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 1yja_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALDNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPAK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIXSTLP GNKYGAYSGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTYLGDS FYYGKGLINV QAAAQ 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 -0.056 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 Q N 1.262 121.032 119.800 -0.050 0.000 2.293 2 Q HA 0.722 5.063 4.340 0.002 0.000 0.261 2 Q C -0.703 175.262 176.000 -0.059 0.000 0.960 2 Q CA -0.339 55.424 55.803 -0.067 0.000 0.882 2 Q CB 1.297 30.007 28.738 -0.047 0.000 1.275 2 Q HN 0.575 nan 8.270 nan 0.000 0.445 3 S N 2.243 117.893 115.700 -0.084 0.000 2.489 3 S HA 0.454 4.926 4.470 0.002 0.000 0.291 3 S C -0.692 173.886 174.600 -0.037 0.000 1.151 3 S CA -0.737 57.428 58.200 -0.058 0.000 1.082 3 S CB 1.614 64.766 63.200 -0.081 0.000 1.019 3 S HN 0.501 nan 8.310 nan 0.000 0.492 4 V N 4.398 124.312 119.914 -0.000 0.000 2.350 4 V HA 0.313 4.435 4.120 0.002 0.000 0.276 4 V C -2.173 173.943 176.094 0.036 0.000 1.028 4 V CA -1.852 60.462 62.300 0.022 0.000 0.860 4 V CB 0.440 32.291 31.823 0.046 0.000 0.990 4 V HN 0.664 nan 8.190 nan 0.000 0.453 5 P HA 0.064 nan 4.420 nan 0.000 0.269 5 P C 0.541 177.875 177.300 0.058 0.000 1.215 5 P CA -0.190 62.929 63.100 0.032 0.000 0.780 5 P CB 0.307 31.996 31.700 -0.019 0.000 0.898 6 Y N 0.926 121.264 120.300 0.064 0.000 2.151 6 Y HA -0.169 4.383 4.550 0.002 0.000 0.284 6 Y C 2.159 178.091 175.900 0.055 0.000 1.166 6 Y CA 1.829 59.959 58.100 0.051 0.000 1.163 6 Y CB -1.728 36.757 38.460 0.040 0.000 0.974 6 Y HN 0.377 nan 8.280 nan 0.000 0.511 7 G N 0.872 109.311 108.800 -0.603 0.000 2.442 7 G HA2 -0.224 3.737 3.960 0.002 0.000 0.219 7 G HA3 -0.224 3.737 3.960 0.002 0.000 0.219 7 G C 1.608 176.486 174.900 -0.036 0.000 1.141 7 G CA 1.644 46.466 45.100 -0.463 0.000 0.763 7 G HN 0.430 nan 8.290 nan 0.000 0.554 8 V N 0.926 120.877 119.914 0.062 0.000 2.358 8 V HA -0.154 3.968 4.120 0.002 0.000 0.246 8 V C 3.056 179.187 176.094 0.062 0.000 1.047 8 V CA 2.171 64.532 62.300 0.102 0.000 1.035 8 V CB -0.417 31.459 31.823 0.088 0.000 0.658 8 V HN 0.356 nan 8.190 nan 0.000 0.452 9 S N -0.849 114.888 115.700 0.060 0.000 2.387 9 S HA -0.236 4.235 4.470 0.002 0.000 0.226 9 S C 1.984 176.618 174.600 0.056 0.000 1.026 9 S CA 1.410 59.644 58.200 0.057 0.000 0.972 9 S CB -0.284 62.963 63.200 0.078 0.000 0.814 9 S HN 0.656 nan 8.310 nan 0.000 0.477 10 Q N 0.931 120.777 119.800 0.075 0.000 2.170 10 Q HA -0.109 4.232 4.340 0.002 0.000 0.203 10 Q C 1.870 177.891 176.000 0.036 0.000 0.976 10 Q CA 1.410 57.258 55.803 0.074 0.000 0.858 10 Q CB -0.253 28.558 28.738 0.123 0.000 0.907 10 Q HN 0.797 nan 8.270 nan 0.000 0.433 11 I N -3.207 117.377 120.570 0.024 0.000 3.793 11 I HA 0.110 4.282 4.170 0.002 0.000 0.315 11 I C -0.247 175.880 176.117 0.018 0.000 1.275 11 I CA 0.077 61.392 61.300 0.025 0.000 1.214 11 I CB 0.209 38.235 38.000 0.043 0.000 1.018 11 I HN -0.005 nan 8.210 nan 0.000 0.439 12 K N 0.378 120.783 120.400 0.008 0.000 3.251 12 K HA -0.209 4.112 4.320 0.002 0.000 0.282 12 K C 1.166 177.729 176.600 -0.062 0.000 1.201 12 K CA 0.585 56.864 56.287 -0.013 0.000 0.827 12 K CB -1.942 30.559 32.500 0.001 0.000 1.286 12 K HN 0.631 nan 8.250 nan 0.000 0.503 13 A N 0.593 123.352 122.820 -0.102 0.000 1.898 13 A HA -0.052 4.270 4.320 0.002 0.000 0.216 13 A C -0.607 176.646 177.584 -0.553 0.000 1.181 13 A CA 1.219 53.093 52.037 -0.272 0.000 0.620 13 A CB -0.683 18.186 19.000 -0.218 0.000 0.819 13 A HN 0.249 nan 8.150 nan 0.000 0.442 14 P HA -0.138 nan 4.420 nan 0.000 0.220 14 P C 1.526 178.765 177.300 -0.101 0.000 1.144 14 P CA 1.655 64.642 63.100 -0.188 0.000 0.800 14 P CB -0.033 31.666 31.700 -0.003 0.000 0.772 15 A N -0.967 121.798 122.820 -0.091 0.000 1.930 15 A HA -0.114 4.208 4.320 0.002 0.000 0.217 15 A C 2.099 179.685 177.584 0.002 0.000 1.175 15 A CA 1.215 53.238 52.037 -0.023 0.000 0.627 15 A CB -1.391 17.602 19.000 -0.012 0.000 0.815 15 A HN 0.146 nan 8.150 nan 0.000 0.443 16 L N -1.761 119.438 121.223 -0.039 0.000 2.179 16 L HA -0.087 4.254 4.340 0.002 0.000 0.208 16 L C 2.416 179.375 176.870 0.148 0.000 1.096 16 L CA 1.012 55.897 54.840 0.076 0.000 0.779 16 L CB -0.683 41.402 42.059 0.043 0.000 0.922 16 L HN 0.531 nan 8.230 nan 0.000 0.443 17 H N -0.922 118.189 119.070 0.069 0.000 2.352 17 H HA -0.142 4.415 4.556 0.002 0.000 0.299 17 H C 2.425 177.753 175.328 0.001 0.000 1.097 17 H CA 1.246 57.313 56.048 0.033 0.000 1.311 17 H CB 0.137 29.912 29.762 0.021 0.000 1.377 17 H HN 0.243 nan 8.280 nan 0.000 0.504 18 S N 0.528 116.306 115.700 0.131 0.000 2.447 18 S HA -0.139 4.332 4.470 0.002 0.000 0.233 18 S C 1.734 176.339 174.600 0.008 0.000 1.006 18 S CA 0.958 59.191 58.200 0.055 0.000 0.957 18 S CB -0.057 63.170 63.200 0.044 0.000 0.773 18 S HN 0.481 nan 8.310 nan 0.000 0.507 19 Q N -0.166 119.640 119.800 0.010 0.000 2.403 19 Q HA 0.249 4.590 4.340 0.002 0.000 0.203 19 Q C 1.269 177.090 176.000 -0.298 0.000 0.932 19 Q CA 0.351 56.115 55.803 -0.065 0.000 0.945 19 Q CB 0.344 29.133 28.738 0.084 0.000 1.045 19 Q HN 0.603 nan 8.270 nan 0.000 0.511 20 G N 0.134 108.800 108.800 -0.223 0.000 2.141 20 G HA2 -0.252 3.709 3.960 0.002 0.000 0.231 20 G HA3 -0.252 3.709 3.960 0.002 0.000 0.231 20 G C -0.634 174.044 174.900 -0.371 0.000 0.984 20 G CA -0.464 44.453 45.100 -0.305 0.000 0.660 20 G HN 0.270 nan 8.290 nan 0.000 0.525 21 Y N 1.477 121.793 120.300 0.028 0.000 2.491 21 Y HA 0.532 5.083 4.550 0.002 0.000 0.334 21 Y C 1.337 177.299 175.900 0.104 0.000 0.969 21 Y CA -0.210 57.905 58.100 0.026 0.000 1.241 21 Y CB 1.486 39.940 38.460 -0.010 0.000 1.105 21 Y HN 0.254 nan 8.280 nan 0.000 0.503 22 T N -2.080 112.588 114.554 0.190 0.000 3.231 22 T HA 0.398 4.749 4.350 0.002 0.000 0.292 22 T C 1.220 175.984 174.700 0.106 0.000 1.001 22 T CA 0.037 62.229 62.100 0.154 0.000 0.920 22 T CB 0.066 68.933 68.868 -0.001 0.000 1.140 22 T HN 0.870 nan 8.240 nan 0.000 0.525 23 G N 1.163 110.034 108.800 0.119 0.000 2.132 23 G HA2 -0.254 3.708 3.960 0.002 0.000 0.234 23 G HA3 -0.254 3.708 3.960 0.002 0.000 0.234 23 G C 0.151 175.090 174.900 0.065 0.000 0.989 23 G CA -0.001 45.152 45.100 0.087 0.000 0.676 23 G HN 0.755 nan 8.290 nan 0.000 0.522 24 S N -0.099 115.635 115.700 0.056 0.000 2.546 24 S HA 0.366 4.837 4.470 0.002 0.000 0.290 24 S C 1.448 176.075 174.600 0.046 0.000 1.290 24 S CA 1.075 59.299 58.200 0.039 0.000 1.069 24 S CB -0.161 63.052 63.200 0.022 0.000 0.846 24 S HN 0.766 nan 8.310 nan 0.000 0.495 25 N N 0.238 118.967 118.700 0.048 0.000 2.965 25 N HA -0.158 4.583 4.740 0.002 0.000 0.232 25 N C -0.805 174.746 175.510 0.067 0.000 0.913 25 N CA 0.432 53.515 53.050 0.055 0.000 0.981 25 N CB -0.932 37.580 38.487 0.041 0.000 1.077 25 N HN 0.301 nan 8.380 nan 0.000 0.589 26 V N 1.611 121.569 119.914 0.074 0.000 2.439 26 V HA 0.234 4.356 4.120 0.002 0.000 0.282 26 V C 0.369 176.530 176.094 0.112 0.000 1.039 26 V CA -0.076 62.271 62.300 0.078 0.000 0.913 26 V CB 1.641 33.507 31.823 0.071 0.000 0.983 26 V HN 0.032 nan 8.190 nan 0.000 0.460 27 K N 3.933 124.397 120.400 0.107 0.000 2.263 27 K HA 0.624 4.946 4.320 0.002 0.000 0.272 27 K C -1.135 175.537 176.600 0.120 0.000 1.033 27 K CA -0.422 55.957 56.287 0.154 0.000 0.884 27 K CB 1.742 34.257 32.500 0.025 0.000 1.107 27 K HN 0.448 nan 8.250 nan 0.000 0.460 28 V N 2.300 122.334 119.914 0.201 0.000 2.448 28 V HA 0.485 4.607 4.120 0.002 0.000 0.295 28 V C -0.324 175.909 176.094 0.232 0.000 1.025 28 V CA -1.011 61.387 62.300 0.163 0.000 0.859 28 V CB 1.550 33.450 31.823 0.129 0.000 0.988 28 V HN 0.859 nan 8.190 nan 0.000 0.431 29 A N 4.492 127.425 122.820 0.188 0.000 2.276 29 A HA 0.744 5.065 4.320 0.002 0.000 0.316 29 A C -0.495 177.194 177.584 0.174 0.000 1.229 29 A CA -0.464 51.718 52.037 0.242 0.000 0.851 29 A CB 1.133 20.279 19.000 0.243 0.000 1.165 29 A HN 0.683 nan 8.150 nan 0.000 0.513 30 V N 5.242 125.255 119.914 0.165 0.000 2.288 30 V HA 0.165 4.286 4.120 0.002 0.000 0.266 30 V C 0.005 176.163 176.094 0.107 0.000 1.048 30 V CA -0.010 62.356 62.300 0.111 0.000 0.842 30 V CB 0.318 32.191 31.823 0.082 0.000 1.064 30 V HN 0.728 nan 8.190 nan 0.000 0.472 31 I N 5.254 125.887 120.570 0.104 0.000 2.329 31 I HA 0.320 4.492 4.170 0.002 0.000 0.295 31 I C 0.356 176.535 176.117 0.104 0.000 1.109 31 I CA 0.649 62.008 61.300 0.097 0.000 1.297 31 I CB 0.047 38.098 38.000 0.086 0.000 1.433 31 I HN 0.634 nan 8.210 nan 0.000 0.509 32 D N 2.560 123.025 120.400 0.107 0.000 3.831 32 D HA 0.106 4.747 4.640 0.002 0.000 0.327 32 D C 0.560 176.937 176.300 0.130 0.000 1.505 32 D CA -0.112 53.976 54.000 0.145 0.000 0.976 32 D CB 1.214 42.105 40.800 0.152 0.000 1.421 32 D HN 0.289 nan 8.370 nan 0.000 0.624 33 S N -0.106 115.685 115.700 0.152 0.000 2.671 33 S HA 0.483 4.955 4.470 0.002 0.000 0.220 33 S C 0.891 175.528 174.600 0.061 0.000 0.951 33 S CA 0.899 59.167 58.200 0.113 0.000 0.932 33 S CB -0.129 63.154 63.200 0.139 0.000 0.777 33 S HN 0.916 nan 8.310 nan 0.000 0.508 34 G N 0.441 109.266 108.800 0.042 0.000 2.541 34 G HA2 0.058 4.019 3.960 0.002 0.000 0.686 34 G HA3 0.058 4.019 3.960 0.002 0.000 0.686 34 G C -1.188 173.737 174.900 0.042 0.000 1.286 34 G CA -0.637 44.466 45.100 0.004 0.000 0.894 34 G HN 0.543 nan 8.290 nan 0.000 0.575 35 I N 0.008 120.616 120.570 0.064 0.000 2.619 35 I HA 0.306 4.478 