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 1y34_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 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 Q N 0.888 120.656 119.800 -0.054 0.000 2.299 2 Q HA 0.656 4.996 4.340 0.000 0.000 0.246 2 Q C -0.512 175.449 176.000 -0.065 0.000 0.935 2 Q CA -0.078 55.684 55.803 -0.070 0.000 0.887 2 Q CB 0.767 29.474 28.738 -0.050 0.000 1.223 2 Q HN 0.737 nan 8.270 nan 0.000 0.439 3 S N 1.783 117.432 115.700 -0.086 0.000 2.503 3 S HA 0.472 4.942 4.470 0.000 0.000 0.301 3 S C -1.102 173.473 174.600 -0.041 0.000 1.087 3 S CA -0.786 57.379 58.200 -0.059 0.000 1.042 3 S CB 1.868 65.024 63.200 -0.073 0.000 1.043 3 S HN 0.499 nan 8.310 nan 0.000 0.489 4 V N 4.274 124.183 119.914 -0.008 0.000 2.333 4 V HA 0.313 4.433 4.120 0.000 0.000 0.274 4 V C -2.243 173.865 176.094 0.022 0.000 1.028 4 V CA -1.872 60.434 62.300 0.010 0.000 0.851 4 V CB 0.539 32.380 31.823 0.030 0.000 1.000 4 V HN 0.662 nan 8.190 nan 0.000 0.456 5 P HA 0.026 nan 4.420 nan 0.000 0.267 5 P C 0.522 177.838 177.300 0.027 0.000 1.200 5 P CA -0.097 63.014 63.100 0.019 0.000 0.772 5 P CB 0.298 31.976 31.700 -0.036 0.000 0.855 6 Y N 0.996 121.331 120.300 0.058 0.000 2.256 6 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 6 Y C 2.089 178.026 175.900 0.062 0.000 1.155 6 Y CA 1.672 59.802 58.100 0.049 0.000 1.203 6 Y CB -1.550 36.934 38.460 0.040 0.000 0.980 6 Y HN 0.362 nan 8.280 nan 0.000 0.530 7 G N 0.716 109.057 108.800 -0.764 0.000 2.422 7 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 7 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 7 G C 1.582 176.448 174.900 -0.055 0.000 1.140 7 G CA 1.208 45.990 45.100 -0.531 0.000 0.775 7 G HN 0.406 nan 8.290 nan 0.000 0.545 8 V N 1.130 121.060 119.914 0.028 0.000 2.358 8 V HA -0.166 3.954 4.120 0.000 0.000 0.246 8 V C 3.073 179.175 176.094 0.013 0.000 1.047 8 V CA 2.178 64.513 62.300 0.057 0.000 1.035 8 V CB -0.397 31.443 31.823 0.029 0.000 0.658 8 V HN 0.354 nan 8.190 nan 0.000 0.452 9 S N -0.771 114.940 115.700 0.017 0.000 2.383 9 S HA -0.264 4.207 4.470 0.000 0.000 0.227 9 S C 1.980 176.592 174.600 0.020 0.000 1.026 9 S CA 1.596 59.807 58.200 0.018 0.000 0.981 9 S CB -0.301 62.928 63.200 0.050 0.000 0.818 9 S HN 0.677 nan 8.310 nan 0.000 0.472 10 Q N 0.995 120.820 119.800 0.042 0.000 2.124 10 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 10 Q C 1.903 177.907 176.000 0.006 0.000 0.977 10 Q CA 1.397 57.229 55.803 0.048 0.000 0.850 10 Q CB -0.276 28.520 28.738 0.096 0.000 0.901 10 Q HN 0.800 nan 8.270 nan 0.000 0.429 11 I N -2.940 117.624 120.570 -0.009 0.000 3.684 11 I HA 0.112 4.282 4.170 0.000 0.000 0.304 11 I C -0.258 175.843 176.117 -0.027 0.000 1.278 11 I CA 0.190 61.484 61.300 -0.011 0.000 1.272 11 I CB 0.078 38.087 38.000 0.014 0.000 1.029 11 I HN 0.045 nan 8.210 nan 0.000 0.458 12 K N 0.237 120.613 120.400 -0.040 0.000 3.291 12 K HA -0.214 4.106 4.320 0.000 0.000 0.290 12 K C 1.227 177.759 176.600 -0.113 0.000 1.235 12 K CA 0.465 56.711 56.287 -0.068 0.000 0.848 12 K CB -1.995 30.462 32.500 -0.071 0.000 1.295 12 K HN 0.609 nan 8.250 nan 0.000 0.497 13 A N 0.580 123.314 122.820 -0.143 0.000 1.940 13 A HA -0.093 4.228 4.320 0.000 0.000 0.219 13 A C -0.577 176.654 177.584 -0.589 0.000 1.176 13 A CA 1.467 53.325 52.037 -0.298 0.000 0.631 13 A CB -0.725 18.130 19.000 -0.242 0.000 0.814 13 A HN 0.278 nan 8.150 nan 0.000 0.446 14 P HA -0.136 nan 4.420 nan 0.000 0.219 14 P C 1.642 178.841 177.300 -0.169 0.000 1.146 14 P CA 1.709 64.624 63.100 -0.309 0.000 0.808 14 P CB -0.064 31.580 31.700 -0.094 0.000 0.779 15 A N -0.624 122.117 122.820 -0.130 0.000 1.933 15 A HA -0.164 4.157 4.320 0.000 0.000 0.218 15 A C 2.098 179.664 177.584 -0.029 0.000 1.175 15 A CA 1.303 53.304 52.037 -0.059 0.000 0.628 15 A CB -1.468 17.501 19.000 -0.051 0.000 0.814 15 A HN 0.085 nan 8.150 nan 0.000 0.444 16 L N -0.838 120.349 121.223 -0.060 0.000 2.072 16 L HA -0.143 4.197 4.340 0.000 0.000 0.205 16 L C 2.335 179.291 176.870 0.144 0.000 1.079 16 L CA 2.032 56.904 54.840 0.052 0.000 0.752 16 L CB -1.696 40.395 42.059 0.053 0.000 0.906 16 L HN 0.607 nan 8.230 nan 0.000 0.436 17 H N -0.667 118.417 119.070 0.025 0.000 2.353 17 H HA -0.134 4.422 4.556 0.000 0.000 0.300 17 H C 2.398 177.707 175.328 -0.032 0.000 1.090 17 H CA 1.382 57.427 56.048 -0.005 0.000 1.327 17 H CB 0.205 29.961 29.762 -0.010 0.000 1.383 17 H HN 0.406 nan 8.280 nan 0.000 0.508 18 S N 0.791 116.549 115.700 0.097 0.000 2.447 18 S HA -0.154 4.316 4.470 0.000 0.000 0.233 18 S C 1.824 176.423 174.600 -0.002 0.000 1.006 18 S CA 0.817 59.037 58.200 0.033 0.000 0.957 18 S CB -0.077 63.135 63.200 0.021 0.000 0.773 18 S HN 0.466 nan 8.310 nan 0.000 0.507 19 Q N 0.698 120.507 119.800 0.015 0.000 2.436 19 Q HA 0.229 4.569 4.340 0.000 0.000 0.209 19 Q C 1.314 177.187 176.000 -0.212 0.000 0.965 19 Q CA 0.487 56.286 55.803 -0.007 0.000 0.910 19 Q CB -0.121 28.702 28.738 0.142 0.000 0.980 19 Q HN 0.841 nan 8.270 nan 0.000 0.491 20 G N -0.357 108.300 108.800 -0.239 0.000 2.154 20 G HA2 -0.218 3.742 3.960 0.000 0.000 0.186 20 G HA3 -0.218 3.742 3.960 0.000 0.000 0.186 20 G C -0.717 173.841 174.900 -0.570 0.000 1.000 20 G CA -0.572 44.276 45.100 -0.420 0.000 0.664 20 G HN 0.212 nan 8.290 nan 0.000 0.513 21 Y N 0.750 121.051 120.300 0.002 0.000 2.341 21 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 21 Y C 1.132 177.068 175.900 0.061 0.000 0.965 21 Y CA -0.184 57.913 58.100 -0.005 0.000 1.108 21 Y CB 2.298 40.730 38.460 -0.047 0.000 1.180 21 Y HN 0.281 nan 8.280 nan 0.000 0.458 22 T N -2.022 112.622 114.554 0.150 0.000 3.262 22 T HA 0.398 4.749 4.350 0.000 0.000 0.300 22 T C 1.041 175.775 174.700 0.056 0.000 0.959 22 T CA 0.051 62.187 62.100 0.060 0.000 0.936 22 T CB 0.030 68.841 68.868 -0.096 0.000 1.169 22 T HN 1.076 nan 8.240 nan 0.000 0.532 23 G N 1.302 110.155 108.800 0.089 0.000 2.131 23 G HA2 -0.242 3.718 3.960 0.000 0.000 0.223 23 G HA3 -0.242 3.718 3.960 0.000 0.000 0.223 23 G C 0.137 175.068 174.900 0.052 0.000 0.990 23 G CA 0.014 45.153 45.100 0.065 0.000 0.671 23 G HN 0.855 nan 8.290 nan 0.000 0.521 24 S N 0.602 116.331 115.700 0.049 0.000 2.552 24 S HA 0.372 4.843 4.470 0.000 0.000 0.289 24 S C 1.517 176.144 174.600 0.044 0.000 1.304 24 S CA 0.952 59.173 58.200 0.035 0.000 1.063 24 S CB 0.083 63.299 63.200 0.026 0.000 0.848 24 S HN 0.814 nan 8.310 nan 0.000 0.499 25 N N 0.708 119.435 118.700 0.045 0.000 2.909 25 N HA -0.152 4.588 4.740 0.000 0.000 0.242 25 N C -0.690 174.860 175.510 0.067 0.000 0.975 25 N CA 0.946 54.028 53.050 0.054 0.000 0.921 25 N CB -1.598 36.913 38.487 0.041 0.000 1.112 25 N HN 0.345 nan 8.380 nan 0.000 0.581 26 V N 1.463 121.421 119.914 0.073 0.000 2.407 26 V HA 0.211 4.332 4.120 0.000 0.000 0.278 26 V C 0.717 176.887 176.094 0.127 0.000 1.037 26 V CA -0.487 61.861 62.300 0.081 0.000 0.900 26 V CB 1.801 33.665 31.823 0.069 0.000 0.983 26 V HN -0.019 nan 8.190 nan 0.000 0.459 27 K N 3.928 124.408 120.400 0.133 0.000 2.262 27 K HA 0.587 4.907 4.320 0.000 0.000 0.282 27 K C -1.054 175.655 176.600 0.182 0.000 1.066 27 K CA -0.389 56.027 56.287 0.216 0.000 0.901 27 K CB 1.629 34.167 32.500 0.063 0.000 1.089 27 K HN 0.462 nan 8.250 nan 0.000 0.476 28 V N 2.474 122.556 119.914 0.280 0.000 2.409 28 V HA 0.382 4.502 4.120 0.000 0.000 0.291 28 V C -0.236 176.031 176.094 0.289 0.000 1.020 28 V CA -1.043 61.382 62.300 0.209 0.000 0.848 28 V CB 1.499 33.411 31.823 0.148 0.000 0.990 28 V HN 0.849 nan 8.190 nan 0.000 0.430 29 A N 4.791 127.746 122.820 0.225 0.000 2.276 29 A HA 0.687 5.007 4.320 0.000 0.000 0.300 29 A C -0.332 177.350 177.584 0.164 0.000 1.235 29 A CA -0.374 51.812 52.037 0.248 0.000 0.867 29 A CB 0.779 19.922 19.000 0.239 0.000 1.137 29 A HN 0.688 nan 8.150 nan 0.000 0.527 30 V N 5.400 125.399 119.914 0.142 0.000 2.320 30 V HA 0.167 4.287 4.120 0.000 0.000 0.265 30 V C 0.059 176.199 176.094 0.076 0.000 1.048 30 V CA 0.061 62.417 62.300 0.093 0.000 0.865 30 V CB 0.380 32.244 31.823 0.068 0.000 1.043 30 V HN 0.725 nan 8.190 nan 0.000 0.474 31 I N 5.528 126.146 120.570 0.080 0.000 2.281 31 I HA 0.418 4.589 4.170 0.000 0.000 0.293 31 I C 0.194 176.353 176.117 0.070 0.000 1.085 31 I CA 0.507 61.845 61.300 0.063 0.000 1.257 31 I CB 0.451 38.497 38.000 0.076 0.000 1.430 31 I HN 0.680 nan 8.210 nan 0.000 0.489 32 D N 2.570 123.004 120.400 0.058 0.000 4.052 32 D HA 0.046 4.687 4.640 0.000 0.000 0.347 32 D C 0.330 176.669 176.300 0.066 0.000 1.574 32 D CA -0.104 53.954 54.000 0.096 0.000 0.972 32 D CB 1.077 41.965 40.800 0.146 0.000 1.472 32 D HN 0.283 nan 8.370 nan 0.000 0.623 33 S N 0.087 115.845 115.700 0.097 0.000 2.710 33 S HA 0.513 4.983 4.470 0.000 0.000 0.224 33 S C 0.871 175.481 174.600 0.018 0.000 0.948 33 S CA 0.989 59.223 58.200 0.057 0.000 0.949 33 S CB -0.152 63.100 63.200 0.088 0.000 0.778 33 S HN 0.976 nan 8.310 nan 0.000 0.498 34 G N 0.529 109.325 108.800 -0.006 0.000 2.592 34 G HA2 0.035 3.995 3.960 0.000 0.000 0.684 34 G HA3 0.035 3.995 3.960 0.000 0.000 0.684 34 G C -1.181 173.725 174.900 0.009 0.000 1.291 34 G CA -0.621 44.455 45.100 -0.041 0.000 0.891 34 G HN 0.572 nan 8.290 nan 0.000 0.544 35 I N 0.155 120.741 120.570 0.027 0.000 2.571 35 I HA 0.273 4.443 4.170 0.000 0.000 0.289 35 I C -0.917 175.253 176.117 0.088 0.000 1.115 35 I CA -0.820 60.512 61.300 0.054 0.000 1.045 35 I CB 2.165 40.202 38.000 0.060 0.000 1.238 35 I HN 0.559 nan 8.210 nan 0.000 0.424 36 D N 3.983 124.421 120.400 0.063 0.000 2.346 36 D HA 0.020 4.660 4.640 0.000 0.000 0.267 36 D C 1.260 177.605 176.300 0.075 0.000 1.320 36 D CA 0.212 54.257 54.000 0.074 0.000 0.951 36 D CB 0.917 41.756 40.800 0.065 0.000 1.079 36 D HN 0.584 nan 8.370 nan 0.000 0.509 37 S N 1.504 117.252 