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 12ca_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLAHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.409 176.519 -0.183 0.000 1.175 5 W CA 0.000 57.273 57.345 -0.120 0.000 1.226 5 W CB 0.000 29.202 29.460 -0.430 0.000 1.126 6 G N 0.608 109.399 108.800 -0.016 0.000 2.529 6 G HA2 0.493 4.445 3.960 -0.013 0.000 0.238 6 G HA3 0.493 4.445 3.960 -0.013 0.000 0.238 6 G C -2.021 172.715 174.900 -0.273 0.000 1.207 6 G CA -0.248 44.604 45.100 -0.413 0.000 0.928 6 G HN 0.529 nan 8.290 nan 0.000 0.495 7 Y N 0.683 120.925 120.300 -0.097 0.000 2.738 7 Y HA 0.473 5.008 4.550 -0.026 0.000 0.249 7 Y C 1.463 177.294 175.900 -0.116 0.000 1.157 7 Y CA -0.335 57.735 58.100 -0.051 0.000 1.189 7 Y CB 0.909 39.335 38.460 -0.057 0.000 1.262 7 Y HN 0.689 nan 8.280 nan 0.000 0.554 8 G N 0.326 109.112 108.800 -0.023 0.000 2.616 8 G HA2 0.133 4.085 3.960 -0.013 0.000 0.268 8 G HA3 0.133 4.085 3.960 -0.013 0.000 0.268 8 G C 0.910 175.779 174.900 -0.053 0.000 1.213 8 G CA -0.258 44.824 45.100 -0.029 0.000 0.926 8 G HN 0.125 nan 8.290 nan 0.000 0.523 9 K N -0.961 119.384 120.400 -0.091 0.000 2.097 9 K HA -0.073 4.239 4.320 -0.013 0.000 0.205 9 K C 1.927 178.321 176.600 -0.344 0.000 1.050 9 K CA 1.694 57.851 56.287 -0.217 0.000 0.938 9 K CB -0.329 31.983 32.500 -0.312 0.000 0.718 9 K HN 0.659 nan 8.250 nan 0.000 0.442 10 H N -1.218 117.784 119.070 -0.113 0.000 2.592 10 H HA 0.160 4.706 4.556 -0.016 0.000 0.265 10 H C 0.231 175.202 175.328 -0.596 0.000 0.955 10 H CA 0.798 56.663 56.048 -0.306 0.000 1.175 10 H CB 0.304 29.959 29.762 -0.178 0.000 1.433 10 H HN 0.375 nan 8.280 nan 0.000 0.537 11 N N -0.515 118.053 118.700 -0.221 0.000 2.184 11 N HA 0.091 4.823 4.740 -0.013 0.000 0.234 11 N C 0.736 176.345 175.510 0.165 0.000 1.282 11 N CA 0.192 53.200 53.050 -0.070 0.000 0.877 11 N CB -0.107 38.371 38.487 -0.015 0.000 1.184 11 N HN 0.128 nan 8.380 nan 0.000 0.510 12 G N 1.481 110.325 108.800 0.072 0.000 2.716 12 G HA2 0.207 4.160 3.960 -0.013 0.000 0.251 12 G HA3 0.207 4.160 3.960 -0.013 0.000 0.251 12 G C -1.477 173.185 174.900 -0.397 0.000 1.224 12 G CA -0.841 44.245 45.100 -0.022 0.000 0.891 12 G HN -0.033 nan 8.290 nan 0.000 0.561 13 P HA -0.110 nan 4.420 nan 0.000 0.220 13 P C 1.605 178.375 177.300 -0.884 0.000 1.144 13 P CA 1.340 63.288 63.100 -1.920 0.000 0.800 13 P CB 0.221 31.148 31.700 -1.288 0.000 0.772 14 E N -1.838 118.111 120.200 -0.418 0.000 2.481 14 E HA -0.143 4.199 4.350 -0.013 0.000 0.195 14 E C 1.088 177.637 176.600 -0.085 0.000 1.047 14 E CA 1.069 57.342 56.400 -0.212 0.000 0.867 14 E CB -0.945 28.634 29.700 -0.202 0.000 0.858 14 E HN 0.481 nan 8.360 nan 0.000 0.513 15 H N -1.446 117.623 119.070 -0.002 0.000 2.827 15 H HA 0.090 4.639 4.556 -0.011 0.000 0.269 15 H C 0.818 176.273 175.328 0.212 0.000 1.031 15 H CA -0.176 55.942 56.048 0.117 0.000 1.202 15 H CB 0.193 30.025 29.762 0.116 0.000 1.511 15 H HN 0.156 nan 8.280 nan 0.000 0.517 16 W N 1.729 123.144 121.300 0.193 0.000 2.363 16 W HA -0.152 4.503 4.660 -0.009 0.000 0.296 16 W C 2.396 179.011 176.519 0.160 0.000 1.212 16 W CA 1.337 58.794 57.345 0.186 0.000 1.260 16 W CB -1.353 28.155 29.460 0.080 0.000 1.131 16 W HN 0.550 nan 8.180 nan 0.000 0.530 17 H N -0.032 119.214 119.070 0.292 0.000 2.426 17 H HA -0.134 4.415 4.556 -0.013 0.000 0.298 17 H C 1.876 177.268 175.328 0.106 0.000 1.107 17 H CA 2.185 58.332 56.048 0.165 0.000 1.298 17 H CB -0.746 29.062 29.762 0.077 0.000 1.377 17 H HN 0.045 nan 8.280 nan 0.000 0.519 18 K N -0.161 119.892 120.400 -0.579 0.000 2.063 18 K HA -0.134 4.178 4.320 -0.013 0.000 0.208 18 K C 1.301 177.755 176.600 -0.243 0.000 1.048 18 K CA 1.683 57.719 56.287 -0.418 0.000 0.928 18 K CB 0.103 32.394 32.500 -0.349 0.000 0.713 18 K HN 0.474 nan 8.250 nan 0.000 0.442 19 D N -1.196 119.035 120.400 -0.282 0.000 2.388 19 D HA 0.053 4.685 4.640 -0.013 0.000 0.208 19 D C -0.347 175.389 176.300 -0.940 0.000 1.035 19 D CA 0.556 54.168 54.000 -0.648 0.000 0.875 19 D CB 0.587 40.880 40.800 -0.847 0.000 0.984 19 D HN 0.032 nan 8.370 nan 0.000 0.508 20 F N 0.810 120.744 119.950 -0.028 0.000 2.660 20 F HA 0.299 4.817 4.527 -0.015 0.000 0.352 20 F C -1.785 174.037 175.800 0.035 0.000 1.257 20 F CA -1.910 56.075 58.000 -0.025 0.000 1.200 20 F CB 1.656 40.605 39.000 -0.086 0.000 1.473 20 F HN -0.246 nan 8.300 nan 0.000 0.561 21 P HA -0.213 nan 4.420 nan 0.000 0.218 21 P C 1.954 179.332 177.300 0.131 0.000 1.146 21 P CA 1.321 64.494 63.100 0.122 0.000 0.813 21 P CB 0.617 32.356 31.700 0.065 0.000 0.778 22 I N -0.737 119.911 120.570 0.130 0.000 2.700 22 I HA -0.211 3.951 4.170 -0.013 0.000 0.261 22 I C 1.959 178.144 176.117 0.115 0.000 1.219 22 I CA 0.718 62.081 61.300 0.105 0.000 1.463 22 I CB -0.242 37.810 38.000 0.088 0.000 1.092 22 I HN -0.118 nan 8.210 nan 0.000 0.452 23 A N 0.573 123.491 122.820 0.164 0.000 2.032 23 A HA -0.229 4.083 4.320 -0.013 0.000 0.221 23 A C 1.994 179.644 177.584 0.110 0.000 1.165 23 A CA 1.587 53.729 52.037 0.175 0.000 0.645 23 A CB -0.337 18.829 19.000 0.278 0.000 0.807 23 A HN 0.496 nan 8.150 nan 0.000 0.453 24 K N -0.309 120.146 120.400 0.092 0.000 2.498 24 K HA 0.236 4.548 4.320 -0.013 0.000 0.207 24 K C 0.920 177.542 176.600 0.038 0.000 1.033 24 K CA 0.115 56.426 56.287 0.041 0.000 1.138 24 K CB 0.588 33.097 32.500 0.016 0.000 0.860 24 K HN 0.381 nan 8.250 nan 0.000 0.490 25 G N 1.085 109.917 108.800 0.054 0.000 2.631 25 G HA2 -0.053 3.899 3.960 -0.013 0.000 0.271 25 G HA3 -0.053 3.899 3.960 -0.013 0.000 0.271 25 G C 0.577 175.504 174.900 0.045 0.000 1.302 25 G CA -0.296 44.834 45.100 0.050 0.000 1.002 25 G HN 0.071 nan 8.290 nan 0.000 0.519 26 E N -0.578 119.651 120.200 0.048 0.000 2.385 26 E HA -0.022 4.320 4.350 -0.013 0.000 0.194 26 E C 1.533 178.175 176.600 0.070 