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 3b81_1_A DATA FIRST_RESID 6 DATA SEQUENCE INFNNKRTEL ANKIWDIFIA NGYENTTLAF IINKLGISKG ALYHYFSSKE DATA SEQUENCE ECADAAIENR VAFFSNEVLK ESEEGLNSIE RLKKILLAGI XXXXXXXXXX DATA SEQUENCE XINSPSNKIF HQKLXVAIIK YFAPIYADII SQGNEEGVFK VKYPLETAEI DATA SEQUENCE ILTLSHFYLD EDLFKWKKED XSLKLTAFKE TLIKILDADE DTFD 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.182 176.117 0.109 0.000 1.063 6 I CA 0.000 61.358 61.300 0.098 0.000 1.566 6 I CB 0.000 38.041 38.000 0.068 0.000 1.214 7 N N 0.690 119.476 118.700 0.142 0.000 2.516 7 N HA 0.083 4.819 4.740 -0.006 0.000 0.197 7 N C 1.675 177.293 175.510 0.180 0.000 1.064 7 N CA 0.379 53.508 53.050 0.132 0.000 0.866 7 N CB 0.521 39.077 38.487 0.116 0.000 1.255 7 N HN 0.154 nan 8.380 nan 0.000 0.447 8 F N 2.523 122.523 119.950 0.084 0.000 2.147 8 F HA -0.191 4.330 4.527 -0.011 0.000 0.301 8 F C 1.590 177.432 175.800 0.070 0.000 1.084 8 F CA 1.624 59.705 58.000 0.135 0.000 1.268 8 F CB -0.262 38.803 39.000 0.108 0.000 1.009 8 F HN 0.033 nan 8.300 nan 0.000 0.486 9 N N 0.785 119.622 118.700 0.230 0.000 2.142 9 N HA -0.183 4.553 4.740 -0.006 0.000 0.186 9 N C 1.417 176.905 175.510 -0.036 0.000 1.023 9 N CA 1.448 54.554 53.050 0.093 0.000 0.852 9 N CB -0.709 37.861 38.487 0.140 0.000 0.998 9 N HN 0.337 nan 8.380 nan 0.000 0.424 10 N N 0.734 119.425 118.700 -0.016 0.000 2.104 10 N HA -0.151 4.586 4.740 -0.006 0.000 0.190 10 N C 1.950 177.387 175.510 -0.121 0.000 1.024 10 N CA 1.878 54.903 53.050 -0.042 0.000 0.853 10 N CB -0.526 37.956 38.487 -0.008 0.000 1.008 10 N HN 0.484 nan 8.380 nan 0.000 0.424 11 K N 1.631 121.916 120.400 -0.191 0.000 2.031 11 K HA -0.009 4.307 4.320 -0.006 0.000 0.205 11 K C 2.167 178.410 176.600 -0.595 0.000 1.049 11 K CA 1.355 57.447 56.287 -0.326 0.000 0.939 11 K CB -0.794 31.543 32.500 -0.272 0.000 0.717 11 K HN 0.220 nan 8.250 nan 0.000 0.438 12 R N 0.637 120.651 120.500 -0.809 0.000 2.091 12 R HA -0.146 4.190 4.340 -0.006 0.000 0.238 12 R C 2.678 178.816 176.300 -0.271 0.000 1.136 12 R CA 2.475 58.088 56.100 -0.811 0.000 0.959 12 R CB -0.530 29.336 30.300 -0.724 0.000 0.856 12 R HN 0.654 nan 8.270 nan 0.000 0.437 13 T N -2.532 111.921 114.554 -0.168 0.000 2.985 13 T HA 0.003 4.349 4.350 -0.006 0.000 0.266 13 T C 2.039 176.699 174.700 -0.067 0.000 1.076 13 T CA 1.269 63.337 62.100 -0.054 0.000 1.135 13 T CB -0.128 68.724 68.868 -0.027 0.000 0.890 13 T HN 0.477 nan 8.240 nan 0.000 0.480 14 E N 1.707 121.839 120.200 -0.113 0.000 2.072 14 E HA 0.091 4.437 4.350 -0.006 0.000 0.191 14 E C 2.208 178.765 176.600 -0.072 0.000 0.985 14 E CA 1.311 57.654 56.400 -0.096 0.000 0.801 14 E CB -0.996 28.640 29.700 -0.106 0.000 0.750 14 E HN 0.688 nan 8.360 nan 0.000 0.452 15 L N -0.327 120.844 121.223 -0.086 0.000 2.044 15 L HA 0.010 4.346 4.340 -0.006 0.000 0.205 15 L C 3.187 180.086 176.870 0.047 0.000 1.075 15 L CA 0.989 55.822 54.840 -0.011 0.000 0.747 15 L CB -0.431 41.645 42.059 0.028 0.000 0.903 15 L HN 0.445 nan 8.230 nan 0.000 0.435 16 A N 0.344 123.230 122.820 0.110 0.000 1.917 16 A HA -0.309 4.007 4.320 -0.006 0.000 0.219 16 A C 2.128 179.775 177.584 0.106 0.000 1.182 16 A CA 2.330 54.436 52.037 0.115 0.000 0.633 16 A CB -1.025 18.073 19.000 0.164 0.000 0.819 16 A HN 0.581 nan 8.150 nan 0.000 0.448 17 N N -0.480 118.250 118.700 0.049 0.000 2.104 17 N HA -0.195 4.541 4.740 -0.006 0.000 0.190 17 N C 1.745 177.311 175.510 0.094 0.000 1.024 17 N CA 1.645 54.717 53.050 0.036 0.000 0.853 17 N CB -0.165 38.284 38.487 -0.063 0.000 1.008 17 N HN 0.543 nan 8.380 nan 0.000 0.424 18 K N 0.337 120.758 120.400 0.034 0.000 2.103 18 K HA -0.011 4.305 4.320 -0.006 0.000 0.204 18 K C 2.164 178.756 176.600 -0.013 0.000 1.052 18 K CA 0.728 57.021 56.287 0.009 0.000 0.945 18 K CB 0.032 32.514 32.500 -0.030 0.000 0.722 18 K HN 0.255 nan 8.250 nan 0.000 0.443 19 I N 0.540 121.088 120.570 -0.037 0.000 2.252 19 I HA -0.281 3.885 4.170 -0.006 0.000 0.245 19 I C 2.361 178.433 176.117 -0.074 0.000 1.102 19 I CA 0.930 62.120 61.300 -0.184 0.000 1.385 19 I CB -0.321 37.530 38.000 -0.249 0.000 1.064 19 I HN 0.439 nan 8.210 nan 0.000 0.414 20 W N 2.845 124.155 121.300 0.018 0.000 2.301 20 W HA -0.296 4.360 4.660 -0.008 0.000 0.325 20 W C 1.947 178.519 176.519 0.089 0.000 1.250 20 W CA 2.071 59.510 57.345 0.158 0.000 1.261 20 W CB -0.503 29.032 29.460 0.125 0.000 1.157 20 W HN 0.227 nan 8.180 nan 0.000 0.473 21 D N 0.636 121.106 120.400 0.116 0.000 2.149 21 D HA -0.206 4.431 4.640 -0.006 0.000 0.198 21 D C 2.156 178.390 176.300 -0.111 0.000 0.990 21 D CA 2.078 56.075 54.000 -0.006 0.000 0.839 21 D CB -0.664 40.182 40.800 0.076 0.000 0.948 21 D HN 0.312 nan 8.370 nan 0.000 0.460 22 I N 0.024 120.518 120.570 -0.127 0.000 2.202 22 I HA -0.245 3.921 4.170 -0.006 0.000 0.242 22 I C 2.105 178.117 176.117 -0.176 0.000 1.091 22 I CA 0.715 61.934 61.300 -0.134 0.000 1.368 22 I CB -0.196 37.691 38.000 -0.189 0.000 1.058 22 I HN -0.129 nan 8.210 nan 0.000 0.410 23 F N 0.465 120.265 119.950 -0.250 0.000 2.186 23 F HA -0.181 4.342 4.527 -0.006 0.000 0.299 23 F C 2.364 177.833 175.800 -0.551 0.000 1.090 23 F CA 1.035 58.773 58.000 -0.437 0.000 1.307 23 F CB -0.576 38.055 39.000 -0.615 0.000 1.019 23 F HN -0.043 nan 8.300 nan 0.000 0.489 24 I N -0.020 120.302 120.570 -0.412 0.000 2.163 24 I HA -0.206 3.961 4.170 -0.006 0.000 0.240 24 I C 2.649 178.628 176.117 -0.228 0.000 1.081 24 I CA 1.511 62.560 61.300 -0.418 0.000 1.353 24 I CB -1.847 35.822 38.000 -0.552 0.000 1.054 24 I HN 0.049 nan 8.210 nan 0.000 0.407 25 A N 0.074 122.792 122.820 -0.170 0.000 2.019 25 A HA -0.203 4.113 4.320 -0.006 0.000 0.219 25 A C 2.139 179.661 177.584 -0.102 0.000 1.164 25 A CA 1.858 53.835 52.037 -0.099 0.000 0.644 25 A CB -0.594 18.375 19.000 -0.052 0.000 0.805 25 A HN 0.550 nan 8.150 nan 0.000 0.449 26 N N -1.428 117.192 118.700 -0.133 0.000 2.210 26 N HA 0.250 4.987 4.740 -0.006 0.000 0.203 26 N C 0.425 175.815 175.510 -0.200 0.000 1.175 26 N CA 0.833 53.770 53.050 -0.188 0.000 0.894 26 N CB 0.841 39.160 38.487 -0.279 0.000 1.041 26 N HN 0.561 nan 8.380 nan 0.000 0.506 27 G N 0.946 109.640 108.800 -0.176 0.000 2.721 27 