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 2plu_1_A DATA FIRST_RESID 14 DATA SEQUENCE LYFQGNPVVY FDISIGQTPA GRITMELFAD KVPITAENFR ALCTGEKGMG DATA SEQUENCE QSGKPLCYTG SFFHRIIPQF MIQGGDFTRG DGTGGESIYG XKFRDENFVY DATA SEQUENCE THDAPFLLSM ANAGPNTNGS QFFITTVPCP WLDGKHVVFG KVLEGMEVVK DATA SEQUENCE SIEKCGSQNG KPTKSVCITA SGV 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.660 176.870 -0.350 0.000 1.165 14 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 14 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 15 Y N 3.725 124.076 120.300 0.086 0.000 2.536 15 Y HA 0.731 5.283 4.550 0.003 0.000 0.347 15 Y C -1.161 174.846 175.900 0.178 0.000 1.000 15 Y CA -0.499 57.667 58.100 0.109 0.000 1.051 15 Y CB 2.316 40.817 38.460 0.067 0.000 1.259 15 Y HN 0.511 nan 8.280 nan 0.000 0.468 16 F N 2.593 122.644 119.950 0.169 0.000 2.562 16 F HA 0.326 4.855 4.527 0.003 0.000 0.319 16 F C -0.206 175.662 175.800 0.114 0.000 1.154 16 F CA -0.955 57.107 58.000 0.103 0.000 0.931 16 F CB 1.288 40.319 39.000 0.051 0.000 1.198 16 F HN 0.725 nan 8.300 nan 0.000 0.444 17 Q N 4.383 123.872 119.800 -0.518 0.000 2.461 17 Q HA -0.240 4.102 4.340 0.003 0.000 0.273 17 Q C 1.095 177.041 176.000 -0.090 0.000 1.163 17 Q CA 1.150 56.726 55.803 -0.378 0.000 0.929 17 Q CB -1.753 26.677 28.738 -0.512 0.000 1.334 17 Q HN 1.535 nan 8.270 nan 0.000 0.499 18 G N -1.200 107.602 108.800 0.003 0.000 2.176 18 G HA2 -0.267 3.695 3.960 0.003 0.000 0.253 18 G HA3 -0.267 3.695 3.960 0.003 0.000 0.253 18 G C -0.051 174.959 174.900 0.183 0.000 0.979 18 G CA 0.184 45.305 45.100 0.035 0.000 0.641 18 G HN 0.334 nan 8.290 nan 0.000 0.530 19 N N 1.305 120.176 118.700 0.285 0.000 2.430 19 N HA 0.574 5.316 4.740 0.003 0.000 0.298 19 N C -2.692 173.033 175.510 0.358 0.000 1.130 19 N CA -1.535 51.717 53.050 0.336 0.000 0.894 19 N CB 2.152 40.808 38.487 0.282 0.000 1.209 19 N HN 0.055 nan 8.380 nan 0.000 0.503 20 P HA 0.103 nan 4.420 nan 0.000 0.271 20 P C -0.542 176.710 177.300 -0.080 0.000 1.218 20 P CA -0.138 62.874 63.100 -0.146 0.000 0.780 20 P CB 0.780 32.430 31.700 -0.082 0.000 0.901 21 V N 3.543 123.364 119.914 -0.156 0.000 2.513 21 V HA 0.484 4.606 4.120 0.003 0.000 0.299 21 V C 0.677 176.726 176.094 -0.074 0.000 1.035 21 V CA -0.592 61.659 62.300 -0.082 0.000 0.889 21 V CB 1.787 33.581 31.823 -0.050 0.000 0.988 21 V HN 0.515 nan 8.190 nan 0.000 0.440 22 V N 2.573 122.451 119.914 -0.059 0.000 3.158 22 V HA 0.870 4.992 4.120 0.003 0.000 0.311 22 V C -1.215 174.854 176.094 -0.042 0.000 1.181 22 V CA -0.936 61.329 62.300 -0.058 0.000 1.054 22 V CB 2.024 33.789 31.823 -0.096 0.000 1.085 22 V HN 0.955 nan 8.190 nan 0.000 0.446 23 Y N -0.666 119.543 120.300 -0.153 0.000 2.562 23 Y HA 0.896 5.449 4.550 0.004 0.000 0.345 23 Y C -1.990 173.888 175.900 -0.038 0.000 1.045 23 Y CA -1.769 56.248 58.100 -0.139 0.000 1.028 23 Y CB 1.852 40.283 38.460 -0.049 0.000 1.297 23 Y HN 0.535 nan 8.280 nan 0.000 0.463 24 F N 1.969 122.000 119.950 0.135 0.000 2.482 24 F HA 0.425 4.954 4.527 0.003 0.000 0.331 24 F C -0.480 175.475 175.800 0.259 0.000 1.115 24 F CA -1.534 56.539 58.000 0.122 0.000 0.955 24 F CB 1.625 40.725 39.000 0.167 0.000 1.136 24 F HN 0.522 nan 8.300 nan 0.000 0.452 25 D N 3.562 124.236 120.400 0.457 0.000 2.210 25 D HA 0.438 5.080 4.640 0.003 0.000 0.249 25 D C -0.201 176.235 176.300 0.226 0.000 1.062 25 D CA 0.046 54.223 54.000 0.296 0.000 0.891 25 D CB 1.949 42.895 40.800 0.243 0.000 1.186 25 D HN 0.098 nan 8.370 nan 0.000 0.432 26 I N 1.083 121.762 120.570 0.182 0.000 2.545 26 I HA 0.251 4.424 4.170 0.003 0.000 0.292 26 I C 0.115 176.303 176.117 0.118 0.000 1.040 26 I CA -0.588 60.809 61.300 0.161 0.000 1.068 26 I CB 1.648 39.739 38.000 0.152 0.000 1.251 26 I HN 0.090 nan 8.210 nan 0.000 0.424 27 S N 6.054 121.827 115.700 0.121 0.000 2.568 27 S HA 0.732 5.204 4.470 0.003 0.000 0.302 27 S C -0.283 174.381 174.600 0.107 0.000 1.082 27 S CA -0.567 57.694 58.200 0.101 0.000 1.009 27 S CB 2.316 65.573 63.200 0.095 0.000 1.069 27 S HN 0.370 nan 8.310 nan 0.000 0.500 28 I N 2.376 122.993 120.570 0.078 0.000 2.410 28 I HA 0.507 4.679 4.170 0.003 0.000 0.286 28 I C 0.938 177.087 176.117 0.053 0.000 1.009 28 I CA -0.225 61.115 61.300 0.066 0.000 1.111 28 I CB 1.045 39.072 38.000 0.044 0.000 1.262 28 I HN 0.925 nan 8.210 nan 0.000 0.443 29 G N 5.624 114.456 108.800 0.052 0.000 2.611 29 G HA2 -0.348 3.614 3.960 0.003 0.000 0.301 29 G HA3 -0.348 3.614 3.960 0.003 0.000 0.301 29 G C 0.594 175.524 174.900 0.050 0.000 1.233 29 G CA 0.782 45.906 45.100 0.039 0.000 0.993 29 G HN 0.822 nan 8.290 nan 0.000 0.553 30 Q N -0.426 119.397 119.800 0.039 0.000 2.403 30 Q HA 0.288 4.630 4.340 0.003 0.000 0.203 30 Q C 0.405 176.429 176.000 0.040 0.000 0.932 30 Q CA 1.151 56.978 55.803 0.040 0.000 0.945 30 Q CB 0.087 28.843 28.738 0.030 0.000 1.045 30 Q HN 0.446 nan 8.270 nan 0.000 0.511 31 T N 3.621 118.199 114.554 0.040 0.000 2.758 31 T HA 0.389 4.741 4.350 0.003 0.000 0.285 31 T C -2.646 172.080 174.700 0.043 0.000 0.981 31 T CA -1.766 60.356 62.100 0.036 0.000 0.965 31 T CB 1.527 70.412 68.868 0.028 0.000 0.927 31 T HN 0.080 nan 8.240 nan 0.000 0.448 32 P HA 0.241 nan 4.420 nan 0.000 0.267 32 P C -0.069 177.255 177.300 0.040 0.000 1.205 32 P CA -0.135 62.993 63.100 0.047 0.000 0.765 32 P CB 0.534 32.258 31.700 0.040 0.000 0.828 33 A N 3.024 125.872 122.820 0.048 0.000 2.343 33 A HA 0.579 4.901 4.320 0.003 0.000 0.223 33 A C 0.982 178.587 177.584 0.034 0.000 1.214 33 A CA 0.746 52.805 52.037 0.037 0.000 0.900 33 A CB -0.610 18.413 19.000 0.039 0.000 0.942 33 A HN 0.731 nan 8.150 nan 0.000 0.507 34 G N -0.734 108.093 108.800 0.045 0.000 2.466 34 G HA2 0.027 3.989 3.960 0.003 0.000 0.316 34 G HA3 0.027 3.989 3.960 0.003 0.000 0.316 34 G C -0.445 174.495 174.900 0.068 0.000 1.270 34 G CA -0.299 44.824 45.100 0.038 0.000 0.982 34 G HN 0.715 nan 8.290 nan 