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 2nn7_1_A DATA FIRST_RESID 3 DATA SEQUENCE PDWGYDDKNG PEQWSKLYPI ANGNNQSPVD IKTSETKHDT SLKPISVSYN DATA SEQUENCE PATAKEIINV GHSFHVNFED NDNRSVLKGG PFSDSYRLFQ FHFHWGSTNE DATA SEQUENCE HGSEHTVDGV KYSAELHVAH WNSAKYSSLA EAASKADGLA VIGVLMKVGE DATA SEQUENCE ANPKLQKVLD ALQAIKTKGK RAPFTNFDPS TLLPSSLDFW TYPGSLTHPP DATA SEQUENCE LYESVTWIIC KESISVSSEQ LAQFRSLLSN VEGDNAVPMQ HNNRPTQPLK DATA SEQUENCE GRTVRASF 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.232 177.300 -0.114 0.000 1.155 3 P CA 0.000 62.995 63.100 -0.176 0.000 0.800 3 P CB 0.000 31.423 31.700 -0.462 0.000 0.726 4 D N -0.379 120.039 120.400 0.030 0.000 2.319 4 D HA 0.074 4.708 4.640 -0.011 0.000 0.230 4 D C -0.114 176.323 176.300 0.227 0.000 1.094 4 D CA -0.039 54.029 54.000 0.113 0.000 0.856 4 D CB 0.014 40.898 40.800 0.141 0.000 0.915 4 D HN 0.462 nan 8.370 nan 0.000 0.517 5 W N -0.796 120.495 121.300 -0.015 0.000 3.083 5 W HA 0.666 5.327 4.660 0.002 0.000 0.333 5 W C -0.582 175.883 176.519 -0.091 0.000 1.217 5 W CA -1.074 56.244 57.345 -0.046 0.000 1.170 5 W CB 1.026 30.296 29.460 -0.317 0.000 1.437 5 W HN -0.063 nan 8.180 nan 0.000 0.557 6 G N 0.463 109.396 108.800 0.221 0.000 2.604 6 G HA2 0.408 4.361 3.960 -0.011 0.000 0.242 6 G HA3 0.408 4.361 3.960 -0.011 0.000 0.242 6 G C -2.022 172.922 174.900 0.074 0.000 1.208 6 G CA -0.515 44.539 45.100 -0.077 0.000 0.912 6 G HN 0.438 nan 8.290 nan 0.000 0.502 7 Y N 0.726 121.178 120.300 0.255 0.000 2.641 7 Y HA 0.345 4.886 4.550 -0.015 0.000 0.248 7 Y C 0.407 176.448 175.900 0.236 0.000 1.170 7 Y CA -0.667 57.595 58.100 0.270 0.000 1.201 7 Y CB 0.744 39.345 38.460 0.236 0.000 1.232 7 Y HN 0.218 nan 8.280 nan 0.000 0.537 8 D N 0.283 120.832 120.400 0.248 0.000 2.398 8 D HA -0.010 4.624 4.640 -0.011 0.000 0.247 8 D C 0.852 177.238 176.300 0.143 0.000 1.227 8 D CA 0.202 54.315 54.000 0.188 0.000 0.980 8 D CB 0.748 41.619 40.800 0.118 0.000 1.106 8 D HN 0.062 nan 8.370 nan 0.000 0.493 9 D N -0.025 120.440 120.400 0.108 0.000 2.117 9 D HA -0.141 4.492 4.640 -0.011 0.000 0.197 9 D C 1.608 177.940 176.300 0.053 0.000 0.987 9 D CA 1.203 55.242 54.000 0.065 0.000 0.829 9 D CB 0.102 40.934 40.800 0.052 0.000 0.961 9 D HN 0.279 nan 8.370 nan 0.000 0.460 10 K N 0.114 120.554 120.400 0.066 0.000 2.186 10 K HA -0.036 4.277 4.320 -0.011 0.000 0.202 10 K C 0.869 177.526 176.600 0.096 0.000 1.052 10 K CA 0.729 57.055 56.287 0.066 0.000 0.965 10 K CB 0.289 32.824 32.500 0.058 0.000 0.746 10 K HN 0.083 nan 8.250 nan 0.000 0.457 11 N N -0.760 118.016 118.700 0.126 0.000 2.235 11 N HA 0.078 4.811 4.740 -0.011 0.000 0.231 11 N C 0.231 175.923 175.510 0.303 0.000 1.177 11 N CA -0.276 52.901 53.050 0.213 0.000 0.874 11 N CB 0.428 39.026 38.487 0.184 0.000 1.097 11 N HN 0.042 nan 8.380 nan 0.000 0.518 12 G N 1.149 110.021 108.800 0.121 0.000 2.588 12 G HA2 0.262 4.216 3.960 -0.011 0.000 0.278 12 G HA3 0.262 4.216 3.960 -0.011 0.000 0.278 12 G C -1.483 172.972 174.900 -0.740 0.000 1.307 12 G CA -1.134 43.918 45.100 -0.079 0.000 1.016 12 G HN -0.048 nan 8.290 nan 0.000 0.503 13 P HA -0.144 nan 4.420 nan 0.000 0.216 13 P C 1.540 178.364 177.300 -0.793 0.000 1.154 13 P CA 1.404 63.382 63.100 -1.871 0.000 0.865 13 P CB 0.243 31.270 31.700 -1.122 0.000 0.789 14 E N -1.091 118.852 120.200 -0.429 0.000 2.267 14 E HA -0.176 4.167 4.350 -0.011 0.000 0.197 14 E C 1.636 178.176 176.600 -0.100 0.000 0.998 14 E CA 1.111 57.392 56.400 -0.199 0.000 0.830 14 E CB -0.407 29.216 29.700 -0.130 0.000 0.751 14 E HN 0.271 nan 8.360 nan 0.000 0.491 15 Q N -1.858 117.893 119.800 -0.082 0.000 2.247 15 Q HA 0.030 4.363 4.340 -0.011 0.000 0.211 15 Q C 1.130 177.269 176.000 0.231 0.000 0.861 15 Q CA -0.034 55.810 55.803 0.068 0.000 0.949 15 Q CB -0.028 28.763 28.738 0.088 0.000 1.115 15 Q HN 0.372 nan 8.270 nan 0.000 0.507 16 W N 2.172 123.507 121.300 0.058 0.000 2.350 16 W HA -0.153 4.498 4.660 -0.015 0.000 0.289 16 W C 2.337 178.930 176.519 0.123 0.000 1.215 16 W CA 1.549 58.951 57.345 0.096 0.000 1.236 16 W CB -1.259 28.196 29.460 -0.008 0.000 1.130 16 W HN 0.250 nan 8.180 nan 0.000 0.541 17 S N 0.143 116.012 115.700 0.282 0.000 2.419 17 S HA -0.194 4.270 4.470 -0.011 0.000 0.233 17 S C 1.684 176.351 174.600 0.113 0.000 1.016 17 S CA 1.273 59.578 58.200 0.175 0.000 0.974 17 S CB -0.494 62.772 63.200 0.110 0.000 0.786 17 S HN 0.322 nan 8.310 nan 0.000 0.492 18 K N 0.851 121.315 120.400 0.106 0.000 2.097 18 K HA 0.090 4.403 4.320 -0.011 0.000 0.206 18 K C 1.885 178.476 176.600 -0.016 0.000 1.049 18 K CA 1.339 57.654 56.287 0.048 0.000 0.933 18 K CB -0.318 32.215 32.500 0.056 0.000 0.717 18 K HN 0.442 nan 8.250 nan 0.000 0.442 19 L N -1.030 120.167 121.223 -0.044 0.000 2.470 19 L HA 0.077 4.410 4.340 -0.011 0.000 0.219 19 L C 0.012 176.495 176.870 -0.644 0.000 1.071 19 L CA 0.114 54.753 54.840 -0.336 0.000 0.850 19 L CB 0.389 42.213 42.059 -0.391 0.000 1.040 19 L HN 0.051 nan 8.230 nan 0.000 0.475 20 Y N -1.076 119.214 120.300 -0.016 0.000 2.681 20 Y HA 0.314 4.857 4.550 -0.012 0.000 0.347 20 Y C -1.888 174.011 175.900 -0.002 0.000 1.029 20 Y CA -2.105 55.966 58.100 -0.048 0.000 1.279 20 Y CB 0.507 38.875 38.460 -0.153 0.000 1.096 20 Y HN -0.141 nan 8.280 nan 0.000 0.580 21 P HA -0.237 nan 4.420 nan 0.000 0.217 21 P C 1.753 179.106 177.300 0.088 0.000 1.148 21 P CA 1.292 64.436 63.100 0.073 0.000 0.834 21 P CB 0.350 32.074 31.700 0.040 0.000 0.783 22 I N -0.493 120.138 120.570 0.103 0.000 2.700 22 I HA -0.179 3.985 4.170 -0.011 0.000 0.261 22 I C 1.874 178.047 176.117 0.093 0.000 1.219 22 I CA 0.607 61.964 61.300 0.095 0.000 1.463 22 I CB -0.965 37.100 38.000 0.109 0.000 1.092 22 I HN -0.150 nan 8.210 nan 0.000 0.452 23 A N -0.076 122.811 122.820 0.112 0.000 2.024 23 A HA -0.222 4.092 4.320 -0.011 0.000 0.220 23 A C 1.878 179.519 177.584 0.095 0.000 1.164 23 A CA 2.039 54.152 52.037 0.126 0.000 0.643 23 A CB -0.992 18.126 19.000 0.196 0.000 0.806 23 A HN 0.656 nan 8.150 nan 0.000 0.451 24 N N -0.547 118.200 118.700 0.079 0.000 2.279 24 N HA 0.282 5.015 4.740 -0.011 0.000 0.226 24 N C 0.855 176.396 175.510 0.052 0.000 1.126 24 N CA -0.014 53.070 53.050 0.056 0.000 0.846 24 N CB 0.441 38.956 38.487 0.047 0.000 1.050 24 N HN 0.455 nan 8.380 nan 0.000 0.502 25 G N 0.275 109.113 108.800 0.063 0.000 2.583 25 G HA2 -0.067 3.887 3.960 -0.011 0.000 0.275 25 G HA3 -0.067 3.887 3.960 -0.011 0.000 0.275 25 G C 0.447 175.383 174.900 0.060 0.000 1.342 25 G CA -0.305 44.833 45.100 0.063 0.000 1.030 25 G HN 0.300 nan 8.290 nan 0.000 0.520 26 N N -0.500 118.239 118.700 0.064 0.000 2.299 26 N HA 0.037 4.770 4.740 -0.011 0.000 0.187 26 N C 0.215 175.777 175.510 0.088 0.000 1.099 26 N CA -0.065 53.024 53.050 0.064 0.000 0.867 26 N CB 0.336 38.857 38.487 0.057 0.000 0.974 26 N HN 0.257 nan 8.380 nan 0.000 0.477 27 N N 1.028 119.792 118.700 0.107 0.000 2.553 27 N HA 0.103 4.836 4.740 -0.011 0.000 0.298 27 N C -0.891 174.721 175.510 0.171 0.000 1.596 27 N CA -0.001 53.139 53.050 0.149 0.000 0.910 27 N CB 0.802 39.373 38.487 0.141 0.000 1.336 27 N HN 0.150 nan 8.380 nan 0.000 0.497 28 Q N 0.516 120.400 119.800 0.140 0.000 2.260 28 Q HA 0.418 4.751 4.340 -0.011 0.000 0.242 28 Q C -0.109 175.973 176.000 0.136 0.000 0.932 28 Q CA 0.106 55.986 55.803 0.128 0.000 0.891 28 Q CB 1.872 30.659 28.738 0.082 0.000 1.222 28 Q HN 0.082 nan 8.270 nan 0.000 0.453 29 S N 1.962 117.727 115.700 0.109 0.000 2.599 29 S HA 0.661 5.124 4.470 -0.011 0.000 0.294 29 S C -2.366 172.163 174.600 -0.117 0.000 1.094 29 S CA -1.115 57.076 58.200 -0.014 0.000 0.931 29 S CB 2.159 65.357 63.200 -0.004 0.000 1.093 29 S HN 0.453 nan 8.310 nan 0.000 0.488 30 P HA 0.518 nan 4.420 nan 0.000 0.293 30 P C -0.934 176.085 177.300 -0.468 0.000 1.304 30 P CA -0.398 62.242 63.100 -0.766 0.000 0.767 30 P CB 0.547 31.607 31.700 -1.066 0.000 1.247 31 V N -4.645 114.955 119.914 -0.523 0.000 3.181 31 V HA 0.564 4.678 4.120 -0.011 0.000 0.308 31 V C -1.165 174.778 176.094 -0.252 0.000 1.214 31 V CA -1.057 61.042 62.300 -0.335 0.000 1.053 31 V CB 1.517 33.079 31.823 -0.435 0.000 1.069 31 V HN 0.436 nan 8.190 nan 0.000 0.441 32 D N 1.065 121.340 120.400 -0.208 0.000 2.249 32 D HA 0.468 5.101 4.640 -0.011 0.000 0.246 32 D C -0.316 175.849 176.300 -0.226 0.000 1.114 32 D CA -0.257 53.644 54.000 -0.165 0.000 0.854 32 D CB 0.940 41.665 40.800 -0.125 0.000 1.132 32 D HN 0.673 nan 8.370 nan 0.000 0.461 33 I N 4.382 124.790 120.570 -0.269 0.000 2.301 33 I HA 0.140 4.303 4.170 -0.011 0.000 0.292 33 I C 0.336 176.245 176.117 -0.346 0.000 1.046 33 I CA -0.507 60.544 61.300 -0.416 0.000 1.282 33 I CB 0.687 38.243 38.000 -0.739 0.000 1.409 33 I HN 0.190 nan 8.210 nan 0.000 0.484 34 K N 5.071 125.316 120.400 -0.257 0.000 2.250 34 K HA 0.152 4.465 4.320 -0.011 0.000 0.280 34 K C 1.346 177.854 176.600 -0.154 0.000 1.098 34 K CA -0.200 55.989 56.287 -0.164 0.000 0.916 34 K CB 0.872 33.304 32.500 -0.114 0.000 1.209 34 K HN 0.674 nan 8.250 nan 0.000 0.461 35 T N -1.744 