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 1at3_1_A DATA FIRST_RESID 17 DATA SEQUENCE RAVPIYVAGF LALYDSGDPG ELALDPDTVR AALPPENPLP INVDHRARCE DATA SEQUENCE VGRVLAVVND PRGPFFVGLI ACVQLERVLE TAASAAIXXX XXXXLSREER DATA SEQUENCE LLYLITNYLP SVSLSTKXXX XXXXPDRTLF AHVALCAIGR RLGTIVTYDT DATA SEQUENCE SLDAAIAPFR HLDPATREGV RREAAEAELA LAGRTWAPGV EALTHTLLST DATA SEQUENCE AVNNMMLRDR WSLVAERRRQ AGIAGHTYLQ A 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.309 176.300 0.016 0.000 0.893 17 R CA 0.000 56.108 56.100 0.013 0.000 0.921 17 R CB 0.000 30.305 30.300 0.009 0.000 0.687 18 A N 1.001 123.834 122.820 0.022 0.000 2.371 18 A HA 0.643 4.962 4.320 -0.001 0.000 0.257 18 A C 0.244 177.843 177.584 0.023 0.000 1.089 18 A CA 0.091 52.144 52.037 0.026 0.000 0.794 18 A CB 0.942 19.969 19.000 0.045 0.000 1.029 18 A HN 0.759 nan 8.150 nan 0.000 0.488 19 V N 4.606 124.529 119.914 0.015 0.000 2.385 19 V HA 0.254 4.373 4.120 -0.001 0.000 0.269 19 V C -2.180 173.914 176.094 -0.000 0.000 1.043 19 V CA -1.185 61.123 62.300 0.014 0.000 0.906 19 V CB 1.046 32.872 31.823 0.005 0.000 0.995 19 V HN 0.739 nan 8.190 nan 0.000 0.467 20 P HA 0.352 nan 4.420 nan 0.000 0.276 20 P C -0.549 176.670 177.300 -0.136 0.000 1.253 20 P CA 0.100 63.152 63.100 -0.079 0.000 0.766 20 P CB 0.482 32.150 31.700 -0.054 0.000 0.845 21 I N 4.117 124.571 120.570 -0.192 0.000 2.441 21 I HA 0.318 4.487 4.170 -0.001 0.000 0.295 21 I C -0.279 175.660 176.117 -0.296 0.000 0.994 21 I CA -0.900 60.331 61.300 -0.115 0.000 1.144 21 I CB 1.157 39.152 38.000 -0.007 0.000 1.314 21 I HN 0.280 nan 8.210 nan 0.000 0.445 22 Y N 4.812 125.144 120.300 0.053 0.000 2.342 22 Y HA 0.535 5.085 4.550 -0.001 0.000 0.334 22 Y C 0.019 175.879 175.900 -0.066 0.000 1.067 22 Y CA -0.742 57.347 58.100 -0.017 0.000 1.128 22 Y CB 1.594 40.037 38.460 -0.027 0.000 1.200 22 Y HN 0.146 nan 8.280 nan 0.000 0.464 23 V N 1.649 121.501 119.914 -0.103 0.000 2.715 23 V HA 0.966 5.085 4.120 -0.001 0.000 0.310 23 V C -0.356 175.381 176.094 -0.595 0.000 1.054 23 V CA -1.055 61.014 62.300 -0.385 0.000 0.928 23 V CB 1.418 33.020 31.823 -0.368 0.000 1.007 23 V HN 0.864 nan 8.190 nan 0.000 0.437 24 A N 1.795 124.222 122.820 -0.655 0.000 2.574 24 A HA 1.048 5.367 4.320 -0.001 0.000 0.297 24 A C -0.233 176.836 177.584 -0.859 0.000 1.062 24 A CA 0.009 51.465 52.037 -0.968 0.000 0.686 24 A CB 1.972 20.672 19.000 -0.500 0.000 1.285 24 A HN 2.055 nan 8.150 nan 0.000 0.403 25 G N -0.446 107.530 108.800 -1.372 0.000 2.316 25 G HA2 0.515 4.474 3.960 -0.001 0.000 0.296 25 G HA3 0.515 4.474 3.960 -0.001 0.000 0.296 25 G C -1.567 172.952 174.900 -0.635 0.000 1.399 25 G CA -0.823 43.871 45.100 -0.677 0.000 0.833 25 G HN 0.693 nan 8.290 nan 0.000 0.565 26 F N 0.374 120.297 119.950 -0.046 0.000 2.396 26 F HA 0.426 4.952 4.527 -0.002 0.000 0.343 26 F C 1.416 177.216 175.800 -0.000 0.000 1.104 26 F CA -0.658 57.365 58.000 0.038 0.000 1.161 26 F CB 1.562 40.627 39.000 0.109 0.000 1.146 26 F HN 0.217 nan 8.300 nan 0.000 0.522 27 L N 2.702 123.997 121.223 0.121 0.000 2.313 27 L HA 0.290 4.629 4.340 -0.001 0.000 0.214 27 L C 0.725 177.566 176.870 -0.049 0.000 1.119 27 L CA 0.542 55.338 54.840 -0.072 0.000 0.809 27 L CB -1.322 40.598 42.059 -0.232 0.000 0.933 27 L HN 0.676 nan 8.230 nan 0.000 0.449 28 A N -1.322 121.514 122.820 0.027 0.000 2.590 28 A HA 0.567 4.886 4.320 -0.001 0.000 0.294 28 A C -1.569 175.947 177.584 -0.114 0.000 1.046 28 A CA -0.551 51.464 52.037 -0.037 0.000 0.684 28 A CB 0.640 19.601 19.000 -0.064 0.000 1.279 28 A HN -0.061 nan 8.150 nan 0.000 0.415 29 L N 2.212 123.346 121.223 -0.148 0.000 2.313 29 L HA 0.379 4.718 4.340 -0.001 0.000 0.283 29 L C 0.582 177.390 176.870 -0.103 0.000 1.013 29 L CA -0.750 53.942 54.840 -0.247 0.000 0.816 29 L CB 1.159 43.090 42.059 -0.214 0.000 1.236 29 L HN 0.924 nan 8.230 nan 0.000 0.419 30 Y N 0.342 120.627 120.300 -0.025 0.000 2.081 30 Y HA -0.208 4.341 4.550 -0.002 0.000 0.280 30 Y C 1.143 177.039 175.900 -0.007 0.000 1.163 30 Y CA 1.179 59.280 58.100 0.002 0.000 1.135 30 Y CB -0.043 38.426 38.460 0.015 0.000 0.970 30 Y HN 0.520 nan 8.280 nan 0.000 0.498 31 D N -0.913 119.575 120.400 0.148 0.000 2.795 31 D HA 0.160 4.799 4.640 -0.001 0.000 0.335 31 D C 0.712 177.033 176.300 0.036 0.000 1.262 31 D CA 0.221 54.266 54.000 0.075 0.000 0.885 31 D CB 0.454 41.286 40.800 0.054 0.000 1.047 31 D HN 0.262 nan 8.370 nan 0.000 0.500 32 S N -1.018 114.699 115.700 0.028 0.000 2.486 32 S HA 0.256 4.725 4.470 -0.001 0.000 0.220 32 S C 1.602 176.205 174.600 0.006 0.000 1.011 32 S CA 0.460 58.662 58.200 0.003 0.000 0.921 32 S CB 0.790 63.981 63.200 -0.015 0.000 0.785 32 S HN 0.367 nan 8.310 nan 0.000 0.517 33 G N 1.280 110.088 108.800 0.014 0.000 2.143 33 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.175 33 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.175 33 G C -0.578 174.327 174.900 0.009 0.000 1.004 33 G CA -0.221 44.885 45.100 0.010 0.000 0.671 33 G HN 0.448 nan 8.290 nan 0.000 0.512 34 D N 1.373 121.780 120.400 0.011 0.000 2.449 34 D HA 0.324 4.963 4.640 -0.001 0.000 0.236 34 D C -1.278 175.026 176.300 0.008 0.000 1.149 34 D CA -0.241 53.764 54.000 0.007 0.000 0.878 34 D CB 0.704 41.510 40.800 0.010 0.000 1.198 34 D HN 0.147 nan 8.370 nan 0.000 0.446 35 P HA 0.007 nan 4.420 nan 0.000 0.272 35 P C 1.161 178.464 177.300 0.006 0.000 1.243 35 P CA -0.229 62.872 63.100 0.002 0.000 0.803 35 P CB 0.420 32.118 31.700 -0.002 0.000 0.974 36 G N 0.179 108.982 108.800 0.005 0.000 2.553 36 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.218 36 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.218 36 G C 1.429 176.334 174.900 0.008 0.000 1.195 36 G CA 1.196 46.300 45.100 0.007 0.000 0.779 36 G HN 0.680 nan 8.290 nan 0.000 0.577 37 E N 0.109 120.311 120.200 0.003 0.000 2.038 37 E HA -0.103 4.246 4.350 -0.001 0.000 0.195 37 E C 2.606 179.208 176.600 0.003 0.000 1.000 37 E CA 0.933 57.334 56.400 0.002 0.000 0.803 37 E CB -0.287 29.410 29.700 -0.006 0.000 0.750 37 E HN 0.462 nan 8.360 nan 0.000 0.448 38 L N 1.103 122.326 121.223 -0.001 0.000 2.131 38 L HA -0.024 4.315 4.340 -0.001 0.000 0.210 38 L C 1.423 178.300 176.870 0.011 0.000 1.092 38 L CA 0.195 55.032 54.840 -0.004 0.000 0.759 38 L CB -0.658 41.394 42.059 -0.012 0.000 0.903 38 L HN 0.131 nan 8.230 nan 0.000 0.435 39 A N 0.836 123.670 122.820 0.024 0.000 2.587 39 A HA 0.205 4.524 4.320 -0.001 0.000 0.233 39 A C -0.221 177.408 177.584 0.076 0.000 1.049 39 A CA 0.574 52.640 52.037 0.047 0.000 0.754 39 A CB -0.074 18.953 19.000 0.045 0.000 0.977 39 A HN 0.260 nan 8.150 nan 0.000 0.509 40 L N 2.188 123.486 121.223 0.124 0.000 2.388 40 L HA 0.488 4.827 4.340 -0.001 0.000 0.264 40 L C -0.549 176.504 176.870 0.306 0.000 0.998 40 L CA -0.787 54.171 54.840 0.196 0.000 0.817 40 L CB 2.210 44.388 42.059 0.198 0.000 1.338 40 L HN 0.983 nan 8.230 nan 0.000 0.414 41 D N 0.972 121.513 120.400 0.236 0.000 2.477 41 D HA 0.381 5.020 4.640 -0.001 0.000 0.234 41 D C -2.599 173.614 176.300 -0.145 0.000 1.048 41 D CA -1.761 52.254 54.000 0.025 0.000 0.959 41 D CB 2.357 43.138 40.800 -0.031 0.000 1.408 41 D HN 0.080 nan 8.370 nan 0.000 0.496 42 P HA -0.152 nan 4.420 nan 0.000 0.215 42 P C 0.799 178.027 177.300 -0.121 0.000 1.157 42 P CA 1.296 64.100 63.100 -0.493 0.000 0.874 42 P CB 0.213 31.601 31.700 -0.521 0.000 0.790 43 D N -1.613 118.725 120.400 -0.103 0.000 2.144 43 D HA -0.094 4.546 4.640 -0.001 0.000 0.199 43 D C 1.814 178.108 176.300 -0.010 