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 2tmv_1_P DATA FIRST_RESID 1 DATA SEQUENCE SYSITTPSQF VFLSSAWADP IELINLCTNA LGNQFQTQQA RTVVQRQFSE DATA SEQUENCE VWKPSPQVTV RFPDSDFKVY RYNAVLDPLV TALLGAFDTR NRIIEVENQA DATA SEQUENCE NPTTAETLDA TRRVDDATVA IRSAINNLIV ELIRGTGSYN RSSFESSSGL DATA SEQUENCE VWTS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.972 174.600 0.621 0.000 1.055 1 S CA 0.000 58.408 58.200 0.347 0.000 1.107 1 S CB 0.000 63.255 63.200 0.092 0.000 0.593 2 Y N 2.220 122.819 120.300 0.498 0.000 2.314 2 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 2 Y C 1.109 177.129 175.900 0.200 0.000 1.266 2 Y CA -0.270 58.048 58.100 0.365 0.000 1.391 2 Y CB 1.062 39.619 38.460 0.161 0.000 1.306 2 Y HN 0.633 nan 8.280 nan 0.000 0.558 3 S N 3.807 119.614 115.700 0.179 0.000 2.622 3 S HA 0.457 4.927 4.470 -0.000 0.000 0.283 3 S C -0.871 173.770 174.600 0.068 0.000 1.197 3 S CA -0.712 57.545 58.200 0.095 0.000 1.146 3 S CB -0.840 62.384 63.200 0.039 0.000 1.007 3 S HN 0.514 nan 8.310 nan 0.000 0.478 4 I N 5.509 126.151 120.570 0.120 0.000 2.206 4 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 4 I C 1.536 177.703 176.117 0.084 0.000 1.156 4 I CA -0.508 60.860 61.300 0.113 0.000 1.356 4 I CB -0.154 37.939 38.000 0.154 0.000 1.494 4 I HN 0.612 nan 8.210 nan 0.000 0.601 5 T N 1.870 116.454 114.554 0.051 0.000 2.544 5 T HA -0.141 4.209 4.350 -0.000 0.000 0.264 5 T C 0.996 175.728 174.700 0.054 0.000 1.096 5 T CA 1.617 63.740 62.100 0.040 0.000 1.181 5 T CB -0.376 68.500 68.868 0.013 0.000 0.864 5 T HN 0.574 nan 8.240 nan 0.000 0.415 6 T N 0.892 115.483 114.554 0.061 0.000 2.950 6 T HA 0.408 4.758 4.350 -0.000 0.000 0.288 6 T C -1.892 172.867 174.700 0.100 0.000 1.035 6 T CA -1.823 60.320 62.100 0.071 0.000 1.028 6 T CB 1.673 70.579 68.868 0.062 0.000 1.109 6 T HN 0.003 nan 8.240 nan 0.000 0.514 7 P HA -0.007 nan 4.420 nan 0.000 0.216 7 P C 0.909 178.289 177.300 0.133 0.000 1.153 7 P CA 0.727 63.895 63.100 0.113 0.000 0.848 7 P CB -0.128 31.619 31.700 0.078 0.000 0.787 8 S N -0.096 115.669 115.700 0.109 0.000 3.305 8 S HA 0.048 4.517 4.470 -0.000 0.000 0.248 8 S C 1.328 176.040 174.600 0.187 0.000 1.288 8 S CA 0.209 58.473 58.200 0.107 0.000 1.249 8 S CB -0.816 62.428 63.200 0.073 0.000 1.116 8 S HN 0.217 nan 8.310 nan 0.000 0.465 9 Q N -0.795 119.139 119.800 0.224 0.000 2.477 9 Q HA 0.292 4.631 4.340 -0.000 0.000 0.252 9 Q C 1.140 177.327 176.000 0.313 0.000 0.869 9 Q CA 0.060 56.047 55.803 0.306 0.000 0.969 9 Q CB 0.009 28.860 28.738 0.188 0.000 1.144 9 Q HN 0.537 nan 8.270 nan 0.000 0.577 10 F N 0.395 120.461 119.950 0.192 0.000 2.236 10 F HA -0.219 4.308 4.527 -0.000 0.000 0.302 10 F C 1.832 177.722 175.800 0.151 0.000 1.073 10 F CA 0.901 59.004 58.000 0.171 0.000 1.336 10 F CB -0.005 39.059 39.000 0.106 0.000 1.040 10 F HN -0.078 nan 8.300 nan 0.000 0.507 11 V N -0.809 119.251 119.914 0.242 0.000 2.568 11 V HA -0.331 3.789 4.120 -0.000 0.000 0.253 11 V C 2.120 178.308 176.094 0.156 0.000 1.072 11 V CA 1.815 64.147 62.300 0.054 0.000 1.084 11 V CB -0.792 30.924 31.823 -0.177 0.000 0.676 11 V HN 0.262 nan 8.190 nan 0.000 0.469 12 F N -1.387 118.734 119.950 0.285 0.000 2.234 12 F HA 0.008 4.535 4.527 -0.000 0.000 0.296 12 F C 1.838 177.931 175.800 0.488 0.000 1.089 12 F CA 0.877 59.020 58.000 0.238 0.000 1.343 12 F CB -0.060 38.797 39.000 -0.238 0.000 1.040 12 F HN 0.078 nan 8.300 nan 0.000 0.498 13 L N -0.273 121.227 121.223 0.461 0.000 2.627 13 L HA 0.101 4.440 4.340 -0.000 0.000 0.233 13 L C 0.981 178.090 176.870 0.398 0.000 1.144 13 L CA 0.267 55.274 54.840 0.279 0.000 0.892 13 L CB -0.813 41.009 42.059 -0.395 0.000 1.039 13 L HN -0.084 nan 8.230 nan 0.000 0.442 14 S N -1.793 114.199 115.700 0.487 0.000 2.640 14 S HA 0.103 4.573 4.470 -0.000 0.000 0.262 14 S C 0.833 175.646 174.600 0.355 0.000 1.232 14 S CA -0.506 57.938 58.200 0.408 0.000 0.988 14 S CB 1.041 64.448 63.200 0.344 0.000 1.034 14 S HN 0.141 nan 8.310 nan 0.000 0.569 15 S N 0.976 116.843 115.700 0.278 0.000 3.513 15 S HA 0.415 4.885 4.470 -0.000 0.000 0.209 15 S C 0.617 175.370 174.600 0.254 0.000 1.446 15 S CA -0.405 57.949 58.200 0.256 0.000 1.150 15 S CB -0.538 62.790 63.200 0.214 0.000 1.266 15 S HN 0.677 nan 8.310 nan 0.000 0.502 16 A N 0.536 123.411 122.820 0.091 0.000 2.508 16 A HA 0.341 4.661 4.320 -0.000 0.000 0.250 16 A C -0.114 177.280 177.584 -0.317 0.000 1.208 16 A CA -0.543 51.467 52.037 -0.045 0.000 0.960 16 A CB 0.179 19.118 19.000 -0.101 0.000 1.099 16 A HN 0.651 nan 8.150 nan 0.000 0.542 17 W N 0.326 121.801 121.300 0.292 0.000 2.316 17 W HA 0.614 5.274 4.660 -0.000 0.000 0.311 17 W C 0.355 176.823 176.519 -0.085 0.000 1.217 17 W CA -0.128 57.296 57.345 0.132 0.000 1.199 17 W CB 1.004 30.522 29.460 0.097 0.000 1.202 17 W HN 0.281 nan 8.180 nan 0.000 0.528 18 A N 2.267 125.159 122.820 0.121 0.000 2.384 18 A HA 0.531 4.851 4.320 -0.000 0.000 0.312 18 A C -1.528 176.060 177.584 0.006 0.000 1.113 18 A CA -0.682 51.269 52.037 -0.144 0.000 0.779 18 A CB 1.443 20.188 19.000 -0.424 0.000 1.307 18 A HN 0.573 nan 8.150 nan 0.000 0.436 19 D N 1.032 121.371 120.400 -0.102 0.000 2.168 19 D HA 0.534 5.174 4.640 -0.000 0.000 0.246 19 D C -1.550 174.669 176.300 -0.134 0.000 1.050 19 D CA -1.793 52.123 54.000 -0.141 0.000 0.857 19 D CB 1.692 42.398 40.800 -0.156 0.000 1.169 19 D HN 0.097 nan 8.370 nan 0.000 0.453 20 P HA -0.166 nan 4.420 nan 0.000 