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 1tm3_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.055 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 Q N 0.925 120.695 119.800 -0.051 0.000 2.299 2 Q HA 0.665 5.006 4.340 0.000 0.000 0.246 2 Q C -0.557 175.406 176.000 -0.061 0.000 0.935 2 Q CA -0.150 55.613 55.803 -0.067 0.000 0.887 2 Q CB 0.828 29.537 28.738 -0.047 0.000 1.223 2 Q HN 0.737 nan 8.270 nan 0.000 0.439 3 S N 1.878 117.529 115.700 -0.082 0.000 2.501 3 S HA 0.457 4.927 4.470 0.000 0.000 0.301 3 S C -1.010 173.568 174.600 -0.037 0.000 1.096 3 S CA -0.794 57.373 58.200 -0.055 0.000 1.063 3 S CB 1.837 64.995 63.200 -0.070 0.000 1.042 3 S HN 0.506 nan 8.310 nan 0.000 0.494 4 V N 4.315 124.226 119.914 -0.005 0.000 2.318 4 V HA 0.294 4.414 4.120 0.000 0.000 0.271 4 V C -2.215 173.894 176.094 0.025 0.000 1.030 4 V CA -1.849 60.458 62.300 0.012 0.000 0.844 4 V CB 0.373 32.214 31.823 0.031 0.000 1.015 4 V HN 0.668 nan 8.190 nan 0.000 0.460 5 P HA 0.002 nan 4.420 nan 0.000 0.267 5 P C 0.563 177.881 177.300 0.031 0.000 1.200 5 P CA -0.049 63.064 63.100 0.022 0.000 0.772 5 P CB 0.286 31.968 31.700 -0.031 0.000 0.855 6 Y N 0.918 121.255 120.300 0.061 0.000 2.256 6 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 6 Y C 2.082 178.019 175.900 0.062 0.000 1.155 6 Y CA 1.627 59.757 58.100 0.050 0.000 1.203 6 Y CB -1.515 36.969 38.460 0.040 0.000 0.980 6 Y HN 0.360 nan 8.280 nan 0.000 0.530 7 G N 0.667 109.044 108.800 -0.705 0.000 2.422 7 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 7 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 7 G C 1.570 176.445 174.900 -0.043 0.000 1.140 7 G CA 1.128 45.927 45.100 -0.501 0.000 0.775 7 G HN 0.402 nan 8.290 nan 0.000 0.545 8 V N 1.130 121.064 119.914 0.034 0.000 2.358 8 V HA -0.164 3.956 4.120 0.000 0.000 0.246 8 V C 3.068 179.171 176.094 0.015 0.000 1.047 8 V CA 2.191 64.526 62.300 0.058 0.000 1.035 8 V CB -0.401 31.438 31.823 0.027 0.000 0.658 8 V HN 0.351 nan 8.190 nan 0.000 0.452 9 S N -0.824 114.887 115.700 0.018 0.000 2.383 9 S HA -0.257 4.213 4.470 0.000 0.000 0.227 9 S C 1.975 176.587 174.600 0.021 0.000 1.026 9 S CA 1.550 59.761 58.200 0.017 0.000 0.981 9 S CB -0.288 62.941 63.200 0.048 0.000 0.818 9 S HN 0.674 nan 8.310 nan 0.000 0.472 10 Q N 0.980 120.805 119.800 0.042 0.000 2.124 10 Q HA -0.079 4.262 4.340 0.000 0.000 0.202 10 Q C 1.892 177.897 176.000 0.009 0.000 0.977 10 Q CA 1.366 57.199 55.803 0.049 0.000 0.850 10 Q CB -0.251 28.544 28.738 0.095 0.000 0.901 10 Q HN 0.799 nan 8.270 nan 0.000 0.429 11 I N -3.055 117.512 120.570 -0.005 0.000 3.684 11 I HA 0.134 4.304 4.170 0.000 0.000 0.304 11 I C -0.250 175.853 176.117 -0.023 0.000 1.278 11 I CA 0.147 61.443 61.300 -0.006 0.000 1.272 11 I CB 0.129 38.141 38.000 0.020 0.000 1.029 11 I HN 0.037 nan 8.210 nan 0.000 0.458 12 K N 0.289 120.666 120.400 -0.037 0.000 3.291 12 K HA -0.208 4.112 4.320 0.000 0.000 0.290 12 K C 1.230 177.765 176.600 -0.108 0.000 1.235 12 K CA 0.445 56.693 56.287 -0.065 0.000 0.848 12 K CB -1.939 30.521 32.500 -0.066 0.000 1.295 12 K HN 0.611 nan 8.250 nan 0.000 0.497 13 A N 0.541 123.278 122.820 -0.138 0.000 1.940 13 A HA -0.096 4.224 4.320 0.000 0.000 0.219 13 A C -0.602 176.630 177.584 -0.587 0.000 1.176 13 A CA 1.472 53.332 52.037 -0.295 0.000 0.631 13 A CB -0.700 18.154 19.000 -0.244 0.000 0.814 13 A HN 0.280 nan 8.150 nan 0.000 0.446 14 P HA -0.102 nan 4.420 nan 0.000 0.219 14 P C 1.607 178.806 177.300 -0.168 0.000 1.146 14 P CA 1.612 64.527 63.100 -0.309 0.000 0.808 14 P CB -0.047 31.594 31.700 -0.098 0.000 0.779 15 A N -0.592 122.151 122.820 -0.129 0.000 1.933 15 A HA -0.148 4.172 4.320 0.000 0.000 0.218 15 A C 2.087 179.656 177.584 -0.025 0.000 1.175 15 A CA 1.237 53.240 52.037 -0.056 0.000 0.628 15 A CB -1.453 17.519 19.000 -0.047 0.000 0.814 15 A HN 0.076 nan 8.150 nan 0.000 0.444 16 L N -0.686 120.506 121.223 -0.051 0.000 2.056 16 L HA -0.155 4.186 4.340 0.000 0.000 0.207 16 L C 2.349 179.310 176.870 0.152 0.000 1.078 16 L CA 2.098 56.977 54.840 0.065 0.000 0.749 16 L CB -1.746 40.353 42.059 0.067 0.000 0.901 16 L HN 0.607 nan 8.230 nan 0.000 0.433 17 H N -0.636 118.449 119.070 0.025 0.000 2.352 17 H HA -0.144 4.412 4.556 0.000 0.000 0.299 17 H C 2.397 177.705 175.328 -0.033 0.000 1.097 17 H CA 1.411 57.455 56.048 -0.006 0.000 1.311 17 H CB 0.156 29.912 29.762 -0.011 0.000 1.377 17 H HN 0.416 nan 8.280 nan 0.000 0.504 18 S N 0.806 116.564 115.700 0.096 0.000 2.423 18 S HA -0.160 4.310 4.470 0.000 0.000 0.231 18 S C 1.840 176.438 174.600 -0.004 0.000 1.014 18 S CA 0.865 59.084 58.200 0.031 0.000 0.965 18 S CB -0.084 63.128 63.200 0.019 0.000 0.785 18 S HN 0.467 nan 8.310 nan 0.000 0.495 19 Q N 0.699 120.507 119.800 0.012 0.000 2.436 19 Q HA 0.232 4.572 4.340 0.000 0.000 0.209 19 Q C 1.306 177.173 176.000 -0.222 0.000 0.965 19 Q CA 0.489 56.285 55.803 -0.012 0.000 0.910 19 Q CB -0.127 28.692 28.738 0.136 0.000 0.980 19 Q HN 0.841 nan 8.270 nan 0.000 0.491 20 G N -0.373 108.279 108.800 -0.248 0.000 2.138 20 G HA2 -0.220 3.740 3.960 0.000 0.000 0.193 20 G HA3 -0.220 3.740 3.960 0.000 0.000 0.193 20 G C -0.747 173.796 174.900 -0.596 0.000 0.998 20 G CA -0.573 44.267 45.100 -0.433 0.000 0.668 20 G HN 0.210 nan 8.290 nan 0.000 0.516 21 Y N 0.778 121.080 120.300 0.003 0.000 2.328 21 Y HA 0.581 5.131 4.550 0.000 0.000 0.336 21 Y C 1.115 177.050 175.900 0.058 0.000 0.960 21 Y CA -0.237 57.860 58.100 -0.005 0.000 1.134 21 Y CB 2.258 40.694 38.460 -0.041 0.000 1.166 21 Y HN 0.282 nan 8.280 nan 0.000 0.464 22 T N -1.964 112.676 114.554 0.143 0.000 3.262 22 T HA 0.401 4.752 4.350 0.000 0.000 0.300 22 T C 1.081 175.811 174.700 0.049 0.000 0.959 22 T CA 0.048 62.176 62.100 0.047 0.000 0.936 22 T CB 0.041 68.840 68.868 -0.115 0.000 1.169 22 T HN 1.051 nan 8.240 nan 0.000 0.532 23 G N 1.324 110.176 108.800 0.087 0.000 2.141 23 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 23 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 23 G C 0.162 175.091 174.900 0.049 0.000 0.982 23 G CA 0.036 45.174 45.100 0.063 0.000 0.662 23 G HN 0.879 nan 8.290 nan 0.000 0.527 24 S N 0.678 116.406 115.700 0.047 0.000 2.546 24 S HA 0.359 4.829 4.470 0.000 0.000 0.290 24 S C 1.502 176.128 174.600 0.042 0.000 1.290 24 S CA 0.937 59.157 58.200 0.032 0.000 1.069 24 S CB 0.049 63.262 63.200 0.023 0.000 0.846 24 S HN 0.814 nan 8.310 nan 0.000 0.495 25 N N 0.804 119.530 118.700 0.042 0.000 2.828 25 N HA -0.151 4.590 4.740 0.000 0.000 0.248 25 N C -0.717 174.832 175.510 0.065 0.000 1.044 25 N CA 0.920 54.001 53.050 0.052 0.000 0.851 25 N CB -1.635 36.876 38.487 0.039 0.000 1.136 25 N HN 0.342 nan 8.380 nan 0.000 0.572 26 V N 1.202 121.159 119.914 0.071 0.000 2.427 26 V HA 0.234 4.354 4.120 0.000 0.000 0.286 26 V C 0.691 176.861 176.094 0.125 0.000 1.034 26 V CA -0.518 61.830 62.300 0.080 0.000 0.893 26 V CB 2.006 33.869 31.823 0.068 0.000 0.982 26 V HN -0.027 nan 8.190 nan 0.000 0.452 27 K N 3.756 124.237 120.400 0.135 0.000 2.253 27 K HA 0.598 4.919 4.320 0.000 0.000 0.277 27 K C -1.143 175.569 176.600 0.187 0.000 1.053 27 K CA -0.425 55.996 56.287 0.224 0.000 0.892 27 K CB 1.741 34.286 32.500 0.075 0.000 1.102 27 K HN 0.453 nan 8.250 nan 0.000 0.469 28 V N 2.579 122.660 119.914 0.278 0.000 2.378 28 V HA 0.358 4.478 4.120 0.000 0.000 0.288 28 V C -0.189 176.076 176.094 0.285 0.000 1.016 28 V CA -1.014 61.410 62.300 0.208 0.000 0.840 28 V CB 1.440 33.349 31.823 0.143 0.000 0.994 28 V HN 0.846 nan 8.190 nan 0.000 0.431 29 A N 4.906 127.861 122.820 0.225 0.000 2.276 29 A HA 0.677 4.998 4.320 0.000 0.000 0.300 29 A C -0.301 177.381 177.584 0.163 0.000 1.235 29 A CA -0.357 51.829 52.037 0.248 0.000 0.867 29 A CB 0.745 19.891 19.000 0.243 0.000 1.137 29 A HN 0.684 nan 8.150 nan 0.000 0.527 30 V N 5.398 125.396 119.914 0.140 0.000 2.320 30 V HA 0.169 4.289 4.120 0.000 0.000 0.265 30 V C 0.057 176.197 176.094 0.076 0.000 1.048 30 V CA 0.050 62.405 62.300 0.091 0.000 0.865 30 V CB 0.362 32.223 31.823 0.064 0.000 1.043 30 V HN 0.717 nan 8.190 nan 0.000 0.474 31 I N 5.450 126.068 120.570 0.080 0.000 2.291 31 I HA 0.431 4.601 4.170 0.000 0.000 0.292 31 I C 0.172 176.332 176.117 0.072 0.000 1.064 31 I CA 0.496 61.835 61.300 0.065 0.000 1.269 31 I CB 0.493 38.539 38.000 0.077 0.000 1.418 31 I HN 0.672 nan 8.210 nan 0.000 0.485 32 D N 2.605 123.041 120.400 0.059 0.000 3.734 32 D HA 0.059 4.699 4.640 0.000 0.000 0.350 32 D C 0.296 176.637 176.300 0.068 0.000 1.511 32 D CA -0.115 53.943 54.000 0.097 0.000 0.956 32 D CB 1.159 42.045 40.800 0.142 0.000 1.470 32 D HN 0.295 nan 8.370 nan 0.000 0.598 33 S N 0.018 115.777 115.700 0.098 0.000 2.660 33 S HA 0.519 4.989 4.470 0.000 0.000 0.227 33 S C 0.885 175.495 174.600 0.018 0.000 0.948 33 S CA 0.946 59.181 58.200 0.058 0.000 0.948 33 S CB -0.044 63.209 63.200 0.089 0.000 0.779 33 S HN 0.973 nan 8.310 nan 0.000 0.487 34 G N 0.581 109.378 108.800 -0.005 0.000 2.592 34 G HA2 0.038 3.998 3.960 0.000 0.000 0.684 34 G HA3 0.038 3.998 3.960 0.000 0.000 0.684 34 G C -1.194 173.711 174.900 0.009 0.000 1.291 34 G CA -0.631 44.446 45.100 -0.037 0.000 0.891 34 G HN 0.558 nan 8.290 nan 0.000 0.544 35 I N 0.128 120.715 120.570 0.028 0.000 2.607 35 I HA 0.275 4.445 4.170 0.000 0.000 0.290 35 I C -0.946 175.221 176.117 0.083 0.000 1.129 35 I CA -0.807 60.523 61.300 0.050 0.000 1.042 35 I CB 2.175 40.208 38.000 0.056 0.000 1.242 35 I HN 0.557 nan 8.210 nan 0.000 0.421 36 D N 3.998 124.431 120.400 0.055 0.000 2.367 36 D HA 0.020 4.660 4.640 0.000 0.000 0.255 36 D C 1.326 177.666 176.300 0.067 0.000 1.300 36 D CA 0.186 54.226 54.000 0.067 0.000 0.959 36 D CB 0.889 41.723 40.800 0.057 0.000 1.064 36 D HN 0.586 nan 8.370 nan 0.000 0.509 37 S N 1.553 117.296 115.700 