0.000 0.506 35 R N -0.615 119.916 120.500 0.050 0.000 2.589 35 R HA 0.739 5.081 4.340 0.003 0.000 0.293 35 R C -0.427 175.912 176.300 0.064 0.000 0.963 35 R CA -0.920 55.231 56.100 0.087 0.000 0.905 35 R CB 0.832 31.156 30.300 0.039 0.000 1.144 35 R HN 0.518 nan 8.270 nan 0.000 0.459 36 I N 3.461 124.103 120.570 0.121 0.000 2.362 36 I HA 0.242 4.414 4.170 0.003 0.000 0.289 36 I C 0.115 176.237 176.117 0.008 0.000 0.994 36 I CA -0.671 60.657 61.300 0.047 0.000 1.158 36 I CB 2.029 40.091 38.000 0.103 0.000 1.315 36 I HN 0.675 nan 8.210 nan 0.000 0.451 37 T N 4.075 118.591 114.554 -0.063 0.000 2.855 37 T HA 0.804 5.157 4.350 0.003 0.000 0.281 37 T C -0.549 174.049 174.700 -0.169 0.000 1.007 37 T CA -0.775 61.273 62.100 -0.087 0.000 1.009 37 T CB 1.600 70.417 68.868 -0.085 0.000 0.983 37 T HN 0.462 nan 8.240 nan 0.000 0.455 38 M N 2.220 121.705 119.600 -0.191 0.000 2.457 38 M HA 0.425 4.907 4.480 0.003 0.000 0.300 38 M C -0.486 175.681 176.300 -0.222 0.000 1.141 38 M CA -0.658 54.490 55.300 -0.253 0.000 0.901 38 M CB 2.768 35.172 32.600 -0.327 0.000 1.687 38 M HN 0.823 nan 8.290 nan 0.000 0.449 39 E N 3.676 123.726 120.200 -0.249 0.000 2.227 39 E HA 0.539 4.891 4.350 0.003 0.000 0.282 39 E C -1.726 174.667 176.600 -0.344 0.000 1.015 39 E CA -0.477 55.830 56.400 -0.156 0.000 0.823 39 E CB 0.985 30.705 29.700 0.032 0.000 1.081 39 E HN 0.637 nan 8.360 nan 0.000 0.396 40 L N 4.423 125.532 121.223 -0.189 0.000 2.307 40 L HA 0.336 4.678 4.340 0.003 0.000 0.284 40 L C -0.418 176.441 176.870 -0.019 0.000 1.023 40 L CA -1.012 53.696 54.840 -0.220 0.000 0.810 40 L CB 0.856 42.914 42.059 -0.001 0.000 1.231 40 L HN 0.629 nan 8.230 nan 0.000 0.423 41 F N 2.113 122.101 119.950 0.063 0.000 2.651 41 F HA 0.174 4.703 4.527 0.003 0.000 0.369 41 F C 1.532 177.426 175.800 0.156 0.000 1.187 41 F CA -0.531 57.528 58.000 0.098 0.000 1.335 41 F CB -0.907 38.143 39.000 0.083 0.000 1.707 41 F HN 0.608 nan 8.300 nan 0.000 0.637 42 A N 0.501 123.494 122.820 0.287 0.000 1.978 42 A HA -0.238 4.084 4.320 0.003 0.000 0.220 42 A C 2.112 179.809 177.584 0.188 0.000 1.170 42 A CA 1.861 54.026 52.037 0.215 0.000 0.636 42 A CB -0.510 18.603 19.000 0.188 0.000 0.810 42 A HN 0.509 nan 8.150 nan 0.000 0.448 43 D N -0.313 120.205 120.400 0.196 0.000 2.144 43 D HA -0.151 4.492 4.640 0.003 0.000 0.199 43 D C 1.392 177.765 176.300 0.122 0.000 0.984 43 D CA 1.471 55.552 54.000 0.135 0.000 0.834 43 D CB -0.196 40.671 40.800 0.112 0.000 0.955 43 D HN 0.326 nan 8.370 nan 0.000 0.465 44 K N -0.354 120.154 120.400 0.180 0.000 2.391 44 K HA 0.233 4.555 4.320 0.003 0.000 0.197 44 K C 0.319 177.006 176.600 0.146 0.000 1.087 44 K CA 0.157 56.520 56.287 0.127 0.000 1.012 44 K CB 2.014 34.561 32.500 0.079 0.000 0.925 44 K HN 0.156 nan 8.250 nan 0.000 0.547 45 V N 2.803 122.859 119.914 0.236 0.000 2.562 45 V HA 0.139 4.261 4.120 0.003 0.000 0.274 45 V C -2.014 174.190 176.094 0.185 0.000 1.075 45 V CA -1.002 61.434 62.300 0.227 0.000 1.204 45 V CB 1.097 33.142 31.823 0.369 0.000 1.478 45 V HN -0.093 nan 8.190 nan 0.000 0.622 46 P HA -0.093 nan 4.420 nan 0.000 0.216 46 P C 1.679 179.026 177.300 0.078 0.000 1.153 46 P CA 1.301 64.463 63.100 0.104 0.000 0.848 46 P CB 0.725 32.468 31.700 0.070 0.000 0.787 47 I N -0.217 120.379 120.570 0.043 0.000 2.179 47 I HA -0.195 3.977 4.170 0.003 0.000 0.242 47 I C 2.347 178.460 176.117 -0.007 0.000 1.088 47 I CA 1.838 63.126 61.300 -0.021 0.000 1.357 47 I CB -1.209 36.718 38.000 -0.121 0.000 1.051 47 I HN -0.021 nan 8.210 nan 0.000 0.409 48 T N 0.569 115.174 114.554 0.086 0.000 2.812 48 T HA -0.049 4.303 4.350 0.003 0.000 0.264 48 T C 2.091 176.758 174.700 -0.055 0.000 1.042 48 T CA 1.194 63.349 62.100 0.092 0.000 1.140 48 T CB -0.322 68.627 68.868 0.135 0.000 0.870 48 T HN 0.432 nan 8.240 nan 0.000 0.445 49 A N 1.695 124.561 122.820 0.077 0.000 1.908 49 A HA -0.169 4.154 4.320 0.003 0.000 0.218 49 A C 2.229 179.886 177.584 0.121 0.000 1.181 49 A CA 2.078 54.206 52.037 0.152 0.000 0.627 49 A CB -0.602 18.514 19.000 0.193 0.000 0.818 49 A HN 0.465 nan 8.150 nan 0.000 0.445 50 E N 0.463 120.707 120.200 0.073 0.000 2.106 50 E HA -0.181 4.171 4.350 0.003 0.000 0.192 50 E C 1.807 178.379 176.600 -0.047 0.000 0.984 50 E CA 1.553 57.974 56.400 0.035 0.000 0.806 50 E CB -0.459 29.270 29.700 0.048 0.000 0.750 50 E HN 0.612 nan 8.360 nan 0.000 0.458 51 N N -0.639 117.999 118.700 -0.104 0.000 2.036 51 N HA -0.206 4.536 4.740 0.003 0.000 0.195 51 N C 1.650 177.117 175.510 -0.071 0.000 1.037 51 N CA 1.737 54.652 53.050 -0.225 0.000 0.855 51 N CB -0.589 37.751 38.487 -0.246 0.000 1.033 51 N HN 0.265 nan 8.380 nan 0.000 0.423 52 F N 1.239 121.125 119.950 -0.108 0.000 2.102 52 F HA -0.027 4.502 4.527 0.003 0.000 0.298 52 F C 2.638 178.450 175.800 0.019 0.000 1.105 52 F CA 1.348 59.363 58.000 0.024 0.000 1.239 52 F CB -0.337 38.686 39.000 0.039 0.000 0.991 52 F HN 0.018 nan 8.300 nan 0.000 0.474 53 R N 0.331 120.927 120.500 0.161 0.000 2.080 53 R HA -0.215 4.127 4.340 0.003 0.000 0.236 53 R C 2.313 178.550 176.300 -0.104 0.000 1.137 53 R CA 1.602 57.723 56.100 0.034 0.000 0.943 53 R CB -0.783 29.542 30.300 0.040 0.000 0.846 53 R HN 0.382 nan 8.270 nan 0.000 0.431 54 A N 0.764 123.503 122.820 -0.136 0.000 1.969 54 A HA -0.093 4.229 4.320 0.003 0.000 0.218 54 A C 2.194 179.604 177.584 -0.290 0.000 1.169 54 A CA 1.041 52.961 52.037 -0.195 0.000 0.635 54 A CB -0.367 18.510 19.000 -0.204 0.000 0.810 54 A HN 0.344 nan 8.150 nan 0.000 0.445 55 L N -1.098 119.892 121.223 -0.389 0.000 2.217 55 L HA -0.174 4.168 4.340 0.003 0.000 0.211 55 L C 2.552 179.079 176.870 -0.571 0.000 1.107 55 L CA 0.656 55.104 54.840 -0.654 0.000 0.783 55 L CB -0.572 40.867 42.059 -1.034 0.000 0.919 55 L HN 0.468 nan 8.230 nan 0.000 0.442 56 C N -0.333 118.770 119.300 -0.329 0.000 2.453 56 C HA -0.159 4.303 4.460 0.003 0.000 0.277 56 C C 3.112 177.981 