0.000 0.984 43 D CA 1.343 55.317 54.000 -0.044 0.000 0.834 43 D CB -0.826 39.949 40.800 -0.043 0.000 0.955 43 D HN 0.151 nan 8.370 nan 0.000 0.465 44 T N 0.043 114.605 114.554 0.014 0.000 2.867 44 T HA -0.045 4.304 4.350 -0.001 0.000 0.268 44 T C 2.162 176.889 174.700 0.045 0.000 1.057 44 T CA 0.404 62.526 62.100 0.036 0.000 1.136 44 T CB 0.017 68.928 68.868 0.072 0.000 0.874 44 T HN -0.015 nan 8.240 nan 0.000 0.466 45 V N 1.169 121.154 119.914 0.119 0.000 2.488 45 V HA -0.038 4.081 4.120 -0.001 0.000 0.246 45 V C 2.617 178.722 176.094 0.018 0.000 1.046 45 V CA 1.227 63.612 62.300 0.143 0.000 1.053 45 V CB -0.480 31.562 31.823 0.365 0.000 0.679 45 V HN 0.204 nan 8.190 nan 0.000 0.458 46 R N 1.264 121.785 120.500 0.035 0.000 2.103 46 R HA -0.137 4.202 4.340 -0.001 0.000 0.242 46 R C 2.078 178.354 176.300 -0.039 0.000 1.142 46 R CA 1.922 58.026 56.100 0.006 0.000 0.960 46 R CB -0.834 29.468 30.300 0.004 0.000 0.858 46 R HN 0.474 nan 8.270 nan 0.000 0.439 47 A N -0.881 121.908 122.820 -0.053 0.000 2.168 47 A HA 0.164 4.483 4.320 -0.001 0.000 0.215 47 A C 1.885 179.389 177.584 -0.133 0.000 1.152 47 A CA 1.227 53.221 52.037 -0.072 0.000 0.716 47 A CB -0.360 18.609 19.000 -0.052 0.000 0.794 47 A HN 0.420 nan 8.150 nan 0.000 0.465 48 A N -0.891 121.789 122.820 -0.233 0.000 2.267 48 A HA 0.532 4.851 4.320 -0.001 0.000 0.213 48 A C 0.551 177.919 177.584 -0.361 0.000 1.192 48 A CA -0.102 51.681 52.037 -0.422 0.000 0.851 48 A CB -0.030 18.408 19.000 -0.937 0.000 0.881 48 A HN 0.366 nan 8.150 nan 0.000 0.494 49 L N 0.874 121.975 121.223 -0.204 0.000 2.317 49 L HA 0.440 4.779 4.340 -0.001 0.000 0.281 49 L C -2.658 174.181 176.870 -0.052 0.000 1.024 49 L CA -2.142 52.635 54.840 -0.104 0.000 0.810 49 L CB 1.506 43.542 42.059 -0.038 0.000 1.240 49 L HN -0.027 nan 8.230 nan 0.000 0.427 50 P HA 0.303 nan 4.420 nan 0.000 0.276 50 P C -2.564 174.716 177.300 -0.033 0.000 1.244 50 P CA -1.449 61.644 63.100 -0.013 0.000 0.801 50 P CB 0.098 31.804 31.700 0.009 0.000 1.006 51 P HA 0.004 nan 4.420 nan 0.000 0.268 51 P C 0.737 178.042 177.300 0.007 0.000 1.205 51 P CA 0.174 63.270 63.100 -0.007 0.000 0.771 51 P CB 0.567 32.304 31.700 0.063 0.000 0.858 52 E N 3.257 123.458 120.200 0.000 0.000 2.038 52 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 52 E C -0.158 176.458 176.600 0.028 0.000 1.000 52 E CA 1.818 58.224 56.400 0.010 0.000 0.803 52 E CB -0.234 29.471 29.700 0.007 0.000 0.750 52 E HN 0.474 nan 8.360 nan 0.000 0.448 53 N N -0.319 118.405 118.700 0.041 0.000 2.335 53 N HA 0.376 5.115 4.740 -0.001 0.000 0.304 53 N C -2.743 172.809 175.510 0.069 0.000 1.135 53 N CA -1.866 51.215 53.050 0.052 0.000 0.817 53 N CB 1.848 40.366 38.487 0.053 0.000 1.294 53 N HN -0.089 nan 8.380 nan 0.000 0.497 54 P HA 0.020 nan 4.420 nan 0.000 0.266 54 P C -0.938 176.416 177.300 0.090 0.000 1.193 54 P CA 0.252 63.403 63.100 0.086 0.000 0.770 54 P CB 0.556 32.314 31.700 0.096 0.000 0.836 55 L N 5.266 126.540 121.223 0.085 0.000 2.255 55 L HA 0.363 4.702 4.340 -0.001 0.000 0.289 55 L C -1.905 174.993 176.870 0.046 0.000 1.046 55 L CA -2.094 52.789 54.840 0.072 0.000 0.816 55 L CB 1.255 43.340 42.059 0.044 0.000 1.197 55 L HN 0.224 nan 8.230 nan 0.000 0.427 56 P HA 0.241 nan 4.420 nan 0.000 0.274 56 P C -0.685 176.578 177.300 -0.061 0.000 1.246 56 P CA -0.262 62.838 63.100 0.001 0.000 0.795 56 P CB 1.617 33.331 31.700 0.022 0.000 1.006 57 I N 1.952 122.421 120.570 -0.169 0.000 2.389 57 I HA 0.280 4.450 4.170 -0.001 0.000 0.288 57 I C 0.254 176.267 176.117 -0.173 0.000 0.999 57 I CA -0.564 60.638 61.300 -0.164 0.000 1.129 57 I CB 1.424 39.311 38.000 -0.188 0.000 1.288 57 I HN 0.419 nan 8.210 nan 0.000 0.444 58 N N 5.253 123.885 118.700 -0.112 0.000 2.577 58 N HA 0.587 5.326 4.740 -0.001 0.000 0.285 58 N C -1.225 174.231 175.510 -0.089 0.000 1.309 58 N CA -0.793 52.196 53.050 -0.102 0.000 0.798 58 N CB 1.371 39.799 38.487 -0.099 0.000 1.463 58 N HN 0.124 nan 8.380 nan 0.000 0.518 59 V N 0.571 120.448 119.914 -0.061 0.000 2.407 59 V HA 0.218 4.338 4.120 -0.001 0.000 0.278 59 V C -0.109 175.955 176.094 -0.049 0.000 1.037 59 V CA -0.213 62.061 62.300 -0.044 0.000 0.900 59 V CB 0.321 32.141 31.823 -0.005 0.000 0.983 59 V HN 0.991 nan 8.190 nan 0.000 0.459 60 D N 3.633 123.980 120.400 -0.088 0.000 2.740 60 D HA -0.256 4.383 4.640 -0.001 0.000 0.231 60 D C 0.809 177.108 176.300 -0.002 0.000 1.194 60 D CA 1.388 55.343 54.000 -0.075 0.000 0.673 60 D CB -1.107 39.685 40.800 -0.013 0.000 0.995 60 D HN 1.023 nan 8.370 nan 0.000 0.411 61 H N -2.155 116.939 119.070 0.040 0.000 3.486 61 H HA -0.281 4.274 4.556 -0.002 0.000 0.251 61 H C 0.427 175.765 175.328 0.018 0.000 1.043 61 H CA 1.358 57.452 56.048 0.077 0.000 1.205 61 H CB -0.289 29.529 29.762 0.094 0.000 1.257 61 H HN 0.235 nan 8.280 nan 0.000 0.318 62 R N 1.226 121.775 120.500 0.082 0.000 2.488 62 R HA 0.214 4.553 4.340 -0.001 0.000 0.306 62 R C 1.195 177.494 176.300 -0.002 0.000 1.271 62 R CA 0.673 56.797 56.100 0.040 0.000 1.022 62 R CB -0.032 30.288 30.300 0.032 0.000 1.054 62 R HN 0.470 nan 8.270 nan 0.000 0.500 63 A N 3.916 126.720 122.820 -0.026 0.000 2.194 63 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 63 A C 1.867 179.422 177.584 -0.049 0.000 1.162 63 A CA 1.084 53.066 52.037 -0.092 0.000 0.674 63 A CB -0.080 18.849 19.000 -0.118 0.000 0.789 63 A HN 0.520 nan 8.150 nan 0.000 0.470 64 R N -1.265 119.225 120.500 -0.018 0.000 2.153 64 R HA -0.027 4.313 4.340 -0.001 0.000 0.218 64 R C 0.488 176.796 176.300 0.014 0.000 1.072 64 R CA 0.688 56.789 56.100 0.001 0.000 0.990 64 R CB -0.719 29.583 30.300 0.003 0.000 0.889 64 R HN 0.457 nan 8.270 nan 0.000 0.452 65 C N 2.725 122.027 119.300 0.004 0.000 3.089 65 C HA 0.153 4.612 4.460 -0.001 0.000 0.548 65 C C 0.637 175.621 174.990 -0.010 0.000 1.205 65 C CA -0.729 58.294 59.018 0.008 0.000 1.398 65 C CB -1.837 25.905 27.740 0.003 0.000 1.764 65 C HN 0.297 nan 8.230 nan 0.000 0.638 66 E N 0.466 120.680 120.200 0.024 0.000 2.259 66 E HA 0.259 4.608 4.350 -0.001 0.000 0.281 66 E C 0.766 177.348 176.600 -0.029 0.000 1.037 66 E CA -0.032 56.366 56.400 -0.003 0.000 0.854 66 E CB 0.754 30.531 29.700 0.129 0.000 1.051 66 E HN 0.484 nan 8.360 nan 0.000 0.409 67 V N 0.814 120.556 119.914 -0.287 0.000 3.398 67 V HA 0.575 4.694 4.120 -0.001 0.000 0.298 67 V C 0.421 176.012 176.094 -0.837 0.000 1.496 67 V CA 0.397 62.516 62.300 -0.301 0.000 1.044 67 V CB 0.348 32.087 31.823 -0.141 0.000 0.880 67 V HN 0.614 nan 8.190 nan 0.000 0.443 68 G N 0.392 108.371 108.800 -1.368 0.000 2.490 68 G HA2 0.663 4.622 3.960 -0.001 0.000 0.308 68 G HA3 0.663 4.622 3.960 -0.001 0.000 0.308 68 G C -1.842 172.373 174.900 -1.142 0.000 1.286 68 G CA -0.727 43.389 45.100 -1.640 0.000 0.825 68 G HN 0.393 nan 8.290 nan 0.000 0.479 69 R N -0.617 119.521 120.500 -0.603 0.000 2.548 69 R HA 0.560 4.899 4.340 -0.001 0.000 0.280 69 R C -1.124 175.155 176.300 -0.036 0.000 1.061 69 R CA -0.535 55.471 56.100 -0.157 0.000 0.915 69 R CB 1.721 32.085 30.300 0.106 0.000 1.210 69 R HN 0.543 nan 8.270 nan 0.000 0.442 70 V N 7.255 127.185 119.914 0.028 0.000 2.450 70 V HA 0.023 4.142 4.120 -0.001 0.000 0.281 70 V C 1.433 177.596 176.094 0.115 0.000 1.019 70 V CA 0.400 62.772 62.300 0.121 0.000 1.062 70 V CB 0.449 32.328 31.823 0.094 0.000 0.979 70 V HN 0.753 nan 8.190 nan 0.000 0.477 71 L N 4.517 125.807 121.223 0.112 0.000 2.068 71 L HA 0.255 4.594 4.340 -0.001 0.000 0.204 71 L C 1.031 177.957 176.870 0.094 0.000 1.076 