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.686 27 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.686 27 G C -0.161 174.655 174.900 -0.140 0.000 1.236 27 G CA -0.085 44.910 45.100 -0.173 0.000 0.786 27 G HN 0.302 nan 8.290 nan 0.000 0.616 28 Y N 0.601 120.683 120.300 -0.365 0.000 2.133 28 Y HA -0.036 4.510 4.550 -0.007 0.000 0.287 28 Y C 2.682 178.459 175.900 -0.206 0.000 1.134 28 Y CA 2.603 60.436 58.100 -0.446 0.000 1.133 28 Y CB -0.134 37.888 38.460 -0.730 0.000 0.987 28 Y HN 0.863 nan 8.280 nan 0.000 0.502 29 E N -0.012 120.089 120.200 -0.165 0.000 2.049 29 E HA -0.280 4.066 4.350 -0.006 0.000 0.198 29 E C 1.501 177.972 176.600 -0.216 0.000 1.007 29 E CA 1.750 58.040 56.400 -0.182 0.000 0.809 29 E CB -0.277 29.381 29.700 -0.071 0.000 0.749 29 E HN 0.523 nan 8.360 nan 0.000 0.450 30 N N 0.088 118.673 118.700 -0.192 0.000 2.467 30 N HA -0.031 4.705 4.740 -0.006 0.000 0.184 30 N C -0.248 175.104 175.510 -0.263 0.000 1.106 30 N CA 0.473 53.399 53.050 -0.206 0.000 0.892 30 N CB 0.309 38.674 38.487 -0.204 0.000 0.969 30 N HN 0.022 nan 8.380 nan 0.000 0.454 31 T N 1.584 115.994 114.554 -0.240 0.000 2.737 31 T HA 0.173 4.520 4.350 -0.006 0.000 0.296 31 T C 0.748 175.385 174.700 -0.105 0.000 0.922 31 T CA -0.295 61.686 62.100 -0.198 0.000 1.079 31 T CB 0.842 69.691 68.868 -0.033 0.000 0.892 31 T HN 0.191 nan 8.240 nan 0.000 0.514 32 T N 1.392 115.918 114.554 -0.047 0.000 2.934 32 T HA 0.461 4.807 4.350 -0.006 0.000 0.283 32 T C 1.590 176.312 174.700 0.036 0.000 1.005 32 T CA -1.047 61.052 62.100 -0.002 0.000 1.041 32 T CB 0.817 69.697 68.868 0.021 0.000 1.042 32 T HN 0.356 nan 8.240 nan 0.000 0.505 33 L N 1.281 122.514 121.223 0.015 0.000 2.127 33 L HA -0.041 4.295 4.340 -0.006 0.000 0.211 33 L C 3.104 179.978 176.870 0.006 0.000 1.089 33 L CA 1.597 56.433 54.840 -0.006 0.000 0.757 33 L CB -0.923 41.128 42.059 -0.014 0.000 0.899 33 L HN 0.949 nan 8.230 nan 0.000 0.434 34 A N -0.328 122.515 122.820 0.038 0.000 1.930 34 A HA -0.247 4.069 4.320 -0.006 0.000 0.217 34 A C 2.176 179.778 177.584 0.030 0.000 1.175 34 A CA 1.386 53.444 52.037 0.034 0.000 0.627 34 A CB -0.766 18.262 19.000 0.046 0.000 0.815 34 A HN 0.392 nan 8.150 nan 0.000 0.443 35 F N 0.649 120.558 119.950 -0.069 0.000 2.102 35 F HA -0.151 4.373 4.527 -0.005 0.000 0.298 35 F C 1.981 177.715 175.800 -0.110 0.000 1.105 35 F CA 1.692 59.642 58.000 -0.084 0.000 1.239 35 F CB -0.197 38.746 39.000 -0.095 0.000 0.991 35 F HN 0.181 nan 8.300 nan 0.000 0.474 36 I N 0.816 121.387 120.570 0.002 0.000 2.127 36 I HA -0.334 3.832 4.170 -0.006 0.000 0.241 36 I C 2.493 178.511 176.117 -0.164 0.000 1.075 36 I CA 2.121 63.346 61.300 -0.125 0.000 1.334 36 I CB -0.708 37.200 38.000 -0.153 0.000 1.040 36 I HN 0.303 nan 8.210 nan 0.000 0.405 37 I N -1.072 119.430 120.570 -0.114 0.000 2.315 37 I HA -0.190 3.976 4.170 -0.006 0.000 0.248 37 I C 2.100 178.146 176.117 -0.118 0.000 1.117 37 I CA 1.595 62.843 61.300 -0.086 0.000 1.404 37 I CB -0.598 37.379 38.000 -0.039 0.000 1.071 37 I HN 0.184 nan 8.210 nan 0.000 0.419 38 N N 1.738 120.338 118.700 -0.167 0.000 2.216 38 N HA -0.159 4.577 4.740 -0.006 0.000 0.183 38 N C 1.822 177.176 175.510 -0.259 0.000 1.017 38 N CA 1.299 54.234 53.050 -0.192 0.000 0.861 38 N CB -0.247 38.127 38.487 -0.189 0.000 0.986 38 N HN 0.372 nan 8.380 nan 0.000 0.428 39 K N 1.408 121.574 120.400 -0.389 0.000 2.057 39 K HA 0.105 4.421 4.320 -0.006 0.000 0.206 39 K C 1.901 178.375 176.600 -0.210 0.000 1.050 39 K CA 0.704 56.767 56.287 -0.373 0.000 0.935 39 K CB -0.293 31.892 32.500 -0.525 0.000 0.715 39 K HN 0.089 nan 8.250 nan 0.000 0.439 40 L N -0.829 120.291 121.223 -0.171 0.000 2.376 40 L HA 0.089 4.426 4.340 -0.006 0.000 0.219 40 L C 1.119 177.944 176.870 -0.076 0.000 1.133 40 L CA 0.681 55.458 54.840 -0.104 0.000 0.816 40 L CB -0.331 41.682 42.059 -0.077 0.000 0.933 40 L HN 0.569 nan 8.230 nan 0.000 0.449 41 G N 1.280 110.030 108.800 -0.084 0.000 2.160 41 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.244 41 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.244 41 G C 0.178 175.058 174.900 -0.033 0.000 1.022 41 G CA 0.570 45.634 45.100 -0.059 0.000 0.741 41 G HN 0.481 nan 8.290 nan 0.000 0.508 42 I N -2.276 118.278 120.570 -0.026 0.000 3.023 42 I HA 0.899 5.066 4.170 -0.006 0.000 0.312 42 I C 0.562 176.682 176.117 0.006 0.000 1.056 42 I CA -0.633 60.668 61.300 0.003 0.000 1.033 42 I CB 2.015 40.035 38.000 0.033 0.000 1.233 42 I HN 0.304 nan 8.210 nan 0.000 0.462 43 S N 1.879 117.594 115.700 0.025 0.000 2.645 43 S HA 0.289 4.755 4.470 -0.006 0.000 0.266 43 S C 0.821 175.456 174.600 0.058 0.000 1.258 43 S CA -0.531 57.690 58.200 0.035 0.000 0.990 43 S CB 1.537 64.759 63.200 0.037 0.000 0.967 43 S HN 0.867 nan 8.310 nan 0.000 0.556 44 K N 0.711 121.161 120.400 0.083 0.000 2.026 44 K HA -0.096 4.220 4.320 -0.006 0.000 0.208 44 K C 2.163 178.899 176.600 0.227 0.000 1.048 44 K CA 1.512 57.886 56.287 0.145 0.000 0.929 44 K CB -1.232 31.390 32.500 0.202 0.000 0.713 44 K HN 0.845 nan 8.250 nan 0.000 0.439 45 G N 0.537 109.448 108.800 0.184 0.000 2.440 45 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.218 45 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.218 45 G C 1.561 176.543 174.900 0.137 0.000 1.154 45 G CA 1.084 46.285 45.100 0.169 0.000 0.767 45 G HN 0.441 nan 8.290 nan 0.000 0.552 46 A N 0.199 123.075 122.820 0.093 0.000 1.933 46 A HA 0.062 4.378 4.320 -0.006 0.000 0.218 46 A C 2.360 180.049 177.584 0.175 0.000 1.175 46 A CA 1.707 53.799 52.037 0.092 0.000 0.628 46 A CB -0.396 18.658 19.000 0.090 0.000 0.814 46 A HN 0.418 nan 8.150 nan 0.000 0.444 47 L N -1.806 119.515 121.223 0.162 0.000 2.005 47 L HA -0.060 4.276 4.340 -0.006 0.000 0.207 47 L C 2.204 179.176 176.870 0.169 0.000 1.072 47 L CA 1.808 56.764 54.840 0.192 0.000 0.744 47 L CB -0.797 41.281 42.059 0.031 0.000 0.895 47 L HN 0.439 nan 8.230 nan 0.000 0.433 48 Y N -1.203 119.207 120.300 0.184 0.000 2.569 48 Y HA -0.224 4.321 4.550 -0.009 0.000 0.293 48 Y C 2.591 178.541 175.900 0.084 0.000 1.144 48 Y CA 1.510 59.698 58.100 0.146 0.000 1.321 48 Y CB -0.728 37.797 38.460 0.110 0.000 0.982 48 Y HN 0.455 nan 8.280 nan 0.000 0.558 49 H N -1.650 117.426 119.070 