174.990 -0.202 0.000 1.262 56 C CA 1.608 60.536 59.018 -0.151 0.000 1.718 56 C CB -0.960 26.666 27.740 -0.190 0.000 2.031 56 C HN 0.659 nan 8.230 nan 0.000 0.480 57 T N -1.985 112.447 114.554 -0.203 0.000 2.904 57 T HA 0.175 4.527 4.350 0.003 0.000 0.267 57 T C 1.660 176.252 174.700 -0.180 0.000 1.059 57 T CA 1.728 63.728 62.100 -0.167 0.000 1.137 57 T CB -0.542 68.250 68.868 -0.127 0.000 0.879 57 T HN 1.077 nan 8.240 nan 0.000 0.467 58 G N 2.189 110.846 108.800 -0.239 0.000 2.148 58 G HA2 -0.352 3.610 3.960 0.003 0.000 0.254 58 G HA3 -0.352 3.610 3.960 0.003 0.000 0.254 58 G C 0.666 175.448 174.900 -0.196 0.000 0.981 58 G CA 0.696 45.643 45.100 -0.256 0.000 0.670 58 G HN 0.820 nan 8.290 nan 0.000 0.528 59 E N -0.149 119.952 120.200 -0.166 0.000 2.265 59 E HA -0.110 4.242 4.350 0.003 0.000 0.196 59 E C 1.725 178.252 176.600 -0.122 0.000 0.996 59 E CA 1.028 57.353 56.400 -0.124 0.000 0.832 59 E CB -0.133 29.507 29.700 -0.100 0.000 0.756 59 E HN 0.341 nan 8.360 nan 0.000 0.491 60 K N 0.890 121.199 120.400 -0.152 0.000 2.487 60 K HA 0.119 4.441 4.320 0.003 0.000 0.192 60 K C 1.234 177.759 176.600 -0.125 0.000 1.027 60 K CA 0.764 56.968 56.287 -0.138 0.000 1.054 60 K CB 0.203 32.602 32.500 -0.167 0.000 0.824 60 K HN 0.353 nan 8.250 nan 0.000 0.510 61 G N 1.723 110.442 108.800 -0.135 0.000 2.514 61 G HA2 -0.289 3.673 3.960 0.003 0.000 0.265 61 G HA3 -0.289 3.673 3.960 0.003 0.000 0.265 61 G C -0.208 174.614 174.900 -0.130 0.000 1.150 61 G CA -0.125 44.905 45.100 -0.118 0.000 0.959 61 G HN 0.087 nan 8.290 nan 0.000 0.556 62 M N 2.081 121.626 119.600 -0.092 0.000 2.277 62 M HA 0.556 5.038 4.480 0.003 0.000 0.350 62 M C 1.079 177.348 176.300 -0.052 0.000 1.180 62 M CA 0.030 55.286 55.300 -0.074 0.000 1.103 62 M CB 0.231 32.802 32.600 -0.048 0.000 1.577 62 M HN 1.085 nan 8.290 nan 0.000 0.459 63 G N 1.210 109.996 108.800 -0.024 0.000 2.547 63 G HA2 0.302 4.264 3.960 0.003 0.000 0.291 63 G HA3 0.302 4.264 3.960 0.003 0.000 0.291 63 G C 0.412 175.325 174.900 0.022 0.000 1.211 63 G CA -0.392 44.718 45.100 0.017 0.000 0.950 63 G HN 0.804 nan 8.290 nan 0.000 0.504 64 Q N -0.328 119.489 119.800 0.029 0.000 2.248 64 Q HA -0.183 4.159 4.340 0.003 0.000 0.208 64 Q C 2.711 178.728 176.000 0.029 0.000 0.984 64 Q CA 1.701 57.520 55.803 0.026 0.000 0.875 64 Q CB -0.147 28.609 28.738 0.030 0.000 0.910 64 Q HN 0.634 nan 8.270 nan 0.000 0.433 65 S N -0.924 114.801 115.700 0.043 0.000 2.481 65 S HA 0.041 4.513 4.470 0.003 0.000 0.231 65 S C 1.599 176.220 174.600 0.035 0.000 0.996 65 S CA 0.662 58.886 58.200 0.040 0.000 0.942 65 S CB 0.063 63.296 63.200 0.054 0.000 0.768 65 S HN 0.574 nan 8.310 nan 0.000 0.520 66 G N -0.069 108.750 108.800 0.031 0.000 2.175 66 G HA2 -0.223 3.739 3.960 0.003 0.000 0.244 66 G HA3 -0.223 3.739 3.960 0.003 0.000 0.244 66 G C -0.046 174.866 174.900 0.021 0.000 0.982 66 G CA 0.259 45.370 45.100 0.019 0.000 0.641 66 G HN 0.598 nan 8.290 nan 0.000 0.527 67 K N 0.962 121.391 120.400 0.048 0.000 2.118 67 K HA 0.644 4.966 4.320 0.003 0.000 0.254 67 K C -2.464 174.126 176.600 -0.016 0.000 0.961 67 K CA -2.239 54.078 56.287 0.050 0.000 0.876 67 K CB 1.125 33.717 32.500 0.153 0.000 1.077 67 K HN 0.000 nan 8.250 nan 0.000 0.440 68 P HA 0.068 nan 4.420 nan 0.000 0.268 68 P C -0.612 176.401 177.300 -0.479 0.000 1.204 68 P CA -0.075 62.887 63.100 -0.230 0.000 0.768 68 P CB 0.383 31.943 31.700 -0.233 0.000 0.842 69 L N 3.451 124.406 121.223 -0.448 0.000 2.376 69 L HA 0.179 4.521 4.340 0.003 0.000 0.250 69 L C 0.330 176.717 176.870 -0.804 0.000 1.335 69 L CA 0.211 54.660 54.840 -0.651 0.000 1.214 69 L CB -0.647 41.219 42.059 -0.321 0.000 1.395 69 L HN 0.431 nan 8.230 nan 0.000 0.424 70 C N 0.039 118.646 119.300 -1.155 0.000 3.006 70 C HA 0.315 4.777 4.460 0.003 0.000 0.359 70 C C 0.928 175.485 174.990 -0.722 0.000 1.103 70 C CA -0.612 57.937 59.018 -0.782 0.000 1.286 70 C CB 1.249 28.715 27.740 -0.456 0.000 1.694 70 C HN 0.635 nan 8.230 nan 0.000 0.511 71 Y N 1.950 122.024 120.300 -0.376 0.000 2.457 71 Y HA 0.099 4.651 4.550 0.003 0.000 0.292 71 Y C 1.946 177.665 175.900 -0.302 0.000 1.125 71 Y CA 0.836 58.776 58.100 -0.267 0.000 1.254 71 Y CB -0.465 37.834 38.460 -0.269 0.000 1.012 71 Y HN 0.658 nan 8.280 nan 0.000 0.555 72 T N 0.527 115.002 114.554 -0.131 0.000 2.871 72 T HA 0.305 4.657 4.350 0.003 0.000 0.296 72 T C 1.270 175.863 174.700 -0.179 0.000 0.998 72 T CA 1.319 63.333 62.100 -0.144 0.000 1.162 72 T CB -0.043 68.756 68.868 -0.114 0.000 0.947 72 T HN 0.659 nan 8.240 nan 0.000 0.536 73 G N 2.872 111.544 108.800 -0.214 0.000 2.213 73 G HA2 -0.262 3.700 3.960 0.003 0.000 0.236 73 G HA3 -0.262 3.700 3.960 0.003 0.000 0.236 73 G C 0.414 174.973 174.900 -0.568 0.000 0.991 73 G CA 0.097 45.024 45.100 -0.288 0.000 0.629 73 G HN 1.127 nan 8.290 nan 0.000 0.517 74 S N -0.197 115.213 115.700 -0.483 0.000 2.669 74 S HA 0.839 5.312 4.470 0.003 0.000 0.270 74 S C -0.114 174.050 174.600 -0.727 0.000 1.225 74 S CA -0.611 57.234 58.200 -0.591 0.000 0.991 74 S CB 1.447 64.562 63.200 -0.142 0.000 0.987 74 S HN 0.503 nan 8.310 nan 0.000 0.552 75 F N -0.801 119.125 119.950 -0.040 0.000 2.556 75 F HA 0.519 5.048 4.527 0.003 0.000 0.327 75 F C -0.357 175.380 175.800 -0.105 0.000 1.059 75 F CA -1.315 56.681 58.000 -0.006 0.000 0.953 75 F CB 1.028 40.063 39.000 0.059 0.000 1.227 75 F HN 0.458 nan 8.300 nan 0.000 0.478 76 F N 2.502 122.561 119.950 0.182 0.000 2.439 76 F HA 0.121 4.650 4.527 0.004 0.000 0.356 76 F C 1.709 177.534 175.800 0.042 0.000 1.161 76 F CA -0.194 57.825 58.000 0.032 0.000 1.151 76 F CB 0.062 39.053 39.000 -0.014 0.000 1.222 76 F HN 0.517 nan 8.300 nan 0.000 0.558 77 H N 2.219 121.352 119.070 0.106 0.000 2.562 77 H HA 0.199 4.757 4.556 0.004 0.000 0.267 77 H C 0.377 175.731 175.328 0.043 0.000 0.959 77 H CA 0.030 56.121 56.048 0.073 0.000 1.204 77 H CB 0.408 30.198 29.762 0.046 0.000 1.430 