71 L CA 1.312 56.212 54.840 0.099 0.000 0.753 71 L CB -0.111 42.008 42.059 0.101 0.000 0.910 71 L HN 0.746 nan 8.230 nan 0.000 0.439 72 A N -0.737 122.139 122.820 0.094 0.000 2.520 72 A HA 0.656 4.975 4.320 -0.001 0.000 0.298 72 A C -1.340 176.315 177.584 0.118 0.000 1.051 72 A CA -0.368 51.724 52.037 0.091 0.000 0.690 72 A CB 1.811 20.849 19.000 0.065 0.000 1.281 72 A HN -0.177 nan 8.150 nan 0.000 0.402 73 V N 2.167 122.161 119.914 0.135 0.000 2.443 73 V HA 0.544 4.664 4.120 -0.001 0.000 0.293 73 V C -0.608 175.578 176.094 0.153 0.000 1.021 73 V CA -0.524 61.879 62.300 0.171 0.000 0.848 73 V CB 1.369 33.324 31.823 0.220 0.000 0.998 73 V HN 0.719 nan 8.190 nan 0.000 0.424 74 V N 3.902 123.914 119.914 0.164 0.000 2.495 74 V HA 0.381 4.501 4.120 -0.001 0.000 0.298 74 V C 0.225 176.422 176.094 0.171 0.000 1.031 74 V CA -0.794 61.591 62.300 0.142 0.000 0.871 74 V CB 1.940 33.829 31.823 0.110 0.000 0.988 74 V HN 0.930 nan 8.190 nan 0.000 0.432 75 N N 2.837 121.638 118.700 0.168 0.000 2.402 75 N HA 0.106 4.845 4.740 -0.001 0.000 0.259 75 N C -0.568 175.069 175.510 0.213 0.000 1.167 75 N CA -0.289 52.896 53.050 0.225 0.000 0.949 75 N CB 0.430 39.049 38.487 0.220 0.000 1.212 75 N HN 0.854 nan 8.380 nan 0.000 0.493 76 D N 3.426 123.970 120.400 0.240 0.000 2.253 76 D HA 0.247 4.886 4.640 -0.001 0.000 0.249 76 D C -1.673 174.807 176.300 0.300 0.000 1.049 76 D CA -2.305 51.826 54.000 0.219 0.000 0.929 76 D CB 1.456 42.393 40.800 0.229 0.000 1.176 76 D HN 0.260 nan 8.370 nan 0.000 0.437 77 P HA -0.126 nan 4.420 nan 0.000 0.220 77 P C 0.540 178.021 177.300 0.301 0.000 1.144 77 P CA 1.219 64.456 63.100 0.229 0.000 0.800 77 P CB 0.195 31.975 31.700 0.133 0.000 0.772 78 R N -2.026 118.620 120.500 0.245 0.000 2.237 78 R HA 0.396 4.735 4.340 -0.001 0.000 0.195 78 R C 1.061 177.246 176.300 -0.192 0.000 0.956 78 R CA 0.643 56.784 56.100 0.069 0.000 1.029 78 R CB 0.289 30.524 30.300 -0.108 0.000 0.972 78 R HN 0.179 nan 8.270 nan 0.000 0.493 79 G N 0.925 109.608 108.800 -0.195 0.000 2.336 79 G HA2 0.030 3.989 3.960 -0.001 0.000 0.300 79 G HA3 0.030 3.989 3.960 -0.001 0.000 0.300 79 G C -3.144 171.750 174.900 -0.011 0.000 1.375 79 G CA -1.160 43.477 45.100 -0.772 0.000 0.885 79 G HN -0.253 nan 8.290 nan 0.000 0.599 80 P HA 0.358 nan 4.420 nan 0.000 0.270 80 P C -1.018 176.406 177.300 0.207 0.000 1.242 80 P CA 0.111 63.314 63.100 0.173 0.000 0.768 80 P CB 0.631 32.443 31.700 0.186 0.000 0.820 81 F N 6.685 126.600 119.950 -0.058 0.000 2.422 81 F HA 0.625 5.151 4.527 -0.001 0.000 0.333 81 F C -0.649 175.093 175.800 -0.097 0.000 1.095 81 F CA -0.792 57.010 58.000 -0.330 0.000 1.038 81 F CB 0.994 39.592 39.000 -0.670 0.000 1.156 81 F HN 0.287 nan 8.300 nan 0.000 0.483 82 F N 4.111 123.508 119.950 -0.922 0.000 2.629 82 F HA 0.846 5.372 4.527 -0.001 0.000 0.316 82 F C -2.182 173.220 175.800 -0.663 0.000 1.081 82 F CA -1.531 56.141 58.000 -0.546 0.000 0.954 82 F CB 1.210 40.008 39.000 -0.338 0.000 1.337 82 F HN 0.230 nan 8.300 nan 0.000 0.474 83 V N 1.913 121.437 119.914 -0.649 0.000 2.569 83 V HA 0.807 4.926 4.120 -0.001 0.000 0.301 83 V C -0.039 175.909 176.094 -0.244 0.000 1.044 83 V CA -0.234 61.694 62.300 -0.621 0.000 0.874 83 V CB 1.256 32.923 31.823 -0.260 0.000 1.002 83 V HN 1.270 nan 8.190 nan 0.000 0.424 84 G N 3.035 111.677 108.800 -0.264 0.000 2.600 84 G HA2 0.774 4.733 3.960 -0.001 0.000 0.303 84 G HA3 0.774 4.733 3.960 -0.001 0.000 0.303 84 G C -1.898 172.958 174.900 -0.074 0.000 1.253 84 G CA -0.749 44.349 45.100 -0.005 0.000 0.974 84 G HN 0.634 nan 8.290 nan 0.000 0.483 85 L N 0.071 121.216 121.223 -0.131 0.000 2.385 85 L HA 0.739 5.078 4.340 -0.001 0.000 0.273 85 L C -1.107 175.583 176.870 -0.301 0.000 0.990 85 L CA -0.653 54.020 54.840 -0.277 0.000 0.821 85 L CB 1.711 43.643 42.059 -0.212 0.000 1.279 85 L HN 0.410 nan 8.230 nan 0.000 0.412 86 I N 5.295 125.706 120.570 -0.264 0.000 2.382 86 I HA 0.642 4.811 4.170 -0.001 0.000 0.285 86 I C -0.277 175.775 176.117 -0.110 0.000 1.007 86 I CA -0.391 60.770 61.300 -0.231 0.000 1.142 86 I CB 1.855 39.786 38.000 -0.115 0.000 1.289 86 I HN 0.773 nan 8.210 nan 0.000 0.453 87 A N 5.591 128.423 122.820 0.020 0.000 2.709 87 A HA 0.605 4.924 4.320 -0.001 0.000 0.332 87 A C -0.930 176.807 177.584 0.256 0.000 1.241 87 A CA -0.377 51.769 52.037 0.182 0.000 0.782 87 A CB 0.858 20.055 19.000 0.329 0.000 1.109 87 A HN 0.758 nan 8.150 nan 0.000 0.472 88 C N 2.518 121.890 119.300 0.119 0.000 2.620 88 C HA 0.425 4.884 4.460 -0.001 0.000 0.356 88 C C 1.234 176.254 174.990 0.049 0.000 1.082 88 C CA -0.157 58.928 59.018 0.111 0.000 1.293 88 C CB 0.625 28.416 27.740 0.086 0.000 1.836 88 C HN 0.879 nan 8.230 nan 0.000 0.453 89 V N 5.066 125.008 119.914 0.047 0.000 2.649 89 V HA -0.078 4.041 4.120 -0.001 0.000 0.248 89 V C 2.025 178.125 176.094 0.010 0.000 1.054 89 V CA 2.100 64.412 62.300 0.021 0.000 1.073 89 V CB -0.128 31.707 31.823 0.020 0.000 0.699 89 V HN 0.970 nan 8.190 nan 0.000 0.463 90 Q N -0.531 119.280 119.800 0.019 0.000 2.079 90 Q HA -0.201 4.138 4.340 -0.001 0.000 0.200 90 Q C 2.195 178.192 176.000 -0.005 0.000 0.974 90 Q CA 1.885 57.694 55.803 0.010 0.000 0.840 90 Q CB -0.314 28.437 28.738 0.022 0.000 0.898 90 Q HN 0.570 nan 8.270 nan 0.000 0.430 91 L N 1.531 122.751 121.223 -0.004 0.000 2.042 91 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 91 L C 1.831 178.672 176.870 -0.049 0.000 1.076 91 L CA 1.825 56.649 54.840 -0.027 0.000 0.749 91 L CB -0.371 41.673 42.059 -0.026 0.000 0.893 91 L HN 0.157 nan 8.230 nan 0.000 0.432 92 E N -0.788 119.389 120.200 -0.039 0.000 2.012 92 E HA -0.231 4.119 4.350 -0.001 0.000 0.197 92 E C 2.203 178.775 176.600 -0.046 0.000 1.007 92 E CA 1.312 57.684 56.400 -0.046 0.000 0.816 92 E CB -0.195 29.487 29.700 -0.030 0.000 0.762 92 E HN 0.394 nan 8.360 nan 0.000 0.451 93 R N 0.699 121.179 120.500 -0.033 0.000 2.082 93 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 93 R C 2.528 178.802 176.300 -0.044 0.000 1.136 93 R CA 0.887 56.968 56.100 -0.032 0.000 0.935 93 R CB -1.409 28.879 30.300 -0.020 0.000 0.842 93 R HN 0.136 nan 8.270 nan 0.000 0.430 94 V N 1.715 121.602 119.914 -0.046 0.000 2.317 94 V HA -0.256 3.863 4.120 -0.001 0.000 0.251 94 V C 2.464 178.500 176.094 -0.096 0.000 1.065 94 V CA 1.724 63.986 62.300 -0.062 0.000 1.049 94 V CB -0.516 31.273 31.823 -0.057 0.000 0.651 94 V HN 0.106 nan 8.190 nan 0.000 0.450 95 L N -0.429 120.728 121.223 -0.109 0.000 2.023 95 L HA -0.093 4.246 4.340 -0.001 0.000 0.205 95 L C 2.432 179.242 176.870 -0.101 0.000 1.073 95 L CA 1.791 56.545 54.840 -0.144 0.000 0.745 95 L CB -0.994 40.978 42.059 -0.144 0.000 0.900 95 L HN 0.352 nan 8.230 nan 0.000 0.435 96 E N -1.197 118.960 120.200 -0.072 0.000 2.130 96 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 96 E C 1.930 178.503 176.600 -0.045 0.000 0.998 96 E CA 1.946 58.317 56.400 -0.049 0.000 0.806 96 E CB -0.060 29.617 29.700 -0.039 0.000 0.738 96 E HN 0.668 nan 8.360 nan 0.000 0.459 97 T N -1.901 112.624 114.554 -0.050 0.000 2.978 97 T HA 0.152 4.501 4.350 -0.001 0.000 0.262 97 T C 2.012 176.682 174.700 -0.050 0.000 1.063 97 T CA 0.641 62.715 62.100 -0.043 0.000 1.140 97 T CB 0.077 68.922 68.868 -0.038 0.000 0.886 97 T HN 0.130 nan 8.240 nan 0.000 0.470 98 A N 2.171 124.948 122.820 -0.071 0.000 1.898 98 A HA 0.545 4.865 4.320 -0.001 0.000 0.216 98 A C 1.914 179.462 177.584 -0.060 0.000 1.181 98 A CA 0.856 52.846 52.037 -0.080 0.000 0.620 98 A CB -1.213 17.708 19.000 -0.132 