0.010 0.000 2.423 49 H HA -0.146 4.411 4.556 0.002 0.000 0.297 49 H C 1.040 176.173 175.328 -0.325 0.000 1.075 49 H CA 1.907 57.825 56.048 -0.216 0.000 1.342 49 H CB -0.131 29.360 29.762 -0.452 0.000 1.395 49 H HN 0.297 nan 8.280 nan 0.000 0.530 50 Y N -2.016 118.174 120.300 -0.184 0.000 2.524 50 Y HA 0.252 4.801 4.550 -0.003 0.000 0.270 50 Y C -0.303 175.133 175.900 -0.773 0.000 1.094 50 Y CA -0.277 57.431 58.100 -0.655 0.000 1.276 50 Y CB 0.561 38.316 38.460 -1.176 0.000 1.130 50 Y HN -0.035 nan 8.280 nan 0.000 0.536 51 F N -1.808 118.276 119.950 0.223 0.000 2.588 51 F HA 0.421 4.946 4.527 -0.005 0.000 0.310 51 F C 0.916 176.841 175.800 0.209 0.000 1.082 51 F CA -1.021 57.087 58.000 0.180 0.000 0.929 51 F CB 1.827 40.900 39.000 0.121 0.000 1.254 51 F HN -0.432 nan 8.300 nan 0.000 0.455 52 S N -0.134 115.806 115.700 0.400 0.000 2.503 52 S HA 0.147 4.613 4.470 -0.006 0.000 0.215 52 S C 0.253 175.087 174.600 0.390 0.000 1.003 52 S CA 0.479 58.909 58.200 0.384 0.000 0.910 52 S CB 0.038 63.390 63.200 0.254 0.000 0.790 52 S HN 0.680 nan 8.310 nan 0.000 0.514 53 S N -0.126 115.757 115.700 0.305 0.000 2.643 53 S HA 0.476 4.942 4.470 -0.006 0.000 0.270 53 S C 0.106 174.813 174.600 0.177 0.000 1.166 53 S CA -0.862 57.480 58.200 0.235 0.000 0.815 53 S CB 1.564 64.889 63.200 0.207 0.000 1.139 53 S HN -0.000 nan 8.310 nan 0.000 0.472 54 K N 0.544 121.038 120.400 0.157 0.000 2.097 54 K HA -0.120 4.196 4.320 -0.006 0.000 0.206 54 K C 1.871 178.640 176.600 0.283 0.000 1.049 54 K CA 1.765 58.161 56.287 0.183 0.000 0.933 54 K CB -0.317 32.247 32.500 0.106 0.000 0.717 54 K HN 0.739 nan 8.250 nan 0.000 0.442 55 E N 0.724 121.074 120.200 0.251 0.000 2.051 55 E HA -0.251 4.095 4.350 -0.006 0.000 0.192 55 E C 1.918 178.632 176.600 0.190 0.000 0.991 55 E CA 1.381 57.920 56.400 0.232 0.000 0.799 55 E CB 0.013 29.816 29.700 0.170 0.000 0.748 55 E HN 0.377 nan 8.360 nan 0.000 0.449 56 E N -0.264 120.054 120.200 0.198 0.000 2.077 56 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 56 E C 2.112 178.806 176.600 0.156 0.000 0.989 56 E CA 1.392 57.927 56.400 0.226 0.000 0.800 56 E CB -0.072 29.818 29.700 0.316 0.000 0.746 56 E HN 0.389 nan 8.360 nan 0.000 0.452 57 C N 0.526 119.820 119.300 -0.010 0.000 2.413 57 C HA -0.145 4.311 4.460 -0.006 0.000 0.276 57 C C 2.875 177.971 174.990 0.177 0.000 1.236 57 C CA 1.007 59.843 59.018 -0.303 0.000 1.735 57 C CB -1.217 26.384 27.740 -0.232 0.000 2.031 57 C HN 0.624 nan 8.230 nan 0.000 0.474 58 A N 0.878 123.936 122.820 0.398 0.000 1.883 58 A HA -0.217 4.099 4.320 -0.006 0.000 0.217 58 A C 1.811 179.519 177.584 0.206 0.000 1.186 58 A CA 2.258 54.527 52.037 0.386 0.000 0.624 58 A CB -0.672 18.395 19.000 0.111 0.000 0.822 58 A HN 0.569 nan 8.150 nan 0.000 0.444 59 D N 0.063 120.538 120.400 0.126 0.000 2.117 59 D HA -0.071 4.565 4.640 -0.006 0.000 0.197 59 D C 2.218 178.603 176.300 0.141 0.000 0.987 59 D CA 1.557 55.613 54.000 0.093 0.000 0.829 59 D CB -0.453 40.410 40.800 0.105 0.000 0.961 59 D HN 0.442 nan 8.370 nan 0.000 0.460 60 A N 1.141 124.074 122.820 0.189 0.000 1.898 60 A HA -0.002 4.314 4.320 -0.006 0.000 0.216 60 A C 2.344 180.040 177.584 0.187 0.000 1.181 60 A CA 2.094 54.264 52.037 0.222 0.000 0.620 60 A CB -0.702 18.526 19.000 0.380 0.000 0.819 60 A HN 0.228 nan 8.150 nan 0.000 0.442 61 A N -0.008 122.953 122.820 0.235 0.000 1.883 61 A HA -0.117 4.199 4.320 -0.006 0.000 0.217 61 A C 2.136 179.900 177.584 0.300 0.000 1.186 61 A CA 1.668 53.916 52.037 0.352 0.000 0.624 61 A CB -0.618 18.756 19.000 0.623 0.000 0.822 61 A HN 0.502 nan 8.150 nan 0.000 0.444 62 I N -0.717 119.999 120.570 0.243 0.000 2.163 62 I HA -0.243 3.923 4.170 -0.006 0.000 0.240 62 I C 2.571 178.657 176.117 -0.051 0.000 1.081 62 I CA 1.707 63.048 61.300 0.068 0.000 1.353 62 I CB -0.397 37.563 38.000 -0.067 0.000 1.054 62 I HN 0.595 nan 8.210 nan 0.000 0.407 63 E N 1.509 121.716 120.200 0.012 0.000 2.049 63 E HA -0.352 3.994 4.350 -0.006 0.000 0.198 63 E C 1.962 178.490 176.600 -0.120 0.000 1.007 63 E CA 2.230 58.628 56.400 -0.004 0.000 0.809 63 E CB -0.215 29.556 29.700 0.120 0.000 0.749 63 E HN 0.383 nan 8.360 nan 0.000 0.450 64 N N 0.166 118.835 118.700 -0.052 0.000 2.069 64 N HA -0.231 4.505 4.740 -0.006 0.000 0.191 64 N C 1.931 177.352 175.510 -0.148 0.000 1.031 64 N CA 1.849 54.857 53.050 -0.070 0.000 0.852 64 N CB -0.212 38.257 38.487 -0.031 0.000 1.018 64 N HN 0.067 nan 8.380 nan 0.000 0.423 65 R N 0.029 120.361 120.500 -0.281 0.000 2.073 65 R HA 0.041 4.377 4.340 -0.006 0.000 0.234 65 R C 1.940 178.103 176.300 -0.229 0.000 1.134 65 R CA 1.497 57.320 56.100 -0.462 0.000 0.952 65 R CB -0.856 28.754 30.300 -1.151 0.000 0.850 65 R HN 0.151 nan 8.270 nan 0.000 0.433 66 V N 0.898 120.656 119.914 -0.260 0.000 2.379 66 V HA -0.113 4.003 4.120 -0.006 0.000 0.245 66 V C 2.371 178.207 176.094 -0.429 0.000 1.044 66 V CA 1.746 63.934 62.300 -0.188 0.000 1.036 66 V CB -0.933 30.760 31.823 -0.218 0.000 0.664 66 V HN 0.535 nan 8.190 nan 0.000 0.453 67 A N -0.390 122.022 122.820 -0.679 0.000 1.940 67 A HA -0.257 4.059 4.320 -0.006 0.000 0.219 67 A C 2.103 179.590 177.584 -0.163 0.000 1.176 67 A CA 2.144 53.855 52.037 -0.543 0.000 0.631 67 A CB -0.673 18.160 19.000 -0.278 0.000 0.814 67 A HN 0.516 nan 8.150 nan 0.000 0.446 68 F N -0.683 119.158 119.950 -0.183 0.000 2.060 68 F HA -0.079 4.445 4.527 -0.006 0.000 0.295 68 F C 1.945 177.748 175.800 0.005 0.000 1.120 68 F CA 1.785 59.736 58.000 -0.081 0.000 1.205 68 F CB -0.620 38.331 39.000 -0.082 0.000 0.986 68 F HN 0.295 nan 8.300 nan 0.000 0.470 69 F N 1.309 121.246 119.950 -0.022 0.000 2.120 69 F HA -0.250 4.273 4.527 -0.007 0.000 0.300 69 F C 2.766 178.558 175.800 -0.013 0.000 1.095 69 F CA 1.892 59.897 58.000 0.007 0.000 1.249 69 F CB -1.259 37.810 39.000 0.115 0.000 0.995 69 F HN 0.147 nan 8.300 nan 0.000 0.480 70 S N -0.433 115.072 115.700 -0.325 0.000 2.383 70 S HA -0.226 4.241 4.470 -0.006 0.000 0.227 70 S C 2.102 176.420 174.600 -0.471 0.000 1.026 70 S CA 1.183 58.929 58.200 -0.756 0.000 0.981 70 S CB -1.221 61.416 63.200 -0.938 0.000 0.818 70 S HN 0.675 nan 8.310 nan 0.000 0.472 71 N N 0.977 119.474 118.700 -0.338 0.000 2.188 71 N HA -0.114 