77 H HN 0.462 nan 8.280 nan 0.000 0.545 78 R N 0.969 121.208 120.500 -0.436 0.000 2.502 78 R HA 0.513 4.855 4.340 0.003 0.000 0.298 78 R C -1.813 174.380 176.300 -0.177 0.000 1.018 78 R CA -0.518 55.418 56.100 -0.273 0.000 0.899 78 R CB 1.222 31.301 30.300 -0.368 0.000 1.181 78 R HN 0.127 nan 8.270 nan 0.000 0.444 79 I N 6.512 127.030 120.570 -0.087 0.000 2.497 79 I HA 0.360 4.532 4.170 0.003 0.000 0.284 79 I C -0.662 175.430 176.117 -0.041 0.000 1.060 79 I CA -0.567 60.695 61.300 -0.063 0.000 1.071 79 I CB 2.144 40.128 38.000 -0.026 0.000 1.216 79 I HN 0.502 nan 8.210 nan 0.000 0.442 80 I N 7.939 128.480 120.570 -0.048 0.000 2.420 80 I HA 0.349 4.521 4.170 0.003 0.000 0.282 80 I C -2.375 173.784 176.117 0.072 0.000 1.019 80 I CA -1.958 59.364 61.300 0.036 0.000 1.130 80 I CB 1.584 39.666 38.000 0.137 0.000 1.262 80 I HN 0.184 nan 8.210 nan 0.000 0.454 81 P HA 0.034 nan 4.420 nan 0.000 0.266 81 P C -0.479 176.879 177.300 0.097 0.000 1.195 81 P CA 0.278 63.413 63.100 0.058 0.000 0.768 81 P CB 0.374 32.095 31.700 0.036 0.000 0.838 82 Q N -0.747 119.109 119.800 0.094 0.000 2.489 82 Q HA -0.235 4.107 4.340 0.003 0.000 0.259 82 Q C -0.013 176.127 176.000 0.233 0.000 0.934 82 Q CA 0.980 56.850 55.803 0.113 0.000 1.131 82 Q CB -2.082 26.698 28.738 0.070 0.000 1.472 82 Q HN 0.537 nan 8.270 nan 0.000 0.560 83 F N -0.977 118.994 119.950 0.036 0.000 1.855 83 F HA 0.599 5.128 4.527 0.003 0.000 0.228 83 F C -0.660 175.170 175.800 0.050 0.000 1.236 83 F CA 1.089 59.138 58.000 0.081 0.000 1.308 83 F CB 0.363 39.406 39.000 0.072 0.000 1.877 83 F HN 0.055 nan 8.300 nan 0.000 0.272 84 M N 1.563 121.061 119.600 -0.171 0.000 2.895 84 M HA 0.492 4.974 4.480 0.003 0.000 0.271 84 M C -1.928 174.247 176.300 -0.207 0.000 1.174 84 M CA -0.853 54.288 55.300 -0.266 0.000 0.816 84 M CB 1.951 34.242 32.600 -0.516 0.000 1.647 84 M HN 0.244 nan 8.290 nan 0.000 0.506 85 I N -0.793 119.737 120.570 -0.066 0.000 2.509 85 I HA 0.838 5.010 4.170 0.003 0.000 0.293 85 I C -1.356 174.834 176.117 0.122 0.000 1.020 85 I CA -0.519 60.771 61.300 -0.017 0.000 1.088 85 I CB 2.079 40.015 38.000 -0.106 0.000 1.267 85 I HN 0.976 nan 8.210 nan 0.000 0.430 86 Q N 4.328 124.162 119.800 0.057 0.000 2.356 86 Q HA 0.781 5.123 4.340 0.003 0.000 0.270 86 Q C -1.068 174.702 176.000 -0.384 0.000 1.058 86 Q CA -0.637 55.074 55.803 -0.153 0.000 0.802 86 Q CB 2.459 31.040 28.738 -0.261 0.000 1.303 86 Q HN 1.085 nan 8.270 nan 0.000 0.444 87 G N 0.036 108.337 108.800 -0.831 0.000 3.058 87 G HA2 0.618 4.580 3.960 0.003 0.000 0.282 87 G HA3 0.618 4.580 3.960 0.003 0.000 0.282 87 G C 0.194 174.744 174.900 -0.583 0.000 1.248 87 G CA -0.237 44.335 45.100 -0.879 0.000 0.822 87 G HN 1.230 nan 8.290 nan 0.000 0.579 88 G N -0.754 107.898 108.800 -0.246 0.000 2.176 88 G HA2 -0.205 3.757 3.960 0.003 0.000 0.232 88 G HA3 -0.205 3.757 3.960 0.003 0.000 0.232 88 G C 0.143 175.150 174.900 0.179 0.000 0.986 88 G CA 0.670 45.959 45.100 0.315 0.000 0.643 88 G HN 0.890 nan 8.290 nan 0.000 0.522 89 D N 0.936 121.334 120.400 -0.004 0.000 2.517 89 D HA 0.432 5.074 4.640 0.003 0.000 0.220 89 D C 1.391 177.615 176.300 -0.127 0.000 1.158 89 D CA -0.899 52.989 54.000 -0.187 0.000 0.992 89 D CB -0.788 39.828 40.800 -0.305 0.000 1.058 89 D HN 0.350 nan 8.370 nan 0.000 0.516 90 F N 0.612 120.562 119.950 0.000 0.000 2.765 90 F HA 0.190 4.720 4.527 0.004 0.000 0.302 90 F C 1.690 177.466 175.800 -0.040 0.000 1.111 90 F CA 0.114 58.089 58.000 -0.042 0.000 1.359 90 F CB -0.556 38.409 39.000 -0.059 0.000 1.097 90 F HN 0.133 nan 8.300 nan 0.000 0.577 91 T N -2.452 112.015 114.554 -0.145 0.000 3.034 91 T HA 0.272 4.624 4.350 0.003 0.000 0.248 91 T C 1.617 176.296 174.700 -0.035 0.000 1.040 91 T CA 0.127 62.200 62.100 -0.044 0.000 1.107 91 T CB -0.052 68.751 68.868 -0.109 0.000 0.932 91 T HN 0.373 nan 8.240 nan 0.000 0.474 92 R N -0.106 120.348 120.500 -0.076 0.000 2.544 92 R HA 0.405 4.747 4.340 0.003 0.000 0.303 92 R C 1.629 177.897 176.300 -0.053 0.000 0.939 92 R CA 0.267 56.334 56.100 -0.056 0.000 1.102 92 R CB 0.722 30.977 30.300 -0.075 0.000 1.440 92 R HN 0.422 nan 8.270 nan 0.000 0.532 93 G N 2.710 111.475 108.800 -0.059 0.000 2.200 93 G HA2 -0.341 3.621 3.960 0.003 0.000 0.268 93 G HA3 -0.341 3.621 3.960 0.003 0.000 0.268 93 G C 0.296 175.106 174.900 -0.150 0.000 0.986 93 G CA 1.422 46.511 45.100 -0.018 0.000 0.677 93 G HN 0.575 nan 8.290 nan 0.000 0.532 94 D N -2.587 117.644 120.400 -0.282 0.000 2.525 94 D HA 0.405 5.047 4.640 0.003 0.000 0.231 94 D C 1.561 177.661 176.300 -0.332 0.000 1.216 94 D CA 0.824 54.677 54.000 -0.245 0.000 0.813 94 D CB -0.409 40.337 40.800 -0.088 0.000 1.108 94 D HN 1.438 nan 8.370 nan 0.000 0.524 95 G N 0.290 108.747 108.800 -0.572 0.000 2.176 95 G HA2 -0.312 3.650 3.960 0.003 0.000 0.232 95 G HA3 -0.312 3.650 3.960 0.003 0.000 0.232 95 G C 1.110 175.958 174.900 -0.087 0.000 0.986 95 G CA 0.735 45.689 45.100 -0.244 0.000 0.643 95 G HN 0.664 nan 8.290 nan 0.000 0.522 96 T N -1.964 112.524 114.554 -0.111 0.000 3.044 96 T HA 0.558 4.910 4.350 0.003 0.000 0.250 96 T C 1.428 176.084 174.700 -0.074 0.000 1.081 96 T CA 1.306 63.370 62.100 -0.060 0.000 1.040 96 T CB 0.928 69.770 68.868 -0.043 0.000 0.962 96 T HN 1.336 nan 8.240 nan 0.000 0.506 97 G N -0.238 108.489 108.800 -0.122 0.000 2.990 97 G HA2 0.659 4.621 3.960 0.003 0.000 0.208 97 G HA3 0.659 4.621 3.960 0.003 0.000 0.208 97 G C 0.156 174.935 174.900 -0.202 0.000 1.334 97 G CA -0.507 44.508 45.100 -0.141 0.000 1.024 97 G HN 1.119 nan 8.290 nan 0.000 0.574 98 G N -1.317 107.283 108.800 -0.333 0.000 2.619 98 G HA2 0.465 4.427 3.960 0.003 0.000 0.686 98 G HA3 0.465 4.427 3.960 0.003 0.000 0.686 98 G C -0.622 174.071 174.900 -0.346 0.000 1.256 98 G CA 0.264 45.020 45.100 -0.573 0.000 0.826 98 G HN 1.549 nan 8.290 nan 0.000 0.619 99 E N -1.262 118.734 120.200 -0.340 0.000 2.375 99 E HA 0.680 5.032 4.350 