0.000 0.819 98 A HN 0.832 nan 8.150 nan 0.000 0.442 99 A N 0.803 123.589 122.820 -0.056 0.000 2.541 99 A HA 0.401 4.720 4.320 -0.001 0.000 0.293 99 A C 0.505 178.078 177.584 -0.018 0.000 1.307 99 A CA 0.154 52.176 52.037 -0.025 0.000 0.978 99 A CB -0.530 18.463 19.000 -0.011 0.000 1.111 99 A HN 0.262 nan 8.150 nan 0.000 0.535 100 S N 2.487 118.180 115.700 -0.012 0.000 3.513 100 S HA 0.355 4.824 4.470 -0.001 0.000 0.209 100 S C 0.868 175.464 174.600 -0.005 0.000 1.446 100 S CA 0.117 58.311 58.200 -0.010 0.000 1.150 100 S CB -0.473 62.722 63.200 -0.008 0.000 1.266 100 S HN 0.999 nan 8.310 nan 0.000 0.502 101 A N 1.121 123.936 122.820 -0.007 0.000 2.546 101 A HA 0.521 4.840 4.320 -0.001 0.000 0.243 101 A C 1.260 178.831 177.584 -0.021 0.000 1.063 101 A CA 0.332 52.363 52.037 -0.010 0.000 0.757 101 A CB 0.103 19.091 19.000 -0.021 0.000 0.991 101 A HN 0.652 nan 8.150 nan 0.000 0.503 102 A N 2.758 125.566 122.820 -0.020 0.000 1.919 102 A HA 0.573 4.892 4.320 -0.001 0.000 0.211 102 A C 1.089 178.643 177.584 -0.051 0.000 1.310 102 A CA 1.830 53.851 52.037 -0.026 0.000 0.651 102 A CB -0.687 18.304 19.000 -0.015 0.000 0.996 102 A HN 2.381 nan 8.150 nan 0.000 0.479 112 S N -0.946 114.753 115.700 -0.001 0.000 4.567 112 S HA 0.471 4.940 4.470 -0.001 0.000 0.167 112 S C 0.399 175.005 174.600 0.009 0.000 1.007 112 S CA 0.470 58.678 58.200 0.013 0.000 1.212 112 S CB 1.577 64.798 63.200 0.036 0.000 1.741 112 S HN 0.651 nan 8.310 nan 0.000 0.689 113 R N 1.166 121.675 120.500 0.015 0.000 3.701 113 R HA 0.263 4.602 4.340 -0.001 0.000 0.091 113 R C 0.745 177.046 176.300 0.002 0.000 0.544 113 R CA 0.146 56.250 56.100 0.008 0.000 0.409 113 R CB -0.411 29.898 30.300 0.015 0.000 0.500 113 R HN 0.191 nan 8.270 nan 0.000 0.332 114 E N 2.049 122.254 120.200 0.008 0.000 2.409 114 E HA -0.135 4.214 4.350 -0.001 0.000 0.198 114 E C 0.961 177.544 176.600 -0.028 0.000 1.024 114 E CA 1.417 57.813 56.400 -0.007 0.000 0.861 114 E CB 0.017 29.723 29.700 0.009 0.000 0.788 114 E HN 0.554 nan 8.360 nan 0.000 0.521 115 E N 0.613 120.819 120.200 0.011 0.000 2.152 115 E HA -0.066 4.283 4.350 -0.001 0.000 0.192 115 E C 2.186 178.776 176.600 -0.016 0.000 0.983 115 E CA 0.346 56.763 56.400 0.028 0.000 0.818 115 E CB 0.046 29.854 29.700 0.179 0.000 0.758 115 E HN 0.057 nan 8.360 nan 0.000 0.467 116 R N 0.615 121.116 120.500 0.001 0.000 2.096 116 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 116 R C 2.312 178.614 176.300 0.003 0.000 1.127 116 R CA 0.764 56.866 56.100 0.003 0.000 0.968 116 R CB -0.489 29.799 30.300 -0.020 0.000 0.861 116 R HN 0.211 nan 8.270 nan 0.000 0.440 117 L N 0.698 121.890 121.223 -0.052 0.000 2.056 117 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 117 L C 1.972 178.739 176.870 -0.172 0.000 1.078 117 L CA 1.547 56.333 54.840 -0.090 0.000 0.749 117 L CB -0.715 41.294 42.059 -0.083 0.000 0.901 117 L HN 0.048 nan 8.230 nan 0.000 0.433 118 L N -0.983 120.080 121.223 -0.268 0.000 2.046 118 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 118 L C 2.521 179.081 176.870 -0.517 0.000 1.077 118 L CA 1.980 56.512 54.840 -0.513 0.000 0.747 118 L CB -1.743 39.762 42.059 -0.923 0.000 0.896 118 L HN 0.488 nan 8.230 nan 0.000 0.432 119 Y N -0.759 119.246 120.300 -0.491 0.000 2.181 119 Y HA -0.255 4.295 4.550 -0.001 0.000 0.288 119 Y C 2.395 178.249 175.900 -0.077 0.000 1.146 119 Y CA 1.368 59.371 58.100 -0.161 0.000 1.164 119 Y CB -0.136 38.326 38.460 0.004 0.000 0.982 119 Y HN 0.060 nan 8.280 nan 0.000 0.515 120 L N 0.252 121.503 121.223 0.047 0.000 2.027 120 L HA -0.182 4.157 4.340 -0.001 0.000 0.206 120 L C 2.497 179.299 176.870 -0.115 0.000 1.074 120 L CA 1.710 56.547 54.840 -0.006 0.000 0.745 120 L CB -1.223 40.842 42.059 0.010 0.000 0.898 120 L HN 0.465 nan 8.230 nan 0.000 0.433 121 I N -1.400 119.033 120.570 -0.228 0.000 2.252 121 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 121 I C 2.137 178.030 176.117 -0.374 0.000 1.102 121 I CA 1.193 62.281 61.300 -0.353 0.000 1.385 121 I CB -0.054 37.592 38.000 -0.589 0.000 1.064 121 I HN 0.274 nan 8.210 nan 0.000 0.414 122 T N 1.097 115.454 114.554 -0.328 0.000 2.652 122 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 122 T C 1.481 176.223 174.700 0.069 0.000 1.039 122 T CA 2.354 64.452 62.100 -0.002 0.000 1.153 122 T CB -0.596 68.321 68.868 0.081 0.000 0.863 122 T HN 0.462 nan 8.240 nan 0.000 0.428 123 N N -0.393 118.305 118.700 -0.003 0.000 2.409 123 N HA 0.029 4.768 4.740 -0.001 0.000 0.179 123 N C 1.436 177.012 175.510 0.111 0.000 1.032 123 N CA 0.380 53.516 53.050 0.143 0.000 0.898 123 N CB -0.121 38.411 38.487 0.076 0.000 0.971 123 N HN 0.360 nan 8.380 nan 0.000 0.441 124 Y N 0.587 120.855 120.300 -0.053 0.000 2.269 124 Y HA 0.259 4.808 4.550 -0.002 0.000 0.294 124 Y C 0.284 176.140 175.900 -0.074 0.000 1.120 124 Y CA 0.795 58.856 58.100 -0.064 0.000 1.159 124 Y CB 0.383 38.803 38.460 -0.067 0.000 1.024 124 Y HN -0.100 nan 8.280 nan 0.000 0.532 125 L N 2.869 124.112 121.223 0.033 0.000 2.709 125 L HA 0.270 4.610 4.340 -0.001 0.000 0.236 125 L C -1.898 175.059 176.870 0.144 0.000 1.266 125 L CA -1.245 53.612 54.840 0.029 0.000 0.987 125 L CB 1.046 43.163 42.059 0.097 0.000 1.306 125 L HN 0.045 nan 8.230 nan 0.000 0.467 126 P HA 0.021 nan 4.420 nan 0.000 0.236 126 P C 0.332 177.670 177.300 0.062 0.000 1.177 126 P CA 0.463 63.620 63.100 0.095 0.000 0.773 126 P CB 0.613 32.315 31.700 0.003 0.000 0.878 127 S N -0.514 115.194 115.700 0.015 0.000 2.648 127 S HA 0.542 5.012 4.470 -0.001 0.000 0.305 127 S C 0.008 174.598 174.600 -0.017 0.000 1.094 127 S CA -0.665 57.533 58.200 -0.003 0.000 0.983 127 S CB 2.050 65.226 63.200 -0.040 0.000 1.101 127 S HN -0.101 nan 8.310 nan 0.000 0.514 128 V N -0.560 119.336 119.914 -0.030 0.000 3.019 128 V HA 0.954 5.073 4.120 -0.001 0.000 0.317 128 V C -0.273 175.745 176.094 -0.126 0.000 1.094 128 V CA -0.793 61.450 62.300 -0.095 0.000 1.000 128 V CB 1.679 33.428 31.823 -0.123 0.000 1.060 128 V HN 0.784 nan 8.190 nan 0.000 0.443 129 S N 1.767 117.352 115.700 -0.191 0.000 2.706 129 S HA 0.540 5.009 4.470 -0.001 0.000 0.270 129 S C -1.289 173.198 174.600 -0.189 0.000 1.163 129 S CA -0.462 57.653 58.200 -0.142 0.000 1.042 129 S CB 1.074 64.224 63.200 -0.083 0.000 1.079 129 S HN 1.090 nan 8.310 nan 0.000 0.474 130 L N 4.976 126.059 121.223 -0.233 0.000 2.305 130 L HA 0.683 5.022 4.340 -0.001 0.000 0.281 130 L C -0.258 176.449 176.870 -0.272 0.000 1.085 130 L CA 0.565 55.202 54.840 -0.339 0.000 0.813 130 L CB 1.395 43.169 42.059 -0.476 0.000 1.157 130 L HN 0.600 nan 8.230 nan 0.000 0.436 131 S N 2.507 117.994 115.700 -0.355 0.000 2.451 131 S HA 0.698 5.167 4.470 -0.001 0.000 0.301 131 S C -0.377 174.078 174.600 -0.243 0.000 1.116 131 S CA -0.575 57.416 58.200 -0.348 0.000 1.093 131 S CB 1.238 64.073 63.200 -0.608 0.000 1.017 131 S HN 0.796 nan 8.310 nan 0.000 0.482 132 T N -0.436 114.040 114.554 -0.129 0.000 2.856 132 T HA 0.818 5.167 4.350 -0.001 0.000 0.283 132 T C 0.167 174.868 174.700 0.002 0.000 1.008 132 T CA -0.952 61.146 62.100 -0.003 0.000 0.997 132 T CB 1.139 70.036 68.868 0.048 0.000 0.992 132 T HN 0.641 nan 8.240 nan 0.000 0.454 142 D N -1.228 119.148 120.400 -0.039 0.000 2.692 142 D HA 0.163 4.802 4.640 -0.001 0.000 0.303 142 D C 0.439 176.690 176.300 -0.082 0.000 1.278 142 D CA -0.484 53.486 54.000 -0.050 0.000 0.852 142 D CB 0.780 41.562 40.800 -0.029 0.000 1.375 142 D HN 0.297 nan 8.370 nan 0.000 0.453 143 R N -0.424 120.030 120.500 -0.075 