0.073 0.000 2.474 37 S HA -0.124 4.347 4.470 0.000 0.000 0.235 37 S C 1.702 176.290 174.600 -0.020 0.000 0.997 37 S CA 0.400 58.599 58.200 -0.003 0.000 0.949 37 S CB 0.022 63.154 63.200 -0.114 0.000 0.766 37 S HN 0.256 nan 8.310 nan 0.000 0.517 38 S N 0.568 116.268 115.700 0.001 0.000 2.561 38 S HA 0.065 4.535 4.470 0.000 0.000 0.225 38 S C 0.612 175.201 174.600 -0.018 0.000 0.977 38 S CA -0.198 57.989 58.200 -0.021 0.000 0.926 38 S CB -0.469 62.713 63.200 -0.030 0.000 0.769 38 S HN 0.672 nan 8.310 nan 0.000 0.533 39 H N 3.403 122.430 119.070 -0.070 0.000 2.929 39 H HA 0.071 4.627 4.556 0.000 0.000 0.317 39 H C -1.773 173.515 175.328 -0.068 0.000 1.031 39 H CA -1.263 54.732 56.048 -0.089 0.000 1.466 39 H CB 1.263 30.954 29.762 -0.118 0.000 1.482 39 H HN 0.077 nan 8.280 nan 0.000 0.561 40 P HA -0.070 nan 4.420 nan 0.000 0.230 40 P C 0.538 177.939 177.300 0.168 0.000 1.158 40 P CA 0.743 63.882 63.100 0.065 0.000 0.769 40 P CB 0.503 32.200 31.700 -0.005 0.000 0.807 41 D N -0.602 120.036 120.400 0.396 0.000 2.388 41 D HA 0.216 4.856 4.640 0.000 0.000 0.221 41 D C 0.102 176.416 176.300 0.023 0.000 1.133 41 D CA 0.091 54.208 54.000 0.194 0.000 0.831 41 D CB -0.162 40.800 40.800 0.270 0.000 0.962 41 D HN 0.127 nan 8.370 nan 0.000 0.502 42 L N 0.211 121.448 121.223 0.023 0.000 2.388 42 L HA 0.483 4.823 4.340 0.000 0.000 0.264 42 L C -0.331 176.515 176.870 -0.040 0.000 0.998 42 L CA -1.001 53.808 54.840 -0.050 0.000 0.817 42 L CB 2.644 44.650 42.059 -0.090 0.000 1.338 42 L HN -0.335 nan 8.230 nan 0.000 0.414 43 K N 1.995 122.355 120.400 -0.066 0.000 2.535 43 K HA 0.558 4.879 4.320 0.000 0.000 0.253 43 K C -1.610 174.920 176.600 -0.118 0.000 0.953 43 K CA -0.493 55.742 56.287 -0.086 0.000 0.863 43 K CB 1.825 34.277 32.500 -0.080 0.000 1.111 43 K HN 0.364 nan 8.250 nan 0.000 0.431 44 V N 4.027 123.855 119.914 -0.143 0.000 2.383 44 V HA 0.251 4.371 4.120 0.000 0.000 0.275 44 V C 0.943 176.881 176.094 -0.260 0.000 1.036 44 V CA -0.166 62.029 62.300 -0.175 0.000 0.889 44 V CB 1.062 32.815 31.823 -0.117 0.000 0.985 44 V HN 0.984 nan 8.190 nan 0.000 0.459 45 A N 3.747 126.343 122.820 -0.373 0.000 2.081 45 A HA 0.652 4.972 4.320 0.000 0.000 0.214 45 A C 1.083 178.487 177.584 -0.300 0.000 1.158 45 A CA 0.989 52.782 52.037 -0.407 0.000 0.724 45 A CB -0.007 18.631 19.000 -0.603 0.000 0.826 45 A HN 1.271 nan 8.150 nan 0.000 0.463 46 G N -3.688 104.975 108.800 -0.227 0.000 2.325 46 G HA2 0.593 4.553 3.960 0.000 0.000 0.295 46 G HA3 0.593 4.553 3.960 0.000 0.000 0.295 46 G C -0.293 174.931 174.900 0.540 0.000 1.274 46 G CA 0.086 45.360 45.100 0.290 0.000 0.857 46 G HN 1.685 nan 8.290 nan 0.000 0.499 47 G N -1.990 107.114 108.800 0.507 0.000 2.356 47 G HA2 0.736 4.696 3.960 0.000 0.000 0.288 47 G HA3 0.736 4.696 3.960 0.000 0.000 0.288 47 G C -0.896 173.717 174.900 -0.477 0.000 1.302 47 G CA 1.026 46.065 45.100 -0.101 0.000 0.887 47 G HN 2.563 nan 8.290 nan 0.000 0.521 48 A N -1.224 121.099 122.820 -0.829 0.000 2.599 48 A HA 0.923 5.243 4.320 0.000 0.000 0.294 48 A C -0.536 176.684 177.584 -0.606 0.000 1.055 48 A CA 0.577 52.172 52.037 -0.737 0.000 0.683 48 A CB 1.296 19.648 19.000 -1.080 0.000 1.278 48 A HN 2.182 nan 8.150 nan 0.000 0.412 49 S N 1.227 116.667 115.700 -0.434 0.000 2.454 49 S HA 0.584 5.055 4.470 0.000 0.000 0.306 49 S C 0.372 174.796 174.600 -0.293 0.000 1.100 49 S CA -0.608 57.382 58.200 -0.351 0.000 1.087 49 S CB 0.449 63.458 63.200 -0.317 0.000 1.019 49 S HN 0.545 nan 8.310 nan 0.000 0.480 50 M N 4.104 123.541 119.600 -0.272 0.000 2.356 50 M HA 0.266 4.746 4.480 0.000 0.000 0.262 50 M C -0.338 175.637 176.300 -0.542 0.000 1.097 50 M CA 0.145 55.287 55.300 -0.263 0.000 0.991 50 M CB -0.140 32.400 32.600 -0.099 0.000 1.450 50 M HN 0.316 nan 8.290 nan 0.000 0.495 51 V N 2.989 122.563 119.914 -0.568 0.000 2.368 51 V HA 0.152 4.272 4.120 0.000 0.000 0.266 51 V C -1.429 174.255 176.094 -0.682 0.000 1.045 51 V CA -0.889 60.875 62.300 -0.894 0.000 0.899 51 V CB 0.974 32.471 31.823 -0.544 0.000 1.006 51 V HN 0.127 nan 8.190 nan 0.000 0.470 52 P HA -0.166 nan 4.420 nan 0.000 0.216 52 P C 1.543 178.694 177.300 -0.249 0.000 1.153 52 P CA 1.688 64.558 63.100 -0.383 0.000 0.858 52 P CB 0.191 31.732 31.700 -0.265 0.000 0.789 53 S N -2.363 113.194 115.700 -0.239 0.000 2.575 53 S HA 0.106 4.576 4.470 0.000 0.000 0.215 53 S C 0.524 175.046 174.600 -0.131 0.000 0.966 53 S CA -0.088 58.031 58.200 -0.135 0.000 0.911 53 S CB -0.512 62.644 63.200 -0.073 0.000 0.780 53 S HN 0.111 nan 8.310 nan 0.000 0.514 54 E N 1.723 121.813 120.200 -0.183 0.000 2.675 54 E HA 0.161 4.511 4.350 0.000 0.000 0.236 54 E C 0.008 176.501 176.600 -0.179 0.000 1.059 54 E CA -0.106 56.204 56.400 -0.151 0.000 0.775 54 E CB 1.212 30.830 29.700 -0.137 0.000 1.356 54 E HN 0.523 nan 8.360 nan 0.000 0.403 55 T N -1.022 113.442 114.554 -0.151 0.000 3.113 55 T HA -0.007 4.343 4.350 0.000 0.000 0.256 55 T C 0.737 175.330 174.700 -0.178 0.000 1.131 55 T CA -0.053 61.949 62.100 -0.163 0.000 1.074 55 T CB 0.002 68.798 68.868 -0.120 0.000 0.944 55 T HN 0.023 nan 8.240 nan 0.000 0.516 56 N N 2.831 121.433 118.700 -0.165 0.000 2.462 56 N HA 0.287 5.027 4.740 0.000 0.000 0.242 56 N C -1.835 173.493 175.510 -0.303 0.000 1.010 56 N CA -2.608 50.328 53.050 -0.189 0.000 0.939 56 N CB 1.977 40.420 38.487 -0.073 0.000 1.127 56 N HN 0.038 nan 8.380 nan 0.000 0.509 57 P HA -0.007 nan 4.420 nan 0.000 0.233 57 P C 0.220 177.195 177.300 -0.542 0.000 1.167 57 P CA 0.733 63.450 63.100 -0.637 0.000 0.770 57 P CB 0.001 31.160 31.700 -0.901 0.000 0.837 58 F N -0.265 119.648 119.950 -0.062 0.000 2.693 58 F HA 0.316 4.843 4.527 0.000 0.000 0.303 58 F C 1.265 177.043 175.800 -0.037 0.000 1.097 58 F CA -0.470 57.501 58.000 -0.048 0.000 1.330 58 F CB -0.397 38.576 39.000 -0.045 0.000 1.067 58 F HN -0.050 nan 8.300 nan 0.000 0.565 59 Q N 1.350 121.178 119.800 0.048 0.000 2.333 59 Q HA 0.249 4.589 4.340 0.000 0.000 0.268 59 Q C -1.517 174.485 176.000 0.002 0.000 1.007 59 Q CA -0.589 55.230 55.803 0.028 0.000 0.810 59 Q CB 1.338 30.081 28.738 0.008 0.000 1.264 59 Q HN 0.044 nan 8.270 nan 0.000 0.452 60 D N 3.326 123.739 120.400 0.021 0.000 2.460 60 D HA 0.191 4.831 4.640 0.000 0.000 0.232 60 D C -0.237 176.081 176.300 0.030 0.000 1.079 60 D CA -0.363 53.652 54.000 0.024 0.000 0.864 60 D CB 0.770 41.593 40.800 0.039 0.000 1.048 60 D HN 0.548 nan 8.370 nan 0.000 0.523 61 N N 3.016 121.729 118.700 0.022 0.000 2.398 61 N HA -0.066 4.675 4.740 0.000 0.000 0.188 61 N C 0.865 176.398 175.510 0.039 0.000 1.122 61 N CA 0.052 53.117 53.050 0.024 0.000 0.866 61 N CB 0.347 38.840 38.487 0.010 0.000 0.970 61 N HN 0.518 nan 8.380 nan 0.000 0.462 62 N N 0.553 119.287 118.700 0.057 0.000 2.571 62 N HA -0.097 4.643 4.740 0.000 0.000 0.195 62 N C 0.744 176.328 175.510 0.123 0.000 1.040 62 N CA 1.610 54.707 53.050 0.079 0.000 0.890 62 N CB 0.512 39.047 38.487 0.081 0.000 1.233 62 N HN 0.111 nan 8.380 nan 0.000 0.435 63 S N -1.644 114.139 115.700 0.139 0.000 1.538 63 S HA -0.177 4.293 4.470 0.000 0.000 0.249 63 S C 1.166 175.888 174.600 0.203 0.000 0.938 63 S CA 0.731 59.025 58.200 0.156 0.000 1.162 63 S CB -2.240 61.078 63.200 0.196 0.000 1.368 63 S HN 0.581 nan 8.310 nan 0.000 0.522 64 H N 1.981 121.143 119.070 0.154 0.000 2.326 64 H HA 0.083 4.639 4.556 0.000 0.000 0.301 64 H C 2.247 177.645 175.328 0.118 0.000 1.081 64 H CA 2.387 58.542 56.048 0.180 0.000 1.334 64 H CB -0.898 28.940 29.762 0.127 0.000 1.385 64 H HN 0.640 nan 8.280 nan 0.000 0.504 65 G N -0.487 108.431 108.800 0.198 0.000 2.432 65 G HA2 -0.236 3.725 3.960 0.000 0.000 0.219 65 G HA3 -0.236 3.725 3.960 0.000 0.000 0.219 65 G C 1.742 176.647 174.900 0.007 0.000 1.135 65 G CA 1.223 46.380 45.100 0.095 0.000 0.767 65 G HN 0.428 nan 8.290 nan 0.000 0.550 66 T N -0.485 114.073 114.554 0.005 0.000 2.821 66 T HA -0.073 4.277 4.350 0.000 0.000 0.267 66 T C 2.012 176.636 174.700 -0.128 0.000 1.046 66 T CA 1.081 63.147 62.100 -0.057 0.000 1.139 66 T CB -0.317 68.526 68.868 -0.041 0.000 0.871 66 T HN 0.386 nan 8.240 nan 0.000 0.454 67 H N 0.828 119.766 119.070 -0.221 0.000 2.326 67 H HA -0.016 4.540 4.556 0.000 0.000 0.301 67 H C 2.275 177.461 175.328 -0.237 0.000 1.081 67 H CA 1.398 57.266 56.048 -0.299 0.000 1.334 67 H CB -0.370 29.112 29.762 -0.467 0.000 1.385 67 H HN 0.135 nan 8.280 nan 0.000 0.504 68 V N 1.435 121.300 119.914 -0.083 0.000 2.332 68 V HA -0.292 3.829 4.120 0.000 0.000 0.248 68 V C 3.056 179.083 176.094 -0.111 0.000 1.055 68 V CA 1.699 63.941 62.300 -0.097 0.000 1.038 68 V CB -1.238 30.511 31.823 -0.122 0.000 0.651 68 V HN 0.574 nan 8.190 nan 0.000 0.450 69 A N 0.438 123.196 122.820 -0.103 0.000 1.940 69 A HA -0.117 4.203 4.320 0.000 0.000 0.219 69 A C 2.412 179.909 177.584 -0.146 0.000 1.176 69 A CA 1.974 53.954 52.037 -0.096 0.000 0.631 69 A CB -1.185 17.771 19.000 -0.074 0.000 0.814 69 A HN 0.550 nan 8.150 nan 0.000 0.446 70 G N -1.436 107.232 108.800 -0.220 0.000 2.422 70 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 70 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 70 G C 1.517 176.276 174.900 -0.236 0.000 1.140 70 G CA 1.564 46.514 45.100 -0.250 0.000 0.775 70 G HN 0.435 nan 8.290 nan 0.000 0.545 71 T N 0.795 115.187 114.554 -0.269 0.000 2.821 71 T HA -0.079 4.271 4.350 0.000 0.000 0.267 71 T C 2.598 177.157 174.700 -0.234 0.000 1.046 71 T CA 1.124 63.042 62.100 -0.303 0.000 1.139 71 T CB -0.151 68.501 68.868 -0.360 0.000 0.871 71 T HN 0.079 nan 8.240 nan 0.000 0.454 72 V N 0.955 120.775 119.914 -0.157 0.000 2.295 72 V HA 0.008 4.129 4.120 0.000 0.000 0.246 72 V C 1.972 178.025 176.094 -0.067 0.000 1.049 72 V CA 1.740 63.988 62.300 -0.087 0.000 1.024 72 V CB -0.561 31.237 31.823 -0.041 0.000 0.648 72 V HN 0.562 nan 8.190 