0.003 0.000 0.280 99 E C -0.015 176.663 176.600 0.129 0.000 0.972 99 E CA -0.404 55.987 56.400 -0.015 0.000 0.782 99 E CB 1.283 31.004 29.700 0.035 0.000 1.229 99 E HN 1.525 nan 8.360 nan 0.000 0.439 100 S N 1.683 117.483 115.700 0.167 0.000 2.669 100 S HA 0.255 4.727 4.470 0.003 0.000 0.270 100 S C 1.481 176.045 174.600 -0.061 0.000 1.225 100 S CA -0.373 57.915 58.200 0.147 0.000 0.991 100 S CB 0.396 63.841 63.200 0.409 0.000 0.987 100 S HN 0.834 nan 8.310 nan 0.000 0.552 101 I N -1.853 118.507 120.570 -0.350 0.000 2.756 101 I HA -0.024 4.148 4.170 0.003 0.000 0.262 101 I C 0.856 176.695 176.117 -0.463 0.000 1.225 101 I CA 0.969 61.992 61.300 -0.462 0.000 1.472 101 I CB -0.597 37.044 38.000 -0.597 0.000 1.094 101 I HN 0.610 nan 8.210 nan 0.000 0.454 102 Y N 2.621 122.888 120.300 -0.057 0.000 2.490 102 Y HA 0.509 5.061 4.550 0.003 0.000 0.281 102 Y C 1.615 177.527 175.900 0.022 0.000 1.174 102 Y CA -0.112 57.966 58.100 -0.037 0.000 1.295 102 Y CB -0.836 37.584 38.460 -0.065 0.000 1.062 102 Y HN 0.388 nan 8.280 nan 0.000 0.522 106 F N -0.895 119.112 119.950 0.094 0.000 2.620 106 F HA 0.675 5.204 4.527 0.003 0.000 0.320 106 F C 0.154 175.965 175.800 0.019 0.000 1.069 106 F CA -1.330 56.699 58.000 0.048 0.000 0.953 106 F CB 1.162 40.194 39.000 0.053 0.000 1.322 106 F HN 0.613 nan 8.300 nan 0.000 0.479 107 R N 1.148 121.729 120.500 0.135 0.000 2.679 107 R HA 0.039 4.381 4.340 0.003 0.000 0.268 107 R C -0.785 175.500 176.300 -0.025 0.000 1.044 107 R CA -0.153 55.965 56.100 0.030 0.000 1.105 107 R CB 0.130 30.459 30.300 0.047 0.000 0.989 107 R HN 0.666 nan 8.270 nan 0.000 0.447 108 D N 3.759 124.111 120.400 -0.080 0.000 2.349 108 D HA -0.073 4.569 4.640 0.003 0.000 0.266 108 D C 1.071 177.247 176.300 -0.207 0.000 1.293 108 D CA 0.455 54.349 54.000 -0.177 0.000 0.926 108 D CB 0.846 41.542 40.800 -0.173 0.000 1.090 108 D HN 0.619 nan 8.370 nan 0.000 0.502 109 E N 2.457 122.572 120.200 -0.142 0.000 2.152 109 E HA -0.197 4.155 4.350 0.003 0.000 0.192 109 E C 0.131 176.626 176.600 -0.175 0.000 0.983 109 E CA 0.553 56.897 56.400 -0.094 0.000 0.818 109 E CB 0.078 29.776 29.700 -0.004 0.000 0.758 109 E HN 0.495 nan 8.360 nan 0.000 0.467 110 N N -1.443 117.058 118.700 -0.333 0.000 3.355 110 N HA 0.163 4.905 4.740 0.003 0.000 0.238 110 N C -1.528 173.614 175.510 -0.613 0.000 1.466 110 N CA -0.823 52.019 53.050 -0.347 0.000 0.882 110 N CB 0.077 38.485 38.487 -0.132 0.000 1.406 110 N HN -0.013 nan 8.380 nan 0.000 0.500 111 F N 0.107 120.083 119.950 0.042 0.000 2.818 111 F HA 0.424 4.953 4.527 0.002 0.000 0.369 111 F C 1.054 176.851 175.800 -0.005 0.000 1.327 111 F CA -0.756 57.278 58.000 0.056 0.000 1.211 111 F CB 0.499 39.543 39.000 0.074 0.000 1.036 111 F HN 0.348 nan 8.300 nan 0.000 0.510 112 V N -0.580 119.334 119.914 0.000 0.000 2.332 112 V HA -0.254 3.869 4.120 0.003 0.000 0.248 112 V C 0.514 176.436 176.094 -0.288 0.000 1.055 112 V CA 1.639 63.809 62.300 -0.217 0.000 1.038 112 V CB -0.532 31.033 31.823 -0.430 0.000 0.651 112 V HN 0.216 nan 8.190 nan 0.000 0.450 113 Y N 0.390 120.727 120.300 0.062 0.000 2.352 113 Y HA 0.500 5.052 4.550 0.003 0.000 0.326 113 Y C 0.746 176.656 175.900 0.016 0.000 1.166 113 Y CA -0.982 57.127 58.100 0.014 0.000 1.182 113 Y CB 1.030 39.492 38.460 0.004 0.000 1.216 113 Y HN 0.112 nan 8.280 nan 0.000 0.474 114 T N -2.455 112.201 114.554 0.170 0.000 2.948 114 T HA 0.327 4.679 4.350 0.003 0.000 0.285 114 T C -0.544 174.152 174.700 -0.007 0.000 1.019 114 T CA -0.956 61.201 62.100 0.095 0.000 1.013 114 T CB 0.676 69.614 68.868 0.118 0.000 1.117 114 T HN 0.584 nan 8.240 nan 0.000 0.533 115 H N 1.057 120.157 119.070 0.049 0.000 2.768 115 H HA 0.228 4.785 4.556 0.003 0.000 0.219 115 H C 0.567 175.872 175.328 -0.039 0.000 1.898 115 H CA -0.390 55.653 56.048 -0.008 0.000 1.313 115 H CB -0.382 29.338 29.762 -0.069 0.000 1.701 115 H HN 0.679 nan 8.280 nan 0.000 0.534 116 D N -0.610 119.829 120.400 0.064 0.000 2.339 116 D HA 0.171 4.813 4.640 0.003 0.000 0.217 116 D C 0.632 176.949 176.300 0.029 0.000 1.050 116 D CA -0.019 54.008 54.000 0.045 0.000 0.856 116 D CB 0.461 41.291 40.800 0.050 0.000 0.922 116 D HN 0.338 nan 8.370 nan 0.000 0.518 117 A N 0.200 123.032 122.820 0.019 0.000 2.587 117 A HA 0.650 4.972 4.320 0.003 0.000 0.293 117 A C -2.916 174.643 177.584 -0.042 0.000 1.087 117 A CA -1.525 50.515 52.037 0.005 0.000 0.692 117 A CB 1.387 20.406 19.000 0.032 0.000 1.291 117 A HN -0.079 nan 8.150 nan 0.000 0.407 118 P HA 0.453 nan 4.420 nan 0.000 0.272 118 P C -0.414 176.718 177.300 -0.281 0.000 1.230 118 P CA 0.448 63.317 63.100 -0.385 0.000 0.788 118 P CB -0.024 31.234 31.700 -0.737 0.000 0.949 119 F N -3.885 116.062 119.950 -0.005 0.000 2.926 119 F HA -0.200 4.329 4.527 0.003 0.000 0.288 119 F C 0.253 175.987 175.800 -0.110 0.000 0.756 119 F CA 0.192 58.162 58.000 -0.049 0.000 1.292 119 F CB -2.523 36.446 39.000 -0.053 0.000 1.482 119 F HN 0.132 nan 8.300 nan 0.000 0.400 120 L N 1.080 122.289 121.223 -0.023 0.000 2.350 120 L HA 0.474 4.816 4.340 0.003 0.000 0.275 120 L C 0.566 177.257 176.870 -0.299 0.000 1.099 120 L CA -0.668 54.078 54.840 -0.157 0.000 0.808 120 L CB 1.078 43.059 42.059 -0.129 0.000 1.149 120 L HN 0.028 nan 8.230 nan 0.000 0.442 121 L N 2.241 123.114 121.223 -0.582 0.000 2.276 121 L HA 0.415 4.757 4.340 0.003 0.000 0.286 121 L C 0.130 176.407 176.870 -0.989 0.000 1.061 121 L CA 0.273 54.575 54.840 -0.896 0.000 0.807 121 L CB 1.557 42.678 42.059 -1.563 0.000 1.177 121 L HN 0.596 nan 8.230 nan 0.000 0.429 122 S N 3.536 118.779 115.700 -0.762 0.000 2.588 122 S HA 0.628 5.100 4.470 0.003 0.000 0.275 122 S C -0.670 173.897 174.600 -0.055 0.000 1.130 122 S CA -0.865 57.074 58.200 -0.434 0.000 0.855 122 S CB 1.449 64.286 63.200 -0.604 0.000 1.116 122 S HN 0.377 nan 8.310 nan 0.000 0.472 123 M N 3.265 123.110 119.600 0.409 0.000 2.162 123 M HA 0.391 4.873 4.480 