4.170 0.002 0.000 0.292 35 I C -1.025 175.156 176.117 0.107 0.000 1.100 35 I CA -0.862 60.483 61.300 0.076 0.000 1.043 35 I CB 2.248 40.295 38.000 0.080 0.000 1.239 35 I HN 0.538 nan 8.210 nan 0.000 0.420 36 D N 3.572 124.016 120.400 0.073 0.000 2.359 36 D HA 0.063 4.704 4.640 0.002 0.000 0.250 36 D C 1.237 177.581 176.300 0.073 0.000 1.264 36 D CA 0.090 54.139 54.000 0.081 0.000 0.911 36 D CB 0.999 41.843 40.800 0.073 0.000 1.056 36 D HN 0.580 nan 8.370 nan 0.000 0.499 37 S N 1.514 117.252 115.700 0.065 0.000 2.515 37 S HA -0.157 4.314 4.470 0.002 0.000 0.231 37 S C 1.663 176.238 174.600 -0.041 0.000 0.987 37 S CA 0.686 58.865 58.200 -0.035 0.000 0.936 37 S CB -0.287 62.783 63.200 -0.217 0.000 0.766 37 S HN 0.368 nan 8.310 nan 0.000 0.528 38 S N 0.205 115.899 115.700 -0.010 0.000 2.603 38 S HA 0.062 4.534 4.470 0.002 0.000 0.220 38 S C 0.565 175.146 174.600 -0.032 0.000 0.967 38 S CA -0.506 57.676 58.200 -0.030 0.000 0.920 38 S CB -0.763 62.417 63.200 -0.033 0.000 0.773 38 S HN 0.649 nan 8.310 nan 0.000 0.529 39 H N 3.046 122.077 119.070 -0.066 0.000 2.848 39 H HA 0.208 4.766 4.556 0.002 0.000 0.317 39 H C -2.011 173.281 175.328 -0.060 0.000 1.046 39 H CA -1.287 54.714 56.048 -0.078 0.000 1.470 39 H CB 1.437 31.140 29.762 -0.098 0.000 1.483 39 H HN 0.088 nan 8.280 nan 0.000 0.548 40 P HA -0.077 nan 4.420 nan 0.000 0.225 40 P C 0.513 177.889 177.300 0.127 0.000 1.148 40 P CA 1.047 64.150 63.100 0.004 0.000 0.779 40 P CB 0.369 32.036 31.700 -0.055 0.000 0.780 41 D N -1.490 119.117 120.400 0.346 0.000 2.368 41 D HA 0.195 4.837 4.640 0.002 0.000 0.218 41 D C -0.074 176.279 176.300 0.087 0.000 1.112 41 D CA 0.170 54.310 54.000 0.234 0.000 0.834 41 D CB 0.007 41.004 40.800 0.330 0.000 0.953 41 D HN 0.065 nan 8.370 nan 0.000 0.505 42 L N 0.156 121.423 121.223 0.075 0.000 2.393 42 L HA 0.490 4.831 4.340 0.002 0.000 0.260 42 L C -0.414 176.446 176.870 -0.017 0.000 1.002 42 L CA -0.965 53.870 54.840 -0.008 0.000 0.818 42 L CB 2.694 44.731 42.059 -0.037 0.000 1.369 42 L HN -0.344 nan 8.230 nan 0.000 0.412 43 K N 2.017 122.391 120.400 -0.044 0.000 2.656 43 K HA 0.499 4.821 4.320 0.002 0.000 0.241 43 K C -1.673 174.868 176.600 -0.097 0.000 0.967 43 K CA -0.452 55.793 56.287 -0.070 0.000 0.946 43 K CB 1.656 34.119 32.500 -0.061 0.000 1.164 43 K HN 0.353 nan 8.250 nan 0.000 0.459 44 V N 3.718 123.551 119.914 -0.134 0.000 2.432 44 V HA 0.234 4.356 4.120 0.002 0.000 0.275 44 V C 1.064 177.006 176.094 -0.253 0.000 1.043 44 V CA -0.041 62.163 62.300 -0.161 0.000 0.925 44 V CB 1.078 32.826 31.823 -0.124 0.000 0.985 44 V HN 0.943 nan 8.190 nan 0.000 0.466 45 A N 3.684 126.306 122.820 -0.331 0.000 2.081 45 A HA 0.639 4.961 4.320 0.002 0.000 0.214 45 A C 1.093 178.418 177.584 -0.432 0.000 1.158 45 A CA 0.997 52.787 52.037 -0.412 0.000 0.724 45 A CB -0.016 18.689 19.000 -0.491 0.000 0.826 45 A HN 1.231 nan 8.150 nan 0.000 0.463 46 G N -3.498 105.071 108.800 -0.385 0.000 2.348 46 G HA2 0.599 4.560 3.960 0.002 0.000 0.296 46 G HA3 0.599 4.560 3.960 0.002 0.000 0.296 46 G C -0.264 174.881 174.900 0.408 0.000 1.258 46 G CA 0.099 45.252 45.100 0.087 0.000 0.868 46 G HN 1.681 nan 8.290 nan 0.000 0.488 47 G N -2.056 107.047 108.800 0.505 0.000 2.369 47 G HA2 0.715 4.677 3.960 0.002 0.000 0.293 47 G HA3 0.715 4.677 3.960 0.002 0.000 0.293 47 G C -0.847 173.833 174.900 -0.367 0.000 1.301 47 G CA 1.000 46.130 45.100 0.051 0.000 0.913 47 G HN 2.534 nan 8.290 nan 0.000 0.540 48 A N -1.237 121.123 122.820 -0.765 0.000 2.597 48 A HA 0.955 5.277 4.320 0.002 0.000 0.292 48 A C -0.570 176.484 177.584 -0.885 0.000 1.057 48 A CA 0.546 52.067 52.037 -0.859 0.000 0.674 48 A CB 1.306 19.575 19.000 -1.219 0.000 1.278 48 A HN 2.190 nan 8.150 nan 0.000 0.416 49 S N -0.325 114.825 115.700 -0.916 0.000 2.473 49 S HA 0.743 5.214 4.470 0.002 0.000 0.307 49 S C -0.836 173.138 174.600 -1.044 0.000 1.094 49 S CA -0.378 57.361 58.200 -0.768 0.000 1.070 49 S CB 0.282 63.174 63.200 -0.512 0.000 1.019 49 S HN 0.653 nan 8.310 nan 0.000 0.480 50 F N 2.798 122.578 119.950 -0.284 0.000 2.682 50 F HA 0.333 4.861 4.527 0.002 0.000 0.308 50 F C 0.281 175.765 175.800 -0.526 0.000 1.093 50 F CA -0.260 57.571 58.000 -0.281 0.000 1.244 50 F CB 0.680 39.601 39.000 -0.133 0.000 1.052 50 F HN 0.292 nan 8.300 nan 0.000 0.573 51 V N 2.815 122.431 119.914 -0.496 0.000 2.408 51 V HA 0.102 4.223 4.120 0.002 0.000 0.267 51 V C -1.373 174.305 176.094 -0.693 0.000 1.047 51 V CA -1.222 60.550 62.300 -0.880 0.000 0.937 51 V CB 1.048 32.575 31.823 -0.494 0.000 0.999 51 V HN -0.023 nan 8.190 nan 0.000 0.472 52 P HA -0.156 nan 4.420 nan 0.000 0.217 52 P C 1.487 178.626 177.300 -0.268 0.000 1.151 52 P CA 1.675 64.534 63.100 -0.401 0.000 0.849 52 P CB 0.180 31.701 31.700 -0.298 0.000 0.787 53 S N -2.264 113.280 115.700 -0.260 0.000 2.548 53 S HA 0.091 4.563 4.470 0.002 0.000 0.215 53 S C 0.499 175.013 174.600 -0.143 0.000 0.976 53 S CA 0.119 58.229 58.200 -0.150 0.000 0.908 53 S CB -0.341 62.810 63.200 -0.082 0.000 0.781 53 S HN 0.201 nan 8.310 nan 0.000 0.519 54 E N 1.821 121.905 120.200 -0.194 0.000 2.675 54 E HA 0.182 4.534 4.350 0.002 0.000 0.236 54 E C -0.015 176.456 176.600 -0.215 0.000 1.059 54 E CA -0.162 56.139 56.400 -0.164 0.000 0.775 54 E CB 1.113 30.733 29.700 -0.133 0.000 1.356 54 E HN 0.437 nan 8.360 nan 0.000 0.403 55 T N -0.951 113.486 114.554 -0.195 0.000 3.118 55 T HA -0.033 4.319 4.350 0.002 0.000 0.260 55 T C 0.773 175.326 174.700 -0.246 0.000 1.139 55 T CA 0.059 62.024 62.100 -0.226 0.000 1.085 55 T CB -0.002 68.761 68.868 -0.174 0.000 0.934 55 T HN 0.048 nan 8.240 nan 0.000 0.518 56 N N 2.506 121.078 118.700 -0.215 0.000 2.457 56 N HA 0.292 5.033 4.740 0.002 0.000 0.250 56 N C -1.917 173.393 175.510 -0.333 0.000 0.982 56 N CA -2.594 50.313 53.050 -0.238 0.000 0.941 56 N CB 2.177 40.598 38.487 -0.111 0.000 1.120 56 N HN -0.005 nan 8.380 nan 0.000 0.505 57 P HA -0.001 nan 4.420 nan 0.000 0.229 57 P C 0.213 177.228 177.300 -0.474 0.000 1.160 57 P CA 0.771 63.499 63.100 -0.620 0.000 0.777 57 P CB 0.015 31.193 31.700 -0.870 0.000 0.814 58 F N -0.015 119.892 119.950 -0.072 0.000 2.663 58 F HA 0.349 4.878 4.527 0.003 0.000 0.299 58 F C 1.065 176.843 175.800 -0.038 0.000 1.143 58 F CA -0.381 57.589 58.000 -0.050 0.000 1.387 58 F CB -0.514 38.457 39.000 -0.049 0.000 1.019 58 F HN -0.054 nan 8.300 nan 0.000 0.523 59 Q N 1.096 120.924 119.800 0.047 0.000 2.303 59 Q HA 0.203 4.545 4.340 0.002 0.000 0.267 59 Q C -1.537 174.470 176.000 0.012 0.000 1.011 59 Q CA -0.469 55.352 55.803 0.030 0.000 0.740 59 Q CB 1.236 29.974 28.738 -0.000 0.000 1.250 59 Q HN 0.020 nan 8.270 nan 0.000 0.458 60 D N 2.904 123.325 120.400 0.035 0.000 2.473 60 D HA 0.175 4.816 4.640 0.002 0.000 0.226 60 D C 0.037 176.364 176.300 0.044 0.000 1.089 60 D CA -0.247 53.778 54.000 0.042 0.000 0.883 60 D CB 0.767 41.601 40.800 0.057 0.000 1.029 60 D HN 0.499 nan 8.370 nan 0.000 0.517 61 N N 2.887 121.609 118.700 0.036 0.000 2.461 61 N HA -0.080 4.661 4.740 0.002 0.000 0.188 61 N C 1.019 176.560 175.510 0.052 0.000 1.134 61 N CA 0.136 53.207 53.050 0.036 0.000 0.878 61 N CB 0.274 38.774 38.487 0.022 0.000 0.972 61 N HN 0.541 nan 8.380 nan 0.000 0.456 62 N N 0.380 119.124 118.700 0.073 0.000 2.511 62 N HA -0.100 4.642 4.740 0.002 0.000 0.190 62 N C 0.509 176.101 175.510 0.136 0.000 1.037 62 N CA 1.658 54.765 53.050 0.094 0.000 0.895 62 N CB 0.487 39.037 38.487 0.104 0.000 1.149 62 N HN 0.129 nan 8.380 nan 0.000 0.437 63 S N -1.924 113.869 115.700 0.155 0.000 1.473 63 S HA -0.168 4.304 4.470 0.002 0.000 0.249 63 S C 1.106 175.844 174.600 0.229 0.000 0.915 63 S CA 0.548 58.850 58.200 0.170 0.000 1.122 63 S CB -2.138 61.183 63.200 0.202 0.000 1.303 63 S HN 0.565 nan 8.310 nan 0.000 0.516 64 H N 1.888 121.064 119.070 0.176 0.000 2.290 64 H HA -0.043 4.515 4.556 0.002 0.000 0.298 64 H C 2.326 177.741 175.328 0.145 0.000 1.087 64 H CA 2.477 58.639 56.048 0.190 0.000 1.291 64 H CB -0.858 28.980 29.762 0.125 0.000 1.369 64 H HN 0.647 nan 8.280 nan 0.000 0.492 65 G N -0.742 108.138 108.800 0.134 0.000 2.422 65 G HA2 -0.244 3.717 3.960 0.002 0.000 0.218 65 G HA3 -0.244 3.717 3.960 0.002 0.000 0.218 65 G C 1.745 176.648 174.900 0.006 0.000 1.146 65 G CA 1.280 46.410 45.100 0.051 0.000 0.769 65 G HN 0.413 nan 8.290 nan 0.000 0.547 66 T N -0.417 114.146 114.554 0.015 0.000 2.821 66 T HA -0.079 4.272 4.350 0.002 0.000 0.267 66 T C 2.002 176.641 174.700 -0.101 0.000 1.046 66 T CA 1.103 63.178 62.100 -0.043 0.000 1.139 66 T CB -0.338 68.509 68.868 -0.034 0.000 0.871 66 T HN 0.389 nan 8.240 nan 0.000 0.454 67 H N 0.716 119.687 119.070 -0.165 0.000 2.326 67 H HA -0.017 4.541 4.556 0.002 0.000 0.301 67 H C 2.269 177.488 175.328 -0.182 0.000 1.081 67 H CA 1.390 57.308 56.048 -0.216 0.000 1.334 67 H CB -0.250 29.345 29.762 -0.279 0.000 1.385 67 H HN 0.144 nan 8.280 nan 0.000 0.504 68 V N 1.243 121.129 119.914 -0.047 0.000 2.343 68 V HA -0.254 3.868 4.120 0.002 0.000 0.247 68 V C 2.991 179.025 176.094 -0.101 0.000 1.051 68 V CA 1.561 63.808 62.300 -0.088 0.000 1.036 68 V CB -1.109 30.628 31.823 -0.144 0.000 0.654 68 V HN 0.545 nan 8.190 nan 0.000 0.451 69 A N 0.443 123.210 122.820 -0.088 0.000 1.930 69 A HA -0.058 4.263 4.320 0.002 0.000 0.217 69 A C 2.391 179.904 177.584 -0.118 0.000 1.175 69 A CA 1.764 53.757 52.037 -0.073 0.000 0.627 69 A CB -1.065 17.907 19.000 -0.047 0.000 0.815 69 A HN 0.534 nan 8.150 nan 0.000 0.443 70 G N -1.352 