nan 0.000 0.447 73 A N -1.458 121.313 122.820 -0.082 0.000 2.504 73 A HA 0.698 5.018 4.320 0.000 0.000 0.263 73 A C 0.547 178.082 177.584 -0.083 0.000 0.885 73 A CA 0.318 52.316 52.037 -0.065 0.000 1.086 73 A CB -0.283 18.691 19.000 -0.044 0.000 1.203 73 A HN 0.523 nan 8.150 nan 0.000 0.496 74 A N 0.507 123.265 122.820 -0.102 0.000 2.561 74 A HA 0.462 4.782 4.320 0.000 0.000 0.234 74 A C 0.430 177.973 177.584 -0.069 0.000 1.055 74 A CA 0.286 52.266 52.037 -0.095 0.000 0.756 74 A CB -0.175 18.767 19.000 -0.096 0.000 0.986 74 A HN 0.646 nan 8.150 nan 0.000 0.505 75 L N 1.575 122.767 121.223 -0.051 0.000 2.461 75 L HA 0.070 4.410 4.340 0.000 0.000 0.272 75 L C 0.822 177.659 176.870 -0.054 0.000 1.197 75 L CA -0.336 54.473 54.840 -0.051 0.000 0.836 75 L CB 0.224 42.264 42.059 -0.031 0.000 1.105 75 L HN 0.817 nan 8.230 nan 0.000 0.477 76 N N 2.562 121.216 118.700 -0.076 0.000 2.415 76 N HA 0.196 4.936 4.740 0.000 0.000 0.246 76 N C -0.887 174.590 175.510 -0.056 0.000 1.078 76 N CA -0.192 52.809 53.050 -0.081 0.000 0.942 76 N CB 0.017 38.427 38.487 -0.129 0.000 1.140 76 N HN 0.733 nan 8.380 nan 0.000 0.501 77 N N -0.278 118.398 118.700 -0.040 0.000 3.575 77 N HA 0.174 4.914 4.740 0.000 0.000 0.343 77 N C -0.650 174.846 175.510 -0.024 0.000 1.574 77 N CA -0.427 52.606 53.050 -0.028 0.000 0.832 77 N CB -0.230 38.247 38.487 -0.017 0.000 2.151 77 N HN 0.091 nan 8.380 nan 0.000 0.552 78 S N -1.193 114.497 115.700 -0.018 0.000 2.582 78 S HA 0.430 4.900 4.470 0.000 0.000 0.234 78 S C 0.493 175.081 174.600 -0.021 0.000 0.961 78 S CA -0.592 57.596 58.200 -0.020 0.000 0.953 78 S CB -1.396 61.794 63.200 -0.017 0.000 0.800 78 S HN 0.619 nan 8.310 nan 0.000 0.471 79 I N -3.810 116.751 120.570 -0.015 0.000 2.892 79 I HA 0.879 5.049 4.170 0.000 0.000 0.306 79 I C 0.754 176.836 176.117 -0.059 0.000 1.078 79 I CA -0.521 60.770 61.300 -0.014 0.000 1.032 79 I CB 1.308 39.339 38.000 0.052 0.000 1.229 79 I HN 0.267 nan 8.210 nan 0.000 0.435 80 G N 2.900 111.577 108.800 -0.206 0.000 2.574 80 G HA2 -0.168 3.792 3.960 0.000 0.000 0.286 80 G HA3 -0.168 3.792 3.960 0.000 0.000 0.286 80 G C 0.017 174.701 174.900 -0.361 0.000 1.212 80 G CA 0.764 45.529 45.100 -0.557 0.000 0.979 80 G HN 1.758 nan 8.290 nan 0.000 0.557 81 V N -1.976 117.824 119.914 -0.190 0.000 3.177 81 V HA 0.895 5.015 4.120 0.000 0.000 0.319 81 V C 0.166 176.225 176.094 -0.058 0.000 1.125 81 V CA -0.385 61.848 62.300 -0.111 0.000 1.029 81 V CB 1.690 33.464 31.823 -0.081 0.000 1.119 81 V HN 1.632 nan 8.190 nan 0.000 0.452 82 L N 1.614 122.808 121.223 -0.048 0.000 2.322 82 L HA 0.919 5.259 4.340 0.000 0.000 0.281 82 L C 0.458 177.308 176.870 -0.034 0.000 1.014 82 L CA 0.301 55.122 54.840 -0.031 0.000 0.815 82 L CB 1.123 43.183 42.059 0.002 0.000 1.247 82 L HN 1.085 nan 8.230 nan 0.000 0.421 83 G N 2.973 111.746 108.800 -0.046 0.000 2.562 83 G HA2 0.411 4.371 3.960 0.000 0.000 0.275 83 G HA3 0.411 4.371 3.960 0.000 0.000 0.275 83 G C 0.711 175.625 174.900 0.023 0.000 1.196 83 G CA -0.243 44.824 45.100 -0.055 0.000 0.908 83 G HN 0.596 nan 8.290 nan 0.000 0.524 84 V N 0.848 120.760 119.914 -0.003 0.000 2.343 84 V HA 0.013 4.133 4.120 0.000 0.000 0.247 84 V C 1.964 178.169 176.094 0.184 0.000 1.051 84 V CA 2.268 64.615 62.300 0.078 0.000 1.036 84 V CB -0.467 31.360 31.823 0.007 0.000 0.654 84 V HN 0.850 nan 8.190 nan 0.000 0.451 85 A N 0.168 123.034 122.820 0.078 0.000 3.105 85 A HA 0.534 4.854 4.320 0.000 0.000 0.336 85 A C -1.506 176.071 177.584 -0.012 0.000 1.042 85 A CA -0.936 51.139 52.037 0.064 0.000 0.851 85 A CB 0.429 19.463 19.000 0.057 0.000 1.068 85 A HN 0.313 nan 8.150 nan 0.000 0.477 86 P HA -0.051 nan 4.420 nan 0.000 0.230 86 P C 0.883 178.134 177.300 -0.081 0.000 1.158 86 P CA 1.074 64.114 63.100 -0.100 0.000 0.769 86 P CB 0.376 31.974 31.700 -0.171 0.000 0.807 87 S N -0.865 114.795 115.700 -0.066 0.000 2.556 87 S HA 0.332 4.802 4.470 0.000 0.000 0.216 87 S C 1.089 175.680 174.600 -0.015 0.000 0.970 87 S CA -0.345 57.829 58.200 -0.043 0.000 0.912 87 S CB -0.198 62.978 63.200 -0.040 0.000 0.790 87 S HN 0.204 nan 8.310 nan 0.000 0.504 88 A N 1.627 124.445 122.820 -0.003 0.000 2.466 88 A HA 0.428 4.748 4.320 0.000 0.000 0.238 88 A C 0.401 177.996 177.584 0.018 0.000 1.074 88 A CA -0.112 51.941 52.037 0.026 0.000 0.774 88 A CB 0.172 19.196 19.000 0.040 0.000 1.015 88 A HN 0.255 nan 8.150 nan 0.000 0.498 89 S N 0.774 116.512 115.700 0.062 0.000 2.416 89 S HA 0.345 4.815 4.470 0.000 0.000 0.287 89 S C -0.359 174.260 174.600 0.031 0.000 1.139 89 S CA -0.227 57.995 58.200 0.036 0.000 1.058 89 S CB -0.007 63.303 63.200 0.183 0.000 0.967 89 S HN 0.564 nan 8.310 nan 0.000 0.495 90 L N 5.447 126.576 121.223 -0.155 0.000 2.275 90 L HA 0.514 4.854 4.340 0.000 0.000 0.288 90 L C -1.516 175.199 176.870 -0.259 0.000 1.046 90 L CA -0.268 54.522 54.840 -0.085 0.000 0.805 90 L CB 0.188 42.204 42.059 -0.073 0.000 1.193 90 L HN 0.513 nan 8.230 nan 0.000 0.426 91 Y N 3.902 124.272 120.300 0.118 0.000 2.341 91 Y HA 0.665 5.215 4.550 0.000 0.000 0.338 91 Y C 0.351 176.298 175.900 0.078 0.000 0.965 91 Y CA -0.835 57.358 58.100 0.154 0.000 1.108 91 Y CB 1.799 40.421 38.460 0.269 0.000 1.180 91 Y HN 0.708 nan 8.280 nan 0.000 0.458 92 A N 3.563 126.476 122.820 0.156 0.000 2.343 92 A HA 0.574 4.894 4.320 0.000 0.000 0.305 92 A C -0.833 176.650 177.584 -0.168 0.000 1.308 92 A CA -0.482 51.565 52.037 0.016 0.000 0.949 92 A CB -0.319 18.698 19.000 0.029 0.000 1.148 92 A HN 0.550 nan 8.150 nan 0.000 0.545 93 V N 4.614 124.444 119.914 -0.140 0.000 2.275 93 V HA 0.194 4.314 4.120 0.000 0.000 0.272 93 V C 0.440 176.435 176.094 -0.165 0.000 1.028 93 V CA -0.523 61.624 62.300 -0.256 0.000 0.810 93 V CB 0.805 32.544 31.823 -0.140 0.000 1.043 93 V HN 0.859 nan 8.190 nan 0.000 0.453 94 K N 3.750 124.014 120.400 -0.227 0.000 2.310 94 K HA 0.348 4.668 4.320 0.000 0.000 0.290 94 K C 0.539 177.072 176.600 -0.111 0.000 1.077 94 K CA -0.088 56.107 56.287 -0.153 0.000 0.922 94 K CB 1.171 33.548 32.500 -0.205 0.000 1.057 94 K HN 0.598 nan 8.250 nan 0.000 0.479 95 V N 2.598 122.505 119.914 -0.012 0.000 3.398 95 V HA 0.314 4.434 4.120 0.000 0.000 0.298 95 V C -0.255 175.970 176.094 0.217 0.000 1.496 95 V CA -0.435 61.922 62.300 0.094 0.000 1.044 95 V CB -0.111 31.785 31.823 0.123 0.000 0.880 95 V HN 0.481 nan 8.190 nan 0.000 0.443 96 L N 1.338 122.637 121.223 0.126 0.000 2.362 96 L HA 0.916 5.256 4.340 0.000 0.000 0.271 96 L C 0.784 177.715 176.870 0.102 0.000 1.002 96 L CA -0.320 54.611 54.840 0.151 0.000 0.818 96 L CB 1.707 43.806 42.059 0.067 0.000 1.298 96 L HN 0.215 nan 8.230 nan 0.000 0.420 97 G N 0.268 109.156 108.800 0.146 0.000 2.525 97 G HA2 0.441 4.401 3.960 0.000 0.000 0.287 97 G HA3 0.441 4.401 3.960 0.000 0.000 0.287 97 G C 0.938 175.867 174.900 0.049 0.000 1.350 97 G CA 0.136 45.283 45.100 0.078 0.000 1.039 97 G HN 0.786 nan 8.290 nan 0.000 0.513 98 A N -0.061 122.778 122.820 0.032 0.000 1.948 98 A HA -0.149 4.171 4.320 0.000 0.000 0.220 98 A C 1.879 179.478 177.584 0.026 0.000 1.177 98 A CA 2.473 54.526 52.037 0.026 0.000 0.636 98 A CB -0.564 18.447 19.000 0.019 0.000 0.815 98 A HN 0.673 nan 8.150 nan 0.000 0.449 99 D N -2.057 118.361 120.400 0.030 0.000 2.363 99 D HA 0.269 4.910 4.640 0.000 0.000 0.226 99 D C 1.131 177.428 176.300 -0.004 0.000 1.020 99 D CA 0.951 54.960 54.000 0.014 0.000 0.892 99 D CB -0.739 40.072 40.800 0.018 0.000 0.900 99 D HN 0.893 nan 8.370 nan 0.000 0.531 100 G N -0.284 108.514 108.800 -0.003 0.000 2.159 100 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 100 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 100 G C 0.252 175.126 174.900 -0.044 0.000 0.977 100 G CA 0.493 45.563 45.100 -0.050 0.000 0.652 100 G HN 0.961 nan 8.290 nan 0.000 0.531 101 S N -0.967 114.738 115.700 0.010 0.000 2.600 101 S HA 0.933 5.403 4.470 0.000 0.000 0.300 101 S C -0.020 174.619 174.600 0.064 0.000 1.087 101 S CA 0.237 58.438 58.200 0.002 0.000 0.965 101 S CB 2.805 65.995 63.200 -0.017 0.000 1.089 101 S HN 1.833 nan 8.310 nan 0.000 0.496 102 G N 0.742 109.526 108.800 -0.027 0.000 2.690 102 G HA2 0.531 4.491 3.960 0.000 0.000 0.293 102 G HA3 0.531 4.491 3.960 0.000 0.000 0.293 102 G C -1.474 173.158 174.900 -0.446 0.000 1.399 102 G CA -0.775 44.258 45.100 -0.111 0.000 0.890 102 G HN 0.607 nan 8.290 nan 0.000 0.485 103 Q N 0.040 119.150 119.800 -1.150 0.000 2.373 103 Q HA 0.149 4.489 4.340 0.000 0.000 0.255 103 Q C 0.632 176.419 176.000 -0.356 0.000 0.980 103 Q CA -0.354 54.947 55.803 -0.837 0.000 0.882 103 Q CB 1.047 29.006 28.738 -1.299 0.000 1.249 103 Q HN 0.630 nan 8.270 nan 0.000 0.438 104 Y N 0.986 121.117 120.300 -0.281 0.000 2.151 104 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 104 Y C 2.531 178.398 175.900 -0.056 0.000 1.166 104 Y CA 1.979 60.008 58.100 -0.119 0.000 1.163 104 Y CB -0.477 37.932 38.460 -0.085 0.000 0.974 104 Y HN 0.711 nan 8.280 nan 0.000 0.511 105 S N -1.263 114.481 115.700 0.073 0.000 2.399 105 S HA -0.196 4.274 4.470 0.000 0.000 0.231 105 S C 1.760 176.512 174.600 0.253 0.000 1.022 105 S CA 1.168 59.449 58.200 0.134 0.000 0.983 105 S CB -0.851 62.429 63.200 0.134 0.000 0.803 105 S HN 0.475 nan 8.310 nan 0.000 0.480 106 W N 1.291 122.615 121.300 0.040 0.000 2.381 106 W HA 0.218 4.878 4.660 0.000 0.000 0.301 106 W C 2.041 178.561 176.519 0.003 0.000 1.205 106 W CA -0.743 56.609 57.345 0.012 0.000 1.285 106 W CB -1.403 28.055 29.460 -0.003 0.000 1.133 106 W HN 0.305 nan 8.180 nan 0.000 0.521 107 I N 0.183 120.870 120.570 0.194 0.000 2.226 107 I HA -0.264 3.906 4.170 0.000 0.000 0.245 107 I C 2.366 178.539 176.117 0.093 0.000 1.100 107 I CA 1.374 62.728 61.300 0.090 0.000 1.374 107 I CB -1.080 36.902 38.000 -0.031 0.000 1.057 107 I HN -0.164 nan 8.210 