0.003 0.000 0.356 123 M C 0.558 177.312 176.300 0.757 0.000 1.303 123 M CA -0.363 55.238 55.300 0.501 0.000 1.116 123 M CB 0.236 33.026 32.600 0.318 0.000 1.632 123 M HN 0.796 nan 8.290 nan 0.000 0.469 124 A N 4.866 128.117 122.820 0.719 0.000 2.425 124 A HA 0.505 4.827 4.320 0.003 0.000 0.242 124 A C 0.265 178.107 177.584 0.430 0.000 1.077 124 A CA -0.172 52.245 52.037 0.633 0.000 0.781 124 A CB 0.027 19.272 19.000 0.407 0.000 1.020 124 A HN 0.982 nan 8.150 nan 0.000 0.494 125 N N -1.825 117.096 118.700 0.368 0.000 3.106 125 N HA 0.570 5.312 4.740 0.003 0.000 0.253 125 N C -0.811 174.774 175.510 0.124 0.000 1.506 125 N CA -0.090 53.057 53.050 0.160 0.000 0.876 125 N CB 1.118 39.633 38.487 0.047 0.000 1.452 125 N HN 0.741 nan 8.380 nan 0.000 0.542 126 A N -0.732 122.124 122.820 0.060 0.000 2.855 126 A HA 0.804 5.126 4.320 0.003 0.000 0.301 126 A C 0.729 178.328 177.584 0.026 0.000 1.076 126 A CA 0.227 52.294 52.037 0.049 0.000 1.004 126 A CB -1.315 17.709 19.000 0.039 0.000 1.152 126 A HN 1.721 nan 8.150 nan 0.000 0.531 127 G N -0.150 108.654 108.800 0.007 0.000 2.434 127 G HA2 0.091 4.053 3.960 0.003 0.000 0.671 127 G HA3 0.091 4.053 3.960 0.003 0.000 0.671 127 G C -3.363 171.534 174.900 -0.006 0.000 1.280 127 G CA -0.854 44.245 45.100 -0.001 0.000 0.975 127 G HN 0.113 nan 8.290 nan 0.000 0.510 128 P HA 0.197 nan 4.420 nan 0.000 0.261 128 P C 0.141 177.452 177.300 0.019 0.000 1.183 128 P CA 0.734 63.856 63.100 0.038 0.000 0.761 128 P CB 0.103 31.831 31.700 0.046 0.000 0.785 129 N N 0.585 119.290 118.700 0.008 0.000 2.758 129 N HA -0.130 4.612 4.740 0.003 0.000 0.248 129 N C -0.017 175.458 175.510 -0.059 0.000 1.076 129 N CA 1.580 54.612 53.050 -0.031 0.000 0.696 129 N CB -2.089 36.399 38.487 0.003 0.000 0.979 129 N HN 0.563 nan 8.380 nan 0.000 0.550 130 T N -4.032 110.471 114.554 -0.085 0.000 3.296 130 T HA 0.155 4.507 4.350 0.003 0.000 0.285 130 T C 0.222 174.839 174.700 -0.139 0.000 1.014 130 T CA -0.623 61.432 62.100 -0.075 0.000 0.920 130 T CB 0.309 69.164 68.868 -0.022 0.000 1.143 130 T HN 0.057 nan 8.240 nan 0.000 0.522 131 N N 1.508 119.996 118.700 -0.353 0.000 2.454 131 N HA 0.335 5.077 4.740 0.003 0.000 0.260 131 N C 0.756 176.069 175.510 -0.328 0.000 1.218 131 N CA 0.575 53.296 53.050 -0.548 0.000 0.904 131 N CB 1.535 39.208 38.487 -1.357 0.000 1.065 131 N HN 0.590 nan 8.380 nan 0.000 0.462 132 G N 0.406 109.194 108.800 -0.020 0.000 3.054 132 G HA2 0.103 4.065 3.960 0.003 0.000 0.201 132 G HA3 0.103 4.065 3.960 0.003 0.000 0.201 132 G C 0.584 175.646 174.900 0.271 0.000 1.694 132 G CA 0.080 45.264 45.100 0.139 0.000 0.742 132 G HN 0.532 nan 8.290 nan 0.000 0.790 133 S N -0.974 114.850 115.700 0.207 0.000 2.628 133 S HA 0.265 4.737 4.470 0.003 0.000 0.246 133 S C 0.625 175.551 174.600 0.545 0.000 1.062 133 S CA -0.150 58.270 58.200 0.368 0.000 1.028 133 S CB 0.176 63.523 63.200 0.245 0.000 0.985 133 S HN 0.398 nan 8.310 nan 0.000 0.551 134 Q N 1.445 121.446 119.800 0.335 0.000 2.337 134 Q HA 0.464 4.806 4.340 0.003 0.000 0.270 134 Q C -0.749 175.545 176.000 0.489 0.000 1.002 134 Q CA 0.129 56.132 55.803 0.332 0.000 0.888 134 Q CB 0.414 29.272 28.738 0.200 0.000 1.222 134 Q HN 0.676 nan 8.270 nan 0.000 0.400 135 F N 0.176 120.343 119.950 0.361 0.000 2.664 135 F HA 0.791 5.320 4.527 0.003 0.000 0.317 135 F C -1.280 174.765 175.800 0.408 0.000 1.108 135 F CA -1.646 56.600 58.000 0.410 0.000 0.957 135 F CB 1.132 40.450 39.000 0.530 0.000 1.365 135 F HN 0.410 nan 8.300 nan 0.000 0.475 136 F N -0.234 119.891 119.950 0.291 0.000 2.613 136 F HA 0.843 5.372 4.527 0.003 0.000 0.314 136 F C -1.723 174.229 175.800 0.253 0.000 1.075 136 F CA -1.660 56.410 58.000 0.117 0.000 0.945 136 F CB 1.638 40.596 39.000 -0.069 0.000 1.310 136 F HN 0.449 nan 8.300 nan 0.000 0.467 137 I N 2.347 123.110 120.570 0.321 0.000 2.355 137 I HA 0.301 4.473 4.170 0.003 0.000 0.288 137 I C 0.037 176.251 176.117 0.161 0.000 0.999 137 I CA -0.773 60.633 61.300 0.176 0.000 1.163 137 I CB 2.161 40.303 38.000 0.236 0.000 1.316 137 I HN 0.862 nan 8.210 nan 0.000 0.454 138 T N 0.684 115.305 114.554 0.112 0.000 2.898 138 T HA 0.160 4.512 4.350 0.003 0.000 0.301 138 T C 0.914 175.550 174.700 -0.107 0.000 1.049 138 T CA -0.149 62.007 62.100 0.092 0.000 1.095 138 T CB 1.188 70.123 68.868 0.111 0.000 0.976 138 T HN 0.774 nan 8.240 nan 0.000 0.539 139 T N -1.795 112.692 114.554 -0.111 0.000 3.040 139 T HA 0.422 4.774 4.350 0.003 0.000 0.266 139 T C 0.466 175.029 174.700 -0.229 0.000 1.005 139 T CA 0.140 62.066 62.100 -0.291 0.000 0.906 139 T CB -0.431 68.361 68.868 -0.127 0.000 1.082 139 T HN 1.090 nan 8.240 nan 0.000 0.531 140 V N -3.128 116.740 119.914 -0.076 0.000 3.188 140 V HA 0.766 4.888 4.120 0.003 0.000 0.305 140 V C -3.396 172.693 176.094 -0.008 0.000 1.232 140 V CA -3.187 59.104 62.300 -0.016 0.000 1.043 140 V CB 1.524 33.411 31.823 0.107 0.000 1.068 140 V HN -0.204 nan 8.190 nan 0.000 0.439 141 P HA 0.301 nan 4.420 nan 0.000 0.268 141 P C -0.418 176.777 177.300 -0.174 0.000 1.204 141 P CA 0.036 63.117 63.100 -0.032 0.000 0.768 141 P CB 0.332 32.035 31.700 0.005 0.000 0.842 142 C N 5.814 124.894 119.300 -0.367 0.000 3.276 142 C HA 0.204 4.666 4.460 0.003 0.000 0.226 142 C C -0.900 173.471 174.990 -1.032 0.000 1.502 142 C CA -1.168 57.127 59.018 -1.204 0.000 1.488 142 C CB 0.055 27.239 27.740 -0.927 0.000 2.014 142 C HN 0.566 nan 8.230 nan 0.000 0.492 143 P HA -0.133 nan 4.420 nan 0.000 0.220 143 P C 1.341 178.577 177.300 -0.108 0.000 1.148 143 P CA 1.396 64.404 63.100 -0.153 0.000 0.803 143 P CB -0.083 31.633 31.700 0.027 0.000 0.782 144 W N 0.151 121.428 121.300 -0.038 0.000 2.538 144 W HA 0.004 4.666 4.660 0.003 0.000 0.254 144 W C 1.354 177.842 176.519 -0.051 0.000 1.249 144 W CA 0.326 57.637 57.345 -0.057 0.000 1.253 144 W CB -1.756 27.644 29.460 -0.100 0.000 1.130 144 W HN -0.179 nan 8.180 nan 0.000 0.618 