4.622 4.740 -0.006 0.000 0.184 71 N C 1.200 176.528 175.510 -0.303 0.000 1.018 71 N CA 1.274 54.157 53.050 -0.278 0.000 0.858 71 N CB -0.065 38.286 38.487 -0.226 0.000 0.989 71 N HN 0.393 nan 8.380 nan 0.000 0.426 72 E N 0.513 120.475 120.200 -0.398 0.000 2.274 72 E HA -0.051 4.295 4.350 -0.006 0.000 0.194 72 E C 2.077 178.580 176.600 -0.161 0.000 0.996 72 E CA 0.255 56.468 56.400 -0.312 0.000 0.840 72 E CB -0.137 29.339 29.700 -0.373 0.000 0.772 72 E HN 0.247 nan 8.360 nan 0.000 0.491 73 V N 1.175 120.981 119.914 -0.180 0.000 2.323 73 V HA -0.186 3.930 4.120 -0.006 0.000 0.244 73 V C 2.412 178.445 176.094 -0.102 0.000 1.041 73 V CA 1.129 63.361 62.300 -0.113 0.000 1.025 73 V CB -0.454 31.300 31.823 -0.115 0.000 0.656 73 V HN 0.193 nan 8.190 nan 0.000 0.451 74 L N 0.864 122.000 121.223 -0.145 0.000 2.046 74 L HA -0.190 4.146 4.340 -0.006 0.000 0.208 74 L C 2.871 179.693 176.870 -0.080 0.000 1.077 74 L CA 2.096 56.872 54.840 -0.108 0.000 0.747 74 L CB -0.869 41.117 42.059 -0.122 0.000 0.896 74 L HN 0.494 nan 8.230 nan 0.000 0.432 75 K N -0.464 119.880 120.400 -0.093 0.000 2.103 75 K HA -0.160 4.157 4.320 -0.006 0.000 0.204 75 K C 1.687 178.259 176.600 -0.046 0.000 1.052 75 K CA 1.357 57.603 56.287 -0.069 0.000 0.945 75 K CB -0.743 31.709 32.500 -0.081 0.000 0.722 75 K HN 0.530 nan 8.250 nan 0.000 0.443 76 E N 1.159 121.333 120.200 -0.044 0.000 2.427 76 E HA 0.045 4.392 4.350 -0.006 0.000 0.196 76 E C -0.237 176.357 176.600 -0.010 0.000 1.028 76 E CA 0.171 56.560 56.400 -0.017 0.000 0.864 76 E CB -0.007 29.691 29.700 -0.002 0.000 0.813 76 E HN 0.485 nan 8.360 nan 0.000 0.514 77 S N 1.795 117.484 115.700 -0.019 0.000 2.555 77 S HA -0.022 4.445 4.470 -0.006 0.000 0.293 77 S C -0.502 174.093 174.600 -0.010 0.000 1.248 77 S CA -0.105 58.087 58.200 -0.013 0.000 1.096 77 S CB 1.009 64.196 63.200 -0.021 0.000 0.881 77 S HN 0.146 nan 8.310 nan 0.000 0.498 78 E N 2.256 122.454 120.200 -0.004 0.000 2.344 78 E HA 0.046 4.392 4.350 -0.006 0.000 0.270 78 E C 0.132 176.728 176.600 -0.007 0.000 1.021 78 E CA -0.530 55.868 56.400 -0.003 0.000 0.887 78 E CB 0.579 30.280 29.700 0.001 0.000 0.997 78 E HN 0.651 nan 8.360 nan 0.000 0.429 79 E N 0.617 120.813 120.200 -0.008 0.000 2.366 79 E HA 0.299 4.645 4.350 -0.006 0.000 0.266 79 E C 1.128 177.722 176.600 -0.011 0.000 1.015 79 E CA 1.315 57.709 56.400 -0.010 0.000 0.906 79 E CB 0.271 29.965 29.700 -0.009 0.000 0.979 79 E HN 0.774 nan 8.360 nan 0.000 0.443 80 G N 3.728 112.520 108.800 -0.013 0.000 2.159 80 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.256 80 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.256 80 G C 0.184 175.073 174.900 -0.019 0.000 0.977 80 G CA 0.115 45.206 45.100 -0.016 0.000 0.652 80 G HN 0.507 nan 8.290 nan 0.000 0.531 81 L N 1.357 122.571 121.223 -0.016 0.000 2.456 81 L HA 0.213 4.549 4.340 -0.006 0.000 0.272 81 L C 1.225 178.080 176.870 -0.026 0.000 1.189 81 L CA -0.334 54.496 54.840 -0.017 0.000 0.846 81 L CB 0.313 42.367 42.059 -0.008 0.000 1.111 81 L HN 0.579 nan 8.230 nan 0.000 0.475 82 N N 0.917 119.596 118.700 -0.035 0.000 2.399 82 N HA -0.035 4.701 4.740 -0.006 0.000 0.250 82 N C 0.814 176.292 175.510 -0.053 0.000 1.272 82 N CA 0.101 53.116 53.050 -0.058 0.000 0.928 82 N CB 0.624 39.064 38.487 -0.078 0.000 1.158 82 N HN 0.585 nan 8.380 nan 0.000 0.463 83 S N 0.352 115.997 115.700 -0.090 0.000 2.382 83 S HA -0.145 4.321 4.470 -0.006 0.000 0.228 83 S C 1.802 176.418 174.600 0.027 0.000 1.027 83 S CA 0.700 58.868 58.200 -0.052 0.000 0.991 83 S CB -0.771 62.335 63.200 -0.158 0.000 0.823 83 S HN 0.593 nan 8.310 nan 0.000 0.469 84 I N 1.720 122.266 120.570 -0.040 0.000 2.179 84 I HA -0.129 4.037 4.170 -0.006 0.000 0.242 84 I C 2.835 178.988 176.117 0.061 0.000 1.088 84 I CA 1.454 62.777 61.300 0.039 0.000 1.357 84 I CB -0.326 37.633 38.000 -0.067 0.000 1.051 84 I HN 0.258 nan 8.210 nan 0.000 0.409 85 E N 0.745 120.956 120.200 0.019 0.000 2.106 85 E HA -0.139 4.207 4.350 -0.006 0.000 0.192 85 E C 2.260 178.885 176.600 0.042 0.000 0.984 85 E CA 0.905 57.323 56.400 0.030 0.000 0.806 85 E CB -0.261 29.444 29.700 0.009 0.000 0.750 85 E HN 0.461 nan 8.360 nan 0.000 0.458 86 R N 0.264 120.783 120.500 0.031 0.000 2.096 86 R HA -0.100 4.236 4.340 -0.006 0.000 0.235 86 R C 2.417 178.724 176.300 0.012 0.000 1.127 86 R CA 0.742 56.853 56.100 0.019 0.000 0.968 86 R CB -0.491 29.814 30.300 0.008 0.000 0.861 86 R HN 0.107 nan 8.270 nan 0.000 0.440 87 L N 1.755 123.015 121.223 0.060 0.000 1.994 87 L HA -0.148 4.188 4.340 -0.006 0.000 0.208 87 L C 1.975 178.903 176.870 0.098 0.000 1.071 87 L CA 1.845 56.718 54.840 0.055 0.000 0.745 87 L CB -0.372 41.826 42.059 0.232 0.000 0.892 87 L HN -0.045 nan 8.230 nan 0.000 0.431 88 K N -0.430 120.079 120.400 0.181 0.000 2.044 88 K HA -0.279 4.037 4.320 -0.006 0.000 0.210 88 K C 2.226 178.893 176.600 0.111 0.000 1.049 88 K CA 2.089 58.490 56.287 0.189 0.000 0.927 88 K CB -0.266 32.343 32.500 0.181 0.000 0.713 88 K HN 0.291 nan 8.250 nan 0.000 0.443 89 K N 1.143 121.589 120.400 0.076 0.000 2.032 89 K HA -0.150 4.166 4.320 -0.006 0.000 0.209 89 K C 2.089 178.724 176.600 0.058 0.000 1.048 89 K CA 1.423 57.746 56.287 0.060 0.000 0.927 89 K CB -0.130 32.396 32.500 0.044 0.000 0.712 89 K HN 0.122 nan 8.250 nan 0.000 0.441 90 I N 0.847 121.430 120.570 0.021 0.000 2.439 90 I HA -0.216 3.950 4.170 -0.006 0.000 0.251 90 I C 1.837 177.995 176.117 0.070 0.000 1.139 90 I CA 0.727 62.038 61.300 0.018 0.000 1.438 90 I CB 0.120 38.056 38.000 -0.106 0.000 1.085 90 I HN 0.251 nan 8.210 nan 0.000 0.427 91 L N 0.175 121.438 121.223 0.066 0.000 2.083 91 L HA -0.220 4.116 4.340 -0.006 0.000 0.209 91 L C 2.213 179.141 176.870 0.097 0.000 1.083 91 L CA 1.196 56.114 54.840 0.130 0.000 0.752 91 L CB -0.395 41.741 42.059 0.128 0.000 0.899 91 L HN 0.282 nan 8.230 nan 0.000 0.433 92 L N -0.467 120.810 121.223 0.089 0.000 2.552 92 L HA 0.070 4.406 4.340 -0.006 0.000 0.227 92 L C 1.339 178.270 176.870 0.102 0.000 1.146 92 L CA -0.492 54.395 54.840 0.079 0.000 0.858 92 L CB -0.618 41.486 42.059 0.076 0.000 0.969 92 L HN 0.136 nan 8.230 nan 0.000 0.451 93 A N 0.400 123.307 122.820 0.144 0.000 2.425 93 A HA 0.553 4.870 