0.212 20 P C 1.636 178.908 177.300 -0.046 0.000 1.178 20 P CA 1.456 64.541 63.100 -0.025 0.000 0.915 20 P CB -0.036 31.584 31.700 -0.133 0.000 0.788 21 I N -0.317 120.186 120.570 -0.111 0.000 2.076 21 I HA -0.225 3.945 4.170 -0.000 0.000 0.237 21 I C 2.737 178.811 176.117 -0.071 0.000 1.059 21 I CA 1.852 63.106 61.300 -0.076 0.000 1.317 21 I CB -1.628 36.315 38.000 -0.094 0.000 1.037 21 I HN -0.055 nan 8.210 nan 0.000 0.398 22 E N 0.977 121.120 120.200 -0.095 0.000 2.136 22 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 22 E C 2.185 178.735 176.600 -0.083 0.000 1.019 22 E CA 1.834 58.184 56.400 -0.083 0.000 0.819 22 E CB -0.085 29.560 29.700 -0.092 0.000 0.739 22 E HN 0.410 nan 8.360 nan 0.000 0.458 23 L N 0.316 121.472 121.223 -0.113 0.000 2.044 23 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 23 L C 2.252 179.078 176.870 -0.073 0.000 1.075 23 L CA 1.201 55.958 54.840 -0.137 0.000 0.747 23 L CB -0.336 41.594 42.059 -0.216 0.000 0.903 23 L HN 0.215 nan 8.230 nan 0.000 0.435 24 I N -0.259 120.284 120.570 -0.045 0.000 2.127 24 I HA -0.379 3.790 4.170 -0.000 0.000 0.241 24 I C 2.062 178.180 176.117 0.001 0.000 1.075 24 I CA 1.492 62.786 61.300 -0.010 0.000 1.334 24 I CB -0.366 37.638 38.000 0.007 0.000 1.040 24 I HN 0.375 nan 8.210 nan 0.000 0.405 25 N N 0.611 119.307 118.700 -0.008 0.000 2.069 25 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 25 N C 1.822 177.337 175.510 0.008 0.000 1.031 25 N CA 1.315 54.365 53.050 -0.000 0.000 0.852 25 N CB -0.670 37.811 38.487 -0.011 0.000 1.018 25 N HN 0.363 nan 8.380 nan 0.000 0.423 26 L N 0.077 121.300 121.223 -0.001 0.000 2.017 26 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 26 L C 1.866 178.761 176.870 0.042 0.000 1.073 26 L CA 1.483 56.331 54.840 0.013 0.000 0.745 26 L CB -0.447 41.609 42.059 -0.005 0.000 0.894 26 L HN 0.215 nan 8.230 nan 0.000 0.432 27 C N 0.058 119.379 119.300 0.036 0.000 2.418 27 C HA -0.213 4.247 4.460 -0.000 0.000 0.280 27 C C 2.774 177.814 174.990 0.083 0.000 1.223 27 C CA 1.776 60.838 59.018 0.073 0.000 1.736 27 C CB -1.061 26.715 27.740 0.060 0.000 2.056 27 C HN 0.613 nan 8.230 nan 0.000 0.459 28 T N 1.118 115.707 114.554 0.059 0.000 2.803 28 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 28 T C 1.537 176.276 174.700 0.065 0.000 1.052 28 T CA 1.413 63.549 62.100 0.059 0.000 1.136 28 T CB -0.444 68.449 68.868 0.042 0.000 0.864 28 T HN 0.461 nan 8.240 nan 0.000 0.467 29 N N 1.334 120.067 118.700 0.056 0.000 2.120 29 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 29 N C 2.194 177.751 175.510 0.078 0.000 1.024 29 N CA 1.287 54.369 53.050 0.052 0.000 0.852 29 N CB -0.653 37.855 38.487 0.035 0.000 1.003 29 N HN 0.435 nan 8.380 nan 0.000 0.424 30 A N 1.500 124.383 122.820 0.105 0.000 1.873 30 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 30 A C 2.234 179.972 177.584 0.257 0.000 1.193 30 A CA 1.252 53.386 52.037 0.162 0.000 0.629 30 A CB -1.046 18.075 19.000 0.202 0.000 0.826 30 A HN 0.294 nan 8.150 nan 0.000 0.447 31 L N -0.453 120.911 121.223 0.234 0.000 2.556 31 L HA -0.093 4.247 4.340 -0.000 0.000 0.230 31 L C 1.522 178.548 176.870 0.260 0.000 1.163 31 L CA 0.445 55.438 54.840 0.255 0.000 0.819 31 L CB -0.474 41.665 42.059 0.132 0.000 0.939 31 L HN 0.454 nan 8.230 nan 0.000 0.452 32 G N -0.284 108.624 108.800 0.180 0.000 3.288 32 G HA2 0.471 4.431 3.960 -0.000 0.000 0.337 32 G HA3 0.471 4.431 3.960 -0.000 0.000 0.337 32 G C -0.533 174.393 174.900 0.043 0.000 1.142 32 G CA -0.196 44.968 45.100 0.107 0.000 1.304 32 G HN 0.246 nan 8.290 nan 0.000 0.475 33 N N -0.177 118.537 118.700 0.024 0.000 3.496 33 N HA 0.453 5.193 4.740 -0.000 0.000 0.331 33 N C -1.515 173.795 175.510 -0.332 0.000 1.532 33 N CA -0.747 52.160 53.050 -0.239 0.000 0.863 33 N CB 1.302 39.568 38.487 -0.368 0.000 1.927 33 N HN 0.218 nan 8.380 nan 0.000 0.529 34 Q N 0.421 119.838 119.800 -0.638 0.000 2.275 34 Q HA 0.418 4.758 4.340 -0.000 0.000 0.258 34 Q C -1.463 174.152 176.000 -0.642 0.000 0.960 34 Q CA -0.246 55.303 55.803 -0.423 0.000 0.801 34 Q CB 0.932 29.589 28.738 -0.136 0.000 1.302 34 Q HN 0.527 nan 8.270 nan 0.000 0.433 35 F N 1.705 121.655 119.950 -0.000 0.000 2.676 35 F HA 0.150 4.677 4.527 -0.000 0.000 0.300 35 F C 1.052 176.862 175.800 0.017 0.000 1.160 35 F CA 0.109 58.113 58.000 0.008 0.000 1.401 35 F CB 0.476 39.507 39.000 0.053 0.000 1.037 35 F HN 0.448 nan 8.300 nan 0.000 0.522 36 Q N -0.103 119.726 119.800 0.048 0.000 2.118 36 Q HA 0.110 4.449 4.340 -0.000 0.000 0.219 36 Q C 0.511 176.505 176.000 -0.010 0.000 0.794 36 Q CA 0.153 55.983 55.803 0.044 0.000 1.035 36 Q CB 0.836 29.614 28.738 0.066 0.000 1.177 36 Q HN 0.282 nan 8.270 nan 0.000 0.478 37 T N -1.421 113.096 114.554 -0.061 0.000 2.874 37 T HA 0.147 4.496 4.350 -0.000 0.000 0.321 37 T C 0.964 175.623 174.700 -0.068 0.000 1.075 37 T CA -0.424 61.630 62.100 -0.077 0.000 0.966 37 T CB 1.462 70.257 68.868 -0.121 0.000 1.001 37 T HN -0.090 nan 8.240 nan 0.000 0.476 38 Q N 2.305 122.084 119.800 -0.034 0.000 2.290 38 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 38 Q C 1.594 177.569 176.000 -0.042 0.000 0.991 38 Q CA 2.043 57.834 55.803 -0.020 0.000 0.893 38 Q CB -0.007 28.727 28.738 -0.008 0.000 0.913 38 Q HN 0.933 nan 8.270 nan 0.000 0.428 39 Q N -0.450 119.313 119.800 -0.062 0.000 1.916 39 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 39 Q C 1.968 177.896 176.000 -0.120 0.000 0.983 39 Q CA 1.989 57.747 55.803 -0.076 0.000 0.846 39 Q CB -0.562 28.133 28.738 -0.071 0.000 0.909 39 Q HN 0.401 nan 8.270 nan 0.000 0.427 40 A N 1.295 124.011 122.820 -0.172 0.000 2.104 40 A HA -0.292 4.028 4.320 -0.000 0.000 0.223 40 A C 1.910 179.308 177.584 -0.310 0.000 1.164 40 A CA 2.136 54.012 52.037 -0.267 0.000 0.659 40 A CB -0.860 17.899 19.000 -0.402 0.000 0.808 40 A HN 0.544 nan 8.150 nan 0.000 0.465 41 R N -2.187 118.164 120.500 -0.248 0.000 2.246 41 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 41 R C 1.555 177.712 176.300 -0.238 0.000 0.984 41 R CA 1.392 57.321 56.100 -0.285 0.000 1.015 41 R CB -0.736 29.529 30.300 -0.059 0.000 0.930 41 R HN 0.300 nan 8.270 nan 0.000 0.475 42 T N 1.301 115.773 114.554 -0.137 0.000 2.815 42 T HA 0.041 4.391 4.350 -0.000 0.000 0.244 42 T C 1.967 176.624 174.700 -0.072 0.000 1.040 42 T CA 1.101 63.155 62.100 -0.076 0.000 1.176 42 T CB -0.103 68.739 68.868 -0.043 0.000 0.880 42 T HN -0.038 nan 8.240 nan 0.000 0.414 43 V N 2.110 121.981 119.914 -0.072 0.000 2.317 43 V HA -0.194 3.926 4.120 -0.000 0.000 0.251 43 V C 2.674 178.750 176.094 -0.031 0.000 1.065 43 V CA 1.664 63.937 62.300 -0.045 0.000 1.049 43 V CB -0.785 31.005 31.823 -0.055 0.000 0.651 43 V HN 0.328 nan 8.190 nan 0.000 0.450 44 V N -0.784 119.081 119.914 -0.082 0.000 2.332 44 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 44 V C 2.336 178.467 176.094 0.063 0.000 1.055 44 V CA 2.357 64.634 62.300 -0.039 0.000 1.038 44 V CB -0.807 30.941 31.823 -0.126 0.000 0.651 44 V HN 0.591 nan 8.190 nan 0.000 0.450 45 Q N 0.103 119.886 119.800 -0.028 0.000 2.029 45 Q HA -0.292 4.048 4.340 -0.000 0.000 0.209 45 Q C 2.466 178.559 176.000 0.154 0.000 0.999 45 Q CA 2.307 58.146 55.803 0.059 0.000 0.857 45 Q CB -0.153 28.593 28.738 0.013 0.000 0.926 45 Q HN 0.476 nan 8.270 nan 0.000 0.415 46 R N -0.400 120.154 120.500 0.090 0.000 2.285 46 R HA -0.110 4.230 4.340 -0.000 0.000 0.213 46 R C 2.015 178.389 176.300 0.124 0.000 1.068 46 R CA 1.235 57.391 56.100 0.093 0.000 1.004 46 R CB 0.218 30.547 30.300 0.048 0.000 0.873 46 R HN 0.462 nan 8.270 nan 0.000 0.467 47 Q N -1.725 118.160 119.800 0.143 0.000 2.339 47 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 47 Q C 1.370 177.500 176.000 0.217 0.000 0.925 47 Q CA 0.654 56.538 55.803 0.134 0.000 0.898 47 Q CB 0.001 28.794 28.738 0.091 0.000 1.013 47 Q HN 0.306 nan 8.270 nan 0.000 0.504 48 F N 1.106 121.142 119.950 0.144 0.000 2.234 48 F HA -0.086 4.441 4.527 -0.000 0.000 0.296 48 F C 2.395 178.341 175.800 0.245 0.000 1.089 48 F CA 0.901 59.048 58.000 0.245 0.000 1.343 48 F CB 0.246 39.359 39.000 0.188 0.000 1.040 48 F HN 0.028 nan 8.300 nan 0.000 0.498 49 S N 0.291 116.233 115.700 0.402 0.000 2.326 49 S HA -0.206 4.264 4.470 -0.000 0.000 0.211 49 S C 1.834 176.603 174.600 0.281 0.000 1.031 49 S CA 1.544 59.857 58.200 0.188 0.000 0.985 49 S CB -0.483 62.766 63.200 0.081 0.000 0.961 49 S HN 0.433 nan 8.310 nan 0.000 0.436 50 E N 0.295 120.627 120.200 0.220 0.000 2.333 50 E HA -0.085 4.265 4.350 -0.000 0.000 0.200 50 E C 1.410 178.144 176.600 0.223 0.000 1.010 50 E CA 0.603 57.121 56.400 0.197 0.000 0.841 50 E CB -0.179 29.594 29.700 0.121 0.000 0.757 50 E HN 0.318 nan 8.360 nan 0.000 0.508 51 V N 0.545 120.622 119.914 0.273 0.000 3.593 51 V HA -0.085 4.034 4.120 -0.000 0.000 0.275 51 V C -0.596 175.560 176.094 0.104 0.000 1.237 51 V CA 0.467 62.847 62.300 0.134 0.000 1.194 51 V CB -0.304 31.560 31.823 0.069 0.000 0.949 51 V HN 0.299 nan 8.190 nan 0.000 0.467 52 W N 1.543 122.846 121.300 0.005 0.000 2.453 52 W HA 0.501 5.161 4.660 -0.000 0.000 0.310 52 W C -0.271 176.283 176.519 0.058 0.000 1.000 52 W CA -0.955 56.405 57.345 0.025 0.000 1.367 52 W CB 1.507 30.972 29.460 0.009 0.000 1.269 52 W HN 0.119 nan 8.180 nan 0.000 0.418 53 K N 4.155 124.684 120.400 0.216 0.000 2.378 53 K HA 0.379 4.699 4.320 -0.000 0.000 0.252 53 K C -2.373 174.375 176.600 0.246 0.000 0.931 53 K CA -1.760 54.644 56.287 0.195 0.000 0.794 53 K CB 2.558 35.129 32.500 0.118 0.000 1.181 53 K HN -0.012 nan 8.250 nan 0.000 0.425 54 P HA -0.057 nan 4.420 nan 0.000 0.267 54 P C -0.239 177.180 177.300 0.199 0.000 1.209 54 P CA 0.296 63.561 63.100 0.275 0.000 0.763 54 P CB 1.571 33.398 31.700 0.211 0.000 0.816 55 S N 4.295 120.141 115.700 0.243 0.000 3.393 55 S HA 0.278 4.748 4.470 -0.000 0.000 0.209 55 S C -1.815 172.696 174.600 -0.148 0.000 0.897 55 S CA -0.181 57.997 58.200 -0.036 0.000 0.825 55 S CB -1.078 61.980 63.200 -0.237 0.000 0.898 55 S HN 0.300 nan 8.310 nan 0.000 0.615 56 P HA 0.360 nan 4.420 nan 0.000 0.260 56 P C -0.927 176.269 177.300 -0.173 0.000 1.651 56 P CA 0.112 63.053 63.100 -0.265 0.000 1.139 56 P CB 0.222 31.615 31.700 -0.512 0.000 1.756 57 Q N 0.418 120.034 119.800 -0.307 0.000 2.364 57 Q HA 0.301 4.641 4.340 -0.000 0.000 0.204 57 Q C 1.499 176.879 176.000 -1.034 0.000 1.002 57 Q CA -1.096 54.413 55.803 -0.489 0.000 1.012 57 Q CB 0.451 29.057 28.738 -0.220 0.000 1.188 57 Q HN -0.071 nan 8.270 nan 0.000 0.522 58 V N 0.002 119.326 119.914 -0.983 0.000 2.220 58 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 58 V C 1.946 177.971 176.094 -0.116 0.000 1.049 58 V CA 2.468 64.301 62.300 -0.779 0.000 1.003 58 V CB -0.807 30.898 31.823 -0.195 0.000 0.634 58 V HN 0.865 nan 8.190 nan 0.000 0.444 59 T N -0.029 114.522 114.554 -0.004 0.000 2.996 59 T HA -0.045 4.305 4.350 -0.000 0.000 