nan 0.000 0.413 108 I N 0.377 121.006 120.570 0.099 0.000 2.226 108 I HA -0.315 3.855 4.170 0.000 0.000 0.245 108 I C 2.138 178.323 176.117 0.113 0.000 1.100 108 I CA 1.184 62.543 61.300 0.097 0.000 1.374 108 I CB -0.517 37.542 38.000 0.097 0.000 1.057 108 I HN 0.282 nan 8.210 nan 0.000 0.413 109 N N 1.111 119.893 118.700 0.137 0.000 2.149 109 N HA -0.144 4.596 4.740 0.000 0.000 0.188 109 N C 1.884 177.486 175.510 0.154 0.000 1.019 109 N CA 1.656 54.789 53.050 0.138 0.000 0.857 109 N CB -0.783 37.785 38.487 0.134 0.000 0.997 109 N HN 0.453 nan 8.380 nan 0.000 0.426 110 G N 1.024 109.903 108.800 0.131 0.000 2.402 110 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 110 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 110 G C 1.688 176.703 174.900 0.191 0.000 1.162 110 G CA 0.357 45.536 45.100 0.131 0.000 0.777 110 G HN 0.265 nan 8.290 nan 0.000 0.539 111 I N 0.613 121.268 120.570 0.141 0.000 2.179 111 I HA -0.143 4.028 4.170 0.000 0.000 0.242 111 I C 2.753 178.944 176.117 0.124 0.000 1.088 111 I CA 1.077 62.451 61.300 0.123 0.000 1.357 111 I CB -0.145 37.907 38.000 0.086 0.000 1.051 111 I HN 0.112 nan 8.210 nan 0.000 0.409 112 E N -0.075 120.197 120.200 0.121 0.000 2.085 112 E HA -0.287 4.063 4.350 0.000 0.000 0.194 112 E C 1.838 178.506 176.600 0.113 0.000 0.994 112 E CA 1.537 57.994 56.400 0.096 0.000 0.801 112 E CB -0.408 29.345 29.700 0.088 0.000 0.743 112 E HN 0.639 nan 8.360 nan 0.000 0.453 113 W N 1.599 122.899 121.300 0.000 0.000 2.358 113 W HA -0.179 4.481 4.660 0.000 0.000 0.303 113 W C 2.440 178.942 176.519 -0.029 0.000 1.208 113 W CA 2.331 59.669 57.345 -0.011 0.000 1.274 113 W CB -0.207 29.249 29.460 -0.006 0.000 1.138 113 W HN 0.059 nan 8.180 nan 0.000 0.515 114 A N 0.399 123.404 122.820 0.308 0.000 1.902 114 A HA -0.195 4.125 4.320 0.000 0.000 0.217 114 A C 1.962 179.482 177.584 -0.106 0.000 1.181 114 A CA 2.024 54.138 52.037 0.128 0.000 0.623 114 A CB -1.006 18.111 19.000 0.195 0.000 0.818 114 A HN 0.404 nan 8.150 nan 0.000 0.443 115 I N -0.257 120.277 120.570 -0.060 0.000 2.179 115 I HA -0.275 3.895 4.170 0.000 0.000 0.242 115 I C 2.950 178.967 176.117 -0.165 0.000 1.088 115 I CA 1.150 62.399 61.300 -0.086 0.000 1.357 115 I CB -0.375 37.601 38.000 -0.040 0.000 1.051 115 I HN 0.343 nan 8.210 nan 0.000 0.409 116 A N 0.402 123.095 122.820 -0.213 0.000 2.019 116 A HA -0.158 4.162 4.320 0.000 0.000 0.219 116 A C 1.820 179.172 177.584 -0.386 0.000 1.164 116 A CA 1.543 53.422 52.037 -0.263 0.000 0.644 116 A CB -0.569 18.278 19.000 -0.256 0.000 0.805 116 A HN 0.485 nan 8.150 nan 0.000 0.449 117 N N 0.373 118.713 118.700 -0.600 0.000 2.268 117 N HA -0.007 4.733 4.740 0.000 0.000 0.204 117 N C -0.632 174.607 175.510 -0.452 0.000 1.124 117 N CA 0.095 52.734 53.050 -0.684 0.000 0.838 117 N CB 0.059 37.733 38.487 -1.356 0.000 0.994 117 N HN 0.379 nan 8.380 nan 0.000 0.489 118 N N 0.886 119.405 118.700 -0.302 0.000 2.758 118 N HA -0.148 4.592 4.740 0.000 0.000 0.248 118 N C -0.396 175.008 175.510 -0.176 0.000 1.076 118 N CA 0.678 53.614 53.050 -0.189 0.000 0.696 118 N CB -1.047 37.352 38.487 -0.146 0.000 0.979 118 N HN 0.308 nan 8.380 nan 0.000 0.550 119 M N 0.582 120.067 119.600 -0.191 0.000 2.249 119 M HA 0.024 4.504 4.480 0.000 0.000 0.340 119 M C 1.560 177.838 176.300 -0.038 0.000 1.166 119 M CA 0.589 55.819 55.300 -0.116 0.000 1.115 119 M CB 0.267 32.834 32.600 -0.055 0.000 1.606 119 M HN 0.035 nan 8.290 nan 0.000 0.448 120 D N 1.345 121.747 120.400 0.002 0.000 2.240 120 D HA 0.086 4.726 4.640 0.000 0.000 0.206 120 D C 0.091 176.418 176.300 0.046 0.000 0.963 120 D CA 0.973 54.991 54.000 0.029 0.000 0.863 120 D CB 0.644 41.471 40.800 0.045 0.000 0.973 120 D HN 0.302 nan 8.370 nan 0.000 0.501 121 V N 1.360 121.310 119.914 0.060 0.000 2.808 121 V HA 0.369 4.489 4.120 0.000 0.000 0.308 121 V C -0.433 175.710 176.094 0.082 0.000 1.099 121 V CA -0.748 61.594 62.300 0.070 0.000 0.920 121 V CB 2.942 34.812 31.823 0.077 0.000 1.014 121 V HN -0.120 nan 8.190 nan 0.000 0.425 122 I N 3.325 123.942 120.570 0.078 0.000 2.404 122 I HA 0.442 4.612 4.170 0.000 0.000 0.293 122 I C -0.345 175.822 176.117 0.083 0.000 0.992 122 I CA -0.397 60.957 61.300 0.089 0.000 1.149 122 I CB 1.903 39.954 38.000 0.085 0.000 1.315 122 I HN 0.700 nan 8.210 nan 0.000 0.446 123 N N 6.728 125.480 118.700 0.087 0.000 2.392 123 N HA 0.525 5.265 4.740 0.000 0.000 0.283 123 N C -1.193 174.367 175.510 0.083 0.000 1.003 123 N CA -0.440 52.657 53.050 0.079 0.000 0.892 123 N CB 1.165 39.694 38.487 0.070 0.000 1.193 123 N HN 0.503 nan 8.380 nan 0.000 0.487 124 M N 2.476 122.125 119.600 0.081 0.000 2.016 124 M HA 0.212 4.693 4.480 0.000 0.000 0.315 124 M C -0.498 175.856 176.300 0.091 0.000 0.930 124 M CA -0.379 54.971 55.300 0.082 0.000 0.899 124 M CB 1.262 33.903 32.600 0.069 0.000 1.401 124 M HN 0.449 nan 8.290 nan 0.000 0.386 125 S N 4.296 120.074 115.700 0.130 0.000 3.983 125 S HA 0.388 4.858 4.470 0.000 0.000 0.194 125 S C -0.558 174.144 174.600 0.169 0.000 1.464 125 S CA -0.422 57.884 58.200 0.177 0.000 1.021 125 S CB -0.907 62.436 63.200 0.237 0.000 1.424 125 S HN 0.522 nan 8.310 nan 0.000 0.473 126 L N -2.246 119.022 121.223 0.075 0.000 2.568 126 L HA 1.086 5.426 4.340 0.000 0.000 0.257 126 L C -0.354 176.511 176.870 -0.008 0.000 1.024 126 L CA -0.863 53.983 54.840 0.010 0.000 0.854 126 L CB 0.898 42.955 42.059 -0.004 0.000 1.460 126 L HN 0.123 nan 8.230 nan 0.000 0.409 127 G N -1.807 106.972 108.800 -0.035 0.000 2.466 127 G HA2 0.727 4.687 3.960 0.000 0.000 0.291 127 G HA3 0.727 4.687 3.960 0.000 0.000 0.291 127 G C -1.465 173.424 174.900 -0.018 0.000 1.460 127 G CA -0.062 45.022 45.100 -0.026 0.000 0.791 127 G HN 1.197 nan 8.290 nan 0.000 0.505 128 G N -0.892 107.931 108.800 0.037 0.000 2.690 128 G HA2 0.754 4.714 3.960 0.000 0.000 0.291 128 G HA3 0.754 4.714 3.960 0.000 0.000 0.291 128 G C -1.909 173.098 174.900 0.178 0.000 1.403 128 G CA -0.850 44.309 45.100 0.098 0.000 0.864 128 G HN 0.431 nan 8.290 nan 0.000 0.480 129 P HA 0.059 nan 4.420 nan 0.000 0.229 129 P C 0.462 177.926 177.300 0.274 0.000 1.160 129 P CA 0.467 63.670 63.100 0.172 0.000 0.777 129 P CB 0.410 32.164 31.700 0.089 0.000 0.814 130 S N -0.547 115.266 115.700 0.188 0.000 2.537 130 S HA 0.644 5.114 4.470 0.000 0.000 0.301 130 S C 0.559 174.953 174.600 -0.343 0.000 1.092 130 S CA -0.645 57.523 58.200 -0.053 0.000 1.048 130 S CB 1.984 65.126 63.200 -0.096 0.000 1.053 130 S HN 0.117 nan 8.310 nan 0.000 0.501 131 G N 0.828 109.006 108.800 -1.037 0.000 2.537 131 G HA2 0.668 4.628 3.960 0.000 0.000 0.297 131 G HA3 0.668 4.628 3.960 0.000 0.000 0.297 131 G C -0.500 174.294 174.900 -0.176 0.000 1.310 131 G CA -0.534 44.099 45.100 -0.778 0.000 1.027 131 G HN 1.018 nan 8.290 nan 0.000 0.505 132 S N -2.650 113.089 115.700 0.065 0.000 2.556 132 S HA 0.598 5.068 4.470 0.000 0.000 0.271 132 S C 0.896 175.523 174.600 0.046 0.000 1.135 132 S CA 0.337 58.541 58.200 0.006 0.000 0.858 132 S CB 1.446 64.633 63.200 -0.022 0.000 1.114 132 S HN 1.478 nan 8.310 nan 0.000 0.468 133 A N 1.807 124.624 122.820 -0.005 0.000 1.908 133 A HA 0.196 4.516 4.320 0.000 0.000 0.218 133 A C 2.288 179.855 177.584 -0.029 0.000 1.181 133 A CA 2.115 54.138 52.037 -0.023 0.000 0.627 133 A CB -1.559 17.428 19.000 -0.023 0.000 0.818 133 A HN 1.608 nan 8.150 nan 0.000 0.445 134 A N -0.790 122.032 122.820 0.003 0.000 1.930 134 A HA 0.028 4.348 4.320 0.000 0.000 0.217 134 A C 2.110 179.711 177.584 0.028 0.000 1.175 134 A CA 1.639 53.686 52.037 0.016 0.000 0.627 134 A CB -0.523 18.499 19.000 0.037 0.000 0.815 134 A HN 0.621 nan 8.150 nan 0.000 0.443 135 L N 0.003 121.275 121.223 0.083 0.000 2.027 135 L HA -0.094 4.247 4.340 0.000 0.000 0.206 135 L C 2.285 179.118 176.870 -0.062 0.000 1.074 135 L CA 2.546 57.448 54.840 0.104 0.000 0.745 135 L CB -0.555 41.669 42.059 0.274 0.000 0.898 135 L HN 0.437 nan 8.230 nan 0.000 0.433 136 K N -0.768 119.461 120.400 -0.284 0.000 2.103 136 K HA -0.175 4.146 4.320 0.000 0.000 0.207 136 K C 1.941 178.342 176.600 -0.332 0.000 1.048 136 K CA 1.336 57.183 56.287 -0.734 0.000 0.930 136 K CB -0.199 31.796 32.500 -0.841 0.000 0.716 136 K HN 0.455 nan 8.250 nan 0.000 0.444 137 A N 0.836 123.554 122.820 -0.170 0.000 1.930 137 A HA -0.059 4.261 4.320 0.000 0.000 0.217 137 A C 2.258 179.805 177.584 -0.063 0.000 1.175 137 A CA 1.678 53.657 52.037 -0.096 0.000 0.627 137 A CB -0.603 18.365 19.000 -0.053 0.000 0.815 137 A HN 0.469 nan 8.150 nan 0.000 0.443 138 A N 0.044 122.839 122.820 -0.042 0.000 1.873 138 A HA 0.011 4.331 4.320 0.000 0.000 0.215 138 A C 2.343 179.923 177.584 -0.007 0.000 1.186 138 A CA 2.164 54.198 52.037 -0.005 0.000 0.616 138 A CB -1.263 17.753 19.000 0.025 0.000 0.823 138 A HN 1.113 nan 8.150 nan 0.000 0.442 139 V N -1.594 118.307 119.914 -0.022 0.000 2.427 139 V HA -0.198 3.922 4.120 0.000 0.000 0.248 139 V C 1.746 177.831 176.094 -0.016 0.000 1.051 139 V CA 2.435 64.736 62.300 0.002 0.000 1.048 139 V CB -1.032 30.820 31.823 0.048 0.000 0.666 139 V HN 0.376 nan 8.190 nan 0.000 0.456 140 D N 0.573 120.937 120.400 -0.059 0.000 2.144 140 D HA -0.131 4.509 4.640 0.000 0.000 0.200 140 D C 2.110 178.395 176.300 -0.024 0.000 0.978 140 D CA 1.849 55.822 54.000 -0.045 0.000 0.833 140 D CB -0.271 40.486 40.800 -0.072 0.000 0.961 140 D HN 0.598 nan 8.370 nan 0.000 0.470 141 K N 0.679 121.064 120.400 -0.024 0.000 2.057 141 K HA -0.093 4.227 4.320 0.000 0.000 0.207 141 K C 2.001 178.597 176.600 -0.006 0.000 1.049 141 K CA 1.216 57.495 56.287 -0.014 0.000 0.931 141 K CB -0.024 32.469 32.500 -0.012 0.000 0.714 141 K HN 0.021 nan 8.250 nan 0.000 0.440 142 A N 0.707 123.528 122.820 0.002 0.000 1.908 142 A HA -0.121 4.199 4.320 0.000 0.000 0.218 142 A C 2.233 179.823 177.584 0.009 