115.700 0.080 0.000 2.515 37 S HA -0.081 4.389 4.470 0.000 0.000 0.231 37 S C 1.622 176.212 174.600 -0.015 0.000 0.987 37 S CA 0.117 58.321 58.200 0.007 0.000 0.936 37 S CB 0.110 63.251 63.200 -0.098 0.000 0.766 37 S HN 0.243 nan 8.310 nan 0.000 0.528 38 S N 0.776 116.479 115.700 0.005 0.000 2.603 38 S HA 0.083 4.553 4.470 0.000 0.000 0.220 38 S C 0.549 175.139 174.600 -0.016 0.000 0.967 38 S CA -0.260 57.928 58.200 -0.020 0.000 0.920 38 S CB -0.426 62.756 63.200 -0.030 0.000 0.773 38 S HN 0.669 nan 8.310 nan 0.000 0.529 39 H N 3.390 122.420 119.070 -0.066 0.000 2.886 39 H HA 0.088 4.644 4.556 0.000 0.000 0.329 39 H C -1.821 173.469 175.328 -0.064 0.000 1.044 39 H CA -1.288 54.709 56.048 -0.085 0.000 1.456 39 H CB 1.329 31.024 29.762 -0.113 0.000 1.464 39 H HN 0.060 nan 8.280 nan 0.000 0.573 40 P HA -0.061 nan 4.420 nan 0.000 0.233 40 P C 0.562 177.967 177.300 0.176 0.000 1.167 40 P CA 0.716 63.859 63.100 0.071 0.000 0.770 40 P CB 0.493 32.196 31.700 0.004 0.000 0.837 41 D N -0.597 120.051 120.400 0.413 0.000 2.342 41 D HA 0.198 4.838 4.640 0.000 0.000 0.221 41 D C 0.104 176.420 176.300 0.027 0.000 1.101 41 D CA 0.109 54.230 54.000 0.203 0.000 0.837 41 D CB -0.181 40.790 40.800 0.285 0.000 0.938 41 D HN 0.114 nan 8.370 nan 0.000 0.508 42 L N 0.187 121.427 121.223 0.028 0.000 2.388 42 L HA 0.478 4.818 4.340 0.000 0.000 0.264 42 L C -0.351 176.499 176.870 -0.034 0.000 0.998 42 L CA -1.016 53.798 54.840 -0.044 0.000 0.817 42 L CB 2.617 44.627 42.059 -0.080 0.000 1.338 42 L HN -0.321 nan 8.230 nan 0.000 0.414 43 K N 2.046 122.410 120.400 -0.059 0.000 2.559 43 K HA 0.527 4.847 4.320 0.000 0.000 0.249 43 K C -1.598 174.936 176.600 -0.110 0.000 0.958 43 K CA -0.484 55.755 56.287 -0.079 0.000 0.901 43 K CB 1.798 34.253 32.500 -0.074 0.000 1.124 43 K HN 0.370 nan 8.250 nan 0.000 0.437 44 V N 3.985 123.820 119.914 -0.131 0.000 2.406 44 V HA 0.214 4.334 4.120 0.000 0.000 0.272 44 V C 1.033 176.978 176.094 -0.248 0.000 1.043 44 V CA -0.087 62.118 62.300 -0.159 0.000 0.915 44 V CB 1.027 32.797 31.823 -0.088 0.000 0.988 44 V HN 0.968 nan 8.190 nan 0.000 0.466 45 A N 3.789 126.389 122.820 -0.367 0.000 2.081 45 A HA 0.638 4.958 4.320 0.000 0.000 0.214 45 A C 1.082 178.481 177.584 -0.309 0.000 1.158 45 A CA 0.983 52.776 52.037 -0.407 0.000 0.724 45 A CB -0.022 18.620 19.000 -0.597 0.000 0.826 45 A HN 1.264 nan 8.150 nan 0.000 0.463 46 G N -3.741 104.921 108.800 -0.229 0.000 2.321 46 G HA2 0.596 4.556 3.960 0.000 0.000 0.296 46 G HA3 0.596 4.556 3.960 0.000 0.000 0.296 46 G C -0.326 174.891 174.900 0.530 0.000 1.287 46 G CA 0.072 45.346 45.100 0.290 0.000 0.846 46 G HN 1.672 nan 8.290 nan 0.000 0.508 47 G N -1.985 107.114 108.800 0.499 0.000 2.356 47 G HA2 0.740 4.700 3.960 0.000 0.000 0.288 47 G HA3 0.740 4.700 3.960 0.000 0.000 0.288 47 G C -0.895 173.708 174.900 -0.494 0.000 1.302 47 G CA 0.997 46.025 45.100 -0.120 0.000 0.887 47 G HN 2.551 nan 8.290 nan 0.000 0.521 48 A N -1.194 121.117 122.820 -0.849 0.000 2.605 48 A HA 0.926 5.246 4.320 0.000 0.000 0.294 48 A C -0.540 176.674 177.584 -0.617 0.000 1.062 48 A CA 0.548 52.138 52.037 -0.745 0.000 0.682 48 A CB 1.331 19.665 19.000 -1.110 0.000 1.278 48 A HN 2.167 nan 8.150 nan 0.000 0.410 49 S N 1.111 116.548 115.700 -0.439 0.000 2.454 49 S HA 0.568 5.038 4.470 0.000 0.000 0.306 49 S C 0.414 174.835 174.600 -0.298 0.000 1.100 49 S CA -0.612 57.375 58.200 -0.355 0.000 1.087 49 S CB 0.452 63.462 63.200 -0.317 0.000 1.019 49 S HN 0.538 nan 8.310 nan 0.000 0.480 50 M N 4.005 123.436 119.600 -0.280 0.000 2.371 50 M HA 0.258 4.738 4.480 0.000 0.000 0.246 50 M C -0.215 175.745 176.300 -0.567 0.000 1.103 50 M CA 0.199 55.331 55.300 -0.279 0.000 1.010 50 M CB -0.261 32.268 32.600 -0.117 0.000 1.457 50 M HN 0.326 nan 8.290 nan 0.000 0.486 51 V N 3.029 122.592 119.914 -0.585 0.000 2.368 51 V HA 0.133 4.253 4.120 0.000 0.000 0.266 51 V C -1.415 174.267 176.094 -0.685 0.000 1.045 51 V CA -0.862 60.893 62.300 -0.908 0.000 0.899 51 V CB 0.900 32.397 31.823 -0.543 0.000 1.006 51 V HN 0.132 nan 8.190 nan 0.000 0.470 52 P HA -0.150 nan 4.420 nan 0.000 0.216 52 P C 1.498 178.652 177.300 -0.243 0.000 1.153 52 P CA 1.592 64.467 63.100 -0.376 0.000 0.858 52 P CB 0.191 31.739 31.700 -0.253 0.000 0.789 53 S N -2.358 113.204 115.700 -0.231 0.000 2.556 53 S HA 0.119 4.590 4.470 0.000 0.000 0.216 53 S C 0.492 175.017 174.600 -0.125 0.000 0.970 53 S CA -0.134 57.988 58.200 -0.130 0.000 0.912 53 S CB -0.512 62.647 63.200 -0.068 0.000 0.790 53 S HN 0.112 nan 8.310 nan 0.000 0.504 54 E N 1.723 121.818 120.200 -0.176 0.000 2.675 54 E HA 0.168 4.518 4.350 0.000 0.000 0.236 54 E C -0.026 176.469 176.600 -0.176 0.000 1.059 54 E CA -0.131 56.181 56.400 -0.146 0.000 0.775 54 E CB 1.213 30.834 29.700 -0.132 0.000 1.356 54 E HN 0.509 nan 8.360 nan 0.000 0.403 55 T N -1.058 113.407 114.554 -0.149 0.000 3.113 55 T HA -0.012 4.338 4.350 0.000 0.000 0.256 55 T C 0.744 175.339 174.700 -0.174 0.000 1.131 55 T CA -0.039 61.965 62.100 -0.160 0.000 1.074 55 T CB 0.000 68.799 68.868 -0.116 0.000 0.944 55 T HN 0.035 nan 8.240 nan 0.000 0.516 56 N N 2.693 121.297 118.700 -0.160 0.000 2.485 56 N HA 0.288 5.028 4.740 0.000 0.000 0.243 56 N C -1.946 173.387 175.510 -0.296 0.000 0.987 56 N CA -2.594 50.348 53.050 -0.179 0.000 0.940 56 N CB 2.054 40.502 38.487 -0.064 0.000 1.122 56 N HN 0.025 nan 8.380 nan 0.000 0.509 57 P HA 0.006 nan 4.420 nan 0.000 0.233 57 P C 0.285 177.262 177.300 -0.537 0.000 1.167 57 P CA 0.670 63.395 63.100 -0.624 0.000 0.770 57 P CB -0.003 31.172 31.700 -0.875 0.000 0.837 58 F N -0.264 119.649 119.950 -0.061 0.000 2.732 58 F HA 0.302 4.829 4.527 0.000 0.000 0.303 58 F C 1.281 177.060 175.800 -0.035 0.000 1.110 58 F CA -0.398 57.575 58.000 -0.046 0.000 1.355 58 F CB -0.429 38.545 39.000 -0.043 0.000 1.081 58 F HN -0.047 nan 8.300 nan 0.000 0.565 59 Q N 1.280 121.112 119.800 0.054 0.000 2.341 59 Q HA 0.235 4.576 4.340 0.000 0.000 0.268 59 Q C -1.447 174.556 176.000 0.005 0.000 1.013 59 Q CA -0.586 55.236 55.803 0.032 0.000 0.798 59 Q CB 1.213 29.958 28.738 0.010 0.000 1.253 59 Q HN 0.028 nan 8.270 nan 0.000 0.457 60 D N 3.303 123.718 120.400 0.024 0.000 2.473 60 D HA 0.177 4.817 4.640 0.000 0.000 0.226 60 D C -0.182 176.137 176.300 0.032 0.000 1.089 60 D CA -0.342 53.674 54.000 0.027 0.000 0.883 60 D CB 0.736 41.563 40.800 0.044 0.000 1.029 60 D HN 0.540 nan 8.370 nan 0.000 0.517 61 N N 2.959 121.672 118.700 0.022 0.000 2.461 61 N HA -0.078 4.662 4.740 0.000 0.000 0.188 61 N C 0.899 176.431 175.510 0.037 0.000 1.134 61 N CA 0.112 53.175 53.050 0.023 0.000 0.878 61 N CB 0.286 38.778 38.487 0.009 0.000 0.972 61 N HN 0.527 nan 8.380 nan 0.000 0.456 62 N N 0.045 118.778 118.700 0.055 0.000 2.571 62 N HA -0.031 4.709 4.740 0.000 0.000 0.195 62 N C 0.035 175.615 175.510 0.117 0.000 1.040 62 N CA 0.788 53.881 53.050 0.072 0.000 0.890 62 N CB 0.643 39.172 38.487 0.071 0.000 1.233 62 N HN -0.120 nan 8.380 nan 0.000 0.435 63 S N -1.479 114.304 115.700 0.139 0.000 1.613 63 S HA -0.147 4.323 4.470 0.000 0.000 0.248 63 S C 0.881 175.625 174.600 0.240 0.000 0.964 63 S CA 0.563 58.867 58.200 0.173 0.000 1.207 63 S CB -1.681 61.647 63.200 0.214 0.000 1.440 63 S HN 0.647 nan 8.310 nan 0.000 0.529 64 H N 1.360 120.528 119.070 0.164 0.000 2.326 64 H HA 0.006 4.562 4.556 0.000 0.000 0.301 64 H C 2.266 177.681 175.328 0.145 0.000 1.081 64 H CA 2.259 58.423 56.048 0.193 0.000 1.334 64 H CB -0.745 29.077 29.762 0.101 0.000 1.385 64 H HN 0.475 nan 8.280 nan 0.000 0.504 65 G N -0.320 108.607 108.800 0.212 0.000 2.442 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 65 G C 1.757 176.673 174.900 0.027 0.000 1.141 65 G CA 1.313 46.478 45.100 0.108 0.000 0.763 65 G HN 0.434 nan 8.290 nan 0.000 0.554 66 T N -0.448 114.124 114.554 0.031 0.000 2.821 66 T HA -0.095 4.255 4.350 0.000 0.000 0.267 66 T C 2.012 176.658 174.700 -0.090 0.000 1.046 66 T CA 1.177 63.259 62.100 -0.030 0.000 1.139 66 T CB -0.321 68.537 68.868 -0.015 0.000 0.871 66 T HN 0.404 nan 8.240 nan 0.000 0.454 67 H N 0.756 119.727 119.070 -0.166 0.000 2.326 67 H HA -0.005 4.551 4.556 0.000 0.000 0.301 67 H C 2.281 177.490 175.328 -0.198 0.000 1.081 67 H CA 1.350 57.256 56.048 -0.236 0.000 1.334 67 H CB -0.363 29.206 29.762 -0.322 0.000 1.385 67 H HN 0.141 nan 8.280 nan 0.000 0.504 68 V N 1.482 121.373 119.914 -0.038 0.000 2.287 68 V HA -0.301 3.820 4.120 0.000 0.000 0.248 68 V C 3.061 179.099 176.094 -0.094 0.000 1.053 68 V CA 1.752 64.009 62.300 -0.071 0.000 1.027 68 V CB -1.255 30.511 31.823 -0.096 0.000 0.646 68 V HN 0.574 nan 8.190 nan 0.000 0.447 69 A N 0.433 123.202 122.820 -0.085 0.000 1.908 69 A HA -0.117 4.203 4.320 0.000 0.000 0.218 69 A C 2.414 179.917 177.584 -0.135 0.000 1.181 69 A CA 1.978 53.965 52.037 -0.083 0.000 0.627 69 A CB -1.204 17.759 19.000 -0.062 0.000 0.818 69 A HN 0.553 nan 8.150 nan 0.000 0.445 70 G N -1.439 107.237 108.800 -0.207 0.000 2.422 70 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 70 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 70 G C 1.511 176.273 174.900 -0.230 0.000 1.140 70 G CA 1.571 46.527 45.100 -0.240 0.000 0.775 70 G HN 0.437 nan 8.290 nan 0.000 0.545 71 T N 0.794 115.189 114.554 -0.264 0.000 2.777 71 T HA -0.082 4.268 4.350 0.000 0.000 0.266 71 T C 2.600 177.163 174.700 -0.229 0.000 1.040 71 T CA 1.129 63.048 62.100 -0.302 0.000 1.141 71 T CB -0.174 68.473 68.868 -0.369 0.000 0.868 71 T HN 0.077 nan 8.240 nan 0.000 0.444 72 V N 1.004 120.829 119.914 -0.149 0.000 2.295 72 V HA -0.017 4.103 4.120 0.000 0.000 0.246 72 V C 2.007 178.065 176.094 -0.061 0.000 1.049 72 V CA 1.785 64.037 62.300 -0.081 0.000 1.024 72 V CB -0.579 31.223 31.823 -0.034 0.000 0.648 72 V HN 0.572 nan 8.190 nan 0.000 0.447 