0.000 2.355 143 R HA -0.046 4.293 4.340 -0.001 0.000 0.219 143 R C 1.449 177.706 176.300 -0.071 0.000 1.107 143 R CA 1.582 57.627 56.100 -0.093 0.000 1.021 143 R CB -0.758 29.508 30.300 -0.057 0.000 0.852 143 R HN 0.676 nan 8.270 nan 0.000 0.475 144 T N -2.552 111.978 114.554 -0.039 0.000 3.145 144 T HA 0.110 4.459 4.350 -0.001 0.000 0.255 144 T C 1.570 176.286 174.700 0.027 0.000 1.039 144 T CA -0.323 61.778 62.100 0.002 0.000 0.928 144 T CB 0.085 68.960 68.868 0.013 0.000 1.029 144 T HN 0.002 nan 8.240 nan 0.000 0.554 145 L N 0.749 121.970 121.223 -0.004 0.000 2.017 145 L HA 0.286 4.625 4.340 -0.001 0.000 0.208 145 L C 0.174 177.206 176.870 0.270 0.000 1.073 145 L CA 1.349 56.235 54.840 0.077 0.000 0.745 145 L CB -0.662 41.405 42.059 0.014 0.000 0.894 145 L HN 0.230 nan 8.230 nan 0.000 0.432 146 F N 0.196 120.138 119.950 -0.012 0.000 2.494 146 F HA 0.279 4.805 4.527 -0.002 0.000 0.369 146 F C 1.303 177.091 175.800 -0.020 0.000 1.098 146 F CA -0.479 57.502 58.000 -0.033 0.000 1.154 146 F CB -0.371 38.609 39.000 -0.033 0.000 1.103 146 F HN 0.130 nan 8.300 nan 0.000 0.549 147 A N 4.020 126.911 122.820 0.118 0.000 1.850 147 A HA 0.146 4.465 4.320 -0.001 0.000 0.212 147 A C 0.173 177.861 177.584 0.174 0.000 1.208 147 A CA 1.487 53.594 52.037 0.116 0.000 0.609 147 A CB -0.332 18.721 19.000 0.088 0.000 0.860 147 A HN 0.864 nan 8.150 nan 0.000 0.448 148 H N -4.149 114.916 119.070 -0.008 0.000 2.904 148 H HA 0.544 5.100 4.556 -0.001 0.000 0.290 148 H C -1.052 174.201 175.328 -0.126 0.000 1.437 148 H CA -0.528 55.490 56.048 -0.051 0.000 1.147 148 H CB 1.038 30.792 29.762 -0.014 0.000 1.824 148 H HN 0.664 nan 8.280 nan 0.000 0.505 149 V N -0.472 119.393 119.914 -0.081 0.000 2.555 149 V HA 0.989 5.108 4.120 -0.001 0.000 0.302 149 V C -0.419 175.589 176.094 -0.144 0.000 1.038 149 V CA -0.187 61.957 62.300 -0.260 0.000 0.887 149 V CB 0.940 32.442 31.823 -0.535 0.000 0.991 149 V HN 1.326 nan 8.190 nan 0.000 0.434 150 A N 5.467 128.126 122.820 -0.267 0.000 2.331 150 A HA 0.849 5.169 4.320 -0.001 0.000 0.320 150 A C -0.938 176.495 177.584 -0.253 0.000 1.138 150 A CA -0.715 51.122 52.037 -0.334 0.000 0.790 150 A CB 1.257 19.729 19.000 -0.881 0.000 1.206 150 A HN 0.909 nan 8.150 nan 0.000 0.470 151 L N 1.893 123.028 121.223 -0.145 0.000 2.371 151 L HA 0.592 4.931 4.340 -0.001 0.000 0.272 151 L C 0.468 177.289 176.870 -0.083 0.000 1.124 151 L CA 0.025 54.833 54.840 -0.053 0.000 0.816 151 L CB 0.459 42.542 42.059 0.041 0.000 1.129 151 L HN 1.036 nan 8.230 nan 0.000 0.448 152 C N -0.179 119.080 119.300 -0.068 0.000 3.314 152 C HA 0.797 5.256 4.460 -0.001 0.000 0.344 152 C C 1.136 176.055 174.990 -0.119 0.000 1.461 152 C CA -0.400 58.560 59.018 -0.098 0.000 1.249 152 C CB 1.069 28.741 27.740 -0.113 0.000 1.632 152 C HN 0.844 nan 8.230 nan 0.000 0.452 153 A N 0.104 122.817 122.820 -0.179 0.000 1.874 153 A HA 0.444 4.763 4.320 -0.001 0.000 0.214 153 A C 0.672 178.135 177.584 -0.203 0.000 1.189 153 A CA 1.393 53.281 52.037 -0.248 0.000 0.615 153 A CB -0.200 18.605 19.000 -0.325 0.000 0.830 153 A HN 0.796 nan 8.150 nan 0.000 0.443 154 I N -0.676 119.801 120.570 -0.154 0.000 2.534 154 I HA 0.375 4.544 4.170 -0.001 0.000 0.286 154 I C 0.435 176.505 176.117 -0.079 0.000 1.094 154 I CA -0.295 60.932 61.300 -0.121 0.000 1.055 154 I CB 0.813 38.733 38.000 -0.133 0.000 1.225 154 I HN 0.189 nan 8.210 nan 0.000 0.435 155 G N 5.183 113.946 108.800 -0.060 0.000 2.580 155 G HA2 0.424 4.383 3.960 -0.001 0.000 0.278 155 G HA3 0.424 4.383 3.960 -0.001 0.000 0.278 155 G C 0.651 175.531 174.900 -0.033 0.000 1.212 155 G CA -0.364 44.710 45.100 -0.043 0.000 0.939 155 G HN 0.623 nan 8.290 nan 0.000 0.513 156 R N -0.789 119.696 120.500 -0.025 0.000 2.237 156 R HA 0.120 4.459 4.340 -0.001 0.000 0.195 156 R C 0.889 177.176 176.300 -0.022 0.000 0.956 156 R CA 0.106 56.192 56.100 -0.023 0.000 1.029 156 R CB 0.316 30.604 30.300 -0.020 0.000 0.972 156 R HN 0.337 nan 8.270 nan 0.000 0.493 157 R N 0.712 121.197 120.500 -0.025 0.000 2.573 157 R HA 0.262 4.601 4.340 -0.001 0.000 0.272 157 R C -0.310 175.982 176.300 -0.013 0.000 1.009 157 R CA -0.897 55.190 56.100 -0.021 0.000 1.059 157 R CB 0.858 31.140 30.300 -0.030 0.000 1.112 157 R HN -0.173 nan 8.270 nan 0.000 0.517 158 L N 0.473 121.690 121.223 -0.010 0.000 2.476 158 L HA 0.172 4.511 4.340 -0.001 0.000 0.255 158 L C 1.549 178.421 176.870 0.004 0.000 1.218 158 L CA 1.155 55.992 54.840 -0.005 0.000 0.819 158 L CB 0.307 42.361 42.059 -0.009 0.000 1.119 158 L HN 0.970 nan 8.230 nan 0.000 0.485 159 G N 0.106 108.916 108.800 0.017 0.000 2.244 159 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.274 159 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.274 159 G C 0.599 175.569 174.900 0.117 0.000 1.002 159 G CA 0.906 46.036 45.100 0.050 0.000 0.740 159 G HN 0.864 nan 8.290 nan 0.000 0.516 160 T N -1.003 113.601 114.554 0.082 0.000 3.607 160 T HA 0.619 4.968 4.350 -0.001 0.000 0.225 160 T C 0.481 175.239 174.700 0.098 0.000 0.904 160 T CA -0.511 61.647 62.100 0.096 0.000 0.962 160 T CB 0.308 69.194 68.868 0.030 0.000 1.221 160 T HN 0.219 nan 8.240 nan 0.000 0.641 161 I N 3.072 123.729 120.570 0.147 0.000 2.336 161 I HA 0.394 4.563 4.170 -0.001 0.000 0.292 161 I C 0.668 176.897 176.117 0.187 0.000 0.991 161 I CA -1.205 60.170 61.300 0.125 0.000 1.227 161 I CB 1.432 39.495 38.000 0.105 0.000 1.366 161 I HN 0.299 nan 8.210 nan 0.000 0.466 162 V N 3.854 123.834 119.914 0.109 0.000 3.211 162 V HA 0.748 4.867 4.120 -0.001 0.000 0.319 162 V C 0.082 176.193 176.094 0.028 0.000 1.096 162 V CA -0.328 62.002 62.300 0.050 0.000 1.029 162 V CB 1.759 33.481 31.823 -0.168 0.000 1.137 162 V HN 0.765 nan 8.190 nan 0.000 0.453 163 T N 1.333 115.873 114.554 -0.023 0.000 2.876 163 T HA 0.699 5.048 4.350 -0.001 0.000 0.289 163 T C -1.541 173.090 174.700 -0.116 0.000 1.014 163 T CA -0.005 62.131 62.100 0.059 0.000 0.986 163 T CB 1.206 70.221 68.868 0.245 0.000 1.021 163 T HN 0.654 nan 8.240 nan 0.000 0.458 164 Y N 1.200 121.568 120.300 0.112 0.000 2.425 164 Y HA 0.650 5.198 4.550 -0.002 0.000 0.344 164 Y C 0.269 176.238 175.900 0.115 0.000 0.969 164 Y CA -0.746 57.398 58.100 0.074 0.000 1.052 164 Y CB 1.845 40.311 38.460 0.009 0.000 1.215 164 Y HN 0.556 nan 8.280 nan 0.000 0.451 165 D N -0.564 120.011 120.400 0.291 0.000 2.671 165 D HA 0.120 4.759 4.640 -0.001 0.000 0.273 165 D C -0.096 176.378 176.300 0.289 0.000 1.264 165 D CA -0.246 53.910 54.000 0.260 0.000 0.788 165 D CB 2.288 43.233 40.800 0.242 0.000 1.324 165 D HN 0.566 nan 8.370 nan 0.000 0.424 166 T N -1.928 112.772 114.554 0.243 0.000 3.188 166 T HA 0.246 4.595 4.350 -0.001 0.000 0.250 166 T C 0.550 175.429 174.700 0.298 0.000 1.077 166 T CA -0.036 62.227 62.100 0.271 0.000 0.967 166 T CB -0.267 68.700 68.868 0.166 0.000 1.006 166 T HN 0.274 nan 8.240 nan 0.000 0.552 167 S N -0.065 115.740 115.700 0.175 0.000 2.536 167 S HA 0.482 4.952 4.470 -0.001 0.000 0.271 167 S C 0.482 174.856 174.600 -0.378 0.000 1.134 167 S CA -0.995 57.130 58.200 -0.124 0.000 0.897 167 S CB 1.809 64.986 63.200 -0.039 0.000 1.094 167 S HN 0.187 nan 8.310 nan 0.000 0.473 168 L N 1.832 122.557 121.223 -0.830 0.000 2.017 168 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 168 L C 1.709 178.443 176.870 -0.225 0.000 1.073 168 L CA 2.081 56.543 54.840 -0.630 0.000 0.745 168 L CB -0.504 41.192 42.059 -0.606 0.000 0.894 168 L HN 0.827 nan 8.230 nan 0.000 0.432 169 D N 0.197 120.494 120.400 -0.171 0.000 2.149 