107.338 108.800 -0.184 0.000 2.422 70 G HA2 -0.094 3.867 3.960 0.002 0.000 0.218 70 G HA3 -0.094 3.867 3.960 0.002 0.000 0.218 70 G C 1.497 176.274 174.900 -0.205 0.000 1.140 70 G CA 1.542 46.513 45.100 -0.214 0.000 0.775 70 G HN 0.425 nan 8.290 nan 0.000 0.545 71 T N 0.680 115.089 114.554 -0.241 0.000 2.857 71 T HA -0.060 4.292 4.350 0.002 0.000 0.266 71 T C 2.602 177.174 174.700 -0.214 0.000 1.048 71 T CA 1.141 63.073 62.100 -0.280 0.000 1.139 71 T CB -0.078 68.565 68.868 -0.375 0.000 0.874 71 T HN 0.093 nan 8.240 nan 0.000 0.455 72 V N 0.930 120.757 119.914 -0.145 0.000 2.283 72 V HA 0.112 4.233 4.120 0.002 0.000 0.243 72 V C 1.893 177.960 176.094 -0.045 0.000 1.039 72 V CA 1.567 63.822 62.300 -0.075 0.000 1.016 72 V CB -0.546 31.259 31.823 -0.032 0.000 0.650 72 V HN 0.498 nan 8.190 nan 0.000 0.449 73 A N -0.776 122.011 122.820 -0.054 0.000 2.663 73 A HA 0.738 5.059 4.320 0.002 0.000 0.273 73 A C 0.480 178.030 177.584 -0.057 0.000 0.932 73 A CA 0.268 52.281 52.037 -0.041 0.000 1.055 73 A CB -0.205 18.784 19.000 -0.017 0.000 1.206 73 A HN 0.467 nan 8.150 nan 0.000 0.485 74 A N 0.623 123.399 122.820 -0.073 0.000 2.520 74 A HA 0.511 4.833 4.320 0.002 0.000 0.245 74 A C 0.497 178.052 177.584 -0.049 0.000 1.072 74 A CA 0.020 52.019 52.037 -0.063 0.000 0.761 74 A CB -0.168 18.794 19.000 -0.062 0.000 1.004 74 A HN 0.650 nan 8.150 nan 0.000 0.499 75 L N 1.293 122.497 121.223 -0.031 0.000 2.499 75 L HA 0.043 4.385 4.340 0.002 0.000 0.281 75 L C 0.438 177.279 176.870 -0.048 0.000 1.234 75 L CA -0.016 54.801 54.840 -0.037 0.000 0.839 75 L CB 0.211 42.260 42.059 -0.017 0.000 1.104 75 L HN 0.735 nan 8.230 nan 0.000 0.500 76 D N 1.751 122.109 120.400 -0.070 0.000 2.456 76 D HA 0.239 4.880 4.640 0.002 0.000 0.219 76 D C -0.501 175.768 176.300 -0.050 0.000 1.126 76 D CA -0.318 53.635 54.000 -0.078 0.000 0.890 76 D CB 0.257 40.983 40.800 -0.124 0.000 1.025 76 D HN 0.584 nan 8.370 nan 0.000 0.511 77 N N -0.125 118.555 118.700 -0.034 0.000 3.600 77 N HA 0.256 4.998 4.740 0.002 0.000 0.348 77 N C -0.205 175.293 175.510 -0.020 0.000 1.649 77 N CA -0.573 52.463 53.050 -0.022 0.000 0.710 77 N CB -0.041 38.440 38.487 -0.010 0.000 2.380 77 N HN -0.026 nan 8.380 nan 0.000 0.631 78 S N -1.245 114.447 115.700 -0.014 0.000 2.575 78 S HA 0.446 4.918 4.470 0.002 0.000 0.237 78 S C 0.415 175.005 174.600 -0.017 0.000 0.975 78 S CA -0.666 57.524 58.200 -0.017 0.000 0.960 78 S CB -1.304 61.888 63.200 -0.014 0.000 0.822 78 S HN 0.607 nan 8.310 nan 0.000 0.472 79 I N -3.846 116.718 120.570 -0.010 0.000 2.934 79 I HA 0.864 5.035 4.170 0.002 0.000 0.306 79 I C 0.674 176.772 176.117 -0.031 0.000 1.110 79 I CA -0.595 60.701 61.300 -0.006 0.000 1.019 79 I CB 1.252 39.281 38.000 0.048 0.000 1.227 79 I HN 0.275 nan 8.210 nan 0.000 0.434 80 G N 2.729 111.438 108.800 -0.152 0.000 2.596 80 G HA2 -0.175 3.786 3.960 0.002 0.000 0.295 80 G HA3 -0.175 3.786 3.960 0.002 0.000 0.295 80 G C 0.039 174.716 174.900 -0.371 0.000 1.240 80 G CA 0.878 45.682 45.100 -0.493 0.000 0.985 80 G HN 1.758 nan 8.290 nan 0.000 0.555 81 V N -2.047 117.751 119.914 -0.194 0.000 3.267 81 V HA 0.896 5.018 4.120 0.002 0.000 0.317 81 V C 0.217 176.281 176.094 -0.050 0.000 1.131 81 V CA -0.345 61.889 62.300 -0.110 0.000 1.031 81 V CB 1.654 33.435 31.823 -0.071 0.000 1.159 81 V HN 1.632 nan 8.190 nan 0.000 0.454 82 L N 1.313 122.511 121.223 -0.042 0.000 2.346 82 L HA 0.946 5.287 4.340 0.002 0.000 0.276 82 L C 0.399 177.253 176.870 -0.027 0.000 1.006 82 L CA 0.360 55.180 54.840 -0.032 0.000 0.817 82 L CB 1.291 43.344 42.059 -0.010 0.000 1.272 82 L HN 1.083 nan 8.230 nan 0.000 0.421 83 G N 2.694 111.470 108.800 -0.039 0.000 2.535 83 G HA2 0.438 4.400 3.960 0.002 0.000 0.303 83 G HA3 0.438 4.400 3.960 0.002 0.000 0.303 83 G C 0.521 175.449 174.900 0.046 0.000 1.237 83 G CA -0.220 44.859 45.100 -0.036 0.000 0.986 83 G HN 0.558 nan 8.290 nan 0.000 0.494 84 V N 0.354 120.291 119.914 0.040 0.000 2.379 84 V HA 0.157 4.279 4.120 0.002 0.000 0.245 84 V C 1.771 178.012 176.094 0.246 0.000 1.044 84 V CA 2.018 64.396 62.300 0.131 0.000 1.036 84 V CB -0.162 31.690 31.823 0.049 0.000 0.664 84 V HN 0.815 nan 8.190 nan 0.000 0.453 85 A N 0.486 123.380 122.820 0.123 0.000 2.842 85 A HA 0.540 4.862 4.320 0.002 0.000 0.339 85 A C -1.500 176.094 177.584 0.017 0.000 1.177 85 A CA -1.007 51.096 52.037 0.111 0.000 0.797 85 A CB 0.513 19.566 19.000 0.088 0.000 1.094 85 A HN 0.268 nan 8.150 nan 0.000 0.474 86 P HA -0.076 nan 4.420 nan 0.000 0.225 86 P C 0.890 178.155 177.300 -0.059 0.000 1.148 86 P CA 1.164 64.210 63.100 -0.090 0.000 0.779 86 P CB 0.389 31.983 31.700 -0.176 0.000 0.780 87 S N -0.927 114.750 115.700 -0.038 0.000 2.540 87 S HA 0.331 4.803 4.470 0.002 0.000 0.218 87 S C 1.087 175.693 174.600 0.010 0.000 0.977 87 S CA -0.331 57.858 58.200 -0.018 0.000 0.918 87 S CB -0.165 63.025 63.200 -0.017 0.000 0.806 87 S HN 0.215 nan 8.310 nan 0.000 0.496 88 A N 1.735 124.569 122.820 0.024 0.000 2.483 88 A HA 0.432 4.753 4.320 0.002 0.000 0.238 88 A C 0.377 177.993 177.584 0.053 0.000 1.070 88 A CA -0.076 51.992 52.037 0.052 0.000 0.770 88 A CB 0.173 19.211 19.000 0.062 0.000 1.008 88 A HN 0.264 nan 8.150 nan 0.000 0.497 89 S N 1.010 116.768 115.700 0.096 0.000 2.439 89 S HA 0.386 4.858 4.470 0.002 0.000 0.282 89 S C -0.367 174.320 174.600 0.145 0.000 1.170 89 S CA -0.287 57.968 58.200 0.090 0.000 1.054 89 S CB 0.290 63.605 63.200 0.193 0.000 0.956 89 S HN 0.524 nan 8.310 nan 0.000 0.490 90 L N 4.524 125.762 121.223 0.025 0.000 2.289 90 L HA 0.499 4.840 4.340 0.002 0.000 0.285 90 L C -1.306 175.567 176.870 0.005 0.000 1.049 90 L CA -0.181 54.706 54.840 0.079 0.000 0.804 90 L CB 0.337 42.408 42.059 0.019 0.000 1.195 90 L HN 0.546 nan 8.230 nan 0.000 0.428 91 Y N 2.933 123.322 120.300 0.148 0.000 2.376 91 Y HA 0.681 5.232 4.550 0.002 0.000 0.340 91 Y C 0.217 176.205 175.900 0.148 0.000 0.965 91 Y CA -0.955 57.271 58.100 0.211 0.000 1.078 91 Y CB 1.871 40.530 38.460 0.332 0.000 1.193 91 Y HN 0.640 nan 8.280 nan 0.000 0.452 92 A N 3.176 126.130 122.820 0.224 0.000 2.252 92 A HA 0.662 4.983 4.320 0.002 0.000 0.309 92 A C -1.077 176.467 177.584 -0.067 0.000 1.285 92 A CA -0.564 51.525 52.037 0.087 0.000 0.900 92 A CB -0.052 18.998 19.000 0.083 0.000 1.157 92 A HN 0.527 nan 8.150 nan 0.000 0.536 93 V N 3.873 123.763 119.914 -0.040 0.000 2.284 93 V HA 0.248 4.369 4.120 0.002 0.000 0.274 93 V C 0.303 176.384 176.094 -0.023 0.000 1.023 93 V CA -0.639 61.593 62.300 -0.113 0.000 0.808 93 V CB 0.793 32.617 31.823 0.001 0.000 1.035 93 V HN 0.885 nan 8.190 nan 0.000 0.445 94 K N 3.512 123.853 120.400 -0.098 0.000 2.310 94 K HA 0.352 4.674 4.320 0.002 0.000 0.290 94 K C 0.616 177.248 176.600 0.053 0.000 1.077 94 K CA -0.061 56.198 56.287 -0.047 0.000 0.922 94 K CB 1.102 33.510 32.500 -0.153 0.000 1.057 94 K HN 0.646 nan 8.250 nan 0.000 0.479 95 V N 2.627 122.621 119.914 0.134 0.000 3.451 95 V HA 0.306 4.427 4.120 0.002 0.000 0.288 95 V C -0.194 176.097 176.094 0.328 0.000 1.502 95 V CA -0.378 62.072 62.300 0.251 0.000 1.026 95 V CB -0.123 31.834 31.823 0.222 0.000 0.840 95 V HN 0.467 nan 8.190 nan 0.000 0.437 96 L N 1.205 122.557 121.223 0.216 0.000 2.342 96 L HA 0.924 5.265 4.340 0.002 0.000 0.271 96 L C 0.869 177.842 176.870 0.172 0.000 1.008 96 L CA -0.215 54.757 54.840 0.220 0.000 0.818 96 L CB 1.621 43.764 42.059 0.139 0.000 1.296 96 L HN 0.204 nan 8.230 nan 0.000 0.427 97 G N 0.157 109.076 108.800 0.197 0.000 2.543 97 G HA2 0.445 4.407 3.960 0.002 0.000 0.267 97 G HA3 0.445 4.407 3.960 0.002 0.000 0.267 97 G C 0.874 175.822 174.900 0.080 0.000 1.406 97 G CA 0.167 45.342 45.100 0.124 0.000 1.048 97 G HN 0.747 nan 8.290 nan 0.000 0.548 98 A N -0.271 122.584 122.820 0.058 0.000 2.019 98 A HA -0.022 4.300 4.320 0.002 0.000 0.219 98 A C 1.806 179.415 177.584 0.041 0.000 1.164 98 A CA 2.206 54.269 52.037 0.044 0.000 0.644 98 A CB -0.407 18.612 19.000 0.031 0.000 0.805 98 A HN 0.588 nan 8.150 nan 0.000 0.449 99 D N -1.959 118.468 120.400 0.045 0.000 2.340 99 D HA 0.236 4.878 4.640 0.002 0.000 0.220 99 D C 1.182 177.487 176.300 0.008 0.000 1.039 99 D CA 0.854 54.869 54.000 0.025 0.000 0.866 99 D CB -0.684 40.132 40.800 0.025 0.000 0.913 99 D HN 0.746 nan 8.370 nan 0.000 0.523 100 G N 0.215 109.028 108.800 0.021 0.000 2.162 100 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 100 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 100 G C 0.308 175.200 174.900 -0.013 0.000 0.976 100 G CA 0.602 45.692 45.100 -0.016 0.000 0.655 100 G HN 0.855 nan 8.290 nan 0.000 0.533 101 S N -0.996 114.722 115.700 0.029 0.000 2.607 101 S HA 0.951 5.423 4.470 0.002 0.000 0.303 101 S C 0.101 174.747 174.600 0.076 0.000 1.086 101 S CA 0.180 58.393 58.200 0.022 0.000 0.995 101 S CB 2.845 66.038 63.200 -0.012 0.000 1.084 101 S HN 1.812 nan 8.310 nan 0.000 0.507 102 G N 0.177 108.975 108.800 -0.003 0.000 2.684 102 G HA2 0.574 4.535 3.960 0.002 0.000 0.290 102 G HA3 0.574 4.535 3.960 0.002 0.000 0.290 102 G C -1.836 172.796 174.900 -0.447 0.000 1.425 102 G CA -0.791 44.253 45.100 -0.094 0.000 0.822 102 G HN 0.567 nan 8.290 nan 0.000 0.482 103 Q N -0.359 118.765 119.800 -1.127 0.000 2.222 103 Q HA 0.313 4.654 4.340 0.002 0.000 0.252 103 Q C 0.428 176.231 176.000 -0.329 0.000 0.926 103 Q CA -0.874 54.429 55.803 -0.833 0.000 0.899 103 Q CB 1.480 29.462 28.738 -1.260 0.000 1.250 103 Q HN 0.581 nan 8.270 nan 0.000 0.441 104 Y N 1.313 121.439 120.300 -0.289 0.000 2.151 104 Y HA -0.314 4.237 4.550 0.002 0.000 0.284 104 Y C 2.422 178.279 175.900 -0.072 0.000 1.166 104 Y CA 1.974 59.995 58.100 -0.132 0.000 1.163 104 Y CB -0.609 37.792 38.460 -0.098 0.000 0.974 104 Y HN 0.712 nan 8.280 nan 0.000 0.511 105 S N -1.161 114.572 115.700 0.056 0.000 2.365 105 S HA -0.252 4.220 4.470 0.002 0.000 0.225 105 S C 1.839 176.551 174.600 0.187 0.000 1.039 105 S CA 1.475 59.736 58.200 0.102 0.000 1.033 105 S CB -1.180 62.101 63.200 0.135 0.000 0.887 105 S HN 0.483 nan 8.310 nan 0.000 0.447 106 W N 1.903 123.221 121.300 0.031 0.000 2.338 106 W HA 0.130 4.790 4.660 0.001 0.000 0.304 106 W C 2.329 178.815 176.519 -0.055 0.000 1.212 106 W CA -0.447 56.917 57.345 0.032 0.000 1.264 106 W CB -1.353 28.153 29.460 0.077 0.000 1.142 106 W HN 0.329 nan 8.180 nan 0.000 0.512 107 I N -0.369 120.273 120.570 0.120 0.000 2.252 107 I HA -0.281 3.890 4.170 0.002 0.000 0.245 107 I C 2.237 178.297 176.117 -0.096 0.000 1.102 107 I CA 1.329 62.614 61.300 -0.025 0.000 1.385 107 I CB -0.663 37.236 38.000 -0.169 0.000 1.064 107 I HN -0.167 nan 8.210 nan 0.000 0.414 108 I N 0.839 121.349 120.570 -0.101 0.000 2.315 108 I HA -0.250 3.921 4.170 0.002 0.000 0.248 108 I C 2.092 178.130 176.117 -0.131 0.000 1.117 108 I CA 1.129 62.371 61.300 -0.096 0.000 1.404 108 I CB -0.469 37.498 38.000 -0.055 0.000 1.071 108 I HN 0.263 nan 8.210 nan 0.000 0.419 109 N N 1.105 119.699 118.700 -0.177 0.000 2.223 109 N HA -0.109 4.632 4.740 0.002 0.000 0.185 109 N C 1.879 176.932 175.510 -0.762 0.000 1.016 109 N CA 1.470 54.294 53.050 -0.377 0.000 0.863 109 N CB -0.603 37.668 38.487 -0.360 0.000 0.983 109 N HN 0.413 nan 8.380 nan 0.000 0.429 110 G N 0.679 109.091 108.800 -0.646 0.000 2.403 110 G HA2 -0.097 3.865 3.960 0.002 0.000 0.216 110 G HA3 -0.097 3.865 3.960 0.002 0.000 0.216 110 G C 1.623 176.463 174.900 -0.100 0.000 1.154 110 G CA 0.201 45.015 45.100 -0.476 0.000 0.784 110 G HN 0.253 nan 8.290 nan 0.000 0.538 111 I N 0.489 121.012 120.570 -0.078 0.000 2.252 111 I HA -0.108 4.063 4.170 0.002 0.000 0.245 111 I C 2.724 178.844 176.117 0.005 0.000 1.102 111 I CA 0.875 62.172 61.300 -0.006 0.000 1.385 111 I CB -0.137 37.847 38.000 -0.026 0.000 1.064 111 I HN 0.084 nan 8.210 nan 0.000 0.414 112 E N 0.155 120.331 120.200 -0.040 0.000 2.058 112 E HA -0.292 4.059 4.350 0.002 0.000 0.194 112 E C 1.831 178.451 176.600 0.033 0.000 0.997 112 E CA 1.682 58.069 56.400 -0.022 0.000 0.801 112 E CB -0.431 29.242 29.700 -0.045 0.000 0.746 112 E HN 0.620 nan 8.360 nan 0.000 0.450 113 W N 1.540 122.760 121.300 -0.134 0.000 2.335 113 W HA -0.226 4.435 4.660 0.002 0.000 0.311 113 W C 2.453 178.965 176.519 -0.012 0.000 1.213 113 W CA 2.565 59.899 57.345 -0.018 0.000 1.274 113 W CB -0.348 29.170 29.460 0.097 0.000 1.148 113 W HN 0.071 nan 8.180 nan 0.000 0.498 114 A N 0.349 123.349 122.820 0.301 0.000 1.940 114 A HA -0.214 4.107 4.320 0.002 0.000 0.219 114 A C 1.965 179.490 177.584 -0.098 0.000 1.176 114 A CA 2.123 54.231 52.037 0.118 0.000 0.631 114 A CB -0.999 18.115 19.000 0.190 0.000 0.814 114 A HN 0.445 nan 8.150 nan 0.000 0.446 115 I N -0.490 120.038 120.570 -0.070 0.000 2.202 115 I HA -0.222 3.949 4.170 0.002 0.000 0.242 115 I C 2.957 178.986 176.117 -0.147 0.000 1.091 115 I CA 1.015 62.262 61.300 -0.089 0.000 1.368 115 I CB -0.421 37.546 38.000 -0.056 0.000 1.058 115 I HN 0.330 nan 8.210 nan 0.000 0.410 116 A N 0.485 123.198 122.820 -0.179 0.000 1.978 116 A HA -0.178 4.143 4.320 0.002 0.000 0.220 116 A C 1.851 179.251 177.584 -0.308 0.000 1.170 116 A CA 1.624 53.534 52.037 -0.212 0.000 0.636 116 A CB -0.661 18.222 19.000 -0.194 0.000 0.810 116 A HN 0.493 nan 8.150 nan 0.000 0.448 117 N N 0.114 118.522 118.700 -0.487 0.000 2.268 117 N HA 0.014 4.756 4.740 0.002 0.000 0.204 117 N C -0.867 174.407 175.510 -0.393 0.000 1.124 117 N CA 0.349 53.066 53.050 -0.555 0.000 0.838 117 N CB -0.160 37.695 38.487 -1.053 0.000 0.994 117 N HN 0.609 nan 8.380 nan 0.000 0.489 118 N N 0.684 119.223 118.700 -0.268 0.000 2.727 118 N HA -0.146 4.596 4.740 0.002 0.000 0.251 118 N C -0.694 174.707 175.510 -0.182 0.000 1.040 118 N CA 0.299 53.241 53.050 -0.179 0.000 0.712 118 N CB -0.619 37.789 38.487 -0.131 0.000 0.912 118 N HN 0.180 nan 8.380 nan 0.000 0.545 119 M N 0.539 120.028 119.600 -0.185 0.000 2.217 119 M HA 0.099 4.580 4.480 0.002 0.000 0.354 119 M C 1.258 177.525 176.300 -0.056 0.000 1.225 119 M CA 0.285 55.501 55.300 -0.140 0.000 1.137 119 M CB 0.562 33.110 32.600 -0.087 0.000 1.576 119 M HN 0.151 nan 8.290 nan 0.000 0.461 120 D N 1.365 121.753 120.400 -0.020 0.000 2.183 120 D HA 0.068 4.710 4.640 0.002 0.000 0.205 120 D C 0.093 176.412 176.300 0.032 0.000 0.962 120 D CA 1.120 55.128 54.000 0.013 0.000 0.849 120 D CB 0.707 41.526 40.800 0.032 0.000 0.978 120 D HN 0.292 nan 8.370 nan 0.000 0.488 121 V N 1.316 121.255 119.914 0.041 0.000 2.841 121 V HA 0.404 4.526 4.120 0.002 0.000 0.310 121 V C -0.352 175.780 176.094 0.064 0.000 1.090 121 V CA -0.740 61.593 62.300 0.056 0.000 0.930 121 V CB 2.936 34.799 31.823 0.067 0.000 1.014 121 V HN -0.115 nan 8.190 nan 0.000 0.425 122 I N 3.205 123.814 120.570 0.064 0.000 2.465 122 I HA 0.461 4.632 4.170 0.002 0.000 0.291 122 I C -0.598 175.563 176.117 0.073 0.000 1.014 122 I CA -0.457 60.888 61.300 0.075 0.000 1.093 122 I CB 2.096 40.136 38.000 0.066 0.000 1.267 122 I HN 0.703 nan 8.210 nan 0.000 0.431 123 N N 6.817 125.564 118.700 0.079 0.000 2.407 123 N HA 0.534 5.276 4.740 0.002 0.000 0.277 123 N C -1.304 174.251 175.510 0.075 0.000 0.995 123 N CA -0.455 52.638 53.050 0.072 0.000 0.903 123 N CB 1.213 39.739 38.487 0.064 0.000 1.218 123 N HN 0.492 nan 8.380 nan 0.000 0.487 124 M N 2.453 122.097 119.600 0.073 0.000 2.065 124 M HA 0.234 4.715 4.480 0.002 0.000 0.332 124 M C -0.469 175.886 176.300 0.091 0.000 0.988 124 M CA -0.407 54.939 55.300 0.077 0.000 0.944 124 M CB 1.310 33.945 32.600 0.058 0.000 1.357 124 M HN 0.425 nan 8.290 nan 0.000 0.388 125 S N 4.574 120.348 115.700 0.123 0.000 3.812 125 S HA 0.444 4.916 4.470 0.002 0.000 0.195 125 S C -0.476 174.250 174.600 0.210 0.000 1.460 125 S CA -0.505 57.796 58.200 0.169 0.000 1.052 125 S CB -0.849 62.458 63.200 0.178 0.000 1.385 125 S HN 0.565 nan 8.310 nan 0.000 0.490 126 L N -2.435 118.859 121.223 0.119 0.000 2.765 126 L HA 1.075 5.416 4.340 0.002 0.000 0.263 126 L C -0.491 176.415 176.870 0.059 0.000 1.068 126 L CA -0.764 54.123 54.840 0.079 0.000 0.903 126 L CB 0.859 42.960 42.059 0.070 0.000 1.512 126 L HN 0.160 nan 8.230 nan 0.000 0.404 127 G N -1.808 107.030 108.800 0.062 0.000 2.358 127 G HA2 0.615 4.576 3.960 0.002 0.000 0.301 127 G HA3 0.615 4.576 3.960 0.002 0.000 0.301 127 G C -1.239 173.735 174.900 0.124 0.000 1.539 127 G CA -0.032 45.123 45.100 0.091 0.000 0.893 127 G HN 1.259 nan 8.290 nan 0.000 0.636 128 G N -0.571 108.351 108.800 0.204 0.000 2.730 128 G HA2 0.843 4.804 3.960 0.002 0.000 0.289 128 G HA3 0.843 4.804 3.960 0.002 0.000 0.289 128 G C -1.496 173.511 174.900 0.178 0.000 1.341 128 G CA -0.800 44.401 45.100 0.169 0.000 0.932 128 G HN 0.508 nan 8.290 nan 0.000 0.481 129 P HA 0.090 nan 4.420 nan 0.000 0.229 129 P C 0.384 177.798 177.300 0.190 0.000 1.160 129 P CA 0.495 63.666 63.100 0.118 0.000 0.777 129 P CB 0.526 32.250 31.700 0.040 0.000 0.814 130 S N -0.882 114.859 115.700 0.068 0.000 2.566 130 S HA 0.674 5.145 4.470 0.002 0.000 0.298 130 S C 0.295 174.651 174.600 -0.406 0.000 1.083 130 S CA -0.567 57.536 58.200 -0.163 0.000 0.978 130 S CB 2.184 65.266 63.200 -0.197 0.000 1.073 130 S HN 0.141 nan 8.310 nan 0.000 0.491 131 G N 0.783 109.099 108.800 -0.807 0.000 2.887 131 G HA2 0.798 4.760 3.960 0.002 0.000 0.277 131 G HA3 0.798 4.760 3.960 0.002 0.000 0.277 131 G C -0.780 174.019 174.900 -0.167 0.000 1.346 131 G CA -0.638 44.123 45.100 -0.563 0.000 1.058 131 G HN 1.018 nan 8.290 nan 0.000 0.535 132 S N -2.811 112.912 115.700 0.039 0.000 2.596 132 S HA 0.613 5.084 4.470 0.002 0.000 0.270 132 S C 0.898 175.510 174.600 0.020 0.000 1.155 132 S CA 0.365 58.579 58.200 0.024 0.000 0.827 132 S CB 1.281 64.522 63.200 0.067 0.000 1.130 132 S HN 1.587 nan 8.310 nan 0.000 0.467 133 A N 1.073 123.888 122.820 -0.008 0.000 1.933 133 A HA 0.276 4.597 4.320 0.002 0.000 0.218 133 A C 2.232 179.791 177.584 -0.041 0.000 1.175 133 A CA 1.957 53.975 52.037 -0.032 0.000 0.628 133 A CB -1.504 17.482 19.000 -0.025 0.000 0.814 133 A HN 1.568 nan 8.150 nan 0.000 0.444 134 A N -0.874 121.940 122.820 -0.009 0.000 1.968 134 A HA 0.096 4.418 4.320 0.002 0.000 0.217 134 A C 2.079 179.655 177.584 -0.014 0.000 1.169 134 A CA 1.496 53.529 52.037 -0.007 0.000 0.638 134 A CB -0.440 18.571 19.000 0.018 0.000 0.812 134 A HN 0.606 nan 8.150 nan 0.000 0.446 135 L N -0.338 120.898 121.223 0.023 0.000 2.109 135 L HA 0.020 4.362 4.340 0.002 0.000 0.207 135 L C 2.208 179.033 176.870 -0.075 0.000 1.086 135 L CA 2.289 57.145 54.840 0.027 0.000 0.760 135 L CB -0.360 41.799 42.059 0.166 0.000 0.910 135 L HN 0.396 nan 8.230 nan 0.000 0.437 136 K N -0.705 119.541 120.400 -0.257 0.000 2.103 136 K HA -0.083 4.238 4.320 0.002 0.000 0.204 136 K C 2.004 178.405 176.600 -0.332 0.000 1.052 136 K CA 1.072 56.966 56.287 -0.654 0.000 0.945 136 K CB -0.154 31.891 32.500 -0.759 0.000 0.722 136 K HN 0.408 nan 8.250 nan 0.000 0.443 137 A N 1.066 123.772 122.820 -0.189 0.000 1.902 137 A HA -0.104 4.217 4.320 0.002 0.000 0.217 137 A C 2.300 179.830 177.584 -0.089 0.000 1.181 137 A CA 