001 0.000 0.236 5 S C 1.559 175.818 174.600 -0.569 0.000 1.007 5 S CA 1.576 58.906 58.200 -1.450 0.000 0.965 5 S CB -1.110 61.543 63.200 -0.911 0.000 0.773 5 S HN 0.952 nan 8.310 nan 0.000 0.504 6 T N -1.581 112.802 114.554 -0.285 0.000 3.129 6 T HA 0.387 4.737 4.350 -0.001 0.000 0.251 6 T C 0.882 175.550 174.700 -0.053 0.000 1.117 6 T CA 0.108 62.130 62.100 -0.130 0.000 1.034 6 T CB -0.266 68.548 68.868 -0.090 0.000 0.968 6 T HN 0.438 nan 8.240 nan 0.000 0.526 7 G N 0.685 109.468 108.800 -0.029 0.000 2.476 7 G HA2 0.438 4.398 3.960 -0.001 0.000 0.286 7 G HA3 0.438 4.398 3.960 -0.001 0.000 0.286 7 G C 0.601 175.563 174.900 0.103 0.000 1.177 7 G CA -0.896 44.231 45.100 0.045 0.000 0.870 7 G HN 0.101 nan 8.290 nan 0.000 0.528 8 R N -0.056 120.496 120.500 0.086 0.000 2.120 8 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 8 R C 2.064 178.438 176.300 0.123 0.000 1.123 8 R CA 1.818 57.972 56.100 0.090 0.000 0.975 8 R CB -0.381 29.955 30.300 0.060 0.000 0.866 8 R HN 0.814 nan 8.270 nan 0.000 0.446 9 N N -1.074 117.712 118.700 0.143 0.000 2.322 9 N HA -0.036 4.704 4.740 -0.001 0.000 0.216 9 N C -0.539 175.114 175.510 0.239 0.000 1.144 9 N CA -0.484 52.657 53.050 0.151 0.000 0.830 9 N CB -0.030 38.532 38.487 0.125 0.000 1.034 9 N HN -0.029 nan 8.380 nan 0.000 0.484 10 F N 2.360 122.374 119.950 0.106 0.000 2.443 10 F HA 0.196 4.723 4.527 -0.001 0.000 0.353 10 F C 0.011 175.897 175.800 0.144 0.000 1.101 10 F CA -0.896 57.204 58.000 0.165 0.000 1.226 10 F CB 0.636 39.718 39.000 0.135 0.000 1.140 10 F HN 0.094 nan 8.300 nan 0.000 0.557 11 N N 5.708 124.105 118.700 -0.504 0.000 2.696 11 N HA 0.192 4.932 4.740 -0.001 0.000 0.246 11 N C 0.489 175.474 175.510 -0.874 0.000 1.057 11 N CA -0.415 52.308 53.050 -0.546 0.000 0.867 11 N CB 1.255 39.481 38.487 -0.436 0.000 1.141 11 N HN 0.666 nan 8.380 nan 0.000 0.517 12 V N 3.630 123.074 119.914 -0.783 0.000 2.568 12 V HA -0.189 3.930 4.120 -0.001 0.000 0.253 12 V C 1.752 177.702 176.094 -0.241 0.000 1.072 12 V CA 1.939 63.949 62.300 -0.482 0.000 1.084 12 V CB -0.305 31.534 31.823 0.027 0.000 0.676 12 V HN 0.697 nan 8.190 nan 0.000 0.469 13 E N -0.424 119.633 120.200 -0.238 0.000 2.160 13 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 13 E C 2.103 178.589 176.600 -0.189 0.000 0.991 13 E CA 1.257 57.551 56.400 -0.178 0.000 0.810 13 E CB -0.145 29.453 29.700 -0.169 0.000 0.742 13 E HN 0.596 nan 8.360 nan 0.000 0.466 14 K N 0.720 120.919 120.400 -0.334 0.000 2.439 14 K HA -0.054 4.265 4.320 -0.001 0.000 0.197 14 K C 1.963 178.569 176.600 0.010 0.000 1.041 14 K CA 0.642 56.716 56.287 -0.355 0.000 0.970 14 K CB -0.056 31.833 32.500 -1.018 0.000 0.773 14 K HN 0.349 nan 8.250 nan 0.000 0.479 15 I N -2.096 118.565 120.570 0.153 0.000 3.875 15 I HA 0.079 4.249 4.170 -0.001 0.000 0.329 15 I C 0.207 176.567 176.117 0.406 0.000 1.295 15 I CA -0.575 60.991 61.300 0.443 0.000 1.129 15 I CB -0.272 37.942 38.000 0.356 0.000 1.008 15 I HN -0.127 nan 8.210 nan 0.000 0.413 16 N N 2.099 120.891 118.700 0.152 0.000 2.416 16 N HA 0.446 5.185 4.740 -0.001 0.000 0.246 16 N C 0.450 176.000 175.510 0.067 0.000 1.260 16 N CA 1.787 54.891 53.050 0.090 0.000 0.897 16 N CB 0.611 39.088 38.487 -0.017 0.000 1.110 16 N HN 0.635 nan 8.380 nan 0.000 0.439 17 G N 1.093 109.924 108.800 0.052 0.000 2.428 17 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.202 17 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.202 17 G C -0.981 173.822 174.900 -0.161 0.000 1.247 17 G CA -0.357 44.703 45.100 -0.066 0.000 1.020 17 G HN 0.827 nan 8.290 nan 0.000 0.529 18 E N -0.267 119.761 120.200 -0.286 0.000 2.376 18 E HA 0.417 4.766 4.350 -0.001 0.000 0.266 18 E C -0.828 175.436 176.600 -0.560 0.000 1.009 18 E CA -0.193 56.017 56.400 -0.317 0.000 0.902 18 E CB 0.351 29.916 29.700 -0.226 0.000 0.972 18 E HN 0.433 nan 8.360 nan 0.000 0.439 19 W N 2.151 123.333 121.300 -0.197 0.000 3.107 19 W HA 0.346 5.006 4.660 -0.001 0.000 0.331 19 W C -0.501 175.863 176.519 -0.259 0.000 1.204 19 W CA -0.731 56.546 57.345 -0.113 0.000 1.184 19 W CB 1.599 30.990 29.460 -0.115 0.000 1.421 19 W HN 0.461 nan 8.180 nan 0.000 0.544 20 H N 0.549 119.876 119.070 0.428 0.000 2.717 20 H HA 0.319 4.875 4.556 -0.001 0.000 0.366 20 H C -0.800 174.758 175.328 0.384 0.000 1.132 20 H CA -0.798 55.446 56.048 0.327 0.000 1.180 20 H CB 2.235 32.131 29.762 0.223 0.000 1.678 20 H HN 0.095 nan 8.280 nan 0.000 0.537 21 T N 3.971 118.795 114.554 0.451 0.000 2.779 21 T HA 0.080 4.429 4.350 -0.001 0.000 0.296 21 T C 1.549 176.317 174.700 0.113 0.000 0.938 21 T CA -0.269 61.969 62.100 0.230 0.000 1.119 21 T CB 0.219 69.163 68.868 0.128 0.000 0.891 21 T HN 0.349 nan 8.240 nan 0.000 0.526 22 I N 2.858 123.376 120.570 -0.087 0.000 2.899 22 I HA 0.347 4.516 4.170 -0.001 0.000 0.257 22 I C 0.799 176.831 176.117 -0.141 0.000 1.115 22 I CA 0.752 62.011 61.300 -0.069 0.000 1.451 22 I CB -0.227 37.718 38.000 -0.092 0.000 1.251 22 I HN 0.505 nan 8.210 nan 0.000 0.456 23 I N 1.468 121.843 120.570 -0.324 0.000 2.686 23 I HA 0.375 4.545 4.170 -0.001 0.000 0.295 23 I C -1.043 174.900 176.117 -0.290 0.000 1.114 23 I CA -0.452 60.697 61.300 -0.253 0.000 1.038 23 I CB 3.131 40.987 38.000 -0.240 0.000 1.238 23 I HN -0.139 nan 8.210 nan 0.000 0.420 24 L N 4.394 125.561 121.223 -0.094 0.000 2.354 24 L HA 0.932 5.272 4.340 -0.001 0.000 0.269 24 L C -0.407 