0.000 1.181 142 A CA 1.727 53.770 52.037 0.009 0.000 0.627 142 A CB -0.643 18.372 19.000 0.025 0.000 0.818 142 A HN 0.187 nan 8.150 nan 0.000 0.445 143 V N -0.277 119.643 119.914 0.011 0.000 2.427 143 V HA -0.194 3.926 4.120 0.000 0.000 0.248 143 V C 3.017 179.114 176.094 0.006 0.000 1.051 143 V CA 1.757 64.064 62.300 0.013 0.000 1.048 143 V CB -1.129 30.704 31.823 0.017 0.000 0.666 143 V HN 0.611 nan 8.190 nan 0.000 0.456 144 A N -0.377 122.443 122.820 -0.000 0.000 1.972 144 A HA -0.171 4.149 4.320 0.000 0.000 0.219 144 A C 2.321 179.903 177.584 -0.003 0.000 1.169 144 A CA 2.033 54.068 52.037 -0.003 0.000 0.635 144 A CB -0.483 18.513 19.000 -0.007 0.000 0.810 144 A HN 0.520 nan 8.150 nan 0.000 0.446 145 S N -1.732 113.965 115.700 -0.004 0.000 2.603 145 S HA 0.348 4.819 4.470 0.000 0.000 0.220 145 S C 1.371 175.969 174.600 -0.004 0.000 0.967 145 S CA 0.851 59.046 58.200 -0.008 0.000 0.920 145 S CB 0.124 63.314 63.200 -0.016 0.000 0.773 145 S HN 1.562 nan 8.310 nan 0.000 0.529 146 G N 0.601 109.404 108.800 0.004 0.000 2.184 146 G HA2 -0.213 3.747 3.960 0.000 0.000 0.206 146 G HA3 -0.213 3.747 3.960 0.000 0.000 0.206 146 G C 0.042 174.954 174.900 0.020 0.000 0.995 146 G CA -0.218 44.890 45.100 0.013 0.000 0.651 146 G HN 0.372 nan 8.290 nan 0.000 0.511 147 V N 1.535 121.459 119.914 0.017 0.000 2.583 147 V HA 0.490 4.610 4.120 0.000 0.000 0.287 147 V C 1.099 177.215 176.094 0.036 0.000 1.051 147 V CA -0.633 61.682 62.300 0.025 0.000 1.010 147 V CB 1.780 33.617 31.823 0.022 0.000 0.988 147 V HN 0.220 nan 8.190 nan 0.000 0.478 148 V N 5.932 125.874 119.914 0.046 0.000 2.455 148 V HA 0.196 4.316 4.120 0.000 0.000 0.273 148 V C 0.105 176.232 176.094 0.054 0.000 1.045 148 V CA -0.109 62.221 62.300 0.051 0.000 0.976 148 V CB 1.313 33.172 31.823 0.059 0.000 0.993 148 V HN 0.622 nan 8.190 nan 0.000 0.475 149 V N 6.535 126.481 119.914 0.054 0.000 2.357 149 V HA 0.487 4.608 4.120 0.000 0.000 0.284 149 V C -0.144 175.987 176.094 0.062 0.000 1.018 149 V CA -0.455 61.881 62.300 0.061 0.000 0.841 149 V CB 1.742 33.603 31.823 0.063 0.000 0.991 149 V HN 0.600 nan 8.190 nan 0.000 0.437 150 V N 3.699 123.652 119.914 0.065 0.000 2.604 150 V HA 0.962 5.082 4.120 0.000 0.000 0.305 150 V C 0.135 176.267 176.094 0.064 0.000 1.043 150 V CA -0.414 61.923 62.300 0.062 0.000 0.888 150 V CB 1.780 33.641 31.823 0.064 0.000 0.995 150 V HN 1.021 nan 8.190 nan 0.000 0.429 151 A N 2.776 125.630 122.820 0.056 0.000 2.556 151 A HA 0.946 5.266 4.320 0.000 0.000 0.294 151 A C -0.178 177.433 177.584 0.046 0.000 1.091 151 A CA -0.304 51.766 52.037 0.054 0.000 0.704 151 A CB 1.584 20.613 19.000 0.048 0.000 1.300 151 A HN 1.547 nan 8.150 nan 0.000 0.406 152 A N 0.343 123.196 122.820 0.055 0.000 2.498 152 A HA 0.500 4.820 4.320 0.000 0.000 0.239 152 A C 1.391 178.984 177.584 0.016 0.000 1.068 152 A CA 0.460 52.530 52.037 0.055 0.000 0.766 152 A CB -0.119 18.927 19.000 0.077 0.000 1.003 152 A HN 2.187 nan 8.150 nan 0.000 0.497 153 A N 2.098 124.922 122.820 0.007 0.000 1.969 153 A HA 0.444 4.764 4.320 0.000 0.000 0.218 153 A C 1.487 179.043 177.584 -0.046 0.000 1.169 153 A CA 1.733 53.745 52.037 -0.041 0.000 0.635 153 A CB -0.816 18.151 19.000 -0.056 0.000 0.810 153 A HN 2.837 nan 8.150 nan 0.000 0.445 154 G N -1.852 106.949 108.800 0.003 0.000 2.459 154 G HA2 0.084 4.044 3.960 0.000 0.000 0.685 154 G HA3 0.084 4.044 3.960 0.000 0.000 0.685 154 G C -0.918 174.022 174.900 0.067 0.000 1.303 154 G CA -0.248 44.857 45.100 0.009 0.000 0.907 154 G HN 0.211 nan 8.290 nan 0.000 0.632 155 N N 0.464 119.204 118.700 0.067 0.000 2.535 155 N HA 0.217 4.957 4.740 0.000 0.000 0.294 155 N C 0.682 176.259 175.510 0.112 0.000 1.408 155 N CA -0.286 52.853 53.050 0.149 0.000 0.927 155 N CB 1.120 39.607 38.487 -0.000 0.000 1.276 155 N HN 0.537 nan 8.380 nan 0.000 0.505 156 E N 0.014 120.256 120.200 0.070 0.000 2.479 156 E HA 0.153 4.503 4.350 0.000 0.000 0.193 156 E C 1.372 178.005 176.600 0.055 0.000 1.049 156 E CA -0.102 56.324 56.400 0.044 0.000 0.870 156 E CB 0.251 29.958 29.700 0.011 0.000 0.944 156 E HN 0.453 nan 8.360 nan 0.000 0.492 157 G N 1.693 110.537 108.800 0.073 0.000 2.564 157 G HA2 -0.326 3.634 3.960 0.000 0.000 0.273 157 G HA3 -0.326 3.634 3.960 0.000 0.000 0.273 157 G C 0.352 175.285 174.900 0.055 0.000 1.242 157 G CA 0.517 45.655 45.100 0.063 0.000 0.951 157 G HN 0.355 nan 8.290 nan 0.000 0.564 158 T N -3.266 111.341 114.554 0.088 0.000 2.944 158 T HA 0.683 5.033 4.350 0.000 0.000 0.284 158 T C 0.280 175.041 174.700 0.102 0.000 1.010 158 T CA 0.576 62.755 62.100 0.131 0.000 1.025 158 T CB 2.022 71.020 68.868 0.216 0.000 1.079 158 T HN 1.904 nan 8.240 nan 0.000 0.516 159 S N 0.621 116.391 115.700 0.117 0.000 2.605 159 S HA 0.536 5.006 4.470 0.000 0.000 0.142 159 S C 0.798 175.453 174.600 0.091 0.000 1.452 159 S CA 0.274 58.525 58.200 0.084 0.000 1.240 159 S CB -0.940 62.297 63.200 0.062 0.000 1.538 159 S HN 1.777 nan 8.310 nan 0.000 0.394 160 G N 2.800 111.654 108.800 0.090 0.000 2.596 160 G HA2 -0.357 3.604 3.960 0.000 0.000 0.304 160 G HA3 -0.357 3.604 3.960 0.000 0.000 0.304 160 G C 1.000 175.922 174.900 0.037 0.000 1.189 160 G CA 0.927 46.061 45.100 0.056 0.000 0.986 160 G HN 1.743 nan 8.290 nan 0.000 0.548 161 S N -0.283 115.411 115.700 -0.010 0.000 2.556 161 S HA 0.563 5.033 4.470 0.000 0.000 0.216 161 S C 0.888 175.549 174.600 0.101 0.000 0.970 161 S CA 1.062 59.202 58.200 -0.099 0.000 0.912 161 S CB 0.322 63.444 63.200 -0.131 0.000 0.790 161 S HN 1.005 nan 8.310 nan 0.000 0.504 162 S N 2.446 118.235 115.700 0.148 0.000 2.565 162 S HA 0.428 4.898 4.470 0.000 0.000 0.274 162 S C 0.169 174.876 174.600 0.178 0.000 1.309 162 S CA -0.446 57.836 58.200 0.138 0.000 1.043 162 S CB 1.317 64.562 63.200 0.074 0.000 0.939 162 S HN 0.539 nan 8.310 nan 0.000 0.504 163 S N 1.393 117.138 115.700 0.075 0.000 2.549 163 S HA 0.199 4.669 4.470 0.000 0.000 0.283 163 S C 1.026 175.573 174.600 -0.089 0.000 1.320 163 S CA -0.106 58.041 58.200 -0.087 0.000 1.058 163 S CB 0.244 63.373 63.200 -0.119 0.000 0.882 163 S HN 0.859 nan 8.310 nan 0.000 0.498 164 T N 1.305 115.772 114.554 -0.145 0.000 3.145 164 T HA 0.264 4.614 4.350 0.000 0.000 0.281 164 T C 0.037 174.654 174.700 -0.137 0.000 1.003 164 T CA -0.355 61.685 62.100 -0.101 0.000 0.901 164 T CB -0.283 68.551 68.868 -0.057 0.000 1.112 164 T HN 0.345 nan 8.240 nan 0.000 0.535 165 V N 2.495 122.287 119.914 -0.203 0.000 2.540 165 V HA 0.510 4.630 4.120 0.000 0.000 0.297 165 V C 1.402 177.324 176.094 -0.288 0.000 1.024 165 V CA 0.034 62.197 62.300 -0.229 0.000 1.105 165 V CB 0.260 31.925 31.823 -0.263 0.000 0.938 165 V HN 0.640 nan 8.190 nan 0.000 0.482 166 G N 3.626 112.287 108.800 -0.231 0.000 2.537 166 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 166 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 166 G C -1.200 173.469 174.900 -0.385 0.000 1.310 166 G CA -0.507 44.450 45.100 -0.238 0.000 1.027 166 G HN 0.534 nan 8.290 nan 0.000 0.505 167 Y N -0.219 119.993 120.300 -0.148 0.000 2.361 167 Y HA 0.349 4.899 4.550 0.000 0.000 0.332 167 Y C -1.122 174.710 175.900 -0.114 0.000 1.101 167 Y CA -1.925 56.043 58.100 -0.220 0.000 1.137 167 Y CB 2.474 40.798 38.460 -0.226 0.000 1.207 167 Y HN 0.312 nan 8.280 nan 0.000 0.463 168 P HA 0.026 nan 4.420 nan 0.000 0.249 168 P C 1.271 178.582 177.300 0.019 0.000 1.229 168 P CA 0.766 63.958 63.100 0.153 0.000 0.788 168 P CB 0.241 32.104 31.700 0.271 0.000 1.072 169 G N 1.629 110.387 108.800 -0.069 0.000 2.503 169 G HA2 -0.299 3.661 3.960 0.000 0.000 0.221 169 G HA3 -0.299 3.661 3.960 0.000 0.000 0.221 169 G C 1.655 176.450 174.900 -0.174 0.000 1.131 169 G CA 0.708 45.754 45.100 -0.090 0.000 0.756 169 G HN 0.312 nan 8.290 nan 0.000 0.572 170 K N -0.764 119.385 120.400 -0.418 0.000 2.362 170 K HA -0.005 4.315 4.320 0.000 0.000 0.200 170 K C -0.084 176.342 176.600 -0.289 0.000 1.046 170 K CA -0.172 55.809 56.287 -0.511 0.000 0.952 170 K CB -0.124 31.753 32.500 -1.039 0.000 0.753 170 K HN 0.315 nan 8.250 nan 0.000 0.466 171 Y N 1.042 121.331 120.300 -0.020 0.000 2.425 171 Y HA 0.069 4.619 4.550 0.000 0.000 0.331 171 Y C -1.579 174.333 175.900 0.019 0.000 1.157 171 Y CA -2.478 55.654 58.100 0.055 0.000 1.372 171 Y CB 0.432 38.954 38.460 0.103 0.000 1.253 171 Y HN 0.045 nan 8.280 nan 0.000 0.536 172 P HA -0.202 nan 4.420 nan 0.000 0.217 172 P C 1.348 178.702 177.300 0.089 0.000 1.148 172 P CA 2.218 65.379 63.100 0.102 0.000 0.828 172 P CB 0.175 31.926 31.700 0.085 0.000 0.783 173 S N -2.251 113.514 115.700 0.107 0.000 2.515 173 S HA 0.017 4.487 4.470 0.000 0.000 0.231 173 S C 0.783 175.428 174.600 0.076 0.000 0.987 173 S CA 0.179 58.421 58.200 0.070 0.000 0.936 173 S CB -0.843 62.384 63.200 0.044 0.000 0.766 173 S HN -0.119 nan 8.310 nan 0.000 0.528 174 V N 2.157 122.134 119.914 0.104 0.000 2.483 174 V HA 0.422 4.542 4.120 0.000 0.000 0.295 174 V C -0.042 176.086 176.094 0.057 0.000 1.035 174 V CA -0.958 61.396 62.300 0.090 0.000 0.896 174 V CB 1.484 33.385 31.823 0.130 0.000 0.986 174 V HN 0.379 nan 8.190 nan 0.000 0.447 175 I N 4.317 124.915 120.570 0.047 0.000 2.363 175 I HA 0.368 4.538 4.170 0.000 0.000 0.292 175 I C 0.753 176.885 176.117 0.025 0.000 1.075 175 I CA 0.284 61.604 61.300 0.033 0.000 1.333 175 I CB 0.845 38.867 38.000 0.036 0.000 1.415 175 I HN 0.711 nan 8.210 nan 0.000 0.502 176 A N 7.154 129.976 122.820 0.003 0.000 2.289 176 A HA 0.646 4.967 4.320 0.000 0.000 0.298 176 A C -0.357 177.222 177.584 -0.008 0.000 1.208 176 A CA -0.403 51.625 52.037 -0.015 0.000 0.845 176 A CB 0.629 19.593 19.000 -0.061 0.000 1.125 176 A HN 0.472 nan 8.150 nan 0.000 0.517 177 V N 2.954 122.873 119.914 0.009 0.000 2.409 177 V HA 0.633 4.754 4.120 0.000 0.000 0.291 177 V C 0.939 177.045 