169 D HA -0.195 4.444 4.640 -0.001 0.000 0.198 169 D C 2.143 178.433 176.300 -0.016 0.000 0.990 169 D CA 1.526 55.484 54.000 -0.070 0.000 0.839 169 D CB -0.089 40.677 40.800 -0.057 0.000 0.948 169 D HN 0.541 nan 8.370 nan 0.000 0.460 170 A N 0.181 122.995 122.820 -0.010 0.000 2.016 170 A HA 0.168 4.487 4.320 -0.001 0.000 0.217 170 A C 2.181 179.820 177.584 0.090 0.000 1.162 170 A CA 1.542 53.608 52.037 0.047 0.000 0.662 170 A CB -0.330 18.710 19.000 0.067 0.000 0.812 170 A HN 0.217 nan 8.150 nan 0.000 0.450 171 A N 0.427 123.295 122.820 0.080 0.000 1.970 171 A HA 0.072 4.391 4.320 -0.001 0.000 0.216 171 A C 2.056 179.761 177.584 0.202 0.000 1.170 171 A CA 1.221 53.336 52.037 0.129 0.000 0.645 171 A CB -0.549 18.506 19.000 0.092 0.000 0.816 171 A HN 0.911 nan 8.150 nan 0.000 0.447 172 I N -3.704 116.957 120.570 0.153 0.000 3.030 172 I HA 0.205 4.374 4.170 -0.001 0.000 0.270 172 I C 2.154 178.437 176.117 0.277 0.000 1.211 172 I CA 1.008 62.458 61.300 0.249 0.000 1.479 172 I CB -0.272 37.786 38.000 0.097 0.000 1.105 172 I HN 0.131 nan 8.210 nan 0.000 0.447 173 A N 2.411 125.321 122.820 0.149 0.000 1.948 173 A HA -0.080 4.240 4.320 -0.001 0.000 0.220 173 A C -0.001 177.624 177.584 0.067 0.000 1.177 173 A CA 1.745 53.835 52.037 0.089 0.000 0.636 173 A CB -1.973 17.056 19.000 0.049 0.000 0.815 173 A HN 0.446 nan 8.150 nan 0.000 0.449 174 P HA 0.015 nan 4.420 nan 0.000 0.242 174 P C -0.315 176.819 177.300 -0.277 0.000 1.197 174 P CA 0.476 63.497 63.100 -0.130 0.000 0.765 174 P CB -0.098 31.478 31.700 -0.207 0.000 0.936 175 F N 0.182 120.129 119.950 -0.004 0.000 2.377 175 F HA 0.206 4.732 4.527 -0.001 0.000 0.360 175 F C 1.612 177.377 175.800 -0.057 0.000 1.147 175 F CA -0.384 57.608 58.000 -0.014 0.000 1.170 175 F CB 0.647 39.638 39.000 -0.014 0.000 1.339 175 F HN -0.255 nan 8.300 nan 0.000 0.552 176 R N 0.383 120.868 120.500 -0.025 0.000 2.210 176 R HA 0.024 4.363 4.340 -0.001 0.000 0.203 176 R C 0.150 176.513 176.300 0.106 0.000 1.010 176 R CA 0.576 56.657 56.100 -0.033 0.000 1.008 176 R CB -0.205 30.008 30.300 -0.144 0.000 0.923 176 R HN 0.494 nan 8.270 nan 0.000 0.469 177 H N 0.363 119.515 119.070 0.138 0.000 2.483 177 H HA 0.317 4.872 4.556 -0.001 0.000 0.224 177 H C -0.678 174.746 175.328 0.161 0.000 1.690 177 H CA -0.730 55.393 56.048 0.125 0.000 1.217 177 H CB -0.345 29.485 29.762 0.113 0.000 1.619 177 H HN -0.140 nan 8.280 nan 0.000 0.528 178 L N 1.405 122.737 121.223 0.182 0.000 2.381 178 L HA 0.218 4.557 4.340 -0.001 0.000 0.274 178 L C 0.104 176.977 176.870 0.004 0.000 0.988 178 L CA -0.591 54.270 54.840 0.036 0.000 0.824 178 L CB 1.750 43.712 42.059 -0.162 0.000 1.263 178 L HN 0.272 nan 8.230 nan 0.000 0.410 179 D N 5.192 125.595 120.400 0.005 0.000 2.488 179 D HA 0.012 4.651 4.640 -0.001 0.000 0.238 179 D C -1.761 174.520 176.300 -0.031 0.000 1.138 179 D CA -0.904 53.099 54.000 0.005 0.000 0.873 179 D CB 1.912 42.725 40.800 0.022 0.000 1.183 179 D HN 0.350 nan 8.370 nan 0.000 0.458 180 P HA -0.134 nan 4.420 nan 0.000 0.216 180 P C 0.870 178.154 177.300 -0.026 0.000 1.150 180 P CA 1.648 64.736 63.100 -0.020 0.000 0.837 180 P CB 0.166 31.863 31.700 -0.005 0.000 0.786 181 A N -0.947 121.864 122.820 -0.016 0.000 1.902 181 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 181 A C 2.216 179.785 177.584 -0.025 0.000 1.181 181 A CA 2.404 54.434 52.037 -0.011 0.000 0.623 181 A CB -1.883 17.120 19.000 0.004 0.000 0.818 181 A HN 0.152 nan 8.150 nan 0.000 0.443 182 T N 0.005 114.531 114.554 -0.047 0.000 2.684 182 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 182 T C 2.037 176.673 174.700 -0.107 0.000 1.036 182 T CA 1.736 63.785 62.100 -0.085 0.000 1.148 182 T CB -0.296 68.465 68.868 -0.178 0.000 0.863 182 T HN 0.550 nan 8.240 nan 0.000 0.436 183 R N 0.743 121.167 120.500 -0.127 0.000 2.080 183 R HA -0.097 4.243 4.340 -0.001 0.000 0.236 183 R C 2.574 178.843 176.300 -0.052 0.000 1.137 183 R CA 1.460 57.497 56.100 -0.104 0.000 0.943 183 R CB -0.332 29.915 30.300 -0.088 0.000 0.846 183 R HN 0.244 nan 8.270 nan 0.000 0.431 184 E N 0.016 120.194 120.200 -0.036 0.000 2.204 184 E HA -0.092 4.257 4.350 -0.001 0.000 0.195 184 E C 1.782 178.377 176.600 -0.009 0.000 0.990 184 E CA 1.343 57.732 56.400 -0.019 0.000 0.821 184 E CB -0.276 29.416 29.700 -0.013 0.000 0.750 184 E HN 0.437 nan 8.360 nan 0.000 0.477 185 G N -0.731 108.064 108.800 -0.007 0.000 2.459 185 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.213 185 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.213 185 G C 1.611 176.520 174.900 0.016 0.000 1.155 185 G CA 0.421 45.526 45.100 0.008 0.000 0.811 185 G HN 0.263 nan 8.290 nan 0.000 0.534 186 V N 0.423 120.345 119.914 0.013 0.000 2.809 186 V HA 0.022 4.141 4.120 -0.001 0.000 0.256 186 V C 2.810 178.911 176.094 0.011 0.000 1.080 186 V CA 1.414 63.732 62.300 0.030 0.000 1.102 186 V CB -0.316 31.546 31.823 0.064 0.000 0.705 186 V HN 0.307 nan 8.190 nan 0.000 0.475 187 R N -0.756 119.741 120.500 -0.005 0.000 2.093 187 R HA -0.012 4.327 4.340 -0.001 0.000 0.224 187 R C 2.547 178.845 176.300 -0.002 0.000 1.101 187 R CA 0.991 57.081 56.100 -0.016 0.000 0.979 187 R CB -0.327 29.958 30.300 -0.025 0.000 0.877 187 R HN 0.346 nan 8.270 nan 0.000 0.441 188 R N 1.476 121.980 120.500 0.006 0.000 2.062 188 R HA -0.131 4.208 4.340 -0.001 0.000 0.231 188 R C 1.785 178.098 176.300 0.023 0.000 1.136 188 R CA 1.657 57.765 56.100 0.013 0.000 0.948 188 R CB -0.025 30.283 30.300 0.012 0.000 0.845 188 R HN 0.275 nan 8.270 nan 0.000 0.430 189 E N 0.010 120.227 120.200 0.028 0.000 2.051 189 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 189 E C 1.972 178.600 176.600 0.047 0.000 0.991 189 E CA 1.235 57.658 56.400 0.039 0.000 0.799 189 E CB -0.182 29.545 29.700 0.045 0.000 0.748 189 E HN 0.415 nan 8.360 nan 0.000 0.449 190 A N 1.522 124.369 122.820 0.045 0.000 1.940 190 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 190 A C 2.377 180.004 177.584 0.071 0.000 1.176 190 A CA 1.855 53.929 52.037 0.062 0.000 0.631 190 A CB -0.641 18.388 19.000 0.049 0.000 0.814 190 A HN 0.307 nan 8.150 nan 0.000 0.446 191 A N -0.342 122.507 122.820 0.048 0.000 1.898 191 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 191 A C 1.938 179.554 177.584 0.053 0.000 1.181 191 A CA 1.539 53.605 52.037 0.048 0.000 0.620 191 A CB -0.457 18.560 19.000 0.028 0.000 0.819 191 A HN 0.642 nan 8.150 nan 0.000 0.442 192 E N -0.129 120.098 120.200 0.046 0.000 2.015 192 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 192 E C 2.391 179.024 176.600 0.055 0.000 0.991 192 E CA 0.909 57.336 56.400 0.045 0.000 0.802 192 E CB -0.365 29.358 29.700 0.038 0.000 0.759 192 E HN 0.566 nan 8.360 nan 0.000 0.447 193 A N 1.666 124.524 122.820 0.063 0.000 1.927 193 A HA -0.312 4.007 4.320 -0.001 0.000 0.220 193 A C 1.976 179.613 177.584 0.089 0.000 1.185 193 A CA 1.892 53.974 52.037 0.076 0.000 0.639 193 A CB -0.619 18.432 19.000 0.084 0.000 0.820 193 A HN 0.224 nan 8.150 nan 0.000 0.451 194 E N -0.423 119.835 120.200 0.097 0.000 2.110 194 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 194 E C 1.947 178.599 176.600 0.086 0.000 0.988 194 E CA 1.036 57.502 56.400 0.109 0.000 0.804 194 E CB -0.299 29.478 29.700 0.129 0.000 0.745 194 E HN 0.667 nan 8.360 nan 0.000 0.458 195 L N 0.542 121.806 121.223 0.068 0.000 2.081 195 L HA -0.271 4.068 4.340 -0.001 0.000 0.212 195 L C 2.507 179.404 176.870 0.045 0.000 1.080 195 L CA 1.122 55.993 54.840 0.051 0.000 0.754 195 L