73 A N -1.541 121.234 122.820 -0.076 0.000 2.504 73 A HA 0.696 5.016 4.320 0.000 0.000 0.263 73 A C 0.583 178.121 177.584 -0.077 0.000 0.885 73 A CA 0.332 52.335 52.037 -0.058 0.000 1.086 73 A CB -0.264 18.714 19.000 -0.037 0.000 1.203 73 A HN 0.532 nan 8.150 nan 0.000 0.496 74 A N 0.515 123.276 122.820 -0.099 0.000 2.561 74 A HA 0.452 4.772 4.320 0.000 0.000 0.234 74 A C 0.423 177.966 177.584 -0.068 0.000 1.055 74 A CA 0.313 52.294 52.037 -0.093 0.000 0.756 74 A CB -0.182 18.760 19.000 -0.096 0.000 0.986 74 A HN 0.636 nan 8.150 nan 0.000 0.505 75 L N 1.546 122.739 121.223 -0.051 0.000 2.452 75 L HA 0.079 4.419 4.340 0.000 0.000 0.267 75 L C 0.828 177.665 176.870 -0.057 0.000 1.188 75 L CA -0.361 54.449 54.840 -0.051 0.000 0.821 75 L CB 0.246 42.287 42.059 -0.030 0.000 1.102 75 L HN 0.817 nan 8.230 nan 0.000 0.470 76 N N 2.594 121.247 118.700 -0.079 0.000 2.439 76 N HA 0.179 4.920 4.740 0.000 0.000 0.243 76 N C -0.903 174.571 175.510 -0.060 0.000 1.088 76 N CA -0.184 52.814 53.050 -0.087 0.000 0.940 76 N CB -0.063 38.343 38.487 -0.136 0.000 1.180 76 N HN 0.727 nan 8.380 nan 0.000 0.505 77 N N -0.341 118.333 118.700 -0.044 0.000 3.588 77 N HA 0.180 4.920 4.740 0.000 0.000 0.340 77 N C -0.686 174.808 175.510 -0.027 0.000 1.609 77 N CA -0.478 52.554 53.050 -0.031 0.000 0.811 77 N CB -0.209 38.267 38.487 -0.019 0.000 2.184 77 N HN 0.074 nan 8.380 nan 0.000 0.577 78 S N -1.174 114.514 115.700 -0.020 0.000 2.583 78 S HA 0.450 4.921 4.470 0.000 0.000 0.239 78 S C 0.421 175.007 174.600 -0.024 0.000 0.966 78 S CA -0.625 57.561 58.200 -0.022 0.000 0.973 78 S CB -1.487 61.702 63.200 -0.019 0.000 0.794 78 S HN 0.616 nan 8.310 nan 0.000 0.463 79 I N -4.045 116.514 120.570 -0.019 0.000 2.934 79 I HA 0.881 5.051 4.170 0.000 0.000 0.306 79 I C 0.735 176.813 176.117 -0.065 0.000 1.110 79 I CA -0.533 60.755 61.300 -0.020 0.000 1.019 79 I CB 1.285 39.312 38.000 0.046 0.000 1.227 79 I HN 0.270 nan 8.210 nan 0.000 0.434 80 G N 2.925 111.599 108.800 -0.211 0.000 2.596 80 G HA2 -0.173 3.787 3.960 0.000 0.000 0.295 80 G HA3 -0.173 3.787 3.960 0.000 0.000 0.295 80 G C 0.022 174.696 174.900 -0.377 0.000 1.240 80 G CA 0.743 45.489 45.100 -0.588 0.000 0.985 80 G HN 1.776 nan 8.290 nan 0.000 0.555 81 V N -1.761 118.016 119.914 -0.228 0.000 2.966 81 V HA 0.855 4.975 4.120 0.000 0.000 0.317 81 V C 0.328 176.383 176.094 -0.066 0.000 1.070 81 V CA -0.529 61.696 62.300 -0.125 0.000 1.008 81 V CB 1.684 33.453 31.823 -0.091 0.000 1.070 81 V HN 1.481 nan 8.190 nan 0.000 0.457 82 L N 2.497 123.688 121.223 -0.054 0.000 2.309 82 L HA 0.887 5.227 4.340 0.000 0.000 0.282 82 L C 0.583 177.431 176.870 -0.036 0.000 1.036 82 L CA 0.452 55.271 54.840 -0.036 0.000 0.806 82 L CB 0.950 43.008 42.059 -0.003 0.000 1.220 82 L HN 1.068 nan 8.230 nan 0.000 0.429 83 G N 3.144 111.916 108.800 -0.047 0.000 2.528 83 G HA2 0.414 4.374 3.960 0.000 0.000 0.289 83 G HA3 0.414 4.374 3.960 0.000 0.000 0.289 83 G C 0.698 175.611 174.900 0.022 0.000 1.192 83 G CA -0.271 44.797 45.100 -0.054 0.000 0.921 83 G HN 0.593 nan 8.290 nan 0.000 0.512 84 V N 0.757 120.671 119.914 0.001 0.000 2.343 84 V HA 0.033 4.153 4.120 0.000 0.000 0.247 84 V C 1.939 178.147 176.094 0.189 0.000 1.051 84 V CA 2.256 64.607 62.300 0.085 0.000 1.036 84 V CB -0.427 31.404 31.823 0.013 0.000 0.654 84 V HN 0.846 nan 8.190 nan 0.000 0.451 85 A N 0.193 123.061 122.820 0.080 0.000 2.978 85 A HA 0.534 4.854 4.320 0.000 0.000 0.341 85 A C -1.547 176.033 177.584 -0.006 0.000 1.105 85 A CA -0.925 51.153 52.037 0.068 0.000 0.819 85 A CB 0.448 19.483 19.000 0.059 0.000 1.080 85 A HN 0.312 nan 8.150 nan 0.000 0.476 86 P HA -0.042 nan 4.420 nan 0.000 0.230 86 P C 0.851 178.106 177.300 -0.076 0.000 1.158 86 P CA 1.034 64.077 63.100 -0.095 0.000 0.769 86 P CB 0.396 31.997 31.700 -0.166 0.000 0.807 87 S N -0.844 114.821 115.700 -0.059 0.000 2.557 87 S HA 0.340 4.810 4.470 0.000 0.000 0.223 87 S C 1.076 175.671 174.600 -0.009 0.000 0.969 87 S CA -0.365 57.812 58.200 -0.038 0.000 0.927 87 S CB -0.190 62.990 63.200 -0.034 0.000 0.806 87 S HN 0.205 nan 8.310 nan 0.000 0.489 88 A N 1.627 124.449 122.820 0.003 0.000 2.466 88 A HA 0.403 4.723 4.320 0.000 0.000 0.238 88 A C 0.421 178.021 177.584 0.026 0.000 1.074 88 A CA -0.054 52.002 52.037 0.033 0.000 0.774 88 A CB 0.155 19.183 19.000 0.046 0.000 1.015 88 A HN 0.258 nan 8.150 nan 0.000 0.498 89 S N 0.707 116.451 115.700 0.074 0.000 2.416 89 S HA 0.348 4.819 4.470 0.000 0.000 0.287 89 S C -0.358 174.273 174.600 0.053 0.000 1.139 89 S CA -0.225 58.007 58.200 0.054 0.000 1.058 89 S CB -0.011 63.313 63.200 0.207 0.000 0.967 89 S HN 0.578 nan 8.310 nan 0.000 0.495 90 L N 5.567 126.707 121.223 -0.138 0.000 2.275 90 L HA 0.521 4.861 4.340 0.000 0.000 0.288 90 L C -1.551 175.173 176.870 -0.243 0.000 1.046 90 L CA -0.267 54.532 54.840 -0.068 0.000 0.805 90 L CB 0.189 42.213 42.059 -0.059 0.000 1.193 90 L HN 0.509 nan 8.230 nan 0.000 0.426 91 Y N 3.985 124.358 120.300 0.122 0.000 2.341 91 Y HA 0.662 5.212 4.550 0.000 0.000 0.338 91 Y C 0.381 176.326 175.900 0.075 0.000 0.965 91 Y CA -0.789 57.404 58.100 0.156 0.000 1.108 91 Y CB 1.819 40.438 38.460 0.266 0.000 1.180 91 Y HN 0.720 nan 8.280 nan 0.000 0.458 92 A N 3.629 126.534 122.820 0.142 0.000 2.343 92 A HA 0.562 4.882 4.320 0.000 0.000 0.305 92 A C -0.808 176.666 177.584 -0.184 0.000 1.308 92 A CA -0.462 51.575 52.037 -0.001 0.000 0.949 92 A CB -0.346 18.653 19.000 -0.001 0.000 1.148 92 A HN 0.550 nan 8.150 nan 0.000 0.545 93 V N 4.655 124.480 119.914 -0.148 0.000 2.257 93 V HA 0.190 4.311 4.120 0.000 0.000 0.269 93 V C 0.437 176.429 176.094 -0.169 0.000 1.040 93 V CA -0.531 61.613 62.300 -0.260 0.000 0.813 93 V CB 0.780 32.515 31.823 -0.146 0.000 1.065 93 V HN 0.864 nan 8.190 nan 0.000 0.457 94 K N 3.671 123.931 120.400 -0.233 0.000 2.316 94 K HA 0.340 4.660 4.320 0.000 0.000 0.289 94 K C 0.560 177.090 176.600 -0.117 0.000 1.070 94 K CA -0.068 56.125 56.287 -0.158 0.000 0.928 94 K CB 1.176 33.552 32.500 -0.207 0.000 1.039 94 K HN 0.592 nan 8.250 nan 0.000 0.480 95 V N 2.707 122.611 119.914 -0.018 0.000 3.398 95 V HA 0.315 4.435 4.120 0.000 0.000 0.298 95 V C -0.299 175.922 176.094 0.213 0.000 1.496 95 V CA -0.418 61.936 62.300 0.090 0.000 1.044 95 V CB -0.097 31.796 31.823 0.117 0.000 0.880 95 V HN 0.488 nan 8.190 nan 0.000 0.443 96 L N 1.389 122.686 121.223 0.122 0.000 2.362 96 L HA 0.912 5.253 4.340 0.000 0.000 0.271 96 L C 0.801 177.731 176.870 0.100 0.000 1.002 96 L CA -0.309 54.619 54.840 0.146 0.000 0.818 96 L CB 1.687 43.781 42.059 0.059 0.000 1.298 96 L HN 0.214 nan 8.230 nan 0.000 0.420 97 G N 0.393 109.282 108.800 0.148 0.000 2.525 97 G HA2 0.431 4.391 3.960 0.000 0.000 0.287 97 G HA3 0.431 4.391 3.960 0.000 0.000 0.287 97 G C 0.950 175.879 174.900 0.048 0.000 1.350 97 G CA 0.139 45.287 45.100 0.079 0.000 1.039 97 G HN 0.782 nan 8.290 nan 0.000 0.513 98 A N -0.202 122.637 122.820 0.032 0.000 1.986 98 A HA -0.121 4.199 4.320 0.000 0.000 0.220 98 A C 1.842 179.439 177.584 0.021 0.000 1.171 98 A CA 2.407 54.459 52.037 0.024 0.000 0.640 98 A CB -0.490 18.521 19.000 0.017 0.000 0.811 98 A HN 0.648 nan 8.150 nan 0.000 0.451 99 D N -2.344 118.071 120.400 0.025 0.000 2.328 99 D HA 0.289 4.930 4.640 0.000 0.000 0.226 99 D C 1.114 177.407 176.300 -0.012 0.000 1.066 99 D CA 0.872 54.877 54.000 0.009 0.000 0.861 99 D CB -0.626 40.182 40.800 0.014 0.000 0.912 99 D HN 0.824 nan 8.370 nan 0.000 0.521 100 G N -0.811 107.982 108.800 -0.012 0.000 2.157 100 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 100 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 100 G C 0.185 175.053 174.900 -0.054 0.000 0.979 100 G CA 0.354 45.418 45.100 -0.061 0.000 0.650 100 G HN 0.747 nan 8.290 nan 0.000 0.529 101 S N -0.768 114.932 115.700 0.000 0.000 2.566 101 S HA 0.890 5.361 4.470 0.000 0.000 0.298 101 S C 0.100 174.734 174.600 0.056 0.000 1.083 101 S CA 0.703 58.899 58.200 -0.007 0.000 0.978 101 S CB 1.958 65.143 63.200 -0.025 0.000 1.073 101 S HN 1.764 nan 8.310 nan 0.000 0.491 102 G N 1.906 110.689 108.800 -0.028 0.000 2.690 102 G HA2 0.499 4.459 3.960 0.000 0.000 0.293 102 G HA3 0.499 4.459 3.960 0.000 0.000 0.293 102 G C -1.580 173.050 174.900 -0.449 0.000 1.399 102 G CA -0.619 44.424 45.100 -0.095 0.000 0.890 102 G HN 0.613 nan 8.290 nan 0.000 0.485 103 Q N -0.029 119.073 119.800 -1.165 0.000 2.373 103 Q HA 0.146 4.486 4.340 0.000 0.000 0.255 103 Q C 0.675 176.462 176.000 -0.354 0.000 0.980 103 Q CA -0.342 54.949 55.803 -0.854 0.000 0.882 103 Q CB 0.974 28.880 28.738 -1.387 0.000 1.249 103 Q HN 0.627 nan 8.270 nan 0.000 0.438 104 Y N 0.934 121.065 120.300 -0.283 0.000 2.151 104 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 104 Y C 2.521 178.389 175.900 -0.054 0.000 1.166 104 Y CA 1.951 59.980 58.100 -0.118 0.000 1.163 104 Y CB -0.598 37.811 38.460 -0.084 0.000 0.974 104 Y HN 0.704 nan 8.280 nan 0.000 0.511 105 S N -1.287 114.460 115.700 0.079 0.000 2.400 105 S HA -0.210 4.260 4.470 0.000 0.000 0.232 105 S C 1.756 176.518 174.600 0.270 0.000 1.025 105 S CA 1.238 59.525 58.200 0.146 0.000 0.993 105 S CB -0.916 62.375 63.200 0.151 0.000 0.808 105 S HN 0.475 nan 8.310 nan 0.000 0.478 106 W N 1.350 122.674 121.300 0.040 0.000 2.379 106 W HA 0.202 4.862 4.660 0.000 0.000 0.307 106 W C 2.085 178.606 176.519 0.003 0.000 1.200 106 W CA -0.773 56.579 57.345 0.012 0.000 1.297 106 W CB -1.439 28.019 29.460 -0.003 0.000 1.140 106 W HN 0.291 nan 8.180 nan 0.000 0.507 107 I N 0.177 120.869 120.570 0.204 0.000 2.179 107 I HA -0.272 3.898 4.170 0.000 0.000 0.242 107 I C 2.368 178.545 176.117 0.099 0.000 1.088 107 I CA 1.393 62.750 61.300 0.095 0.000 1.357 107 I CB -1.132 36.852 38.000 -0.025 0.000 1.051 107 I HN -0.149 nan 8.210 