176.521 176.870 0.097 0.000 1.005 24 L CA -0.607 54.216 54.840 -0.028 0.000 0.819 24 L CB 2.124 44.141 42.059 -0.071 0.000 1.311 24 L HN 0.736 nan 8.230 nan 0.000 0.423 25 A N 1.405 124.305 122.820 0.133 0.000 2.539 25 A HA 0.867 5.187 4.320 -0.001 0.000 0.296 25 A C -1.097 176.517 177.584 0.051 0.000 1.073 25 A CA -0.508 51.582 52.037 0.089 0.000 0.700 25 A CB 2.229 21.274 19.000 0.076 0.000 1.296 25 A HN 0.523 nan 8.150 nan 0.000 0.405 26 S N -0.552 115.162 115.700 0.022 0.000 2.543 26 S HA 0.450 4.919 4.470 -0.001 0.000 0.274 26 S C -0.638 173.970 174.600 0.013 0.000 1.149 26 S CA 0.174 58.393 58.200 0.031 0.000 0.866 26 S CB 1.260 64.453 63.200 -0.013 0.000 1.111 26 S HN 0.931 nan 8.310 nan 0.000 0.457 27 D N 2.241 122.673 120.400 0.053 0.000 2.363 27 D HA 0.087 4.727 4.640 -0.001 0.000 0.220 27 D C 0.129 176.421 176.300 -0.012 0.000 0.994 27 D CA 0.615 54.634 54.000 0.032 0.000 0.890 27 D CB 0.008 40.845 40.800 0.062 0.000 0.906 27 D HN 0.357 nan 8.370 nan 0.000 0.530 28 K N 0.586 120.931 120.400 -0.092 0.000 2.540 28 K HA 0.276 4.596 4.320 -0.001 0.000 0.218 28 K C 0.562 177.017 176.600 -0.243 0.000 1.017 28 K CA -0.483 55.678 56.287 -0.210 0.000 1.029 28 K CB 1.409 33.672 32.500 -0.395 0.000 1.348 28 K HN -0.130 nan 8.250 nan 0.000 0.508 29 R N 1.924 122.344 120.500 -0.132 0.000 2.139 29 R HA -0.209 4.130 4.340 -0.001 0.000 0.243 29 R C 1.476 177.710 176.300 -0.111 0.000 1.145 29 R CA 2.197 58.237 56.100 -0.100 0.000 0.976 29 R CB 0.197 30.464 30.300 -0.055 0.000 0.866 29 R HN 0.621 nan 8.270 nan 0.000 0.449 30 E N -0.137 119.988 120.200 -0.125 0.000 2.209 30 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 30 E C 1.460 177.994 176.600 -0.109 0.000 0.993 30 E CA 1.077 57.418 56.400 -0.099 0.000 0.819 30 E CB -0.047 29.600 29.700 -0.089 0.000 0.745 30 E HN 0.072 nan 8.360 nan 0.000 0.477 31 K N 0.944 121.218 120.400 -0.211 0.000 2.283 31 K HA -0.024 4.296 4.320 -0.001 0.000 0.202 31 K C 1.908 178.508 176.600 0.001 0.000 1.048 31 K CA 1.177 57.361 56.287 -0.172 0.000 0.948 31 K CB -0.136 31.994 32.500 -0.617 0.000 0.742 31 K HN 0.583 nan 8.250 nan 0.000 0.458 32 I N -3.355 117.193 120.570 -0.037 0.000 4.081 32 I HA 0.250 4.420 4.170 -0.001 0.000 0.333 32 I C -0.040 176.070 176.117 -0.011 0.000 1.413 32 I CA -0.521 60.777 61.300 -0.002 0.000 1.110 32 I CB 0.322 38.318 38.000 -0.007 0.000 1.082 32 I HN -0.172 nan 8.210 nan 0.000 0.402 33 E N 1.824 122.017 120.200 -0.011 0.000 2.405 33 E HA 0.035 4.385 4.350 -0.001 0.000 0.253 33 E C 0.241 176.855 176.600 0.022 0.000 1.257 33 E CA -0.217 56.184 56.400 0.003 0.000 0.960 33 E CB 0.669 30.365 29.700 -0.007 0.000 1.077 33 E HN 0.128 nan 8.360 nan 0.000 0.512 34 D N 0.399 120.820 120.400 0.035 0.000 2.191 34 D HA -0.218 4.422 4.640 -0.001 0.000 0.190 34 D C 0.670 177.002 176.300 0.052 0.000 1.007 34 D CA 1.748 55.780 54.000 0.054 0.000 0.865 34 D CB -0.133 40.696 40.800 0.047 0.000 0.929 34 D HN 0.346 nan 8.370 nan 0.000 0.447 35 N N -0.555 118.165 118.700 0.033 0.000 2.235 35 N HA 0.205 4.945 4.740 -0.001 0.000 0.209 35 N C 0.412 175.937 175.510 0.024 0.000 1.122 35 N CA -0.330 52.739 53.050 0.031 0.000 0.845 35 N CB 0.978 39.478 38.487 0.022 0.000 1.004 35 N HN 0.030 nan 8.380 nan 0.000 0.499 36 G N 0.164 108.978 108.800 0.023 0.000 2.491 36 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.242 36 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.242 36 G C 0.424 175.343 174.900 0.032 0.000 1.266 36 G CA -0.347 44.770 45.100 0.030 0.000 0.844 36 G HN 0.312 nan 8.290 nan 0.000 0.571 37 N N 0.276 119.000 118.700 0.041 0.000 2.459 37 N HA -0.030 4.710 4.740 -0.001 0.000 0.181 37 N C 0.669 176.050 175.510 -0.215 0.000 1.046 37 N CA 0.538 53.543 53.050 -0.076 0.000 0.904 37 N CB 0.059 38.427 38.487 -0.198 0.000 0.964 37 N HN 0.474 nan 8.380 nan 0.000 0.444 38 F N 0.544 120.520 119.950 0.044 0.000 2.641 38 F HA 0.210 4.737 4.527 -0.000 0.000 0.302 38 F C 0.994 176.719 175.800 -0.125 0.000 1.098 38 F CA -0.332 57.670 58.000 0.002 0.000 1.318 38 F CB 0.292 39.346 39.000 0.091 0.000 1.035 38 F HN -0.190 nan 8.300 nan 0.000 0.551 39 R N 2.059 122.526 120.500 -0.054 0.000 3.266 39 R HA 0.308 4.648 4.340 -0.001 0.000 0.224 39 R C -1.152 174.919 176.300 -0.382 0.000 1.525 39 R CA 0.010 55.997 56.100 -0.189 0.000 1.364 39 R CB -0.533 29.715 30.300 -0.087 0.000 1.276 39 R HN 0.252 nan 8.270 nan 0.000 0.660 40 L N 4.178 125.127 121.223 -0.456 0.000 2.307 40 L HA 0.425 4.765 4.340 -0.001 0.000 0.284 40 L C -0.699 175.910 176.870 -0.435 0.000 1.023 40 L CA -0.781 53.775 54.840 -0.474 0.000 0.810 40 L CB 1.405 43.017 42.059 -0.746 0.000 1.231 40 L HN 0.367 nan 8.230 nan 0.000 0.423 41 F N 3.912 123.821 119.950 -0.069 0.000 2.350 41 F HA 0.291 4.817 4.527 -0.001 0.000 0.365 41 F C 0.231 176.063 175.800 0.053 0.000 1.122 41 F CA -0.623 57.306 58.000 -0.119 0.000 1.139 41 F CB 1.136 39.730 39.000 -0.677 0.000 1.220 41 F HN 0.262 nan 8.300 nan 0.000 0.499 42 L N 3.566 124.963 121.223 0.290 0.000 2.439 42 L HA 0.171 4.511 4.340 -0.001 0.000 0.269 42 L C 0.647 177.491 176.870 -0.045 0.000 1.179 42 L CA 0.763 55.564 54.840 -0.065 0.000 0.828 42 L CB 0.668 42.615 42.059 -0.187 0.000 1.106 42 L HN 0.706 nan 8.230 nan 0.000 0.467 43 E N 1.653 121.751 120.200 -0.170 0.000 2.406 43 E HA 0.136 4.486 4.350 -0.001 0.000 0.204 43 E C -0.725 175.781 176.600 -0.157 0.000 