4.320 -0.006 0.000 0.242 93 A C 0.512 178.260 177.584 0.274 0.000 1.077 93 A CA 0.561 52.749 52.037 0.251 0.000 0.781 93 A CB 0.217 19.388 19.000 0.285 0.000 1.020 93 A HN 0.269 nan 8.150 nan 0.000 0.494 94 G N 0.693 109.650 108.800 0.262 0.000 2.716 94 G HA2 0.524 4.480 3.960 -0.006 0.000 0.299 94 G HA3 0.524 4.480 3.960 -0.006 0.000 0.299 94 G C -0.202 174.448 174.900 -0.415 0.000 1.450 94 G CA -0.255 44.821 45.100 -0.040 0.000 0.968 94 G HN 1.405 nan 8.290 nan 0.000 0.566 108 N N 2.284 120.942 118.700 -0.071 0.000 3.170 108 N HA 0.320 5.056 4.740 -0.006 0.000 0.305 108 N C -0.637 174.838 175.510 -0.059 0.000 1.499 108 N CA -0.309 52.695 53.050 -0.077 0.000 1.110 108 N CB 0.715 39.145 38.487 -0.096 0.000 1.390 108 N HN 0.735 nan 8.380 nan 0.000 0.508 109 S N -0.835 114.839 115.700 -0.044 0.000 2.632 109 S HA 0.448 4.914 4.470 -0.006 0.000 0.271 109 S C -1.516 173.074 174.600 -0.016 0.000 1.260 109 S CA -1.030 57.152 58.200 -0.030 0.000 1.010 109 S CB 1.894 65.079 63.200 -0.025 0.000 0.965 109 S HN -0.013 nan 8.310 nan 0.000 0.534 110 P HA -0.183 nan 4.420 nan 0.000 0.216 110 P C 1.810 179.125 177.300 0.025 0.000 1.157 110 P CA 2.027 65.126 63.100 -0.001 0.000 0.880 110 P CB -0.211 31.488 31.700 -0.000 0.000 0.791 111 S N -1.349 114.386 115.700 0.059 0.000 2.368 111 S HA -0.140 4.326 4.470 -0.006 0.000 0.224 111 S C 1.873 176.557 174.600 0.141 0.000 1.029 111 S CA 1.231 59.516 58.200 0.142 0.000 0.988 111 S CB -1.493 61.837 63.200 0.216 0.000 0.838 111 S HN 0.049 nan 8.310 nan 0.000 0.462 112 N N 2.129 120.892 118.700 0.105 0.000 2.149 112 N HA -0.014 4.722 4.740 -0.006 0.000 0.188 112 N C 1.568 177.111 175.510 0.055 0.000 1.019 112 N CA 1.233 54.323 53.050 0.066 0.000 0.857 112 N CB -0.346 38.147 38.487 0.009 0.000 0.997 112 N HN 0.580 nan 8.380 nan 0.000 0.426 113 K N 0.160 120.573 120.400 0.022 0.000 2.147 113 K HA -0.069 4.247 4.320 -0.006 0.000 0.205 113 K C 1.804 178.428 176.600 0.039 0.000 1.049 113 K CA 0.551 56.850 56.287 0.021 0.000 0.936 113 K CB -0.135 32.352 32.500 -0.022 0.000 0.722 113 K HN 0.094 nan 8.250 nan 0.000 0.446 114 I N 0.805 121.374 120.570 -0.001 0.000 2.252 114 I HA -0.230 3.936 4.170 -0.006 0.000 0.245 114 I C 1.928 177.966 176.117 -0.133 0.000 1.102 114 I CA 1.017 62.283 61.300 -0.056 0.000 1.385 114 I CB -0.247 37.711 38.000 -0.071 0.000 1.064 114 I HN 0.016 nan 8.210 nan 0.000 0.414 115 F N 0.467 120.197 119.950 -0.366 0.000 2.095 115 F HA -0.304 4.219 4.527 -0.007 0.000 0.298 115 F C 2.671 178.364 175.800 -0.178 0.000 1.104 115 F CA 2.379 60.113 58.000 -0.443 0.000 1.232 115 F CB -0.618 38.023 39.000 -0.597 0.000 0.987 115 F HN 0.277 nan 8.300 nan 0.000 0.475 116 H N -0.280 118.770 119.070 -0.034 0.000 2.353 116 H HA -0.176 4.376 4.556 -0.007 0.000 0.300 116 H C 2.414 177.673 175.328 -0.114 0.000 1.090 116 H CA 2.326 58.339 56.048 -0.059 0.000 1.327 116 H CB -0.345 29.407 29.762 -0.017 0.000 1.383 116 H HN 0.440 nan 8.280 nan 0.000 0.508 117 Q N 0.455 120.238 119.800 -0.028 0.000 2.050 117 Q HA -0.188 4.148 4.340 -0.006 0.000 0.202 117 Q C 2.066 178.012 176.000 -0.091 0.000 0.980 117 Q CA 1.734 57.531 55.803 -0.011 0.000 0.840 117 Q CB 0.037 28.820 28.738 0.075 0.000 0.898 117 Q HN 0.456 nan 8.270 nan 0.000 0.424 118 K N 0.091 120.391 120.400 -0.168 0.000 2.074 118 K HA -0.164 4.152 4.320 -0.006 0.000 0.209 118 K C 1.194 177.662 176.600 -0.221 0.000 1.048 118 K CA 0.560 56.730 56.287 -0.195 0.000 0.926 118 K CB -0.294 32.028 32.500 -0.297 0.000 0.713 118 K HN 0.125 nan 8.250 nan 0.000 0.444 122 A N 0.398 123.230 122.820 0.021 0.000 1.898 122 A HA -0.029 4.287 4.320 -0.006 0.000 0.216 122 A C 1.921 179.629 177.584 0.206 0.000 1.181 122 A CA 2.062 54.182 52.037 0.140 0.000 0.620 122 A CB -0.373 18.692 19.000 0.109 0.000 0.819 122 A HN 0.514 nan 8.150 nan 0.000 0.442 123 I N -0.202 120.402 120.570 0.057 0.000 2.163 123 I HA -0.290 3.876 4.170 -0.006 0.000 0.243 123 I C 2.316 178.466 176.117 0.056 0.000 1.085 123 I CA 1.433 62.776 61.300 0.070 0.000 1.347 123 I CB -0.343 37.517 38.000 -0.233 0.000 1.044 123 I HN 0.320 nan 8.210 nan 0.000 0.408 124 I N 0.648 121.151 120.570 -0.112 0.000 2.163 124 I HA -0.321 3.845 4.170 -0.006 0.000 0.243 124 I C 2.476 178.607 176.117 0.023 0.000 1.085 124 I CA 1.659 62.912 61.300 -0.079 0.000 1.347 124 I CB -0.374 37.606 38.000 -0.033 0.000 1.044 124 I HN 0.163 nan 8.210 nan 0.000 0.408 125 K N -0.269 120.157 120.400 0.044 0.000 2.097 125 K HA -0.157 4.159 4.320 -0.006 0.000 0.205 125 K C 2.074 178.636 176.600 -0.064 0.000 1.050 125 K CA 1.455 57.730 56.287 -0.019 0.000 0.938 125 K CB -0.208 32.259 32.500 -0.055 0.000 0.718 125 K HN 0.236 nan 8.250 nan 0.000 0.442 126 Y N -0.844 119.465 120.300 0.014 0.000 2.286 126 Y HA -0.074 4.472 4.550 -0.007 0.000 0.293 126 Y C 1.718 177.522 175.900 -0.160 0.000 1.124 126 Y CA 1.030 59.089 58.100 -0.069 0.000 1.178 126 Y CB 0.056 38.465 38.460 -0.084 0.000 1.010 126 Y HN -0.054 nan 8.280 nan 0.000 0.536 127 F N -1.317 118.668 119.950 0.057 0.000 2.569 127 F HA 0.083 4.606 4.527 -0.007 0.000 0.295 127 F C 2.286 178.107 175.800 0.035 0.000 1.115 127 F CA 0.501 58.523 58.000 0.037 0.000 1.450 127 F CB -0.706 38.294 39.000 0.001 0.000 1.107 127 F HN -0.031 nan 8.300 nan 0.000 0.563 128 A N 1.248 124.125 122.820 0.095 0.000 1.892 128 A HA -0.181 4.135 4.320 -0.006 0.000 0.218 128 A C -0.185 177.460 177.584 0.101 0.000 1.188 128 A CA 1.847 53.914 52.037 0.050 0.000 0.631 128 A CB -2.044 16.961 19.000 0.009 0.000 0.822 128 A HN 0.195 nan 8.150 nan 0.000 0.447 129 P HA -0.098 nan 4.420 nan 0.000 0.220 129 P C 1.368 178.715 177.300 0.078 0.000 1.148 129 P CA 0.923 64.050 63.100 0.044 0.000 0.803 129 P CB -0.178 31.514 31.700 -0.014 0.000 0.782 130 I N -2.321 118.313 120.570 0.106 0.000 2.193 130 I HA -0.241 3.925 4.170 -0.006 0.000 0.240 130 I C 2.385 178.631 176.117 0.216 0.000 1.084 130 I CA 1.455 62.827 61.300 0.119 0.000 1.365 130 I CB -0.895 37.151 38.000 0.078 0.000 1.064 130 I HN -0.139 nan 8.210 nan 0.000 0.410 131 Y N 1.123 121.486 120.300 0.105 0.000 2.224 131 Y HA -0.206 4.340 4.550 -0.007 0.000 0.289 131 Y C 2.681 178.640 175.900 0.099 0.000 1.146 131 Y CA 1.140 59.312 58.100 0.119 