0.271 59 T C 0.583 175.383 174.700 0.166 0.000 1.126 59 T CA 0.711 62.907 62.100 0.161 0.000 1.103 59 T CB -0.216 68.698 68.868 0.077 0.000 0.870 59 T HN 0.221 nan 8.240 nan 0.000 0.528 60 V N 0.023 119.871 119.914 -0.111 0.000 3.229 60 V HA 0.698 4.818 4.120 -0.000 0.000 0.310 60 V C -0.013 175.685 176.094 -0.660 0.000 1.206 60 V CA -1.271 60.872 62.300 -0.262 0.000 1.051 60 V CB 2.166 33.847 31.823 -0.237 0.000 1.183 60 V HN 0.221 nan 8.190 nan 0.000 0.466 61 R N 0.001 120.148 120.500 -0.587 0.000 2.692 61 R HA 0.343 4.682 4.340 -0.000 0.000 0.269 61 R C -1.900 174.129 176.300 -0.452 0.000 1.030 61 R CA -0.662 55.029 56.100 -0.681 0.000 0.882 61 R CB 1.514 31.018 30.300 -1.327 0.000 1.250 61 R HN 0.566 nan 8.270 nan 0.000 0.465 62 F N 4.218 123.772 119.950 -0.661 0.000 2.541 62 F HA 0.264 4.790 4.527 -0.000 0.000 0.378 62 F C -1.773 173.753 175.800 -0.457 0.000 1.068 62 F CA -1.086 56.468 58.000 -0.742 0.000 1.199 62 F CB 0.692 39.051 39.000 -1.069 0.000 1.091 62 F HN 0.373 nan 8.300 nan 0.000 0.555 63 P HA -0.070 nan 4.420 nan 0.000 0.266 63 P C -0.280 176.911 177.300 -0.181 0.000 1.193 63 P CA 0.110 62.949 63.100 -0.435 0.000 0.770 63 P CB 0.636 32.017 31.700 -0.531 0.000 0.836 64 D N 0.494 120.850 120.400 -0.074 0.000 2.087 64 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 64 D C 0.941 177.257 176.300 0.026 0.000 0.980 64 D CA 1.464 55.471 54.000 0.012 0.000 0.849 64 D CB -1.378 39.422 40.800 -0.001 0.000 1.001 64 D HN 0.226 nan 8.370 nan 0.000 0.452 65 S N 0.604 116.292 115.700 -0.019 0.000 2.851 65 S HA 0.120 4.589 4.470 -0.000 0.000 0.227 65 S C -0.530 174.045 174.600 -0.042 0.000 0.958 65 S CA -0.028 58.161 58.200 -0.018 0.000 0.990 65 S CB -0.343 62.835 63.200 -0.037 0.000 0.790 65 S HN 0.235 nan 8.310 nan 0.000 0.509 66 D N 0.297 120.670 120.400 -0.045 0.000 2.615 66 D HA 0.517 5.157 4.640 -0.000 0.000 0.267 66 D C -0.470 175.875 176.300 0.075 0.000 1.236 66 D CA -0.707 53.228 54.000 -0.109 0.000 0.839 66 D CB 0.796 41.454 40.800 -0.237 0.000 1.380 66 D HN 0.176 nan 8.370 nan 0.000 0.433 67 F N -1.266 118.694 119.950 0.017 0.000 2.746 67 F HA 0.836 5.363 4.527 -0.000 0.000 0.378 67 F C -0.888 175.016 175.800 0.175 0.000 1.165 67 F CA -0.828 57.282 58.000 0.183 0.000 1.089 67 F CB 1.226 40.312 39.000 0.143 0.000 1.439 67 F HN 0.028 nan 8.300 nan 0.000 0.516 68 K N 0.789 121.596 120.400 0.679 0.000 2.569 68 K HA 0.465 4.785 4.320 -0.000 0.000 0.259 68 K C -2.029 175.088 176.600 0.862 0.000 0.932 68 K CA -0.829 55.823 56.287 0.608 0.000 0.833 68 K CB 2.526 35.249 32.500 0.372 0.000 1.340 68 K HN 0.514 nan 8.250 nan 0.000 0.429 69 V N 2.225 122.534 119.914 0.657 0.000 2.546 69 V HA 0.200 4.320 4.120 -0.000 0.000 0.284 69 V C -0.736 175.696 176.094 0.565 0.000 1.050 69 V CA -0.412 62.169 62.300 0.469 0.000 0.981 69 V CB 0.314 32.218 31.823 0.135 0.000 0.990 69 V HN 0.611 nan 8.190 nan 0.000 0.474 70 Y N 4.354 124.845 120.300 0.318 0.000 2.345 70 Y HA 0.413 4.963 4.550 -0.000 0.000 0.331 70 Y C 1.079 176.970 175.900 -0.016 0.000 0.959 70 Y CA -1.470 56.621 58.100 -0.016 0.000 1.204 70 Y CB 1.101 39.770 38.460 0.349 0.000 1.135 70 Y HN 0.705 nan 8.280 nan 0.000 0.477 71 R N 3.398 123.773 120.500 -0.207 0.000 2.143 71 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 71 R C -0.211 175.855 176.300 -0.390 0.000 1.126 71 R CA 2.185 58.158 56.100 -0.212 0.000 0.927 71 R CB -0.403 29.687 30.300 -0.350 0.000 0.860 71 R HN 0.642 nan 8.270 nan 0.000 0.433 72 Y N 1.166 121.256 120.300 -0.350 0.000 2.623 72 Y HA 0.214 4.764 4.550 -0.000 0.000 0.341 72 Y C -0.144 175.578 175.900 -0.297 0.000 1.292 72 Y CA -0.554 57.357 58.100 -0.314 0.000 1.840 72 Y CB -0.481 37.749 38.460 -0.384 0.000 1.865 72 Y HN 0.110 nan 8.280 nan 0.000 0.440 73 N N 1.592 120.276 118.700 -0.026 0.000 2.469 73 N HA 0.249 4.989 4.740 -0.000 0.000 0.253 73 N C 0.895 176.447 175.510 0.070 0.000 0.970 73 N CA 0.160 53.260 53.050 0.083 0.000 0.940 73 N CB 1.544 40.103 38.487 0.120 0.000 1.128 73 N HN 0.567 nan 8.380 nan 0.000 0.503 74 A N 3.204 126.073 122.820 0.081 0.000 2.117 74 A HA -0.176 4.144 4.320 -0.000 0.000 0.224 74 A C 1.563 179.176 177.584 0.048 0.000 1.167 74 A CA 1.974 54.047 52.037 0.061 0.000 0.664 74 A CB -0.102 18.936 19.000 0.065 0.000 0.811 74 A HN 0.513 nan 8.150 nan 0.000 0.470 75 V N -1.478 118.466 119.914 0.051 0.000 2.521 75 V HA -0.021 4.099 4.120 -0.000 0.000 0.239 75 V C 2.353 178.474 176.094 0.045 0.000 1.053 75 V CA 1.139 63.464 62.300 0.040 0.000 1.073 75 V CB -0.736 31.108 31.823 0.033 0.000 0.746 75 V HN 0.470 nan 8.190 nan 0.000 0.476 76 L N 0.518 121.774 121.223 0.055 0.000 2.027 76 L HA -0.166 4.173 4.340 -0.000 0.000 0.206 76 L C 2.461 179.377 176.870 0.075 0.000 1.074 76 L CA 2.033 56.916 54.840 0.071 0.000 0.745 76 L CB -0.729 41.377 42.059 0.079 0.000 0.898 76 L HN 0.485 nan 8.230 nan 0.000 0.433 77 D N 0.578 121.011 120.400 0.054 0.000 2.495 77 D HA -0.242 4.398 4.640 -0.000 0.000 0.201 77 D C -0.690 175.636 176.300 0.043 0.000 1.041 77 D CA 2.706 56.729 54.000 0.038 0.000 0.890 77 D CB -1.214 39.616 40.800 0.050 0.000 1.089 77 D HN 0.130 nan 8.370 nan 0.000 0.471 78 P HA -0.099 nan 4.420 nan 0.000 0.219 78 P C 2.047 179.356 177.300 0.014 0.000 1.146 78 P CA 0.919 64.029 63.100 0.016 0.000 0.808 78 P CB -0.322 31.384 31.700 0.011 0.000 0.779 79 L N -1.051 120.195 121.223 0.039 0.000 2.012 79 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 