0.000 1.013 26 E CA 0.417 56.847 56.400 0.049 0.000 0.866 26 E CB 0.241 29.968 29.700 0.045 0.000 0.832 26 E HN 0.665 nan 8.360 nan 0.000 0.500 27 R N 0.593 121.147 120.500 0.090 0.000 2.795 27 R HA 0.274 4.606 4.340 -0.013 0.000 0.320 27 R C -0.070 176.328 176.300 0.163 0.000 1.223 27 R CA -0.398 55.785 56.100 0.138 0.000 1.305 27 R CB 0.352 30.736 30.300 0.141 0.000 1.318 27 R HN -0.229 nan 8.270 nan 0.000 0.636 28 Q N 0.913 120.789 119.800 0.126 0.000 2.299 28 Q HA 0.330 4.662 4.340 -0.013 0.000 0.246 28 Q C -0.505 175.574 176.000 0.132 0.000 0.935 28 Q CA 0.026 55.901 55.803 0.120 0.000 0.887 28 Q CB 2.070 30.853 28.738 0.076 0.000 1.223 28 Q HN 0.312 nan 8.270 nan 0.000 0.439 29 S N 2.736 118.514 115.700 0.130 0.000 2.536 29 S HA 0.651 5.113 4.470 -0.013 0.000 0.298 29 S C -2.345 172.212 174.600 -0.073 0.000 1.083 29 S CA -1.149 57.072 58.200 0.036 0.000 0.995 29 S CB 1.963 65.216 63.200 0.089 0.000 1.058 29 S HN 0.428 nan 8.310 nan 0.000 0.488 30 P HA 0.593 nan 4.420 nan 0.000 0.281 30 P C -0.976 176.117 177.300 -0.346 0.000 1.281 30 P CA -0.546 62.174 63.100 -0.633 0.000 0.811 30 P CB 0.863 32.033 31.700 -0.883 0.000 1.154 31 V N -3.540 116.159 119.914 -0.357 0.000 3.181 31 V HA 0.605 4.717 4.120 -0.013 0.000 0.308 31 V C -1.144 174.859 176.094 -0.151 0.000 1.214 31 V CA -1.053 61.104 62.300 -0.238 0.000 1.053 31 V CB 1.614 33.218 31.823 -0.365 0.000 1.069 31 V HN 0.409 nan 8.190 nan 0.000 0.441 32 D N 0.815 121.125 120.400 -0.150 0.000 2.264 32 D HA 0.476 5.108 4.640 -0.013 0.000 0.250 32 D C -0.328 175.863 176.300 -0.182 0.000 1.113 32 D CA -0.255 53.669 54.000 -0.127 0.000 0.871 32 D CB 0.932 41.666 40.800 -0.109 0.000 1.167 32 D HN 0.671 nan 8.370 nan 0.000 0.447 33 I N 3.384 123.822 120.570 -0.220 0.000 2.291 33 I HA 0.138 4.300 4.170 -0.013 0.000 0.290 33 I C -0.033 175.875 176.117 -0.348 0.000 1.050 33 I CA -0.663 60.410 61.300 -0.379 0.000 1.245 33 I CB 0.971 38.574 38.000 -0.662 0.000 1.405 33 I HN 0.350 nan 8.210 nan 0.000 0.478 34 D N 5.456 125.706 120.400 -0.251 0.000 2.365 34 D HA 0.029 4.661 4.640 -0.013 0.000 0.237 34 D C 1.455 177.646 176.300 -0.182 0.000 1.190 34 D CA -0.200 53.707 54.000 -0.155 0.000 0.867 34 D CB 1.260 42.014 40.800 -0.077 0.000 1.050 34 D HN 0.660 nan 8.370 nan 0.000 0.491 35 T N 1.175 115.593 114.554 -0.226 0.000 2.962 35 T HA -0.166 4.176 4.350 -0.013 0.000 0.270 35 T C 1.389 175.963 174.700 -0.210 0.000 1.088 35 T CA 0.996 62.975 62.100 -0.201 0.000 1.127 35 T CB -0.228 68.543 68.868 -0.162 0.000 0.883 35 T HN 0.481 nan 8.240 nan 0.000 0.493 36 H N 0.022 119.099 119.070 0.012 0.000 2.544 36 H HA 0.219 4.767 4.556 -0.013 0.000 0.269 36 H C 1.796 177.125 175.328 0.002 0.000 0.970 36 H CA 1.066 57.123 56.048 0.014 0.000 1.219 36 H CB 0.149 29.916 29.762 0.007 0.000 1.421 36 H HN 0.397 nan 8.280 nan 0.000 0.555 37 T N 0.244 114.840 114.554 0.071 0.000 3.015 37 T HA 0.273 4.615 4.350 -0.013 0.000 0.250 37 T C 1.044 175.749 174.700 0.008 0.000 1.057 37 T CA 0.153 62.272 62.100 0.031 0.000 1.066 37 T CB 0.096 68.969 68.868 0.009 0.000 0.959 37 T HN 0.327 nan 8.240 nan 0.000 0.488 38 A N 2.039 124.852 122.820 -0.011 0.000 2.520 38 A HA 0.350 4.662 4.320 -0.013 0.000 0.235 38 A C 0.422 178.027 177.584 0.034 0.000 1.065 38 A CA 0.269 52.312 52.037 0.009 0.000 0.764 38 A CB 0.221 19.238 19.000 0.029 0.000 1.002 38 A HN 0.106 nan 8.150 nan 0.000 0.502 39 K N 1.651 122.073 120.400 0.037 0.000 2.274 39 K HA 0.218 4.530 4.320 -0.013 0.000 0.262 39 K C -1.459 175.143 176.600 0.003 0.000 0.961 39 K CA -0.488 55.818 56.287 0.030 0.000 0.833 39 K CB 1.104 33.616 32.500 0.020 0.000 1.102 39 K HN 0.686 nan 8.250 nan 0.000 0.436 40 Y N 3.449 123.700 120.300 -0.081 0.000 2.537 40 Y HA 0.019 4.561 4.550 -0.013 0.000 0.339 40 Y C -0.355 175.503 175.900 -0.071 0.000 1.066 40 Y CA -0.010 58.017 58.100 -0.122 0.000 1.357 40 Y CB 0.366 38.753 38.460 -0.122 0.000 1.175 40 Y HN 0.444 nan 8.280 nan 0.000 0.525 41 D N 9.157 129.086 120.400 -0.786 0.000 2.440 41 D HA 0.294 4.927 4.640 -0.013 0.000 0.239 41 D C -2.201 173.591 176.300 -0.846 0.000 1.084 41 D CA -2.631 51.013 54.000 -0.593 0.000 0.843 41 D CB 1.856 42.492 40.800 -0.274 0.000 1.097 41 D HN 0.340 nan 8.370 nan 0.000 0.531 42 P HA -0.027 nan 4.420 nan 0.000 0.241 42 P C 0.820 178.019 177.300 -0.169 0.000 1.191 42 P CA 0.347 63.218 63.100 -0.381 0.000 0.771 42 P CB 0.131 31.803 31.700 -0.047 0.000 0.929 43 S N -1.429 114.177 115.700 -0.157 0.000 2.603 43 S HA 0.075 4.537 4.470 -0.013 0.000 0.220 43 S C 0.709 175.274 174.600 -0.058 0.000 0.967 43 S CA -0.230 57.925 58.200 -0.075 0.000 0.920 43 S CB -0.849 62.318 63.200 -0.055 0.000 0.773 43 S HN -0.095 nan 8.310 nan 0.000 0.529 44 L N 2.795 123.963 121.223 -0.091 0.000 2.313 44 L HA 0.433 4.765 4.340 -0.013 0.000 0.282 44 L C 0.215 177.098 176.870 0.021 0.000 1.092 44 L CA 0.281 55.108 54.840 -0.022 0.000 0.831 44 L CB 0.577 42.603 42.059 -0.055 0.000 1.159 44 L HN 0.117 nan 8.230 nan 0.000 0.442 45 K N 4.763 125.199 120.400 0.060 0.000 2.126 45 K HA 0.430 4.742 4.320 -0.013 0.000 0.257 45 K C -2.228 174.443 176.600 0.118 0.000 1.007 45 K CA -1.408 54.913 56.287 0.058 0.000 0.928 45 K CB 0.147 32.662 32.500 0.025 0.000 1.013 45 K HN 0.329 nan 8.250 nan 0.000 0.473 46 P HA 0.020 nan 4.420 nan 0.000 0.272 46 P C -0.517 176.805 177.300 0.038 0.000 1.223 46 P CA -0.269 62.891 63.100 0.099 0.000 0.784 46 P CB 0.486 32.211 31.700 0.043 0.000 0.923 47 L N 1.323 122.553 121.223 0.012 0.000 2.439 47 L HA 0.208 4.540 4.340 -0.013 0.000 0.269 47 L C 0.678 177.465 176.870 -0.140 0.000 1.179 47 L CA 0.437 55.187 54.840 -0.151 0.000 0.828 47 L CB 0.579 42.503 42.059 -0.224 0.000 1.106 47 L HN 0.381 nan 8.230 nan 0.000 0.467 48 S N 2.515 118.104 115.700 -0.185 0.000 2.745 48 S HA 0.460 4.922 4.470 -0.013 0.000 