176.094 0.021 0.000 1.020 177 V CA -0.092 62.223 62.300 0.024 0.000 0.848 177 V CB 1.379 33.234 31.823 0.053 0.000 0.990 177 V HN 1.115 nan 8.190 nan 0.000 0.430 178 G N 2.807 111.609 108.800 0.003 0.000 2.511 178 G HA2 0.716 4.677 3.960 0.000 0.000 0.316 178 G HA3 0.716 4.677 3.960 0.000 0.000 0.316 178 G C -0.539 174.366 174.900 0.009 0.000 1.210 178 G CA -0.302 44.791 45.100 -0.011 0.000 0.969 178 G HN 1.078 nan 8.290 nan 0.000 0.492 179 A N -0.531 122.280 122.820 -0.014 0.000 2.318 179 A HA 0.719 5.039 4.320 0.000 0.000 0.324 179 A C -0.018 177.526 177.584 -0.066 0.000 1.170 179 A CA -0.460 51.578 52.037 0.001 0.000 0.810 179 A CB 1.230 20.286 19.000 0.094 0.000 1.198 179 A HN 1.781 nan 8.150 nan 0.000 0.484 180 V N 0.218 120.132 119.914 -0.001 0.000 3.103 180 V HA 0.846 4.966 4.120 0.000 0.000 0.318 180 V C -0.312 175.824 176.094 0.070 0.000 1.114 180 V CA -0.727 61.590 62.300 0.028 0.000 1.020 180 V CB 1.700 33.583 31.823 0.100 0.000 1.085 180 V HN 0.930 nan 8.190 nan 0.000 0.446 181 D N 0.636 121.079 120.400 0.072 0.000 2.539 181 D HA 0.309 4.949 4.640 0.000 0.000 0.276 181 D C 1.318 177.682 176.300 0.106 0.000 1.206 181 D CA 0.126 54.189 54.000 0.105 0.000 1.081 181 D CB 0.680 41.498 40.800 0.030 0.000 1.142 181 D HN 0.755 nan 8.370 nan 0.000 0.595 182 S N -1.466 114.198 115.700 -0.061 0.000 2.507 182 S HA -0.122 4.348 4.470 0.000 0.000 0.235 182 S C 1.422 175.989 174.600 -0.054 0.000 0.988 182 S CA 0.818 58.922 58.200 -0.160 0.000 0.944 182 S CB -0.886 61.911 63.200 -0.670 0.000 0.762 182 S HN 0.545 nan 8.310 nan 0.000 0.526 183 S N 0.938 116.618 115.700 -0.033 0.000 2.572 183 S HA 0.271 4.741 4.470 0.000 0.000 0.228 183 S C 0.379 174.988 174.600 0.015 0.000 0.963 183 S CA -0.239 57.953 58.200 -0.014 0.000 0.939 183 S CB -0.525 62.661 63.200 -0.022 0.000 0.804 183 S HN 0.388 nan 8.310 nan 0.000 0.480 184 N N 0.987 119.714 118.700 0.045 0.000 2.800 184 N HA -0.122 4.618 4.740 0.000 0.000 0.250 184 N C -0.916 174.671 175.510 0.128 0.000 1.078 184 N CA 0.921 54.015 53.050 0.073 0.000 0.804 184 N CB -1.237 37.269 38.487 0.030 0.000 1.135 184 N HN 0.557 nan 8.380 nan 0.000 0.565 185 Q N 0.645 120.511 119.800 0.109 0.000 2.261 185 Q HA 0.177 4.517 4.340 0.000 0.000 0.252 185 Q C 0.755 176.829 176.000 0.123 0.000 0.915 185 Q CA -0.315 55.580 55.803 0.153 0.000 0.915 185 Q CB 1.373 30.147 28.738 0.059 0.000 1.204 185 Q HN 0.271 nan 8.270 nan 0.000 0.421 186 R N 1.215 121.782 120.500 0.112 0.000 2.538 186 R HA 0.177 4.517 4.340 0.000 0.000 0.282 186 R C -0.506 175.664 176.300 -0.217 0.000 1.009 186 R CA 0.012 55.992 56.100 -0.201 0.000 1.063 186 R CB 0.402 30.351 30.300 -0.584 0.000 0.945 186 R HN 0.646 nan 8.270 nan 0.000 0.414 187 A N 3.366 125.984 122.820 -0.338 0.000 2.477 187 A HA 0.060 4.381 4.320 0.000 0.000 0.246 187 A C 1.404 178.649 177.584 -0.564 0.000 1.078 187 A CA 0.318 52.020 52.037 -0.558 0.000 0.770 187 A CB 0.437 18.779 19.000 -1.097 0.000 1.011 187 A HN 1.018 nan 8.150 nan 0.000 0.494 188 S N 1.883 117.357 115.700 -0.377 0.000 2.419 188 S HA -0.222 4.248 4.470 0.000 0.000 0.235 188 S C 1.321 175.840 174.600 -0.135 0.000 1.019 188 S CA 1.818 59.907 58.200 -0.186 0.000 0.982 188 S CB -0.797 62.368 63.200 -0.059 0.000 0.789 188 S HN 1.180 nan 8.310 nan 0.000 0.490 189 F N 2.015 121.963 119.950 -0.004 0.000 2.661 189 F HA 0.430 4.957 4.527 0.000 0.000 0.298 189 F C 1.022 176.812 175.800 -0.017 0.000 1.137 189 F CA -0.398 57.599 58.000 -0.006 0.000 1.454 189 F CB -1.147 37.850 39.000 -0.005 0.000 1.103 189 F HN 0.126 nan 8.300 nan 0.000 0.577 190 S N 1.389 116.965 115.700 -0.207 0.000 2.525 190 S HA 0.160 4.631 4.470 0.000 0.000 0.285 190 S C 0.535 175.113 174.600 -0.036 0.000 1.283 190 S CA -0.451 57.710 58.200 -0.066 0.000 1.072 190 S CB -0.111 62.946 63.200 -0.239 0.000 0.867 190 S HN 0.381 nan 8.310 nan 0.000 0.492 191 S N 2.756 118.452 115.700 -0.007 0.000 2.569 191 S HA 0.328 4.798 4.470 0.000 0.000 0.274 191 S C 0.090 174.584 174.600 -0.175 0.000 1.353 191 S CA -0.169 57.986 58.200 -0.075 0.000 1.023 191 S CB 0.575 63.729 63.200 -0.078 0.000 0.876 191 S HN 0.879 nan 8.310 nan 0.000 0.540 192 V N -1.263 118.485 119.914 -0.277 0.000 3.130 192 V HA 1.094 5.214 4.120 0.000 0.000 0.310 192 V C 0.042 175.646 176.094 -0.816 0.000 1.158 192 V CA -0.139 61.827 62.300 -0.556 0.000 1.029 192 V CB 1.299 32.768 31.823 -0.591 0.000 1.057 192 V HN 1.323 nan 8.190 nan 0.000 0.436 193 G N 1.323 109.329 108.800 -1.324 0.000 2.339 193 G HA2 0.292 4.252 3.960 0.000 0.000 0.381 193 G HA3 0.292 4.252 3.960 0.000 0.000 0.381 193 G C -2.741 171.820 174.900 -0.566 0.000 1.400 193 G CA 0.037 44.513 45.100 -1.041 0.000 1.002 193 G HN 0.682 nan 8.290 nan 0.000 0.633 194 P HA 0.033 nan 4.420 nan 0.000 0.230 194 P C 0.881 178.117 177.300 -0.106 0.000 1.158 194 P CA 1.118 64.161 63.100 -0.096 0.000 0.769 194 P CB 0.256 31.959 31.700 0.005 0.000 0.807 195 E N -0.616 119.494 120.200 -0.151 0.000 2.481 195 E HA 0.025 4.375 4.350 0.000 0.000 0.195 195 E C 0.655 177.179 176.600 -0.127 0.000 1.047 195 E CA -0.139 56.185 56.400 -0.127 0.000 0.867 195 E CB -0.585 29.019 29.700 -0.161 0.000 0.858 195 E HN 0.132 nan 8.360 nan 0.000 0.513 196 L N 1.325 122.450 121.223 -0.164 0.000 2.462 196 L HA 0.027 4.367 4.340 0.000 0.000 0.272 196 L C 0.638 177.467 176.870 -0.067 0.000 1.166 196 L CA 0.597 55.358 54.840 -0.131 0.000 0.880 196 L CB 0.796 42.745 42.059 -0.183 0.000 1.142 196 L HN -0.122 nan 8.230 nan 0.000 0.473 197 D N 3.016 123.395 120.400 -0.035 0.000 2.652 197 D HA 0.123 4.763 4.640 0.000 0.000 0.261 197 D C -0.031 176.281 176.300 0.020 0.000 1.024 197 D CA 1.303 55.301 54.000 -0.003 0.000 0.958 197 D CB 0.560 41.361 40.800 0.003 0.000 1.113 197 D HN 0.333 nan 8.370 nan 0.000 0.471 198 V N -1.981 117.947 119.914 0.024 0.000 3.160 198 V HA 0.660 4.781 4.120 0.000 0.000 0.310 198 V C -0.645 175.475 176.094 0.042 0.000 1.181 198 V CA -1.048 61.279 62.300 0.045 0.000 1.047 198 V CB 2.134 33.986 31.823 0.049 0.000 1.068 198 V HN -0.081 nan 8.190 nan 0.000 0.441 199 M N 1.625 121.261 119.600 0.060 0.000 2.644 199 M HA 0.962 5.442 4.480 0.000 0.000 0.316 199 M C -0.103 176.218 176.300 0.034 0.000 1.200 199 M CA -0.380 54.952 55.300 0.053 0.000 0.944 199 M CB 1.667 34.325 32.600 0.097 0.000 1.691 199 M HN 1.325 nan 8.290 nan 0.000 0.471 200 A N 1.762 124.587 122.820 0.007 0.000 2.602 200 A HA 0.895 5.215 4.320 0.000 0.000 0.290 200 A C -2.891 174.611 177.584 -0.136 0.000 1.114 200 A CA -1.399 50.594 52.037 -0.074 0.000 0.683 200 A CB 1.210 20.178 19.000 -0.053 0.000 1.281 200 A HN 0.507 nan 8.150 nan 0.000 0.416 201 P HA 0.325 nan 4.420 nan 0.000 0.267 201 P C 0.557 177.793 177.300 -0.107 0.000 1.205 201 P CA 0.803 63.755 63.100 -0.247 0.000 0.765 201 P CB 0.830 32.210 31.700 -0.533 0.000 0.828 202 G N 1.829 110.687 108.800 0.096 0.000 4.385 202 G HA2 0.267 4.228 3.960 0.000 0.000 0.283 202 G HA3 0.267 4.228 3.960 0.000 0.000 0.283 202 G C -0.686 174.399 174.900 0.308 0.000 1.020 202 G CA 0.051 45.279 45.100 0.213 0.000 0.790 202 G HN 0.384 nan 8.290 nan 0.000 0.420 203 V N 0.782 120.875 119.914 0.298 0.000 2.409 203 V HA 0.612 4.733 4.120 0.000 0.000 0.291 203 V C 0.876 177.183 176.094 0.356 0.000 1.020 203 V CA -0.104 62.383 62.300 0.313 0.000 0.848 203 V CB 1.318 33.277 31.823 0.227 0.000 0.990 203 V HN 0.495 nan 8.190 nan 0.000 0.430 204 S N 4.745 120.622 115.700 0.296 0.000 3.711 204 S HA -0.133 4.337 4.470 0.000 0.000 0.374 204 S C -0.147 174.667 174.600 0.357 0.000 0.969 204 S CA -0.025 58.350 58.200 0.291 0.000 1.198 204 S CB -0.958 62.388 63.200 0.243 0.000 0.903 204 S HN 0.486 nan 8.310 nan 0.000 0.493 205 I N 3.076 123.836 120.570 0.316 0.000 2.301 205 I HA 0.284 4.454 4.170 0.000 0.000 0.292 205 I C 0.923 177.210 176.117 0.284 0.000 1.046 205 I CA -0.144 61.313 61.300 0.262 0.000 1.282 205 I CB 1.044 39.217 38.000 0.290 0.000 1.409 205 I HN 0.425 nan 8.210 nan 0.000 0.484 206 Q N 4.033 123.935 119.800 0.170 0.000 2.313 206 Q HA 0.359 4.700 4.340 0.000 0.000 0.266 206 Q C -0.008 175.947 176.000 -0.074 0.000 0.989 206 Q CA 0.228 56.098 55.803 0.112 0.000 0.890 206 Q CB 1.955 30.742 28.738 0.082 0.000 1.200 206 Q HN 0.726 nan 8.270 nan 0.000 0.396 207 S N 0.375 115.938 115.700 -0.227 0.000 2.727 207 S HA 0.438 4.908 4.470 0.000 0.000 0.278 207 S C -1.107 173.320 174.600 -0.289 0.000 1.186 207 S CA -0.527 57.387 58.200 -0.477 0.000 0.836 207 S CB 1.000 63.490 63.200 -1.184 0.000 1.186 207 S HN 0.632 nan 8.310 nan 0.000 0.499 208 T N 1.431 115.772 114.554 -0.355 0.000 2.916 208 T HA 0.582 4.932 4.350 0.000 0.000 0.303 208 T C -0.168 174.319 174.700 -0.355 0.000 1.025 208 T CA -0.236 61.575 62.100 -0.481 0.000 1.142 208 T CB -0.204 68.188 68.868 -0.792 0.000 0.947 208 T HN 0.455 nan 8.240 nan 0.000 0.544 209 L N 3.114 124.191 121.223 -0.243 0.000 2.354 209 L HA 0.531 4.871 4.340 0.000 0.000 0.264 209 L C -2.454 174.416 176.870 -0.000 0.000 1.008 209 L CA -3.126 51.651 54.840 -0.104 0.000 0.819 209 L CB 2.557 44.572 42.059 -0.073 0.000 1.339 209 L HN 0.411 nan 8.230 nan 0.000 0.420 210 P HA 0.093 nan 4.420 nan 0.000 0.268 210 P C 0.318 177.611 177.300 -0.012 0.000 1.208 210 P CA 0.429 63.548 63.100 0.032 0.000 0.777 210 P CB 0.518 32.236 31.700 0.029 0.000 0.875 211 G N 2.088 110.862 108.800 -0.044 0.000 2.256 211 G HA2 -0.306 3.654 3.960 0.000 0.000 0.272 211 G HA3 -0.306 3.654 3.960 0.000 0.000 0.272 211 G C 0.423 175.216 174.900 -0.178 0.000 1.076 211 G CA 0.210 45.257 45.100 -0.089 0.000 0.882 211 G HN 0.788 nan 8.290 nan 0.000 0.497 212 N N -1.609 116.872 118.700 -0.365 0.000 2.738 212 N HA -0.182 4.558 4.740 0.000 0.000 0.249 212 N C 0.424 175.679 175.510 -0.425 0.000 1.047 212 N CA 1.949 54.601 53.050 -0.664 0.000 0.707 