112.738 114.554 -0.119 0.000 2.849 35 T HA -0.225 4.118 4.350 -0.011 0.000 0.270 35 T C 1.922 176.624 174.700 0.004 0.000 1.066 35 T CA 1.809 63.898 62.100 -0.019 0.000 1.130 35 T CB -0.218 68.717 68.868 0.113 0.000 0.864 35 T HN 0.466 nan 8.240 nan 0.000 0.481 36 S N 1.370 117.063 115.700 -0.012 0.000 2.481 36 S HA 0.019 4.482 4.470 -0.011 0.000 0.231 36 S C 1.592 176.181 174.600 -0.019 0.000 0.996 36 S CA 0.519 58.714 58.200 -0.008 0.000 0.942 36 S CB -0.312 62.883 63.200 -0.009 0.000 0.768 36 S HN 0.740 nan 8.310 nan 0.000 0.520 37 E N 1.663 121.841 120.200 -0.037 0.000 2.498 37 E HA 0.095 4.438 4.350 -0.011 0.000 0.203 37 E C 0.019 176.597 176.600 -0.035 0.000 1.013 37 E CA 0.092 56.470 56.400 -0.037 0.000 0.927 37 E CB 0.681 30.351 29.700 -0.050 0.000 1.012 37 E HN 0.703 nan 8.360 nan 0.000 0.482 38 T N -0.137 114.397 114.554 -0.032 0.000 2.918 38 T HA 0.183 4.526 4.350 -0.011 0.000 0.302 38 T C 0.042 174.749 174.700 0.011 0.000 1.045 38 T CA -0.573 61.522 62.100 -0.007 0.000 1.114 38 T CB 1.708 70.601 68.868 0.041 0.000 0.965 38 T HN -0.106 nan 8.240 nan 0.000 0.540 39 K N 1.697 122.110 120.400 0.022 0.000 2.334 39 K HA 0.188 4.501 4.320 -0.011 0.000 0.265 39 K C -0.576 176.033 176.600 0.013 0.000 1.039 39 K CA -0.750 55.547 56.287 0.017 0.000 0.920 39 K CB 0.313 32.818 32.500 0.008 0.000 1.160 39 K HN 0.837 nan 8.250 nan 0.000 0.451 40 H N 2.567 121.580 119.070 -0.095 0.000 2.975 40 H HA 0.043 4.592 4.556 -0.011 0.000 0.303 40 H C -1.164 174.105 175.328 -0.098 0.000 1.023 40 H CA 0.497 56.460 56.048 -0.141 0.000 1.473 40 H CB 0.479 30.149 29.762 -0.154 0.000 1.498 40 H HN 0.576 nan 8.280 nan 0.000 0.549 41 D N 2.585 122.680 120.400 -0.508 0.000 2.308 41 D HA 0.127 4.760 4.640 -0.011 0.000 0.242 41 D C 0.788 176.779 176.300 -0.515 0.000 1.059 41 D CA -0.372 53.391 54.000 -0.395 0.000 0.830 41 D CB 1.195 41.879 40.800 -0.193 0.000 1.161 41 D HN 0.640 nan 8.370 nan 0.000 0.494 42 T N -0.205 114.122 114.554 -0.377 0.000 3.129 42 T HA -0.020 4.323 4.350 -0.011 0.000 0.251 42 T C 1.619 176.237 174.700 -0.136 0.000 1.117 42 T CA 0.481 62.430 62.100 -0.252 0.000 1.034 42 T CB -0.005 68.777 68.868 -0.143 0.000 0.968 42 T HN 0.194 nan 8.240 nan 0.000 0.526 43 S N 0.265 115.891 115.700 -0.124 0.000 2.527 43 S HA 0.281 4.744 4.470 -0.011 0.000 0.222 43 S C 0.635 175.204 174.600 -0.051 0.000 0.985 43 S CA -0.479 57.680 58.200 -0.069 0.000 0.921 43 S CB -0.644 62.522 63.200 -0.056 0.000 0.772 43 S HN 0.576 nan 8.310 nan 0.000 0.529 44 L N 2.837 124.018 121.223 -0.069 0.000 2.319 44 L HA 0.337 4.670 4.340 -0.011 0.000 0.280 44 L C 0.296 177.184 176.870 0.030 0.000 1.099 44 L CA -0.235 54.602 54.840 -0.005 0.000 0.828 44 L CB 0.855 42.901 42.059 -0.022 0.000 1.150 44 L HN 0.099 nan 8.230 nan 0.000 0.442 45 K N 3.932 124.370 120.400 0.064 0.000 2.090 45 K HA 0.456 4.769 4.320 -0.011 0.000 0.249 45 K C -2.331 174.349 176.600 0.133 0.000 0.995 45 K CA -1.784 54.541 56.287 0.064 0.000 0.914 45 K CB 0.700 33.221 32.500 0.034 0.000 1.057 45 K HN 0.238 nan 8.250 nan 0.000 0.462 46 P HA 0.010 nan 4.420 nan 0.000 0.270 46 P C -0.445 176.897 177.300 0.071 0.000 1.223 46 P CA -0.122 63.056 63.100 0.130 0.000 0.785 46 P CB 0.397 32.133 31.700 0.060 0.000 0.923 47 I N 1.050 121.643 120.570 0.039 0.000 2.519 47 I HA 0.155 4.318 4.170 -0.011 0.000 0.287 47 I C 0.728 176.794 176.117 -0.085 0.000 1.047 47 I CA 0.498 61.734 61.300 -0.106 0.000 1.381 47 I CB 0.497 38.368 38.000 -0.215 0.000 1.417 47 I HN 0.240 nan 8.210 nan 0.000 0.540 48 S N 6.259 121.896 115.700 -0.105 0.000 2.605 48 S HA 0.657 5.121 4.470 -0.011 0.000 0.308 48 S C -0.823 173.666 174.600 -0.185 0.000 1.113 48 S CA -0.563 57.566 58.200 -0.118 0.000 1.049 48 S CB 0.828 63.980 63.200 -0.079 0.000 1.001 48 S HN 0.399 nan 8.310 nan 0.000 0.480 49 V N 2.455 122.207 119.914 -0.269 0.000 2.540 49 V HA 0.912 5.025 4.120 -0.011 0.000 0.302 49 V C -0.193 175.586 176.094 -0.526 0.000 1.035 49 V CA -0.587 61.417 62.300 -0.493 0.000 0.873 49 V CB 1.486 32.877 31.823 -0.720 0.000 0.992 49 V HN 0.749 nan 8.190 nan 0.000 0.428 50 S N 4.026 119.414 115.700 -0.520 0.000 2.620 50 S HA 0.676 5.139 4.470 -0.011 0.000 0.244 50 S C -1.450 173.073 174.600 -0.129 0.000 1.192 50 S CA -0.387 57.638 58.200 -0.292 0.000 1.148 50 S CB 0.143 63.263 63.200 -0.133 0.000 1.106 50 S HN 0.684 nan 8.310 nan 0.000 0.474 51 Y N 2.447 122.713 120.300 -0.057 0.000 2.387 51 Y HA 0.527 5.071 4.550 -0.010 0.000 0.336 51 Y C 0.544 176.432 175.900 -0.020 0.000 1.067 51 Y CA -1.830 56.235 58.100 -0.059 0.000 1.114 51 Y CB 0.805 39.198 38.460 -0.112 0.000 1.208 51 Y HN 0.524 nan 8.280 nan 0.000 0.458 52 N N 5.015 123.828 118.700 0.189 0.000 2.426 52 N HA 0.205 4.938 4.740 -0.011 0.000 0.257 52 N C -1.925 173.692 175.510 0.177 0.000 1.002 52 N CA -2.292 50.842 53.050 0.139 0.000 0.942 52 N CB 1.731 40.288 38.487 0.117 0.000 1.112 52 N HN 0.286 nan 8.380 nan 0.000 0.499 53 P HA -0.151 nan 4.420 nan 0.000 0.218 53 P C 0.760 178.180 177.300 0.199 0.000 1.146 53 P CA 0.920 64.129 63.100 0.181 0.000 0.813 53 P CB 0.227 31.994 31.700 0.111 0.000 0.778 54 A N 0.230 123.142 122.820 0.153 0.000 2.172 54 A HA -0.090 4.223 4.320 -0.011 0.000 0.216 54 A C 2.090 179.774 177.584 0.165 0.000 1.154 54 A CA 1.892 54.008 52.037 0.132 0.000 0.701 54 A CB -1.600 17.458 19.000 0.098 0.000 0.789 54 A HN 0.405 nan 8.150 nan 0.000 0.465 55 T N -2.572 112.128 114.554 0.244 0.000 3.088 55 T HA 0.465 4.808 4.350 -0.011 0.000 0.259 55 T C 0.885 175.794 174.700 0.349 0.000 1.122 55 T CA 0.380 62.665 62.100 0.308 0.000 1.095 55 T CB -0.472 68.606 68.868 0.351 0.000 0.930 55 T HN 0.614 nan 8.240 nan 0.000 0.508 56 A N 1.203 124.187 122.820 0.273 0.000 2.511 56 A HA 0.405 4.718 4.320 -0.011 0.000 0.242 56 A C 1.269 178.807 177.584 -0.076 0.000 1.069 56 A CA -0.094 51.855 52.037 -0.147 0.000 0.763 56 A CB 0.304 19.374 19.000 0.116 0.000 1.001 56 A HN 0.447 nan 8.150 nan 0.000 0.498 57 K N 0.586 120.882 120.400 -0.173 0.000 2.509 57 K HA 0.210 4.524 4.320 -0.011 0.000 0.205 57 K C 0.235 176.841 176.600 0.009 0.000 1.336 57 K CA 0.638 56.907 56.287 -0.032 0.000 0.912 57 K CB 0.454 32.955 32.500 0.002 0.000 1.568 57 K HN 0.862 nan 8.250 nan 0.000 0.475 58 E N 0.288 120.475 120.200 -0.021 0.000 2.390 58 E HA 0.284 4.627 4.350 -0.011 0.000 0.280 58 E C -1.921 174.651 176.600 -0.046 0.000 0.992 58 E CA -0.607 55.806 56.400 0.021 0.000 0.790 58 E CB 2.045 31.755 29.700 0.017 0.000 1.248 58 E HN 0.178 nan 8.360 nan 0.000 0.447 59 I N 4.413 124.968 120.570 -0.025 0.000 2.404 59 I HA 0.518 4.682 4.170 -0.011 0.000 0.293 59 I C -1.302 174.800 176.117 -0.026 0.000 0.992 59 I CA -0.726 60.511 61.300 -0.106 0.000 1.149 59 I CB 0.831 38.713 38.000 -0.197 0.000 1.315 59 I HN 0.489 nan 8.210 nan 0.000 0.446 60 I N 6.701 127.276 120.570 0.008 0.000 2.582 60 I HA 0.313 4.476 4.170 -0.011 0.000 0.292 60 I C -0.593 175.517 176.117 -0.011 0.000 1.066 60 I CA -0.827 60.470 61.300 -0.005 0.000 1.053 60 I CB 1.922 39.916 38.000 -0.011 0.000 1.241 60 I HN 0.517 nan 8.210 nan 0.000 0.421 61 N N 5.380 124.056 118.700 -0.040 0.000 2.437 61 N HA 0.144 4.877 4.740 -0.011 0.000 0.243 61 N C 0.184 175.608 175.510 -0.143 0.000 1.041 61 N CA -0.236 52.781 53.050 -0.056 0.000 0.940 61 N CB 1.610 40.069 38.487 -0.047 0.000 1.133 61 N HN 0.533 nan 8.380 nan 0.000 0.506 62 V N 1.739 121.482 119.914 -0.285 0.000 3.331 62 V HA 0.436 4.549 4.120 -0.011 0.000 0.332 62 V C 1.399 177.281 176.094 -0.353 0.000 1.341 62 V CA 0.336 62.418 62.300 -0.364 0.000 1.218 62 V CB -0.452 31.011 31.823 -0.601 0.000 1.152 62 V HN 0.739 nan 8.190 nan 0.000 0.445 63 G N 2.432 111.086 108.800 -0.244 0.000 3.206 63 G HA2 -0.409 3.545 3.960 -0.011 0.000 0.217 63 G HA3 -0.409 3.545 3.960 -0.011 0.000 0.217 63 G C 0.760 175.575 174.900 -0.142 0.000 1.350 63 G CA 1.237 46.236 45.100 -0.168 0.000 0.836 63 G HN 1.095 nan 8.290 nan 0.000 0.548 64 H N -0.108 118.847 119.070 -0.191 0.000 2.575 64 H HA 0.730 5.279 4.556 -0.011 0.000 0.267 64 H C 0.974 176.210 175.328 -0.153 0.000 0.966 64 H CA 1.248 57.214 56.048 -0.135 0.000 1.165 64 H CB 0.378 30.050 29.762 -0.149 0.000 1.433 64 H HN 0.885 nan 8.280 nan 0.000 0.544 65 S N -0.637 114.739 115.700 -0.539 0.000 2.671 65 S HA 0.463 4.927 4.470 -0.011 0.000 0.270 65 S C -2.035 172.428 174.600 -0.227 0.000 1.166 65 S CA -0.567 57.426 58.200 -0.346 0.000 0.868 65 S CB 0.073 62.955 63.200 -0.531 0.000 1.190 65 S HN 0.409 nan 8.310 nan 0.000 0.494 66 F N 0.391 120.235 119.950 -0.176 0.000 2.588 66 F HA 0.820 5.340 4.527 -0.012 0.000 0.310 66 F C -0.880 174.906 175.800 -0.024 0.000 1.082 66 F CA -0.671 57.226 58.000 -0.172 0.000 0.929 66 F CB 1.094 40.063 39.000 -0.052 0.000 1.254 66 F HN 0.666 nan 8.300 nan 0.000 0.455 67 H N 1.231 120.262 119.070 -0.065 0.000 2.572 67 H HA 0.709 5.262 4.556 -0.006 0.000 0.359 67 H C -1.341 173.862 175.328 -0.209 0.000 1.134 67 H CA -1.456 54.481 56.048 -0.184 0.000 1.187 67 H CB 2.645 32.349 29.762 -0.097 0.000 