1.835 53.802 52.037 -0.117 0.000 0.623 137 A CB -0.757 18.197 19.000 -0.077 0.000 0.818 137 A HN 0.464 nan 8.150 nan 0.000 0.443 138 A N -0.075 122.698 122.820 -0.078 0.000 1.873 138 A HA -0.001 4.321 4.320 0.002 0.000 0.215 138 A C 2.328 179.885 177.584 -0.045 0.000 1.186 138 A CA 2.210 54.215 52.037 -0.054 0.000 0.616 138 A CB -1.232 17.739 19.000 -0.048 0.000 0.823 138 A HN 1.170 nan 8.150 nan 0.000 0.442 139 V N -2.194 117.691 119.914 -0.048 0.000 2.667 139 V HA -0.125 3.996 4.120 0.002 0.000 0.252 139 V C 1.608 177.684 176.094 -0.030 0.000 1.065 139 V CA 2.340 64.631 62.300 -0.015 0.000 1.083 139 V CB -0.788 31.062 31.823 0.045 0.000 0.692 139 V HN 0.338 nan 8.190 nan 0.000 0.468 140 D N 0.727 121.084 120.400 -0.072 0.000 2.149 140 D HA -0.085 4.557 4.640 0.002 0.000 0.201 140 D C 2.106 178.381 176.300 -0.041 0.000 0.972 140 D CA 1.621 55.585 54.000 -0.061 0.000 0.835 140 D CB -0.160 40.585 40.800 -0.091 0.000 0.966 140 D HN 0.562 nan 8.370 nan 0.000 0.476 141 K N 0.437 120.811 120.400 -0.044 0.000 2.155 141 K HA -0.010 4.311 4.320 0.002 0.000 0.203 141 K C 1.878 178.462 176.600 -0.026 0.000 1.052 141 K CA 0.929 57.196 56.287 -0.034 0.000 0.948 141 K CB 0.097 32.575 32.500 -0.036 0.000 0.728 141 K HN 0.008 nan 8.250 nan 0.000 0.448 142 A N 0.507 123.314 122.820 -0.022 0.000 1.898 142 A HA -0.073 4.249 4.320 0.002 0.000 0.216 142 A C 2.138 179.718 177.584 -0.008 0.000 1.181 142 A CA 1.336 53.365 52.037 -0.014 0.000 0.620 142 A CB -0.448 18.550 19.000 -0.003 0.000 0.819 142 A HN 0.146 nan 8.150 nan 0.000 0.442 143 V N -0.119 119.792 119.914 -0.004 0.000 2.427 143 V HA -0.188 3.933 4.120 0.002 0.000 0.248 143 V C 2.957 179.048 176.094 -0.005 0.000 1.051 143 V CA 1.720 64.021 62.300 0.001 0.000 1.048 143 V CB -1.145 30.681 31.823 0.005 0.000 0.666 143 V HN 0.583 nan 8.190 nan 0.000 0.456 144 A N -0.449 122.364 122.820 -0.012 0.000 2.015 144 A HA -0.119 4.202 4.320 0.002 0.000 0.219 144 A C 2.220 179.796 177.584 -0.013 0.000 1.163 144 A CA 1.753 53.782 52.037 -0.014 0.000 0.646 144 A CB -0.372 18.617 19.000 -0.018 0.000 0.806 144 A HN 0.504 nan 8.150 nan 0.000 0.448 145 S N -1.196 114.495 115.700 -0.015 0.000 2.634 145 S HA 0.380 4.851 4.470 0.002 0.000 0.221 145 S C 1.279 175.872 174.600 -0.012 0.000 0.952 145 S CA 0.597 58.786 58.200 -0.018 0.000 0.930 145 S CB -0.036 63.148 63.200 -0.027 0.000 0.780 145 S HN 1.531 nan 8.310 nan 0.000 0.498 146 G N 1.064 109.862 108.800 -0.004 0.000 2.143 146 G HA2 -0.245 3.716 3.960 0.002 0.000 0.249 146 G HA3 -0.245 3.716 3.960 0.002 0.000 0.249 146 G C 0.081 174.988 174.900 0.012 0.000 0.981 146 G CA 0.084 45.188 45.100 0.006 0.000 0.665 146 G HN 0.432 nan 8.290 nan 0.000 0.528 147 V N 0.545 120.464 119.914 0.007 0.000 2.567 147 V HA 0.525 4.647 4.120 0.002 0.000 0.289 147 V C 0.973 177.082 176.094 0.026 0.000 1.049 147 V CA -0.742 61.565 62.300 0.013 0.000 0.969 147 V CB 1.911 33.736 31.823 0.004 0.000 0.995 147 V HN 0.224 nan 8.190 nan 0.000 0.471 148 V N 5.353 125.289 119.914 0.037 0.000 2.408 148 V HA 0.263 4.384 4.120 0.002 0.000 0.267 148 V C 0.008 176.130 176.094 0.047 0.000 1.047 148 V CA -0.276 62.051 62.300 0.046 0.000 0.937 148 V CB 1.314 33.172 31.823 0.058 0.000 0.999 148 V HN 0.611 nan 8.190 nan 0.000 0.472 149 V N 6.385 126.326 119.914 0.046 0.000 2.370 149 V HA 0.482 4.603 4.120 0.002 0.000 0.283 149 V C -0.072 176.055 176.094 0.054 0.000 1.023 149 V CA -0.481 61.850 62.300 0.051 0.000 0.857 149 V CB 1.700 33.553 31.823 0.050 0.000 0.985 149 V HN 0.599 nan 8.190 nan 0.000 0.443 150 V N 3.708 123.656 119.914 0.057 0.000 2.628 150 V HA 0.959 5.081 4.120 0.002 0.000 0.306 150 V C 0.174 176.303 176.094 0.058 0.000 1.045 150 V CA -0.378 61.956 62.300 0.057 0.000 0.905 150 V CB 1.776 33.636 31.823 0.061 0.000 0.997 150 V HN 1.042 nan 8.190 nan 0.000 0.436 151 A N 2.826 125.677 122.820 0.051 0.000 2.572 151 A HA 0.920 5.241 4.320 0.002 0.000 0.295 151 A C -0.309 177.302 177.584 0.044 0.000 1.072 151 A CA -0.309 51.758 52.037 0.050 0.000 0.691 151 A CB 1.606 20.633 19.000 0.044 0.000 1.291 151 A HN 1.484 nan 8.150 nan 0.000 0.404 152 A N 0.639 123.493 122.820 0.056 0.000 2.450 152 A HA 0.537 4.858 4.320 0.002 0.000 0.255 152 A C 1.347 178.945 177.584 0.023 0.000 1.096 152 A CA 0.385 52.458 52.037 0.060 0.000 0.778 152 A CB -0.024 19.028 19.000 0.087 0.000 1.031 152 A HN 2.180 nan 8.150 nan 0.000 0.494 153 A N 2.530 125.354 122.820 0.007 0.000 1.933 153 A HA 0.434 4.755 4.320 0.002 0.000 0.218 153 A C 1.438 178.998 177.584 -0.041 0.000 1.175 153 A CA 1.781 53.791 52.037 -0.044 0.000 0.628 153 A CB -0.668 18.295 19.000 -0.062 0.000 0.814 153 A HN 2.736 nan 8.150 nan 0.000 0.444 154 G N -2.202 106.605 108.800 0.011 0.000 2.340 154 G HA2 0.188 4.150 3.960 0.002 0.000 0.527 154 G HA3 0.188 4.150 3.960 0.002 0.000 0.527 154 G C -1.114 173.828 174.900 0.070 0.000 1.381 154 G CA -0.265 44.846 45.100 0.019 0.000 1.001 154 G HN 0.168 nan 8.290 nan 0.000 0.626 155 N N 0.444 119.187 118.700 0.071 0.000 2.598 155 N HA 0.223 4.965 4.740 0.002 0.000 0.309 155 N C 0.563 176.133 175.510 0.101 0.000 1.645 155 N CA -0.303 52.830 53.050 0.139 0.000 0.936 155 N CB 1.186 39.688 38.487 0.023 0.000 1.323 155 N HN 0.537 nan 8.380 nan 0.000 0.497 156 E N -0.039 120.200 120.200 0.066 0.000 2.472 156 E HA 0.178 4.529 4.350 0.002 0.000 0.196 156 E C 1.285 177.915 176.600 0.051 0.000 1.033 156 E CA -0.092 56.333 56.400 0.041 0.000 0.886 156 E CB 0.440 30.145 29.700 0.008 0.000 0.944 156 E HN 0.450 nan 8.360 nan 0.000 0.492 157 G N 1.676 110.515 108.800 0.066 0.000 2.598 157 G HA2 -0.296 3.665 3.960 0.002 0.000 0.244 157 G HA3 -0.296 3.665 3.960 0.002 0.000 0.244 157 G C 0.284 175.217 174.900 0.056 0.000 1.302 157 G CA 0.146 45.283 45.100 0.061 0.000 0.903 157 G HN 0.289 nan 8.290 nan 0.000 0.575 158 T N -2.983 111.625 114.554 0.090 0.000 2.902 158 T HA 0.687 5.039 4.350 0.002 0.000 0.280 158 T C 0.257 175.014 174.700 0.096 0.000 0.992 158 T CA 0.508 62.689 62.100 0.135 0.000 1.015 158 T CB 1.961 70.955 68.868 0.209 0.000 1.044 158 T HN 1.981 nan 8.240 nan 0.000 0.520 159 S N 0.484 116.248 115.700 0.106 0.000 2.397 159 S HA 0.538 5.010 4.470 0.002 0.000 0.190 159 S C 0.686 175.329 174.600 0.072 0.000 1.100 159 S CA 0.294 58.538 58.200 0.072 0.000 1.150 159 S CB -0.548 62.683 63.200 0.051 0.000 1.302 159 S HN 1.808 nan 8.310 nan 0.000 0.417 160 G N 3.438 112.274 108.800 0.060 0.000 2.601 160 G HA2 -0.320 3.642 3.960 0.002 0.000 0.306 160 G HA3 -0.320 3.642 3.960 0.002 0.000 0.306 160 G C 0.662 175.579 174.900 0.028 0.000 1.172 160 G CA 0.966 46.089 45.100 0.037 0.000 0.966 160 G HN 1.916 nan 8.290 nan 0.000 0.542 161 S N -0.790 114.921 115.700 0.019 0.000 2.937 161 S HA 0.667 5.139 4.470 0.002 0.000 0.252 161 S C 0.335 174.993 174.600 0.097 0.000 1.022 161 S CA 0.940 59.118 58.200 -0.036 0.000 1.079 161 S CB 0.794 63.950 63.200 -0.073 0.000 1.035 161 S HN 0.974 nan 8.310 nan 0.000 0.594 162 S N 2.184 117.972 115.700 0.147 0.000 2.646 162 S HA 0.609 5.081 4.470 0.002 0.000 0.276 162 S C 0.084 174.792 174.600 0.180 0.000 1.222 162 S CA -0.467 57.820 58.200 0.145 0.000 1.014 162 S CB 1.516 64.757 63.200 0.068 0.000 0.991 162 S HN 0.510 nan 8.310 nan 0.000 0.533 163 S N 0.883 116.610 115.700 0.045 0.000 2.537 163 S HA 0.341 4.812 4.470 0.002 0.000 0.275 163 S C 0.740 175.269 174.600 -0.118 0.000 1.272 163 S CA -0.446 57.670 58.200 -0.141 0.000 1.050 163 S CB 0.337 63.428 63.200 -0.181 0.000 0.961 163 S HN 0.815 nan 8.310 nan 0.000 0.496 164 T N 1.345 115.804 114.554 -0.160 0.000 3.182 164 T HA 0.284 4.635 4.350 0.002 0.000 0.277 164 T C 0.087 174.701 174.700 -0.143 0.000 1.013 164 T CA -0.341 61.694 62.100 -0.109 0.000 0.900 164 T CB -0.245 68.588 68.868 -0.059 0.000 1.098 164 T HN 0.355 nan 8.240 nan 0.000 0.543 165 V N 2.269 122.055 119.914 -0.214 0.000 2.572 165 V HA 0.566 4.688 4.120 0.002 0.000 0.291 165 V C 1.334 177.256 176.094 -0.287 0.000 1.039 165 V CA -0.083 62.075 62.300 -0.237 0.000 1.055 165 V CB 0.708 32.361 31.823 -0.283 0.000 0.969 165 V HN 0.643 nan 8.190 nan 0.000 0.482 166 G N 3.352 112.016 108.800 -0.228 0.000 2.532 166 G HA2 0.510 4.471 3.960 0.002 0.000 0.291 166 G HA3 0.510 4.471 3.960 0.002 0.000 0.291 166 G C -1.304 173.376 174.900 -0.367 0.000 1.349 166 G CA -0.450 44.516 45.100 -0.223 0.000 1.038 166 G HN 0.514 nan 8.290 nan 0.000 0.518 167 Y N -0.494 119.743 120.300 -0.104 0.000 2.457 167 Y HA 0.372 4.923 4.550 0.003 0.000 0.333 167 Y C -1.165 174.710 175.900 -0.042 0.000 1.119 167 Y CA -2.099 55.902 58.100 -0.165 0.000 1.143 167 Y CB 2.305 40.663 38.460 -0.171 0.000 1.230 167 Y HN 0.296 nan 8.280 nan 0.000 0.469 168 P HA -0.031 nan 4.420 nan 0.000 0.245 168 P C 0.824 178.118 177.300 -0.011 0.000 1.212 168 P CA 1.001 64.189 63.100 0.146 0.000 0.774 168 P CB 0.074 31.926 31.700 0.255 0.000 0.999 169 A N 1.204 123.977 122.820 -0.077 0.000 1.986 169 A HA -0.204 4.117 4.320 0.002 0.000 0.220 169 A C 2.331 179.796 177.584 -0.199 0.000 1.171 169 A CA 1.674 53.650 52.037 -0.101 0.000 0.640 169 A CB -1.144 17.797 19.000 -0.098 0.000 0.811 169 A HN 0.152 nan 8.150 nan 0.000 0.451 170 K N -1.644 118.490 120.400 -0.444 0.000 2.283 170 K HA -0.079 4.243 4.320 0.002 0.000 0.202 170 K C -0.515 175.905 176.600 -0.299 0.000 1.048 170 K CA 0.228 56.194 56.287 -0.534 0.000 0.948 170 K CB -0.168 31.682 32.500 -1.084 0.000 0.742 170 K HN 0.494 nan 8.250 nan 0.000 0.458 171 Y N 0.881 