nan 0.000 0.409 108 I N 0.335 120.969 120.570 0.106 0.000 2.226 108 I HA -0.309 3.861 4.170 0.000 0.000 0.245 108 I C 2.116 178.303 176.117 0.116 0.000 1.100 108 I CA 1.150 62.511 61.300 0.102 0.000 1.374 108 I CB -0.508 37.554 38.000 0.103 0.000 1.057 108 I HN 0.279 nan 8.210 nan 0.000 0.413 109 N N 1.111 119.895 118.700 0.140 0.000 2.149 109 N HA -0.142 4.598 4.740 0.000 0.000 0.188 109 N C 1.873 177.475 175.510 0.153 0.000 1.019 109 N CA 1.634 54.768 53.050 0.139 0.000 0.857 109 N CB -0.747 37.821 38.487 0.134 0.000 0.997 109 N HN 0.451 nan 8.380 nan 0.000 0.426 110 G N 0.919 109.798 108.800 0.132 0.000 2.402 110 G HA2 -0.126 3.834 3.960 0.000 0.000 0.216 110 G HA3 -0.126 3.834 3.960 0.000 0.000 0.216 110 G C 1.682 176.696 174.900 0.190 0.000 1.162 110 G CA 0.295 45.472 45.100 0.129 0.000 0.777 110 G HN 0.260 nan 8.290 nan 0.000 0.539 111 I N 0.648 121.303 120.570 0.142 0.000 2.179 111 I HA -0.138 4.033 4.170 0.000 0.000 0.242 111 I C 2.735 178.927 176.117 0.125 0.000 1.088 111 I CA 1.042 62.417 61.300 0.125 0.000 1.357 111 I CB -0.123 37.930 38.000 0.088 0.000 1.051 111 I HN 0.109 nan 8.210 nan 0.000 0.409 112 E N -0.083 120.190 120.200 0.122 0.000 2.118 112 E HA -0.283 4.067 4.350 0.000 0.000 0.195 112 E C 1.833 178.499 176.600 0.111 0.000 0.992 112 E CA 1.485 57.942 56.400 0.094 0.000 0.804 112 E CB -0.404 29.349 29.700 0.087 0.000 0.741 112 E HN 0.633 nan 8.360 nan 0.000 0.458 113 W N 1.657 122.957 121.300 0.000 0.000 2.355 113 W HA -0.200 4.460 4.660 0.000 0.000 0.309 113 W C 2.468 178.969 176.519 -0.029 0.000 1.206 113 W CA 2.441 59.779 57.345 -0.011 0.000 1.284 113 W CB -0.245 29.211 29.460 -0.007 0.000 1.145 113 W HN 0.062 nan 8.180 nan 0.000 0.502 114 A N 0.375 123.384 122.820 0.316 0.000 1.902 114 A HA -0.203 4.117 4.320 0.000 0.000 0.217 114 A C 1.955 179.479 177.584 -0.100 0.000 1.181 114 A CA 2.064 54.182 52.037 0.136 0.000 0.623 114 A CB -1.042 18.080 19.000 0.203 0.000 0.818 114 A HN 0.411 nan 8.150 nan 0.000 0.443 115 I N -0.250 120.286 120.570 -0.056 0.000 2.179 115 I HA -0.271 3.899 4.170 0.000 0.000 0.242 115 I C 2.906 178.924 176.117 -0.164 0.000 1.088 115 I CA 1.130 62.379 61.300 -0.085 0.000 1.357 115 I CB -0.335 37.641 38.000 -0.039 0.000 1.051 115 I HN 0.341 nan 8.210 nan 0.000 0.409 116 A N 0.310 122.999 122.820 -0.219 0.000 2.015 116 A HA -0.128 4.192 4.320 0.000 0.000 0.219 116 A C 1.797 179.150 177.584 -0.385 0.000 1.163 116 A CA 1.405 53.281 52.037 -0.267 0.000 0.646 116 A CB -0.494 18.346 19.000 -0.266 0.000 0.806 116 A HN 0.466 nan 8.150 nan 0.000 0.448 117 N N 0.453 118.801 118.700 -0.588 0.000 2.251 117 N HA 0.002 4.742 4.740 0.000 0.000 0.217 117 N C -0.664 174.579 175.510 -0.446 0.000 1.124 117 N CA 0.023 52.669 53.050 -0.674 0.000 0.843 117 N CB 0.101 37.782 38.487 -1.343 0.000 1.024 117 N HN 0.362 nan 8.380 nan 0.000 0.501 118 N N 0.884 119.406 118.700 -0.297 0.000 2.740 118 N HA -0.151 4.589 4.740 0.000 0.000 0.248 118 N C -0.409 174.997 175.510 -0.173 0.000 1.062 118 N CA 0.698 53.636 53.050 -0.187 0.000 0.704 118 N CB -1.022 37.378 38.487 -0.145 0.000 0.968 118 N HN 0.311 nan 8.380 nan 0.000 0.547 119 M N 0.582 120.072 119.600 -0.184 0.000 2.245 119 M HA 0.043 4.523 4.480 0.000 0.000 0.344 119 M C 1.552 177.830 176.300 -0.038 0.000 1.170 119 M CA 0.502 55.733 55.300 -0.116 0.000 1.135 119 M CB 0.293 32.860 32.600 -0.055 0.000 1.574 119 M HN 0.030 nan 8.290 nan 0.000 0.452 120 D N 1.345 121.745 120.400 0.001 0.000 2.240 120 D HA 0.083 4.724 4.640 0.000 0.000 0.206 120 D C 0.077 176.405 176.300 0.047 0.000 0.963 120 D CA 0.960 54.977 54.000 0.029 0.000 0.863 120 D CB 0.673 41.500 40.800 0.045 0.000 0.973 120 D HN 0.294 nan 8.370 nan 0.000 0.501 121 V N 1.387 121.337 119.914 0.060 0.000 2.760 121 V HA 0.372 4.492 4.120 0.000 0.000 0.309 121 V C -0.407 175.737 176.094 0.082 0.000 1.077 121 V CA -0.750 61.593 62.300 0.071 0.000 0.910 121 V CB 2.930 34.800 31.823 0.078 0.000 1.008 121 V HN -0.122 nan 8.190 nan 0.000 0.424 122 I N 3.299 123.916 120.570 0.079 0.000 2.404 122 I HA 0.447 4.617 4.170 0.000 0.000 0.293 122 I C -0.367 175.801 176.117 0.084 0.000 0.992 122 I CA -0.419 60.935 61.300 0.090 0.000 1.149 122 I CB 1.937 39.989 38.000 0.086 0.000 1.315 122 I HN 0.688 nan 8.210 nan 0.000 0.446 123 N N 6.662 125.414 118.700 0.088 0.000 2.392 123 N HA 0.522 5.262 4.740 0.000 0.000 0.283 123 N C -1.204 174.357 175.510 0.085 0.000 1.003 123 N CA -0.443 52.655 53.050 0.081 0.000 0.892 123 N CB 1.153 39.683 38.487 0.073 0.000 1.193 123 N HN 0.498 nan 8.380 nan 0.000 0.487 124 M N 2.445 122.095 119.600 0.082 0.000 2.016 124 M HA 0.214 4.694 4.480 0.000 0.000 0.315 124 M C -0.454 175.900 176.300 0.091 0.000 0.930 124 M CA -0.396 54.953 55.300 0.082 0.000 0.899 124 M CB 1.236 33.877 32.600 0.068 0.000 1.401 124 M HN 0.438 nan 8.290 nan 0.000 0.386 125 S N 4.405 120.183 115.700 0.129 0.000 4.069 125 S HA 0.391 4.861 4.470 0.000 0.000 0.192 125 S C -0.539 174.159 174.600 0.163 0.000 1.441 125 S CA -0.402 57.903 58.200 0.175 0.000 0.994 125 S CB -0.946 62.397 63.200 0.237 0.000 1.456 125 S HN 0.524 nan 8.310 nan 0.000 0.458 126 L N -2.209 119.056 121.223 0.069 0.000 2.775 126 L HA 1.070 5.410 4.340 0.000 0.000 0.263 126 L C -0.361 176.500 176.870 -0.015 0.000 1.017 126 L CA -0.807 54.034 54.840 0.002 0.000 0.891 126 L CB 0.812 42.863 42.059 -0.013 0.000 1.482 126 L HN 0.170 nan 8.230 nan 0.000 0.410 127 G N -1.868 106.905 108.800 -0.044 0.000 2.349 127 G HA2 0.743 4.703 3.960 0.000 0.000 0.294 127 G HA3 0.743 4.703 3.960 0.000 0.000 0.294 127 G C -1.354 173.528 174.900 -0.030 0.000 1.380 127 G CA 0.031 45.110 45.100 -0.036 0.000 0.811 127 G HN 1.404 nan 8.290 nan 0.000 0.519 128 G N -1.261 107.556 108.800 0.028 0.000 2.660 128 G HA2 0.742 4.702 3.960 0.000 0.000 0.290 128 G HA3 0.742 4.702 3.960 0.000 0.000 0.290 128 G C -2.119 172.886 174.900 0.174 0.000 1.432 128 G CA -0.460 44.693 45.100 0.089 0.000 0.807 128 G HN 0.473 nan 8.290 nan 0.000 0.485 129 P HA 0.092 nan 4.420 nan 0.000 0.229 129 P C 0.442 177.898 177.300 0.260 0.000 1.160 129 P CA 0.460 63.664 63.100 0.173 0.000 0.777 129 P CB 0.445 32.200 31.700 0.090 0.000 0.814 130 S N -0.636 115.167 115.700 0.172 0.000 2.568 130 S HA 0.646 5.116 4.470 0.000 0.000 0.302 130 S C 0.513 174.880 174.600 -0.389 0.000 1.082 130 S CA -0.646 57.507 58.200 -0.079 0.000 1.009 130 S CB 2.000 65.135 63.200 -0.107 0.000 1.069 130 S HN 0.111 nan 8.310 nan 0.000 0.500 131 G N 0.893 109.043 108.800 -1.084 0.000 2.537 131 G HA2 0.645 4.605 3.960 0.000 0.000 0.297 131 G HA3 0.645 4.605 3.960 0.000 0.000 0.297 131 G C -0.465 174.324 174.900 -0.184 0.000 1.310 131 G CA -0.487 44.145 45.100 -0.780 0.000 1.027 131 G HN 1.005 nan 8.290 nan 0.000 0.505 132 S N -2.606 113.128 115.700 0.056 0.000 2.556 132 S HA 0.596 5.066 4.470 0.000 0.000 0.271 132 S C 0.898 175.525 174.600 0.045 0.000 1.135 132 S CA 0.320 58.520 58.200 0.001 0.000 0.858 132 S CB 1.493 64.675 63.200 -0.031 0.000 1.114 132 S HN 1.462 nan 8.310 nan 0.000 0.468 133 A N 1.844 124.661 122.820 -0.004 0.000 1.940 133 A HA 0.189 4.509 4.320 0.000 0.000 0.219 133 A C 2.264 179.831 177.584 -0.028 0.000 1.176 133 A CA 2.085 54.110 52.037 -0.021 0.000 0.631 133 A CB -1.514 17.473 19.000 -0.022 0.000 0.814 133 A HN 1.582 nan 8.150 nan 0.000 0.446 134 A N -0.783 122.038 122.820 0.002 0.000 1.930 134 A HA 0.060 4.380 4.320 0.000 0.000 0.217 134 A C 2.103 179.703 177.584 0.028 0.000 1.175 134 A CA 1.576 53.623 52.037 0.015 0.000 0.627 134 A CB -0.506 18.515 19.000 0.034 0.000 0.815 134 A HN 0.646 nan 8.150 nan 0.000 0.443 135 L N 0.021 121.294 121.223 0.083 0.000 2.027 135 L HA -0.087 4.253 4.340 0.000 0.000 0.206 135 L C 2.270 179.101 176.870 -0.064 0.000 1.074 135 L CA 2.578 57.483 54.840 0.108 0.000 0.745 135 L CB -0.551 41.675 42.059 0.279 0.000 0.898 135 L HN 0.430 nan 8.230 nan 0.000 0.433 136 K N -0.652 119.580 120.400 -0.281 0.000 2.063 136 K HA -0.185 4.135 4.320 0.000 0.000 0.208 136 K C 1.985 178.383 176.600 -0.337 0.000 1.048 136 K CA 1.417 57.252 56.287 -0.753 0.000 0.928 136 K CB -0.271 31.742 32.500 -0.812 0.000 0.713 136 K HN 0.456 nan 8.250 nan 0.000 0.442 137 A N 0.918 123.634 122.820 -0.173 0.000 1.933 137 A HA -0.115 4.205 4.320 0.000 0.000 0.218 137 A C 2.283 179.828 177.584 -0.064 0.000 1.175 137 A CA 1.867 53.846 52.037 -0.097 0.000 0.628 137 A CB -0.718 18.250 19.000 -0.053 0.000 0.814 137 A HN 0.498 nan 8.150 nan 0.000 0.444 138 A N -0.010 122.784 122.820 -0.044 0.000 1.873 138 A HA -0.004 4.316 4.320 0.000 0.000 0.215 138 A C 2.364 179.943 177.584 -0.007 0.000 1.186 138 A CA 2.299 54.332 52.037 -0.006 0.000 0.616 138 A CB -1.304 17.712 19.000 0.027 0.000 0.823 138 A HN 1.147 nan 8.150 nan 0.000 0.442 139 V N -1.562 118.338 119.914 -0.023 0.000 2.427 139 V HA -0.202 3.918 4.120 0.000 0.000 0.248 139 V C 1.754 177.838 176.094 -0.017 0.000 1.051 139 V CA 2.456 64.756 62.300 0.001 0.000 1.048 139 V CB -1.062 30.788 31.823 0.045 0.000 0.666 139 V HN 0.383 nan 8.190 nan 0.000 0.456 140 D N 0.624 120.986 120.400 -0.063 0.000 2.144 140 D HA -0.145 4.495 4.640 0.000 0.000 0.199 140 D C 2.112 178.397 176.300 -0.024 0.000 0.984 140 D CA 1.931 55.903 54.000 -0.046 0.000 0.834 140 D CB -0.273 40.484 40.800 -0.072 0.000 0.955 140 D HN 0.611 nan 8.370 nan 0.000 0.465 141 K N 0.609 120.995 120.400 -0.024 0.000 2.057 141 K HA -0.064 4.256 4.320 0.000 0.000 0.206 141 K C 1.998 178.594 176.600 -0.005 0.000 1.050 141 K CA 1.118 57.397 56.287 -0.013 0.000 0.935 141 K CB -0.001 32.492 32.500 -0.011 0.000 0.715 141 K HN 0.019 nan 8.250 nan 0.000 0.439 142 A N 0.759 123.581 122.820 0.002 0.000 1.883 142 A HA -0.124 4.196 4.320 0.000 0.000 0.217 142 A C 2.232 179.823 177.584 0.010 0.000 