79 L C 2.603 179.509 176.870 0.059 0.000 1.073 79 L CA 1.353 56.221 54.840 0.047 0.000 0.748 79 L CB -1.523 40.578 42.059 0.069 0.000 0.891 79 L HN -0.138 nan 8.230 nan 0.000 0.431 80 V N -0.340 119.643 119.914 0.116 0.000 2.231 80 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 80 V C 2.600 178.665 176.094 -0.048 0.000 1.054 80 V CA 2.596 65.006 62.300 0.184 0.000 1.015 80 V CB -1.006 30.976 31.823 0.265 0.000 0.638 80 V HN 0.469 nan 8.190 nan 0.000 0.444 81 T N 0.215 114.717 114.554 -0.087 0.000 2.652 81 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 81 T C 2.075 176.649 174.700 -0.210 0.000 1.039 81 T CA 1.872 63.874 62.100 -0.163 0.000 1.153 81 T CB -0.641 68.164 68.868 -0.105 0.000 0.863 81 T HN 0.611 nan 8.240 nan 0.000 0.428 82 A N 0.844 123.575 122.820 -0.148 0.000 2.023 82 A HA -0.167 4.153 4.320 -0.000 0.000 0.223 82 A C 2.280 179.691 177.584 -0.288 0.000 1.180 82 A CA 1.609 53.546 52.037 -0.167 0.000 0.659 82 A CB -0.870 18.068 19.000 -0.104 0.000 0.817 82 A HN 0.508 nan 8.150 nan 0.000 0.466 83 L N -1.731 119.312 121.223 -0.301 0.000 2.121 83 L HA 0.022 4.362 4.340 -0.000 0.000 0.200 83 L C 2.470 178.849 176.870 -0.819 0.000 1.077 83 L CA 0.939 55.485 54.840 -0.490 0.000 0.766 83 L CB -0.385 41.587 42.059 -0.145 0.000 0.931 83 L HN 0.376 nan 8.230 nan 0.000 0.452 84 L N -0.242 120.599 121.223 -0.636 0.000 2.263 84 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 84 L C 1.402 178.092 176.870 -0.301 0.000 1.111 84 L CA 1.279 55.799 54.840 -0.535 0.000 0.773 84 L CB -0.367 41.355 42.059 -0.561 0.000 0.906 84 L HN 0.345 nan 8.230 nan 0.000 0.439 85 G N -2.576 106.013 108.800 -0.352 0.000 4.379 85 G HA2 0.413 4.372 3.960 -0.000 0.000 0.290 85 G HA3 0.413 4.372 3.960 -0.000 0.000 0.290 85 G C 0.690 175.448 174.900 -0.236 0.000 1.065 85 G CA 0.425 45.392 45.100 -0.223 0.000 0.833 85 G HN 0.236 nan 8.290 nan 0.000 0.512 86 A N -0.301 122.272 122.820 -0.411 0.000 2.197 86 A HA 0.483 4.803 4.320 -0.000 0.000 0.210 86 A C 1.518 179.030 177.584 -0.121 0.000 1.180 86 A CA 0.151 52.005 52.037 -0.304 0.000 0.846 86 A CB -0.139 18.620 19.000 -0.402 0.000 0.884 86 A HN 0.315 nan 8.150 nan 0.000 0.487 87 F N 0.540 120.470 119.950 -0.034 0.000 2.512 87 F HA -0.048 4.479 4.527 -0.000 0.000 0.296 87 F C 1.773 177.567 175.800 -0.010 0.000 1.110 87 F CA 0.231 58.229 58.000 -0.003 0.000 1.446 87 F CB -0.004 38.996 39.000 -0.000 0.000 1.092 87 F HN 0.182 nan 8.300 nan 0.000 0.554 88 D N 0.569 121.051 120.400 0.136 0.000 2.106 88 D HA -0.115 4.525 4.640 -0.000 0.000 0.191 88 D C 0.990 177.321 176.300 0.052 0.000 0.997 88 D CA 1.937 55.975 54.000 0.064 0.000 0.834 88 D CB -0.399 40.409 40.800 0.012 0.000 0.956 88 D HN 0.315 nan 8.370 nan 0.000 0.448 89 T N -2.757 111.823 114.554 0.044 0.000 2.792 89 T HA 0.655 5.004 4.350 -0.000 0.000 0.303 89 T C 0.386 175.107 174.700 0.033 0.000 1.310 89 T CA -0.979 61.142 62.100 0.034 0.000 1.007 89 T CB 2.997 71.873 68.868 0.013 0.000 1.335 89 T HN 0.174 nan 8.240 nan 0.000 0.504 90 R N 0.757 121.275 120.500 0.030 0.000 3.709 90 R HA 0.411 4.751 4.340 -0.000 0.000 0.111 90 R C 0.796 177.106 176.300 0.018 0.000 0.726 90 R CA 0.118 56.233 56.100 0.027 0.000 1.576 90 R CB 0.096 30.422 30.300 0.042 0.000 1.644 90 R HN 0.643 nan 8.270 nan 0.000 0.456 91 N N 0.253 118.965 118.700 0.019 0.000 2.587 91 N HA -0.013 4.727 4.740 -0.000 0.000 0.341 91 N C -1.170 174.349 175.510 0.014 0.000 0.585 91 N CA -0.356 52.702 53.050 0.013 0.000 1.401 91 N CB 0.259 38.753 38.487 0.012 0.000 1.700 91 N HN 0.156 nan 8.380 nan 0.000 1.698 92 R N 1.427 121.938 120.500 0.018 0.000 2.532 92 R HA -0.120 4.220 4.340 -0.000 0.000 0.317 92 R C -1.288 175.018 176.300 0.011 0.000 1.026 92 R CA 0.613 56.724 56.100 0.017 0.000 0.846 92 R CB -2.063 28.248 30.300 0.019 0.000 2.375 92 R HN 0.570 nan 8.270 nan 0.000 0.497 93 I N 4.344 124.919 120.570 0.009 0.000 2.673 93 I HA 0.148 4.318 4.170 -0.000 0.000 0.257 93 I C -0.398 175.722 176.117 0.005 0.000 1.625 93 I CA -0.626 60.678 61.300 0.006 0.000 0.873 93 I CB 0.631 38.634 38.000 0.005 0.000 1.534 93 I HN 0.579 nan 8.210 nan 0.000 0.508 94 I N 4.945 125.518 120.570 0.004 0.000 2.397 94 I HA -0.004 4.166 4.170 -0.000 0.000 0.291 94 I C 0.740 176.858 176.117 0.002 0.000 1.125 94 I CA 0.244 61.546 61.300 0.003 0.000 1.961 94 I CB -0.265 37.737 38.000 0.002 0.000 1.508 94 I HN 0.539 nan 8.210 nan 0.000 0.886 95 E N 3.257 123.458 120.200 0.002 0.000 1.852 95 E HA 0.278 4.628 4.350 -0.000 0.000 0.276 95 E C -0.528 176.072 176.600 0.001 0.000 1.163 95 E CA -0.444 55.957 56.400 0.001 0.000 1.117 95 E CB 0.242 29.943 29.700 0.001 0.000 1.124 95 E HN 0.206 nan 8.360 nan 0.000 0.458 96 V N 1.872 121.786 119.914 0.001 0.000 2.904 96 V HA 0.153 4.273 4.120 -0.000 0.000 0.305 96 V C 0.836 176.930 176.094 0.000 0.000 1.067 96 V CA -0.688 61.612 62.300 0.000 0.000 1.044 96 V CB 1.437 33.260 31.823 0.000 0.000 1.050 96 V HN 0.672 nan 8.190 nan 0.000 0.475 97 E N 2.064 122.265 120.200 0.000 0.000 2.330 97 E HA 0.102 4.452 4.350 -0.000 0.000 0.256 97 E C 1.230 177.830 176.600 -0.000 0.000 1.146 97 E CA -0.375 56.025 56.400 -0.000 0.000 0.945 97 E CB 0.730 30.430 29.700 0.000 0.000 1.182 97 E HN 0.748 nan 8.360 nan 0.000 0.480 98 N N 1.159 119.859 118.700 -0.000 0.000 2.073 98 N HA -0.355 4.385 4.740 -0.000 0.000 0.199 98 N C 1.460 176.970 175.510 -0.001 0.000 1.023 98 