0.820 43 E CA 0.097 56.421 56.400 -0.127 0.000 1.136 43 E CB 0.615 30.300 29.700 -0.026 0.000 1.129 43 E HN 0.738 nan 8.360 nan 0.000 0.530 44 Q N 0.213 119.916 119.800 -0.162 0.000 2.578 44 Q HA 0.494 4.834 4.340 -0.001 0.000 0.284 44 Q C -1.512 174.439 176.000 -0.081 0.000 0.960 44 Q CA -0.628 55.130 55.803 -0.074 0.000 0.809 44 Q CB 1.414 30.112 28.738 -0.067 0.000 1.462 44 Q HN -0.035 nan 8.270 nan 0.000 0.392 45 I N 1.707 122.315 120.570 0.063 0.000 2.418 45 I HA 0.313 4.483 4.170 -0.001 0.000 0.287 45 I C -1.238 174.938 176.117 0.098 0.000 1.008 45 I CA -0.808 60.508 61.300 0.025 0.000 1.104 45 I CB 1.672 39.703 38.000 0.053 0.000 1.264 45 I HN 0.685 nan 8.210 nan 0.000 0.438 46 H N 6.006 125.052 119.070 -0.040 0.000 2.597 46 H HA 0.425 4.980 4.556 -0.001 0.000 0.303 46 H C -0.991 174.330 175.328 -0.012 0.000 1.057 46 H CA -0.345 55.690 56.048 -0.021 0.000 1.261 46 H CB 1.100 30.847 29.762 -0.025 0.000 1.397 46 H HN 0.238 nan 8.280 nan 0.000 0.461 47 V N 7.693 127.439 119.914 -0.279 0.000 2.455 47 V HA 0.156 4.276 4.120 -0.001 0.000 0.273 47 V C 0.339 176.276 176.094 -0.261 0.000 1.045 47 V CA -0.134 62.048 62.300 -0.197 0.000 0.976 47 V CB 0.276 32.025 31.823 -0.123 0.000 0.993 47 V HN 0.645 nan 8.190 nan 0.000 0.475 48 L N 3.169 124.324 121.223 -0.114 0.000 2.260 48 L HA 0.503 4.843 4.340 -0.001 0.000 0.265 48 L C 1.463 178.331 176.870 -0.002 0.000 1.015 48 L CA -0.783 54.019 54.840 -0.063 0.000 0.826 48 L CB 1.259 43.320 42.059 0.003 0.000 1.373 48 L HN 0.523 nan 8.230 nan 0.000 0.450 49 E N 0.155 120.361 120.200 0.009 0.000 2.049 49 E HA -0.197 4.152 4.350 -0.001 0.000 0.198 49 E C 0.450 177.082 176.600 0.052 0.000 1.007 49 E CA 1.587 58.001 56.400 0.023 0.000 0.809 49 E CB 0.066 29.777 29.700 0.019 0.000 0.749 49 E HN 0.348 nan 8.360 nan 0.000 0.450 50 K N 0.050 120.490 120.400 0.067 0.000 2.706 50 K HA 0.154 4.474 4.320 -0.001 0.000 0.203 50 K C -0.811 175.877 176.600 0.146 0.000 1.102 50 K CA -0.082 56.258 56.287 0.088 0.000 1.058 50 K CB 1.303 33.831 32.500 0.047 0.000 0.779 50 K HN 0.046 nan 8.250 nan 0.000 0.483 51 S N -0.604 115.198 115.700 0.170 0.000 2.615 51 S HA 0.607 5.077 4.470 -0.001 0.000 0.269 51 S C -1.175 173.495 174.600 0.116 0.000 1.161 51 S CA -1.014 57.301 58.200 0.193 0.000 0.817 51 S CB 1.600 64.878 63.200 0.131 0.000 1.131 51 S HN 0.054 nan 8.310 nan 0.000 0.467 52 L N 1.296 122.552 121.223 0.055 0.000 2.410 52 L HA 0.644 4.984 4.340 -0.001 0.000 0.270 52 L C -1.199 175.688 176.870 0.028 0.000 0.983 52 L CA -1.071 53.749 54.840 -0.032 0.000 0.822 52 L CB 2.172 44.112 42.059 -0.199 0.000 1.285 52 L HN 0.575 nan 8.230 nan 0.000 0.409 53 V N 4.666 124.610 119.914 0.050 0.000 2.364 53 V HA 0.356 4.475 4.120 -0.001 0.000 0.272 53 V C 0.109 176.192 176.094 -0.018 0.000 1.036 53 V CA -0.338 61.996 62.300 0.056 0.000 0.880 53 V CB 1.443 33.328 31.823 0.102 0.000 0.991 53 V HN 0.479 nan 8.190 nan 0.000 0.460 54 L N 5.896 127.081 121.223 -0.064 0.000 2.272 54 L HA 0.543 4.883 4.340 -0.001 0.000 0.289 54 L C 0.132 176.826 176.870 -0.294 0.000 1.032 54 L CA -0.470 54.212 54.840 -0.263 0.000 0.810 54 L CB 1.007 42.913 42.059 -0.255 0.000 1.205 54 L HN 0.509 nan 8.230 nan 0.000 0.422 55 K N 4.068 124.233 120.400 -0.392 0.000 2.240 55 K HA 0.637 4.957 4.320 -0.001 0.000 0.271 55 K C -1.187 175.190 176.600 -0.373 0.000 1.018 55 K CA -0.295 55.850 56.287 -0.238 0.000 0.874 55 K CB 1.417 33.843 32.500 -0.125 0.000 1.098 55 K HN 0.238 nan 8.250 nan 0.000 0.458 56 F N 1.053 120.981 119.950 -0.036 0.000 2.664 56 F HA 0.412 4.939 4.527 -0.001 0.000 0.329 56 F C 0.421 176.269 175.800 0.080 0.000 1.090 56 F CA -0.881 57.101 58.000 -0.031 0.000 0.978 56 F CB 1.554 40.473 39.000 -0.135 0.000 1.378 56 F HN 0.490 nan 8.300 nan 0.000 0.495 57 H N -1.632 117.639 119.070 0.334 0.000 2.930 57 H HA 0.632 5.188 4.556 -0.001 0.000 0.371 57 H C -1.587 173.919 175.328 0.297 0.000 1.169 57 H CA -0.895 55.290 56.048 0.229 0.000 1.157 57 H CB 1.537 31.392 29.762 0.154 0.000 1.789 57 H HN 0.628 nan 8.280 nan 0.000 0.547 58 T N -0.191 114.554 114.554 0.318 0.000 2.949 58 T HA 0.629 4.979 4.350 -0.001 0.000 0.287 58 T C -0.264 174.632 174.700 0.328 0.000 1.034 58 T CA -0.815 61.452 62.100 0.277 0.000 1.018 58 T CB 1.794 70.743 68.868 0.135 0.000 1.135 58 T HN 0.407 nan 8.240 nan 0.000 0.532 59 V N 1.682 121.774 119.914 0.297 0.000 2.735 59 V HA 0.844 4.963 4.120 -0.001 0.000 0.310 59 V C -0.918 175.255 176.094 0.133 0.000 1.061 59 V CA -1.128 61.289 62.300 0.194 0.000 0.913 59 V CB 1.821 33.737 31.823 0.155 0.000 1.005 59 V HN 1.170 nan 8.190 nan 0.000 0.428 60 R N 0.985 121.536 120.500 0.085 0.000 2.515 60 R HA 0.643 4.982 4.340 -0.001 0.000 0.278 60 R C -0.832 175.492 176.300 0.041 0.000 1.107 60 R CA -0.766 55.371 56.100 0.062 0.000 0.945 60 R CB 0.217 30.550 30.300 0.055 0.000 1.219 60 R HN 0.555 nan 8.270 nan 0.000 0.434 61 D N 2.476 122.897 120.400 0.035 0.000 2.701 61 D HA -0.221 4.419 4.640 -0.001 0.000 0.235 61 D C -0.650 175.660 176.300 0.017 0.000 1.155 61 D CA 1.726 55.740 54.000 0.023 0.000 0.649 61 D CB -0.731 40.081 40.800 0.019 0.000 1.050 61 D HN 0.953 nan 8.370 nan 0.000 0.425 62 E N -2.160 118.050 120.200 0.017 0.000 3.286 62 E HA -0.310 4.040 4.350 -0.001 0.000 0.292 62 E C 0.174 176.772 176.600 -0.005 0.000 0.928 62 E CA 1.144 57.545 56.400 0.002 0.000 0.982 62 E CB -0.750 28.948 