1.186 142 A CA 1.742 53.785 52.037 0.010 0.000 0.624 142 A CB -0.698 18.318 19.000 0.026 0.000 0.822 142 A HN 0.178 nan 8.150 nan 0.000 0.444 143 V N -0.209 119.712 119.914 0.012 0.000 2.358 143 V HA -0.215 3.905 4.120 0.000 0.000 0.246 143 V C 3.017 179.115 176.094 0.007 0.000 1.047 143 V CA 1.820 64.128 62.300 0.014 0.000 1.035 143 V CB -1.166 30.668 31.823 0.018 0.000 0.658 143 V HN 0.614 nan 8.190 nan 0.000 0.452 144 A N -0.503 122.317 122.820 0.001 0.000 2.019 144 A HA -0.165 4.155 4.320 0.000 0.000 0.219 144 A C 2.306 179.888 177.584 -0.002 0.000 1.164 144 A CA 1.992 54.028 52.037 -0.002 0.000 0.644 144 A CB -0.448 18.548 19.000 -0.006 0.000 0.805 144 A HN 0.519 nan 8.150 nan 0.000 0.449 145 S N -1.784 113.914 115.700 -0.003 0.000 2.593 145 S HA 0.362 4.832 4.470 0.000 0.000 0.217 145 S C 1.350 175.948 174.600 -0.003 0.000 0.966 145 S CA 0.797 58.992 58.200 -0.007 0.000 0.914 145 S CB 0.174 63.365 63.200 -0.015 0.000 0.776 145 S HN 1.547 nan 8.310 nan 0.000 0.523 146 G N 0.699 109.502 108.800 0.006 0.000 2.184 146 G HA2 -0.215 3.745 3.960 0.000 0.000 0.206 146 G HA3 -0.215 3.745 3.960 0.000 0.000 0.206 146 G C 0.043 174.955 174.900 0.021 0.000 0.995 146 G CA -0.198 44.910 45.100 0.014 0.000 0.651 146 G HN 0.374 nan 8.290 nan 0.000 0.511 147 V N 1.412 121.337 119.914 0.018 0.000 2.546 147 V HA 0.503 4.624 4.120 0.000 0.000 0.284 147 V C 1.108 177.225 176.094 0.037 0.000 1.050 147 V CA -0.672 61.644 62.300 0.027 0.000 0.981 147 V CB 1.812 33.649 31.823 0.024 0.000 0.990 147 V HN 0.218 nan 8.190 nan 0.000 0.474 148 V N 5.775 125.717 119.914 0.047 0.000 2.455 148 V HA 0.199 4.319 4.120 0.000 0.000 0.273 148 V C 0.093 176.220 176.094 0.056 0.000 1.045 148 V CA -0.083 62.249 62.300 0.052 0.000 0.976 148 V CB 1.280 33.140 31.823 0.061 0.000 0.993 148 V HN 0.621 nan 8.190 nan 0.000 0.475 149 V N 6.474 126.421 119.914 0.055 0.000 2.384 149 V HA 0.505 4.625 4.120 0.000 0.000 0.287 149 V C -0.175 175.957 176.094 0.063 0.000 1.020 149 V CA -0.477 61.860 62.300 0.062 0.000 0.850 149 V CB 1.806 33.667 31.823 0.065 0.000 0.987 149 V HN 0.598 nan 8.190 nan 0.000 0.436 150 V N 3.643 123.597 119.914 0.066 0.000 2.604 150 V HA 0.963 5.083 4.120 0.000 0.000 0.305 150 V C 0.125 176.259 176.094 0.066 0.000 1.043 150 V CA -0.405 61.932 62.300 0.063 0.000 0.888 150 V CB 1.722 33.583 31.823 0.065 0.000 0.995 150 V HN 1.034 nan 8.190 nan 0.000 0.429 151 A N 2.837 125.692 122.820 0.058 0.000 2.556 151 A HA 0.957 5.277 4.320 0.000 0.000 0.294 151 A C -0.190 177.422 177.584 0.047 0.000 1.091 151 A CA -0.319 51.751 52.037 0.055 0.000 0.704 151 A CB 1.600 20.630 19.000 0.050 0.000 1.300 151 A HN 1.545 nan 8.150 nan 0.000 0.406 152 A N 0.256 123.109 122.820 0.055 0.000 2.477 152 A HA 0.511 4.831 4.320 0.000 0.000 0.246 152 A C 1.348 178.942 177.584 0.017 0.000 1.078 152 A CA 0.428 52.497 52.037 0.055 0.000 0.770 152 A CB -0.084 18.961 19.000 0.076 0.000 1.011 152 A HN 2.170 nan 8.150 nan 0.000 0.494 153 A N 2.130 124.955 122.820 0.008 0.000 2.015 153 A HA 0.449 4.769 4.320 0.000 0.000 0.219 153 A C 1.459 179.018 177.584 -0.043 0.000 1.163 153 A CA 1.657 53.669 52.037 -0.040 0.000 0.646 153 A CB -0.803 18.162 19.000 -0.057 0.000 0.806 153 A HN 2.822 nan 8.150 nan 0.000 0.448 154 G N -1.772 107.031 108.800 0.005 0.000 2.459 154 G HA2 0.074 4.034 3.960 0.000 0.000 0.685 154 G HA3 0.074 4.034 3.960 0.000 0.000 0.685 154 G C -0.885 174.056 174.900 0.069 0.000 1.303 154 G CA -0.256 44.850 45.100 0.010 0.000 0.907 154 G HN 0.199 nan 8.290 nan 0.000 0.632 155 N N 0.419 119.162 118.700 0.072 0.000 2.535 155 N HA 0.209 4.949 4.740 0.000 0.000 0.294 155 N C 0.686 176.266 175.510 0.117 0.000 1.408 155 N CA -0.275 52.870 53.050 0.158 0.000 0.927 155 N CB 1.102 39.606 38.487 0.030 0.000 1.276 155 N HN 0.541 nan 8.380 nan 0.000 0.505 156 E N 0.036 120.277 120.200 0.069 0.000 2.479 156 E HA 0.147 4.498 4.350 0.000 0.000 0.193 156 E C 1.388 178.020 176.600 0.053 0.000 1.049 156 E CA -0.128 56.298 56.400 0.044 0.000 0.870 156 E CB 0.218 29.926 29.700 0.012 0.000 0.944 156 E HN 0.445 nan 8.360 nan 0.000 0.492 157 G N 1.769 110.609 108.800 0.066 0.000 2.582 157 G HA2 -0.340 3.620 3.960 0.000 0.000 0.288 157 G HA3 -0.340 3.620 3.960 0.000 0.000 0.288 157 G C 0.394 175.322 174.900 0.048 0.000 1.247 157 G CA 0.717 45.848 45.100 0.051 0.000 0.972 157 G HN 0.374 nan 8.290 nan 0.000 0.557 158 T N -3.278 111.325 114.554 0.083 0.000 2.944 158 T HA 0.678 5.028 4.350 0.000 0.000 0.284 158 T C 0.254 175.016 174.700 0.103 0.000 1.010 158 T CA 0.602 62.780 62.100 0.131 0.000 1.025 158 T CB 2.008 71.007 68.868 0.220 0.000 1.079 158 T HN 2.007 nan 8.240 nan 0.000 0.516 159 S N 0.562 116.335 115.700 0.122 0.000 2.605 159 S HA 0.540 5.010 4.470 0.000 0.000 0.142 159 S C 0.801 175.460 174.600 0.098 0.000 1.452 159 S CA 0.343 58.596 58.200 0.088 0.000 1.240 159 S CB -0.895 62.343 63.200 0.062 0.000 1.538 159 S HN 1.875 nan 8.310 nan 0.000 0.394 160 G N 2.873 111.732 108.800 0.099 0.000 2.596 160 G HA2 -0.295 3.665 3.960 0.000 0.000 0.304 160 G HA3 -0.295 3.665 3.960 0.000 0.000 0.304 160 G C 0.837 175.766 174.900 0.050 0.000 1.189 160 G CA 0.497 45.636 45.100 0.065 0.000 0.986 160 G HN 1.110 nan 8.290 nan 0.000 0.548 161 S N 0.886 116.583 115.700 -0.005 0.000 2.556 161 S HA 0.466 4.936 4.470 0.000 0.000 0.216 161 S C 0.863 175.520 174.600 0.095 0.000 0.970 161 S CA 0.750 58.888 58.200 -0.105 0.000 0.912 161 S CB 0.220 63.342 63.200 -0.130 0.000 0.790 161 S HN 0.696 nan 8.310 nan 0.000 0.504 162 S N 1.967 117.763 115.700 0.160 0.000 2.565 162 S HA 0.293 4.763 4.470 0.000 0.000 0.274 162 S C 0.253 174.968 174.600 0.191 0.000 1.309 162 S CA -0.408 57.881 58.200 0.148 0.000 1.043 162 S CB 1.332 64.579 63.200 0.079 0.000 0.939 162 S HN 0.352 nan 8.310 nan 0.000 0.504 163 S N 1.493 117.245 115.700 0.086 0.000 2.549 163 S HA 0.184 4.654 4.470 0.000 0.000 0.283 163 S C 1.001 175.549 174.600 -0.086 0.000 1.320 163 S CA -0.080 58.070 58.200 -0.083 0.000 1.058 163 S CB 0.177 63.311 63.200 -0.110 0.000 0.882 163 S HN 0.865 nan 8.310 nan 0.000 0.498 164 T N 1.430 115.897 114.554 -0.144 0.000 3.200 164 T HA 0.287 4.637 4.350 0.000 0.000 0.284 164 T C -0.021 174.599 174.700 -0.135 0.000 1.009 164 T CA -0.400 61.640 62.100 -0.099 0.000 0.907 164 T CB -0.272 68.562 68.868 -0.056 0.000 1.120 164 T HN 0.326 nan 8.240 nan 0.000 0.534 165 V N 2.199 121.994 119.914 -0.199 0.000 2.572 165 V HA 0.578 4.698 4.120 0.000 0.000 0.291 165 V C 1.350 177.279 176.094 -0.275 0.000 1.039 165 V CA -0.064 62.104 62.300 -0.222 0.000 1.055 165 V CB 0.689 32.357 31.823 -0.259 0.000 0.969 165 V HN 0.646 nan 8.190 nan 0.000 0.482 166 G N 3.182 111.848 108.800 -0.222 0.000 2.535 166 G HA2 0.515 4.475 3.960 0.000 0.000 0.303 166 G HA3 0.515 4.475 3.960 0.000 0.000 0.303 166 G C -1.308 173.378 174.900 -0.357 0.000 1.237 166 G CA -0.496 44.473 45.100 -0.218 0.000 0.986 166 G HN 0.521 nan 8.290 nan 0.000 0.494 167 Y N -0.206 120.003 120.300 -0.151 0.000 2.387 167 Y HA 0.355 4.905 4.550 0.000 0.000 0.330 167 Y C -1.133 174.696 175.900 -0.118 0.000 1.133 167 Y CA -1.912 56.051 58.100 -0.229 0.000 1.152 167 Y CB 2.535 40.850 38.460 -0.243 0.000 1.215 167 Y HN 0.319 nan 8.280 nan 0.000 0.466 168 P HA 0.042 nan 4.420 nan 0.000 0.255 168 P C 1.203 178.519 177.300 0.025 0.000 1.248 168 P CA 0.686 63.880 63.100 0.156 0.000 0.807 168 P CB 0.284 32.160 31.700 0.294 0.000 1.150 169 G N 1.671 110.434 108.800 -0.063 0.000 2.469 169 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 169 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 169 G C 1.647 176.444 174.900 -0.172 0.000 1.136 169 G CA 0.659 45.707 45.100 -0.086 0.000 0.759 169 G HN 0.309 nan 8.290 nan 0.000 0.562 170 K N -0.752 119.401 120.400 -0.412 0.000 2.362 170 K HA 0.004 4.324 4.320 0.000 0.000 0.200 170 K C -0.123 176.300 176.600 -0.295 0.000 1.046 170 K CA -0.193 55.791 56.287 -0.505 0.000 0.952 170 K CB -0.117 31.761 32.500 -1.038 0.000 0.753 170 K HN 0.318 nan 8.250 nan 0.000 0.466 171 Y N 0.990 121.274 120.300 -0.027 0.000 2.425 171 Y HA 0.078 4.628 4.550 0.000 0.000 0.331 171 Y C -1.580 174.331 175.900 0.018 0.000 1.157 171 Y CA -2.544 55.588 58.100 0.053 0.000 1.372 171 Y CB 0.495 39.017 38.460 0.104 0.000 1.253 171 Y HN 0.043 nan 8.280 nan 0.000 0.536 172 P HA -0.205 nan 4.420 nan 0.000 0.217 172 P C 1.371 178.724 177.300 0.088 0.000 1.148 172 P CA 2.215 65.376 63.100 0.100 0.000 0.828 172 P CB 0.161 31.911 31.700 0.084 0.000 0.783 173 S N -2.164 113.600 115.700 0.106 0.000 2.515 173 S HA 0.009 4.479 4.470 0.000 0.000 0.231 173 S C 0.805 175.450 174.600 0.076 0.000 0.987 173 S CA 0.225 58.467 58.200 0.069 0.000 0.936 173 S CB -0.911 62.316 63.200 0.044 0.000 0.766 173 S HN -0.113 nan 8.310 nan 0.000 0.528 174 V N 2.010 121.986 119.914 0.104 0.000 2.532 174 V HA 0.428 4.548 4.120 0.000 0.000 0.295 174 V C -0.039 176.090 176.094 0.057 0.000 1.041 174 V CA -0.965 61.390 62.300 0.091 0.000 0.926 174 V CB 1.526 33.429 31.823 0.132 0.000 0.992 174 V HN 0.374 nan 8.190 nan 0.000 0.457 175 I N 4.116 124.714 120.570 0.047 0.000 2.322 175 I HA 0.391 4.561 4.170 0.000 0.000 0.292 175 I C 0.728 176.860 176.117 0.025 0.000 1.060 175 I CA 0.167 61.487 61.300 0.033 0.000 1.309 175 I CB 0.924 38.946 38.000 0.037 0.000 1.415 175 I HN 0.709 nan 8.210 nan 0.000 0.492 176 A N 7.149 129.970 122.820 0.003 0.000 2.320 176 A HA 0.625 4.945 4.320 0.000 0.000 0.287 176 A C -0.323 177.257 177.584 -0.008 0.000 1.181 176 A CA -0.369 51.658 52.037 -0.016 0.000 0.831 176 A CB 0.537 19.501 19.000 -0.061 0.000 1.102 176 A HN 0.476 nan 8.150 nan 0.000 0.513 177 V N 3.071 122.990 119.914 0.009 0.000 2.409 177 V HA 0.625 4.745 4.120 0.000 0.000 0.291 177 V C 0.940 177.046 