145 L N 0.728 121.678 121.223 -0.455 0.000 2.554 145 L HA 0.119 4.462 4.340 0.003 0.000 0.225 145 L C 0.378 177.221 176.870 -0.045 0.000 1.104 145 L CA -0.165 54.489 54.840 -0.310 0.000 0.866 145 L CB -0.742 40.806 42.059 -0.851 0.000 1.047 145 L HN -0.246 nan 8.230 nan 0.000 0.468 146 D N 1.363 121.779 120.400 0.026 0.000 2.488 146 D HA 0.181 4.823 4.640 0.003 0.000 0.238 146 D C 1.327 177.606 176.300 -0.036 0.000 1.138 146 D CA 1.356 55.458 54.000 0.171 0.000 0.873 146 D CB 0.936 41.811 40.800 0.125 0.000 1.183 146 D HN 0.274 nan 8.370 nan 0.000 0.458 147 G N 2.121 110.790 108.800 -0.219 0.000 2.189 147 G HA2 -0.394 3.568 3.960 0.003 0.000 0.267 147 G HA3 -0.394 3.568 3.960 0.003 0.000 0.267 147 G C 1.025 175.215 174.900 -1.183 0.000 0.975 147 G CA 0.805 45.346 45.100 -0.933 0.000 0.644 147 G HN 0.547 nan 8.290 nan 0.000 0.537 148 K N -1.032 119.085 120.400 -0.471 0.000 2.474 148 K HA 0.193 4.515 4.320 0.003 0.000 0.202 148 K C 0.360 176.940 176.600 -0.032 0.000 1.248 148 K CA -0.040 56.113 56.287 -0.223 0.000 0.946 148 K CB 0.609 33.079 32.500 -0.050 0.000 1.102 148 K HN 0.516 nan 8.250 nan 0.000 0.541 149 H N 0.466 119.775 119.070 0.399 0.000 2.589 149 H HA 0.243 4.801 4.556 0.004 0.000 0.351 149 H C -0.937 174.797 175.328 0.677 0.000 1.074 149 H CA -0.772 55.623 56.048 0.579 0.000 1.203 149 H CB 2.242 32.392 29.762 0.647 0.000 1.558 149 H HN -0.234 nan 8.280 nan 0.000 0.522 150 V N 4.461 124.730 119.914 0.592 0.000 2.427 150 V HA 0.008 4.130 4.120 0.003 0.000 0.268 150 V C 0.565 176.894 176.094 0.391 0.000 1.046 150 V CA -0.405 62.135 62.300 0.399 0.000 0.970 150 V CB 0.785 32.709 31.823 0.168 0.000 1.001 150 V HN 0.420 nan 8.190 nan 0.000 0.476 151 V N 7.176 127.250 119.914 0.267 0.000 2.530 151 V HA 0.247 4.369 4.120 0.003 0.000 0.282 151 V C 0.522 176.802 176.094 0.309 0.000 1.048 151 V CA 0.214 62.575 62.300 0.101 0.000 0.997 151 V CB 0.701 32.480 31.823 -0.074 0.000 0.987 151 V HN 0.941 nan 8.190 nan 0.000 0.477 152 F N 1.898 121.837 119.950 -0.018 0.000 2.915 152 F HA 0.803 5.333 4.527 0.004 0.000 0.347 152 F C 0.476 175.923 175.800 -0.589 0.000 1.104 152 F CA 0.131 58.103 58.000 -0.047 0.000 1.126 152 F CB 0.245 39.220 39.000 -0.042 0.000 1.145 152 F HN 0.601 nan 8.300 nan 0.000 0.541 153 G N 1.109 109.051 108.800 -1.431 0.000 2.489 153 G HA2 0.518 4.480 3.960 0.003 0.000 0.305 153 G HA3 0.518 4.480 3.960 0.003 0.000 0.305 153 G C -2.125 172.015 174.900 -1.266 0.000 1.311 153 G CA -0.645 43.301 45.100 -1.923 0.000 0.813 153 G HN 0.415 nan 8.290 nan 0.000 0.480 154 K N -1.371 118.505 120.400 -0.872 0.000 2.556 154 K HA 0.689 5.011 4.320 0.003 0.000 0.274 154 K C -1.341 175.078 176.600 -0.302 0.000 0.966 154 K CA -0.908 55.144 56.287 -0.393 0.000 0.865 154 K CB 1.988 34.426 32.500 -0.104 0.000 1.444 154 K HN 0.440 nan 8.250 nan 0.000 0.433 155 V N 3.604 123.414 119.914 -0.174 0.000 2.555 155 V HA 0.067 4.189 4.120 0.003 0.000 0.286 155 V C 1.166 177.137 176.094 -0.204 0.000 1.044 155 V CA -0.177 62.016 62.300 -0.179 0.000 1.026 155 V CB 0.683 32.424 31.823 -0.137 0.000 0.981 155 V HN 0.720 nan 8.190 nan 0.000 0.480 156 L N 2.836 123.911 121.223 -0.247 0.000 2.265 156 L HA 0.323 4.665 4.340 0.003 0.000 0.195 156 L C 0.888 177.601 176.870 -0.263 0.000 1.083 156 L CA 0.747 55.408 54.840 -0.298 0.000 0.798 156 L CB 0.173 41.986 42.059 -0.409 0.000 0.989 156 L HN 0.606 nan 8.230 nan 0.000 0.472 157 E N -1.613 118.450 120.200 -0.229 0.000 2.336 157 E HA 0.480 4.832 4.350 0.003 0.000 0.267 157 E C -0.183 176.311 176.600 -0.177 0.000 0.906 157 E CA 0.085 56.367 56.400 -0.196 0.000 0.781 157 E CB 1.951 31.556 29.700 -0.159 0.000 1.261 157 E HN 0.215 nan 8.360 nan 0.000 0.436 158 G N 1.195 109.894 108.800 -0.169 0.000 2.132 158 G HA2 -0.282 3.680 3.960 0.003 0.000 0.234 158 G HA3 -0.282 3.680 3.960 0.003 0.000 0.234 158 G C 0.667 175.443 174.900 -0.208 0.000 0.989 158 G CA 0.476 45.493 45.100 -0.139 0.000 0.676 158 G HN 0.414 nan 8.290 nan 0.000 0.522 159 M N 0.247 119.624 119.600 -0.372 0.000 2.144 159 M HA -0.004 4.478 4.480 0.003 0.000 0.260 159 M C 2.256 178.379 176.300 -0.296 0.000 1.067 159 M CA 2.097 56.999 55.300 -0.664 0.000 1.095 159 M CB -0.287 31.665 32.600 -1.081 0.000 1.365 159 M HN 0.256 nan 8.290 nan 0.000 0.406 160 E N -0.303 119.793 120.200 -0.173 0.000 2.153 160 E HA -0.107 4.245 4.350 0.003 0.000 0.194 160 E C 2.280 178.861 176.600 -0.031 0.000 0.988 160 E CA 1.171 57.534 56.400 -0.063 0.000 0.811 160 E CB -0.449 29.222 29.700 -0.049 0.000 0.746 160 E HN 0.375 nan 8.360 nan 0.000 0.466 161 V N 0.885 120.772 119.914 -0.046 0.000 2.358 161 V HA -0.204 3.918 4.120 0.003 0.000 0.246 161 V C 2.573 178.654 176.094 -0.022 0.000 1.047 161 V CA 1.178 63.466 62.300 -0.021 0.000 1.035 161 V CB -0.577 31.242 31.823 -0.005 0.000 0.658 161 V HN 0.058 nan 8.190 nan 0.000 0.452 162 V N -0.165 119.743 119.914 -0.009 0.000 2.332 162 V HA -0.241 3.881 4.120 0.003 0.000 0.248 162 V C 2.633 178.766 176.094 0.065 0.000 1.055 162 V CA 1.791 64.113 62.300 0.037 0.000 1.038 162 V CB -0.703 31.238 31.823 0.197 0.000 0.651 162 V HN 0.471 nan 8.190 nan 0.000 0.450 163 K N 0.040 120.506 120.400 0.110 0.000 2.097 163 K HA -0.072 4.250 4.320 0.003 0.000 0.206 163 K C 2.413 179.034 176.600 0.035 0.000 1.049 163 K CA 1.478 57.824 56.287 0.098 0.000 0.933 163 K CB -0.663 31.908 32.500 0.118 0.000 0.717 163 K HN 0.447 nan 8.250 nan 0.000 0.442 164 S N 1.456 117.164 115.700 0.014 0.000 2.368 164 S HA -0.070 4.402 4.470 0.003 0.000 0.225 164 S C 2.104 176.694 174.600 -0.016 0.000 1.030 164 S CA 0.996 59.197 58.200 0.001 0.000 0.999 164 S CB -0.240 62.959 63.200 -0.000 0.000 0.844 164 S HN 0.209 nan 8.310 nan 0.000 0.459 165 I N 1.383 121.923 120.570 -0.050 0.000 2.179 165 I HA -0.203 3.969 4.170 0.003 0.000 0.242 165 I C 2.676 178.752 176.117 -0.067 0.000 1.088 165 I CA 1.323 62.566 61.300 -0.096 