0.283 48 S C -0.869 173.585 174.600 -0.244 0.000 1.170 48 S CA -0.618 57.477 58.200 -0.174 0.000 1.119 48 S CB 0.732 63.856 63.200 -0.126 0.000 1.035 48 S HN 0.265 nan 8.310 nan 0.000 0.483 49 V N 4.270 124.004 119.914 -0.300 0.000 2.370 49 V HA 0.536 4.648 4.120 -0.013 0.000 0.283 49 V C 0.020 175.862 176.094 -0.420 0.000 1.023 49 V CA -0.629 61.366 62.300 -0.509 0.000 0.857 49 V CB 1.574 32.978 31.823 -0.697 0.000 0.985 49 V HN 0.799 nan 8.190 nan 0.000 0.443 50 S N 4.717 120.202 115.700 -0.358 0.000 2.406 50 S HA 0.467 4.929 4.470 -0.013 0.000 0.224 50 S C -0.433 174.186 174.600 0.031 0.000 1.426 50 S CA -0.360 57.755 58.200 -0.142 0.000 1.179 50 S CB 0.104 63.265 63.200 -0.065 0.000 1.042 50 S HN 0.676 nan 8.310 nan 0.000 0.479 51 Y N 1.392 121.675 120.300 -0.029 0.000 2.557 51 Y HA 0.130 4.674 4.550 -0.010 0.000 0.247 51 Y C 1.767 177.665 175.900 -0.004 0.000 1.164 51 Y CA -1.505 56.581 58.100 -0.022 0.000 1.218 51 Y CB -0.234 38.206 38.460 -0.034 0.000 1.210 51 Y HN 0.547 nan 8.280 nan 0.000 0.529 52 D N -0.208 120.267 120.400 0.124 0.000 2.182 52 D HA -0.226 4.406 4.640 -0.013 0.000 0.201 52 D C 1.179 177.522 176.300 0.072 0.000 0.986 52 D CA 1.060 55.102 54.000 0.071 0.000 0.847 52 D CB 0.095 40.914 40.800 0.032 0.000 0.942 52 D HN 0.257 nan 8.370 nan 0.000 0.467 53 Q N 0.383 120.234 119.800 0.084 0.000 2.204 53 Q HA 0.384 4.716 4.340 -0.013 0.000 0.209 53 Q C -0.379 175.682 176.000 0.100 0.000 0.861 53 Q CA -0.304 55.544 55.803 0.075 0.000 0.971 53 Q CB 0.539 29.312 28.738 0.058 0.000 1.095 53 Q HN 0.343 nan 8.270 nan 0.000 0.486 54 A N -0.128 122.771 122.820 0.132 0.000 2.445 54 A HA 0.432 4.744 4.320 -0.013 0.000 0.242 54 A C -0.210 177.504 177.584 0.218 0.000 1.075 54 A CA 0.203 52.355 52.037 0.192 0.000 0.777 54 A CB 0.405 19.527 19.000 0.202 0.000 1.013 54 A HN 0.249 nan 8.150 nan 0.000 0.493 55 T N 2.211 116.935 114.554 0.282 0.000 2.963 55 T HA 0.451 4.793 4.350 -0.013 0.000 0.328 55 T C -0.034 174.717 174.700 0.086 0.000 1.048 55 T CA -0.249 61.949 62.100 0.163 0.000 1.033 55 T CB 0.615 69.550 68.868 0.112 0.000 1.010 55 T HN 0.878 nan 8.240 nan 0.000 0.469 56 S N 3.233 118.860 115.700 -0.122 0.000 2.586 56 S HA 0.598 5.060 4.470 -0.013 0.000 0.274 56 S C 0.816 175.280 174.600 -0.226 0.000 1.281 56 S CA -0.938 56.956 58.200 -0.510 0.000 1.035 56 S CB 1.198 64.105 63.200 -0.488 0.000 0.962 56 S HN 0.575 nan 8.310 nan 0.000 0.512 57 L N 0.520 121.611 121.223 -0.220 0.000 2.586 57 L HA 0.381 4.713 4.340 -0.013 0.000 0.204 57 L C 0.743 177.586 176.870 -0.045 0.000 1.053 57 L CA 0.038 54.822 54.840 -0.094 0.000 0.856 57 L CB 0.111 42.128 42.059 -0.070 0.000 1.192 57 L HN 0.888 nan 8.230 nan 0.000 0.484 58 R N -0.676 119.783 120.500 -0.067 0.000 2.728 58 R HA 0.520 4.853 4.340 -0.013 0.000 0.274 58 R C -1.532 174.690 176.300 -0.131 0.000 1.030 58 R CA -0.641 55.440 56.100 -0.031 0.000 0.876 58 R CB 1.534 31.804 30.300 -0.049 0.000 1.259 58 R HN -0.033 nan 8.270 nan 0.000 0.468 59 I N 1.602 122.062 120.570 -0.183 0.000 2.436 59 I HA 0.605 4.767 4.170 -0.013 0.000 0.289 59 I C -1.680 174.324 176.117 -0.189 0.000 1.010 59 I CA -1.359 59.755 61.300 -0.311 0.000 1.098 59 I CB 1.734 39.349 38.000 -0.641 0.000 1.266 59 I HN 0.697 nan 8.210 nan 0.000 0.434 60 L N 7.941 129.086 121.223 -0.130 0.000 2.388 60 L HA 0.576 4.908 4.340 -0.013 0.000 0.264 60 L C -1.418 175.423 176.870 -0.049 0.000 0.998 60 L CA -0.331 54.455 54.840 -0.090 0.000 0.817 60 L CB 1.921 43.928 42.059 -0.087 0.000 1.338 60 L HN 0.597 nan 8.230 nan 0.000 0.414 61 N N 2.292 120.961 118.700 -0.051 0.000 2.485 61 N HA 0.192 4.924 4.740 -0.013 0.000 0.243 61 N C -0.288 175.180 175.510 -0.071 0.000 0.987 61 N CA -0.308 52.725 53.050 -0.029 0.000 0.940 61 N CB 0.677 39.150 38.487 -0.024 0.000 1.122 61 N HN 0.803 nan 8.380 nan 0.000 0.509 62 N N 2.972 121.586 118.700 -0.143 0.000 2.336 62 N HA 0.139 4.871 4.740 -0.013 0.000 0.189 62 N C 1.061 176.462 175.510 -0.182 0.000 1.113 62 N CA 0.493 53.422 53.050 -0.201 0.000 0.858 62 N CB 0.093 38.388 38.487 -0.321 0.000 0.970 62 N HN 0.622 nan 8.380 nan 0.000 0.471 63 G N 0.250 108.999 108.800 -0.085 0.000 2.194 63 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.236 63 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.236 63 G C 0.588 175.625 174.900 0.227 0.000 0.987 63 G CA 0.498 45.629 45.100 0.052 0.000 0.635 63 G HN 0.746 nan 8.290 nan 0.000 0.520 64 H N -1.580 117.606 119.070 0.192 0.000 3.771 64 H HA 0.702 5.267 4.556 0.014 0.000 0.260 64 H C 0.661 176.129 175.328 0.233 0.000 1.158 64 H CA 0.825 57.057 56.048 0.307 0.000 1.170 64 H CB 0.391 30.262 29.762 0.181 0.000 1.539 64 H HN 1.497 nan 8.280 nan 0.000 0.634 65 A N 1.175 123.999 122.820 0.007 0.000 2.410 65 A HA 0.458 4.770 4.320 -0.013 0.000 0.300 65 A C -2.058 175.561 177.584 0.059 0.000 1.077 65 A CA -0.620 51.450 52.037 0.056 0.000 0.610 65 A CB 0.312 19.302 19.000 -0.016 0.000 1.371 65 A HN 0.261 nan 8.150 nan 0.000 0.510 66 F N 0.385 120.379 119.950 0.072 0.000 2.482 66 F HA 0.775 5.282 4.527 -0.034 0.000 0.331 66 F C -0.467 175.320 175.800 -0.021 0.000 1.115 66 F CA -0.782 57.190 58.000 -0.047 0.000 0.955 66 F CB 1.367 40.293 39.000 -0.123 0.000 1.136 66 F HN 0.501 nan 8.300 nan 0.000 0.452 67 N N 2.334 121.026 118.700 -0.012 0.000 2.321 67 N HA 0.561 5.293 4.740 -0.013 0.000 0.299 67 N C -1.694 173.705 175.510 -0.186 0.000 1.048 67 N CA -0.994 51.996 53.050 -0.101 0.000 0.836 67 N CB 2.831 41.264 38.487 -0.090 0.000 1.269 67 N HN 0.440 nan 8.380 nan 0.000 0.486 68 V N 2.424 122.110 119.914 -0.379 0.000 2.311 68 V HA 0.198 4.310 4.120 -0.013 0.000 0.275 68 V C -0.191 175.682 176.094 -0.369 0.000 1.022 68 V CA -0.456 61.507 62.300 -0.562 0.000 0.830 68 V CB 0.739 31.899 31.823 -1.104 0.000 1.012 68 V HN 0.650 nan 8.190 nan 0.000 