1.597 67 H HN 0.593 nan 8.280 nan 0.000 0.524 68 V N 3.919 123.629 119.914 -0.340 0.000 2.313 68 V HA 0.135 4.249 4.120 -0.011 0.000 0.278 68 V C -0.233 175.645 176.094 -0.359 0.000 1.017 68 V CA -0.854 61.099 62.300 -0.579 0.000 0.823 68 V CB 0.751 31.800 31.823 -1.291 0.000 1.010 68 V HN 0.723 nan 8.190 nan 0.000 0.443 69 N N 3.469 122.044 118.700 -0.208 0.000 2.489 69 N HA 0.664 5.397 4.740 -0.011 0.000 0.284 69 N C -0.937 174.476 175.510 -0.161 0.000 1.158 69 N CA -0.226 52.817 53.050 -0.012 0.000 0.965 69 N CB 1.775 40.312 38.487 0.083 0.000 1.195 69 N HN 0.374 nan 8.380 nan 0.000 0.506 70 F N -0.169 119.842 119.950 0.102 0.000 2.577 70 F HA 0.296 4.818 4.527 -0.010 0.000 0.318 70 F C 0.622 176.512 175.800 0.151 0.000 1.065 70 F CA -0.894 57.182 58.000 0.125 0.000 0.929 70 F CB 1.173 40.226 39.000 0.088 0.000 1.237 70 F HN 0.213 nan 8.300 nan 0.000 0.468 71 E N 1.466 121.849 120.200 0.304 0.000 2.366 71 E HA 0.102 4.445 4.350 -0.011 0.000 0.266 71 E C -0.667 176.090 176.600 0.261 0.000 1.015 71 E CA 0.149 56.687 56.400 0.231 0.000 0.906 71 E CB 0.416 30.221 29.700 0.174 0.000 0.979 71 E HN 0.460 nan 8.360 nan 0.000 0.443 72 D N 2.022 122.584 120.400 0.270 0.000 2.891 72 D HA -0.020 4.614 4.640 -0.011 0.000 0.312 72 D C 0.193 176.665 176.300 0.287 0.000 1.354 72 D CA -0.379 53.809 54.000 0.314 0.000 0.838 72 D CB -0.537 40.587 40.800 0.540 0.000 1.117 72 D HN 0.452 nan 8.370 nan 0.000 0.473 73 N N 0.156 118.970 118.700 0.190 0.000 2.424 73 N HA -0.001 4.733 4.740 -0.011 0.000 0.178 73 N C -0.203 175.374 175.510 0.113 0.000 1.060 73 N CA 0.311 53.453 53.050 0.154 0.000 0.901 73 N CB 0.230 38.784 38.487 0.113 0.000 0.979 73 N HN 0.250 nan 8.380 nan 0.000 0.451 74 D N -2.138 118.312 120.400 0.084 0.000 2.825 74 D HA 0.193 4.826 4.640 -0.011 0.000 0.327 74 D C -0.943 175.355 176.300 -0.004 0.000 1.277 74 D CA -0.891 53.130 54.000 0.035 0.000 0.950 74 D CB -0.060 40.762 40.800 0.037 0.000 1.438 74 D HN -0.191 nan 8.370 nan 0.000 0.526 75 N N -0.367 118.319 118.700 -0.023 0.000 2.575 75 N HA 0.171 4.904 4.740 -0.011 0.000 0.275 75 N C 0.550 176.060 175.510 0.000 0.000 1.202 75 N CA -0.019 53.007 53.050 -0.040 0.000 0.945 75 N CB 0.242 38.689 38.487 -0.066 0.000 1.247 75 N HN 0.291 nan 8.380 nan 0.000 0.510 76 R N -0.294 120.224 120.500 0.031 0.000 2.148 76 R HA 0.097 4.430 4.340 -0.011 0.000 0.223 76 R C -0.046 176.300 176.300 0.077 0.000 1.088 76 R CA 0.736 56.867 56.100 0.053 0.000 0.985 76 R CB 0.249 30.593 30.300 0.073 0.000 0.880 76 R HN -0.041 nan 8.270 nan 0.000 0.451 77 S N 0.565 116.316 115.700 0.086 0.000 2.707 77 S HA 0.393 4.856 4.470 -0.011 0.000 0.312 77 S C -0.633 174.069 174.600 0.170 0.000 1.116 77 S CA -0.814 57.487 58.200 0.168 0.000 1.078 77 S CB 1.801 65.046 63.200 0.074 0.000 0.997 77 S HN 0.118 nan 8.310 nan 0.000 0.477 78 V N 1.217 121.251 119.914 0.200 0.000 3.130 78 V HA 0.871 4.984 4.120 -0.011 0.000 0.310 78 V C -1.344 174.804 176.094 0.091 0.000 1.158 78 V CA -1.182 61.193 62.300 0.125 0.000 1.029 78 V CB 1.865 33.686 31.823 -0.004 0.000 1.057 78 V HN 0.609 nan 8.190 nan 0.000 0.436 79 L N 1.663 122.883 121.223 -0.006 0.000 2.365 79 L HA 0.895 5.228 4.340 -0.011 0.000 0.273 79 L C -0.472 176.329 176.870 -0.115 0.000 1.000 79 L CA -0.015 54.726 54.840 -0.166 0.000 0.819 79 L CB 1.530 43.268 42.059 -0.536 0.000 1.284 79 L HN 0.970 nan 8.230 nan 0.000 0.418 80 K N 2.796 123.154 120.400 -0.070 0.000 2.499 80 K HA 0.888 5.201 4.320 -0.011 0.000 0.277 80 K C -0.352 176.272 176.600 0.041 0.000 1.025 80 K CA -0.638 55.662 56.287 0.022 0.000 0.900 80 K CB 1.740 34.237 32.500 -0.004 0.000 1.494 80 K HN 0.991 nan 8.250 nan 0.000 0.442 81 G N -0.078 108.766 108.800 0.074 0.000 2.542 81 G HA2 0.111 4.065 3.960 -0.011 0.000 0.235 81 G HA3 0.111 4.065 3.960 -0.011 0.000 0.235 81 G C 0.487 175.380 174.900 -0.012 0.000 1.286 81 G CA -0.010 45.108 45.100 0.030 0.000 0.904 81 G HN 1.358 nan 8.290 nan 0.000 0.577 82 G N -0.462 108.303 108.800 -0.058 0.000 2.611 82 G HA2 -0.064 3.889 3.960 -0.011 0.000 0.301 82 G HA3 -0.064 3.889 3.960 -0.011 0.000 0.301 82 G C -0.392 174.406 174.900 -0.170 0.000 1.233 82 G CA 1.833 46.846 45.100 -0.146 0.000 0.993 82 G HN 1.588 nan 8.290 nan 0.000 0.553 83 P HA 0.311 nan 4.420 nan 0.000 0.262 83 P C -0.120 176.955 177.300 -0.376 0.000 1.304 83 P CA 0.064 62.931 63.100 -0.389 0.000 0.859 83 P CB 0.055 31.506 31.700 -0.416 0.000 1.310 84 F N 1.280 121.217 119.950 -0.022 0.000 2.385 84 F HA 0.256 4.776 4.527 -0.011 0.000 0.336 84 F C 1.957 177.780 175.800 0.038 0.000 1.100 84 F CA -0.507 57.510 58.000 0.029 0.000 1.116 84 F CB 0.918 39.937 39.000 0.032 0.000 1.166 84 F HN -0.158 nan 8.300 nan 0.000 0.511 85 S N -1.493 114.364 115.700 0.261 0.000 2.514 85 S HA 0.177 4.640 4.470 -0.011 0.000 0.223 85 S C 0.012 174.673 174.600 0.102 0.000 1.046 85 S CA -0.245 58.033 58.200 0.130 0.000 0.914 85 S CB -0.013 63.236 63.200 0.083 0.000 0.807 85 S HN 0.495 nan 8.310 nan 0.000 0.497 86 D N 2.183 122.662 120.400 0.132 0.000 2.277 86 D HA 0.407 5.040 4.640 -0.011 0.000 0.250 86 D C -0.702 175.588 176.300 -0.016 0.000 1.032 86 D CA -0.097 53.895 54.000 -0.014 0.000 0.947 86 D CB 1.806 42.512 40.800 -0.156 0.000 1.159 86 D HN 0.205 nan 8.370 nan 0.000 0.460 87 S N 0.734 116.356 115.700 -0.129 0.000 2.523 87 S HA 0.256 4.719 4.470 -0.011 0.000 0.275 87 S C -1.080 173.352 174.600 -0.279 0.000 1.281 87 S CA -0.420 57.706 58.200 -0.123 0.000 1.050 87 S CB -0.016 63.108 63.200 -0.127 0.000 0.937 87 S HN 0.196 nan 8.310 nan 0.000 0.492 88 Y N 3.032 123.136 120.300 -0.326 0.000 2.341 88 Y HA 0.450 4.993 4.550 -0.012 0.000 0.337 88 Y C 0.627 176.373 175.900 -0.257 0.000 1.014 88 Y CA -0.750 57.135 58.100 -0.359 0.000 1.111 88 Y CB 1.151 39.310 38.460 -0.501 0.000 1.194 88 Y HN 0.606 nan 8.280 nan 0.000 0.462 89 R N 3.779 124.110 120.500 -0.281 0.000 2.254 89 R HA 0.400 4.733 4.340 -0.011 0.000 0.318 89 R C -0.896 175.380 176.300 -0.040 0.000 1.031 89 R CA -0.875 55.053 56.100 -0.286 0.000 0.905 89 R CB 0.536 30.393 30.300 -0.739 0.000 1.050 89 R HN 0.756 nan 8.270 nan 0.000 0.456 90 L N 5.746 126.980 121.223 0.019 0.000 2.483 90 L HA 0.113 4.446 4.340 -0.011 0.000 0.276 90 L C -0.155 176.710 176.870 -0.008 0.000 1.213 90 L CA 0.872 55.551 54.840 -0.268 0.000 0.843 90 L CB 0.451 42.127 42.059 -0.638 0.000 1.107 90 L HN 0.866 nan 8.230 nan 0.000 0.487 91 F N 0.749 120.598 119.950 -0.169 0.000 2.953 91 F HA 0.433 4.952 4.527 -0.012 0.000 0.382 91 F C -0.120 175.792 175.800 0.186 0.000 0.965 91 F CA -0.118 57.953 58.000 0.118 0.000 1.081 91 F CB -0.265 38.907 39.000 0.286 0.000 1.132 91 F HN 0.549 nan 8.300 nan 0.000 0.567 92 Q N 1.009 120.484 119.800 -0.542 0.000 2.721 92 Q HA 0.458 4.791 4.340 -0.011 0.000 0.282 92 Q C -2.199 173.600 176.000 -0.335 0.000 0.932 92 Q CA -0.810 54.820 55.803 -0.288 0.000 0.816 92 Q CB 2.674 31.174 28.738 -0.396 0.000 1.506 92 Q HN 0.310 nan 8.270 nan 0.000 0.399 93 F N 1.163 120.982 119.950 -0.218 0.000 2.601 93 F HA 0.812 5.334 4.527 -0.009 0.000 0.309 93 F C -1.219 174.363 175.800 -0.364 0.000 1.089 93 F CA -0.424 57.353 58.000 -0.372 0.000 0.940 93 F CB 1.483 40.334 39.000 -0.248 0.000 1.273 93 F HN 0.737 nan 8.300 nan 0.000 0.450 94 H N -0.110 118.809 119.070 -0.253 0.000 2.883 94 H HA 0.646 5.197 4.556 -0.010 0.000 0.277 94 H C -2.181 172.756 175.328 -0.650 0.000 1.451 94 H CA -1.015 54.729 56.048 -0.506 0.000 1.157 94 H CB 1.702 31.263 29.762 -0.335 0.000 1.851 94 H HN 0.643 nan 8.280 nan 0.000 0.566 95 F N -0.535 119.364 119.950 -0.085 0.000 2.664 95 F HA 0.560 5.080 4.527 -0.012 0.000 0.329 95 F C 0.065 175.746 175.800 -0.198 0.000 1.090 95 F CA -0.696 57.276 58.000 -0.047 0.000 0.978 95 F CB 1.827 40.757 39.000 -0.117 0.000 1.378 95 F HN 0.419 nan 8.300 nan 0.000 0.495 96 H N -0.732 118.474 119.070 0.227 0.000 2.851 96 H HA 0.398 4.948 4.556 -0.009 0.000 0.372 96 H C -1.647 173.795 175.328 0.191 0.000 1.158 96 H CA -0.874 55.148 56.048 -0.043 0.000 1.159 96 H CB 2.558 32.304 29.762 -0.028 0.000 1.757 96 H HN 0.776 nan 8.280 nan 0.000 0.546 97 W N 0.924 122.317 121.300 0.156 0.000 2.988 97 W HA 0.671 5.318 4.660 -0.021 0.000 0.355 97 W C -0.978 175.582 176.519 0.067 0.000 1.233 97 W CA -1.216 56.209 57.345 0.133 0.000 1.176 97 W CB 0.448 30.022 29.460 0.190 0.000 1.477 97 W HN 0.735 nan 8.180 nan 0.000 0.582 98 G N -0.162 108.769 108.800 0.218 0.000 2.735 98 G HA2 0.437 4.390 3.960 -0.011 0.000 0.301 98 G HA3 0.437 4.390 3.960 -0.011 0.000 0.301 98 G C -0.045 174.889 174.900 0.057 0.000 1.279 98 G CA -0.443 44.609 45.100 -0.081 0.000 1.019 98 G HN 0.586 nan 8.290 nan 0.000 0.497 99 S N -1.025 114.716 115.700 0.068 0.000 2.382 99 S HA 0.005 4.468 4.470 -0.011 0.000 0.228 99 S C 1.377 176.062 174.600 0.141 0.000 1.027 99 S CA 1.614 59.957 58.200 0.238 0.000 0.991 99 S CB -0.322 63.083 63.200 0.342 0.000 0.823 99 S HN 1.077 nan 8.310 nan 0.000 0.469 100 T N -1.164 113.416 114.554 0.043 0.000 2.838 100 T HA 0.429 4.772 4.350 -0.011 0.000 0.292 100 T C 0.262 174.959 174.700 -0.005 0.000 1.113 100 T CA -0.913 61.233 62.100 0.077 0.000 1.008 100 T CB 0.926 69.900 68.868 0.177 0.000 1.259 100 T HN -0.164 nan 8.240 nan 0.000 0.520 101 N N 0.601 119.329 118.700 0.047 0.000 2.289 101 N HA -0.107 4.627 4.740 -0.011 0.000 0.184 101 N C 1.591 177.146 175.510 0.074 0.000 1.016 101 N CA 1.131 54.211 53.050 0.050 0.000 0.872 101 N CB -0.420 38.097 38.487 0.050 0.000 0.973 101 N HN 0.833 nan 8.380 nan 0.000 0.433 102 E N 0.753 121.032 120.200 0.132 0.000 2.171 102 E HA -0.193 4.150 4.350 -0.011 0.000 0.197 102 E C 0.068 176.795 176.600 0.212 0.000 0.997 102 E CA 1.073 57.571 56.400 0.164 0.000 0.810 102 E CB 0.075 29.890 29.700 0.192 0.000 0.738 102 E HN 0.581 nan 8.360 nan 0.000 0.467 103 H N -4.116 114.984 119.070 0.050 0.000 2.943 103 H HA 0.564 5.113 4.556 -0.011 0.000 0.323 103 H C 0.649 176.052 175.328 0.126 0.000 1.296 103 H CA -0.240 55.843 56.048 0.059 0.000 1.155 103 H CB 1.512 31.289 29.762 0.024 0.000 1.882 103 H HN 0.021 nan 8.280 nan 0.000 0.553 104 G N 0.114 108.955 108.800 0.070 0.000 3.611 104 G HA2 -0.137 3.816 3.960 -0.011 0.000 0.217 104 G HA3 -0.137 3.816 3.960 -0.011 0.000 0.217 104 G C 0.179 175.187 174.900 0.181 0.000 1.023 104 G CA 0.233 45.383 45.100 0.085 0.000 0.887 104 G HN 1.001 nan 8.290 nan 0.000 0.420 105 S N 0.472 116.300 115.700 0.213 0.000 2.600 105 S HA 0.560 5.024 4.470 -0.011 0.000 0.265 105 S C 0.831 175.515 174.600 0.140 0.000 1.325 105 S CA 0.696 59.032 58.200 0.226 0.000 1.002 105 S CB 1.952 65.338 63.200 0.310 0.000 0.921 105 S HN 0.371 nan 8.310 nan 0.000 0.554 106 E N 0.385 120.645 120.200 0.101 0.000 2.110 106 E HA 0.058 4.401 4.350 -0.011 0.000 0.193 106 E C -0.071 176.479 176.600 -0.083 0.000 0.950 106 E CA 0.385 56.766 56.400 -0.033 0.000 0.840 106 E CB -0.173 29.446 29.700 -0.135 0.000 0.809 106 E HN 0.758 nan 8.360 nan 0.000 0.465 107 H N 0.644 119.715 119.070 0.001 0.000 2.607 107 H HA 0.169 4.718 4.556 -0.011 0.000 0.367 107 H C 0.078 175.436 175.328 0.050 0.000 1.181 107 H CA 0.490 56.522 56.048 -0.027 0.000 1.402 107 H CB 0.987 30.733 29.762 -0.025 0.000 1.474 107 H HN 0.019 nan 8.280 nan 0.000 0.596 108 T N -1.258 113.366 114.554 0.117 0.000 2.903 108 T HA 0.607 4.950 4.350 -0.011 0.000 0.299 108 T C -1.052 173.681 174.700 0.055 0.000 1.093 108 T CA -1.000 61.173 62.100 0.121 0.000 1.002 108 T CB 1.107 69.998 68.868 0.038 0.000 1.127 108 T HN 0.279 nan 8.240 nan 0.000 0.488 109 V N 2.522 122.503 119.914 0.112 0.000 2.378 109 V HA 0.384 4.498 4.120 -0.011 0.000 0.288 109 V C -0.292 175.813 176.094 0.018 0.000 1.016 109 V CA -0.595 61.706 62.300 0.003 0.000 0.840 109 V CB 0.910 32.793 31.823 0.100 0.000 0.994 109 V HN 1.141 nan 8.190 nan 0.000 0.431 110 D N 4.424 124.791 120.400 -0.055 0.000 2.708 110 D HA -0.208 4.426 4.640 -0.011 0.000 0.236 110 D C 1.374 177.662 176.300 -0.020 0.000 1.146 110 D CA 1.652 55.633 54.000 -0.032 0.000 0.662 110 D CB -0.948 39.856 40.800 0.006 0.000 1.059 110 D HN 1.396 nan 8.370 nan 0.000 0.428 111 G N -2.044 106.737 108.800 -0.031 0.000 2.212 111 G HA2 -0.366 3.587 3.960 -0.011 0.000 0.266 111 G HA3 -0.366 3.587 3.960 -0.011 0.000 0.266 111 G C 0.483 175.364 174.900 -0.032 0.000 0.978 111 G CA 0.323 45.404 45.100 -0.033 0.000 0.632 111 G HN 0.613 nan 8.290 nan 0.000 0.537 112 V N 1.589 121.490 119.914 -0.022 0.000 2.488 112 V HA 0.385 4.498 4.120 -0.011 0.000 0.277 112 V C 0.656 176.666 176.094 -0.139 0.000 1.046 112 V CA 0.072 62.313 62.300 -0.099 0.000 0.986 112 V CB 1.279 33.038 31.823 -0.106 0.000 0.989 112 V HN 0.345 nan 8.190 nan 0.000 0.475 113 K N 4.682 124.964 120.400 -0.196 0.000 2.156 113 K HA 0.552 4.866 4.320 -0.011 0.000 0.271 113 K C -1.126 175.300 176.600 -0.290 0.000 0.995 113 K CA -0.412 55.811 56.287 -0.106 0.000 0.890 113 K CB 1.312 33.811 32.500 -0.002 0.000 1.073 113 K HN 0.511 nan 8.250 nan 0.000 0.454 114 Y N -0.180 120.189 120.300 0.114 0.000 2.565 114 Y HA 0.093 4.636 4.550 -0.012 0.000 0.325 114 Y C 1.651 177.629 175.900 0.129 0.000 1.221 114 Y CA -0.356 57.817 58.100 0.123 0.000 1.316 114 Y CB 1.348 39.890 38.460 0.138 0.000 1.404 114 Y HN 0.588 nan 8.280 nan 0.000 0.527 115 S N -0.115 115.757 115.700 0.287 0.000 2.436 115 S HA 0.330 4.793 4.470 -0.011 0.000 0.228 115 S C 0.271 175.029 174.600 0.263 0.000 1.014 115 S CA 0.788 59.113 58.200 0.209 0.000 0.950 115 S CB -0.085 63.220 63.200 0.174 0.000 0.784 115 S HN 0.661 nan 8.310 nan 0.000 0.504 116 A N 0.398 123.412 122.820 0.325 0.000 2.536 116 A HA 0.755 5.069 4.320 -0.011 0.000 0.293 116 A C -1.571 176.228 177.584 0.357 0.000 1.119 116 A CA -0.711 51.559 52.037 0.387 0.000 0.654 116 A CB 1.140 20.434 19.000 0.490 0.000 1.291 116 A HN 0.126 nan 8.150 nan 0.000 0.439 117 E N -0.482 119.939 120.200 0.369 0.000 2.335 117 E HA 0.511 4.855 4.350 -0.011 0.000 0.280 117 E C -2.108 174.623 176.600 0.218 0.000 0.918 117 E CA -0.631 55.926 56.400 0.262 0.000 0.765 117 E CB 1.929 31.731 29.700 0.170 0.000 1.218 117 E HN 0.846 nan 8.360 nan 0.000 0.425 118 L N 4.023 125.357 121.223 0.186 0.000 2.309 118 L HA 0.480 4.814 4.340 -0.011 0.000 0.282 118 L C -1.511 175.385 176.870 0.043 0.000 1.036 118 L CA -0.066 54.771 54.840 -0.005 0.000 0.806 118 L CB 1.135 43.228 42.059 0.057 0.000 1.220 118 L HN 0.631 nan 8.230 nan 0.000 0.429 119 H N 3.820 122.776 119.070 -0.189 0.000 2.589 119 H HA 0.589 5.139 4.556 -0.011 0.000 0.335 119 H C -1.177 173.934 175.328 -0.362 0.000 1.019 119 H CA -1.130 54.803 56.048 -0.192 0.000 1.213 119 H CB 1.912 31.538 29.762 -0.227 0.000 1.472 119 H HN 0.439 nan 8.280 nan 0.000 0.508 120 V N 3.055 122.901 119.914 -0.113 0.000 2.334 120 V HA 0.476 4.589 4.120 -0.011 0.000 0.281 120 V C 0.066 175.943 176.094 -0.363 0.000 1.016 120 V CA -0.665 61.489 62.300 -0.242 0.000 0.832 120 V CB 0.977 32.729 31.823 -0.118 0.000 0.999 120 V HN 0.845 nan 8.190 nan 0.000 0.439 121 A N 4.365 126.795 122.820 -0.649 0.000 2.312 121 A HA 0.911 5.224 4.320 -0.011 0.000 0.328 121 A C -0.694 176.391 177.584 -0.831 0.000 1.158 121 A CA -0.326 51.319 52.037 -0.653 0.000 0.821 121 A CB 0.588 19.127 19.000 -0.770 0.000 1.170 121 A HN 0.971 nan 8.150 nan 0.000 0.490 122 H N 0.154 119.246 119.070 0.037 0.000 2.980 122 H HA 0.680 5.229 4.556 -0.010 0.000 0.367 122 H C -0.930 174.729 175.328 0.553 0.000 1.206 122 H CA -0.658 55.578 56.048 0.314 0.000 1.126 122 H CB 1.070 30.858 29.762 0.045 0.000 1.838 122 H HN 0.886 nan 8.280 nan 0.000 0.552 123 W N 0.499 122.053 121.300 0.425 0.000 2.844 123 W HA 0.435 5.089 4.660 -0.011 0.000 0.340 123 W C -0.772 175.745 176.519 -0.004 0.000 1.093 123 W CA -0.887 56.568 57.345 0.183 0.000 1.212 123 W CB 1.101 30.508 29.460 -0.088 0.000 1.422 123 W HN 0.477 nan 8.180 nan 0.000 0.515 124 N N 2.217 120.921 118.700 0.006 0.000 2.410 124 N HA -0.038 4.695 4.740 -0.011 0.000 0.281 124 N C 1.035 176.418 175.510 -0.213 0.000 1.241 124 N CA 0.539 53.257 53.050 -0.555 0.000 0.998 124 N CB 0.614 38.851 38.487 -0.417 0.000 1.376 124 N HN 0.456 nan 8.380 nan 0.000 0.490 125 S N 1.646 117.007 115.700 -0.566 0.000 2.593 125 S HA 0.091 4.555 4.470 -0.011 0.000 0.217 125 S C 1.567 176.008 174.600 -0.264 0.000 0.966 125 S CA 0.191 58.112 58.200 -0.466 0.000 0.914 125 S CB 0.262 62.967 63.200 -0.826 0.000 0.776 125 S HN 0.457 nan 8.310 nan 0.000 0.523 126 A N 2.220 124.840 122.820 -0.333 0.000 1.935 126 A HA 0.224 4.537 4.320 -0.011 0.000 0.214 126 A C 2.169 179.585 177.584 -0.279 0.000 1.178 126 A CA 0.653 52.529 52.037 -0.269 0.000 0.640 126 A CB -0.113 18.721 19.000 -0.277 0.000 0.825 126 A HN 0.498 nan 8.150 nan 0.000 0.447 127 K N -2.161 117.979 120.400 -0.433 0.000 2.365 127 K HA 0.209 4.523 4.320 -0.011 0.000 0.195 127 K C -0.637 175.509 176.600 -0.756 0.000 1.079 127 K CA 0.180 56.068 56.287 -0.664 0.000 0.979 127 K CB 0.316 32.211 32.500 -1.007 0.000 0.929 127 K HN 0.484 nan 8.250 nan 0.000 0.523 128 Y N -0.465 119.861 120.300 0.043 0.000 2.587 128 Y HA 0.229 4.772 4.550 -0.011 0.000 0.337 128 Y C 1.223 177.245 175.900 0.203 0.000 1.065 128 Y CA -1.105 57.050 58.100 0.091 0.000 1.126 128 Y CB 1.707 40.215 38.460 0.079 0.000 1.279 128 Y HN -0.242 nan 8.280 nan 0.000 0.489 129 S N -0.256 115.601 115.700 0.262 0.000 2.503 129 S HA 0.119 4.582 4.470 -0.011 0.000 0.217 129 S C 0.072 174.680 174.600 0.013 0.000 0.999 129 S CA 0.441 58.747 58.200 0.178 0.000 0.914 129 S CB -0.058 63.186 63.200 0.073 0.000 0.782 129 S HN 0.644 nan 8.310 nan 0.000 0.520 130 S N -0.098 115.385 115.700 -0.363 0.000 2.588 130 S HA 0.491 4.955 4.470 -0.011 0.000 0.269 130 S C 0.194 173.960 174.600 -1.391 0.000 1.157 130 S CA -0.827 56.793 58.200 -0.967 0.000 0.824 130 S CB 0.912 63.827 63.200 -0.475 0.000 1.126 130 S HN 0.003 nan 8.310 nan 0.000 0.464 131 L N 1.844 122.041 121.223 -1.709 0.000 2.046 131 L HA 0.172 4.506 4.340 -0.011 0.000 0.208 131 L C 2.651 179.109 176.870 -0.687 0.000 1.077 131 L CA 2.811 56.823 54.840 -1.379 0.000 0.747 131 L CB -1.395 39.921 42.059 -1.239 0.000 0.896 131 L HN 0.996 nan 8.230 nan 0.000 0.432 132 A N -0.590 121.920 122.820 -0.517 0.000 1.917 132 A HA -0.317 3.996 4.320 -0.011 0.000 0.219 132 A C 2.356 179.763 177.584 -0.295 0.000 1.182 132 A CA 2.097 53.949 52.037 -0.309 0.000 0.633 132 A CB -0.834 18.029 19.000 -0.228 0.000 0.819 132 A HN 0.702 nan 8.150 nan 0.000 0.448 133 E N -0.334 119.668 120.200 -0.330 0.000 2.046 133 E HA -0.052 4.291 4.350 -0.011 0.000 0.190 133 E C 2.100 178.428 176.600 -0.453 0.000 0.982 133 E CA 0.978 57.194 56.400 -0.306 0.000 0.800 133 E CB -0.290 29.291 29.700 -0.199 0.000 0.756 133 E HN 0.498 nan 8.360 nan 0.000 0.449 134 A N 1.189 123.737 122.820 -0.453 0.000 2.015 134 A HA -0.009 4.304 4.320 -0.011 0.000 0.219 134 A C 2.383 179.775 177.584 -0.321 0.000 1.163 134 A CA 1.447 53.193 52.037 -0.486 0.000 0.646 134 A CB -0.689 18.303 19.000 -0.013 0.000 0.806 134 A HN 0.426 nan 8.150 nan 0.000 0.448 135 A N 0.350 123.014 122.820 -0.260 0.000 1.986 135 A HA -0.132 4.182 4.320 -0.011 0.000 0.220 135 A C 2.198 179.687 177.584 -0.157 0.000 1.171 135 A CA 2.242 54.207 52.037 -0.120 0.000 0.640 135 A CB -0.681 18.292 19.000 -0.046 0.000 0.811 135 A HN 1.105 nan 8.150 nan 0.000 0.451 136 S N -1.784 113.683 115.700 -0.389 0.000 2.568 136 S HA 0.267 4.730 4.470 -0.011 0.000 0.232 136 S C 0.217 174.604 174.600 -0.355 0.000 0.975 136 S CA -0.593 57.262 58.200 -0.574 0.000 0.949 136 S CB 0.254 62.972 63.200 -0.803 0.000 0.829 136 S HN 0.270 nan 8.310 nan 0.000 0.479 137 K N 1.489 121.701 120.400 -0.314 0.000 2.172 137 K HA 0.599 4.912 4.320 -0.011 0.000 0.276 137 K C 1.228 177.791 176.600 -0.060 0.000 1.013 137 K CA 0.089 56.234 56.287 -0.238 0.000 0.913 137 K CB 1.293 33.492 32.500 -0.502 0.000 1.055 137 K HN 0.135 nan 8.250 nan 0.000 0.461 138 A N 2.310 125.134 122.820 0.007 0.000 1.948 138 A HA -0.203 4.111 4.320 -0.011 0.000 0.220 138 A C 0.971 178.624 177.584 0.115 0.000 1.177 138 A CA 2.259 54.332 52.037 0.061 0.000 0.636 138 A CB -0.338 18.704 19.000 0.069 0.000 0.815 138 A HN 0.787 nan 8.150 nan 0.000 0.449 139 D N -1.810 118.695 120.400 0.175 0.000 2.501 139 D HA 0.248 4.881 4.640 -0.011 0.000 0.226 139 D C 1.195 177.712 176.300 0.361 0.000 1.198 139 D CA 0.558 54.719 54.000 0.267 0.000 0.830 139 D CB -0.656 40.305 40.800 0.268 0.000 1.014 139 D HN 0.225 nan 8.370 nan 0.000 0.496 140 G N 0.356 109.304 108.800 0.248 0.000 2.408 140 G HA2 0.120 4.073 3.960 -0.011 0.000 0.215 140 G HA3 0.120 4.073 3.960 -0.011 0.000 0.215 140 G C 0.700 175.801 174.900 0.334 0.000 1.156 140 G CA 0.240 45.484 45.100 0.240 0.000 0.793 140 G HN 0.270 nan 8.290 nan 0.000 0.535 141 L N -0.059 121.313 121.223 0.248 0.000 2.333 141 L HA 0.764 5.097 4.340 -0.011 0.000 0.269 141 L C -0.485 176.375 176.870 -0.017 0.000 1.010 141 L CA -1.109 53.856 54.840 0.208 0.000 0.818 141 L CB 2.391 44.512 42.059 0.104 0.000 1.306 141 L HN 0.052 nan 8.230 nan 0.000 0.430 142 A N 1.972 124.707 122.820 -0.143 0.000 2.375 142 A HA 0.758 5.072 4.320 -0.011 0.000 0.295 142 A C -1.191 176.231 177.584 -0.271 0.000 1.066 142 A CA -0.432 51.339 52.037 -0.443 0.000 0.722 142 A CB 1.569 19.870 19.000 -1.164 0.000 1.206 142 A HN 0.349 nan 8.150 nan 0.000 0.435 143 V N 3.857 123.468 119.914 -0.504 0.000 2.531 143 V HA 0.427 4.540 4.120 -0.011 0.000 0.301 143 V C -0.258 175.650 176.094 -0.309 0.000 1.034 143 V CA -0.341 61.636 62.300 -0.537 0.000 0.865 143 V CB 1.687 32.779 31.823 -1.217 0.000 0.995 143 V HN 0.791 nan 8.190 nan 0.000 0.424 144 I N 3.783 124.322 120.570 -0.053 0.000 2.342 144 I HA 0.563 4.726 4.170 -0.011 0.000 0.291 144 I C 0.863 177.108 176.117 0.214 0.000 1.010 144 I CA 0.062 61.407 61.300 0.075 0.000 1.308 144 I CB 1.431 39.481 38.000 0.083 0.000 1.400 144 I HN 0.752 nan 8.210 nan 0.000 0.488 145 G N 5.690 114.688 108.800 0.332 0.000 2.416 145 G HA2 0.601 4.554 3.960 -0.011 0.000 0.324 145 G HA3 0.601 4.554 3.960 -0.011 0.000 0.324 145 G C -1.033 174.029 174.900 0.271 0.000 1.194 145 G CA -0.305 45.064 45.100 0.448 0.000 0.922 145 G HN 0.351 nan 8.290 nan 0.000 0.467 146 V N 3.634 123.694 119.914 0.245 0.000 2.483 146 V HA 0.339 4.452 4.120 -0.011 0.000 0.297 146 V C 0.145 176.333 176.094 0.156 0.000 1.027 146 V CA -0.660 61.736 62.300 0.160 0.000 0.855 146 V CB 1.481 33.380 31.823 0.127 0.000 0.995 146 V HN 0.650 nan 8.190 nan 0.000 0.424 147 L N 5.550 126.822 121.223 0.081 0.000 2.416 147 L HA 0.434 4.767 4.340 -0.011 0.000 0.272 147 L C 0.034 176.918 176.870 0.023 0.000 1.161 147 L CA 0.266 55.115 54.840 0.015 0.000 0.845 147 L CB 0.618 42.515 42.059 -0.269 0.000 1.119 147 L HN 0.530 nan 8.230 nan 0.000 0.464 148 M N 4.569 124.258 119.600 0.149 0.000 2.072 148 M HA 0.316 4.789 4.480 -0.011 0.000 0.331 148 M C -0.389 176.055 176.300 0.240 0.000 1.004 148 M CA -0.249 55.166 55.300 0.192 0.000 0.952 148 M CB 1.446 34.211 32.600 0.275 0.000 1.511 148 M HN 0.380 nan 8.290 nan 0.000 0.422 149 K N 3.209 123.734 120.400 0.208 0.000 2.248 149 K HA 0.395 4.708 4.320 -0.011 0.000 0.281 149 K C -0.642 176.070 176.600 0.186 0.000 1.054 149 K CA -0.482 55.984 56.287 0.298 0.000 0.903 149 K CB 1.376 34.055 32.500 0.298 0.000 1.077 149 K HN 0.561 nan 8.250 nan 0.000 0.474 150 V N 4.622 124.636 119.914 0.166 0.000 2.617 150 V HA 0.329 4.442 4.120 -0.011 0.000 0.304 150 V C 0.546 176.688 176.094 0.080 0.000 1.040 150 V CA 1.815 64.176 62.300 0.100 0.000 1.149 150 V CB 0.267 32.137 31.823 0.078 0.000 0.914 150 V HN 1.098 nan 8.190 nan 0.000 0.487 151 G N 5.013 113.845 108.800 0.054 0.000 2.586 151 G HA2 0.161 4.114 3.960 -0.011 0.000 0.105 151 G HA3 0.161 4.114 3.960 -0.011 0.000 0.105 151 G C -0.548 174.368 174.900 0.026 0.000 1.129 151 G CA -0.494 44.632 45.100 0.043 0.000 1.127 151 G HN 0.627 nan 8.290 nan 0.000 0.532 152 E N 0.703 120.919 120.200 0.026 0.000 2.415 152 E HA 0.449 4.792 4.350 -0.011 0.000 0.262 152 E C 0.607 177.212 176.600 0.009 0.000 1.038 152 E CA 0.196 56.605 56.400 0.015 0.000 0.921 152 E CB 1.134 30.845 29.700 0.018 0.000 0.950 152 E HN 0.703 nan 8.360 nan 0.000 0.438 153 A N 3.188 126.006 122.820 -0.004 0.000 2.498 153 A HA -0.024 4.290 4.320 -0.011 0.000 0.239 153 A C 0.233 177.818 177.584 0.003 0.000 1.068 153 A CA -0.167 51.860 52.037 -0.015 0.000 0.766 153 A CB 0.131 19.116 19.000 -0.026 0.000 1.003 153 A HN 0.534 nan 8.150 nan 0.000 0.497 154 N N 3.182 121.885 118.700 0.005 0.000 2.485 154 N HA 0.249 4.983 4.740 -0.011 0.000 0.243 154 N C -1.695 173.840 175.510 0.041 0.000 0.987 154 N CA -2.187 50.884 53.050 0.035 0.000 0.940 154 N CB 1.388 39.910 38.487 0.059 0.000 1.122 154 N HN 0.325 nan 8.380 nan 0.000 0.509 155 P HA -0.122 nan 4.420 nan 0.000 0.220 155 P C 0.499 177.855 177.300 0.093 0.000 1.148 155 P CA 1.094 64.227 63.100 0.054 0.000 0.803 155 P CB 0.521 32.248 31.700 0.045 0.000 0.782 156 K N -0.343 120.128 120.400 0.118 0.000 2.442 156 K HA 0.021 4.334 4.320 -0.011 0.000 0.198 156 K C 1.957 178.709 176.600 0.253 0.000 1.042 156 K CA 0.633 57.031 56.287 0.184 0.000 0.958 156 K CB -0.350 32.251 32.500 0.168 0.000 0.766 156 K HN 0.244 nan 8.250 nan 0.000 0.474 157 L N 0.327 121.661 121.223 0.186 0.000 2.558 157 L HA -0.041 4.292 4.340 -0.011 0.000 0.225 157 L C 2.246 179.194 176.870 0.131 0.000 1.128 157 L CA 0.066 55.020 54.840 0.190 0.000 0.868 157 L CB -0.117 41.997 42.059 0.092 0.000 1.006 157 L HN 0.109 nan 8.230 nan 0.000 0.454 158 Q N 1.478 121.341 119.800 0.105 0.000 2.029 158 Q HA -0.298 4.035 4.340 -0.011 0.000 0.209 158 Q C 2.156 178.199 176.000 0.072 0.000 0.999 158 Q CA 2.095 57.936 55.803 0.065 0.000 0.857 158 Q CB -0.158 28.617 28.738 0.062 0.000 0.926 158 Q HN 0.295 nan 8.270 nan 0.000 0.415 159 K N -0.957 119.505 120.400 0.103 0.000 2.074 159 K HA -0.155 4.158 4.320 -0.011 0.000 0.209 159 K C 1.879 178.587 176.600 0.180 0.000 1.048 159 K CA 1.660 57.990 56.287 0.073 0.000 0.926 159 K CB -0.130 32.366 32.500 -0.005 0.000 0.713 159 K HN 0.174 nan 8.250 nan 0.000 0.444 160 V N 1.739 121.784 119.914 0.218 0.000 2.295 160 V HA -0.260 3.854 4.120 -0.011 0.000 0.246 160 V C 2.375 178.517 176.094 0.079 0.000 1.049 160 V CA 1.681 64.121 62.300 0.234 0.000 1.024 160 V CB -0.409 31.624 31.823 0.351 0.000 0.648 160 V HN 0.323 nan 8.190 nan 0.000 0.447 161 L N -0.091 121.153 121.223 0.034 0.000 2.042 161 L HA -0.200 4.133 4.340 -0.011 0.000 0.210 161 L C 2.286 179.111 176.870 -0.076 0.000 1.076 161 L CA 1.554 56.347 54.840 -0.078 0.000 0.749 161 L CB -0.753 41.233 42.059 -0.120 0.000 0.893 161 L HN 0.346 nan 8.230 nan 0.000 0.432 162 D N -0.008 120.379 120.400 -0.022 0.000 2.310 162 D HA -0.090 4.544 4.640 -0.011 0.000 0.212 162 D C 2.028 178.319 176.300 -0.016 0.000 0.965 162 D CA 1.208 55.194 54.000 -0.023 0.000 0.879 162 D CB 0.179 40.976 40.800 -0.005 0.000 0.921 162 D HN 0.333 nan 8.370 nan 0.000 0.510 163 A N 0.112 122.941 122.820 0.016 0.000 2.132 163 A HA 0.074 4.387 4.320 -0.011 0.000 0.213 163 A C 2.201 179.738 177.584 -0.079 0.000 1.154 163 A CA 0.011 52.065 52.037 0.029 0.000 0.753 