121.176 120.300 -0.008 0.000 2.425 171 Y HA 0.064 4.615 4.550 0.002 0.000 0.331 171 Y C -1.574 174.332 175.900 0.009 0.000 1.157 171 Y CA -2.547 55.580 58.100 0.046 0.000 1.372 171 Y CB 0.278 38.791 38.460 0.087 0.000 1.253 171 Y HN 0.028 nan 8.280 nan 0.000 0.536 172 P HA -0.198 nan 4.420 nan 0.000 0.217 172 P C 1.404 178.750 177.300 0.076 0.000 1.148 172 P CA 2.271 65.424 63.100 0.088 0.000 0.828 172 P CB 0.174 31.916 31.700 0.070 0.000 0.783 173 S N -1.838 113.918 115.700 0.094 0.000 2.423 173 S HA -0.035 4.436 4.470 0.002 0.000 0.231 173 S C 0.913 175.553 174.600 0.066 0.000 1.014 173 S CA 0.468 58.705 58.200 0.062 0.000 0.965 173 S CB -1.176 62.050 63.200 0.042 0.000 0.785 173 S HN -0.094 nan 8.310 nan 0.000 0.495 174 V N 2.985 122.956 119.914 0.095 0.000 2.432 174 V HA 0.347 4.468 4.120 0.002 0.000 0.275 174 V C 0.147 176.269 176.094 0.047 0.000 1.043 174 V CA -0.767 61.581 62.300 0.080 0.000 0.925 174 V CB 0.819 32.709 31.823 0.112 0.000 0.985 174 V HN 0.392 nan 8.190 nan 0.000 0.466 175 I N 4.471 125.064 120.570 0.039 0.000 2.517 175 I HA 0.338 4.509 4.170 0.002 0.000 0.285 175 I C 0.820 176.948 176.117 0.019 0.000 1.106 175 I CA 0.321 61.637 61.300 0.027 0.000 1.402 175 I CB 0.772 38.794 38.000 0.035 0.000 1.399 175 I HN 0.713 nan 8.210 nan 0.000 0.535 176 A N 7.263 130.081 122.820 -0.003 0.000 2.274 176 A HA 0.658 4.979 4.320 0.002 0.000 0.309 176 A C -0.396 177.182 177.584 -0.009 0.000 1.226 176 A CA -0.428 51.596 52.037 -0.022 0.000 0.853 176 A CB 0.718 19.677 19.000 -0.068 0.000 1.146 176 A HN 0.490 nan 8.150 nan 0.000 0.518 177 V N 2.617 122.536 119.914 0.008 0.000 2.448 177 V HA 0.694 4.815 4.120 0.002 0.000 0.295 177 V C 0.867 176.977 176.094 0.027 0.000 1.025 177 V CA -0.070 62.247 62.300 0.028 0.000 0.859 177 V CB 1.446 33.305 31.823 0.060 0.000 0.988 177 V HN 1.125 nan 8.190 nan 0.000 0.431 178 G N 2.449 111.258 108.800 0.016 0.000 2.601 178 G HA2 0.794 4.755 3.960 0.002 0.000 0.317 178 G HA3 0.794 4.755 3.960 0.002 0.000 0.317 178 G C -0.705 174.216 174.900 0.036 0.000 1.246 178 G CA -0.340 44.764 45.100 0.008 0.000 1.012 178 G HN 1.088 nan 8.290 nan 0.000 0.494 179 A N -0.935 121.896 122.820 0.020 0.000 2.355 179 A HA 0.816 5.137 4.320 0.002 0.000 0.324 179 A C -0.215 177.348 177.584 -0.036 0.000 1.117 179 A CA -0.424 51.633 52.037 0.034 0.000 0.785 179 A CB 1.595 20.681 19.000 0.143 0.000 1.254 179 A HN 1.903 nan 8.150 nan 0.000 0.453 180 V N -0.377 119.546 119.914 0.016 0.000 3.102 180 V HA 0.817 4.938 4.120 0.002 0.000 0.312 180 V C -0.590 175.547 176.094 0.072 0.000 1.135 180 V CA -0.803 61.513 62.300 0.027 0.000 1.022 180 V CB 1.764 33.630 31.823 0.071 0.000 1.056 180 V HN 0.969 nan 8.190 nan 0.000 0.436 181 D N 0.898 121.333 120.400 0.059 0.000 2.511 181 D HA 0.376 5.017 4.640 0.002 0.000 0.276 181 D C 1.241 177.577 176.300 0.060 0.000 1.220 181 D CA 0.106 54.157 54.000 0.084 0.000 1.077 181 D CB 0.428 41.235 40.800 0.012 0.000 1.126 181 D HN 0.465 nan 8.370 nan 0.000 0.583 182 S N -0.778 114.833 115.700 -0.149 0.000 2.383 182 S HA -0.183 4.288 4.470 0.002 0.000 0.229 182 S C 1.682 176.224 174.600 -0.097 0.000 1.030 182 S CA 1.382 59.405 58.200 -0.294 0.000 1.002 182 S CB -0.704 62.145 63.200 -0.586 0.000 0.829 182 S HN 0.656 nan 8.310 nan 0.000 0.467 183 S N 1.145 116.803 115.700 -0.071 0.000 2.671 183 S HA 0.160 4.631 4.470 0.002 0.000 0.220 183 S C 0.347 174.940 174.600 -0.010 0.000 0.951 183 S CA -0.220 57.958 58.200 -0.037 0.000 0.932 183 S CB -0.434 62.742 63.200 -0.039 0.000 0.777 183 S HN 0.334 nan 8.310 nan 0.000 0.508 184 N N 0.477 119.185 118.700 0.012 0.000 2.776 184 N HA -0.149 4.592 4.740 0.002 0.000 0.250 184 N C -0.378 175.163 175.510 0.053 0.000 1.112 184 N CA 1.252 54.318 53.050 0.027 0.000 0.733 184 N CB -1.347 37.139 38.487 -0.003 0.000 1.097 184 N HN 0.719 nan 8.380 nan 0.000 0.558 185 Q N 1.089 120.923 119.800 0.056 0.000 2.222 185 Q HA 0.394 4.735 4.340 0.002 0.000 0.252 185 Q C 0.136 176.187 176.000 0.085 0.000 0.926 185 Q CA -0.657 55.204 55.803 0.096 0.000 0.899 185 Q CB 0.991 29.749 28.738 0.034 0.000 1.250 185 Q HN 0.294 nan 8.270 nan 0.000 0.441 186 R N 1.938 122.498 120.500 0.101 0.000 2.537 186 R HA 0.453 4.794 4.340 0.002 0.000 0.280 186 R C -0.878 175.303 176.300 -0.198 0.000 1.058 186 R CA 0.155 56.188 56.100 -0.112 0.000 1.057 186 R CB 0.317 30.394 30.300 -0.371 0.000 0.973 186 R HN 0.694 nan 8.270 nan 0.000 0.438 187 A N 3.188 125.804 122.820 -0.341 0.000 2.409 187 A HA 0.114 4.435 4.320 0.002 0.000 0.262 187 A C 1.335 178.561 177.584 -0.596 0.000 1.113 187 A CA 0.139 51.818 52.037 -0.597 0.000 0.790 187 A CB 0.582 18.858 19.000 -1.206 0.000 1.046 187 A HN 1.030 nan 8.150 nan 0.000 0.496 188 S N 1.988 117.465 115.700 -0.372 0.000 2.440 188 S HA -0.244 4.227 4.470 0.002 0.000 0.240 188 S C 1.291 175.829 174.600 -0.103 0.000 1.014 188 S CA 1.970 60.065 58.200 -0.175 0.000 0.980 188 S CB -0.863 62.307 63.200 -0.049 0.000 0.775 188 S HN 1.100 nan 8.310 nan 0.000 0.499 189 F N 1.584 121.538 119.950 0.007 0.000 2.512 189 F HA 0.438 4.966 4.527 0.003 0.000 0.296 189 F C 1.138 176.935 175.800 -0.005 0.000 1.110 189 F CA -0.358 57.644 58.000 0.003 0.000 1.446 189 F CB -1.179 37.823 39.000 0.005 0.000 1.092 189 F HN 0.115 nan 8.300 nan 0.000 0.554 190 S N 1.471 117.106 115.700 -0.108 0.000 2.575 190 S HA 0.083 4.554 4.470 0.002 0.000 0.295 190 S C 0.553 175.143 174.600 -0.018 0.000 1.267 190 S CA -0.357 57.832 58.200 -0.018 0.000 1.074 190 S CB -0.127 62.968 63.200 -0.174 0.000 0.829 190 S HN 0.387 nan 8.310 nan 0.000 0.497 191 S N 2.642 118.338 115.700 -0.008 0.000 2.576 191 S HA 0.390 4.861 4.470 0.002 0.000 0.272 191 S C 0.027 174.525 174.600 -0.170 0.000 1.352 191 S CA -0.285 57.872 58.200 -0.072 0.000 1.021 191 S CB 0.749 63.901 63.200 -0.079 0.000 0.887 191 S HN 0.858 nan 8.310 nan 0.000 0.542 192 V N -1.143 118.612 119.914 -0.264 0.000 3.040 192 V HA 1.099 5.220 4.120 0.002 0.000 0.312 192 V C 0.040 175.654 176.094 -0.799 0.000 1.115 192 V CA -0.205 61.784 62.300 -0.519 0.000 0.998 192 V CB 1.382 32.881 31.823 -0.540 0.000 1.042 192 V HN 1.195 nan 8.190 nan 0.000 0.433 193 G N 1.458 109.490 108.800 -1.281 0.000 2.339 193 G HA2 0.426 4.387 3.960 0.002 0.000 0.302 193 G HA3 0.426 4.387 3.960 0.002 0.000 0.302 193 G C -2.909 171.469 174.900 -0.870 0.000 1.425 193 G CA 0.109 44.426 45.100 -1.305 0.000 0.899 193 G HN 0.607 nan 8.290 nan 0.000 0.619 194 P HA 0.060 nan 4.420 nan 0.000 0.237 194 P C 0.731 177.937 177.300 -0.157 0.000 1.178 194 P CA 0.940 63.928 63.100 -0.187 0.000 0.766 194 P CB 0.359 32.042 31.700 -0.028 0.000 0.876 195 E N -0.675 119.400 120.200 -0.208 0.000 2.481 195 E HA 0.040 4.392 4.350 0.002 0.000 0.195 195 E C 0.583 177.096 176.600 -0.146 0.000 1.047 195 E CA -0.116 56.189 56.400 -0.158 0.000 0.867 195 E CB -0.440 29.145 29.700 -0.191 0.000 0.858 195 E HN 0.132 nan 8.360 nan 0.000 0.513 196 L N 1.322 122.435 121.223 -0.183 0.000 2.410 196 L HA 0.030 4.371 4.340 0.002 0.000 0.273 196 L C 0.486 177.311 176.870 -0.074 0.000 1.152 196 L CA 0.730 55.486 54.840 -0.141 0.000 0.855 196 L CB 0.681 42.625 42.059 -0.192 0.000 1.129 196 L HN -0.051 nan 8.230 nan 0.000 0.463 197 D N 2.821 123.197 120.400 -0.039 0.000 2.725 197 D HA 0.152 4.794 4.640 0.002 0.000 0.269 197 D C -0.028 176.280 176.300 0.014 0.000 1.018 197 D CA 1.063 55.059 54.000 -0.007 0.000 0.956 197 D CB 0.544 41.344 40.800 0.002 0.000 1.141 197 D HN 0.369 nan 8.370 nan 0.000 0.478 198 V N -1.685 118.239 119.914 0.017 0.000 3.160 198 V HA 0.720 4.842 4.120 0.002 0.000 0.310 198 V C -1.028 175.088 176.094 0.036 0.000 1.181 198 V CA -0.988 61.333 62.300 0.034 0.000 1.047 198 V CB 2.510 34.358 31.823 0.041 0.000 1.068 198 V HN -0.141 nan 8.190 nan 0.000 0.441 199 M N 1.567 121.196 119.600 0.047 0.000 2.535 199 M HA 0.974 5.455 4.480 0.002 0.000 0.314 199 M C -0.342 175.982 176.300 0.039 0.000 1.153 199 M CA -0.330 55.000 55.300 0.050 0.000 0.924 199 M CB 1.859 34.507 32.600 0.081 0.000 1.710 199 M HN 1.449 nan 8.290 nan 0.000 0.451 200 A N 2.947 125.783 122.820 0.025 0.000 2.606 200 A HA 0.929 5.250 4.320 0.002 0.000 0.293 200 A C -2.957 174.571 177.584 -0.093 0.000 1.082 200 A CA -1.586 50.431 52.037 -0.033 0.000 0.685 200 A CB 1.035 20.051 19.000 0.027 0.000 1.284 200 A HN 0.541 nan 8.150 nan 0.000 0.408 201 P HA 0.250 nan 4.420 nan 0.000 0.262 201 P C 0.723 177.958 177.300 -0.109 0.000 1.182 201 P CA 1.092 64.051 63.100 -0.236 0.000 0.761 201 P CB 0.704 32.053 31.700 -0.585 0.000 0.795 202 G N 1.690 110.558 108.800 0.115 0.000 4.162 202 G HA2 0.224 4.186 3.960 0.002 0.000 0.252 202 G HA3 0.224 4.186 3.960 0.002 0.000 0.252 202 G C -0.567 174.545 174.900 0.353 0.000 1.064 202 G CA 0.059 45.303 45.100 0.241 0.000 0.850 202 G HN 0.391 nan 8.290 nan 0.000 0.454 203 V N 0.847 120.973 119.914 0.354 0.000 2.417 203 V HA 0.563 4.685 4.120 0.002 0.000 0.291 203 V C 0.788 177.109 176.094 0.378 0.000 1.024 203 V CA -0.438 62.084 62.300 0.370 0.000 0.861 203 V CB 1.297 33.289 31.823 0.281 0.000 0.985 203 V HN 0.297 nan 8.190 nan 0.000 0.436 204 S N 4.113 119.998 115.700 0.308 0.000 3.524 204 S HA -0.127 4.345 4.470 0.002 0.000 0.377 204 S C 0.104 174.909 174.600 0.341 0.000 0.949 204 S CA 0.182 58.558 58.200 0.293 0.000 1.264 204 S CB -1.001 62.347 63.200 0.246 0.000 0.918 204 S HN 0.470 nan 8.310 nan 0.000 0.517 208 T N 1.266 115.609 114.554 -0.352 0.000 2.913 208 T HA 0.673 5.024 4.350 