29.700 -0.003 0.000 1.500 62 E HN 0.708 nan 8.360 nan 0.000 0.441 63 E N 0.405 120.610 120.200 0.008 0.000 2.176 63 E HA 0.334 4.684 4.350 -0.001 0.000 0.267 63 E C -0.761 175.850 176.600 0.018 0.000 0.893 63 E CA -0.707 55.696 56.400 0.004 0.000 0.761 63 E CB 1.156 30.862 29.700 0.010 0.000 1.133 63 E HN 0.145 nan 8.360 nan 0.000 0.409 64 c N 2.816 121.410 118.600 -0.009 0.000 2.527 64 c HA 0.441 5.010 4.570 -0.001 0.000 0.396 64 c C 0.270 174.383 174.090 0.038 0.000 1.289 64 c CA -0.188 56.145 56.329 0.007 0.000 2.047 64 c CB 0.473 42.891 42.510 -0.154 0.000 2.568 64 c HN 0.583 nan 8.230 nan 0.000 0.573 65 S N 2.779 118.544 115.700 0.108 0.000 2.707 65 S HA 0.311 4.780 4.470 -0.001 0.000 0.303 65 S C -0.564 174.122 174.600 0.144 0.000 1.132 65 S CA -0.485 57.774 58.200 0.098 0.000 1.046 65 S CB 0.385 63.637 63.200 0.087 0.000 1.004 65 S HN 0.760 nan 8.310 nan 0.000 0.483 66 E N 3.342 123.609 120.200 0.111 0.000 2.390 66 E HA 0.460 4.809 4.350 -0.001 0.000 0.261 66 E C -0.166 176.502 176.600 0.114 0.000 1.076 66 E CA -0.212 56.266 56.400 0.130 0.000 0.905 66 E CB 1.009 30.757 29.700 0.080 0.000 0.984 66 E HN 0.705 nan 8.360 nan 0.000 0.427 67 L N -2.063 119.239 121.223 0.132 0.000 2.556 67 L HA 0.615 4.955 4.340 -0.001 0.000 0.257 67 L C -0.697 176.249 176.870 0.128 0.000 0.955 67 L CA -0.872 54.031 54.840 0.106 0.000 0.850 67 L CB 2.162 44.262 42.059 0.070 0.000 1.398 67 L HN 0.145 nan 8.230 nan 0.000 0.412 68 S N 2.322 118.078 115.700 0.094 0.000 2.542 68 S HA 0.880 5.350 4.470 -0.001 0.000 0.293 68 S C -0.690 173.966 174.600 0.092 0.000 1.089 68 S CA -0.709 57.542 58.200 0.085 0.000 0.961 68 S CB 1.915 65.143 63.200 0.046 0.000 1.062 68 S HN 0.654 nan 8.310 nan 0.000 0.483 69 M N 2.099 121.760 119.600 0.102 0.000 2.501 69 M HA 0.487 4.967 4.480 -0.001 0.000 0.293 69 M C -1.539 174.824 176.300 0.105 0.000 1.192 69 M CA -0.761 54.603 55.300 0.107 0.000 0.886 69 M CB 2.278 34.950 32.600 0.119 0.000 1.710 69 M HN 0.279 nan 8.290 nan 0.000 0.457 70 V N 1.968 121.951 119.914 0.116 0.000 2.384 70 V HA 0.703 4.822 4.120 -0.001 0.000 0.287 70 V C -0.235 175.952 176.094 0.155 0.000 1.020 70 V CA -0.690 61.681 62.300 0.118 0.000 0.850 70 V CB 1.383 33.270 31.823 0.107 0.000 0.987 70 V HN 0.904 nan 8.190 nan 0.000 0.436 71 A N 4.130 127.056 122.820 0.176 0.000 2.260 71 A HA 0.644 4.963 4.320 -0.001 0.000 0.314 71 A C -0.361 177.378 177.584 0.258 0.000 1.257 71 A CA -0.632 51.552 52.037 0.244 0.000 0.871 71 A CB 0.315 19.533 19.000 0.363 0.000 1.166 71 A HN 0.759 nan 8.150 nan 0.000 0.522 72 D N 2.121 122.653 120.400 0.220 0.000 2.225 72 D HA 0.224 4.863 4.640 -0.001 0.000 0.249 72 D C -0.161 176.202 176.300 0.105 0.000 1.052 72 D CA -0.096 54.012 54.000 0.179 0.000 0.909 72 D CB 1.263 42.132 40.800 0.115 0.000 1.186 72 D HN 0.456 nan 8.370 nan 0.000 0.431 73 K N 0.616 121.010 120.400 -0.010 0.000 2.436 73 K HA 0.140 4.460 4.320 -0.001 0.000 0.275 73 K C 0.860 177.337 176.600 -0.205 0.000 0.999 73 K CA 0.041 56.126 56.287 -0.337 0.000 0.980 73 K CB 0.603 32.948 32.500 -0.258 0.000 0.919 73 K HN 0.496 nan 8.250 nan 0.000 0.484 74 T N -1.636 112.761 114.554 -0.262 0.000 2.864 74 T HA 0.155 4.505 4.350 -0.001 0.000 0.276 74 T C 0.995 175.625 174.700 -0.117 0.000 1.006 74 T CA -0.734 61.289 62.100 -0.127 0.000 0.970 74 T CB 0.734 69.543 68.868 -0.097 0.000 1.420 74 T HN 0.552 nan 8.240 nan 0.000 0.601 75 E N 0.462 120.621 120.200 -0.069 0.000 2.418 75 E HA 0.001 4.350 4.350 -0.001 0.000 0.197 75 E C 0.277 176.836 176.600 -0.070 0.000 1.026 75 E CA 0.482 56.848 56.400 -0.057 0.000 0.862 75 E CB -0.020 29.661 29.700 -0.032 0.000 0.799 75 E HN 0.544 nan 8.360 nan 0.000 0.518 76 K N 0.585 120.929 120.400 -0.093 0.000 2.185 76 K HA 0.609 4.929 4.320 -0.001 0.000 0.269 76 K C -0.466 176.053 176.600 -0.135 0.000 0.987 76 K CA -0.689 55.543 56.287 -0.092 0.000 0.865 76 K CB 1.874 34.329 32.500 -0.075 0.000 1.090 76 K HN -0.205 nan 8.250 nan 0.000 0.450 77 A N 1.914 124.672 122.820 -0.102 0.000 2.498 77 A HA 0.412 4.731 4.320 -0.001 0.000 0.239 77 A C 1.363 178.864 177.584 -0.139 0.000 1.068 77 A CA 0.673 52.647 52.037 -0.106 0.000 0.766 77 A CB -0.778 18.197 19.000 -0.041 0.000 1.003 77 A HN 1.243 nan 8.150 nan 0.000 0.497 78 G N 0.610 109.306 108.800 -0.173 0.000 2.205 78 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.261 78 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.261 78 G C 0.169 174.931 174.900 -0.230 0.000 0.980 78 G CA 0.668 45.652 45.100 -0.194 0.000 0.632 78 G HN 1.071 nan 8.290 nan 0.000 0.533 79 E N -0.242 119.747 120.200 -0.351 0.000 2.179 79 E HA 0.672 5.021 4.350 -0.001 0.000 0.275 79 E C -1.008 175.205 176.600 -0.645 0.000 0.945 79 E CA -0.934 55.251 56.400 -0.359 0.000 0.792 79 E CB 0.887 30.455 29.700 -0.221 0.000 1.125 79 E HN 0.243 nan 8.360 nan 0.000 0.397 80 Y N 0.770 120.720 120.300 -0.584 0.000 2.499 80 Y HA 0.337 4.887 4.550 -0.001 0.000 0.347 80 Y C 0.098 175.688 175.900 -0.517 0.000 0.987 80 Y CA -0.686 57.045 58.100 -0.614 0.000 1.044 80 Y CB 2.257 40.136 38.460 -0.969 0.000 1.245 80 Y HN 0.487 nan 8.280 nan 0.000 0.461 81 S N 1.107 116.756 115.700 -0.084 0.000 2.566 81 S HA 0.897 5.366 4.470 -0.001 0.000 0.298 81 S C -1.387 173.268 174.600 0.092 0.000 1.083 81 S CA -0.750 57.418 58.200 -0.053 0.000 0.978 81 S CB 1.954 65.181 63.200 0.044 0.000 1.073 81 S HN 0.735 