0.452 69 E N 3.946 123.984 120.200 -0.270 0.000 2.283 69 E HA 0.666 5.008 4.350 -0.013 0.000 0.271 69 E C -1.305 175.156 176.600 -0.233 0.000 1.031 69 E CA -0.338 55.996 56.400 -0.111 0.000 0.868 69 E CB 1.698 31.350 29.700 -0.079 0.000 1.094 69 E HN 0.492 nan 8.360 nan 0.000 0.401 70 F N 0.350 120.285 119.950 -0.025 0.000 2.577 70 F HA 0.178 4.697 4.527 -0.013 0.000 0.318 70 F C -0.010 175.809 175.800 0.032 0.000 1.065 70 F CA -1.166 56.841 58.000 0.011 0.000 0.929 70 F CB 1.409 40.410 39.000 0.002 0.000 1.237 70 F HN 0.289 nan 8.300 nan 0.000 0.468 71 D N 1.757 122.295 120.400 0.231 0.000 2.346 71 D HA 0.083 4.715 4.640 -0.013 0.000 0.260 71 D C -0.168 176.245 176.300 0.188 0.000 1.252 71 D CA -0.030 54.069 54.000 0.165 0.000 0.895 71 D CB 0.383 41.252 40.800 0.116 0.000 1.097 71 D HN 0.534 nan 8.370 nan 0.000 0.489 72 D N 1.201 121.728 120.400 0.212 0.000 2.772 72 D HA -0.024 4.608 4.640 -0.013 0.000 0.272 72 D C 0.643 177.113 176.300 0.283 0.000 1.314 72 D CA -0.290 53.861 54.000 0.252 0.000 0.835 72 D CB -0.321 40.719 40.800 0.400 0.000 1.080 72 D HN 0.189 nan 8.370 nan 0.000 0.482 73 S N -1.143 114.669 115.700 0.188 0.000 2.528 73 S HA 0.076 4.538 4.470 -0.013 0.000 0.219 73 S C 0.714 175.388 174.600 0.123 0.000 0.985 73 S CA 0.008 58.306 58.200 0.164 0.000 0.914 73 S CB 0.101 63.371 63.200 0.117 0.000 0.776 73 S HN 0.283 nan 8.310 nan 0.000 0.526 74 Q N 0.047 119.905 119.800 0.097 0.000 2.462 74 Q HA 0.328 4.660 4.340 -0.013 0.000 0.285 74 Q C -1.901 174.114 176.000 0.026 0.000 1.035 74 Q CA -0.846 54.990 55.803 0.054 0.000 0.799 74 Q CB 1.363 30.130 28.738 0.049 0.000 1.452 74 Q HN 0.036 nan 8.270 nan 0.000 0.404 75 D N 1.622 122.021 120.400 -0.001 0.000 2.745 75 D HA 0.048 4.680 4.640 -0.013 0.000 0.229 75 D C 0.348 176.654 176.300 0.011 0.000 1.088 75 D CA 0.544 54.531 54.000 -0.022 0.000 1.054 75 D CB 0.287 41.064 40.800 -0.038 0.000 1.132 75 D HN 0.256 nan 8.370 nan 0.000 0.464 76 K N 0.307 120.726 120.400 0.031 0.000 2.029 76 K HA 0.163 4.475 4.320 -0.013 0.000 0.205 76 K C 0.711 177.358 176.600 0.078 0.000 1.042 76 K CA 0.527 56.849 56.287 0.058 0.000 0.949 76 K CB 0.386 32.935 32.500 0.082 0.000 0.740 76 K HN 0.150 nan 8.250 nan 0.000 0.442 77 A N 1.861 124.726 122.820 0.075 0.000 2.293 77 A HA 0.470 4.782 4.320 -0.013 0.000 0.312 77 A C -0.535 177.163 177.584 0.190 0.000 1.309 77 A CA -0.665 51.468 52.037 0.160 0.000 0.839 77 A CB 0.570 19.531 19.000 -0.065 0.000 1.155 77 A HN 0.073 nan 8.150 nan 0.000 0.501 78 V N 0.846 120.887 119.914 0.212 0.000 2.914 78 V HA 0.780 4.892 4.120 -0.013 0.000 0.314 78 V C -0.651 175.466 176.094 0.038 0.000 1.084 78 V CA -0.991 61.380 62.300 0.118 0.000 0.963 78 V CB 1.885 33.712 31.823 0.008 0.000 1.025 78 V HN 0.761 nan 8.190 nan 0.000 0.432 79 L N 3.478 124.692 121.223 -0.015 0.000 2.362 79 L HA 0.765 5.097 4.340 -0.013 0.000 0.275 79 L C -0.503 176.277 176.870 -0.151 0.000 0.998 79 L CA -0.393 54.314 54.840 -0.221 0.000 0.820 79 L CB 1.735 43.458 42.059 -0.560 0.000 1.270 79 L HN 1.119 nan 8.230 nan 0.000 0.415 80 K N 2.720 123.014 120.400 -0.176 0.000 2.507 80 K HA 0.809 5.122 4.320 -0.013 0.000 0.284 80 K C -0.169 176.340 176.600 -0.151 0.000 1.038 80 K CA -0.376 55.844 56.287 -0.112 0.000 0.903 80 K CB 1.548 34.011 32.500 -0.062 0.000 1.531 80 K HN 0.674 nan 8.250 nan 0.000 0.430 81 G N -0.546 108.192 108.800 -0.104 0.000 2.698 81 G HA2 0.162 4.114 3.960 -0.013 0.000 0.233 81 G HA3 0.162 4.114 3.960 -0.013 0.000 0.233 81 G C 0.549 175.369 174.900 -0.133 0.000 1.352 81 G CA 0.370 45.414 45.100 -0.093 0.000 0.879 81 G HN 1.797 nan 8.290 nan 0.000 0.567 82 G N -1.144 107.606 108.800 -0.083 0.000 2.527 82 G HA2 -0.002 3.950 3.960 -0.013 0.000 0.268 82 G HA3 -0.002 3.950 3.960 -0.013 0.000 0.268 82 G C -0.364 174.526 174.900 -0.018 0.000 1.175 82 G CA 1.445 46.507 45.100 -0.064 0.000 0.962 82 G HN 1.581 nan 8.290 nan 0.000 0.560 83 P HA 0.195 nan 4.420 nan 0.000 0.236 83 P C 1.061 178.324 177.300 -0.062 0.000 1.177 83 P CA 0.453 63.544 63.100 -0.015 0.000 0.773 83 P CB 0.099 31.806 31.700 0.012 0.000 0.878 84 L N 0.730 121.874 121.223 -0.131 0.000 2.436 84 L HA 0.230 4.562 4.340 -0.013 0.000 0.265 84 L C 0.410 177.279 176.870 -0.003 0.000 1.168 84 L CA 0.193 54.967 54.840 -0.110 0.000 0.815 84 L CB 0.186 42.084 42.059 -0.269 0.000 1.109 84 L HN -0.182 nan 8.230 nan 0.000 0.462 85 D N 2.131 122.583 120.400 0.086 0.000 2.471 85 D HA 0.521 5.153 4.640 -0.013 0.000 0.245 85 D C 0.296 176.662 176.300 0.111 0.000 1.116 85 D CA 0.364 54.409 54.000 0.074 0.000 0.853 85 D CB 1.836 42.668 40.800 0.054 0.000 1.123 85 D HN 0.760 nan 8.370 nan 0.000 0.540 86 G N 2.026 110.858 108.800 0.053 0.000 2.660 86 G HA2 -0.166 3.786 3.960 -0.013 0.000 0.247 86 G HA3 -0.166 3.786 3.960 -0.013 0.000 0.247 86 G C -0.464 174.468 174.900 0.053 0.000 1.328 86 G CA -0.892 44.206 45.100 -0.005 0.000 0.884 86 G HN 0.382 nan 8.290 nan 0.000 0.531 87 T N 0.912 115.432 114.554 -0.056 0.000 2.799 87 T HA 0.608 4.950 4.350 -0.013 0.000 0.286 87 T C -0.937 173.660 174.700 -0.173 0.000 0.973 87 T CA 0.121 62.192 62.100 -0.049 0.000 1.035 87 T CB 1.052 69.858 68.868 -0.103 0.000 0.932 87 T HN 0.486 nan 8.240 nan 0.000 0.469 88 Y N 1.763 121.960 120.300 -0.172 0.000 2.335 88 Y HA 0.477 5.018 4.550 -0.015 0.000 0.338 88 Y C 0.816 176.610 175.900 -0.176 0.000 0.977 88 Y CA -1.102 56.888 58.100 -0.182 0.000 1.114 88 Y CB 1.228 39.608 38.460 -0.133 0.000 1.182 88 Y HN 0.358 nan 8.280 nan 0.000 0.463 89 R N 2.666 122.974 120.500 -0.319 0.000 2.312 89 R HA 0.386 4.718 4.340 -0.013 0.000 0.311 89 R C -0.985 175.194 176.300 -0.202 0.000 1.004 89 R CA -1.166 54.723 56.100 -0.352 0.000 0.902 89 R CB 1.266 31.099 30.300 -0.779 0.000 1.073 89 R HN 0.563 nan 8.270 nan 0.000 0.457 90 L N 4.503 125.654 121.223 -0.119 