163 A CB -0.310 18.817 19.000 0.211 0.000 0.826 163 A HN 0.158 nan 8.150 nan 0.000 0.469 164 L N -0.011 121.112 121.223 -0.167 0.000 2.131 164 L HA -0.255 4.078 4.340 -0.011 0.000 0.210 164 L C 2.636 179.418 176.870 -0.148 0.000 1.092 164 L CA 1.543 56.240 54.840 -0.238 0.000 0.759 164 L CB -0.667 41.210 42.059 -0.303 0.000 0.903 164 L HN 0.594 nan 8.230 nan 0.000 0.435 165 Q N 0.481 120.219 119.800 -0.104 0.000 2.439 165 Q HA -0.104 4.229 4.340 -0.011 0.000 0.211 165 Q C 1.754 177.718 176.000 -0.060 0.000 0.978 165 Q CA 1.523 57.281 55.803 -0.076 0.000 0.897 165 Q CB -0.583 28.119 28.738 -0.061 0.000 0.956 165 Q HN 0.387 nan 8.270 nan 0.000 0.483 166 A N 1.009 123.794 122.820 -0.059 0.000 2.169 166 A HA 0.307 4.620 4.320 -0.011 0.000 0.210 166 A C 1.304 178.859 177.584 -0.048 0.000 1.168 166 A CA 0.359 52.371 52.037 -0.042 0.000 0.813 166 A CB -0.032 18.954 19.000 -0.024 0.000 0.861 166 A HN 0.556 nan 8.150 nan 0.000 0.481 167 I N -4.989 115.538 120.570 -0.072 0.000 3.061 167 I HA 0.365 4.528 4.170 -0.011 0.000 0.341 167 I C 0.557 176.629 176.117 -0.075 0.000 1.457 167 I CA -0.576 60.683 61.300 -0.070 0.000 0.921 167 I CB 0.648 38.600 38.000 -0.079 0.000 1.845 167 I HN -0.260 nan 8.210 nan 0.000 0.535 168 K N 1.537 121.899 120.400 -0.064 0.000 2.097 168 K HA -0.015 4.298 4.320 -0.011 0.000 0.206 168 K C 1.007 177.584 176.600 -0.039 0.000 1.049 168 K CA 1.512 57.766 56.287 -0.055 0.000 0.933 168 K CB -0.409 32.063 32.500 -0.047 0.000 0.717 168 K HN 0.715 nan 8.250 nan 0.000 0.442 169 T N -1.279 113.253 114.554 -0.036 0.000 2.940 169 T HA 0.298 4.641 4.350 -0.011 0.000 0.288 169 T C -0.087 174.591 174.700 -0.037 0.000 1.033 169 T CA -1.028 61.054 62.100 -0.030 0.000 1.033 169 T CB 2.318 71.170 68.868 -0.026 0.000 1.079 169 T HN -0.032 nan 8.240 nan 0.000 0.496 170 K N 0.336 120.712 120.400 -0.040 0.000 2.504 170 K HA 0.215 4.529 4.320 -0.011 0.000 0.278 170 K C 1.470 178.040 176.600 -0.051 0.000 1.025 170 K CA 1.471 57.725 56.287 -0.055 0.000 1.093 170 K CB -0.733 31.732 32.500 -0.058 0.000 0.873 170 K HN 1.117 nan 8.250 nan 0.000 0.483 171 G N 3.360 112.124 108.800 -0.060 0.000 2.299 171 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.237 171 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.237 171 G C -0.182 174.696 174.900 -0.037 0.000 1.027 171 G CA 0.178 45.250 45.100 -0.047 0.000 0.619 171 G HN 0.627 nan 8.290 nan 0.000 0.513 172 K N 1.346 121.725 120.400 -0.036 0.000 2.414 172 K HA 0.396 4.709 4.320 -0.011 0.000 0.272 172 K C 0.726 177.309 176.600 -0.028 0.000 0.993 172 K CA 0.668 56.937 56.287 -0.030 0.000 0.964 172 K CB 0.327 32.807 32.500 -0.033 0.000 0.925 172 K HN 0.756 nan 8.250 nan 0.000 0.487 173 R N -0.390 120.099 120.500 -0.019 0.000 2.629 173 R HA 0.717 5.050 4.340 -0.011 0.000 0.266 173 R C -1.821 174.478 176.300 -0.000 0.000 1.051 173 R CA -1.038 55.055 56.100 -0.011 0.000 0.895 173 R CB 1.680 31.977 30.300 -0.005 0.000 1.246 173 R HN 0.571 nan 8.270 nan 0.000 0.459 174 A N 2.357 125.185 122.820 0.012 0.000 2.594 174 A HA 0.756 5.069 4.320 -0.011 0.000 0.291 174 A C -2.892 174.725 177.584 0.055 0.000 1.105 174 A CA -1.934 50.119 52.037 0.027 0.000 0.694 174 A CB 1.995 21.010 19.000 0.024 0.000 1.291 174 A HN 0.541 nan 8.150 nan 0.000 0.410 175 P HA 0.348 nan 4.420 nan 0.000 0.268 175 P C -1.165 176.203 177.300 0.113 0.000 1.204 175 P CA 0.596 63.730 63.100 0.058 0.000 0.768 175 P CB 0.078 31.793 31.700 0.025 0.000 0.842 176 F N 3.312 123.225 119.950 -0.062 0.000 2.716 176 F HA 0.398 4.918 4.527 -0.011 0.000 0.354 176 F C -0.337 175.427 175.800 -0.061 0.000 1.168 176 F CA -0.008 57.948 58.000 -0.074 0.000 1.045 176 F CB 0.931 39.858 39.000 -0.122 0.000 1.311 176 F HN 0.272 nan 8.300 nan 0.000 0.477 177 T N 0.875 115.296 114.554 -0.221 0.000 2.888 177 T HA 0.374 4.717 4.350 -0.011 0.000 0.288 177 T C -0.062 174.595 174.700 -0.071 0.000 1.063 177 T CA -0.948 61.102 62.100 -0.083 0.000 1.010 177 T CB 1.489 70.338 68.868 -0.032 0.000 1.214 177 T HN 0.573 nan 8.240 nan 0.000 0.533 178 N N -0.157 118.574 118.700 0.052 0.000 2.667 178 N HA -0.181 4.552 4.740 -0.011 0.000 0.263 178 N C -1.344 174.285 175.510 0.197 0.000 1.038 178 N CA 0.467 53.575 53.050 0.097 0.000 0.749 178 N CB -1.644 36.868 38.487 0.042 0.000 0.892 178 N HN 0.712 nan 8.380 nan 0.000 0.546 179 F N 0.756 120.776 119.950 0.116 0.000 2.574 179 F HA 0.388 4.910 4.527 -0.008 0.000 0.313 179 F C -1.034 174.976 175.800 0.350 0.000 1.130 179 F CA -1.264 56.864 58.000 0.214 0.000 0.936 179 F CB 1.487 40.665 39.000 0.296 0.000 1.219 179 F HN 0.076 nan 8.300 nan 0.000 0.445 180 D N 7.982 128.091 120.400 -0.485 0.000 2.427 180 D HA 0.356 4.989 4.640 -0.011 0.000 0.226 180 D C -1.928 174.005 176.300 -0.612 0.000 1.076 180 D CA -2.507 51.321 54.000 -0.288 0.000 0.849 180 D CB 2.091 42.813 40.800 -0.129 0.000 1.052 180 D HN 0.284 nan 8.370 nan 0.000 0.515 181 P HA -0.132 nan 4.420 nan 0.000 0.228 181 P C 1.093 178.340 177.300 -0.088 0.000 1.151 181 P CA 0.544 63.481 63.100 -0.272 0.000 0.770 181 P CB 0.137 31.682 31.700 -0.258 0.000 0.786 182 S N -0.228 115.536 115.700 0.107 0.000 2.469 182 S HA -0.114 4.350 4.470 -0.011 0.000 0.238 182 S C 1.814 176.388 174.600 -0.044 0.000 0.998 182 S CA 1.638 59.864 58.200 0.044 0.000 0.957 182 S CB -1.924 61.218 63.200 -0.097 0.000 0.764 182 S HN 0.345 nan 8.310 nan 0.000 0.514 183 T N -0.062 114.436 114.554 -0.094 0.000 3.072 183 T HA 0.220 4.563 4.350 -0.011 0.000 0.266 183 T C 1.451 176.154 174.700 0.006 0.000 1.127 183 T CA 0.466 62.530 62.100 -0.060 0.000 1.107 183 T CB -0.549 68.262 68.868 -0.095 0.000 0.910 183 T HN 0.455 nan 8.240 nan 0.000 0.513 184 L N -0.081 121.147 121.223 0.009 0.000 2.567 184 L HA 0.409 4.743 4.340 -0.011 0.000 0.225 184 L C 0.795 177.696 176.870 0.052 0.000 1.119 184 L CA -0.147 54.734 54.840 0.069 0.000 0.871 184 L CB -0.170 41.928 42.059 0.065 0.000 1.036 184 L HN 0.230 nan 8.230 nan 0.000 0.459 185 L N 1.284 122.518 121.223 0.019 0.000 2.453 185 L HA 0.236 4.569 4.340 -0.011 0.000 0.261 185 L C -1.770 175.108 176.870 0.013 0.000 1.179 185 L CA -1.761 53.089 54.840 0.018 0.000 0.813 185 L CB 0.070 42.128 42.059 -0.001 0.000 1.110 185 L HN -0.133 nan 8.230 nan 0.000 0.466 186 P HA 0.059 nan 4.420 nan 0.000 0.274 186 P C 0.346 177.633 177.300 -0.022 0.000 1.237 186 P CA -0.435 62.662 63.100 -0.005 0.000 0.793 186 P CB 0.962 32.652 31.700 -0.017 0.000 0.977 187 S N 0.371 116.056 115.700 -0.025 0.000 2.383 187 S HA -0.102 4.362 4.470 -0.011 0.000 0.229 187 S C 1.168 175.741 174.600 -0.046 0.000 1.030 187 S CA 0.932 59.113 58.200 -0.032 0.000 1.002 187 S CB -0.800 62.383 63.200 -0.028 0.000 0.829 187 S HN 0.622 nan 8.310 nan 0.000 0.467 188 S N 0.119 115.782 115.700 -0.062 0.000 2.489 188 S HA 0.564 5.027 4.470 -0.011 0.000 0.291 188 S C 0.083 174.636 174.600 -0.078 0.000 1.151 188 S CA -0.934 57.217 58.200 -0.082 0.000 1.082 188 S CB 0.815 63.939 63.200 -0.126 0.000 1.019 188 S HN 0.425 nan 8.310 nan 0.000 0.492 189 L N 3.146 124.338 121.223 -0.051 0.000 2.791 189 L HA 0.313 4.646 4.340 -0.011 0.000 0.239 189 L C -0.046 176.867 176.870 0.072 0.000 1.203 189 L CA -0.349 54.490 54.840 -0.002 0.000 1.002 189 L CB -0.137 41.926 42.059 0.005 0.000 1.295 189 L HN 0.579 nan 8.230 nan 0.000 0.504 190 D N 1.774 122.122 120.400 -0.086 0.000 2.472 190 D HA 0.232 4.865 4.640 -0.011 0.000 0.237 190 D C -0.190 176.035 176.300 -0.126 0.000 1.141 190 D CA 0.821 54.707 54.000 -0.189 0.000 0.875 190 D CB 0.945 41.361 40.800 -0.641 0.000 1.192 190 D HN 0.038 nan 8.370 nan 0.000 0.450 191 F N -1.165 118.719 119.950 -0.109 0.000 2.745 191 F HA 0.656 5.176 4.527 -0.011 0.000 0.316 191 F C -1.627 174.181 175.800 0.015 0.000 1.155 191 F CA -1.336 56.612 58.000 -0.087 0.000 0.937 191 F CB 1.196 40.199 39.000 0.006 0.000 1.361 191 F HN 0.140 nan 8.300 nan 0.000 0.472 192 W N 0.522 122.072 121.300 0.418 0.000 2.781 192 W HA 0.642 5.295 4.660 -0.012 0.000 0.345 192 W C -0.842 175.958 176.519 0.469 0.000 1.085 192 W CA -0.820 56.695 57.345 0.283 0.000 1.198 192 W CB 2.097 31.701 29.460 0.240 0.000 1.423 192 W HN 0.737 nan 8.180 nan 0.000 0.532 193 T N 2.392 117.309 114.554 0.606 0.000 2.956 193 T HA 0.660 5.004 4.350 -0.011 0.000 0.312 193 T C -1.788 173.177 174.700 0.441 0.000 1.151 193 T CA -0.220 62.171 62.100 0.485 0.000 1.024 193 T CB 1.299 70.390 68.868 0.371 0.000 1.140 193 T HN 0.316 nan 8.240 nan 0.000 0.473 194 Y N 1.888 122.332 120.300 0.240 0.000 2.624 194 Y HA 0.754 5.297 4.550 -0.012 0.000 0.334 194 Y C -3.229 172.809 175.900 0.231 0.000 1.155 194 Y CA -2.607 55.607 58.100 0.190 0.000 1.046 194 Y CB 0.649 39.204 38.460 0.158 0.000 1.316 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.419 nan 4.420 nan 0.000 0.281 195 P C -0.379 176.975 177.300 0.090 0.000 1.286 195 P CA 0.550 63.683 63.100 0.055 0.000 0.772 195 P CB 1.578 33.350 31.700 0.120 0.000 0.862 196 G N 2.159 110.996 108.800 0.062 0.000 3.195 196 G HA2 0.689 4.643 3.960 -0.011 0.000 