212 N CB -0.396 37.832 38.487 -0.432 0.000 0.937 212 N HN 0.795 nan 8.380 nan 0.000 0.545 213 K N 0.311 120.510 120.400 -0.334 0.000 2.346 213 K HA 0.588 4.908 4.320 0.000 0.000 0.238 213 K C -0.582 175.730 176.600 -0.481 0.000 1.039 213 K CA -0.360 55.788 56.287 -0.233 0.000 0.861 213 K CB 0.958 33.419 32.500 -0.065 0.000 1.278 213 K HN 0.161 nan 8.250 nan 0.000 0.460 214 Y N -1.623 118.723 120.300 0.077 0.000 2.562 214 Y HA 0.624 5.174 4.550 0.000 0.000 0.345 214 Y C 0.343 176.264 175.900 0.036 0.000 1.045 214 Y CA -0.835 57.285 58.100 0.034 0.000 1.028 214 Y CB 2.890 41.366 38.460 0.026 0.000 1.297 214 Y HN 0.742 nan 8.280 nan 0.000 0.463 215 G N -0.080 108.827 108.800 0.177 0.000 2.523 215 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 215 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 215 G C -2.031 173.010 174.900 0.235 0.000 1.450 215 G CA -0.582 44.626 45.100 0.180 0.000 0.790 215 G HN 0.763 nan 8.290 nan 0.000 0.496 216 A N 0.345 123.327 122.820 0.270 0.000 2.269 216 A HA 0.726 5.046 4.320 0.000 0.000 0.302 216 A C -1.081 176.749 177.584 0.409 0.000 1.266 216 A CA -0.324 51.902 52.037 0.314 0.000 0.894 216 A CB 0.131 19.273 19.000 0.236 0.000 1.147 216 A HN 0.544 nan 8.150 nan 0.000 0.537 217 Y N 1.265 121.582 120.300 0.030 0.000 2.567 217 Y HA 0.472 5.022 4.550 0.000 0.000 0.333 217 Y C 0.355 176.241 175.900 -0.022 0.000 1.106 217 Y CA -1.950 56.050 58.100 -0.167 0.000 1.157 217 Y CB 1.757 39.818 38.460 -0.664 0.000 1.277 217 Y HN 0.653 nan 8.280 nan 0.000 0.490 218 N N 0.192 118.931 118.700 0.064 0.000 2.238 218 N HA 0.697 5.437 4.740 0.000 0.000 0.302 218 N C -0.647 174.821 175.510 -0.070 0.000 1.072 218 N CA -0.462 52.639 53.050 0.085 0.000 0.792 218 N CB 2.515 41.039 38.487 0.062 0.000 1.425 218 N HN 0.828 nan 8.380 nan 0.000 0.478 219 G N -0.813 108.033 108.800 0.076 0.000 2.350 219 G HA2 -0.016 3.944 3.960 0.000 0.000 0.305 219 G HA3 -0.016 3.944 3.960 0.000 0.000 0.305 219 G C 0.495 175.546 174.900 0.251 0.000 1.479 219 G CA -0.139 44.923 45.100 -0.063 0.000 0.949 219 G HN 0.414 nan 8.290 nan 0.000 0.651 220 T N -1.691 113.024 114.554 0.269 0.000 2.929 220 T HA -0.040 4.311 4.350 0.000 0.000 0.271 220 T C 2.354 177.150 174.700 0.160 0.000 1.085 220 T CA 2.270 64.499 62.100 0.214 0.000 1.125 220 T CB -0.142 68.825 68.868 0.166 0.000 0.874 220 T HN 0.538 nan 8.240 nan 0.000 0.494 221 S N 1.289 117.080 115.700 0.152 0.000 2.402 221 S HA -0.047 4.423 4.470 0.000 0.000 0.233 221 S C 1.786 176.467 174.600 0.134 0.000 1.030 221 S CA 1.512 59.816 58.200 0.173 0.000 1.003 221 S CB -0.418 62.964 63.200 0.303 0.000 0.813 221 S HN 0.397 nan 8.310 nan 0.000 0.477 222 M N 0.436 120.136 119.600 0.166 0.000 2.388 222 M HA 0.255 4.736 4.480 0.000 0.000 0.265 222 M C 2.055 178.525 176.300 0.285 0.000 1.088 222 M CA 0.653 56.081 55.300 0.213 0.000 1.134 222 M CB -0.598 32.154 32.600 0.254 0.000 1.384 222 M HN 0.287 nan 8.290 nan 0.000 0.447 223 A N -1.242 121.720 122.820 0.238 0.000 1.874 223 A HA -0.085 4.235 4.320 0.000 0.000 0.214 223 A C 2.318 180.031 177.584 0.214 0.000 1.189 223 A CA 1.753 53.922 52.037 0.219 0.000 0.615 223 A CB -1.099 17.977 19.000 0.127 0.000 0.830 223 A HN 0.399 nan 8.150 nan 0.000 0.443 224 S N 0.197 115.989 115.700 0.152 0.000 2.368 224 S HA -0.126 4.344 4.470 0.000 0.000 0.226 224 S C -0.090 174.574 174.600 0.105 0.000 1.044 224 S CA 1.949 60.217 58.200 0.114 0.000 1.062 224 S CB -0.843 62.415 63.200 0.097 0.000 0.931 224 S HN 0.504 nan 8.310 nan 0.000 0.440 225 P HA -0.048 nan 4.420 nan 0.000 0.226 225 P C 0.488 177.777 177.300 -0.019 0.000 1.153 225 P CA 1.223 64.330 63.100 0.011 0.000 0.777 225 P CB -0.295 31.377 31.700 -0.046 0.000 0.794 226 H N -0.351 118.727 119.070 0.015 0.000 2.353 226 H HA -0.071 4.485 4.556 0.000 0.000 0.300 226 H C 2.002 177.341 175.328 0.017 0.000 1.090 226 H CA 1.449 57.500 56.048 0.005 0.000 1.327 226 H CB -0.814 28.945 29.762 -0.004 0.000 1.383 226 H HN -0.090 nan 8.280 nan 0.000 0.508 227 V N 0.299 120.304 119.914 0.151 0.000 2.453 227 V HA -0.169 3.951 4.120 0.000 0.000 0.247 227 V C 2.512 178.651 176.094 0.075 0.000 1.048 227 V CA 1.402 63.760 62.300 0.097 0.000 1.049 227 V CB -0.857 31.016 31.823 0.083 0.000 0.672 227 V HN 0.555 nan 8.190 nan 0.000 0.457 228 A N 0.817 123.678 122.820 0.068 0.000 1.898 228 A HA -0.060 4.260 4.320 0.000 0.000 0.216 228 A C 2.414 180.029 177.584 0.053 0.000 1.181 228 A CA 1.874 53.946 52.037 0.060 0.000 0.620 228 A CB -1.201 17.833 19.000 0.056 0.000 0.819 228 A HN 0.508 nan 8.150 nan 0.000 0.442 229 G N -0.523 108.300 108.800 0.037 0.000 2.422 229 G HA2 0.017 3.977 3.960 0.000 0.000 0.218 229 G HA3 0.017 3.977 3.960 0.000 0.000 0.218 229 G C 1.712 176.645 174.900 0.055 0.000 1.146 229 G CA 1.386 46.506 45.100 0.034 0.000 0.769 229 G HN 0.782 nan 8.290 nan 0.000 0.547 230 A N 1.202 124.058 122.820 0.061 0.000 1.933 230 A HA 0.263 4.583 4.320 0.000 0.000 0.218 230 A C 2.813 180.434 177.584 0.062 0.000 1.175 230 A CA 2.193 54.266 52.037 0.060 0.000 0.628 230 A CB -0.754 18.282 19.000 0.059 0.000 0.814 230 A HN 0.765 nan 8.150 nan 0.000 0.444 231 A N -0.109 122.751 122.820 0.066 0.000 1.902 231 A HA 0.142 4.463 4.320 0.000 0.000 0.217 231 A C 2.493 180.120 177.584 0.072 0.000 1.181 231 A CA 2.096 54.178 52.037 0.074 0.000 0.623 231 A CB -0.979 18.065 19.000 0.072 0.000 0.818 231 A HN 1.062 nan 8.150 nan 0.000 0.443 232 A N -0.296 122.563 122.820 0.066 0.000 1.933 232 A HA -0.018 4.302 4.320 0.000 0.000 0.218 232 A C 2.165 179.781 177.584 0.054 0.000 1.175 232 A CA 1.426 53.500 52.037 0.062 0.000 0.628 232 A CB -0.567 18.471 19.000 0.064 0.000 0.814 232 A HN 0.477 nan 8.150 nan 0.000 0.444 233 L N -0.679 120.581 121.223 0.062 0.000 2.017 233 L HA -0.198 4.143 4.340 0.000 0.000 0.208 233 L C 2.506 179.376 176.870 -0.000 0.000 1.073 233 L CA 1.418 56.295 54.840 0.062 0.000 0.745 233 L CB -0.558 41.549 42.059 0.079 0.000 0.894 233 L HN 0.375 nan 8.230 nan 0.000 0.432 234 I N -0.328 120.251 120.570 0.014 0.000 2.179 234 I HA -0.329 3.842 4.170 0.000 0.000 0.242 234 I C 2.431 178.505 176.117 -0.071 0.000 1.088 234 I CA 1.416 62.714 61.300 -0.003 0.000 1.357 234 I CB -0.223 37.847 38.000 0.116 0.000 1.051 234 I HN 0.210 nan 8.210 nan 0.000 0.409 235 L N 0.296 121.516 121.223 -0.004 0.000 2.141 235 L HA -0.183 4.157 4.340 0.000 0.000 0.209 235 L C 2.776 179.592 176.870 -0.090 0.000 1.094 235 L CA 1.527 56.358 54.840 -0.016 0.000 0.763 235 L CB -0.566 41.520 42.059 0.044 0.000 0.908 235 L HN 0.383 nan 8.230 nan 0.000 0.437 236 S N -0.483 115.171 115.700 -0.077 0.000 2.423 236 S HA -0.242 4.228 4.470 0.000 0.000 0.231 236 S C 1.984 176.413 174.600 -0.286 0.000 1.014 236 S CA 1.166 59.328 58.200 -0.062 0.000 0.965 236 S CB -0.193 63.050 63.200 0.072 0.000 0.785 236 S HN 0.391 nan 8.310 nan 0.000 0.495 237 K N 0.402 120.418 120.400 -0.640 0.000 2.262 237 K HA 0.029 4.349 4.320 0.000 0.000 0.200 237 K C 0.081 175.976 176.600 -1.174 0.000 1.049 237 K CA 0.615 56.082 56.287 -1.367 0.000 0.979 237 K CB 0.117 31.803 32.500 -1.357 0.000 0.773 237 K HN 0.489 nan 8.250 nan 0.000 0.474 238 H N 0.064 118.724 119.070 -0.684 0.000 2.380 238 H HA 0.183 4.739 4.556 0.000 0.000 0.231 238 H C -2.309 172.768 175.328 -0.419 0.000 1.415 238 H CA -1.760 53.813 56.048 -0.792 0.000 1.433 238 H CB 1.606 30.239 29.762 -1.882 0.000 1.544 238 H HN 0.131 nan 8.280 nan 0.000 0.503 239 P HA -0.112 nan 4.420 nan 0.000 0.225 239 P C 1.012 178.334 177.300 0.037 0.000 1.148 239 P CA 0.998 64.072 63.100 -0.043 0.000 0.779 239 P CB 0.275 31.954 31.700 -0.036 0.000 0.780 240 N N -2.599 116.142 118.700 0.069 0.000 2.273 240 N HA -0.015 4.725 4.740 0.000 0.000 0.231 240 N C -0.562 175.129 175.510 0.303 0.000 1.134 240 N CA -0.568 52.570 53.050 0.146 0.000 0.856 240 N CB -0.615 37.938 38.487 0.109 0.000 1.068 240 N HN -0.055 nan 8.380 nan 0.000 0.510 241 W N 2.360 123.689 121.300 0.047 0.000 2.238 241 W HA 0.318 4.978 4.660 0.000 0.000 0.321 241 W C 0.954 177.483 176.519 0.015 0.000 1.293 241 W CA -0.899 56.459 57.345 0.023 0.000 1.204 241 W CB 0.447 29.915 29.460 0.014 0.000 1.167 241 W HN -0.021 nan 8.180 nan 0.000 0.553 242 T N 0.157 114.812 114.554 0.169 0.000 2.788 242 T HA 0.025 4.375 4.350 0.000 0.000 0.287 242 T C 1.365 176.113 174.700 0.081 0.000 1.007 242 T CA -0.277 61.876 62.100 0.087 0.000 1.005 242 T CB 0.753 69.634 68.868 0.022 0.000 1.012 242 T HN 0.455 nan 8.240 nan 0.000 0.530 243 N N 1.132 119.867 118.700 0.058 0.000 2.104 243 N HA -0.171 4.569 4.740 0.000 0.000 0.190 243 N C 1.513 177.034 175.510 0.017 0.000 1.024 243 N CA 2.067 55.146 53.050 0.047 0.000 0.853 243 N CB -1.813 36.697 38.487 0.038 0.000 1.008 243 N HN 0.698 nan 8.380 nan 0.000 0.424 244 T N 0.449 114.999 114.554 -0.006 0.000 2.665 244 T HA -0.235 4.115 4.350 0.000 0.000 0.268 244 T C 1.817 176.470 174.700 -0.078 0.000 1.035 244 T CA 2.005 64.084 62.100 -0.035 0.000 1.151 244 T CB -0.340 68.502 68.868 -0.043 0.000 0.862 244 T HN 0.360 nan 8.240 nan 0.000 0.438 245 Q N 0.822 120.549 119.800 -0.121 0.000 2.123 245 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 245 Q C 2.189 178.074 176.000 -0.191 0.000 0.966 245 Q CA 1.195 56.835 55.803 -0.271 0.000 0.845 245 Q CB -0.654 27.789 28.738 -0.492 0.000 0.907 245 Q HN 0.386 nan 8.270 nan 0.000 0.439 246 V N 0.794 120.714 119.914 0.011 0.000 2.343 246 V HA -0.234 3.886 4.120 0.000 0.000 0.247 246 V C 2.511 178.614 176.094 0.015 0.000 1.051 246 V CA 2.143 64.508 62.300 0.109 0.000 1.036 246 V CB -0.671 31.245 31.823 0.156 0.000 0.654 246 V HN 0.423 nan 8.190 nan 0.000 0.451 247 R N 0.984 121.481 120.500 -0.005 0.000 2.073 247 R HA -0.181 4.159 4.340 0.000 0.000 0.234 247 R C 2.558 178.826 176.300 -0.055 0.000 1.134 247 