nan 8.310 nan 0.000 0.491 82 V N 1.135 121.084 119.914 0.059 0.000 2.924 82 V HA 0.540 4.660 4.120 -0.001 0.000 0.300 82 V C -1.040 175.152 176.094 0.163 0.000 1.227 82 V CA -0.316 62.084 62.300 0.167 0.000 0.954 82 V CB 2.266 34.231 31.823 0.237 0.000 1.055 82 V HN 1.117 nan 8.190 nan 0.000 0.429 83 T N 6.695 121.382 114.554 0.221 0.000 2.729 83 T HA 0.571 4.921 4.350 -0.001 0.000 0.296 83 T C -1.298 173.554 174.700 0.253 0.000 0.928 83 T CA 0.297 62.540 62.100 0.240 0.000 1.045 83 T CB 0.043 69.042 68.868 0.218 0.000 0.902 83 T HN 0.786 nan 8.240 nan 0.000 0.500 84 Y N 3.177 123.528 120.300 0.086 0.000 2.282 84 Y HA 0.291 4.840 4.550 -0.001 0.000 0.317 84 Y C -0.359 175.575 175.900 0.056 0.000 1.236 84 Y CA -1.142 56.969 58.100 0.017 0.000 1.134 84 Y CB 0.907 39.327 38.460 -0.068 0.000 1.267 84 Y HN 0.657 nan 8.280 nan 0.000 0.410 85 D N 3.939 124.030 120.400 -0.514 0.000 2.686 85 D HA 0.046 4.686 4.640 -0.001 0.000 0.235 85 D C 0.288 176.610 176.300 0.037 0.000 1.160 85 D CA 2.891 56.698 54.000 -0.321 0.000 0.645 85 D CB -0.952 39.532 40.800 -0.526 0.000 1.039 85 D HN 1.639 nan 8.370 nan 0.000 0.423 86 G N -0.814 108.027 108.800 0.068 0.000 2.409 86 G HA2 0.109 4.068 3.960 -0.001 0.000 0.421 86 G HA3 0.109 4.068 3.960 -0.001 0.000 0.421 86 G C -1.018 174.017 174.900 0.224 0.000 1.259 86 G CA -0.460 44.730 45.100 0.149 0.000 1.011 86 G HN 0.659 nan 8.290 nan 0.000 0.497 87 F N 2.620 122.610 119.950 0.067 0.000 2.427 87 F HA 0.700 5.226 4.527 -0.001 0.000 0.346 87 F C -0.116 175.720 175.800 0.061 0.000 1.120 87 F CA -1.248 56.793 58.000 0.068 0.000 1.033 87 F CB 1.065 40.089 39.000 0.040 0.000 1.126 87 F HN 0.491 nan 8.300 nan 0.000 0.462 88 N N 3.459 121.799 118.700 -0.600 0.000 2.314 88 N HA 0.448 5.188 4.740 -0.001 0.000 0.304 88 N C -1.092 174.052 175.510 -0.609 0.000 1.073 88 N CA -0.469 52.300 53.050 -0.468 0.000 0.822 88 N CB 2.209 40.662 38.487 -0.058 0.000 1.280 88 N HN 0.643 nan 8.380 nan 0.000 0.489 89 T N -1.534 112.801 114.554 -0.365 0.000 2.907 89 T HA 0.818 5.168 4.350 -0.001 0.000 0.292 89 T C -0.608 174.104 174.700 0.020 0.000 1.043 89 T CA -0.751 61.220 62.100 -0.215 0.000 1.003 89 T CB 1.176 69.929 68.868 -0.193 0.000 1.084 89 T HN 0.455 nan 8.240 nan 0.000 0.483 90 F N -1.158 118.768 119.950 -0.040 0.000 2.686 90 F HA 0.856 5.383 4.527 -0.001 0.000 0.311 90 F C -0.636 175.205 175.800 0.068 0.000 1.128 90 F CA -0.948 57.048 58.000 -0.006 0.000 0.946 90 F CB 1.346 40.332 39.000 -0.024 0.000 1.336 90 F HN 0.941 nan 8.300 nan 0.000 0.457 91 T N -1.067 113.643 114.554 0.260 0.000 2.838 91 T HA 0.756 5.106 4.350 -0.001 0.000 0.292 91 T C -1.143 173.684 174.700 0.210 0.000 1.113 91 T CA -0.833 61.348 62.100 0.134 0.000 1.008 91 T CB 2.004 70.899 68.868 0.045 0.000 1.259 91 T HN 0.771 nan 8.240 nan 0.000 0.520 92 I N 2.188 122.794 120.570 0.060 0.000 2.502 92 I HA 0.302 4.472 4.170 -0.001 0.000 0.276 92 I C -1.972 174.131 176.117 -0.023 0.000 1.057 92 I CA -2.613 58.709 61.300 0.037 0.000 1.163 92 I CB 2.145 40.133 38.000 -0.021 0.000 1.288 92 I HN 0.463 nan 8.210 nan 0.000 0.479 93 P HA -0.113 nan 4.420 nan 0.000 0.220 93 P C 0.130 177.465 177.300 0.058 0.000 1.148 93 P CA 1.204 64.326 63.100 0.036 0.000 0.803 93 P CB 0.203 31.944 31.700 0.068 0.000 0.782 94 K N -1.607 118.859 120.400 0.110 0.000 2.561 94 K HA 0.557 4.877 4.320 -0.001 0.000 0.254 94 K C -1.511 175.191 176.600 0.169 0.000 0.942 94 K CA -0.437 55.950 56.287 0.167 0.000 0.818 94 K CB 1.368 34.039 32.500 0.286 0.000 1.306 94 K HN -0.237 nan 8.250 nan 0.000 0.435 95 T N 1.191 115.689 114.554 -0.094 0.000 2.894 95 T HA 0.383 4.732 4.350 -0.001 0.000 0.309 95 T C -1.081 173.144 174.700 -0.792 0.000 1.208 95 T CA -0.468 61.335 62.100 -0.494 0.000 1.016 95 T CB 0.913 69.580 68.868 -0.335 0.000 1.192 95 T HN 0.660 nan 8.240 nan 0.000 0.491 96 D N 1.518 121.258 120.400 -1.100 0.000 2.431 96 D HA 0.109 4.749 4.640 -0.001 0.000 0.213 96 D C 0.635 176.767 176.300 -0.280 0.000 1.130 96 D CA -0.141 53.489 54.000 -0.617 0.000 0.834 96 D CB -0.307 40.237 40.800 -0.427 0.000 0.985 96 D HN 0.651 nan 8.370 nan 0.000 0.504 97 Y N 0.372 120.623 120.300 -0.082 0.000 2.902 97 Y HA -0.345 4.204 4.550 -0.001 0.000 0.486 97 Y C 1.321 177.272 175.900 0.086 0.000 1.163 97 Y CA 1.625 59.785 58.100 0.100 0.000 2.765 97 Y CB -1.678 36.802 38.460 0.034 0.000 0.870 97 Y HN 0.172 nan 8.280 nan 0.000 0.536 98 D N -0.501 119.992 120.400 0.155 0.000 2.305 98 D HA 0.045 4.685 4.640 -0.001 0.000 0.206 98 D C 1.471 177.791 176.300 0.034 0.000 0.974 98 D CA 1.055 55.088 54.000 0.054 0.000 0.871 98 D CB -0.035 40.798 40.800 0.055 0.000 0.947 98 D HN 0.604 nan 8.370 nan 0.000 0.516 99 N N -0.661 118.095 118.700 0.093 0.000 2.663 99 N HA 0.068 4.808 4.740 -0.001 0.000 0.250 99 N C 0.206 175.952 175.510 0.395 0.000 1.043 99 N CA 0.152 53.319 53.050 0.195 0.000 0.929 99 N CB 1.279 39.932 38.487 0.277 0.000 1.665 99 N HN 0.135 nan 8.380 nan 0.000 0.484 100 F N 0.180 120.341 119.950 0.352 0.000 2.620 100 F HA 0.770 5.297 4.527 -0.001 0.000 0.320 100 F C -1.191 174.749 175.800 0.234 0.000 1.069 100 F CA -1.170 57.042 58.000 0.353 0.000 0.953 100 F CB 1.488 40.578 39.000 0.149 0.000 1.322 100 F HN -0.223 nan 8.300 nan 0.000 0.479 101 L N 3.123 124.461 121.223 0.192 0.000 2.476 101 L HA 0.577 4.917 4.340 -0.001 0.000 0.269 101 L C -1.723 175.246 176.870 0.164 0.000 