0.217 196 G HA3 0.689 4.643 3.960 -0.011 0.000 0.217 196 G C -0.798 174.271 174.900 0.281 0.000 1.166 196 G CA -0.399 44.856 45.100 0.258 0.000 0.812 196 G HN 0.627 nan 8.290 nan 0.000 0.617 197 S N -1.704 114.235 115.700 0.399 0.000 2.794 197 S HA 0.683 5.147 4.470 -0.011 0.000 0.299 197 S C -0.670 174.133 174.600 0.339 0.000 1.179 197 S CA -0.784 57.582 58.200 0.278 0.000 0.838 197 S CB 0.806 64.114 63.200 0.180 0.000 1.206 197 S HN 0.581 nan 8.310 nan 0.000 0.523 198 L N 1.618 122.926 121.223 0.142 0.000 2.439 198 L HA 0.278 4.612 4.340 -0.011 0.000 0.269 198 L C 1.716 178.614 176.870 0.045 0.000 1.179 198 L CA 0.008 54.877 54.840 0.048 0.000 0.828 198 L CB 0.735 42.689 42.059 -0.174 0.000 1.106 198 L HN 1.087 nan 8.230 nan 0.000 0.467 199 T N -2.553 112.054 114.554 0.088 0.000 3.129 199 T HA 0.083 4.426 4.350 -0.011 0.000 0.251 199 T C 0.070 174.870 174.700 0.167 0.000 1.117 199 T CA 0.068 62.249 62.100 0.135 0.000 1.034 199 T CB -0.537 68.438 68.868 0.178 0.000 0.968 199 T HN 0.796 nan 8.240 nan 0.000 0.526 200 H N -3.003 115.989 119.070 -0.131 0.000 3.037 200 H HA 0.660 5.212 4.556 -0.007 0.000 0.355 200 H C -3.560 171.039 175.328 -1.214 0.000 1.263 200 H CA -2.841 52.731 56.048 -0.793 0.000 1.129 200 H CB -0.015 29.359 29.762 -0.647 0.000 1.861 200 H HN -0.233 nan 8.280 nan 0.000 0.546 201 P HA -0.068 nan 4.420 nan 0.000 0.264 201 P C -1.712 174.942 177.300 -1.077 0.000 1.173 201 P CA -0.499 61.486 63.100 -1.857 0.000 0.761 201 P CB 0.394 30.292 31.700 -3.002 0.000 0.794 202 P HA -0.012 nan 4.420 nan 0.000 0.242 202 P C 0.339 177.127 177.300 -0.855 0.000 1.197 202 P CA 0.462 62.954 63.100 -1.014 0.000 0.765 202 P CB -0.057 30.946 31.700 -1.161 0.000 0.936 203 L N -3.482 117.325 121.223 -0.695 0.000 4.001 203 L HA -0.233 4.100 4.340 -0.011 0.000 0.413 203 L C -0.180 176.615 176.870 -0.125 0.000 1.185 203 L CA 0.050 54.676 54.840 -0.356 0.000 0.963 203 L CB -2.722 39.173 42.059 -0.273 0.000 1.976 203 L HN 0.034 nan 8.230 nan 0.000 0.939 204 Y N 0.783 121.029 120.300 -0.090 0.000 2.712 204 Y HA 0.032 4.576 4.550 -0.010 0.000 0.333 204 Y C 1.540 177.438 175.900 -0.003 0.000 1.225 204 Y CA -0.351 57.724 58.100 -0.041 0.000 1.499 204 Y CB 0.118 38.546 38.460 -0.055 0.000 1.288 204 Y HN 0.149 nan 8.280 nan 0.000 0.575 205 E N 1.382 121.696 120.200 0.189 0.000 2.110 205 E HA 0.123 4.466 4.350 -0.011 0.000 0.300 205 E C 0.078 176.741 176.600 0.105 0.000 1.278 205 E CA 0.035 56.517 56.400 0.138 0.000 1.365 205 E CB -0.119 29.653 29.700 0.119 0.000 1.283 205 E HN 0.604 nan 8.360 nan 0.000 0.490 206 S N -0.922 114.839 115.700 0.102 0.000 2.846 206 S HA 0.169 4.633 4.470 -0.011 0.000 0.249 206 S C 0.219 174.844 174.600 0.042 0.000 1.028 206 S CA -0.488 57.749 58.200 0.062 0.000 1.043 206 S CB 0.475 63.694 63.200 0.033 0.000 0.990 206 S HN 0.044 nan 8.310 nan 0.000 0.564 207 V N 2.316 122.237 119.914 0.011 0.000 2.398 207 V HA 0.478 4.591 4.120 -0.011 0.000 0.286 207 V C -0.111 175.877 176.094 -0.176 0.000 1.026 207 V CA -0.358 61.847 62.300 -0.157 0.000 0.868 207 V CB 1.469 33.065 31.823 -0.378 0.000 0.982 207 V HN 0.366 nan 8.190 nan 0.000 0.443 208 T N 4.797 119.239 114.554 -0.187 0.000 2.738 208 T HA 0.312 4.656 4.350 -0.011 0.000 0.298 208 T C -0.494 174.072 174.700 -0.223 0.000 0.962 208 T CA -0.078 61.968 62.100 -0.090 0.000 0.972 208 T CB 0.081 69.034 68.868 0.141 0.000 0.928 208 T HN 0.558 nan 8.240 nan 0.000 0.474 209 W N 3.591 124.734 121.300 -0.261 0.000 2.316 209 W HA 0.513 5.165 4.660 -0.013 0.000 0.321 209 W C -0.022 176.449 176.519 -0.079 0.000 1.203 209 W CA -0.913 56.302 57.345 -0.216 0.000 1.214 209 W CB 0.654 29.890 29.460 -0.375 0.000 1.169 209 W HN 0.318 nan 8.180 nan 0.000 0.561 210 I N 6.122 126.822 120.570 0.216 0.000 2.466 210 I HA 0.201 4.365 4.170 -0.011 0.000 0.279 210 I C -0.763 175.512 176.117 0.262 0.000 1.033 210 I CA -0.992 60.388 61.300 0.134 0.000 1.123 210 I CB 0.396 38.312 38.000 -0.140 0.000 1.237 210 I HN 0.175 nan 8.210 nan 0.000 0.460 211 I N 4.989 125.795 120.570 0.393 0.000 2.312 211 I HA 0.266 4.429 4.170 -0.011 0.000 0.290 211 I C 0.494 176.837 176.117 0.377 0.000 1.008 211 I CA -0.432 61.090 61.300 0.371 0.000 1.226 211 I CB 1.287 39.535 38.000 0.415 0.000 1.371 211 I HN 0.421 nan 8.210 nan 0.000 0.468 212 C N 6.084 125.518 119.300 0.224 0.000 2.637 212 C HA 0.076 4.529 4.460 -0.011 0.000 0.418 212 C C 2.172 177.154 174.990 -0.014 0.000 1.319 212 C CA -0.463 58.605 59.018 0.084 0.000 1.949 212 C CB 0.476 28.243 27.740 0.045 0.000 2.639 212 C HN 0.861 nan 8.230 nan 0.000 0.594 213 K N 1.641 121.844 120.400 -0.328 0.000 2.062 213 K HA -0.071 4.242 4.320 -0.011 0.000 0.205 213 K C 0.847 177.310 176.600 -0.228 0.000 1.051 213 K CA 1.160 57.113 56.287 -0.556 0.000 0.941 213 K CB 0.067 31.911 32.500 -1.093 0.000 0.719 213 K HN 0.820 nan 8.250 nan 0.000 0.440 214 E N 1.418 121.497 120.200 -0.202 0.000 2.283 214 E HA 0.039 4.382 4.350 -0.011 0.000 0.278 214 E C -0.819 175.738 176.600 -0.071 0.000 1.027 214 E CA -0.495 55.832 56.400 -0.122 0.000 0.843 214 E CB 1.026 30.655 29.700 -0.118 0.000 1.062 214 E HN 0.309 nan 8.360 nan 0.000 0.401 215 S N 4.204 119.862 115.700 -0.070 0.000 2.730 215 S HA 0.603 5.067 4.470 -0.011 0.000 0.284 215 S C 0.307 174.904 174.600 -0.006 0.000 1.153 215 S CA -0.895 57.264 58.200 -0.069 0.000 0.995 215 S CB 0.755 63.862 63.200 -0.154 0.000 1.058 215 S HN 0.543 nan 8.310 nan 0.000 0.552 216 I N -1.879 118.710 120.570 0.033 0.000 2.957 216 I HA 0.728 4.891 4.170 -0.011 0.000 0.310 216 I C -0.061 176.106 176.117 0.084 0.000 1.063 216 I CA -0.920 60.419 61.300 0.064 0.000 1.033 216 I CB 1.929 39.986 38.000 0.096 0.000 1.230 216 I HN 0.613 nan 8.210 nan 0.000 0.447 217 S N 1.782 117.531 115.700 0.080 0.000 2.693 217 S HA 0.781 5.244 4.470 -0.011 0.000 0.276 217 S C -0.765 173.884 174.600 0.081 0.000 1.192 217 S CA -0.451 57.797 58.200 0.080 0.000 0.994 217 S CB 1.609 64.845 63.200 0.059 0.000 1.012 217 S HN 0.731 nan 8.310 nan 0.000 0.550 218 V N 2.188 122.140 119.914 0.062 0.000 3.036 218 V HA 0.560 4.673 4.120 -0.011 0.000 0.288 218 V C -0.531 175.561 176.094 -0.003 0.000 1.407 218 V CA -0.261 62.051 62.300 0.021 0.000 0.983 218 V CB 1.890 33.739 31.823 0.043 0.000 1.128 218 V HN 1.130 nan 8.190 nan 0.000 0.439 219 S N 3.965 119.635 115.700 -0.050 0.000 2.672 219 S HA 0.455 4.918 4.470 -0.011 0.000 0.276 219 S C 1.124 175.679 174.600 -0.073 0.000 1.207 219 S CA 0.205 58.375 58.200 -0.049 0.000 1.002 219 S CB 1.602 64.768 63.200 -0.057 0.000 0.998 219 S HN 1.002 nan 8.310 nan 0.000 0.542 220 S N 1.093 116.763 115.700 -0.050 0.000 2.382 220 S HA -0.107 4.356 4.470 -0.011 0.000 0.228 220 S C 1.592 176.134 174.600 -0.097 0.000 1.027 220 S CA 1.676 59.843 58.200 -0.054 0.000 0.991 220 S CB -0.572 62.610 63.200 -0.029 0.000 0.823 220 S HN 0.819 nan 8.310 nan 0.000 0.469 221 E N 1.512 121.650 120.200 -0.104 0.000 2.107 221 E HA -0.061 4.282 4.350 -0.011 0.000 0.191 221 E C 2.242 178.715 176.600 -0.211 0.000 0.982 221 E CA 0.821 57.143 56.400 -0.130 0.000 0.809 221 E CB -0.260 29.379 29.700 -0.102 0.000 0.756 221 E HN 0.536 nan 8.360 nan 0.000 0.459 222 Q N 0.054 119.705 119.800 -0.248 0.000 2.084 222 Q HA -0.091 4.243 4.340 -0.011 0.000 0.202 222 Q C 2.207 177.822 176.000 -0.643 0.000 0.978 222 Q CA 0.993 56.551 55.803 -0.407 0.000 0.844 222 Q CB -0.160 28.362 28.738 -0.359 0.000 0.898 222 Q HN 0.295 nan 8.270 nan 0.000 0.426 223 L N 0.135 121.078 121.223 -0.466 0.000 2.131 223 L HA -0.168 4.165 4.340 -0.011 0.000 0.210 223 L C 2.471 179.114 176.870 -0.379 0.000 1.092 223 L CA 0.823 55.400 54.840 -0.438 0.000 0.759 223 L CB -0.551 41.420 42.059 -0.147 0.000 0.903 223 L HN 0.207 nan 8.230 nan 0.000 0.435 224 A N -0.553 122.104 122.820 -0.272 0.000 1.972 224 A HA -0.240 4.073 4.320 -0.011 0.000 0.219 224 A C 2.238 179.679 177.584 -0.238 0.000 1.169 224 A CA 1.441 53.362 52.037 -0.194 0.000 0.635 224 A CB -0.370 18.549 19.000 -0.136 0.000 0.810 224 A HN 0.486 nan 8.150 nan 0.000 0.446 225 Q N -1.506 118.091 119.800 -0.338 0.000 2.119 225 Q HA -0.136 4.197 4.340 -0.011 0.000 0.201 225 Q C 1.785 177.607 176.000 -0.297 0.000 0.972 225 Q CA 1.304 56.916 55.803 -0.318 0.000 0.847 225 Q CB -0.274 28.239 28.738 -0.374 0.000 0.903 225 Q HN 0.692 nan 8.270 nan 0.000 0.433 226 F N 0.826 120.448 119.950 -0.546 0.000 2.102 226 F HA -0.124 4.394 4.527 -0.016 0.000 0.298 226 F C 2.187 177.532 175.800 -0.759 0.000 1.105 226 F CA 1.163 58.606 58.000 -0.929 0.000 1.239 226 F CB -0.506 37.441 39.000 -1.754 0.000 0.991 226 F HN -0.018 nan 8.300 nan 0.000 0.474 227 R N -0.803 119.480 120.500 -0.361 0.000 2.280 227 R HA -0.048 4.285 4.340 -0.011 0.000 0.207 227 R C 2.211 178.510 176.300 -0.001 0.000 1.043 227 R CA 0.858 56.928 56.100 -0.051 0.000 1.006 227 R CB -0.406 29.900 30.300 0.011 0.000 0.885 227 R HN 0.108 nan 8.270 nan 0.000 0.467 228 S N 0.333 115.992 115.700 -0.070 0.000 2.527 228 S HA 0.119 4.583 4.470 -0.011 0.000 0.222 228 S C 0.774 