R CA 2.106 58.197 56.100 -0.015 0.000 0.952 247 R CB -0.405 29.892 30.300 -0.004 0.000 0.850 247 R HN 0.665 nan 8.270 nan 0.000 0.433 248 S N 0.078 115.723 115.700 -0.091 0.000 2.399 248 S HA -0.170 4.300 4.470 0.000 0.000 0.231 248 S C 2.104 176.577 174.600 -0.212 0.000 1.022 248 S CA 1.222 59.351 58.200 -0.119 0.000 0.983 248 S CB -0.447 62.682 63.200 -0.117 0.000 0.803 248 S HN 0.554 nan 8.310 nan 0.000 0.480 249 S N 2.445 117.965 115.700 -0.300 0.000 2.382 249 S HA 0.008 4.479 4.470 0.000 0.000 0.228 249 S C 1.871 176.259 174.600 -0.354 0.000 1.027 249 S CA 1.043 58.896 58.200 -0.579 0.000 0.991 249 S CB -0.864 62.098 63.200 -0.396 0.000 0.823 249 S HN 0.515 nan 8.310 nan 0.000 0.469 250 L N 0.966 122.097 121.223 -0.153 0.000 2.072 250 L HA 0.019 4.359 4.340 0.000 0.000 0.205 250 L C 2.947 179.789 176.870 -0.046 0.000 1.079 250 L CA 1.549 56.346 54.840 -0.070 0.000 0.752 250 L CB -0.468 41.584 42.059 -0.012 0.000 0.906 250 L HN 0.365 nan 8.230 nan 0.000 0.436 251 E N 0.022 120.197 120.200 -0.042 0.000 2.106 251 E HA -0.163 4.187 4.350 0.000 0.000 0.192 251 E C 1.543 178.167 176.600 0.041 0.000 0.984 251 E CA 1.069 57.481 56.400 0.021 0.000 0.806 251 E CB -0.080 29.630 29.700 0.017 0.000 0.750 251 E HN 0.558 nan 8.360 nan 0.000 0.458 252 N N -0.187 118.449 118.700 -0.107 0.000 2.467 252 N HA -0.044 4.696 4.740 0.000 0.000 0.184 252 N C 0.765 175.956 175.510 -0.532 0.000 1.106 252 N CA 0.968 53.869 53.050 -0.249 0.000 0.892 252 N CB 0.421 38.803 38.487 -0.174 0.000 0.969 252 N HN 0.107 nan 8.380 nan 0.000 0.454 253 T N -2.705 111.684 114.554 -0.275 0.000 3.170 253 T HA 0.051 4.401 4.350 0.000 0.000 0.288 253 T C 0.688 175.432 174.700 0.074 0.000 0.992 253 T CA -0.555 61.450 62.100 -0.158 0.000 0.909 253 T CB -0.219 68.589 68.868 -0.101 0.000 1.133 253 T HN -0.024 nan 8.240 nan 0.000 0.530 254 T N 1.074 115.752 114.554 0.207 0.000 2.855 254 T HA 0.251 4.601 4.350 0.000 0.000 0.322 254 T C 0.176 175.055 174.700 0.298 0.000 1.088 254 T CA -0.163 62.077 62.100 0.233 0.000 1.104 254 T CB 0.336 69.331 68.868 0.212 0.000 0.996 254 T HN 0.145 nan 8.240 nan 0.000 0.549 255 T N 3.640 118.292 114.554 0.163 0.000 2.723 255 T HA 0.215 4.565 4.350 0.000 0.000 0.297 255 T C 0.517 175.249 174.700 0.053 0.000 0.925 255 T CA -0.648 61.527 62.100 0.126 0.000 1.030 255 T CB 0.232 69.151 68.868 0.084 0.000 0.905 255 T HN 0.415 nan 8.240 nan 0.000 0.502 256 K N 4.072 124.471 120.400 -0.002 0.000 2.382 256 K HA 0.322 4.643 4.320 0.000 0.000 0.275 256 K C 0.255 176.795 176.600 -0.100 0.000 1.009 256 K CA -0.083 56.155 56.287 -0.082 0.000 0.970 256 K CB 1.068 33.473 32.500 -0.159 0.000 0.934 256 K HN 0.502 nan 8.250 nan 0.000 0.479 257 L N 0.494 121.621 121.223 -0.161 0.000 2.740 257 L HA 0.365 4.705 4.340 0.000 0.000 0.217 257 L C 1.439 178.045 176.870 -0.441 0.000 1.869 257 L CA -0.503 54.114 54.840 -0.372 0.000 2.863 257 L CB -0.343 41.393 42.059 -0.538 0.000 2.720 257 L HN 0.724 nan 8.230 nan 0.000 0.700 258 G N -0.971 107.324 108.800 -0.842 0.000 2.504 258 G HA2 0.062 4.022 3.960 0.000 0.000 0.257 258 G HA3 0.062 4.022 3.960 0.000 0.000 0.257 258 G C -1.044 173.906 174.900 0.084 0.000 1.451 258 G CA -0.271 44.658 45.100 -0.285 0.000 1.059 258 G HN 0.502 nan 8.290 nan 0.000 0.550 259 D N -1.235 119.312 120.400 0.245 0.000 2.525 259 D HA 0.095 4.735 4.640 0.000 0.000 0.235 259 D C 1.989 178.493 176.300 0.340 0.000 1.137 259 D CA 0.840 55.011 54.000 0.286 0.000 0.868 259 D CB 0.820 41.840 40.800 0.367 0.000 1.180 259 D HN 0.268 nan 8.370 nan 0.000 0.465 260 S N 3.188 119.012 115.700 0.207 0.000 2.440 260 S HA -0.245 4.225 4.470 0.000 0.000 0.238 260 S C 1.851 176.519 174.600 0.113 0.000 1.010 260 S CA 0.372 58.664 58.200 0.153 0.000 0.972 260 S CB -0.495 62.758 63.200 0.088 0.000 0.774 260 S HN 0.651 nan 8.310 nan 0.000 0.501 261 F N 1.385 121.301 119.950 -0.056 0.000 2.216 261 F HA 0.003 4.530 4.527 0.000 0.000 0.300 261 F C 1.643 177.209 175.800 -0.390 0.000 1.085 261 F CA 1.143 58.981 58.000 -0.268 0.000 1.326 261 F CB -0.136 38.602 39.000 -0.436 0.000 1.027 261 F HN 0.179 nan 8.300 nan 0.000 0.497 262 Y N -3.241 117.132 120.300 0.122 0.000 2.524 262 Y HA 0.090 4.640 4.550 0.000 0.000 0.270 262 Y C 0.912 176.605 175.900 -0.345 0.000 1.094 262 Y CA 0.537 58.571 58.100 -0.110 0.000 1.276 262 Y CB -0.223 38.209 38.460 -0.048 0.000 1.130 262 Y HN -0.004 nan 8.280 nan 0.000 0.536 263 Y N -0.814 119.556 120.300 0.118 0.000 2.527 263 Y HA 0.400 4.950 4.550 0.000 0.000 0.247 263 Y C 1.663 177.571 175.900 0.014 0.000 1.138 263 Y CA -0.244 57.891 58.100 0.057 0.000 1.228 263 Y CB 0.464 38.964 38.460 0.066 0.000 1.252 263 Y HN 0.107 nan 8.280 nan 0.000 0.531 264 G N 1.431 110.290 108.800 0.099 0.000 2.627 264 G HA2 -0.428 3.533 3.960 0.000 0.000 0.312 264 G HA3 -0.428 3.533 3.960 0.000 0.000 0.312 264 G C 1.025 175.974 174.900 0.083 0.000 1.299 264 G CA 0.827 45.960 45.100 0.056 0.000 0.989 264 G HN 0.398 nan 8.290 nan 0.000 0.547 265 K N 1.756 122.193 120.400 0.062 0.000 2.486 265 K HA 0.396 4.716 4.320 0.000 0.000 0.194 265 K C 1.322 177.949 176.600 0.045 0.000 1.033 265 K CA 0.932 57.246 56.287 0.045 0.000 1.004 265 K CB -0.166 32.382 32.500 0.079 0.000 0.798 265 K HN 1.749 nan 8.250 nan 0.000 0.495 266 G N 1.076 109.931 108.800 0.091 0.000 2.409 266 G HA2 -0.171 3.789 3.960 0.000 0.000 0.421 266 G HA3 -0.171 3.789 3.960 0.000 0.000 0.421 266 G C -1.675 173.284 174.900 0.098 0.000 1.259 266 G CA -0.880 44.275 45.100 0.091 0.000 1.011 266 G HN 0.068 nan 8.290 nan 0.000 0.497 267 L N 1.373 122.645 121.223 0.082 0.000 2.367 267 L HA 0.664 5.004 4.340 0.000 0.000 0.275 267 L C 1.228 178.134 176.870 0.060 0.000 1.129 267 L CA -0.411 54.468 54.840 0.066 0.000 0.839 267 L CB 0.354 42.444 42.059 0.052 0.000 1.133 267 L HN 0.870 nan 8.230 nan 0.000 0.453 268 I N 2.020 122.617 120.570 0.046 0.000 2.892 268 I HA 0.270 4.440 4.170 0.000 0.000 0.287 268 I C -0.031 176.099 176.117 0.022 0.000 1.205 268 I CA 0.073 61.397 61.300 0.039 0.000 1.409 268 I CB 0.347 38.369 38.000 0.036 0.000 1.367 268 I HN 0.763 nan 8.210 nan 0.000 0.597 269 N N 4.684 123.390 118.700 0.010 0.000 2.609 269 N HA 0.137 4.878 4.740 0.000 0.000 0.268 269 N C -0.127 175.367 175.510 -0.027 0.000 1.106 269 N CA -0.588 52.449 53.050 -0.021 0.000 0.823 269 N CB 1.769 40.229 38.487 -0.044 0.000 1.263 269 N HN 0.677 nan 8.380 nan 0.000 0.533 270 V N 3.429 123.332 119.914 -0.019 0.000 2.667 270 V HA -0.118 4.002 4.120 0.000 0.000 0.252 270 V C 2.152 178.238 176.094 -0.013 0.000 1.065 270 V CA 2.106 64.402 62.300 -0.006 0.000 1.083 270 V CB -0.268 31.556 31.823 0.003 0.000 0.692 270 V HN 0.776 nan 8.190 nan 0.000 0.468 271 Q N 0.023 119.798 119.800 -0.040 0.000 2.020 271 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 271 Q C 2.220 178.205 176.000 -0.025 0.000 0.982 271 Q CA 2.329 58.108 55.803 -0.041 0.000 0.838 271 Q CB -0.391 28.304 28.738 -0.071 0.000 0.899 271 Q HN 0.686 nan 8.270 nan 0.000 0.423 272 A N 0.654 123.437 122.820 -0.063 0.000 1.933 272 A HA -0.071 4.249 4.320 0.000 0.000 0.218 272 A C 2.272 179.902 177.584 0.077 0.000 1.175 272 A CA 1.591 53.616 52.037 -0.020 0.000 0.628 272 A CB -0.916 18.038 19.000 -0.076 0.000 0.814 272 A HN 0.578 nan 8.150 nan 0.000 0.444 273 A N -0.302 122.533 122.820 0.024 0.000 1.933 273 A HA 0.210 4.531 4.320 0.000 0.000 0.218 273 A C 2.230 179.935 177.584 0.203 0.000 1.175 273 A CA 1.791 53.823 52.037 -0.008 0.000 0.628 273 A CB -0.696 18.289 19.000 -0.025 0.000 0.814 273 A HN 1.095 nan 8.150 nan 0.000 0.444 274 A N -1.201 121.716 122.820 0.161 0.000 2.251 274 A HA 0.222 4.543 4.320 0.000 0.000 0.209 274 A C 1.000 178.698 177.584 0.190 0.000 1.187 274 A CA -0.099 52.038 52.037 0.166 0.000 0.823 274 A CB -0.100 18.919 19.000 0.032 0.000 0.846 274 A HN 0.493 nan 8.150 nan 0.000 0.486 275 Q N -0.555 119.360 119.800 0.191 0.000 2.318 275 Q HA 0.152 4.492 4.340 0.000 0.000 0.222 275 Q C 0.581 176.597 176.000 0.026 0.000 1.003 275 Q CA -0.374 55.460 55.803 0.051 0.000 0.936 275 Q CB 0.247 29.031 28.738 0.075 0.000 1.204 275 Q HN 0.546 nan 8.270 nan 0.000 0.524 276 H N 0.113 119.159 119.070 -0.039 0.000 2.321 276 H HA -0.042 4.514 4.556 0.000 0.000 0.300 276 H C 0.112 175.001 175.328 -0.731 0.000 1.087 276 H CA 1.208 57.066 56.048 -0.316 0.000 1.319 276 H CB 0.161 29.651 29.762 -0.453 0.000 1.379 276 H HN 0.482 nan 8.280 nan 0.000 0.501 277 H N -0.446 118.558 119.070 -0.111 0.000 2.466 277 H HA 0.330 4.886 4.556 0.000 0.000 0.338 277 H C -0.432 174.795 175.328 -0.168 0.000 1.091 277 H CA -0.403 55.541 56.048 -0.173 0.000 1.207 277 H CB 0.977 30.758 29.762 0.031 0.000 1.466 277 H HN 0.277 nan 8.280 nan 0.000 0.493 278 H N 3.086 122.245 119.070 0.148 0.000 2.466 278 H HA 0.324 4.880 4.556 0.000 0.000 0.338 278 H C -0.213 175.134 175.328 0.030 0.000 1.091 278 H CA -0.837 55.215 56.048 0.007 0.000 1.207 278 H CB 1.109 30.839 29.762 -0.054 0.000 1.466 278 H HN 0.734 nan 8.280 nan 0.000 0.493 279 H N 0.315 119.435 119.070 0.082 0.000 2.990 279 H HA 0.255 4.811 4.556 0.000 0.000 0.336 279 H C -0.985 174.276 175.328 -0.111 0.000 1.306 279 H CA -1.007 54.998 56.048 -0.072 0.000 1.118 279 H CB 0.951 30.681 29.762 -0.052 0.000 1.856 279 H HN 0.606 nan 8.280 nan 0.000 0.538 280 H N 1.078 120.247 119.070 0.165 0.000 2.652 280 H HA 0.215 4.771 4.556 0.000 0.000 0.349 280 H C 0.332 175.718 175.328 0.097 0.000 1.099 280 H CA 0.186 56.311 56.048 0.128 0.000 1.417 280 H CB 0.904 30.721 29.762 0.093 0.000 1.457 280 H HN 0.537 nan 8.280 nan 0.000 0.568 281 H N 0.000 119.193 119.070 0.204 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.142 56.048 0.156 0.000 1.023 281 H CB 0.000 29.820 29.762 0.097 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496