0.002 0.000 0.297 208 T C -0.189 174.309 174.700 -0.336 0.000 1.029 208 T CA -0.388 61.431 62.100 -0.468 0.000 1.104 208 T CB 0.126 68.535 68.868 -0.765 0.000 0.964 208 T HN 0.533 nan 8.240 nan 0.000 0.532 209 L N 2.455 123.521 121.223 -0.262 0.000 2.409 209 L HA 0.493 4.835 4.340 0.002 0.000 0.262 209 L C -2.555 174.320 176.870 0.008 0.000 0.992 209 L CA -2.980 51.803 54.840 -0.096 0.000 0.817 209 L CB 2.720 44.740 42.059 -0.066 0.000 1.350 209 L HN 0.423 nan 8.230 nan 0.000 0.411 210 P HA 0.077 nan 4.420 nan 0.000 0.265 210 P C 0.464 177.775 177.300 0.019 0.000 1.187 210 P CA 0.721 63.855 63.100 0.057 0.000 0.766 210 P CB 0.539 32.264 31.700 0.043 0.000 0.820 211 G N 2.496 111.287 108.800 -0.015 0.000 2.142 211 G HA2 -0.268 3.694 3.960 0.002 0.000 0.225 211 G HA3 -0.268 3.694 3.960 0.002 0.000 0.225 211 G C 0.456 175.264 174.900 -0.152 0.000 1.015 211 G CA 0.046 45.106 45.100 -0.067 0.000 0.716 211 G HN 0.711 nan 8.290 nan 0.000 0.508 212 N N -1.226 117.277 118.700 -0.328 0.000 2.738 212 N HA -0.169 4.572 4.740 0.002 0.000 0.249 212 N C 0.248 175.558 175.510 -0.334 0.000 1.047 212 N CA 2.087 54.795 53.050 -0.570 0.000 0.707 212 N CB -0.914 37.357 38.487 -0.360 0.000 0.937 212 N HN 0.966 nan 8.380 nan 0.000 0.545 213 K N -0.168 120.079 120.400 -0.255 0.000 2.306 213 K HA 0.608 4.929 4.320 0.002 0.000 0.236 213 K C -0.950 175.363 176.600 -0.478 0.000 1.013 213 K CA -0.589 55.575 56.287 -0.205 0.000 0.857 213 K CB 1.150 33.613 32.500 -0.063 0.000 1.214 213 K HN 0.095 nan 8.250 nan 0.000 0.449 214 Y N -1.007 119.337 120.300 0.074 0.000 2.470 214 Y HA 0.582 5.134 4.550 0.003 0.000 0.341 214 Y C 0.125 176.037 175.900 0.020 0.000 1.021 214 Y CA -0.839 57.278 58.100 0.027 0.000 1.025 214 Y CB 2.752 41.226 38.460 0.023 0.000 1.266 214 Y HN 0.723 nan 8.280 nan 0.000 0.448 215 G N 0.423 109.300 108.800 0.128 0.000 2.692 215 G HA2 0.694 4.655 3.960 0.002 0.000 0.291 215 G HA3 0.694 4.655 3.960 0.002 0.000 0.291 215 G C -1.916 173.070 174.900 0.143 0.000 1.423 215 G CA -0.845 44.312 45.100 0.095 0.000 0.843 215 G HN 0.757 nan 8.290 nan 0.000 0.486 216 A N 0.287 123.207 122.820 0.166 0.000 2.292 216 A HA 0.821 5.142 4.320 0.002 0.000 0.319 216 A C -1.388 176.364 177.584 0.281 0.000 1.206 216 A CA -0.489 51.694 52.037 0.243 0.000 0.835 216 A CB 0.797 19.927 19.000 0.216 0.000 1.164 216 A HN 0.562 nan 8.150 nan 0.000 0.505 217 Y N 0.086 120.383 120.300 -0.005 0.000 2.602 217 Y HA 0.702 5.253 4.550 0.002 0.000 0.342 217 Y C 0.352 176.249 175.900 -0.006 0.000 1.029 217 Y CA -1.857 56.155 58.100 -0.146 0.000 1.080 217 Y CB 2.354 40.535 38.460 -0.465 0.000 1.284 217 Y HN 0.600 nan 8.280 nan 0.000 0.485 218 S N -0.078 115.683 115.700 0.102 0.000 2.538 218 S HA 0.884 5.355 4.470 0.002 0.000 0.288 218 S C -0.372 174.141 174.600 -0.145 0.000 1.108 218 S CA -0.347 57.900 58.200 0.077 0.000 0.971 218 S CB 2.075 65.319 63.200 0.073 0.000 1.041 218 S HN 1.074 nan 8.310 nan 0.000 0.483 219 G N 0.583 109.371 108.800 -0.020 0.000 2.339 219 G HA2 0.250 4.212 3.960 0.002 0.000 0.302 219 G HA3 0.250 4.212 3.960 0.002 0.000 0.302 219 G C 0.270 175.312 174.900 0.236 0.000 1.425 219 G CA -0.034 44.991 45.100 -0.126 0.000 0.899 219 G HN 0.680 nan 8.290 nan 0.000 0.619 220 T N -1.707 112.994 114.554 0.244 0.000 3.072 220 T HA 0.054 4.406 4.350 0.002 0.000 0.266 220 T C 2.232 177.034 174.700 0.170 0.000 1.127 220 T CA 1.962 64.194 62.100 0.221 0.000 1.107 220 T CB -0.018 68.954 68.868 0.174 0.000 0.910 220 T HN 0.474 nan 8.240 nan 0.000 0.513 221 S N 1.531 117.330 115.700 0.165 0.000 2.423 221 S HA 0.044 4.516 4.470 0.002 0.000 0.231 221 S C 1.699 176.387 174.600 0.147 0.000 1.014 221 S CA 1.070 59.376 58.200 0.177 0.000 0.965 221 S CB -0.364 63.020 63.200 0.305 0.000 0.785 221 S HN 0.362 nan 8.310 nan 0.000 0.495 222 M N 0.853 120.565 119.600 0.187 0.000 2.447 222 M HA 0.280 4.762 4.480 0.002 0.000 0.264 222 M C 2.063 178.542 176.300 0.298 0.000 1.095 222 M CA 0.536 55.972 55.300 0.227 0.000 1.125 222 M CB -0.600 32.164 32.600 0.275 0.000 1.389 222 M HN 0.308 nan 8.290 nan 0.000 0.459 223 A N -1.156 121.824 122.820 0.267 0.000 1.874 223 A HA -0.073 4.248 4.320 0.002 0.000 0.214 223 A C 2.300 180.036 177.584 0.253 0.000 1.189 223 A CA 1.681 53.881 52.037 0.272 0.000 0.615 223 A CB -1.095 18.006 19.000 0.167 0.000 0.830 223 A HN 0.388 nan 8.150 nan 0.000 0.443 224 S N 0.263 116.062 115.700 0.165 0.000 2.368 224 S HA -0.133 4.338 4.470 0.002 0.000 0.226 224 S C -0.078 174.579 174.600 0.095 0.000 1.044 224 S CA 1.981 60.251 58.200 0.117 0.000 1.062 224 S CB -0.914 62.344 63.200 0.096 0.000 0.931 224 S HN 0.483 nan 8.310 nan 0.000 0.440 225 P HA -0.094 nan 4.420 nan 0.000 0.222 225 P C 0.523 177.782 177.300 -0.069 0.000 1.147 225 P CA 1.394 64.478 63.100 -0.026 0.000 0.790 225 P CB -0.343 31.305 31.700 -0.088 0.000 0.780 226 H N -0.677 118.407 119.070 0.024 0.000 2.389 226 H HA -0.052 4.505 4.556 0.002 0.000 0.299 226 H C 1.956 177.302 175.328 0.030 0.000 1.081 226 H CA 1.256 57.314 56.048 0.017 0.000 1.345 226 H CB -0.597 29.170 29.762 0.008 0.000 1.393 226 H HN -0.067 nan 8.280 nan 0.000 0.520 227 V N 0.082 120.085 119.914 0.149 0.000 2.649 227 V HA -0.085 4.037 4.120 0.002 0.000 0.248 227 V C 2.436 178.578 176.094 0.080 0.000 1.054 227 V CA 1.233 63.596 62.300 0.106 0.000 1.073 227 V CB -0.609 31.270 31.823 0.094 0.000 0.699 227 V HN 0.532 nan 8.190 nan 0.000 0.463 228 A N 0.804 123.665 122.820 0.068 0.000 1.930 228 A HA -0.027 4.294 4.320 0.002 0.000 0.217 228 A C 2.376 179.995 177.584 0.058 0.000 1.175 228 A CA 1.773 53.847 52.037 0.061 0.000 0.627 228 A CB -1.043 17.989 19.000 0.054 0.000 0.815 228 A HN 0.501 nan 8.150 nan 0.000 0.443 229 G N -0.501 108.325 108.800 0.044 0.000 2.408 229 G HA2 0.046 4.008 3.960 0.002 0.000 0.217 229 G HA3 0.046 4.008 3.960 0.002 0.000 0.217 229 G C 1.716 176.656 174.900 0.067 0.000 1.150 229 G CA 1.304 46.431 45.100 0.046 0.000 0.776 229 G HN 0.742 nan 8.290 nan 0.000 0.542 230 A N 1.310 124.173 122.820 0.072 0.000 1.902 230 A HA 0.252 4.573 4.320 0.002 0.000 0.217 230 A C 2.828 180.456 177.584 0.073 0.000 1.181 230 A CA 2.244 54.324 52.037 0.072 0.000 0.623 230 A CB -0.846 18.200 19.000 0.077 0.000 0.818 230 A HN 0.785 nan 8.150 nan 0.000 0.443 231 A N -0.139 122.728 122.820 0.078 0.000 1.940 231 A HA 0.106 4.427 4.320 0.002 0.000 0.219 231 A C 2.480 180.111 177.584 0.079 0.000 1.176 231 A CA 2.217 54.306 52.037 0.086 0.000 0.631 231 A CB -0.964 18.085 19.000 0.082 0.000 0.814 231 A HN 1.088 nan 8.150 nan 0.000 0.446 232 A N -0.448 122.415 122.820 0.072 0.000 1.930 232 A HA 0.034 4.355 4.320 0.002 0.000 0.217 232 A C 2.144 179.767 177.584 0.064 0.000 1.175 232 A CA 1.340 53.419 52.037 0.070 0.000 0.627 232 A CB -0.501 18.543 19.000 0.073 0.000 0.815 232 A HN 0.473 nan 8.150 nan 0.000 0.443 233 L N -0.663 120.600 121.223 0.068 0.000 2.056 233 L HA -0.147 4.194 4.340 0.002 0.000 0.207 233 L C 2.424 179.290 176.870 -0.006 0.000 1.078 233 L CA 1.154 56.032 54.840 0.063 0.000 0.749 233 L CB -0.505 41.594 42.059 0.067 0.000 0.901 233 L HN 0.373 nan 8.230 nan 0.000 0.433 234 I N -0.318 120.252 120.570 0.001 0.000 2.315 234 I HA -0.294 3.878 4.170 0.002 0.000 0.248 234 I C 2.340 178.408 176.117 -0.082 0.000 1.117 234 I CA 1.234 62.511 61.300 -0.038 0.000 1.404 234 I CB -0.143 37.897 38.000 0.067 0.000 1.071 234 I HN 0.216 nan 8.210 nan 0.000 0.419 235 L N 0.357 121.576 121.223 -0.007 0.000 2.291 235 L HA -0.136 4.206 4.340 0.002 0.000 0.214 235 L C 2.607 179.453 176.870 -0.041 0.000 1.120 235 L CA 1.194 56.032 54.840 -0.004 0.000 0.799 235 L CB -0.405 41.684 42.059 0.051 0.000 0.925 235 L HN 0.352 nan 8.230 nan 0.000 0.446 236 S N -1.005 114.676 115.700 -0.031 0.000 2.489 236 S HA -0.154 4.318 4.470 0.002 0.000 0.228 236 S C 1.860 176.436 174.600 -0.040 0.000 0.995 236 S CA 0.578 58.789 58.200 0.017 0.000 0.934 236 S CB -0.000 63.263 63.200 0.105 0.000 0.771 236 S HN 0.388 nan 8.310 nan 0.000 0.522 237 K N 0.733 120.930 120.400 -0.338 0.000 2.202 237 K HA 0.083 4.404 4.320 0.002 0.000 0.201 237 K C 0.109 176.211 176.600 -0.831 0.000 1.051 237 K CA 0.449 56.247 56.287 -0.814 0.000 0.977 237 K CB 0.221 31.931 32.500 -1.318 0.000 0.792 237 K HN 0.421 nan 8.250 nan 0.000 0.469 238 H N 0.850 119.609 119.070 -0.518 0.000 2.380 238 H HA 0.173 4.731 4.556 0.002 0.000 0.231 238 H C -2.224 172.902 175.328 -0.336 0.000 1.415 238 H CA -1.672 53.999 56.048 -0.627 0.000 1.433 238 H CB 1.530 30.367 29.762 -1.542 0.000 1.544 238 H HN 0.216 nan 8.280 nan 0.000 0.503 239 P HA -0.124 nan 4.420 nan 0.000 0.228 239 P C 0.974 178.313 177.300 0.065 0.000 1.151 239 P CA 0.792 63.895 63.100 0.005 0.000 0.770 239 P CB 0.343 32.044 31.700 0.001 0.000 0.786 240 N N -1.964 116.792 118.700 0.092 0.000 2.422 240 N HA -0.079 4.663 4.740 0.002 0.000 0.181 240 N C 0.243 175.931 175.510 0.297 0.000 1.080 240 N CA 0.026 53.174 53.050 0.163 0.000 0.893 240 N CB -0.645 37.936 38.487 0.157 0.000 0.973 240 N HN 0.025 nan 8.380 nan 0.000 0.456 241 W N 3.303 124.629 121.300 0.043 0.000 2.181 241 W HA 0.192 4.854 4.660 0.002 0.000 0.335 241 W C 1.098 177.620 176.519 0.006 0.000 1.310 241 W CA -0.734 56.616 57.345 0.009 0.000 1.226 241 W CB 0.163 29.616 29.460 -0.011 0.000 1.155 241 W HN -0.068 nan 8.180 nan 0.000 0.565 242 T N 0.064 114.710 114.554 0.153 0.000 2.847 242 T HA 0.076 4.427 4.350 0.002 0.000 0.279 242 T C 1.296 176.038 174.700 0.070 0.000 0.984 