176.094 0.021 0.000 1.020 177 V CA -0.097 62.218 62.300 0.024 0.000 0.848 177 V CB 1.346 33.201 31.823 0.053 0.000 0.990 177 V HN 1.114 nan 8.190 nan 0.000 0.430 178 G N 2.850 111.651 108.800 0.002 0.000 2.522 178 G HA2 0.716 4.676 3.960 0.000 0.000 0.304 178 G HA3 0.716 4.676 3.960 0.000 0.000 0.304 178 G C -0.520 174.384 174.900 0.007 0.000 1.210 178 G CA -0.285 44.807 45.100 -0.013 0.000 0.960 178 G HN 1.080 nan 8.290 nan 0.000 0.497 179 A N -0.566 122.243 122.820 -0.019 0.000 2.318 179 A HA 0.721 5.041 4.320 0.000 0.000 0.324 179 A C -0.048 177.491 177.584 -0.075 0.000 1.170 179 A CA -0.460 51.577 52.037 0.000 0.000 0.810 179 A CB 1.266 20.330 19.000 0.106 0.000 1.198 179 A HN 1.788 nan 8.150 nan 0.000 0.484 180 V N 0.224 120.135 119.914 -0.004 0.000 3.019 180 V HA 0.837 4.957 4.120 0.000 0.000 0.317 180 V C -0.295 175.843 176.094 0.074 0.000 1.094 180 V CA -0.737 61.577 62.300 0.024 0.000 1.000 180 V CB 1.688 33.569 31.823 0.096 0.000 1.060 180 V HN 0.933 nan 8.190 nan 0.000 0.443 181 D N 0.830 121.274 120.400 0.074 0.000 2.539 181 D HA 0.297 4.937 4.640 0.000 0.000 0.280 181 D C 1.336 177.702 176.300 0.110 0.000 1.208 181 D CA 0.151 54.217 54.000 0.109 0.000 1.088 181 D CB 0.573 41.394 40.800 0.035 0.000 1.149 181 D HN 0.751 nan 8.370 nan 0.000 0.596 182 S N -1.503 114.163 115.700 -0.056 0.000 2.507 182 S HA -0.123 4.347 4.470 0.000 0.000 0.235 182 S C 1.506 176.077 174.600 -0.048 0.000 0.988 182 S CA 0.785 58.894 58.200 -0.151 0.000 0.944 182 S CB -0.876 61.936 63.200 -0.647 0.000 0.762 182 S HN 0.549 nan 8.310 nan 0.000 0.526 183 S N 1.085 116.767 115.700 -0.029 0.000 2.577 183 S HA 0.233 4.703 4.470 0.000 0.000 0.219 183 S C 0.433 175.045 174.600 0.020 0.000 0.962 183 S CA -0.149 58.045 58.200 -0.010 0.000 0.921 183 S CB -0.568 62.621 63.200 -0.018 0.000 0.789 183 S HN 0.391 nan 8.310 nan 0.000 0.497 184 N N 0.887 119.618 118.700 0.051 0.000 2.800 184 N HA -0.122 4.618 4.740 0.000 0.000 0.250 184 N C -0.885 174.707 175.510 0.136 0.000 1.078 184 N CA 0.938 54.036 53.050 0.080 0.000 0.804 184 N CB -1.261 37.249 38.487 0.038 0.000 1.135 184 N HN 0.552 nan 8.380 nan 0.000 0.565 185 Q N 0.683 120.551 119.800 0.113 0.000 2.261 185 Q HA 0.169 4.509 4.340 0.000 0.000 0.252 185 Q C 0.753 176.825 176.000 0.119 0.000 0.915 185 Q CA -0.283 55.615 55.803 0.157 0.000 0.915 185 Q CB 1.256 30.031 28.738 0.061 0.000 1.204 185 Q HN 0.278 nan 8.270 nan 0.000 0.421 186 R N 1.196 121.752 120.500 0.094 0.000 2.538 186 R HA 0.162 4.502 4.340 0.000 0.000 0.282 186 R C -0.502 175.656 176.300 -0.236 0.000 1.009 186 R CA 0.030 55.989 56.100 -0.235 0.000 1.063 186 R CB 0.401 30.318 30.300 -0.639 0.000 0.945 186 R HN 0.642 nan 8.270 nan 0.000 0.414 187 A N 3.299 125.903 122.820 -0.359 0.000 2.462 187 A HA 0.067 4.387 4.320 0.000 0.000 0.243 187 A C 1.405 178.637 177.584 -0.587 0.000 1.076 187 A CA 0.299 51.991 52.037 -0.575 0.000 0.773 187 A CB 0.461 18.749 19.000 -1.186 0.000 1.010 187 A HN 1.021 nan 8.150 nan 0.000 0.493 188 S N 1.775 117.244 115.700 -0.384 0.000 2.400 188 S HA -0.227 4.243 4.470 0.000 0.000 0.232 188 S C 1.324 175.830 174.600 -0.156 0.000 1.025 188 S CA 1.863 59.946 58.200 -0.195 0.000 0.993 188 S CB -0.816 62.351 63.200 -0.054 0.000 0.808 188 S HN 1.161 nan 8.310 nan 0.000 0.478 189 F N 1.938 121.884 119.950 -0.007 0.000 2.661 189 F HA 0.440 4.967 4.527 0.000 0.000 0.298 189 F C 1.043 176.830 175.800 -0.020 0.000 1.137 189 F CA -0.377 57.617 58.000 -0.010 0.000 1.454 189 F CB -1.111 37.885 39.000 -0.007 0.000 1.103 189 F HN 0.125 nan 8.300 nan 0.000 0.577 190 S N 1.322 116.839 115.700 -0.305 0.000 2.525 190 S HA 0.158 4.628 4.470 0.000 0.000 0.285 190 S C 0.550 175.115 174.600 -0.058 0.000 1.283 190 S CA -0.457 57.672 58.200 -0.119 0.000 1.072 190 S CB -0.023 63.010 63.200 -0.279 0.000 0.867 190 S HN 0.376 nan 8.310 nan 0.000 0.492 191 S N 2.602 118.290 115.700 -0.020 0.000 2.576 191 S HA 0.351 4.821 4.470 0.000 0.000 0.272 191 S C 0.081 174.573 174.600 -0.181 0.000 1.352 191 S CA -0.210 57.941 58.200 -0.081 0.000 1.021 191 S CB 0.624 63.776 63.200 -0.080 0.000 0.887 191 S HN 0.863 nan 8.310 nan 0.000 0.542 192 V N -1.287 118.460 119.914 -0.279 0.000 3.102 192 V HA 1.096 5.217 4.120 0.000 0.000 0.312 192 V C 0.065 175.675 176.094 -0.807 0.000 1.135 192 V CA -0.138 61.828 62.300 -0.558 0.000 1.022 192 V CB 1.254 32.726 31.823 -0.585 0.000 1.056 192 V HN 1.309 nan 8.190 nan 0.000 0.436 193 G N 1.167 109.176 108.800 -1.318 0.000 2.339 193 G HA2 0.287 4.247 3.960 0.000 0.000 0.381 193 G HA3 0.287 4.247 3.960 0.000 0.000 0.381 193 G C -2.766 171.798 174.900 -0.560 0.000 1.400 193 G CA 0.033 44.509 45.100 -1.041 0.000 1.002 193 G HN 0.666 nan 8.290 nan 0.000 0.633 194 P HA 0.035 nan 4.420 nan 0.000 0.226 194 P C 0.942 178.180 177.300 -0.103 0.000 1.153 194 P CA 1.151 64.197 63.100 -0.090 0.000 0.777 194 P CB 0.235 31.939 31.700 0.006 0.000 0.794 195 E N -0.631 119.481 120.200 -0.148 0.000 2.481 195 E HA 0.018 4.368 4.350 0.000 0.000 0.195 195 E C 0.664 177.188 176.600 -0.127 0.000 1.047 195 E CA -0.140 56.184 56.400 -0.126 0.000 0.867 195 E CB -0.565 29.039 29.700 -0.161 0.000 0.858 195 E HN 0.136 nan 8.360 nan 0.000 0.513 196 L N 1.238 122.362 121.223 -0.164 0.000 2.462 196 L HA 0.033 4.373 4.340 0.000 0.000 0.272 196 L C 0.609 177.438 176.870 -0.068 0.000 1.166 196 L CA 0.555 55.316 54.840 -0.132 0.000 0.880 196 L CB 0.833 42.780 42.059 -0.187 0.000 1.142 196 L HN -0.138 nan 8.230 nan 0.000 0.473 197 D N 3.078 123.457 120.400 -0.035 0.000 2.652 197 D HA 0.116 4.756 4.640 0.000 0.000 0.261 197 D C 0.029 176.341 176.300 0.019 0.000 1.024 197 D CA 1.342 55.340 54.000 -0.004 0.000 0.958 197 D CB 0.550 41.352 40.800 0.003 0.000 1.113 197 D HN 0.357 nan 8.370 nan 0.000 0.471 198 V N -2.213 117.714 119.914 0.023 0.000 3.181 198 V HA 0.662 4.782 4.120 0.000 0.000 0.308 198 V C -0.725 175.393 176.094 0.041 0.000 1.214 198 V CA -1.045 61.281 62.300 0.044 0.000 1.053 198 V CB 2.149 34.000 31.823 0.047 0.000 1.069 198 V HN -0.096 nan 8.190 nan 0.000 0.441 199 M N 1.527 121.161 119.600 0.057 0.000 2.664 199 M HA 0.964 5.445 4.480 0.000 0.000 0.314 199 M C -0.127 176.192 176.300 0.032 0.000 1.200 199 M CA -0.393 54.936 55.300 0.049 0.000 0.916 199 M CB 1.706 34.361 32.600 0.091 0.000 1.717 199 M HN 1.342 nan 8.290 nan 0.000 0.470 200 A N 1.764 124.587 122.820 0.005 0.000 2.602 200 A HA 0.898 5.219 4.320 0.000 0.000 0.290 200 A C -2.885 174.616 177.584 -0.138 0.000 1.114 200 A CA -1.449 50.543 52.037 -0.075 0.000 0.683 200 A CB 1.226 20.195 19.000 -0.052 0.000 1.281 200 A HN 0.509 nan 8.150 nan 0.000 0.416 201 P HA 0.302 nan 4.420 nan 0.000 0.267 201 P C 0.579 177.815 177.300 -0.107 0.000 1.205 201 P CA 0.907 63.853 63.100 -0.257 0.000 0.765 201 P CB 0.780 32.134 31.700 -0.577 0.000 0.828 202 G N 1.871 110.734 108.800 0.106 0.000 4.385 202 G HA2 0.277 4.237 3.960 0.000 0.000 0.283 202 G HA3 0.277 4.237 3.960 0.000 0.000 0.283 202 G C -0.694 174.404 174.900 0.330 0.000 1.020 202 G CA 0.046 45.283 45.100 0.227 0.000 0.790 202 G HN 0.384 nan 8.290 nan 0.000 0.420 203 V N 0.689 120.794 119.914 0.318 0.000 2.487 203 V HA 0.623 4.743 4.120 0.000 0.000 0.298 203 V C 0.851 177.164 176.094 0.364 0.000 1.028 203 V CA -0.150 62.349 62.300 0.331 0.000 0.860 203 V CB 1.381 33.353 31.823 0.249 0.000 0.991 203 V HN 0.510 nan 8.190 nan 0.000 0.427 204 S N 4.672 120.551 115.700 0.299 0.000 3.628 204 S HA -0.134 4.336 4.470 0.000 0.000 0.373 204 S C -0.175 174.638 174.600 0.355 0.000 0.968 204 S CA -0.012 58.363 58.200 0.291 0.000 1.215 204 S CB -0.961 62.385 63.200 0.242 0.000 0.912 204 S HN 0.485 nan 8.310 nan 0.000 0.495 205 I N 3.199 123.956 120.570 0.311 0.000 2.301 205 I HA 0.294 4.464 4.170 0.000 0.000 0.292 205 I C 0.891 177.166 176.117 0.264 0.000 1.046 205 I CA -0.173 61.280 61.300 0.255 0.000 1.282 205 I CB 1.086 39.259 38.000 0.289 0.000 1.409 205 I HN 0.431 nan 8.210 nan 0.000 0.484 206 Q N 4.048 123.937 119.800 0.149 0.000 2.304 206 Q HA 0.379 4.719 4.340 0.000 0.000 0.260 206 Q C 0.001 175.940 176.000 -0.102 0.000 0.965 206 Q CA 0.196 56.049 55.803 0.083 0.000 0.898 206 Q CB 2.034 30.811 28.738 0.064 0.000 1.196 206 Q HN 0.729 nan 8.270 nan 0.000 0.402 207 S N 0.454 115.996 115.700 -0.263 0.000 2.727 207 S HA 0.456 4.927 4.470 0.000 0.000 0.278 207 S C -1.099 173.320 174.600 -0.300 0.000 1.186 207 S CA -0.525 57.377 58.200 -0.497 0.000 0.836 207 S CB 0.987 63.483 63.200 -1.174 0.000 1.186 207 S HN 0.622 nan 8.310 nan 0.000 0.499 208 T N 1.439 115.775 114.554 -0.362 0.000 2.919 208 T HA 0.608 4.958 4.350 0.000 0.000 0.302 208 T C -0.178 174.312 174.700 -0.350 0.000 1.031 208 T CA -0.298 61.509 62.100 -0.488 0.000 1.127 208 T CB -0.115 68.275 68.868 -0.795 0.000 0.952 208 T HN 0.460 nan 8.240 nan 0.000 0.540 209 L N 2.913 123.990 121.223 -0.242 0.000 2.333 209 L HA 0.533 4.873 4.340 0.000 0.000 0.263 209 L C -2.460 174.417 176.870 0.012 0.000 1.014 209 L CA -3.123 51.662 54.840 -0.091 0.000 0.820 209 L CB 2.489 44.505 42.059 -0.072 0.000 1.352 209 L HN 0.403 nan 8.230 nan 0.000 0.421 210 P HA 0.079 nan 4.420 nan 0.000 0.268 210 P C 0.360 177.653 177.300 -0.011 0.000 1.208 210 P CA 0.456 63.579 63.100 0.039 0.000 0.777 210 P CB 0.496 32.218 31.700 0.035 0.000 0.875 211 G N 1.929 110.702 108.800 -0.045 0.000 2.225 211 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 211 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 211 G C 0.428 175.217 174.900 -0.185 0.000 1.060 211 G CA 0.237 45.282 45.100 -0.092 0.000 0.833 211 G HN 0.791 nan 8.290 nan 0.000 0.498 212 N N -1.626 116.848 118.700 -0.377 0.000 2.738 212 N HA -0.179 4.561 4.740 0.000 0.000 0.249 212 N C 0.425 175.670 175.510 -0.442 0.000 1.047 212 N CA 1.930 