N CA 2.924 55.974 53.050 -0.001 0.000 0.880 98 N CB -0.202 38.285 38.487 -0.001 0.000 1.052 98 N HN 0.546 nan 8.380 nan 0.000 0.449 99 Q N 0.482 120.282 119.800 -0.000 0.000 1.946 99 Q HA 0.342 4.682 4.340 -0.000 0.000 0.199 99 Q C 1.137 177.137 176.000 0.000 0.000 0.979 99 Q CA 1.408 57.211 55.803 -0.000 0.000 0.834 99 Q CB -0.061 28.677 28.738 0.000 0.000 0.899 99 Q HN 0.484 nan 8.270 nan 0.000 0.431 100 A N -0.271 122.550 122.820 0.000 0.000 2.799 100 A HA 0.580 4.900 4.320 -0.000 0.000 0.308 100 A C -1.704 175.881 177.584 0.001 0.000 1.108 100 A CA -0.421 51.617 52.037 0.001 0.000 0.600 100 A CB 0.508 19.509 19.000 0.001 0.000 1.452 100 A HN 0.222 nan 8.150 nan 0.000 0.617 101 N N -0.320 118.381 118.700 0.001 0.000 2.225 101 N HA 0.677 5.417 4.740 -0.000 0.000 0.298 101 N C -1.991 173.519 175.510 0.002 0.000 1.076 101 N CA -1.529 51.521 53.050 0.001 0.000 0.792 101 N CB 2.784 41.272 38.487 0.001 0.000 1.498 101 N HN 0.265 nan 8.380 nan 0.000 0.474 102 P HA -0.052 nan 4.420 nan 0.000 0.208 102 P C 0.447 177.748 177.300 0.002 0.000 1.203 102 P CA 1.657 64.758 63.100 0.001 0.000 0.920 102 P CB -0.190 31.511 31.700 0.001 0.000 0.769 103 T N -0.466 114.089 114.554 0.001 0.000 3.163 103 T HA -0.025 4.325 4.350 -0.000 0.000 0.260 103 T C 1.446 176.147 174.700 0.002 0.000 1.156 103 T CA 0.990 63.090 62.100 0.001 0.000 1.072 103 T CB -1.249 67.619 68.868 0.001 0.000 0.937 103 T HN 0.176 nan 8.240 nan 0.000 0.528 104 T N 2.682 117.237 114.554 0.002 0.000 2.397 104 T HA -0.277 4.073 4.350 -0.000 0.000 0.236 104 T C 1.837 176.538 174.700 0.003 0.000 1.393 104 T CA 1.940 64.041 62.100 0.002 0.000 1.148 104 T CB -0.538 68.331 68.868 0.003 0.000 0.853 104 T HN 0.601 nan 8.240 nan 0.000 0.419 105 A N 0.467 123.289 122.820 0.003 0.000 2.594 105 A HA 0.321 4.641 4.320 -0.000 0.000 0.287 105 A C 1.675 179.261 177.584 0.004 0.000 1.227 105 A CA -0.292 51.748 52.037 0.004 0.000 0.952 105 A CB 0.175 19.178 19.000 0.006 0.000 1.161 105 A HN 0.262 nan 8.150 nan 0.000 0.524 106 E N -0.170 120.032 120.200 0.003 0.000 1.999 106 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 106 E C 1.691 178.292 176.600 0.002 0.000 0.995 106 E CA 2.046 58.448 56.400 0.002 0.000 0.825 106 E CB -0.487 29.214 29.700 0.002 0.000 0.777 106 E HN 0.436 nan 8.360 nan 0.000 0.459 107 T N 0.141 114.696 114.554 0.001 0.000 2.975 107 T HA 0.111 4.460 4.350 -0.000 0.000 0.261 107 T C 1.434 176.134 174.700 0.001 0.000 0.984 107 T CA -0.277 61.823 62.100 0.001 0.000 0.911 107 T CB 0.140 69.009 68.868 0.001 0.000 1.127 107 T HN -0.084 nan 8.240 nan 0.000 0.514 108 L N 1.499 122.722 121.223 0.001 0.000 1.925 108 L HA 0.210 4.550 4.340 -0.000 0.000 0.215 108 L C 1.007 177.878 176.870 0.001 0.000 1.082 108 L CA 2.006 56.847 54.840 0.001 0.000 0.764 108 L CB -0.829 41.231 42.059 0.001 0.000 0.887 108 L HN 0.317 nan 8.230 nan 0.000 0.432 109 D N -1.594 118.807 120.400 0.002 0.000 2.541 109 D HA 0.527 5.167 4.640 -0.000 0.000 0.276 109 D C -0.636 175.666 176.300 0.003 0.000 1.190 109 D CA 0.024 54.026 54.000 0.003 0.000 1.095 109 D CB 1.548 42.351 40.800 0.004 0.000 1.173 109 D HN 0.311 nan 8.370 nan 0.000 0.604 110 A N -0.571 122.252 122.820 0.005 0.000 2.455 110 A HA 0.422 4.741 4.320 -0.000 0.000 0.300 110 A C 0.180 177.769 177.584 0.009 0.000 1.040 110 A CA -0.391 51.650 52.037 0.006 0.000 0.697 110 A CB 1.816 20.818 19.000 0.004 0.000 1.265 110 A HN 0.393 nan 8.150 nan 0.000 0.407 111 T N 0.318 114.877 114.554 0.009 0.000 3.039 111 T HA -0.009 4.340 4.350 -0.000 0.000 0.250 111 T C 1.748 176.455 174.700 0.012 0.000 1.052 111 T CA 1.390 63.497 62.100 0.012 0.000 1.125 111 T CB -0.295 68.580 68.868 0.011 0.000 0.908 111 T HN 0.657 nan 8.240 nan 0.000 0.473 112 R N 0.191 120.696 120.500 0.008 0.000 2.211 112 R HA -0.021 4.318 4.340 -0.000 0.000 0.240 112 R C 2.163 178.467 176.300 0.005 0.000 1.144 112 R CA 1.518 57.621 56.100 0.006 0.000 0.992 112 R CB 0.063 30.365 30.300 0.003 0.000 0.869 112 R HN 0.369 nan 8.270 nan 0.000 0.462 113 R N -1.496 119.009 120.500 0.007 0.000 2.195 113 R HA 0.115 4.454 4.340 -0.000 0.000 0.197 113 R C 2.110 178.419 176.300 0.014 0.000 0.990 113 R CA 0.447 56.551 56.100 0.006 0.000 1.048 113 R CB 0.125 30.427 30.300 0.003 0.000 0.997 113 R HN -0.028 nan 8.270 nan 0.000 0.502 114 V N 2.161 122.087 119.914 0.021 0.000 2.214 114 V HA -0.283 3.836 4.120 -0.000 0.000 0.245 114 V C 1.323 177.444 176.094 0.044 0.000 1.047 114 V CA 2.353 64.673 62.300 0.034 0.000 0.998 114 V CB -0.529 31.314 31.823 0.034 0.000 0.633 114 V HN 0.201 nan 8.190 nan 0.000 0.446 115 D N -0.136 120.287 120.400 0.038 0.000 2.203 115 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 115 D C 1.843 178.162 176.300 0.032 0.000 0.997 115 D CA 1.508 55.533 54.000 0.041 0.000 0.863 115 D CB -0.366 40.451 40.800 0.029 0.000 0.928 115 D HN 0.448 nan 8.370 nan 0.000 0.458 116 D N -0.455 119.957 120.400 0.020 0.000 2.117 116 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 116 D C 2.042 178.345 176.300 0.005 0.000 0.987 116 D CA 1.328 55.332 54.000 0.006 0.000 0.829 116 D CB -0.382 40.419 40.800 0.001 0.000 0.961 116 D HN 0.161 nan 8.370 nan 0.000 0.460 117 A N -0.114 122.722 122.820 0.026 0.000 1.903 117 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 117 A C 2.351 179.966 177.584 0.052 0.000 1.191 117 A CA 2.592 54.655 52.037 0.044 0.000 0.638 117 A CB -1.196 17.853 19.000 0.081 