0.000 1.182 131 Y CB -0.919 37.620 38.460 0.132 0.000 0.983 131 Y HN 0.121 nan 8.280 nan 0.000 0.524 132 A N -0.205 122.761 122.820 0.244 0.000 1.908 132 A HA -0.261 4.055 4.320 -0.006 0.000 0.218 132 A C 1.950 179.612 177.584 0.130 0.000 1.181 132 A CA 2.124 54.256 52.037 0.158 0.000 0.627 132 A CB -0.932 18.135 19.000 0.112 0.000 0.818 132 A HN 0.454 nan 8.150 nan 0.000 0.445 133 D N -0.347 120.120 120.400 0.110 0.000 2.117 133 D HA -0.107 4.529 4.640 -0.006 0.000 0.197 133 D C 1.740 178.095 176.300 0.090 0.000 0.987 133 D CA 1.358 55.405 54.000 0.079 0.000 0.829 133 D CB -0.194 40.636 40.800 0.051 0.000 0.961 133 D HN 0.483 nan 8.370 nan 0.000 0.460 134 I N 0.169 120.803 120.570 0.106 0.000 2.163 134 I HA -0.245 3.921 4.170 -0.006 0.000 0.243 134 I C 2.302 178.562 176.117 0.238 0.000 1.085 134 I CA 0.787 62.163 61.300 0.126 0.000 1.347 134 I CB -0.217 37.831 38.000 0.081 0.000 1.044 134 I HN 0.119 nan 8.210 nan 0.000 0.408 135 I N 0.039 120.764 120.570 0.258 0.000 2.179 135 I HA -0.298 3.868 4.170 -0.006 0.000 0.242 135 I C 2.617 178.904 176.117 0.283 0.000 1.088 135 I CA 1.382 62.884 61.300 0.337 0.000 1.357 135 I CB -0.339 37.771 38.000 0.183 0.000 1.051 135 I HN 0.156 nan 8.210 nan 0.000 0.409 136 S N -0.062 115.736 115.700 0.162 0.000 2.368 136 S HA -0.286 4.180 4.470 -0.006 0.000 0.225 136 S C 1.928 176.568 174.600 0.067 0.000 1.030 136 S CA 1.443 59.704 58.200 0.102 0.000 0.999 136 S CB -0.362 62.880 63.200 0.071 0.000 0.844 136 S HN 0.484 nan 8.310 nan 0.000 0.459 137 Q N 0.841 120.676 119.800 0.058 0.000 2.061 137 Q HA -0.125 4.211 4.340 -0.006 0.000 0.204 137 Q C 2.250 178.209 176.000 -0.069 0.000 0.984 137 Q CA 1.676 57.479 55.803 -0.000 0.000 0.846 137 Q CB -0.583 28.153 28.738 -0.002 0.000 0.902 137 Q HN 0.572 nan 8.270 nan 0.000 0.421 138 G N 0.552 109.290 108.800 -0.104 0.000 2.422 138 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.218 138 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.218 138 G C 1.270 176.028 174.900 -0.238 0.000 1.146 138 G CA 0.751 45.578 45.100 -0.455 0.000 0.769 138 G HN 0.317 nan 8.290 nan 0.000 0.547 139 N N 0.605 119.315 118.700 0.017 0.000 2.120 139 N HA -0.093 4.643 4.740 -0.006 0.000 0.188 139 N C 2.109 177.606 175.510 -0.021 0.000 1.024 139 N CA 1.399 54.471 53.050 0.036 0.000 0.852 139 N CB -0.265 38.261 38.487 0.066 0.000 1.003 139 N HN 0.367 nan 8.380 nan 0.000 0.424 140 E N 1.391 121.572 120.200 -0.031 0.000 2.072 140 E HA -0.098 4.249 4.350 -0.006 0.000 0.191 140 E C 1.472 178.034 176.600 -0.063 0.000 0.985 140 E CA 1.244 57.621 56.400 -0.038 0.000 0.801 140 E CB -0.138 29.545 29.700 -0.028 0.000 0.750 140 E HN 0.394 nan 8.360 nan 0.000 0.452 141 E N -1.097 119.042 120.200 -0.102 0.000 2.204 141 E HA -0.032 4.314 4.350 -0.006 0.000 0.195 141 E C 0.959 177.488 176.600 -0.118 0.000 0.990 141 E CA 0.752 57.079 56.400 -0.122 0.000 0.821 141 E CB -0.107 29.484 29.700 -0.181 0.000 0.750 141 E HN 0.451 nan 8.360 nan 0.000 0.477 142 G N 0.399 109.126 108.800 -0.121 0.000 2.134 142 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.209 142 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.209 142 G C 0.925 175.759 174.900 -0.110 0.000 0.993 142 G CA 0.389 45.436 45.100 -0.088 0.000 0.669 142 G HN 0.336 nan 8.290 nan 0.000 0.519 143 V N -3.610 116.171 119.914 -0.221 0.000 3.174 143 V HA 0.671 4.788 4.120 -0.006 0.000 0.254 143 V C 0.954 176.984 176.094 -0.107 0.000 1.120 143 V CA 0.656 62.796 62.300 -0.266 0.000 1.114 143 V CB -0.488 31.059 31.823 -0.459 0.000 0.756 143 V HN 0.345 nan 8.190 nan 0.000 0.467 144 F N 0.483 120.422 119.950 -0.018 0.000 2.618 144 F HA 0.778 5.301 4.527 -0.007 0.000 0.332 144 F C 0.124 175.915 175.800 -0.014 0.000 1.061 144 F CA -2.204 55.791 58.000 -0.008 0.000 0.974 144 F CB 1.857 40.863 39.000 0.009 0.000 1.310 144 F HN -0.184 nan 8.300 nan 0.000 0.491 145 K N 1.382 121.905 120.400 0.205 0.000 2.865 145 K HA 0.576 4.892 4.320 -0.006 0.000 0.215 145 K C -2.299 174.327 176.600 0.043 0.000 1.120 145 K CA -0.054 56.285 56.287 0.087 0.000 1.037 145 K CB 0.926 33.452 32.500 0.043 0.000 1.233 145 K HN 0.463 nan 8.250 nan 0.000 0.577 146 V N 4.610 124.549 119.914 0.043 0.000 2.384 146 V HA 0.222 4.338 4.120 -0.006 0.000 0.287 146 V C 0.864 176.902 176.094 -0.092 0.000 1.020 146 V CA -0.695 61.597 62.300 -0.014 0.000 0.850 146 V CB 1.466 33.300 31.823 0.018 0.000 0.987 146 V HN 0.644 nan 8.190 nan 0.000 0.436 147 K N 3.149 123.407 120.400 -0.237 0.000 2.097 147 K HA -0.046 4.270 4.320 -0.006 0.000 0.205 147 K C -0.329 175.902 176.600 -0.615 0.000 1.050 147 K CA 1.526 57.494 56.287 -0.532 0.000 0.938 147 K CB 0.002 31.911 32.500 -0.986 0.000 0.718 147 K HN 0.640 nan 8.250 nan 0.000 0.442 148 Y N 0.056 120.370 120.300 0.024 0.000 2.919 148 Y HA 0.233 4.780 4.550 -0.006 0.000 0.341 148 Y C -2.097 173.821 175.900 0.030 0.000 1.045 148 Y CA -2.924 55.189 58.100 0.023 0.000 1.218 148 Y CB 0.915 39.384 38.460 0.015 0.000 1.137 148 Y HN -0.009 nan 8.280 nan 0.000 0.577 149 P HA -0.221 nan 4.420 nan 0.000 0.215 149 P C 1.824 179.195 177.300 0.119 0.000 1.157 149 P CA 1.070 64.238 63.100 0.113 0.000 0.868 149 P CB 0.499 32.258 31.700 0.099 0.000 0.788 150 L N -0.144 121.145 121.223 0.110 0.000 2.027 150 L HA -0.116 4.220 4.340 -0.006 0.000 0.206 150 L C 2.051 178.967 176.870 0.077 0.000 1.074 150 L CA 2.006 56.897 54.840 0.086 0.000 0.745 150 L CB -1.327 40.769 42.059 0.061 0.000 0.898 150 L HN -0.155 nan 8.230 nan 0.000 0.433 151 E N -0.680 119.571 120.200 0.085 0.000 2.077 151 E HA -0.177 4.169 4.350 -0.006 0.000 0.193 151 E C 2.108 178.751 176.600 0.072 0.000 0.989 151 E CA 1.789 58.224 56.400 0.058 0.000 0.800 151 E CB -0.762 28.953 29.700 0.026 0.000 0.746 151 E HN 0.504 nan 8.360 nan 0.000 0.452 152 T N 1.417 116.033 114.554 0.104 0.000 2.746 152 T HA -0.098 4.248 4.350 -0.006 0.000 0.267 152 T C 1.960 176.705 174.700 0.075 0.000 1.039 152 T CA 1.486 63.635 62.100 0.082 0.000 1.142 152 T CB -0.257 68.657 68.868 0.076 0.000 0.866 152 T HN 0.297 nan 8.240 nan 0.000 0.444 153 A N 1.791 124.668 122.820 0.095 0.000 1.892 153 A HA -0.210 4.107 4.320 -0.006 0.000 0.218 153 A C 2.185 179.777 177.584 0.012 