0.000 2.477 90 L HA 0.088 4.421 4.340 -0.013 0.000 0.272 90 L C 0.472 177.250 176.870 -0.155 0.000 1.157 90 L CA 0.857 55.467 54.840 -0.384 0.000 0.889 90 L CB 0.411 42.095 42.059 -0.624 0.000 1.158 90 L HN 0.806 nan 8.230 nan 0.000 0.473 91 I N 2.531 123.075 120.570 -0.043 0.000 3.565 91 I HA 0.169 4.331 4.170 -0.013 0.000 0.287 91 I C -0.217 175.985 176.117 0.141 0.000 1.193 91 I CA 0.130 61.517 61.300 0.145 0.000 1.402 91 I CB 0.306 38.447 38.000 0.235 0.000 1.284 91 I HN 0.923 nan 8.210 nan 0.000 0.454 92 Q N 0.298 120.141 119.800 0.071 0.000 2.756 92 Q HA 0.367 4.699 4.340 -0.013 0.000 0.295 92 Q C -1.302 174.783 176.000 0.142 0.000 0.903 92 Q CA -0.791 55.104 55.803 0.154 0.000 0.768 92 Q CB 1.324 30.109 28.738 0.078 0.000 1.472 92 Q HN 0.141 nan 8.270 nan 0.000 0.416 93 F N -0.926 119.094 119.950 0.116 0.000 2.601 93 F HA 0.933 5.456 4.527 -0.007 0.000 0.309 93 F C -1.064 174.687 175.800 -0.083 0.000 1.089 93 F CA -0.489 57.463 58.000 -0.080 0.000 0.940 93 F CB 1.932 40.862 39.000 -0.115 0.000 1.273 93 F HN 0.905 nan 8.300 nan 0.000 0.450 94 H N -0.125 118.991 119.070 0.076 0.000 2.918 94 H HA 0.658 5.210 4.556 -0.006 0.000 0.303 94 H C -2.243 172.889 175.328 -0.327 0.000 1.380 94 H CA -1.078 54.868 56.048 -0.170 0.000 1.134 94 H CB 1.728 31.400 29.762 -0.149 0.000 1.842 94 H HN 0.646 nan 8.280 nan 0.000 0.533 95 F N -0.466 119.444 119.950 -0.067 0.000 2.640 95 F HA 0.516 5.030 4.527 -0.020 0.000 0.324 95 F C -0.064 175.768 175.800 0.054 0.000 1.077 95 F CA -0.709 57.360 58.000 0.115 0.000 0.965 95 F CB 1.770 41.002 39.000 0.388 0.000 1.351 95 F HN 0.430 nan 8.300 nan 0.000 0.487 96 H N 0.090 119.523 119.070 0.606 0.000 2.689 96 H HA 0.305 4.855 4.556 -0.009 0.000 0.346 96 H C -1.584 174.060 175.328 0.527 0.000 1.037 96 H CA -0.943 55.305 56.048 0.333 0.000 1.234 96 H CB 1.780 31.720 29.762 0.297 0.000 1.572 96 H HN 0.813 nan 8.280 nan 0.000 0.524 97 W N 2.050 123.635 121.300 0.476 0.000 2.992 97 W HA 0.753 5.393 4.660 -0.033 0.000 0.342 97 W C -0.511 176.256 176.519 0.414 0.000 1.176 97 W CA -1.363 56.217 57.345 0.392 0.000 1.118 97 W CB 0.650 30.349 29.460 0.399 0.000 1.457 97 W HN 0.649 nan 8.180 nan 0.000 0.573 98 G N -0.269 108.830 108.800 0.499 0.000 2.667 98 G HA2 0.407 4.359 3.960 -0.013 0.000 0.310 98 G HA3 0.407 4.359 3.960 -0.013 0.000 0.310 98 G C 0.359 175.503 174.900 0.406 0.000 1.259 98 G CA -0.397 44.968 45.100 0.443 0.000 1.019 98 G HN 0.867 nan 8.290 nan 0.000 0.496 99 S N -1.396 114.500 115.700 0.327 0.000 2.436 99 S HA 0.171 4.633 4.470 -0.013 0.000 0.228 99 S C 0.728 175.443 174.600 0.191 0.000 1.014 99 S CA 0.527 58.877 58.200 0.250 0.000 0.950 99 S CB -0.159 63.166 63.200 0.208 0.000 0.784 99 S HN 0.204 nan 8.310 nan 0.000 0.504 100 L N 1.137 122.465 121.223 0.176 0.000 2.303 100 L HA 0.528 4.860 4.340 -0.013 0.000 0.256 100 L C 0.212 177.141 176.870 0.098 0.000 1.034 100 L CA -0.473 54.437 54.840 0.116 0.000 0.832 100 L CB 1.197 43.312 42.059 0.092 0.000 1.403 100 L HN -0.044 nan 8.230 nan 0.000 0.419 101 D N 0.616 121.053 120.400 0.060 0.000 2.312 101 D HA -0.038 4.594 4.640 -0.013 0.000 0.211 101 D C 1.672 177.978 176.300 0.010 0.000 0.964 101 D CA 1.102 55.126 54.000 0.039 0.000 0.877 101 D CB 0.278 41.092 40.800 0.023 0.000 0.924 101 D HN 0.819 nan 8.370 nan 0.000 0.515 102 G N 0.051 108.850 108.800 -0.003 0.000 2.650 102 G HA2 -0.082 3.870 3.960 -0.013 0.000 0.214 102 G HA3 -0.082 3.870 3.960 -0.013 0.000 0.214 102 G C 0.576 175.423 174.900 -0.088 0.000 1.136 102 G CA 0.161 45.236 45.100 -0.043 0.000 0.789 102 G HN 0.383 nan 8.290 nan 0.000 0.536 103 Q N -3.209 116.547 119.800 -0.075 0.000 2.462 103 Q HA 0.623 4.955 4.340 -0.013 0.000 0.285 103 Q C 0.067 175.942 176.000 -0.209 0.000 1.035 103 Q CA -0.519 55.150 55.803 -0.223 0.000 0.799 103 Q CB 1.795 30.446 28.738 -0.144 0.000 1.452 103 Q HN 0.286 nan 8.270 nan 0.000 0.404 104 G N 0.698 109.161 108.800 -0.562 0.000 3.675 104 G HA2 -0.148 3.805 3.960 -0.013 0.000 0.206 104 G HA3 -0.148 3.805 3.960 -0.013 0.000 0.206 104 G C 0.089 174.891 174.900 -0.163 0.000 1.086 104 G CA 0.088 45.024 45.100 -0.273 0.000 0.894 104 G HN 1.098 nan 8.290 nan 0.000 0.412 105 S N 0.493 116.142 115.700 -0.085 0.000 2.600 105 S HA 0.565 5.027 4.470 -0.013 0.000 0.265 105 S C 0.801 175.425 174.600 0.040 0.000 1.325 105 S CA 0.749 59.053 58.200 0.173 0.000 1.002 105 S CB 1.967 65.426 63.200 0.431 0.000 0.921 105 S HN 0.389 nan 8.310 nan 0.000 0.554 106 E N 0.263 120.580 120.200 0.195 0.000 2.175 106 E HA 0.069 4.411 4.350 -0.013 0.000 0.195 106 E C -0.139 176.460 176.600 -0.001 0.000 0.934 106 E CA 0.341 56.794 56.400 0.089 0.000 0.870 106 E CB -0.082 29.631 29.700 0.023 0.000 0.838 106 E HN 0.766 nan 8.360 nan 0.000 0.474 107 H N 0.601 119.790 119.070 0.197 0.000 2.551 107 H HA 0.192 4.739 4.556 -0.014 0.000 0.358 107 H C 0.108 175.590 175.328 0.257 0.000 1.151 107 H CA 0.312 56.481 56.048 0.202 0.000 1.374 107 H CB 1.134 31.052 29.762 0.260 0.000 1.473 107 H HN 0.010 nan 8.280 nan 0.000 0.574 108 T N -1.194 113.473 114.554 0.189 0.000 2.901 108 T HA 0.645 4.987 4.350 -0.013 0.000 0.293 108 T C -0.961 173.699 174.700 -0.067 0.000 1.084 108 T CA -0.993 61.106 62.100 -0.001 0.000 1.008 108 T CB 1.212 70.033 68.868 -0.077 0.000 1.170 108 T HN 0.281 nan 8.240 nan 0.000 0.509 109 V N 2.030 121.851 119.914 -0.155 0.000 2.409 109 V HA 0.378 4.491 4.120 -0.013 0.000 0.290 109 V C -0.639 175.367 176.094 -0.146 0.000 1.017 109 V CA -0.718 61.475 62.300 -0.179 0.000 0.841 109 V CB 0.816 32.575 31.823 -0.108 0.000 1.003 109 V HN 1.105 nan 8.190 nan 0.000 0.426 110 D N 4.553 124.868 120.400 -0.141 0.000 2.708 110 D HA -0.180 4.452 4.640 -0.013 0.000 0.236 110 D C 1.091 177.340 176.300 -0.086 0.000 1.146 110 D CA 1.078 55.026 54.000 -0.085 0.000 0.662 110 D CB -0.459 