0.000 0.823 117 A HN 0.274 nan 8.150 nan 0.000 0.451 118 T N -0.198 114.393 114.554 0.063 0.000 2.595 118 T HA -0.165 4.184 4.350 -0.000 0.000 0.264 118 T C 1.902 176.560 174.700 -0.071 0.000 1.058 118 T CA 1.960 64.070 62.100 0.016 0.000 1.166 118 T CB -0.789 68.116 68.868 0.062 0.000 0.863 118 T HN 0.207 nan 8.240 nan 0.000 0.415 119 V N 2.080 121.967 119.914 -0.044 0.000 2.257 119 V HA -0.336 3.784 4.120 -0.000 0.000 0.257 119 V C 2.829 178.877 176.094 -0.077 0.000 1.077 119 V CA 2.178 64.445 62.300 -0.056 0.000 1.063 119 V CB -1.378 30.425 31.823 -0.033 0.000 0.664 119 V HN 0.616 nan 8.190 nan 0.000 0.450 120 A N -0.626 122.148 122.820 -0.076 0.000 1.930 120 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 120 A C 2.063 179.565 177.584 -0.137 0.000 1.175 120 A CA 1.707 53.682 52.037 -0.105 0.000 0.627 120 A CB -0.447 18.482 19.000 -0.117 0.000 0.815 120 A HN 0.544 nan 8.150 nan 0.000 0.443 121 I N -0.387 120.112 120.570 -0.117 0.000 2.032 121 I HA -0.335 3.835 4.170 -0.000 0.000 0.228 121 I C 2.679 178.723 176.117 -0.123 0.000 1.030 121 I CA 1.921 63.189 61.300 -0.054 0.000 1.318 121 I CB -0.536 37.491 38.000 0.046 0.000 1.049 121 I HN 0.434 nan 8.210 nan 0.000 0.387 122 R N 0.870 121.198 120.500 -0.287 0.000 2.204 122 R HA -0.246 4.094 4.340 -0.000 0.000 0.253 122 R C 2.121 178.365 176.300 -0.093 0.000 1.172 122 R CA 2.430 58.386 56.100 -0.239 0.000 0.994 122 R CB -0.482 29.662 30.300 -0.260 0.000 0.874 122 R HN 0.345 nan 8.270 nan 0.000 0.462 123 S N -0.529 115.121 115.700 -0.083 0.000 2.371 123 S HA 0.131 4.601 4.470 -0.000 0.000 0.221 123 S C 1.753 176.332 174.600 -0.034 0.000 1.036 123 S CA 0.684 58.853 58.200 -0.052 0.000 0.965 123 S CB 0.027 63.192 63.200 -0.059 0.000 0.845 123 S HN 0.591 nan 8.310 nan 0.000 0.475 124 A N 1.003 123.793 122.820 -0.051 0.000 2.167 124 A HA 0.197 4.517 4.320 -0.000 0.000 0.214 124 A C 1.768 179.377 177.584 0.041 0.000 1.151 124 A CA 0.324 52.341 52.037 -0.033 0.000 0.735 124 A CB -0.538 18.402 19.000 -0.100 0.000 0.802 124 A HN 0.546 nan 8.150 nan 0.000 0.467 125 I N -0.234 120.370 120.570 0.056 0.000 2.060 125 I HA -0.277 3.893 4.170 -0.000 0.000 0.233 125 I C 2.557 178.727 176.117 0.088 0.000 1.054 125 I CA 1.628 62.999 61.300 0.118 0.000 1.318 125 I CB -0.602 37.463 38.000 0.108 0.000 1.054 125 I HN 0.457 nan 8.210 nan 0.000 0.395 126 N N 1.420 120.150 118.700 0.051 0.000 2.104 126 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 126 N C 1.515 177.047 175.510 0.036 0.000 1.024 126 N CA 1.621 54.695 53.050 0.039 0.000 0.853 126 N CB -0.252 38.249 38.487 0.022 0.000 1.008 126 N HN 0.369 nan 8.380 nan 0.000 0.424 127 N N 1.571 120.288 118.700 0.029 0.000 2.096 127 N HA -0.224 4.515 4.740 -0.000 0.000 0.195 127 N C 2.005 177.537 175.510 0.038 0.000 1.017 127 N CA 0.875 53.941 53.050 0.025 0.000 0.870 127 N CB -0.600 37.897 38.487 0.018 0.000 1.024 127 N HN 0.358 nan 8.380 nan 0.000 0.434 128 L N 1.217 122.474 121.223 0.057 0.000 1.961 128 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 128 L C 2.331 179.235 176.870 0.056 0.000 1.072 128 L CA 1.008 55.892 54.840 0.073 0.000 0.749 128 L CB -0.386 41.742 42.059 0.116 0.000 0.889 128 L HN 0.028 nan 8.230 nan 0.000 0.432 129 I N -0.802 119.803 120.570 0.058 0.000 2.161 129 I HA -0.444 3.726 4.170 -0.000 0.000 0.246 129 I C 2.387 178.525 176.117 0.035 0.000 1.048 129 I CA 1.905 63.233 61.300 0.046 0.000 1.314 129 I CB -0.507 37.521 38.000 0.046 0.000 1.014 129 I HN 0.163 nan 8.210 nan 0.000 0.418 130 V N 0.182 120.114 119.914 0.031 0.000 2.282 130 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 130 V C 2.493 178.599 176.094 0.021 0.000 1.057 130 V CA 2.037 64.350 62.300 0.023 0.000 1.032 130 V CB -0.645 31.190 31.823 0.020 0.000 0.645 130 V HN 0.436 nan 8.190 nan 0.000 0.447 131 E N -0.176 120.039 120.200 0.026 0.000 2.008 131 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 131 E C 2.299 178.914 176.600 0.025 0.000 0.986 131 E CA 1.140 57.556 56.400 0.025 0.000 0.807 131 E CB -0.396 29.325 29.700 0.035 0.000 0.766 131 E HN 0.489 nan 8.360 nan 0.000 0.450 132 L N 0.849 122.092 121.223 0.033 0.000 2.051 132 L HA -0.242 4.098 4.340 -0.000 0.000 0.214 132 L C 2.606 179.494 176.870 0.030 0.000 1.076 132 L CA 0.943 55.804 54.840 0.034 0.000 0.758 132 L CB -0.394 41.684 42.059 0.032 0.000 0.890 132 L HN 0.144 nan 8.230 nan 0.000 0.433 133 I N -0.733 119.853 120.570 0.026 0.000 2.208 133 I HA -0.350 3.819 4.170 -0.000 0.000 0.245 133 I C 2.709 178.832 176.117 0.011 0.000 1.097 133 I CA 1.357 62.670 61.300 0.022 0.000 1.363 133 I CB -0.217 37.795 38.000 0.019 0.000 1.051 133 I HN 0.158 nan 8.210 nan 0.000 0.413 134 R N 0.452 120.955 120.500 0.006 0.000 2.152 134 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 134 R C 1.299 177.587 176.300 -0.021 0.000 1.117 134 R CA 1.061 57.157 56.100 -0.006 0.000 0.981 134 R CB -0.228 30.069 30.300 -0.005 0.000 0.870 134 R HN 0.534 nan 8.270 nan 0.000 0.451 135 G N 0.752 109.543 108.800 -0.015 0.000 2.171 135 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.238 135 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.238 135 G C -0.033 174.833 174.900 -0.057 0.000 1.039 135 G CA 0.191 45.268 45.100 -0.038 0.000 0.759 135 G HN 0.326 nan 8.290 nan 0.000 0.501 136 T N 0.227 114.763 114.554 -0.030 0.000 2.923 136 T HA 0.383 4.733 4.350 -0.000 0.000 0.304 136 T C 1.744 176.408 174.700 -0.060 0.000 1.044 136 T CA 0.686 62.765 62.100 -0.035 0.000 1.141 136 T CB 1.037 69.902 68.868 -0.004 0.000 1.023 136 T HN 1.859 nan 8.240 nan 0.000 0.533 137 G N 3.540 112.266 108.800 -0.123 0.000 2.195 137 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.264 137 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.264 137 G C 0.159 174.845 174.900 -0.358 0.000 0.765 137 G CA 0.003 44.929 45.100 -0.290 0.000 0.974 137 G HN 0.778 nan 8.290 nan 0.000 0.444 138 S N -0.041 115.561 115.700 -0.164 0.000 2.410 138 S HA 0.552 5.021 4.470 -0.000 0.000 0.304 138 S C 0.218 174.840 174.600 0.037 0.000 1.095 138 S CA -0.698 57.575 58.200 0.121 0.000 1.089 138 S CB 0.657 63.959 63.200 0.171 0.000 0.968 138 S HN 0.393 nan 8.310 nan 0.000 0.480 139 Y N 2.091 122.567 120.300 0.292 0.000 2.370 139 Y HA 0.469 5.019 4.550 -0.000 0.000 0.377 139 Y C 1.195 177.140 175.900 0.075 0.000 1.371 139 Y CA -0.706 57.457 58.100 0.104 0.000 1.756 139 Y CB 0.569 39.030 38.460 0.002 0.000 1.693 139 Y HN 0.469 nan 8.280 nan 0.000 0.595 140 N N -0.819 117.880 118.700 -0.001 0.000 2.710 140 N HA 0.122 4.862 4.740 -0.000 0.000 0.257 140 N C 0.336 175.404 175.510 -0.736 0.000 1.327 140 N CA -0.665 52.324 53.050 -0.102 0.000 0.861 140 N CB 1.576 40.100 38.487 0.062 0.000 1.532 140 N HN 0.696 nan 8.380 nan 0.000 0.499 141 R N 0.664 120.789 120.500 -0.625 0.000 2.136 141 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 141 R C 0.949 177.046 176.300 -0.340 0.000 1.131 141 R CA 2.632 58.408 56.100 -0.540 0.000 0.937 141 R CB -0.925 29.390 30.300 0.025 0.000 0.863 141 R HN 0.416 nan 8.270 nan 0.000 0.435 142 S N 0.094 115.695 115.700 -0.166 0.000 2.462 142 S HA -0.124 4.346 4.470 -0.000 0.000 0.243 142 S C 1.789 176.328 174.600 -0.101 0.000 1.003 142 S CA 1.303 59.444 58.200 -0.098 0.000 0.970 142 S CB -0.135 63.034 63.200 -0.052 0.000 0.762 142 S HN 0.489 nan 8.310 nan 0.000 0.510 143 S N 0.471 116.085 115.700 -0.144 0.000 2.346 143 S HA 0.163 4.632 4.470 -0.000 0.000 0.204 143 S C 1.478 176.075 174.600 -0.005 0.000 1.008 143 S CA 0.279 58.470 58.200 -0.015 0.000 0.925 143 S CB -0.565 62.688 63.200 0.089 0.000 0.903 143 S HN 0.618 nan 8.310 nan 0.000 0.537 144 F N 2.155 121.817 119.950 -0.481 0.000 2.184 144 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 144 F C 1.941 177.368 175.800 -0.622 0.000 1.076 144 F CA 1.874 59.438 58.000 -0.727 0.000 1.295 144 F CB -0.094 38.290 39.000 -1.028 0.000 1.026 144 F HN 0.311 nan 8.300 nan 0.000 0.494 145 E N -0.244 119.899 120.200 -0.097 0.000 2.216 145 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 145 E C 1.829 178.293 176.600 -0.227 0.000 0.988 145 E CA 0.975 57.274 56.400 -0.169 0.000 0.834 145 E CB 0.055 29.704 29.700 -0.085 0.000 0.772 145 E HN 0.320 nan 8.360 nan 0.000 0.479 146 S N -0.215 115.389 115.700 -0.159 0.000 2.605 146 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 146 S C 1.357 175.908 174.600 -0.083 0.000 0.958 146 S CA -0.122 58.019 58.200 -0.099 0.000 0.919 146 S CB 0.493 63.661 63.200 -0.052 0.000 0.780 146 S HN 0.049 nan 8.310 nan 0.000 0.507 147 S N 1.506 117.095 115.700 -0.185 0.000 2.694 147 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 147 S C 2.211 176.539 174.600 -0.453 0.000 1.012 147 S CA 0.557 58.661 58.200 -0.160 0.000 0.896 147 S CB -0.292 62.820 63.200 -0.147 0.000 0.838 147 S HN 0.592 nan 8.310 nan 0.000 0.604 148 S N 1.186 116.152 115.700 -1.224 0.000 2.329 148 S HA 0.313 4.783 4.470 -0.000 0.000 0.215 148 S C 1.785 176.089 174.600 -0.492 0.000 1.031 148 S CA 1.104 58.422 58.200 -1.470 0.000 0.985 148 S CB -0.888 61.064 63.200 -2.079 0.000 0.917 148 S HN 0.934 nan 8.310 nan 0.000 0.441 149 G N 0.319 108.876 108.800 -0.405 0.000 2.260 149 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.179 149 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.179 149 G C -0.236 174.557 174.900 -0.179 0.000 1.002 149 G CA -0.278 44.702 45.100 -0.201 0.000 0.677 149 G HN 0.664 nan 8.290 nan 0.000 0.486 150 L N 0.879 121.945 121.223 -0.262 0.000 2.331 150 L HA 0.810 5.150 4.340 -0.000 0.000 0.278 150 L C 0.313 177.045 176.870 -0.230 0.000 1.106 150 L CA -1.263 53.429 54.840 -0.245 0.000 0.824 150 L CB 1.073 42.948 42.059 -0.307 0.000 1.142 150 L HN 0.007 nan 8.230 nan 0.000 0.443 151 V N 1.844 121.670 119.914 -0.146 0.000 2.715 151 V HA 0.434 4.553 4.120 -0.000 0.000 0.310 151 V C -0.570 175.543 176.094 0.032 0.000 1.054 151 V CA -0.719 61.547 62.300 -0.056 0.000 0.928 151 V CB 1.992 33.796 31.823 -0.032 0.000 1.007 151 V HN 0.930 nan 8.190 nan 0.000 0.437 152 W N 3.662 124.865 121.300 -0.161 0.000 2.551 152 W HA 0.660 5.320 4.660 -0.000 0.000 0.330 152 W C -0.607 175.880 176.519 -0.054 0.000 1.063 152 W CA -0.518 56.760 57.345 -0.112 0.000 1.222 152 W CB 2.052 31.451 29.460 -0.101 0.000 1.349 152 W HN 0.726 nan 8.180 nan 0.000 0.536 153 T N 1.935 116.314 114.554 -0.291 0.000 2.928 153 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 153 T C -0.656 173.651 174.700 -0.654 0.000 1.000 153 T CA -0.517 61.363 62.100 -0.368 0.000 0.989 153 T CB 1.696 70.457 68.868 -0.177 0.000 1.005 153 T HN 0.214 nan 8.240 nan 0.000 0.442 154 S N 0.000 115.361 115.700 -0.566 0.000 2.498 154 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 154 S CA 0.000 57.901 58.200 -0.499 0.000 1.107 154 S CB 0.000 62.958 63.200 -0.403 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517