CB -0.579 41.505 42.059 0.042 0.000 0.893 195 L HN 0.173 nan 8.230 nan 0.000 0.433 196 A N 0.817 123.667 122.820 0.050 0.000 1.819 196 A HA -0.144 4.175 4.320 -0.001 0.000 0.215 196 A C 1.642 179.250 177.584 0.040 0.000 1.226 196 A CA 1.388 53.450 52.037 0.043 0.000 0.608 196 A CB -0.956 18.074 19.000 0.050 0.000 0.877 196 A HN 0.359 nan 8.150 nan 0.000 0.452 197 L N -0.520 120.743 121.223 0.066 0.000 2.855 197 L HA 0.441 4.781 4.340 -0.001 0.000 0.257 197 L C 0.642 177.545 176.870 0.054 0.000 1.206 197 L CA -0.023 54.854 54.840 0.062 0.000 1.042 197 L CB -2.620 39.535 42.059 0.161 0.000 1.321 197 L HN 0.280 nan 8.230 nan 0.000 0.417 198 A N 0.023 122.868 122.820 0.041 0.000 2.451 198 A HA 0.532 4.851 4.320 -0.001 0.000 0.266 198 A C 1.493 179.082 177.584 0.009 0.000 1.119 198 A CA 0.463 52.524 52.037 0.040 0.000 0.786 198 A CB -0.359 18.664 19.000 0.038 0.000 1.061 198 A HN 1.249 nan 8.150 nan 0.000 0.503 199 G N 1.826 110.632 108.800 0.011 0.000 2.258 199 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.233 199 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.233 199 G C 0.653 175.511 174.900 -0.070 0.000 1.006 199 G CA 0.184 45.273 45.100 -0.018 0.000 0.620 199 G HN 0.814 nan 8.290 nan 0.000 0.511 200 R N 1.562 121.988 120.500 -0.124 0.000 2.570 200 R HA 0.443 4.782 4.340 -0.001 0.000 0.277 200 R C -0.497 175.605 176.300 -0.330 0.000 1.039 200 R CA 0.968 56.862 56.100 -0.344 0.000 1.065 200 R CB 0.237 30.201 30.300 -0.559 0.000 0.964 200 R HN 0.272 nan 8.270 nan 0.000 0.428 201 T N 3.448 117.771 114.554 -0.385 0.000 2.893 201 T HA 0.414 4.763 4.350 -0.001 0.000 0.291 201 T C -0.540 174.013 174.700 -0.244 0.000 1.028 201 T CA -0.617 61.428 62.100 -0.091 0.000 0.995 201 T CB 1.377 70.229 68.868 -0.027 0.000 1.051 201 T HN 0.424 nan 8.240 nan 0.000 0.470 202 W N 0.843 122.134 121.300 -0.015 0.000 2.509 202 W HA 0.648 5.307 4.660 -0.002 0.000 0.351 202 W C -0.178 176.333 176.519 -0.013 0.000 1.107 202 W CA -1.098 56.239 57.345 -0.013 0.000 1.264 202 W CB 1.649 31.101 29.460 -0.013 0.000 1.312 202 W HN 0.687 nan 8.180 nan 0.000 0.608 203 A N 2.992 125.909 122.820 0.161 0.000 3.158 203 A HA 0.262 4.581 4.320 -0.001 0.000 0.302 203 A C -1.380 176.251 177.584 0.078 0.000 1.162 203 A CA -0.731 51.360 52.037 0.090 0.000 0.824 203 A CB 0.127 19.149 19.000 0.037 0.000 1.322 203 A HN 0.367 nan 8.150 nan 0.000 0.510 204 P HA 0.123 nan 4.420 nan 0.000 0.222 204 P C 0.790 178.117 177.300 0.045 0.000 1.147 204 P CA 1.643 64.785 63.100 0.070 0.000 0.790 204 P CB 0.157 31.899 31.700 0.070 0.000 0.780 205 G N -0.045 108.780 108.800 0.041 0.000 3.400 205 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.679 205 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.679 205 G C 0.338 175.261 174.900 0.038 0.000 1.239 205 G CA -0.431 44.688 45.100 0.033 0.000 1.049 205 G HN 0.140 nan 8.290 nan 0.000 0.539 206 V N -0.227 119.706 119.914 0.033 0.000 2.380 206 V HA -0.128 3.991 4.120 -0.001 0.000 0.251 206 V C 2.222 178.348 176.094 0.053 0.000 1.063 206 V CA 2.694 65.013 62.300 0.031 0.000 1.055 206 V CB -0.286 31.547 31.823 0.017 0.000 0.657 206 V HN 0.673 nan 8.190 nan 0.000 0.455 207 E N 1.175 121.421 120.200 0.077 0.000 2.106 207 E HA -0.026 4.324 4.350 -0.001 0.000 0.192 207 E C 2.452 179.192 176.600 0.234 0.000 0.984 207 E CA 1.726 58.226 56.400 0.166 0.000 0.806 207 E CB -0.877 28.917 29.700 0.157 0.000 0.750 207 E HN 0.736 nan 8.360 nan 0.000 0.458 208 A N 1.179 124.065 122.820 0.110 0.000 1.883 208 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 208 A C 2.410 180.054 177.584 0.100 0.000 1.186 208 A CA 1.229 53.314 52.037 0.080 0.000 0.624 208 A CB -0.802 18.221 19.000 0.038 0.000 0.822 208 A HN 0.212 nan 8.150 nan 0.000 0.444 209 L N -0.840 120.425 121.223 0.071 0.000 2.017 209 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 209 L C 2.864 179.759 176.870 0.042 0.000 1.073 209 L CA 1.890 56.758 54.840 0.047 0.000 0.745 209 L CB -0.733 41.341 42.059 0.024 0.000 0.894 209 L HN 0.386 nan 8.230 nan 0.000 0.432 210 T N -2.047 112.531 114.554 0.041 0.000 2.708 210 T HA -0.201 4.149 4.350 -0.001 0.000 0.266 210 T C 1.781 176.455 174.700 -0.044 0.000 1.037 210 T CA 1.157 63.241 62.100 -0.027 0.000 1.146 210 T CB -0.327 68.503 68.868 -0.062 0.000 0.865 210 T HN 0.402 nan 8.240 nan 0.000 0.435 211 H N 0.613 119.686 119.070 0.006 0.000 2.357 211 H HA -0.028 4.528 4.556 0.000 0.000 0.301 211 H C 2.589 177.930 175.328 0.021 0.000 1.082 211 H CA 1.612 57.668 56.048 0.012 0.000 1.342 211 H CB -0.371 29.398 29.762 0.010 0.000 1.389 211 H HN 0.305 nan 8.280 nan 0.000 0.511 212 T N 1.484 116.120 114.554 0.138 0.000 2.746 212 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 212 T C 2.361 177.112 174.700 0.086 0.000 1.039 212 T CA 0.755 62.909 62.100 0.090 0.000 1.142 212 T CB -0.232 68.676 68.868 0.067 0.000 0.866 212 T HN 0.196 nan 8.240 nan 0.000 0.444 213 L N 0.368 121.642 121.223 0.086 0.000 2.156 213 L HA 0.083 4.423 4.340 -0.001 0.000 0.208 213 L C 2.454 179.418 176.870 0.157 0.000 1.095 213 L CA 0.622 55.552 54.840 0.150 0.000 0.770 213 L CB -0.457 41.645 42.059 0.071 0.000 0.914 213 L HN 0.254 nan 8.230 nan 0.000 0.439 214 L N -0.819 120.445 121.223 0.068 0.000 2.027 214 L HA -0.226 4.113 4.340 -0.001 0.000 0.206 214 L C 2.767 179.676 176.870 0.064 0.000 1.074 214 L CA 1.540 56.410 54.840 0.049 0.000 0.745 214 L CB -0.136 41.913 42.059 -0.017 0.000 0.898 214 L HN 0.260 nan 8.230 nan 0.000 0.433 215 S N -0.911 114.827 115.700 0.063 0.000 2.374 215 S HA -0.223 4.246 4.470 -0.001 0.000 0.227 215 S C 1.834 176.453 174.600 0.033 0.000 1.037 215 S CA 2.146 60.377 58.200 0.050 0.000 1.024 215 S CB -0.235 63.000 63.200 0.058 0.000 0.861 215 S HN 0.558 nan 8.310 nan 0.000 0.456 216 T N 1.688 116.267 114.554 0.042 0.000 2.759 216 T HA -0.030 4.319 4.350 -0.001 0.000 0.269 216 T C 1.960 176.623 174.700 -0.062 0.000 1.042 216 T CA 1.371 63.460 62.100 -0.018 0.000 1.140 216 T CB -0.564 68.294 68.868 -0.017 0.000 0.864 216 T HN 0.537 nan 8.240 nan 0.000 0.455 217 A N 0.740 123.567 122.820 0.011 0.000 1.855 217 A HA 0.036 4.356 4.320 -0.001 0.000 0.213 217 A C 2.569 180.150 177.584 -0.005 0.000 1.195 217 A CA 1.019 53.058 52.037 0.003 0.000 0.610 217 A CB -0.987 18.079 19.000 0.110 0.000 0.837 217 A HN 0.311 nan 8.150 nan 0.000 0.444 218 V N 1.452 121.375 119.914 0.015 0.000 2.332 218 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 218 V C 2.040 178.131 176.094 -0.004 0.000 1.055 218 V CA 2.140 64.445 62.300 0.009 0.000 1.038 218 V CB -0.888 30.945 31.823 0.018 0.000 0.651 218 V HN 0.553 nan 8.190 nan 0.000 0.450 219 N N 0.320 119.014 118.700 -0.010 0.000 2.494 219 N HA -0.039 4.700 4.740 -0.001 0.000 0.182 219 N C 1.121 176.610 175.510 -0.036 0.000 1.076 219 N CA 0.666 53.706 53.050 -0.017 0.000 0.908 219 N CB -0.130 38.350 38.487 -0.012 0.000 0.967 219 N HN 0.564 nan 8.380 nan 0.000 0.449 220 N N 0.551 119.219 118.700 -0.053 0.000 2.200 220 N HA 0.101 4.840 4.740 -0.001 0.000 0.224 220 N C 1.580 177.050 175.510 -0.066 0.000 1.179 220 N CA -0.038 52.966 53.050 -0.076 0.000 0.877 220 N CB 0.513 38.924 38.487 -0.127 0.000 1.072 220 N HN 0.369 nan 8.380 nan 0.000 0.519 221 M N -1.257 118.319 119.600 -0.039 0.000 2.175 221 M HA 0.070 4.549 4.480 -0.001 0.000 0.264 221 M C 1.356 177.644 176.300 -0.021 0.000 1.063 221 M CA 1.423 56.709 55.300 -0.024 0.000 1.119 221 M CB -0.264 32.332 32.600 -0.008 0.000 1.377 221 M HN -0.112 nan 8.290 