0.965 101 L CA -0.663 54.115 54.840 -0.103 0.000 0.845 101 L CB 1.893 43.444 42.059 -0.846 0.000 1.259 101 L HN 0.821 nan 8.230 nan 0.000 0.403 102 M N 4.882 124.628 119.600 0.243 0.000 2.167 102 M HA 0.652 5.132 4.480 -0.001 0.000 0.333 102 M C -0.349 176.085 176.300 0.223 0.000 1.030 102 M CA -0.388 55.072 55.300 0.267 0.000 0.963 102 M CB 1.836 34.656 32.600 0.366 0.000 1.589 102 M HN 0.657 nan 8.290 nan 0.000 0.431 103 A N 2.293 125.265 122.820 0.253 0.000 2.355 103 A HA 0.687 5.006 4.320 -0.001 0.000 0.324 103 A C -1.425 176.281 177.584 0.204 0.000 1.117 103 A CA -0.554 51.608 52.037 0.209 0.000 0.785 103 A CB 1.088 20.174 19.000 0.143 0.000 1.254 103 A HN 0.898 nan 8.150 nan 0.000 0.453 104 H N 2.258 121.370 119.070 0.070 0.000 2.658 104 H HA 0.615 5.171 4.556 -0.001 0.000 0.337 104 H C -2.088 173.261 175.328 0.035 0.000 1.009 104 H CA -0.335 55.692 56.048 -0.034 0.000 1.231 104 H CB 1.303 30.959 29.762 -0.177 0.000 1.508 104 H HN 0.691 nan 8.280 nan 0.000 0.517 105 L N 6.010 126.964 121.223 -0.448 0.000 2.354 105 L HA 0.509 4.848 4.340 -0.001 0.000 0.269 105 L C -1.517 175.043 176.870 -0.517 0.000 1.005 105 L CA -0.844 53.816 54.840 -0.301 0.000 0.819 105 L CB 1.638 43.599 42.059 -0.163 0.000 1.311 105 L HN 0.508 nan 8.230 nan 0.000 0.423 106 I N 4.019 124.376 120.570 -0.354 0.000 2.436 106 I HA 0.361 4.530 4.170 -0.001 0.000 0.289 106 I C -0.592 175.266 176.117 -0.432 0.000 1.010 106 I CA -0.380 60.689 61.300 -0.385 0.000 1.098 106 I CB 1.471 39.359 38.000 -0.186 0.000 1.266 106 I HN 0.675 nan 8.210 nan 0.000 0.434 107 N N 5.757 124.045 118.700 -0.685 0.000 2.405 107 N HA 0.368 5.108 4.740 -0.001 0.000 0.299 107 N C -1.031 174.286 175.510 -0.321 0.000 1.075 107 N CA -0.223 52.477 53.050 -0.583 0.000 0.884 107 N CB 2.037 39.877 38.487 -1.079 0.000 1.194 107 N HN 0.555 nan 8.380 nan 0.000 0.491 108 E N 1.640 121.795 120.200 -0.075 0.000 2.246 108 E HA 0.310 4.660 4.350 -0.001 0.000 0.266 108 E C -1.296 175.367 176.600 0.105 0.000 0.880 108 E CA -0.758 55.669 56.400 0.045 0.000 0.762 108 E CB 1.784 31.567 29.700 0.138 0.000 1.180 108 E HN 0.579 nan 8.360 nan 0.000 0.416 109 K N 1.275 121.734 120.400 0.098 0.000 2.543 109 K HA 0.355 4.675 4.320 -0.001 0.000 0.255 109 K C -0.973 175.674 176.600 0.079 0.000 0.934 109 K CA -0.818 55.531 56.287 0.103 0.000 0.810 109 K CB 1.315 33.890 32.500 0.125 0.000 1.315 109 K HN 0.194 nan 8.250 nan 0.000 0.433 110 D N 2.086 122.522 120.400 0.060 0.000 2.737 110 D HA -0.209 4.431 4.640 -0.001 0.000 0.233 110 D C 0.874 177.198 176.300 0.040 0.000 1.155 110 D CA 2.196 56.222 54.000 0.044 0.000 0.667 110 D CB -1.240 39.584 40.800 0.041 0.000 1.060 110 D HN 1.251 nan 8.370 nan 0.000 0.427 111 G N -0.726 108.099 108.800 0.042 0.000 2.184 111 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.264 111 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.264 111 G C 0.277 175.201 174.900 0.040 0.000 0.975 111 G CA 0.902 46.023 45.100 0.035 0.000 0.642 111 G HN 0.534 nan 8.290 nan 0.000 0.536 112 E N -0.893 119.339 120.200 0.052 0.000 2.405 112 E HA 0.741 5.091 4.350 -0.001 0.000 0.249 112 E C -0.298 176.340 176.600 0.062 0.000 1.028 112 E CA -0.249 56.187 56.400 0.059 0.000 0.897 112 E CB 1.813 31.556 29.700 0.072 0.000 1.262 112 E HN 0.116 nan 8.360 nan 0.000 0.442 113 T N -0.045 114.552 114.554 0.071 0.000 2.802 113 T HA 0.587 4.937 4.350 -0.001 0.000 0.311 113 T C -2.034 172.727 174.700 0.100 0.000 1.405 113 T CA -0.698 61.417 62.100 0.025 0.000 1.016 113 T CB 0.782 69.647 68.868 -0.005 0.000 1.352 113 T HN 0.467 nan 8.240 nan 0.000 0.498 114 F N 0.198 120.091 119.950 -0.094 0.000 2.719 114 F HA 0.702 5.229 4.527 -0.001 0.000 0.309 114 F C -1.491 174.211 175.800 -0.164 0.000 1.138 114 F CA -1.142 56.787 58.000 -0.118 0.000 0.943 114 F CB 1.220 40.132 39.000 -0.147 0.000 1.304 114 F HN 0.492 nan 8.300 nan 0.000 0.445 115 Q N 3.036 122.827 119.800 -0.016 0.000 2.256 115 Q HA 0.611 4.951 4.340 -0.001 0.000 0.257 115 Q C -1.526 174.447 176.000 -0.044 0.000 0.936 115 Q CA -1.092 54.609 55.803 -0.171 0.000 0.903 115 Q CB 2.583 31.303 28.738 -0.030 0.000 1.263 115 Q HN 0.670 nan 8.270 nan 0.000 0.440 116 L N 3.514 124.593 121.223 -0.240 0.000 2.385 116 L HA 0.591 4.930 4.340 -0.001 0.000 0.273 116 L C -1.466 175.338 176.870 -0.111 0.000 0.990 116 L CA -0.479 54.320 54.840 -0.069 0.000 0.821 116 L CB 1.788 43.806 42.059 -0.068 0.000 1.279 116 L HN 0.803 nan 8.230 nan 0.000 0.412 117 M N 3.669 123.282 119.600 0.021 0.000 2.465 117 M HA 0.610 5.090 4.480 -0.001 0.000 0.316 117 M C 0.022 176.478 176.300 0.260 0.000 1.121 117 M CA -0.624 54.752 55.300 0.126 0.000 0.934 117 M CB 2.309 34.949 32.600 0.068 0.000 1.692 117 M HN 0.740 nan 8.290 nan 0.000 0.444 118 G N 2.066 110.994 108.800 0.214 0.000 2.591 118 G HA2 0.700 4.659 3.960 -0.001 0.000 0.306 118 G HA3 0.700 4.659 3.960 -0.001 0.000 0.306 118 G C -2.282 172.208 174.900 -0.684 0.000 1.334 118 G CA -0.490 44.471 45.100 -0.232 0.000 0.981 118 G HN 0.561 nan 8.290 nan 0.000 0.491 119 L N 1.738 122.177 121.223 -1.307 0.000 2.319 119 L HA 0.735 5.074 4.340 -0.001 0.000 0.281 119 L C -1.571 174.742 176.870 -0.928 0.000 1.005 119 L CA -1.211 52.916 54.840 -1.187 0.000 0.828 119 L CB 0.656 41.770 42.059 -1.575 0.000 1.227 119 L HN 0.482 nan 8.230 nan 0.000 0.415 120 Y N 3.048 123.269 120.300 -0.133 0.000 2.468 120 Y