40.315 40.800 -0.044 0.000 1.059 110 D HN 0.832 nan 8.370 nan 0.000 0.428 111 K N -2.785 117.553 120.400 -0.103 0.000 3.587 111 K HA -0.254 4.058 4.320 -0.013 0.000 0.294 111 K C 0.580 177.098 176.600 -0.136 0.000 1.279 111 K CA 1.306 57.533 56.287 -0.100 0.000 1.004 111 K CB -1.266 31.190 32.500 -0.074 0.000 1.276 111 K HN 0.567 nan 8.250 nan 0.000 0.459 112 K N 2.567 122.860 120.400 -0.177 0.000 2.379 112 K HA 0.113 4.425 4.320 -0.013 0.000 0.284 112 K C -0.486 175.907 176.600 -0.345 0.000 1.044 112 K CA 0.185 56.308 56.287 -0.272 0.000 0.974 112 K CB 0.468 32.764 32.500 -0.342 0.000 0.962 112 K HN -0.003 nan 8.250 nan 0.000 0.474 113 K N 3.685 123.877 120.400 -0.347 0.000 2.182 113 K HA 0.221 4.533 4.320 -0.013 0.000 0.262 113 K C -0.951 175.421 176.600 -0.380 0.000 0.957 113 K CA -0.687 55.416 56.287 -0.308 0.000 0.842 113 K CB 1.031 33.360 32.500 -0.286 0.000 1.099 113 K HN 0.359 nan 8.250 nan 0.000 0.438 114 Y N 0.132 120.334 120.300 -0.162 0.000 2.458 114 Y HA 0.219 4.760 4.550 -0.014 0.000 0.322 114 Y C 1.536 177.428 175.900 -0.015 0.000 1.259 114 Y CA -0.250 57.810 58.100 -0.067 0.000 1.302 114 Y CB 1.110 39.574 38.460 0.007 0.000 1.314 114 Y HN 0.763 nan 8.280 nan 0.000 0.509 115 A N 0.968 123.920 122.820 0.220 0.000 1.933 115 A HA 0.283 4.595 4.320 -0.013 0.000 0.218 115 A C 0.830 178.548 177.584 0.223 0.000 1.175 115 A CA 1.849 53.980 52.037 0.157 0.000 0.628 115 A CB -0.593 18.480 19.000 0.122 0.000 0.814 115 A HN 0.786 nan 8.150 nan 0.000 0.444 116 A N -2.004 120.998 122.820 0.303 0.000 2.564 116 A HA 0.663 4.975 4.320 -0.013 0.000 0.291 116 A C -1.042 176.793 177.584 0.419 0.000 1.102 116 A CA -0.112 52.168 52.037 0.405 0.000 0.660 116 A CB 0.706 19.983 19.000 0.462 0.000 1.283 116 A HN 0.250 nan 8.150 nan 0.000 0.430 117 E N -0.090 120.375 120.200 0.441 0.000 2.278 117 E HA 0.506 4.848 4.350 -0.013 0.000 0.272 117 E C -2.047 174.625 176.600 0.120 0.000 0.890 117 E CA -0.624 55.935 56.400 0.265 0.000 0.770 117 E CB 1.729 31.563 29.700 0.224 0.000 1.212 117 E HN 0.741 nan 8.360 nan 0.000 0.415 118 L N 4.910 126.117 121.223 -0.027 0.000 2.275 118 L HA 0.429 4.761 4.340 -0.013 0.000 0.288 118 L C -1.502 175.221 176.870 -0.246 0.000 1.046 118 L CA -0.047 54.599 54.840 -0.323 0.000 0.805 118 L CB 0.723 42.603 42.059 -0.298 0.000 1.193 118 L HN 0.631 nan 8.230 nan 0.000 0.426 119 H N 5.364 124.289 119.070 -0.243 0.000 2.539 119 H HA 0.534 5.081 4.556 -0.015 0.000 0.332 119 H C -1.081 174.084 175.328 -0.271 0.000 1.031 119 H CA -0.827 55.117 56.048 -0.173 0.000 1.206 119 H CB 1.432 31.152 29.762 -0.071 0.000 1.446 119 H HN 0.465 nan 8.280 nan 0.000 0.496 120 L N 3.172 124.405 121.223 0.018 0.000 2.277 120 L HA 0.450 4.782 4.340 -0.013 0.000 0.284 120 L C 0.164 176.995 176.870 -0.064 0.000 1.028 120 L CA -0.357 54.464 54.840 -0.031 0.000 0.835 120 L CB 1.208 43.280 42.059 0.022 0.000 1.215 120 L HN 0.654 nan 8.230 nan 0.000 0.425 121 A N 2.760 125.518 122.820 -0.104 0.000 2.328 121 A HA 0.701 5.013 4.320 -0.013 0.000 0.284 121 A C -0.783 176.714 177.584 -0.144 0.000 1.160 121 A CA -0.237 51.792 52.037 -0.012 0.000 0.818 121 A CB -0.082 18.999 19.000 0.136 0.000 1.087 121 A HN 0.740 nan 8.150 nan 0.000 0.504 122 H N 0.894 120.048 119.070 0.140 0.000 2.821 122 H HA 0.700 5.250 4.556 -0.011 0.000 0.373 122 H C -0.727 174.832 175.328 0.385 0.000 1.165 122 H CA -0.602 55.553 56.048 0.179 0.000 1.154 122 H CB 1.187 31.014 29.762 0.108 0.000 1.765 122 H HN 0.864 nan 8.280 nan 0.000 0.549 123 W N 0.833 122.364 121.300 0.385 0.000 2.819 123 W HA 0.429 5.081 4.660 -0.014 0.000 0.337 123 W C -0.825 175.680 176.519 -0.023 0.000 1.077 123 W CA -0.889 56.611 57.345 0.258 0.000 1.226 123 W CB 1.074 30.698 29.460 0.273 0.000 1.419 123 W HN 0.453 nan 8.180 nan 0.000 0.502 124 N N 3.137 121.792 118.700 -0.076 0.000 2.438 124 N HA 0.011 4.743 4.740 -0.013 0.000 0.267 124 N C 0.624 176.058 175.510 -0.127 0.000 1.222 124 N CA 0.570 53.244 53.050 -0.628 0.000 0.930 124 N CB 0.890 39.073 38.487 -0.506 0.000 1.083 124 N HN 0.534 nan 8.380 nan 0.000 0.476 128 Y N 1.880 122.218 120.300 0.064 0.000 2.490 128 Y HA 0.301 4.843 4.550 -0.013 0.000 0.281 128 Y C 1.927 177.882 175.900 0.092 0.000 1.174 128 Y CA 0.831 58.969 58.100 0.064 0.000 1.295 128 Y CB 0.444 38.924 38.460 0.032 0.000 1.062 128 Y HN 0.459 nan 8.280 nan 0.000 0.522 129 G N 0.641 109.610 108.800 0.282 0.000 2.562 129 G HA2 -0.386 3.566 3.960 -0.013 0.000 0.241 129 G HA3 -0.386 3.566 3.960 -0.013 0.000 0.241 129 G C 0.012 175.001 174.900 0.148 0.000 1.120 129 G CA 0.928 46.177 45.100 0.248 0.000 0.673 129 G HN 0.560 nan 8.290 nan 0.000 0.519 130 D N -2.308 117.993 120.400 -0.164 0.000 2.596 130 D HA 0.586 5.218 4.640 -0.013 0.000 0.262 130 D C 0.641 176.399 176.300 -0.903 0.000 1.210 130 D CA -0.308 53.291 54.000 -0.667 0.000 0.873 130 D CB 0.129 40.753 40.800 -0.293 0.000 1.408 130 D HN 0.230 nan 8.370 nan 0.000 0.441 131 F N 1.054 120.259 119.950 -1.242 0.000 2.075 131 F HA 0.065 4.586 4.527 -0.009 0.000 0.297 131 F C 2.227 177.804 175.800 -0.372 0.000 1.113 131 F CA 2.404 59.881 58.000 -0.872 0.000 1.218 131 F CB -0.542 38.044 39.000 -0.689 0.000 0.984 131 F HN 0.520 nan 8.300 nan 0.000 0.472 132 G N 0.346 108.974 108.800 -0.288 0.000 2.462 132 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.220 132 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.220 132 G C 1.750 176.486 174.900 -0.273 0.000 1.121 132 G CA 0.774 45.728 45.100 -0.242 0.000 0.758 132 G HN 0.227 nan 8.290 nan 0.000 0.559 133 K N 0.458 120.708 120.400 -0.250 0.000 2.137 133 K HA 0.229 4.541 4.320 -0.013 0.000 0.202 133 K C 2.837 179.263 176.600 -0.290 0.000 1.052 133 K CA 0.880 57.051 56.287 -0.194 0.000 0.961 133 K CB -0.316 32.137 32.500 -0.079 0.000 0.741 133 K HN 0.246 nan 8.250 nan 0.000 