nan 0.000 0.415 222 M N 0.965 120.552 119.600 -0.021 0.000 2.682 222 M HA 0.218 4.697 4.480 -0.001 0.000 0.235 222 M C -0.050 176.237 176.300 -0.022 0.000 1.114 222 M CA 0.221 55.511 55.300 -0.016 0.000 1.053 222 M CB -1.037 31.555 32.600 -0.013 0.000 1.599 222 M HN 0.294 nan 8.290 nan 0.000 0.520 223 L N 1.795 122.997 121.223 -0.035 0.000 2.313 223 L HA 0.173 4.512 4.340 -0.001 0.000 0.282 223 L C 0.463 177.315 176.870 -0.029 0.000 1.092 223 L CA 0.187 55.001 54.840 -0.043 0.000 0.831 223 L CB 0.393 42.408 42.059 -0.074 0.000 1.159 223 L HN -0.025 nan 8.230 nan 0.000 0.442 224 R N 4.400 124.890 120.500 -0.017 0.000 2.288 224 R HA 0.068 4.407 4.340 -0.001 0.000 0.330 224 R C -0.319 175.982 176.300 0.003 0.000 1.069 224 R CA -0.077 56.023 56.100 -0.001 0.000 0.941 224 R CB -0.452 29.850 30.300 0.003 0.000 0.998 224 R HN 0.746 nan 8.270 nan 0.000 0.452 225 D N 3.063 123.475 120.400 0.020 0.000 3.301 225 D HA -0.208 4.431 4.640 -0.001 0.000 0.220 225 D C 0.888 177.190 176.300 0.003 0.000 1.173 225 D CA 0.672 54.703 54.000 0.051 0.000 0.974 225 D CB 0.252 41.098 40.800 0.076 0.000 0.853 225 D HN 0.729 nan 8.370 nan 0.000 0.396 226 R N 1.578 122.020 120.500 -0.097 0.000 2.189 226 R HA -0.098 4.241 4.340 -0.001 0.000 0.218 226 R C 1.834 178.005 176.300 -0.215 0.000 1.074 226 R CA 1.002 56.975 56.100 -0.212 0.000 0.991 226 R CB -0.476 29.606 30.300 -0.364 0.000 0.883 226 R HN 0.473 nan 8.270 nan 0.000 0.457 227 W N 1.496 122.788 121.300 -0.013 0.000 2.525 227 W HA 0.035 4.695 4.660 -0.001 0.000 0.259 227 W C 2.244 178.760 176.519 -0.005 0.000 1.253 227 W CA 0.884 58.223 57.345 -0.010 0.000 1.262 227 W CB 0.134 29.591 29.460 -0.005 0.000 1.122 227 W HN 0.103 nan 8.180 nan 0.000 0.607 228 S N 0.554 116.359 115.700 0.175 0.000 2.345 228 S HA -0.128 4.342 4.470 -0.001 0.000 0.219 228 S C 1.845 176.488 174.600 0.071 0.000 1.031 228 S CA 1.097 59.363 58.200 0.109 0.000 0.984 228 S CB -0.554 62.689 63.200 0.071 0.000 0.874 228 S HN 0.165 nan 8.310 nan 0.000 0.451 229 L N 1.224 122.465 121.223 0.030 0.000 2.012 229 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 229 L C 2.365 179.244 176.870 0.015 0.000 1.073 229 L CA 1.063 55.905 54.840 0.004 0.000 0.748 229 L CB -1.111 40.926 42.059 -0.036 0.000 0.891 229 L HN 0.200 nan 8.230 nan 0.000 0.431 230 V N 0.484 120.406 119.914 0.014 0.000 2.287 230 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 230 V C 2.851 179.006 176.094 0.102 0.000 1.053 230 V CA 1.983 64.311 62.300 0.047 0.000 1.027 230 V CB -0.999 30.856 31.823 0.053 0.000 0.646 230 V HN 0.502 nan 8.190 nan 0.000 0.447 231 A N -0.729 122.171 122.820 0.134 0.000 1.902 231 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 231 A C 2.324 179.947 177.584 0.065 0.000 1.181 231 A CA 1.987 54.087 52.037 0.106 0.000 0.623 231 A CB -0.522 18.542 19.000 0.107 0.000 0.818 231 A HN 0.609 nan 8.150 nan 0.000 0.443 232 E N -0.299 119.934 120.200 0.056 0.000 2.051 232 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 232 E C 2.111 178.732 176.600 0.035 0.000 0.991 232 E CA 0.986 57.409 56.400 0.039 0.000 0.799 232 E CB -0.087 29.632 29.700 0.031 0.000 0.748 232 E HN 0.535 nan 8.360 nan 0.000 0.449 233 R N 0.117 120.639 120.500 0.036 0.000 2.236 233 R HA -0.021 4.318 4.340 -0.001 0.000 0.208 233 R C 2.413 178.745 176.300 0.054 0.000 1.036 233 R CA 0.410 56.533 56.100 0.038 0.000 1.001 233 R CB -0.266 30.052 30.300 0.029 0.000 0.896 233 R HN 0.159 nan 8.270 nan 0.000 0.464 234 R N 1.623 122.153 120.500 0.050 0.000 2.090 234 R HA -0.029 4.311 4.340 -0.001 0.000 0.228 234 R C 1.972 178.283 176.300 0.018 0.000 1.110 234 R CA 0.994 57.116 56.100 0.036 0.000 0.973 234 R CB 0.072 30.393 30.300 0.035 0.000 0.869 234 R HN 0.108 nan 8.270 nan 0.000 0.440 235 R N 0.347 120.862 120.500 0.026 0.000 2.066 235 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 235 R C 2.428 178.755 176.300 0.046 0.000 1.131 235 R CA 1.817 57.933 56.100 0.027 0.000 0.955 235 R CB -0.283 30.036 30.300 0.032 0.000 0.851 235 R HN 0.411 nan 8.270 nan 0.000 0.432 236 Q N 0.198 120.024 119.800 0.043 0.000 2.181 236 Q HA -0.111 4.228 4.340 -0.001 0.000 0.205 236 Q C 1.966 177.992 176.000 0.044 0.000 0.980 236 Q CA 1.594 57.419 55.803 0.036 0.000 0.862 236 Q CB -0.099 28.648 28.738 0.016 0.000 0.905 236 Q HN 0.354 nan 8.270 nan 0.000 0.429 237 A N 0.152 123.021 122.820 0.082 0.000 2.119 237 A HA 0.246 4.566 4.320 -0.001 0.000 0.216 237 A C 1.576 179.289 177.584 0.215 0.000 1.152 237 A CA 0.788 52.943 52.037 0.197 0.000 0.708 237 A CB -0.326 18.876 19.000 0.336 0.000 0.805 237 A HN 0.462 nan 8.150 nan 0.000 0.460 238 G N -0.757 108.073 108.800 0.049 0.000 2.160 238 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.244 238 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.244 238 G C 0.013 174.737 174.900 -0.294 0.000 1.022 238 G CA 0.258 45.227 45.100 -0.218 0.000 0.741 238 G HN 0.471 nan 8.290 nan 0.000 0.508 239 I N 0.890 121.313 120.570 -0.245 0.000 2.395 239 I HA 0.575 4.744 4.170 -0.001 0.000 0.289 239 I C 0.647 176.620 176.117 -0.240 0.000 1.023 239 I CA 0.335 61.396 61.300 -0.399 0.000 1.350 239 I CB 1.466 39.223 38.000 -0.406 0.000 1.409 239 I HN 0.442 nan 8.210 nan 0.000 0.507 240 A N 4.412 127.098 122.820 -0.224 0.000 2.589 240 A HA 0.918 5.238 4.320 -0.001 0.000 0.296 240 A C -0.313 177.215 177.584 -0.093 0.000 1.062 240 A CA 0.094 52.054 52.037 -0.128 0.000 0.686 240 A CB 1.679 20.610 19.000 -0.115 0.000 1.282 240 A HN 1.069 nan 8.150 nan 0.000 0.404 241 G N -0.301 108.473 108.800 -0.044 0.000 2.315 241 G HA2 0.335 4.295 3.960 -0.001 0.000 0.296 241 G HA3 0.335 4.295 3.960 -0.001 0.000 0.296 241 G C -0.994 173.939 174.900 0.055 0.000 1.289 241 G CA -0.268 44.828 45.100 -0.006 0.000 0.996 241 G HN 1.654 nan 8.290 nan 0.000 0.487 242 H N 1.696 120.718 119.070 -0.080 0.000 2.855 242 H HA 0.545 5.100 4.556 -0.001 0.000 0.238 242 H C 1.317 176.559 175.328 -0.143 0.000 1.847 242 H CA 0.691 56.678 56.048 -0.101 0.000 1.368 242 H CB -0.681 29.019 29.762 -0.103 0.000 1.758 242 H HN 0.768 nan 8.280 nan 0.000 0.546 243 T N -1.456 113.035 114.554 -0.104 0.000 2.899 243 T HA 0.057 4.406 4.350 -0.001 0.000 0.284 243 T C 1.174 175.777 174.700 -0.162 0.000 1.004 243 T CA -0.567 61.466 62.100 -0.111 0.000 1.043 243 T CB 0.666 69.523 68.868 -0.017 0.000 1.013 243 T HN 0.364 nan 8.240 nan 0.000 0.518 244 Y N -0.061 120.232 120.300 -0.012 0.000 2.457 244 Y HA 0.207 4.756 4.550 -0.001 0.000 0.292 244 Y C 1.332 177.213 175.900 -0.032 0.000 1.125 244 Y CA -0.324 57.779 58.100 0.006 0.000 1.254 244 Y CB -0.198 38.291 38.460 0.048 0.000 1.012 244 Y HN 0.433 nan 8.280 nan 0.000 0.555 245 L N 1.733 123.050 121.223 0.156 0.000 2.615 245 L HA -0.052 4.288 4.340 -0.001 0.000 0.271 245 L C 0.619 177.516 176.870 0.044 0.000 1.183 245 L CA 0.136 55.050 54.840 0.124 0.000 0.933 245 L CB 0.527 42.675 42.059 0.147 0.000 1.199 245 L HN 0.110 nan 8.230 nan 0.000 0.487 246 Q N 3.868 123.644 119.800 -0.041 0.000 2.292 246 Q HA 0.550 4.889 4.340 -0.001 0.000 0.247 246 Q C -0.375 175.455 176.000 -0.283 0.000 0.911 246 Q CA 0.501 56.177 55.803 -0.211 0.000 0.948 246 Q CB -0.033 28.488 28.738 -0.362 0.000 1.093 246 Q HN 0.796 nan 8.270 nan 0.000 0.428 247 A N 0.000 122.793 122.820 -0.046 0.000 2.254 247 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 247 A CA 0.000 52.063 52.037 0.044 0.000 0.836 247 A CB 0.000 19.197 19.000 0.328 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486