54.565 53.050 -0.692 0.000 0.707 212 N CB -0.399 37.829 38.487 -0.430 0.000 0.937 212 N HN 0.784 nan 8.380 nan 0.000 0.545 213 K N 0.301 120.495 120.400 -0.343 0.000 2.346 213 K HA 0.591 4.912 4.320 0.000 0.000 0.238 213 K C -0.527 175.763 176.600 -0.517 0.000 1.039 213 K CA -0.351 55.786 56.287 -0.250 0.000 0.861 213 K CB 0.888 33.341 32.500 -0.078 0.000 1.278 213 K HN 0.163 nan 8.250 nan 0.000 0.460 214 Y N -1.637 118.702 120.300 0.064 0.000 2.581 214 Y HA 0.637 5.188 4.550 0.000 0.000 0.345 214 Y C 0.358 176.259 175.900 0.001 0.000 1.036 214 Y CA -0.832 57.276 58.100 0.013 0.000 1.042 214 Y CB 2.889 41.354 38.460 0.008 0.000 1.289 214 Y HN 0.736 nan 8.280 nan 0.000 0.471 215 G N -0.124 108.751 108.800 0.126 0.000 2.547 215 G HA2 0.571 4.531 3.960 0.000 0.000 0.291 215 G HA3 0.571 4.531 3.960 0.000 0.000 0.291 215 G C -2.073 172.908 174.900 0.135 0.000 1.471 215 G CA -0.542 44.622 45.100 0.106 0.000 0.798 215 G HN 0.761 nan 8.290 nan 0.000 0.504 216 A N 0.324 123.257 122.820 0.188 0.000 2.276 216 A HA 0.762 5.083 4.320 0.000 0.000 0.300 216 A C -1.156 176.638 177.584 0.350 0.000 1.235 216 A CA -0.354 51.836 52.037 0.255 0.000 0.867 216 A CB 0.321 19.448 19.000 0.212 0.000 1.137 216 A HN 0.589 nan 8.150 nan 0.000 0.527 217 Y N 1.131 121.452 120.300 0.035 0.000 2.598 217 Y HA 0.487 5.037 4.550 0.000 0.000 0.340 217 Y C 0.149 176.035 175.900 -0.024 0.000 1.038 217 Y CA -2.070 55.940 58.100 -0.150 0.000 1.100 217 Y CB 1.998 40.104 38.460 -0.590 0.000 1.281 217 Y HN 0.672 nan 8.280 nan 0.000 0.488 218 N N 0.112 118.854 118.700 0.070 0.000 2.272 218 N HA 0.712 5.452 4.740 0.000 0.000 0.305 218 N C -0.518 174.922 175.510 -0.117 0.000 1.103 218 N CA -0.417 52.668 53.050 0.059 0.000 0.791 218 N CB 2.508 41.005 38.487 0.018 0.000 1.356 218 N HN 0.832 nan 8.380 nan 0.000 0.486 219 G N -0.922 107.877 108.800 -0.002 0.000 2.345 219 G HA2 -0.037 3.924 3.960 0.000 0.000 0.310 219 G HA3 -0.037 3.924 3.960 0.000 0.000 0.310 219 G C 0.483 175.521 174.900 0.230 0.000 1.476 219 G CA -0.075 44.939 45.100 -0.144 0.000 0.978 219 G HN 0.434 nan 8.290 nan 0.000 0.656 220 T N -1.743 112.965 114.554 0.257 0.000 2.962 220 T HA -0.030 4.320 4.350 0.000 0.000 0.270 220 T C 2.358 177.151 174.700 0.156 0.000 1.088 220 T CA 2.298 64.525 62.100 0.213 0.000 1.127 220 T CB -0.151 68.816 68.868 0.164 0.000 0.883 220 T HN 0.579 nan 8.240 nan 0.000 0.493 221 S N 1.302 117.089 115.700 0.145 0.000 2.402 221 S HA -0.039 4.431 4.470 0.000 0.000 0.233 221 S C 1.785 176.463 174.600 0.131 0.000 1.030 221 S CA 1.470 59.769 58.200 0.165 0.000 1.003 221 S CB -0.418 62.950 63.200 0.281 0.000 0.813 221 S HN 0.391 nan 8.310 nan 0.000 0.477 222 M N 0.497 120.194 119.600 0.162 0.000 2.388 222 M HA 0.254 4.734 4.480 0.000 0.000 0.265 222 M C 2.067 178.541 176.300 0.290 0.000 1.088 222 M CA 0.649 56.077 55.300 0.213 0.000 1.134 222 M CB -0.645 32.108 32.600 0.255 0.000 1.384 222 M HN 0.286 nan 8.290 nan 0.000 0.447 223 A N -1.218 121.748 122.820 0.242 0.000 1.874 223 A HA -0.087 4.233 4.320 0.000 0.000 0.214 223 A C 2.326 180.042 177.584 0.220 0.000 1.189 223 A CA 1.757 53.929 52.037 0.226 0.000 0.615 223 A CB -1.109 17.970 19.000 0.131 0.000 0.830 223 A HN 0.403 nan 8.150 nan 0.000 0.443 224 S N 0.214 116.007 115.700 0.155 0.000 2.368 224 S HA -0.127 4.343 4.470 0.000 0.000 0.226 224 S C -0.082 174.584 174.600 0.109 0.000 1.044 224 S CA 1.954 60.224 58.200 0.117 0.000 1.062 224 S CB -0.847 62.412 63.200 0.098 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 0.473 177.765 177.300 -0.015 0.000 1.153 225 P CA 1.225 64.335 63.100 0.015 0.000 0.777 225 P CB -0.307 31.368 31.700 -0.043 0.000 0.794 226 H N -0.434 118.646 119.070 0.016 0.000 2.387 226 H HA -0.064 4.493 4.556 0.000 0.000 0.299 226 H C 1.993 177.331 175.328 0.017 0.000 1.090 226 H CA 1.349 57.401 56.048 0.006 0.000 1.332 226 H CB -0.791 28.968 29.762 -0.005 0.000 1.386 226 H HN -0.084 nan 8.280 nan 0.000 0.516 227 V N 0.288 120.293 119.914 0.152 0.000 2.488 227 V HA -0.157 3.963 4.120 0.000 0.000 0.246 227 V C 2.498 178.637 176.094 0.076 0.000 1.046 227 V CA 1.373 63.732 62.300 0.098 0.000 1.053 227 V CB -0.810 31.063 31.823 0.084 0.000 0.679 227 V HN 0.553 nan 8.190 nan 0.000 0.458 228 A N 0.815 123.677 122.820 0.070 0.000 1.898 228 A HA -0.056 4.264 4.320 0.000 0.000 0.216 228 A C 2.417 180.035 177.584 0.056 0.000 1.181 228 A CA 1.851 53.925 52.037 0.062 0.000 0.620 228 A CB -1.208 17.827 19.000 0.059 0.000 0.819 228 A HN 0.504 nan 8.150 nan 0.000 0.442 229 G N -0.479 108.345 108.800 0.040 0.000 2.422 229 G HA2 -0.001 3.959 3.960 0.000 0.000 0.218 229 G HA3 -0.001 3.959 3.960 0.000 0.000 0.218 229 G C 1.709 176.643 174.900 0.056 0.000 1.146 229 G CA 1.426 46.548 45.100 0.037 0.000 0.769 229 G HN 0.789 nan 8.290 nan 0.000 0.547 230 A N 1.145 124.002 122.820 0.061 0.000 1.933 230 A HA 0.296 4.616 4.320 0.000 0.000 0.218 230 A C 2.810 180.431 177.584 0.062 0.000 1.175 230 A CA 2.122 54.194 52.037 0.059 0.000 0.628 230 A CB -0.728 18.306 19.000 0.058 0.000 0.814 230 A HN 0.761 nan 8.150 nan 0.000 0.444 231 A N -0.074 122.786 122.820 0.066 0.000 1.902 231 A HA 0.138 4.458 4.320 0.000 0.000 0.217 231 A C 2.483 180.110 177.584 0.072 0.000 1.181 231 A CA 2.094 54.176 52.037 0.075 0.000 0.623 231 A CB -0.952 18.093 19.000 0.074 0.000 0.818 231 A HN 1.043 nan 8.150 nan 0.000 0.443 232 A N -0.353 122.506 122.820 0.066 0.000 1.930 232 A HA 0.009 4.329 4.320 0.000 0.000 0.217 232 A C 2.159 179.775 177.584 0.053 0.000 1.175 232 A CA 1.371 53.445 52.037 0.062 0.000 0.627 232 A CB -0.548 18.491 19.000 0.065 0.000 0.815 232 A HN 0.471 nan 8.150 nan 0.000 0.443 233 L N -0.648 120.611 121.223 0.060 0.000 2.046 233 L HA -0.195 4.145 4.340 0.000 0.000 0.208 233 L C 2.490 179.356 176.870 -0.007 0.000 1.077 233 L CA 1.375 56.250 54.840 0.059 0.000 0.747 233 L CB -0.538 41.564 42.059 0.072 0.000 0.896 233 L HN 0.377 nan 8.230 nan 0.000 0.432 234 I N -0.343 120.233 120.570 0.010 0.000 2.226 234 I HA -0.326 3.844 4.170 0.000 0.000 0.245 234 I C 2.410 178.479 176.117 -0.079 0.000 1.100 234 I CA 1.390 62.685 61.300 -0.008 0.000 1.374 234 I CB -0.206 37.864 38.000 0.117 0.000 1.057 234 I HN 0.211 nan 8.210 nan 0.000 0.413 235 L N 0.262 121.480 121.223 -0.008 0.000 2.141 235 L HA -0.178 4.162 4.340 0.000 0.000 0.209 235 L C 2.768 179.582 176.870 -0.094 0.000 1.094 235 L CA 1.502 56.331 54.840 -0.018 0.000 0.763 235 L CB -0.576 41.510 42.059 0.044 0.000 0.908 235 L HN 0.375 nan 8.230 nan 0.000 0.437 236 S N -0.458 115.194 115.700 -0.080 0.000 2.423 236 S HA -0.240 4.230 4.470 0.000 0.000 0.231 236 S C 1.984 176.414 174.600 -0.284 0.000 1.014 236 S CA 1.178 59.340 58.200 -0.064 0.000 0.965 236 S CB -0.189 63.053 63.200 0.068 0.000 0.785 236 S HN 0.403 nan 8.310 nan 0.000 0.495 237 K N 0.391 120.407 120.400 -0.641 0.000 2.211 237 K HA 0.030 4.351 4.320 0.000 0.000 0.201 237 K C 0.087 175.977 176.600 -1.184 0.000 1.052 237 K CA 0.592 56.051 56.287 -1.381 0.000 0.973 237 K CB 0.119 31.768 32.500 -1.419 0.000 0.766 237 K HN 0.481 nan 8.250 nan 0.000 0.466 238 H N 0.216 118.871 119.070 -0.692 0.000 2.348 238 H HA 0.189 4.745 4.556 0.000 0.000 0.232 238 H C -2.300 172.777 175.328 -0.419 0.000 1.419 238 H CA -1.803 53.768 56.048 -0.796 0.000 1.416 238 H CB 1.608 30.225 29.762 -1.908 0.000 1.510 238 H HN 0.142 nan 8.280 nan 0.000 0.507 239 P HA -0.108 nan 4.420 nan 0.000 0.225 239 P C 1.015 178.338 177.300 0.038 0.000 1.148 239 P CA 0.958 64.033 63.100 -0.040 0.000 0.779 239 P CB 0.275 31.955 31.700 -0.034 0.000 0.780 240 N N -2.517 116.225 118.700 0.070 0.000 2.273 240 N HA -0.018 4.722 4.740 0.000 0.000 0.231 240 N C -0.568 175.126 175.510 0.307 0.000 1.134 240 N CA -0.541 52.598 53.050 0.148 0.000 0.856 240 N CB -0.608 37.947 38.487 0.113 0.000 1.068 240 N HN -0.050 nan 8.380 nan 0.000 0.510 241 W N 2.413 123.743 121.300 0.049 0.000 2.238 241 W HA 0.313 4.973 4.660 0.000 0.000 0.321 241 W C 0.956 177.485 176.519 0.018 0.000 1.293 241 W CA -0.950 56.410 57.345 0.025 0.000 1.204 241 W CB 0.404 29.874 29.460 0.017 0.000 1.167 241 W HN -0.023 nan 8.180 nan 0.000 0.553 242 T N 0.190 114.850 114.554 0.177 0.000 2.788 242 T HA 0.014 4.364 4.350 0.000 0.000 0.287 242 T C 1.385 176.137 174.700 0.087 0.000 1.007 242 T CA -0.246 61.910 62.100 0.094 0.000 1.005 242 T CB 0.752 69.637 68.868 0.028 0.000 1.012 242 T HN 0.456 nan 8.240 nan 0.000 0.530 243 N N 1.123 119.861 118.700 0.062 0.000 2.104 243 N HA -0.171 4.569 4.740 0.000 0.000 0.190 243 N C 1.523 177.045 175.510 0.021 0.000 1.024 243 N CA 2.075 55.155 53.050 0.051 0.000 0.853 243 N CB -1.822 36.690 38.487 0.041 0.000 1.008 243 N HN 0.701 nan 8.380 nan 0.000 0.424 244 T N 1.257 115.809 114.554 -0.003 0.000 2.665 244 T HA -0.193 4.157 4.350 0.000 0.000 0.268 244 T C 1.926 176.581 174.700 -0.075 0.000 1.035 244 T CA 1.826 63.907 62.100 -0.032 0.000 1.151 244 T CB -0.330 68.514 68.868 -0.040 0.000 0.862 244 T HN 0.413 nan 8.240 nan 0.000 0.438 245 Q N 0.044 119.773 119.800 -0.118 0.000 2.119 245 Q HA -0.032 4.309 4.340 0.000 0.000 0.201 245 Q C 2.618 178.503 176.000 -0.192 0.000 0.972 245 Q CA 0.966 56.607 55.803 -0.271 0.000 0.847 245 Q CB -0.307 28.134 28.738 -0.496 0.000 0.903 245 Q HN 0.346 nan 8.270 nan 0.000 0.433 246 V N 0.927 120.848 119.914 0.012 0.000 2.295 246 V HA -0.286 3.834 4.120 0.000 0.000 0.246 246 V C 2.333 178.437 176.094 0.016 0.000 1.049 246 V CA 2.098 64.465 62.300 0.112 0.000 1.024 246 V CB -0.565 31.353 31.823 0.158 0.000 0.648 246 V HN 0.324 nan 8.190 nan 0.000 0.447 247 R N 0.958 121.456 120.500 -0.004 0.000 2.073 247 R HA -0.181 4.159 4.340 0.000 0.000 0.234 247 R C 2.596 178.863 176.300 -0.055 0.000 1.134 247 R CA 2.090 58.182 56.100 -0.014 0.000 