0.452 134 A N 1.472 124.110 122.820 -0.303 0.000 1.969 134 A HA -0.093 4.219 4.320 -0.013 0.000 0.218 134 A C 2.006 179.350 177.584 -0.400 0.000 1.169 134 A CA 1.435 53.268 52.037 -0.339 0.000 0.635 134 A CB -0.605 18.392 19.000 -0.004 0.000 0.810 134 A HN 0.140 nan 8.150 nan 0.000 0.445 135 V N -2.689 116.948 119.914 -0.462 0.000 3.590 135 V HA -0.026 4.086 4.120 -0.013 0.000 0.272 135 V C 0.988 176.919 176.094 -0.271 0.000 1.233 135 V CA 1.535 63.600 62.300 -0.391 0.000 1.182 135 V CB -1.109 30.411 31.823 -0.505 0.000 0.901 135 V HN 0.624 nan 8.190 nan 0.000 0.485 136 Q N -0.449 119.175 119.800 -0.294 0.000 2.171 136 Q HA 0.330 4.662 4.340 -0.013 0.000 0.218 136 Q C -0.160 175.686 176.000 -0.257 0.000 0.822 136 Q CA -0.117 55.550 55.803 -0.227 0.000 0.987 136 Q CB 0.793 29.415 28.738 -0.193 0.000 1.144 136 Q HN 0.609 nan 8.270 nan 0.000 0.494 137 Q N 0.639 120.234 119.800 -0.343 0.000 2.365 137 Q HA 0.240 4.572 4.340 -0.013 0.000 0.269 137 Q C -1.971 173.931 176.000 -0.163 0.000 1.061 137 Q CA -2.066 53.531 55.803 -0.344 0.000 0.816 137 Q CB 1.731 29.994 28.738 -0.793 0.000 1.325 137 Q HN -0.081 nan 8.270 nan 0.000 0.446 138 P HA -0.136 nan 4.420 nan 0.000 0.220 138 P C 0.218 177.538 177.300 0.033 0.000 1.148 138 P CA 1.375 64.471 63.100 -0.006 0.000 0.803 138 P CB 0.420 32.131 31.700 0.017 0.000 0.782 139 D N -1.532 118.911 120.400 0.070 0.000 2.696 139 D HA 0.128 4.760 4.640 -0.013 0.000 0.269 139 D C 1.508 177.974 176.300 0.277 0.000 1.319 139 D CA -0.456 53.647 54.000 0.172 0.000 0.826 139 D CB -0.855 40.068 40.800 0.205 0.000 1.086 139 D HN -0.002 nan 8.370 nan 0.000 0.481 140 G N 0.359 109.229 108.800 0.116 0.000 2.421 140 G HA2 0.097 4.049 3.960 -0.013 0.000 0.217 140 G HA3 0.097 4.049 3.960 -0.013 0.000 0.217 140 G C 0.686 175.743 174.900 0.261 0.000 1.143 140 G CA 0.453 45.611 45.100 0.097 0.000 0.784 140 G HN 0.303 nan 8.290 nan 0.000 0.541 141 L N -0.771 120.597 121.223 0.241 0.000 2.301 141 L HA 0.772 5.104 4.340 -0.013 0.000 0.264 141 L C -0.540 176.421 176.870 0.152 0.000 1.016 141 L CA -1.181 53.828 54.840 0.280 0.000 0.821 141 L CB 2.490 44.617 42.059 0.112 0.000 1.346 141 L HN 0.011 nan 8.230 nan 0.000 0.429 142 A N 1.315 124.164 122.820 0.048 0.000 2.414 142 A HA 0.733 5.045 4.320 -0.013 0.000 0.286 142 A C -1.303 176.162 177.584 -0.197 0.000 1.073 142 A CA -0.409 51.432 52.037 -0.327 0.000 0.727 142 A CB 1.406 19.955 19.000 -0.752 0.000 1.215 142 A HN 0.312 nan 8.150 nan 0.000 0.430 143 V N 3.535 123.151 119.914 -0.497 0.000 2.448 143 V HA 0.420 4.532 4.120 -0.013 0.000 0.295 143 V C -0.161 175.721 176.094 -0.353 0.000 1.025 143 V CA -0.500 61.490 62.300 -0.517 0.000 0.859 143 V CB 1.700 32.800 31.823 -1.205 0.000 0.988 143 V HN 0.817 nan 8.190 nan 0.000 0.431 144 L N 4.435 125.620 121.223 -0.064 0.000 2.262 144 L HA 0.695 5.027 4.340 -0.013 0.000 0.288 144 L C 0.616 177.560 176.870 0.123 0.000 1.035 144 L CA -0.124 54.722 54.840 0.010 0.000 0.820 144 L CB 0.950 43.050 42.059 0.069 0.000 1.204 144 L HN 0.826 nan 8.230 nan 0.000 0.424 145 G N 6.013 114.926 108.800 0.187 0.000 2.343 145 G HA2 0.653 4.605 3.960 -0.013 0.000 0.319 145 G HA3 0.653 4.605 3.960 -0.013 0.000 0.319 145 G C -0.853 174.002 174.900 -0.075 0.000 1.126 145 G CA -0.379 44.860 45.100 0.232 0.000 0.889 145 G HN 0.548 nan 8.290 nan 0.000 0.457 146 I N 1.460 121.946 120.570 -0.141 0.000 2.534 146 I HA 0.328 4.490 4.170 -0.013 0.000 0.288 146 I C -0.932 175.071 176.117 -0.191 0.000 1.077 146 I CA -0.657 60.531 61.300 -0.187 0.000 1.051 146 I CB 2.221 40.183 38.000 -0.063 0.000 1.234 146 I HN 0.267 nan 8.210 nan 0.000 0.425 147 F N 5.857 125.769 119.950 -0.064 0.000 2.375 147 F HA 0.503 5.022 4.527 -0.014 0.000 0.333 147 F C -0.166 175.553 175.800 -0.134 0.000 1.104 147 F CA -0.598 57.278 58.000 -0.207 0.000 1.149 147 F CB 0.798 39.320 39.000 -0.796 0.000 1.190 147 F HN 0.138 nan 8.300 nan 0.000 0.533 148 L N 3.222 124.565 121.223 0.199 0.000 2.356 148 L HA 0.446 4.778 4.340 -0.013 0.000 0.277 148 L C -0.450 176.551 176.870 0.218 0.000 0.996 148 L CA -0.662 54.286 54.840 0.181 0.000 0.822 148 L CB 1.735 43.920 42.059 0.209 0.000 1.256 148 L HN 0.608 nan 8.230 nan 0.000 0.413 149 K N 2.233 122.741 120.400 0.180 0.000 2.267 149 K HA 0.807 5.119 4.320 -0.013 0.000 0.246 149 K C -1.184 175.473 176.600 0.095 0.000 0.954 149 K CA -0.912 55.497 56.287 0.203 0.000 0.824 149 K CB 2.077 34.730 32.500 0.255 0.000 1.167 149 K HN 0.162 nan 8.250 nan 0.000 0.431 150 V N 1.976 121.931 119.914 0.068 0.000 2.461 150 V HA 0.503 4.615 4.120 -0.013 0.000 0.275 150 V C 0.570 176.679 176.094 0.025 0.000 1.047 150 V CA 0.642 62.955 62.300 0.022 0.000 0.955 150 V CB 0.332 32.159 31.823 0.006 0.000 0.988 150 V HN 1.103 nan 8.190 nan 0.000 0.471 151 G N 3.512 112.320 108.800 0.014 0.000 2.947 151 G HA2 0.239 4.191 3.960 -0.013 0.000 0.115 151 G HA3 0.239 4.191 3.960 -0.013 0.000 0.115 151 G C -0.347 174.557 174.900 0.006 0.000 1.214 151 G CA -0.200 44.908 45.100 0.014 0.000 1.324 151 G HN 0.531 nan 8.290 nan 0.000 0.645 152 S N 0.747 116.454 115.700 0.012 0.000 2.585 152 S HA 0.594 5.057 4.470 -0.013 0.000 0.273 152 S C 0.786 175.391 174.600 0.008 0.000 1.339 152 S CA 0.210 58.416 58.200 0.009 0.000 1.028 152 S CB 1.170 64.378 63.200 0.013 0.000 0.906 152 S HN 1.168 nan 8.310 nan 0.000 0.528 153 A N 1.900 124.724 122.820 0.006 0.000 2.448 153 A HA 0.383 4.695 4.320 -0.013 0.000 0.239 153 A C 0.207 177.805 177.584 0.023 0.000 1.080 153 A CA 0.007 52.048 52.037 0.008 0.000 0.779 153 A CB 0.027 19.032 19.000 0.008 0.000 1.026 153 A HN 0.548 nan 8.150 nan 0.000 0.499 154 K N 2.296 122.716 120.400 0.034 0.000 2.404 154 K HA 0.408 4.720 4.320 -0.013 0.000 0.257 154 K C -2.119 174.527 176.600 0.076 0.000 1.026 154 K CA -2.397 53.925 56.287 0.059 0.000 0.951 154 K