HA 0.825 5.375 4.550 -0.001 0.000 0.342 120 Y C 0.731 176.819 175.900 0.313 0.000 1.021 120 Y CA -0.564 57.563 58.100 0.045 0.000 1.079 120 Y CB 2.311 40.696 38.460 -0.125 0.000 1.226 120 Y HN 0.694 nan 8.280 nan 0.000 0.460 121 G N 1.396 110.556 108.800 0.599 0.000 2.519 121 G HA2 0.390 4.349 3.960 -0.001 0.000 0.307 121 G HA3 0.390 4.349 3.960 -0.001 0.000 0.307 121 G C 0.082 175.287 174.900 0.509 0.000 1.266 121 G CA -0.829 44.613 45.100 0.570 0.000 0.970 121 G HN 0.479 nan 8.290 nan 0.000 0.481 122 R N 0.023 120.623 120.500 0.168 0.000 2.092 122 R HA 0.027 4.367 4.340 -0.001 0.000 0.231 122 R C 0.804 177.161 176.300 0.094 0.000 1.119 122 R CA 0.888 56.897 56.100 -0.152 0.000 0.970 122 R CB -0.089 30.045 30.300 -0.276 0.000 0.864 122 R HN 0.682 nan 8.270 nan 0.000 0.440 123 E N -0.379 119.871 120.200 0.084 0.000 2.254 123 E HA 0.168 4.518 4.350 -0.001 0.000 0.258 123 E C -1.982 174.507 176.600 -0.184 0.000 1.033 123 E CA -2.021 54.354 56.400 -0.043 0.000 0.893 123 E CB 0.757 30.433 29.700 -0.040 0.000 1.204 123 E HN -0.168 nan 8.360 nan 0.000 0.425 124 P HA -0.014 nan 4.420 nan 0.000 0.239 124 P C -0.718 176.525 177.300 -0.096 0.000 1.184 124 P CA 1.073 63.925 63.100 -0.413 0.000 0.760 124 P CB 0.289 31.760 31.700 -0.381 0.000 0.884 125 D N -2.082 118.293 120.400 -0.043 0.000 2.643 125 D HA 0.476 5.115 4.640 -0.001 0.000 0.283 125 D C -1.308 175.011 176.300 0.032 0.000 1.242 125 D CA -0.525 53.477 54.000 0.004 0.000 0.863 125 D CB 1.038 41.835 40.800 -0.006 0.000 1.382 125 D HN -0.250 nan 8.370 nan 0.000 0.444 126 L N 0.272 121.514 121.223 0.031 0.000 2.303 126 L HA 0.513 4.852 4.340 -0.001 0.000 0.256 126 L C 0.235 177.121 176.870 0.027 0.000 1.034 126 L CA -0.962 53.907 54.840 0.048 0.000 0.832 126 L CB 2.005 44.096 42.059 0.053 0.000 1.403 126 L HN 0.527 nan 8.230 nan 0.000 0.419 127 S N -0.948 114.772 115.700 0.033 0.000 2.584 127 S HA 0.048 4.518 4.470 -0.001 0.000 0.270 127 S C 1.130 175.734 174.600 0.006 0.000 1.346 127 S CA -0.029 58.184 58.200 0.021 0.000 1.018 127 S CB 1.297 64.514 63.200 0.028 0.000 0.899 127 S HN 0.748 nan 8.310 nan 0.000 0.542 128 S N 0.592 116.296 115.700 0.006 0.000 2.399 128 S HA -0.161 4.308 4.470 -0.001 0.000 0.231 128 S C 1.064 175.662 174.600 -0.003 0.000 1.022 128 S CA 1.166 59.368 58.200 0.004 0.000 0.983 128 S CB -0.742 62.462 63.200 0.006 0.000 0.803 128 S HN 0.766 nan 8.310 nan 0.000 0.480 129 D N 1.841 122.238 120.400 -0.005 0.000 2.117 129 D HA -0.009 4.630 4.640 -0.001 0.000 0.197 129 D C 2.014 178.286 176.300 -0.047 0.000 0.987 129 D CA 0.925 54.916 54.000 -0.015 0.000 0.829 129 D CB -0.253 40.545 40.800 -0.005 0.000 0.961 129 D HN 0.345 nan 8.370 nan 0.000 0.460 130 I N 1.290 121.820 120.570 -0.066 0.000 2.315 130 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 130 I C 2.145 178.194 176.117 -0.114 0.000 1.117 130 I CA 1.037 62.236 61.300 -0.168 0.000 1.404 130 I CB -0.663 37.234 38.000 -0.172 0.000 1.071 130 I HN 0.021 nan 8.210 nan 0.000 0.419 131 K N 0.412 120.787 120.400 -0.042 0.000 2.097 131 K HA -0.236 4.084 4.320 -0.001 0.000 0.206 131 K C 2.005 178.643 176.600 0.064 0.000 1.049 131 K CA 1.430 57.729 56.287 0.019 0.000 0.933 131 K CB -0.084 32.426 32.500 0.016 0.000 0.717 131 K HN 0.160 nan 8.250 nan 0.000 0.442 132 E N 1.466 121.676 120.200 0.016 0.000 2.072 132 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 132 E C 1.806 178.404 176.600 -0.003 0.000 0.985 132 E CA 1.284 57.690 56.400 0.010 0.000 0.801 132 E CB 0.069 29.767 29.700 -0.004 0.000 0.750 132 E HN 0.134 nan 8.360 nan 0.000 0.452 133 R N -0.794 119.688 120.500 -0.030 0.000 2.105 133 R HA -0.144 4.196 4.340 -0.001 0.000 0.239 133 R C 2.267 178.563 176.300 -0.007 0.000 1.135 133 R CA 1.454 57.523 56.100 -0.052 0.000 0.967 133 R CB -0.567 29.649 30.300 -0.140 0.000 0.861 133 R HN 0.257 nan 8.270 nan 0.000 0.442 134 F N 1.357 121.223 119.950 -0.141 0.000 2.146 134 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 134 F C 2.280 178.049 175.800 -0.052 0.000 1.096 134 F CA 1.205 59.145 58.000 -0.101 0.000 1.275 134 F CB -0.477 38.456 39.000 -0.111 0.000 1.008 134 F HN -0.026 nan 8.300 nan 0.000 0.480 135 A N 0.017 122.796 122.820 -0.068 0.000 1.940 135 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 135 A C 2.134 179.625 177.584 -0.155 0.000 1.176 135 A CA 1.662 53.613 52.037 -0.144 0.000 0.631 135 A CB -0.709 18.271 19.000 -0.032 0.000 0.814 135 A HN 0.499 nan 8.150 nan 0.000 0.446 136 Q N -1.026 118.714 119.800 -0.100 0.000 2.119 136 Q HA -0.128 4.212 4.340 -0.001 0.000 0.201 136 Q C 2.072 178.016 176.000 -0.093 0.000 0.972 136 Q CA 1.333 57.088 55.803 -0.079 0.000 0.847 136 Q CB -0.550 28.159 28.738 -0.049 0.000 0.903 136 Q HN 0.615 nan 8.270 nan 0.000 0.433 137 L N 0.066 121.214 121.223 -0.124 0.000 2.109 137 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 137 L C 2.190 179.019 176.870 -0.069 0.000 1.086 137 L CA 1.398 56.196 54.840 -0.070 0.000 0.760 137 L CB -0.511 41.514 42.059 -0.058 0.000 0.910 137 L HN 0.137 nan 8.230 nan 0.000 0.437 138 C N -0.396 118.722 119.300 -0.303 0.000 2.425 138 C HA -0.149 4.310 4.460 -0.001 0.000 0.277 138 C C 2.676 177.623 174.990 -0.072 0.000 1.280 138 C CA 1.007 59.881 59.018 -0.240 0.000 1.744 138 C CB -0.865 26.641 27.740 -0.390 0.000 1.989 138 C HN 0.656 nan 8.230 nan 0.000 0.491 139 E N 0.995 121.140 120.200 -0.091 0.000 2.110 139 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 139 E C 1.834 178.400 176.600 -0.058 0.000 0.988 139 E CA 1.187 57.550 56.400 -0.060 0.000 0.804 139 E CB -0.113 29.550 29.700 -0.063 0.000 0.745 139 E HN 0.654 nan 8.360 nan 0.000 0.458 140 E N -0.797 119.360 120.200 -0.071 0.000 2.347 140 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 140 E C 1.091 177.505 176.600 -0.310 0.000 1.008 140 E CA 0.488 56.787 56.400 -0.168 0.000 0.852 140 E CB 0.083 29.672 29.700 -0.185 0.000 0.783 140 E HN 0.429 nan 8.360 nan 0.000 0.505 141 H N -0.975 118.047 119.070 -0.080 0.000 2.542 141 H HA 0.181 4.736 4.556 -0.000 0.000 0.283 141 H C 0.905 176.219 175.328 -0.024 0.000 1.059 141 H CA 0.532 56.548 56.048 -0.053 0.000 1.162 141 H CB 1.160 30.906 29.762 -0.027 0.000 1.539 141 H HN 0.257 nan 8.280 nan 0.000 0.543 142 G N 1.814 110.628 108.800 0.023 0.000 2.160 142 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 142 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 142 G C 0.051 174.963 174.900 0.021 0.000 1.022 142 G CA 0.019 45.126 45.100 0.012 0.000 0.741 142 G HN 0.349 nan 8.290 nan 0.000 0.508 143 I N 0.874 121.453 120.570 0.015 0.000 2.355 143 I HA 0.373 4.543 4.170 -0.001 0.000 0.288 143 I C 1.003 177.104 176.117 -0.027 0.000 0.999 143 I CA -0.968 60.331 61.300 -0.003 0.000 1.163 143 I CB 1.214 39.207 38.000 -0.012 0.000 1.316 143 I HN -0.027 nan 8.210 nan 0.000 0.454 144 L N 6.276 127.488 121.223 -0.020 0.000 2.461 144 L HA 0.183 4.522 4.340 -0.001 0.000 0.272 144 L C 1.666 178.521 176.870 -0.025 0.000 1.197 144 L CA -0.003 54.823 54.840 -0.022 0.000 0.836 144 L CB 0.331 42.381 42.059 -0.015 0.000 1.105 144 L HN 0.628 nan 8.230 nan 0.000 0.477 145 R N 0.994 121.480 120.500 -0.024 0.000 2.159 145 R HA -0.182 4.157 4.340 -0.001 0.000 0.237 145 R C 1.833 178.130 176.300 -0.005 0.000 1.131 145 R CA 1.646 57.736 56.100 -0.017 0.000 0.982 145 R CB -0.133 30.160 30.300 -0.012 0.000 0.868 145 R HN 0.738 nan 8.270 nan 0.000 0.453 146 E N 0.039 120.235 120.200 -0.006 0.000 2.409 146 E HA -0.168 4.182 4.350 -0.001 0.000 0.198 146 E C 0.532 177.130 176.600 -0.002 0.000 1.024 146 E CA 1.087 57.486 56.400 -0.002 0.000 0.861 146 E CB -0.184 29.513 29.700 -0.005 0.000 0.788 146 E HN 0.457 nan 8.360 nan 0.000 0.521 147 N N 0.358 119.055 118.700 -0.005 0.000 2.235 147 N HA 0.233 4.973 4.740 -0.001 0.000 0.209 147 N C -0.573 174.941 175.510 0.007 0.000 1.122 147 N CA -0.274 52.773 53.050 -0.005 0.000 0.845 147 N CB 0.554 39.034 38.487 -0.011 0.000 1.004 147 N HN 0.113 nan 8.380 nan 0.000 0.499 148 I N 1.839 122.420 120.570 0.018 0.000 2.354 148 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 148 I C -0.550 175.600 176.117 0.054 0.000 0.989 148 I CA -0.509 60.825 61.300 0.056 0.000 1.188 148 I CB 1.516 39.553 38.000 0.062 0.000 1.342 148 I HN -0.144 nan 8.210 nan 0.000 0.457 149 I N 5.227 125.831 120.570 0.056 0.000 2.410 149 I HA 0.223 4.392 4.170 -0.001 0.000 0.286 149 I C -0.411 175.725 176.117 0.032 0.000 1.009 149 I CA -0.614 60.708 61.300 0.036 0.000 1.111 149 I CB 1.673 39.686 38.000 0.022 0.000 1.262 149 I HN 0.494 nan 8.210 nan 0.000 0.443 150 D N 7.248 127.669 120.400 0.034 0.000 2.317 150 D HA 0.224 4.864 4.640 -0.001 0.000 0.252 150 D C 0.160 176.486 176.300 0.044 0.000 1.174 150 D CA 0.094 54.108 54.000 0.025 0.000 0.866 150 D CB 1.424 42.240 40.800 0.027 0.000 1.127 150 D HN 0.493 nan 8.370 nan 0.000 0.467 151 L N 3.111 124.368 121.223 0.056 0.000 2.910 151 L HA 0.024 4.364 4.340 -0.001 0.000 0.252 151 L C 2.059 179.026 176.870 0.163 0.000 1.195 151 L CA -0.132 54.793 54.840 0.142 0.000 1.003 151 L CB 0.188 42.358 42.059 0.185 0.000 1.328 151 L HN 0.341 nan 8.230 nan 0.000 0.540 152 S N -1.304 114.449 115.700 0.089 0.000 2.447 152 S HA -0.060 4.410 4.470 -0.001 0.000 0.233 152 S C 1.225 175.862 174.600 0.062 0.000 1.006 152 S CA 0.679 58.923 58.200 0.074 0.000 0.957 152 S CB -0.186 63.035 63.200 0.035 0.000 0.773 152 S HN 0.450 nan 8.310 nan 0.000 0.507 153 N N 1.366 120.102 118.700 0.060 0.000 2.320 153 N HA 0.470 5.210 4.740 -0.001 0.000 0.237 153 N C 0.234 175.769 175.510 0.042 0.000 1.129 153 N CA 0.641 53.715 53.050 0.040 0.000 0.854 153 N CB 1.102 39.607 38.487 0.030 0.000 1.083 153 N HN 0.596 nan 8.380 nan 0.000 0.504 154 A N 0.205 123.065 122.820 0.066 0.000 2.502 154 A HA 0.073 4.393 4.320 -0.001 0.000 0.253 154 A C 0.704 178.227 177.584 -0.101 0.000 0.938 154 A CA -0.528 51.525 52.037 0.026 0.000 1.086 154 A CB -0.703 18.360 19.000 0.105 0.000 1.176 154 A HN 0.374 nan 8.150 nan 0.000 0.499 155 N N -0.482 118.215 118.700 -0.005 0.000 2.270 155 N HA 0.121 4.860 4.740 -0.001 0.000 0.198 155 N C 0.225 175.721 175.510 -0.024 0.000 1.117 155 N CA -0.418 52.608 53.050 -0.039 0.000 0.845 155 N CB 0.336 39.036 38.487 0.355 0.000 0.980 155 N HN 0.298 nan 8.380 nan 0.000 0.486 156 R N 0.329 120.792 120.500 -0.062 0.000 2.589 156 R HA 0.434 4.774 4.340 -0.001 0.000 0.293 156 R C -0.488 175.742 176.300 -0.117 0.000 0.963 156 R CA -0.762 55.318 56.100 -0.033 0.000 0.905 156 R CB 1.702 31.991 30.300 -0.017 0.000 1.144 156 R HN 0.085 nan 8.270 nan 0.000 0.459 157 c N 0.000 118.499 118.600 -0.168 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.205 56.329 -0.206 0.000 1.963 157 c CB 0.000 42.320 42.510 -0.316 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568