242 T CA -0.369 61.777 62.100 0.077 0.000 0.988 242 T CB 0.823 69.698 68.868 0.012 0.000 1.040 242 T HN 0.440 nan 8.240 nan 0.000 0.528 243 N N 0.872 119.602 118.700 0.050 0.000 2.205 243 N HA -0.144 4.597 4.740 0.002 0.000 0.186 243 N C 1.481 177.000 175.510 0.016 0.000 1.015 243 N CA 1.841 54.919 53.050 0.046 0.000 0.862 243 N CB -1.662 36.845 38.487 0.034 0.000 0.986 243 N HN 0.673 nan 8.380 nan 0.000 0.429 244 T N 1.074 115.619 114.554 -0.015 0.000 2.788 244 T HA -0.104 4.248 4.350 0.002 0.000 0.268 244 T C 1.812 176.450 174.700 -0.102 0.000 1.044 244 T CA 1.359 63.430 62.100 -0.047 0.000 1.139 244 T CB -0.201 68.635 68.868 -0.053 0.000 0.867 244 T HN 0.412 nan 8.240 nan 0.000 0.454 245 Q N 0.180 119.881 119.800 -0.164 0.000 2.230 245 Q HA 0.009 4.350 4.340 0.002 0.000 0.202 245 Q C 2.493 178.322 176.000 -0.284 0.000 0.963 245 Q CA 0.724 56.304 55.803 -0.372 0.000 0.866 245 Q CB -0.190 28.145 28.738 -0.671 0.000 0.931 245 Q HN 0.342 nan 8.270 nan 0.000 0.452 246 V N 0.883 120.792 119.914 -0.010 0.000 2.307 246 V HA -0.250 3.872 4.120 0.002 0.000 0.245 246 V C 2.314 178.446 176.094 0.064 0.000 1.045 246 V CA 1.887 64.278 62.300 0.151 0.000 1.024 246 V CB -0.500 31.434 31.823 0.185 0.000 0.651 246 V HN 0.305 nan 8.190 nan 0.000 0.449 247 R N 0.057 120.568 120.500 0.019 0.000 2.075 247 R HA -0.143 4.199 4.340 0.002 0.000 0.232 247 R C 2.481 178.772 176.300 -0.014 0.000 1.126 247 R CA 1.861 57.968 56.100 0.012 0.000 0.963 247 R CB -0.271 30.032 30.300 0.005 0.000 0.858 247 R HN 0.510 nan 8.270 nan 0.000 0.435 248 S N -0.017 115.646 115.700 -0.062 0.000 2.356 248 S HA -0.152 4.320 4.470 0.002 0.000 0.223 248 S C 1.923 176.482 174.600 -0.068 0.000 1.032 248 S CA 1.550 59.701 58.200 -0.081 0.000 1.005 248 S CB -0.323 62.790 63.200 -0.145 0.000 0.867 248 S HN 0.377 nan 8.310 nan 0.000 0.449 249 S N 1.038 116.684 115.700 -0.089 0.000 2.368 249 S HA 0.014 4.485 4.470 0.002 0.000 0.225 249 S C 1.793 176.417 174.600 0.040 0.000 1.030 249 S CA 0.881 59.069 58.200 -0.021 0.000 0.999 249 S CB -0.450 62.787 63.200 0.062 0.000 0.844 249 S HN 0.385 nan 8.310 nan 0.000 0.459 250 L N 0.840 122.095 121.223 0.053 0.000 2.017 250 L HA -0.108 4.233 4.340 0.002 0.000 0.208 250 L C 2.596 179.492 176.870 0.042 0.000 1.073 250 L CA 1.612 56.486 54.840 0.058 0.000 0.745 250 L CB -0.474 41.622 42.059 0.061 0.000 0.894 250 L HN 0.379 nan 8.230 nan 0.000 0.432 251 E N -0.382 119.835 120.200 0.029 0.000 2.208 251 E HA -0.134 4.218 4.350 0.002 0.000 0.193 251 E C 1.423 178.041 176.600 0.030 0.000 0.988 251 E CA 0.623 57.040 56.400 0.029 0.000 0.828 251 E CB 0.029 29.741 29.700 0.019 0.000 0.763 251 E HN 0.422 nan 8.360 nan 0.000 0.478 252 N N 0.139 118.849 118.700 0.017 0.000 2.398 252 N HA -0.035 4.706 4.740 0.002 0.000 0.188 252 N C 0.682 176.207 175.510 0.025 0.000 1.122 252 N CA 0.842 53.901 53.050 0.014 0.000 0.866 252 N CB 0.669 39.149 38.487 -0.011 0.000 0.970 252 N HN 0.141 nan 8.380 nan 0.000 0.462 253 T N -3.040 111.535 114.554 0.035 0.000 3.252 253 T HA 0.142 4.493 4.350 0.002 0.000 0.286 253 T C 0.540 175.268 174.700 0.047 0.000 1.013 253 T CA -0.604 61.521 62.100 0.041 0.000 0.914 253 T CB -0.478 68.418 68.868 0.046 0.000 1.131 253 T HN 0.021 nan 8.240 nan 0.000 0.529 254 T N 0.257 114.843 114.554 0.053 0.000 2.828 254 T HA 0.394 4.745 4.350 0.002 0.000 0.290 254 T C 0.101 174.840 174.700 0.064 0.000 1.019 254 T CA -0.396 61.737 62.100 0.056 0.000 1.031 254 T CB 0.812 69.717 68.868 0.061 0.000 1.001 254 T HN 0.109 nan 8.240 nan 0.000 0.531 255 T N 2.332 116.917 114.554 0.050 0.000 2.728 255 T HA 0.199 4.550 4.350 0.002 0.000 0.296 255 T C -0.531 174.201 174.700 0.055 0.000 0.940 255 T CA -0.270 61.861 62.100 0.052 0.000 1.013 255 T CB -0.375 68.508 68.868 0.025 0.000 0.912 255 T HN 0.564 nan 8.240 nan 0.000 0.484 256 Y N 5.232 125.513 120.300 -0.032 0.000 2.632 256 Y HA 0.324 4.876 4.550 0.002 0.000 0.329 256 Y C -0.552 175.280 175.900 -0.114 0.000 1.174 256 Y CA -0.209 57.860 58.100 -0.052 0.000 1.469 256 Y CB 0.027 38.464 38.460 -0.040 0.000 1.242 256 Y HN 0.484 nan 8.280 nan 0.000 0.540 257 L N 6.751 127.551 121.223 -0.705 0.000 2.409 257 L HA 0.550 4.892 4.340 0.002 0.000 0.272 257 L C 0.796 176.877 176.870 -1.315 0.000 0.980 257 L CA -0.845 53.496 54.840 -0.831 0.000 0.826 257 L CB 1.547 43.165 42.059 -0.735 0.000 1.268 257 L HN 0.946 nan 8.230 nan 0.000 0.407 258 G N 2.184 110.327 108.800 -1.095 0.000 2.482 258 G HA2 -0.336 3.625 3.960 0.002 0.000 0.904 258 G HA3 -0.336 3.625 3.960 0.002 0.000 0.904 258 G C -0.151 174.589 174.900 -0.267 0.000 1.358 258 G CA 0.103 44.836 45.100 -0.611 0.000 0.890 258 G HN 0.855 nan 8.290 nan 0.000 0.516 259 D N -0.801 119.721 120.400 0.202 0.000 2.455 259 D HA 0.324 4.966 4.640 0.002 0.000 0.241 259 D C 2.009 178.511 176.300 0.337 0.000 1.138 259 D CA 1.046 55.229 54.000 0.306 0.000 0.877 259 D CB 0.631 41.647 40.800 0.360 0.000 1.187 259 D HN 0.660 nan 8.370 nan 0.000 0.451 260 S N 2.809 118.657 115.700 0.247 0.000 2.493 260 S HA -0.215 4.256 4.470 0.002 0.000 0.243 260 S C 1.775 176.443 174.600 0.114 0.000 0.991 260 S CA 0.267 58.572 58.200 0.174 0.000 0.957 260 S CB -0.440 62.847 63.200 0.145 0.000 0.756 260 S HN 0.618 nan 8.310 nan 0.000 0.521 261 F N 0.851 120.790 119.950 -0.018 0.000 2.407 261 F HA 0.143 4.672 4.527 0.003 0.000 0.299 261 F C 1.461 176.944 175.800 -0.529 0.000 1.097 261 F CA 0.736 58.582 58.000 -0.256 0.000 1.422 261 F CB 0.054 38.876 39.000 -0.297 0.000 1.067 261 F HN 0.160 nan 8.300 nan 0.000 0.539 262 Y N -3.096 117.248 120.300 0.073 0.000 2.581 262 Y HA 0.120 4.671 4.550 0.003 0.000 0.271 262 Y C 0.743 176.399 175.900 -0.407 0.000 1.100 262 Y CA 0.470 58.445 58.100 -0.208 0.000 1.281 262 Y CB -0.135 38.133 38.460 -0.321 0.000 1.237 262 Y HN -0.050 nan 8.280 nan 0.000 0.514 263 Y N -0.685 119.652 120.300 0.061 0.000 2.527 263 Y HA 0.460 5.011 4.550 0.003 0.000 0.247 263 Y C 1.518 177.388 175.900 -0.051 0.000 1.138 263 Y CA -0.269 57.817 58.100 -0.023 0.000 1.228 263 Y CB 0.399 38.808 38.460 -0.084 0.000 1.252 263 Y HN 0.100 nan 8.280 nan 0.000 0.531 264 G N 1.272 110.119 108.800 0.079 0.000 2.564 264 G HA2 -0.416 3.546 3.960 0.002 0.000 0.273 264 G HA3 -0.416 3.546 3.960 0.002 0.000 0.273 264 G C 0.801 175.744 174.900 0.072 0.000 1.242 264 G CA 0.606 45.733 45.100 0.044 0.000 0.951 264 G HN 0.261 nan 8.290 nan 0.000 0.564 265 K N 1.650 122.089 120.400 0.066 0.000 2.439 265 K HA 0.450 4.772 4.320 0.002 0.000 0.197 265 K C 1.408 178.048 176.600 0.068 0.000 1.041 265 K CA 1.901 58.243 56.287 0.091 0.000 0.970 265 K CB -0.313 32.234 32.500 0.078 0.000 0.773 265 K HN 2.014 nan 8.250 nan 0.000 0.479 266 G N -0.131 108.690 108.800 0.035 0.000 2.318 266 G HA2 -0.133 3.828 3.960 0.002 0.000 0.367 266 G HA3 -0.133 3.828 3.960 0.002 0.000 0.367 266 G C -1.816 173.103 174.900 0.031 0.000 1.260 266 G CA -0.694 44.403 45.100 -0.004 0.000 1.055 266 G HN 0.083 nan 8.290 nan 0.000 0.484 267 L N 1.524 122.758 121.223 0.017 0.000 2.367 267 L HA 0.652 4.993 4.340 0.002 0.000 0.275 267 L C 1.221 178.110 176.870 0.033 0.000 1.129 267 L CA -0.487 54.370 54.840 0.027 0.000 0.839 267 L CB 0.336 42.405 42.059 0.018 0.000 1.133 267 L HN 0.785 nan 8.230 nan 0.000 0.453 268 I N 2.036 122.629 120.570 0.038 0.000 2.779 268 I HA 0.298 4.469 4.170 0.002 0.000 0.285 268 I C -0.084 176.057 176.117 0.039 0.000 1.134 268 I CA -0.077 61.249 61.300 0.044 0.000 1.398 268 I CB 0.529 38.561 38.000 0.053 0.000 1.404 268 I HN 0.695 nan 8.210 nan 0.000 0.587 269 N N 4.768 123.493 118.700 0.041 0.000 2.577 269 N HA 0.138 4.880 4.740 0.002 0.000 0.275 269 N C -0.067 175.467 175.510 0.039 0.000 1.091 269 N CA -0.498 52.574 53.050 0.036 0.000 0.843 269 N CB 2.006 40.514 38.487 0.035 0.000 1.295 269 N HN 0.697 nan 8.380 nan 0.000 0.530 270 V N 3.616 123.550 119.914 0.034 0.000 2.809 270 V HA -0.086 4.036 4.120 0.002 0.000 0.256 270 V C 2.111 178.219 176.094 0.023 0.000 1.080 270 V CA 1.806 64.126 62.300 0.034 0.000 1.102 270 V CB -0.197 31.643 31.823 0.028 0.000 0.705 270 V HN 0.722 nan 8.190 nan 0.000 0.475 271 Q N -0.280 119.530 119.800 0.016 0.000 2.079 271 Q HA -0.130 4.211 4.340 0.002 0.000 0.200 271 Q C 2.184 178.202 176.000 0.030 0.000 0.974 271 Q CA 1.810 57.622 55.803 0.015 0.000 0.840 271 Q CB -0.227 28.518 28.738 0.012 0.000 0.898 271 Q HN 0.711 nan 8.270 nan 0.000 0.430 272 A N 0.403 123.246 122.820 0.038 0.000 1.929 272 A HA 0.028 4.349 4.320 0.002 0.000 0.216 272 A C 2.170 179.795 177.584 0.069 0.000 1.176 272 A CA 1.296 53.362 52.037 0.048 0.000 0.628 272 A CB -0.602 18.424 19.000 0.043 0.000 0.816 272 A HN 0.500 nan 8.150 nan 0.000 0.444 273 A N -0.277 122.588 122.820 0.075 0.000 1.968 273 A HA 0.291 4.612 4.320 0.002 0.000 0.217 273 A C 2.324 180.001 177.584 0.155 0.000 1.169 273 A CA 1.597 53.702 52.037 0.114 0.000 0.638 273 A CB -0.663 18.400 19.000 0.105 0.000 0.812 273 A HN 0.942 nan 8.150 nan 0.000 0.446 274 A N -2.151 120.718 122.820 0.082 0.000 2.067 274 A HA 0.283 4.604 4.320 0.002 0.000 0.217 274 A C 0.954 178.588 177.584 0.083 0.000 1.156 274 A CA 1.163 53.216 52.037 0.027 0.000 0.683 274 A CB -0.223 18.739 19.000 -0.063 0.000 0.808 274 A HN 0.571 nan 8.150 nan 0.000 0.455 275 Q N 0.000 119.864 119.800 0.107 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.883 55.803 0.134 0.000 1.022 275 Q CB 0.000 28.860 28.738 0.204 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481