0.000 1.188 153 A CA 1.931 54.030 52.037 0.103 0.000 0.631 153 A CB -0.638 18.450 19.000 0.146 0.000 0.822 153 A HN 0.603 nan 8.150 nan 0.000 0.447 154 E N -0.474 119.740 120.200 0.024 0.000 2.110 154 E HA -0.131 4.216 4.350 -0.006 0.000 0.193 154 E C 1.900 178.528 176.600 0.048 0.000 0.988 154 E CA 1.107 57.517 56.400 0.017 0.000 0.804 154 E CB -0.290 29.424 29.700 0.022 0.000 0.745 154 E HN 0.710 nan 8.360 nan 0.000 0.458 155 I N 0.975 121.578 120.570 0.054 0.000 2.179 155 I HA -0.291 3.875 4.170 -0.006 0.000 0.242 155 I C 2.360 178.540 176.117 0.105 0.000 1.088 155 I CA 1.144 62.486 61.300 0.070 0.000 1.357 155 I CB -0.220 37.808 38.000 0.047 0.000 1.051 155 I HN 0.110 nan 8.210 nan 0.000 0.409 156 I N 0.443 121.069 120.570 0.094 0.000 2.163 156 I HA -0.320 3.846 4.170 -0.006 0.000 0.243 156 I C 2.458 178.712 176.117 0.227 0.000 1.085 156 I CA 1.577 62.971 61.300 0.158 0.000 1.347 156 I CB -0.328 37.762 38.000 0.149 0.000 1.044 156 I HN 0.201 nan 8.210 nan 0.000 0.408 157 L N -0.089 121.181 121.223 0.078 0.000 2.083 157 L HA -0.199 4.137 4.340 -0.006 0.000 0.209 157 L C 2.619 179.657 176.870 0.280 0.000 1.083 157 L CA 1.473 56.373 54.840 0.100 0.000 0.752 157 L CB -0.910 41.061 42.059 -0.147 0.000 0.899 157 L HN 0.250 nan 8.230 nan 0.000 0.433 158 T N 0.263 114.973 114.554 0.259 0.000 2.720 158 T HA -0.168 4.179 4.350 -0.006 0.000 0.268 158 T C 1.946 176.921 174.700 0.458 0.000 1.037 158 T CA 1.303 63.654 62.100 0.419 0.000 1.144 158 T CB -0.243 68.801 68.868 0.293 0.000 0.864 158 T HN 0.200 nan 8.240 nan 0.000 0.444 159 L N 1.431 122.873 121.223 0.366 0.000 2.056 159 L HA -0.088 4.248 4.340 -0.006 0.000 0.207 159 L C 2.908 179.963 176.870 0.308 0.000 1.078 159 L CA 1.481 56.573 54.840 0.420 0.000 0.749 159 L CB -0.734 41.593 42.059 0.447 0.000 0.901 159 L HN 0.375 nan 8.230 nan 0.000 0.433 160 S N -1.591 114.192 115.700 0.138 0.000 2.453 160 S HA -0.162 4.304 4.470 -0.006 0.000 0.231 160 S C 1.508 175.842 174.600 -0.443 0.000 1.005 160 S CA 0.890 58.896 58.200 -0.324 0.000 0.949 160 S CB -0.427 62.544 63.200 -0.381 0.000 0.774 160 S HN 0.519 nan 8.310 nan 0.000 0.510 161 H N -1.218 117.807 119.070 -0.075 0.000 2.740 161 H HA 0.449 5.001 4.556 -0.006 0.000 0.265 161 H C 0.579 175.652 175.328 -0.425 0.000 0.978 161 H CA 0.323 56.212 56.048 -0.265 0.000 1.198 161 H CB 0.236 29.764 29.762 -0.389 0.000 1.467 161 H HN 0.430 nan 8.280 nan 0.000 0.511 162 F N -2.100 118.000 119.950 0.251 0.000 2.532 162 F HA 0.051 4.574 4.527 -0.007 0.000 0.276 162 F C 1.977 178.087 175.800 0.517 0.000 0.911 162 F CA -0.139 58.055 58.000 0.323 0.000 1.196 162 F CB -0.679 38.498 39.000 0.296 0.000 1.087 162 F HN -0.020 nan 8.300 nan 0.000 0.775 163 Y N 1.345 121.956 120.300 0.517 0.000 2.181 163 Y HA -0.102 4.444 4.550 -0.007 0.000 0.288 163 Y C 1.611 177.732 175.900 0.369 0.000 1.146 163 Y CA 1.715 60.048 58.100 0.388 0.000 1.164 163 Y CB -0.558 38.032 38.460 0.215 0.000 0.982 163 Y HN 0.005 nan 8.280 nan 0.000 0.515 164 L N 0.602 121.820 121.223 -0.009 0.000 2.599 164 L HA 0.013 4.349 4.340 -0.006 0.000 0.230 164 L C 0.155 177.030 176.870 0.009 0.000 1.141 164 L CA 0.264 55.003 54.840 -0.168 0.000 0.877 164 L CB -0.364 41.518 42.059 -0.296 0.000 1.009 164 L HN 0.114 nan 8.230 nan 0.000 0.447 165 D N 1.253 121.740 120.400 0.146 0.000 2.422 165 D HA -0.016 4.621 4.640 -0.006 0.000 0.227 165 D C 1.301 177.684 176.300 0.138 0.000 1.190 165 D CA -0.114 53.954 54.000 0.113 0.000 0.905 165 D CB 0.913 41.778 40.800 0.109 0.000 1.034 165 D HN 0.401 nan 8.370 nan 0.000 0.507 166 E N 2.050 122.324 120.200 0.122 0.000 2.204 166 E HA -0.197 4.149 4.350 -0.006 0.000 0.195 166 E C 0.503 177.074 176.600 -0.048 0.000 0.990 166 E CA 0.811 57.284 56.400 0.122 0.000 0.821 166 E CB 0.130 29.925 29.700 0.159 0.000 0.750 166 E HN 0.262 nan 8.360 nan 0.000 0.477 167 D N 0.758 121.103 120.400 -0.092 0.000 2.149 167 D HA -0.095 4.541 4.640 -0.006 0.000 0.201 167 D C 1.890 178.059 176.300 -0.218 0.000 0.972 167 D CA 0.555 54.461 54.000 -0.157 0.000 0.835 167 D CB -0.184 40.494 40.800 -0.204 0.000 0.966 167 D HN 0.176 nan 8.370 nan 0.000 0.476 168 L N -0.283 120.799 121.223 -0.236 0.000 1.976 168 L HA -0.120 4.216 4.340 -0.006 0.000 0.209 168 L C 1.660 178.178 176.870 -0.587 0.000 1.071 168 L CA 1.753 56.374 54.840 -0.365 0.000 0.746 168 L CB -0.646 41.213 42.059 -0.334 0.000 0.890 168 L HN -0.089 nan 8.230 nan 0.000 0.432 169 F N -0.063 119.554 119.950 -0.555 0.000 2.789 169 F HA 0.163 4.686 4.527 -0.006 0.000 0.300 169 F C 1.043 176.384 175.800 -0.765 0.000 1.132 169 F CA -0.003 57.435 58.000 -0.936 0.000 1.404 169 F CB -0.290 37.439 39.000 -2.119 0.000 1.114 169 F HN 0.026 nan 8.300 nan 0.000 0.584 170 K N -0.697 119.510 120.400 -0.321 0.000 3.096 170 K HA -0.233 4.084 4.320 -0.006 0.000 0.266 170 K C -0.791 175.811 176.600 0.003 0.000 1.043 170 K CA 0.200 56.407 56.287 -0.134 0.000 0.758 170 K CB -1.858 30.581 32.500 -0.101 0.000 1.260 170 K HN 0.378 nan 8.250 nan 0.000 0.481 171 W N 1.698 123.035 121.300 0.061 0.000 2.170 171 W HA 0.088 4.744 4.660 -0.006 0.000 0.336 171 W C 1.006 177.522 176.519 -0.005 0.000 1.283 171 W CA -1.075 56.280 57.345 0.018 0.000 1.224 171 W CB 0.419 29.861 29.460 -0.031 0.000 1.132 171 W HN -0.048 nan 8.180 nan 0.000 0.571 172 K N 2.536 123.094 120.400 0.264 0.000 2.326 172 K HA 0.032 4.348 4.320 -0.006 0.000 0.275 172 K C 0.956 177.609 176.600 0.088 0.000 1.018 172 K CA -0.313 56.051 56.287 0.127 0.000 0.962 172 K CB 0.849 33.400 32.500 0.086 0.000 0.953 172 K HN 0.415 nan 8.250 nan 0.000 0.475 173 K N 2.081 122.514 120.400 0.056 0.000 2.147 173 K HA -0.183 4.134 4.320 -0.006 0.000 0.205 173 K C 1.565 178.171 176.600 0.010 0.000 1.049 173 K CA 1.349 57.655 56.287 0.031 0.000 0.936 173 K CB 0.110 32.622 32.500 0.019 0.000 0.722 173 K HN 0.656 nan 8.250 nan 0.000 0.446 174 E N 1.306 121.511 120.200 0.009 0.000 2.418 174 E HA -0.073 4.273 4.350 -0.006 0.000 0.197 174 E C 0.016 176.603 176.600 -0.021 0.000 1.026 174 E CA 0.696 57.094 56.400 -0.004 0.000 0.862 174 E CB -0.004 29.696 29.700 0.000 0.000 0.799 174 E HN 0.187 nan 8.360 nan 0.000 0.518 178 L N 3.166 124.356 121.223 -0.054 0.000 2.141 178 