0.000 1.357 165 I CB -0.372 37.474 38.000 -0.257 0.000 1.051 165 I HN 0.362 nan 8.210 nan 0.000 0.409 166 E N 1.540 121.712 120.200 -0.048 0.000 2.130 166 E HA -0.274 4.078 4.350 0.003 0.000 0.196 166 E C 2.047 178.644 176.600 -0.005 0.000 0.998 166 E CA 1.362 57.749 56.400 -0.022 0.000 0.806 166 E CB 0.056 29.760 29.700 0.006 0.000 0.738 166 E HN 0.401 nan 8.360 nan 0.000 0.459 167 K N -0.360 120.041 120.400 0.001 0.000 2.280 167 K HA -0.104 4.218 4.320 0.003 0.000 0.202 167 K C 1.750 178.352 176.600 0.003 0.000 1.047 167 K CA 0.946 57.237 56.287 0.006 0.000 0.942 167 K CB -0.024 32.482 32.500 0.009 0.000 0.739 167 K HN 0.279 nan 8.250 nan 0.000 0.457 168 C N 0.789 120.088 119.300 -0.001 0.000 2.613 168 C HA 0.154 4.616 4.460 0.003 0.000 0.273 168 C C 1.355 176.346 174.990 0.002 0.000 1.304 168 C CA -0.841 58.179 59.018 0.002 0.000 1.702 168 C CB -1.259 26.485 27.740 0.006 0.000 1.792 168 C HN 0.381 nan 8.230 nan 0.000 0.588 169 G N 0.265 109.065 108.800 0.000 0.000 2.532 169 G HA2 0.599 4.561 3.960 0.003 0.000 0.291 169 G HA3 0.599 4.561 3.960 0.003 0.000 0.291 169 G C -0.630 174.273 174.900 0.006 0.000 1.349 169 G CA -0.013 45.087 45.100 0.001 0.000 1.038 169 G HN 0.408 nan 8.290 nan 0.000 0.518 170 S N -1.985 113.720 115.700 0.008 0.000 2.618 170 S HA 0.261 4.733 4.470 0.003 0.000 0.277 170 S C 0.803 175.413 174.600 0.016 0.000 1.138 170 S CA -0.672 57.534 58.200 0.010 0.000 0.844 170 S CB 2.117 65.321 63.200 0.006 0.000 1.127 170 S HN 0.649 nan 8.310 nan 0.000 0.474 171 Q N 1.525 121.333 119.800 0.013 0.000 2.112 171 Q HA -0.214 4.128 4.340 0.003 0.000 0.206 171 Q C 1.319 177.330 176.000 0.018 0.000 0.987 171 Q CA 1.912 57.724 55.803 0.015 0.000 0.858 171 Q CB -0.354 28.385 28.738 0.002 0.000 0.905 171 Q HN 0.730 nan 8.270 nan 0.000 0.420 172 N N -0.620 118.087 118.700 0.012 0.000 2.449 172 N HA 0.005 4.747 4.740 0.003 0.000 0.191 172 N C 0.918 176.438 175.510 0.016 0.000 1.161 172 N CA 1.051 54.108 53.050 0.013 0.000 0.863 172 N CB 0.299 38.790 38.487 0.008 0.000 0.980 172 N HN 0.317 nan 8.380 nan 0.000 0.458 173 G N -0.149 108.660 108.800 0.014 0.000 2.212 173 G HA2 -0.345 3.617 3.960 0.003 0.000 0.266 173 G HA3 -0.345 3.617 3.960 0.003 0.000 0.266 173 G C -0.234 174.665 174.900 -0.001 0.000 0.978 173 G CA 0.336 45.436 45.100 -0.000 0.000 0.632 173 G HN 0.507 nan 8.290 nan 0.000 0.537 174 K N 1.705 122.110 120.400 0.008 0.000 2.383 174 K HA 0.350 4.672 4.320 0.003 0.000 0.286 174 K C -2.361 174.243 176.600 0.007 0.000 1.051 174 K CA -1.386 54.907 56.287 0.011 0.000 0.974 174 K CB 0.740 33.245 32.500 0.008 0.000 0.968 174 K HN 0.128 nan 8.250 nan 0.000 0.475 175 P HA -0.040 nan 4.420 nan 0.000 0.268 175 P C 0.505 177.804 177.300 -0.000 0.000 1.205 175 P CA -0.018 63.088 63.100 0.010 0.000 0.771 175 P CB 0.721 32.435 31.700 0.023 0.000 0.858 176 T N -0.885 113.670 114.554 0.001 0.000 3.060 176 T HA 0.230 4.582 4.350 0.003 0.000 0.249 176 T C 0.433 175.130 174.700 -0.004 0.000 1.079 176 T CA 0.365 62.464 62.100 -0.003 0.000 1.013 176 T CB -0.004 68.864 68.868 0.000 0.000 0.975 176 T HN 0.238 nan 8.240 nan 0.000 0.518 177 K N 0.748 121.148 120.400 -0.001 0.000 2.477 177 K HA 0.542 4.864 4.320 0.003 0.000 0.255 177 K C -1.062 175.539 176.600 0.001 0.000 0.952 177 K CA -0.694 55.594 56.287 0.001 0.000 0.826 177 K CB 2.287 34.795 32.500 0.013 0.000 1.331 177 K HN -0.016 nan 8.250 nan 0.000 0.437 178 S N 1.476 117.170 115.700 -0.010 0.000 2.455 178 S HA 0.187 4.659 4.470 0.003 0.000 0.278 178 S C -0.528 174.129 174.600 0.095 0.000 1.216 178 S CA -0.581 57.608 58.200 -0.019 0.000 1.055 178 S CB -0.047 63.108 63.200 -0.076 0.000 0.939 178 S HN 0.302 nan 8.310 nan 0.000 0.494 179 V N 6.530 126.550 119.914 0.177 0.000 2.328 179 V HA 0.403 4.525 4.120 0.003 0.000 0.278 179 V C -0.087 176.262 176.094 0.426 0.000 1.021 179 V CA -0.749 61.703 62.300 0.254 0.000 0.838 179 V CB 0.609 32.563 31.823 0.219 0.000 0.999 179 V HN 0.970 nan 8.190 nan 0.000 0.447 180 C N 5.820 125.331 119.300 0.351 0.000 2.455 180 C HA 0.574 5.036 4.460 0.003 0.000 0.320 180 C C 0.333 175.408 174.990 0.142 0.000 1.226 180 C CA -0.862 58.331 59.018 0.293 0.000 1.569 180 C CB 1.337 29.259 27.740 0.303 0.000 2.200 180 C HN 0.749 nan 8.230 nan 0.000 0.491 181 I N 3.522 124.081 120.570 -0.018 0.000 2.329 181 I HA 0.112 4.284 4.170 0.003 0.000 0.295 181 I C 1.628 177.710 176.117 -0.057 0.000 1.109 181 I CA 0.359 61.609 61.300 -0.083 0.000 1.297 181 I CB 0.766 38.546 38.000 -0.368 0.000 1.433 181 I HN 0.920 nan 8.210 nan 0.000 0.509 182 T N 2.082 116.655 114.554 0.032 0.000 3.067 182 T HA 0.369 4.721 4.350 0.003 0.000 0.257 182 T C 0.580 175.307 174.700 0.045 0.000 1.105 182 T CA 0.184 62.306 62.100 0.037 0.000 1.104 182 T CB 0.337 69.247 68.868 0.069 0.000 0.925 182 T HN 0.598 nan 8.240 nan 0.000 0.498 183 A N 0.713 123.582 122.820 0.082 0.000 2.604 183 A HA 0.744 5.066 4.320 0.003 0.000 0.295 183 A C -0.668 176.957 177.584 0.069 0.000 1.067 183 A CA -0.499 51.599 52.037 0.102 0.000 0.683 183 A CB 1.447 20.574 19.000 0.213 0.000 1.281 183 A HN 0.883 nan 8.150 nan 0.000 0.407 184 S N -0.237 115.405 115.700 -0.097 0.000 2.550 184 S HA 0.975 5.447 4.470 0.003 0.000 0.270 184 S C -0.117 174.140 174.600 -0.572 0.000 1.145 184 S CA 0.220 58.216 58.200 -0.341 0.000 0.852 184 S CB 1.255 64.468 63.200 0.022 0.000 1.119 184 S HN 2.800 nan 8.310 nan 0.000 0.465 185 G N 0.132 108.398 108.800 -0.891 0.000 2.398 185 G HA2 0.486 4.448 3.960 0.003 0.000 0.251 185 G HA3 0.486 4.448 3.960 0.003 0.000 0.251 185 G C -0.779 173.952 174.900 -0.282 0.000 1.277 185 G CA 0.202 45.042 45.100 -0.434 0.000 0.927 185 G HN 2.010 nan 8.290 nan 0.000 0.477 186 V N 0.000 119.928 119.914 0.023 0.000 2.409 186 V HA 0.000 4.122 4.120 0.003 0.000 0.244 186 V CA 0.000 62.364 62.300 0.107 0.000 1.235 186 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556