175.358 174.600 -0.028 0.000 0.985 228 S CA -0.090 58.081 58.200 -0.049 0.000 0.921 228 S CB 0.129 63.277 63.200 -0.087 0.000 0.772 228 S HN 0.131 nan 8.310 nan 0.000 0.529 229 L N 2.127 123.343 121.223 -0.010 0.000 2.461 229 L HA 0.271 4.604 4.340 -0.011 0.000 0.272 229 L C -0.333 176.565 176.870 0.046 0.000 1.197 229 L CA -0.123 54.726 54.840 0.014 0.000 0.836 229 L CB 0.658 42.758 42.059 0.068 0.000 1.105 229 L HN 0.208 nan 8.230 nan 0.000 0.477 230 L N 1.730 122.965 121.223 0.020 0.000 2.317 230 L HA 0.270 4.604 4.340 -0.011 0.000 0.281 230 L C 0.979 177.856 176.870 0.011 0.000 1.024 230 L CA -0.307 54.544 54.840 0.017 0.000 0.810 230 L CB 1.825 43.883 42.059 -0.001 0.000 1.240 230 L HN 0.729 nan 8.230 nan 0.000 0.427 231 S N -0.130 115.576 115.700 0.011 0.000 2.528 231 S HA 0.015 4.479 4.470 -0.011 0.000 0.219 231 S C 0.583 175.167 174.600 -0.026 0.000 0.985 231 S CA -0.485 57.709 58.200 -0.010 0.000 0.914 231 S CB -0.419 62.778 63.200 -0.005 0.000 0.776 231 S HN 0.776 nan 8.310 nan 0.000 0.526 232 N N 2.054 120.743 118.700 -0.018 0.000 2.434 232 N HA 0.348 5.081 4.740 -0.011 0.000 0.266 232 N C 0.103 175.598 175.510 -0.025 0.000 1.223 232 N CA -0.421 52.616 53.050 -0.021 0.000 0.972 232 N CB 1.289 39.768 38.487 -0.013 0.000 1.207 232 N HN 0.177 nan 8.380 nan 0.000 0.525 233 V N -2.805 117.094 119.914 -0.025 0.000 2.785 233 V HA 0.290 4.403 4.120 -0.011 0.000 0.300 233 V C 0.598 176.680 176.094 -0.020 0.000 1.062 233 V CA -1.037 61.248 62.300 -0.025 0.000 1.029 233 V CB 0.480 32.289 31.823 -0.025 0.000 1.024 233 V HN 0.870 nan 8.190 nan 0.000 0.477 234 E N 1.879 122.067 120.200 -0.020 0.000 2.529 234 E HA 0.322 4.665 4.350 -0.011 0.000 0.259 234 E C 1.219 177.810 176.600 -0.014 0.000 0.966 234 E CA 1.154 57.544 56.400 -0.017 0.000 0.937 234 E CB -0.059 29.631 29.700 -0.017 0.000 0.923 234 E HN 1.516 nan 8.360 nan 0.000 0.468 235 G N 4.140 112.933 108.800 -0.012 0.000 2.349 235 G HA2 -0.221 3.733 3.960 -0.011 0.000 0.213 235 G HA3 -0.221 3.733 3.960 -0.011 0.000 0.213 235 G C -0.080 174.815 174.900 -0.009 0.000 1.044 235 G CA 0.083 45.177 45.100 -0.010 0.000 0.633 235 G HN 0.643 nan 8.290 nan 0.000 0.506 236 D N 0.949 121.343 120.400 -0.010 0.000 2.377 236 D HA 0.407 5.041 4.640 -0.011 0.000 0.245 236 D C 0.608 176.905 176.300 -0.006 0.000 1.196 236 D CA -0.444 53.551 54.000 -0.008 0.000 0.962 236 D CB 0.290 41.085 40.800 -0.009 0.000 1.127 236 D HN 0.200 nan 8.370 nan 0.000 0.471 237 N N -0.115 118.583 118.700 -0.003 0.000 2.492 237 N HA 0.144 4.878 4.740 -0.011 0.000 0.262 237 N C -0.865 174.645 175.510 -0.000 0.000 1.202 237 N CA -0.285 52.765 53.050 -0.001 0.000 0.926 237 N CB 0.550 39.038 38.487 0.002 0.000 1.078 237 N HN 0.366 nan 8.380 nan 0.000 0.454 238 A N 2.750 125.570 122.820 0.000 0.000 2.565 238 A HA 0.194 4.507 4.320 -0.011 0.000 0.237 238 A C -0.181 177.408 177.584 0.008 0.000 1.053 238 A CA 0.024 52.062 52.037 0.002 0.000 0.755 238 A CB 0.126 19.126 19.000 0.001 0.000 0.980 238 A HN 0.448 nan 8.150 nan 0.000 0.506 239 V N 6.384 126.303 119.914 0.010 0.000 2.380 239 V HA 0.234 4.347 4.120 -0.011 0.000 0.272 239 V C -2.419 173.691 176.094 0.026 0.000 1.011 239 V CA -1.303 61.007 62.300 0.017 0.000 0.826 239 V CB 1.336 33.165 31.823 0.011 0.000 1.040 239 V HN 0.777 nan 8.190 nan 0.000 0.441 240 P HA 0.091 nan 4.420 nan 0.000 0.265 240 P C 0.138 177.487 177.300 0.081 0.000 1.187 240 P CA 0.183 63.318 63.100 0.057 0.000 0.766 240 P CB 0.470 32.205 31.700 0.058 0.000 0.820 241 M N 3.495 123.177 119.600 0.136 0.000 3.422 241 M HA 0.022 4.495 4.480 -0.011 0.000 0.248 241 M C 1.207 177.707 176.300 0.334 0.000 1.433 241 M CA 0.318 55.741 55.300 0.206 0.000 1.592 241 M CB -0.420 32.385 32.600 0.341 0.000 1.078 241 M HN 0.405 nan 8.290 nan 0.000 0.578 242 Q N 0.656 120.558 119.800 0.170 0.000 2.096 242 Q HA -0.150 4.184 4.340 -0.011 0.000 0.204 242 Q C -0.215 175.990 176.000 0.341 0.000 0.982 242 Q CA 1.480 57.431 55.803 0.247 0.000 0.850 242 Q CB 0.063 28.918 28.738 0.195 0.000 0.901 242 Q HN 0.785 nan 8.270 nan 0.000 0.422 243 H N -3.139 115.985 119.070 0.090 0.000 3.042 243 H HA 0.381 4.934 4.556 -0.005 0.000 0.346 243 H C -1.118 173.863 175.328 -0.578 0.000 1.294 243 H CA -1.032 54.895 56.048 -0.202 0.000 1.141 243 H CB 0.464 30.212 29.762 -0.024 0.000 1.872 243 H HN 0.008 nan 8.280 nan 0.000 0.541 244 N N 0.307 118.562 118.700 -0.742 0.000 2.423 244 N HA 0.070 4.804 4.740 -0.011 0.000 0.262 244 N C -1.612 173.502 175.510 -0.660 0.000 1.467 244 N CA -0.543 51.686 53.050 -1.368 0.000 0.847 244 N CB -0.926 36.903 38.487 -1.096 0.000 1.394 244 N HN 0.875 nan 8.380 nan 0.000 0.495 245 N N -0.476 118.077 118.700 -0.244 0.000 2.405 245 N HA 0.342 5.076 4.740 -0.011 0.000 0.299 245 N C -0.666 174.913 175.510 0.114 0.000 1.075 245 N CA -0.963 52.098 53.050 0.019 0.000 0.884 245 N CB 2.041 40.551 38.487 0.038 0.000 1.194 245 N HN 0.104 nan 8.380 nan 0.000 0.491 246 R N 1.711 122.290 120.500 0.132 0.000 2.486 246 R HA 0.403 4.737 4.340 -0.011 0.000 0.286 246 R C -2.511 173.772 176.300 -0.029 0.000 0.999 246 R CA -1.674 54.476 56.100 0.083 0.000 0.993 246 R CB 0.792 31.182 30.300 0.150 0.000 1.084 246 R HN 0.442 nan 8.270 nan 0.000 0.487 247 P HA 0.009 nan 4.420 nan 0.000 0.270 247 P C -0.741 176.498 177.300 -0.101 0.000 1.223 247 P CA -0.072 62.977 63.100 -0.084 0.000 0.785 247 P CB 0.588 32.227 31.700 -0.101 0.000 0.923 248 T N 0.155 114.643 114.554 -0.109 0.000 2.926 248 T HA 0.185 4.529 4.350 -0.011 0.000 0.307 248 T C 0.036 174.668 174.700 -0.113 0.000 1.059 248 T CA -0.606 61.410 62.100 -0.141 0.000 1.122 248 T CB 0.206 68.990 68.868 -0.139 0.000 0.972 248 T HN 0.230 nan 8.240 nan 0.000 0.545 249 Q N 1.209 120.939 119.800 -0.116 0.000 2.297 249 Q HA 0.449 4.782 4.340 -0.011 0.000 0.269 249 Q C -2.637 173.319 176.000 -0.074 0.000 1.051 249 Q CA -2.493 53.265 55.803 -0.074 0.000 0.869 249 Q CB 0.691 29.405 28.738 -0.040 0.000 1.346 249 Q HN 0.504 nan 8.270 nan 0.000 0.457 250 P HA 0.002 nan 4.420 nan 0.000 0.267 250 P C 0.502 177.779 177.300 -0.037 0.000 1.205 250 P CA -0.081 62.994 63.100 -0.042 0.000 0.765 250 P CB 0.471 32.158 31.700 -0.022 0.000 0.828 251 L N 3.923 125.112 121.223 -0.057 0.000 2.141 251 L HA -0.071 4.263 4.340 -0.011 0.000 0.209 251 L C 0.568 177.435 176.870 -0.005 0.000 1.094 251 L CA 1.281 56.090 54.840 -0.052 0.000 0.763 251 L CB -0.942 41.067 42.059 -0.083 0.000 0.908 251 L HN 0.394 nan 8.230 nan 0.000 0.437 252 K N 0.148 120.544 120.400 -0.006 0.000 3.730 252 K HA -0.251 4.063 4.320 -0.011 0.000 0.276 252 K C 1.049 177.660 176.600 0.019 0.000 0.904 252 K CA 0.259 56.552 56.287 0.009 0.000 0.741 252 K CB -2.064 30.449 32.500 0.021 0.000 1.542 252 K HN 0.686 nan 8.250 nan 0.000 0.446 253 G N -0.045 108.761 108.800 0.010 0.000 2.347 253 G HA2 -0.391 3.562 3.960 -0.011 0.000 0.247 253 G HA3 -0.391 3.562 3.960 -0.011 0.000 0.247 253 G C 0.322 175.238 174.900 0.027 0.000 1.037 253 G CA 0.520 45.630 45.100 0.017 0.000 0.622 253 G HN 0.472 nan 8.290 nan 0.000 0.521 254 R N 0.932 121.456 120.500 0.041 0.000 2.758 254 R HA 0.404 4.738 4.340 -0.011 0.000 0.263 254 R C -0.186 176.143 176.300 0.048 0.000 1.010 254 R CA 1.145 57.287 56.100 0.070 0.000 1.114 254 R CB 0.186 30.558 30.300 0.119 0.000 0.985 254 R HN 0.213 nan 8.270 nan 0.000 0.439 255 T N 1.886 116.483 114.554 0.072 0.000 2.792 255 T HA 0.257 4.600 4.350 -0.011 0.000 0.280 255 T C -0.500 174.253 174.700 0.090 0.000 0.990 255 T CA -0.650 61.481 62.100 0.052 0.000 0.960 255 T CB 1.583 70.477 68.868 0.043 0.000 0.939 255 T HN 0.151 nan 8.240 nan 0.000 0.439 256 V N 5.213 125.158 119.914 0.051 0.000 2.406 256 V HA 0.362 4.476 4.120 -0.011 0.000 0.272 256 V C 0.596 176.758 176.094 0.115 0.000 1.043 256 V CA -0.552 61.806 62.300 0.097 0.000 0.915 256 V CB 0.583 32.382 31.823 -0.040 0.000 0.988 256 V HN 0.691 nan 8.190 nan 0.000 0.466 257 R N 2.998 123.599 120.500 0.168 0.000 2.486 257 R HA 0.798 5.131 4.340 -0.011 0.000 0.286 257 R C -0.257 176.127 176.300 0.139 0.000 0.999 257 R CA -0.410 55.754 56.100 0.106 0.000 0.993 257 R CB 1.697 32.030 30.300 0.056 0.000 1.084 257 R HN 0.782 nan 8.270 nan 0.000 0.487 258 A N 0.524 123.342 122.820 -0.003 0.000 2.350 258 A HA 0.311 4.625 4.320 -0.011 0.000 0.324 258 A C 0.587 177.964 177.584 -0.345 0.000 1.118 258 A CA -0.698 51.203 52.037 -0.227 0.000 0.783 258 A CB 1.408 20.138 19.000 -0.451 0.000 1.236 258 A HN 0.822 nan 8.150 nan 0.000 0.457 259 S N 0.559 115.939 115.700 -0.533 0.000 2.548 259 S HA 0.322 4.785 4.470 -0.011 0.000 0.215 259 S C 0.248 174.848 174.600 0.001 0.000 0.976 259 S CA 0.273 58.213 58.200 -0.434 0.000 0.908 259 S CB -0.689 61.929 63.200 -0.970 0.000 0.781 259 S HN 1.022 nan 8.310 nan 0.000 0.519 260 F N 0.000 119.875 119.950 -0.125 0.000 2.286 260 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 260 F CA 0.000 57.912 58.000 -0.146 0.000 1.383 260 F CB 0.000 38.864 39.000 -0.226 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574