L HA 0.313 4.649 4.340 -0.006 0.000 0.209 178 L C 1.870 178.718 176.870 -0.038 0.000 1.094 178 L CA 2.102 56.914 54.840 -0.047 0.000 0.763 178 L CB -0.602 41.417 42.059 -0.066 0.000 0.908 178 L HN 0.307 nan 8.230 nan 0.000 0.437 179 K N -1.020 119.321 120.400 -0.098 0.000 2.097 179 K HA -0.144 4.172 4.320 -0.006 0.000 0.205 179 K C 1.983 178.626 176.600 0.071 0.000 1.050 179 K CA 1.303 57.541 56.287 -0.081 0.000 0.938 179 K CB -0.347 31.900 32.500 -0.422 0.000 0.718 179 K HN 0.222 nan 8.250 nan 0.000 0.442 180 L N 1.378 122.610 121.223 0.015 0.000 2.056 180 L HA -0.127 4.209 4.340 -0.006 0.000 0.207 180 L C 2.042 179.001 176.870 0.150 0.000 1.078 180 L CA 1.891 56.778 54.840 0.079 0.000 0.749 180 L CB -0.696 41.371 42.059 0.013 0.000 0.901 180 L HN 0.086 nan 8.230 nan 0.000 0.433 181 T N -0.220 114.386 114.554 0.086 0.000 2.708 181 T HA -0.169 4.178 4.350 -0.006 0.000 0.266 181 T C 1.891 176.638 174.700 0.079 0.000 1.037 181 T CA 1.425 63.569 62.100 0.074 0.000 1.146 181 T CB -0.521 68.371 68.868 0.039 0.000 0.865 181 T HN 0.498 nan 8.240 nan 0.000 0.435 182 A N 0.951 123.825 122.820 0.090 0.000 1.933 182 A HA -0.025 4.291 4.320 -0.006 0.000 0.218 182 A C 2.016 179.654 177.584 0.089 0.000 1.175 182 A CA 1.360 53.440 52.037 0.071 0.000 0.628 182 A CB -0.957 18.088 19.000 0.075 0.000 0.814 182 A HN 0.502 nan 8.150 nan 0.000 0.444 183 F N 0.838 120.819 119.950 0.052 0.000 2.102 183 F HA -0.163 4.360 4.527 -0.006 0.000 0.298 183 F C 2.110 177.877 175.800 -0.054 0.000 1.105 183 F CA 2.211 60.227 58.000 0.027 0.000 1.239 183 F CB -0.207 38.844 39.000 0.084 0.000 0.991 183 F HN 0.124 nan 8.300 nan 0.000 0.474 184 K N -0.164 120.185 120.400 -0.086 0.000 2.057 184 K HA -0.236 4.080 4.320 -0.006 0.000 0.207 184 K C 2.029 178.548 176.600 -0.135 0.000 1.049 184 K CA 1.632 57.794 56.287 -0.208 0.000 0.931 184 K CB -0.336 32.169 32.500 0.009 0.000 0.714 184 K HN 0.248 nan 8.250 nan 0.000 0.440 185 E N 0.713 120.877 120.200 -0.060 0.000 2.058 185 E HA -0.160 4.187 4.350 -0.006 0.000 0.194 185 E C 1.726 178.272 176.600 -0.089 0.000 0.997 185 E CA 2.067 58.444 56.400 -0.037 0.000 0.801 185 E CB -0.274 29.414 29.700 -0.021 0.000 0.746 185 E HN 0.146 nan 8.360 nan 0.000 0.450 186 T N 0.995 115.452 114.554 -0.160 0.000 2.708 186 T HA -0.103 4.243 4.350 -0.006 0.000 0.266 186 T C 1.852 176.414 174.700 -0.231 0.000 1.037 186 T CA 1.323 63.309 62.100 -0.189 0.000 1.146 186 T CB -0.305 68.430 68.868 -0.221 0.000 0.865 186 T HN 0.121 nan 8.240 nan 0.000 0.435 187 L N 0.232 121.223 121.223 -0.387 0.000 2.012 187 L HA -0.099 4.237 4.340 -0.006 0.000 0.210 187 L C 2.487 179.295 176.870 -0.102 0.000 1.073 187 L CA 1.366 55.990 54.840 -0.360 0.000 0.748 187 L CB -0.576 41.092 42.059 -0.652 0.000 0.891 187 L HN 0.285 nan 8.230 nan 0.000 0.431 188 I N -0.494 120.085 120.570 0.014 0.000 2.163 188 I HA -0.303 3.863 4.170 -0.006 0.000 0.243 188 I C 2.611 178.736 176.117 0.013 0.000 1.085 188 I CA 1.190 62.545 61.300 0.092 0.000 1.347 188 I CB -0.280 37.788 38.000 0.114 0.000 1.044 188 I HN 0.214 nan 8.210 nan 0.000 0.408 189 K N 0.863 121.248 120.400 -0.024 0.000 2.025 189 K HA -0.111 4.205 4.320 -0.006 0.000 0.207 189 K C 2.055 178.633 176.600 -0.035 0.000 1.049 189 K CA 1.699 57.970 56.287 -0.027 0.000 0.933 189 K CB -0.611 31.867 32.500 -0.037 0.000 0.714 189 K HN 0.525 nan 8.250 nan 0.000 0.438 190 I N -1.827 118.705 120.570 -0.062 0.000 2.546 190 I HA -0.102 4.064 4.170 -0.006 0.000 0.255 190 I C 1.747 177.820 176.117 -0.074 0.000 1.163 190 I CA 1.069 62.334 61.300 -0.059 0.000 1.457 190 I CB -0.275 37.688 38.000 -0.063 0.000 1.092 190 I HN -0.087 nan 8.210 nan 0.000 0.434 191 L N 0.984 122.138 121.223 -0.115 0.000 2.418 191 L HA 0.037 4.373 4.340 -0.006 0.000 0.218 191 L C 0.561 177.417 176.870 -0.024 0.000 1.125 191 L CA 0.471 55.195 54.840 -0.194 0.000 0.835 191 L CB -0.581 41.206 42.059 -0.452 0.000 0.953 191 L HN 0.311 nan 8.230 nan 0.000 0.454 192 D N 0.841 121.247 120.400 0.010 0.000 2.689 192 D HA -0.171 4.465 4.640 -0.006 0.000 0.237 192 D C 0.106 176.469 176.300 0.104 0.000 1.148 192 D CA 0.743 54.772 54.000 0.049 0.000 0.656 192 D CB -0.480 40.347 40.800 0.044 0.000 1.050 192 D HN 0.356 nan 8.370 nan 0.000 0.426 193 A N 0.537 123.423 122.820 0.111 0.000 2.269 193 A HA 0.537 4.853 4.320 -0.006 0.000 0.319 193 A C 0.231 177.848 177.584 0.055 0.000 1.110 193 A CA -0.532 51.594 52.037 0.150 0.000 0.847 193 A CB 0.699 19.804 19.000 0.176 0.000 1.161 193 A HN 0.188 nan 8.150 nan 0.000 0.497 194 D N 0.553 120.964 120.400 0.018 0.000 2.423 194 D HA 0.107 4.743 4.640 -0.006 0.000 0.238 194 D C 1.009 177.293 176.300 -0.027 0.000 1.142 194 D CA 0.281 54.273 54.000 -0.014 0.000 0.884 194 D CB 0.701 41.480 40.800 -0.036 0.000 1.199 194 D HN 0.620 nan 8.370 nan 0.000 0.438 195 E N 0.493 120.687 120.200 -0.010 0.000 2.265 195 E HA -0.176 4.170 4.350 -0.006 0.000 0.196 195 E C 0.783 177.381 176.600 -0.003 0.000 0.996 195 E CA 0.866 57.269 56.400 0.005 0.000 0.832 195 E CB 0.140 29.847 29.700 0.012 0.000 0.756 195 E HN 0.454 nan 8.360 nan 0.000 0.491 196 D N -0.495 119.886 120.400 -0.033 0.000 2.328 196 D HA -0.030 4.606 4.640 -0.006 0.000 0.221 196 D C 1.218 177.454 176.300 -0.107 0.000 1.072 196 D CA 0.277 54.253 54.000 -0.040 0.000 0.850 196 D CB -0.190 40.592 40.800 -0.030 0.000 0.922 196 D HN -0.142 nan 8.370 nan 0.000 0.516 197 T N 0.157 114.578 114.554 -0.222 0.000 2.699 197 T HA -0.144 4.202 4.350 -0.006 0.000 0.268 197 T C 0.382 174.700 174.700 -0.637 0.000 1.036 197 T CA 1.008 62.802 62.100 -0.509 0.000 1.147 197 T CB -0.323 68.084 68.868 -0.769 0.000 0.862 197 T HN 0.227 nan 8.240 nan 0.000 0.446 198 F N 1.592 121.567 119.950 0.042 0.000 2.975 198 F HA 0.435 4.958 4.527 -0.006 0.000 0.311 198 F C 0.075 175.899 175.800 0.041 0.000 1.239 198 F CA -1.233 56.795 58.000 0.047 0.000 1.282 198 F CB 0.054 39.084 39.000 0.051 0.000 1.071 198 F HN -0.057 nan 8.300 nan 0.000 0.516 199 D N 0.000 120.460 120.400 0.101 0.000 6.856 199 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 199 D CA 0.000 54.046 54.000 0.076 0.000 0.868 199 D CB 0.000 40.827 40.800 0.045 0.000 0.688 199 D HN 0.000 nan 8.370 nan 0.000 0.683