0.952 247 R CB -0.450 29.849 30.300 -0.003 0.000 0.850 247 R HN 0.661 nan 8.270 nan 0.000 0.433 248 S N 0.171 115.817 115.700 -0.090 0.000 2.383 248 S HA -0.197 4.273 4.470 0.000 0.000 0.229 248 S C 2.133 176.604 174.600 -0.216 0.000 1.030 248 S CA 1.427 59.555 58.200 -0.120 0.000 1.002 248 S CB -0.593 62.535 63.200 -0.119 0.000 0.829 248 S HN 0.573 nan 8.310 nan 0.000 0.467 249 S N 2.481 117.995 115.700 -0.310 0.000 2.382 249 S HA 0.010 4.481 4.470 0.000 0.000 0.228 249 S C 1.911 176.294 174.600 -0.361 0.000 1.027 249 S CA 1.131 58.971 58.200 -0.600 0.000 0.991 249 S CB -0.911 62.044 63.200 -0.407 0.000 0.823 249 S HN 0.522 nan 8.310 nan 0.000 0.469 250 L N 1.093 122.223 121.223 -0.154 0.000 2.072 250 L HA 0.006 4.346 4.340 0.000 0.000 0.205 250 L C 2.938 179.779 176.870 -0.047 0.000 1.079 250 L CA 1.571 56.368 54.840 -0.071 0.000 0.752 250 L CB -0.515 41.537 42.059 -0.013 0.000 0.906 250 L HN 0.361 nan 8.230 nan 0.000 0.436 251 E N 0.043 120.217 120.200 -0.043 0.000 2.150 251 E HA -0.169 4.181 4.350 0.000 0.000 0.193 251 E C 1.479 178.104 176.600 0.042 0.000 0.985 251 E CA 1.101 57.513 56.400 0.020 0.000 0.814 251 E CB -0.104 29.605 29.700 0.016 0.000 0.752 251 E HN 0.571 nan 8.360 nan 0.000 0.466 252 N N -0.269 118.364 118.700 -0.111 0.000 2.398 252 N HA -0.031 4.709 4.740 0.000 0.000 0.188 252 N C 0.685 175.869 175.510 -0.544 0.000 1.122 252 N CA 0.864 53.763 53.050 -0.253 0.000 0.866 252 N CB 0.515 38.897 38.487 -0.176 0.000 0.970 252 N HN 0.092 nan 8.380 nan 0.000 0.462 253 T N -2.739 111.648 114.554 -0.277 0.000 3.170 253 T HA 0.047 4.397 4.350 0.000 0.000 0.288 253 T C 0.679 175.426 174.700 0.079 0.000 0.992 253 T CA -0.536 61.469 62.100 -0.158 0.000 0.909 253 T CB -0.256 68.547 68.868 -0.109 0.000 1.133 253 T HN -0.017 nan 8.240 nan 0.000 0.530 254 T N 1.087 115.769 114.554 0.213 0.000 2.855 254 T HA 0.238 4.588 4.350 0.000 0.000 0.322 254 T C 0.182 175.056 174.700 0.291 0.000 1.088 254 T CA -0.116 62.123 62.100 0.231 0.000 1.104 254 T CB 0.303 69.294 68.868 0.205 0.000 0.996 254 T HN 0.150 nan 8.240 nan 0.000 0.549 255 T N 3.779 118.426 114.554 0.155 0.000 2.723 255 T HA 0.217 4.567 4.350 0.000 0.000 0.297 255 T C 0.522 175.247 174.700 0.041 0.000 0.925 255 T CA -0.659 61.511 62.100 0.117 0.000 1.030 255 T CB 0.220 69.135 68.868 0.080 0.000 0.905 255 T HN 0.422 nan 8.240 nan 0.000 0.502 256 K N 4.054 124.442 120.400 -0.019 0.000 2.382 256 K HA 0.335 4.655 4.320 0.000 0.000 0.275 256 K C 0.249 176.783 176.600 -0.110 0.000 1.009 256 K CA -0.098 56.131 56.287 -0.096 0.000 0.970 256 K CB 1.089 33.485 32.500 -0.173 0.000 0.934 256 K HN 0.499 nan 8.250 nan 0.000 0.479 257 L N 0.375 121.494 121.223 -0.173 0.000 2.740 257 L HA 0.371 4.711 4.340 0.000 0.000 0.217 257 L C 1.429 178.021 176.870 -0.462 0.000 1.869 257 L CA -0.523 54.083 54.840 -0.389 0.000 2.863 257 L CB -0.311 41.415 42.059 -0.555 0.000 2.720 257 L HN 0.730 nan 8.230 nan 0.000 0.700 258 G N -1.067 107.213 108.800 -0.867 0.000 2.546 258 G HA2 0.017 3.977 3.960 0.000 0.000 0.239 258 G HA3 0.017 3.977 3.960 0.000 0.000 0.239 258 G C -0.655 174.284 174.900 0.065 0.000 1.476 258 G CA -0.326 44.599 45.100 -0.293 0.000 1.064 258 G HN 0.499 nan 8.290 nan 0.000 0.561 259 D N -0.345 120.193 120.400 0.231 0.000 2.525 259 D HA -0.065 4.575 4.640 0.000 0.000 0.235 259 D C 1.954 178.456 176.300 0.337 0.000 1.137 259 D CA 0.667 54.838 54.000 0.285 0.000 0.868 259 D CB 0.868 41.896 40.800 0.381 0.000 1.180 259 D HN 0.253 nan 8.370 nan 0.000 0.465 260 S N 3.640 119.463 115.700 0.205 0.000 2.442 260 S HA -0.221 4.249 4.470 0.000 0.000 0.236 260 S C 1.889 176.557 174.600 0.114 0.000 1.007 260 S CA 0.300 58.592 58.200 0.153 0.000 0.965 260 S CB -0.393 62.859 63.200 0.087 0.000 0.773 260 S HN 0.633 nan 8.310 nan 0.000 0.504 261 F N 1.453 121.366 119.950 -0.062 0.000 2.216 261 F HA -0.018 4.509 4.527 0.000 0.000 0.300 261 F C 1.604 177.170 175.800 -0.391 0.000 1.085 261 F CA 1.166 58.998 58.000 -0.280 0.000 1.326 261 F CB -0.157 38.559 39.000 -0.474 0.000 1.027 261 F HN 0.185 nan 8.300 nan 0.000 0.497 262 Y N -3.423 116.952 120.300 0.126 0.000 2.524 262 Y HA 0.101 4.652 4.550 0.000 0.000 0.270 262 Y C 0.904 176.621 175.900 -0.304 0.000 1.094 262 Y CA 0.481 58.526 58.100 -0.093 0.000 1.276 262 Y CB -0.205 38.246 38.460 -0.016 0.000 1.130 262 Y HN -0.008 nan 8.280 nan 0.000 0.536 263 Y N -0.823 119.545 120.300 0.114 0.000 2.563 263 Y HA 0.404 4.954 4.550 0.000 0.000 0.250 263 Y C 1.639 177.546 175.900 0.011 0.000 1.126 263 Y CA -0.209 57.924 58.100 0.054 0.000 1.231 263 Y CB 0.530 39.028 38.460 0.063 0.000 1.288 263 Y HN 0.104 nan 8.280 nan 0.000 0.537 264 G N 1.420 110.283 108.800 0.104 0.000 2.614 264 G HA2 -0.423 3.537 3.960 0.000 0.000 0.303 264 G HA3 -0.423 3.537 3.960 0.000 0.000 0.303 264 G C 0.978 175.926 174.900 0.080 0.000 1.270 264 G CA 0.766 45.899 45.100 0.055 0.000 0.988 264 G HN 0.389 nan 8.290 nan 0.000 0.551 265 K N 1.769 122.206 120.400 0.061 0.000 2.486 265 K HA 0.397 4.717 4.320 0.000 0.000 0.194 265 K C 1.367 177.992 176.600 0.041 0.000 1.033 265 K CA 0.983 57.297 56.287 0.044 0.000 1.004 265 K CB -0.155 32.394 32.500 0.080 0.000 0.798 265 K HN 1.769 nan 8.250 nan 0.000 0.495 266 G N 1.114 109.967 108.800 0.088 0.000 2.447 266 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 266 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 266 G C -1.663 173.295 174.900 0.097 0.000 1.261 266 G CA -0.793 44.362 45.100 0.091 0.000 1.000 266 G HN 0.077 nan 8.290 nan 0.000 0.515 267 L N 1.455 122.727 121.223 0.081 0.000 2.331 267 L HA 0.694 5.034 4.340 0.000 0.000 0.278 267 L C 1.164 178.068 176.870 0.057 0.000 1.106 267 L CA -0.507 54.372 54.840 0.065 0.000 0.824 267 L CB 0.480 42.571 42.059 0.052 0.000 1.142 267 L HN 0.890 nan 8.230 nan 0.000 0.443 268 I N 2.011 122.607 120.570 0.043 0.000 2.836 268 I HA 0.287 4.457 4.170 0.000 0.000 0.285 268 I C -0.081 176.047 176.117 0.018 0.000 1.174 268 I CA 0.064 61.385 61.300 0.036 0.000 1.405 268 I CB 0.388 38.408 38.000 0.033 0.000 1.385 268 I HN 0.760 nan 8.210 nan 0.000 0.594 269 N N 4.809 123.513 118.700 0.006 0.000 2.609 269 N HA 0.141 4.881 4.740 0.000 0.000 0.268 269 N C -0.123 175.368 175.510 -0.033 0.000 1.106 269 N CA -0.596 52.439 53.050 -0.026 0.000 0.823 269 N CB 1.804 40.263 38.487 -0.048 0.000 1.263 269 N HN 0.681 nan 8.380 nan 0.000 0.533 270 V N 3.525 123.424 119.914 -0.025 0.000 2.667 270 V HA -0.113 4.008 4.120 0.000 0.000 0.252 270 V C 2.165 178.246 176.094 -0.021 0.000 1.065 270 V CA 2.058 64.350 62.300 -0.012 0.000 1.083 270 V CB -0.286 31.535 31.823 -0.003 0.000 0.692 270 V HN 0.780 nan 8.190 nan 0.000 0.468 271 Q N 0.102 119.872 119.800 -0.050 0.000 2.030 271 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 271 Q C 2.201 178.178 176.000 -0.038 0.000 0.986 271 Q CA 2.392 58.164 55.803 -0.052 0.000 0.843 271 Q CB -0.390 28.299 28.738 -0.081 0.000 0.904 271 Q HN 0.687 nan 8.270 nan 0.000 0.420 272 A N 0.574 123.347 122.820 -0.078 0.000 1.930 272 A HA -0.039 4.281 4.320 0.000 0.000 0.217 272 A C 2.254 179.877 177.584 0.064 0.000 1.175 272 A CA 1.505 53.519 52.037 -0.039 0.000 0.627 272 A CB -0.841 18.095 19.000 -0.107 0.000 0.815 272 A HN 0.574 nan 8.150 nan 0.000 0.443 273 A N -0.312 122.518 122.820 0.017 0.000 1.972 273 A HA 0.233 4.554 4.320 0.000 0.000 0.219 273 A C 2.195 179.903 177.584 0.207 0.000 1.169 273 A CA 1.725 53.758 52.037 -0.007 0.000 0.635 273 A CB -0.651 18.335 19.000 -0.024 0.000 0.810 273 A HN 1.076 nan 8.150 nan 0.000 0.446 274 A N -1.198 121.718 122.820 0.160 0.000 2.278 274 A HA 0.254 4.574 4.320 0.000 0.000 0.212 274 A C 0.906 178.599 177.584 0.182 0.000 1.213 274 A CA -0.120 52.017 52.037 0.166 0.000 0.840 274 A CB -0.085 18.930 19.000 0.025 0.000 0.866 274 A HN 0.460 nan 8.150 nan 0.000 0.489 275 Q N -0.480 119.425 119.800 0.176 0.000 2.318 275 Q HA 0.173 4.514 4.340 0.000 0.000 0.222 275 Q C 0.656 176.654 176.000 -0.003 0.000 1.003 275 Q CA -0.376 55.442 55.803 0.024 0.000 0.936 275 Q CB 0.258 29.027 28.738 0.052 0.000 1.204 275 Q HN 0.555 nan 8.270 nan 0.000 0.524 276 H N 0.208 119.248 119.070 -0.049 0.000 2.321 276 H HA -0.057 4.499 4.556 0.000 0.000 0.300 276 H C 0.099 174.992 175.328 -0.724 0.000 1.087 276 H CA 1.245 57.096 56.048 -0.329 0.000 1.319 276 H CB 0.102 29.574 29.762 -0.484 0.000 1.379 276 H HN 0.497 nan 8.280 nan 0.000 0.501 277 H N -0.303 118.711 119.070 -0.092 0.000 2.476 277 H HA 0.313 4.869 4.556 0.000 0.000 0.328 277 H C -0.396 174.850 175.328 -0.137 0.000 1.073 277 H CA -0.382 55.572 56.048 -0.156 0.000 1.229 277 H CB 0.885 30.670 29.762 0.038 0.000 1.432 277 H HN 0.296 nan 8.280 nan 0.000 0.477 278 H N 3.263 122.428 119.070 0.159 0.000 2.459 278 H HA 0.314 4.870 4.556 0.000 0.000 0.332 278 H C -0.106 175.248 175.328 0.044 0.000 1.094 278 H CA -0.808 55.249 56.048 0.015 0.000 1.224 278 H CB 1.010 30.741 29.762 -0.051 0.000 1.449 278 H HN 0.734 nan 8.280 nan 0.000 0.484 279 H N 0.211 119.337 119.070 0.093 0.000 2.990 279 H HA 0.242 4.798 4.556 0.000 0.000 0.336 279 H C -0.973 174.308 175.328 -0.077 0.000 1.306 279 H CA -1.007 55.005 56.048 -0.058 0.000 1.118 279 H CB 0.887 30.623 29.762 -0.044 0.000 1.856 279 H HN 0.616 nan 8.280 nan 0.000 0.538 280 H N 1.068 120.243 119.070 0.175 0.000 2.652 280 H HA 0.221 4.777 4.556 0.000 0.000 0.349 280 H C 0.320 175.724 175.328 0.125 0.000 1.099 280 H CA 0.176 56.308 56.048 0.139 0.000 1.417 280 H CB 0.932 30.752 29.762 0.098 0.000 1.457 280 H HN 0.531 nan 8.280 nan 0.000 0.568 281 H N 0.000 119.188 119.070 0.196 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.138 56.048 0.150 0.000 1.023 281 H CB 0.000 29.818 29.762 0.094 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496