CB 1.205 33.753 32.500 0.079 0.000 1.203 154 K HN 0.297 nan 8.250 nan 0.000 0.446 155 P HA -0.138 nan 4.420 nan 0.000 0.215 155 P C 1.084 178.447 177.300 0.106 0.000 1.157 155 P CA 1.368 64.509 63.100 0.069 0.000 0.874 155 P CB 0.098 31.826 31.700 0.047 0.000 0.790 156 G N -0.520 108.347 108.800 0.111 0.000 2.527 156 G HA2 -0.192 3.760 3.960 -0.013 0.000 0.219 156 G HA3 -0.192 3.760 3.960 -0.013 0.000 0.219 156 G C 1.343 176.429 174.900 0.309 0.000 1.117 156 G CA 0.319 45.508 45.100 0.149 0.000 0.759 156 G HN 0.280 nan 8.290 nan 0.000 0.556 157 L N -0.669 120.723 121.223 0.281 0.000 2.590 157 L HA 0.363 4.695 4.340 -0.013 0.000 0.227 157 L C 2.396 179.423 176.870 0.262 0.000 1.099 157 L CA 0.702 55.742 54.840 0.334 0.000 0.872 157 L CB 0.265 42.469 42.059 0.241 0.000 1.088 157 L HN 0.161 nan 8.230 nan 0.000 0.479 158 Q N 0.341 120.263 119.800 0.202 0.000 2.084 158 Q HA -0.222 4.110 4.340 -0.013 0.000 0.202 158 Q C 2.064 178.163 176.000 0.165 0.000 0.978 158 Q CA 1.908 57.794 55.803 0.138 0.000 0.844 158 Q CB -0.051 28.747 28.738 0.099 0.000 0.898 158 Q HN 0.423 nan 8.270 nan 0.000 0.426 159 K N -0.885 119.664 120.400 0.248 0.000 2.074 159 K HA -0.142 4.170 4.320 -0.013 0.000 0.209 159 K C 1.957 178.758 176.600 0.335 0.000 1.048 159 K CA 1.603 58.065 56.287 0.292 0.000 0.926 159 K CB -0.175 32.559 32.500 0.390 0.000 0.713 159 K HN 0.111 nan 8.250 nan 0.000 0.444 160 V N 0.743 120.830 119.914 0.288 0.000 2.307 160 V HA -0.205 3.907 4.120 -0.013 0.000 0.245 160 V C 2.277 178.283 176.094 -0.148 0.000 1.045 160 V CA 1.365 63.678 62.300 0.021 0.000 1.024 160 V CB -0.318 31.535 31.823 0.049 0.000 0.651 160 V HN 0.080 nan 8.190 nan 0.000 0.449 161 V N 0.448 120.342 119.914 -0.033 0.000 2.287 161 V HA -0.295 3.817 4.120 -0.013 0.000 0.248 161 V C 2.320 178.350 176.094 -0.107 0.000 1.053 161 V CA 2.341 64.595 62.300 -0.077 0.000 1.027 161 V CB -0.709 31.119 31.823 0.007 0.000 0.646 161 V HN 0.576 nan 8.190 nan 0.000 0.447 162 D N -0.614 119.765 120.400 -0.034 0.000 2.178 162 D HA -0.128 4.504 4.640 -0.013 0.000 0.201 162 D C 1.931 178.193 176.300 -0.062 0.000 0.980 162 D CA 1.268 55.252 54.000 -0.027 0.000 0.842 162 D CB -0.167 40.649 40.800 0.028 0.000 0.948 162 D HN 0.382 nan 8.370 nan 0.000 0.472 163 V N 0.653 120.510 119.914 -0.094 0.000 3.541 163 V HA -0.004 4.108 4.120 -0.013 0.000 0.267 163 V C 2.099 178.037 176.094 -0.261 0.000 1.213 163 V CA 0.306 62.520 62.300 -0.142 0.000 1.149 163 V CB -0.207 31.540 31.823 -0.128 0.000 0.822 163 V HN 0.144 nan 8.190 nan 0.000 0.462 164 L N -0.395 120.625 121.223 -0.339 0.000 2.079 164 L HA -0.176 4.156 4.340 -0.013 0.000 0.210 164 L C 2.319 179.035 176.870 -0.256 0.000 1.081 164 L CA 1.818 56.416 54.840 -0.402 0.000 0.752 164 L CB -0.693 41.064 42.059 -0.503 0.000 0.896 164 L HN 0.337 nan 8.230 nan 0.000 0.433 165 D N -0.295 119.997 120.400 -0.181 0.000 2.158 165 D HA -0.160 4.472 4.640 -0.013 0.000 0.197 165 D C 2.317 178.551 176.300 -0.111 0.000 0.995 165 D CA 1.367 55.294 54.000 -0.122 0.000 0.846 165 D CB 0.081 40.829 40.800 -0.087 0.000 0.941 165 D HN 0.202 nan 8.370 nan 0.000 0.456 166 S N -0.030 115.597 115.700 -0.122 0.000 2.428 166 S HA -0.040 4.422 4.470 -0.013 0.000 0.230 166 S C 1.678 176.211 174.600 -0.112 0.000 1.014 166 S CA 0.374 58.512 58.200 -0.102 0.000 0.957 166 S CB 0.114 63.255 63.200 -0.098 0.000 0.784 166 S HN 0.475 nan 8.310 nan 0.000 0.499 167 I N -1.430 119.050 120.570 -0.150 0.000 3.326 167 I HA 0.451 4.613 4.170 -0.013 0.000 0.336 167 I C 0.994 177.033 176.117 -0.129 0.000 1.543 167 I CA -0.443 60.773 61.300 -0.141 0.000 1.013 167 I CB 0.315 38.206 38.000 -0.181 0.000 1.468 167 I HN -0.102 nan 8.210 nan 0.000 0.515 168 K N 1.789 122.124 120.400 -0.109 0.000 2.074 168 K HA -0.119 4.193 4.320 -0.013 0.000 0.209 168 K C 0.992 177.557 176.600 -0.057 0.000 1.048 168 K CA 2.137 58.371 56.287 -0.088 0.000 0.926 168 K CB -0.013 32.446 32.500 -0.068 0.000 0.713 168 K HN 0.725 nan 8.250 nan 0.000 0.444 169 T N -1.991 112.537 114.554 -0.043 0.000 2.949 169 T HA 0.234 4.576 4.350 -0.013 0.000 0.287 169 T C -0.596 174.093 174.700 -0.019 0.000 1.034 169 T CA -1.081 61.007 62.100 -0.020 0.000 1.018 169 T CB 1.617 70.478 68.868 -0.011 0.000 1.135 169 T HN 0.082 nan 8.240 nan 0.000 0.532 170 K N 0.192 120.593 120.400 0.001 0.000 2.436 170 K HA 0.350 4.662 4.320 -0.013 0.000 0.282 170 K C 1.267 177.857 176.600 -0.016 0.000 1.044 170 K CA 1.125 57.411 56.287 -0.002 0.000 1.028 170 K CB -0.645 31.866 32.500 0.018 0.000 0.919 170 K HN 1.087 nan 8.250 nan 0.000 0.474 171 G N 3.439 112.222 108.800 -0.028 0.000 2.238 171 G HA2 -0.185 3.768 3.960 -0.013 0.000 0.217 171 G HA3 -0.185 3.768 3.960 -0.013 0.000 0.217 171 G C -0.332 174.546 174.900 -0.037 0.000 0.996 171 G CA -0.431 44.651 45.100 -0.031 0.000 0.632 171 G HN 0.531 nan 8.290 nan 0.000 0.503 172 K N 1.632 122.007 120.400 -0.042 0.000 2.295 172 K HA 0.585 4.897 4.320 -0.013 0.000 0.270 172 K C 0.405 176.966 176.600 -0.064 0.000 1.011 172 K CA 0.731 56.987 56.287 -0.051 0.000 0.953 172 K CB 1.366 33.831 32.500 -0.057 0.000 0.956 172 K HN 0.806 nan 8.250 nan 0.000 0.477 173 S N -0.684 114.977 115.700 -0.064 0.000 2.588 173 S HA 0.850 5.312 4.470 -0.013 0.000 0.275 173 S C -1.282 173.276 174.600 -0.070 0.000 1.130 173 S CA -1.107 57.048 58.200 -0.074 0.000 0.855 173 S CB 2.168 65.331 63.200 -0.062 0.000 1.116 173 S HN 0.651 nan 8.310 nan 0.000 0.472 174 A N 0.896 123.670 122.820 -0.077 0.000 2.517 174 A HA 0.674 4.987 4.320 -0.013 0.000 0.297 174 A C -1.503 176.081 177.584 -0.000 0.000 1.050 174 A CA -0.809 51.200 52.037 -0.046 0.000 0.694 174 A CB 0.834 19.794 19.000 -0.066 0.000 1.277 174 A HN 0.725 nan 8.150 nan 0.000 0.400 175 D N 0.474 120.888 120.400 0.025 0.000 2.525 175 D HA 0.295 4.927 4.640 -0.013 0.000 0.235 175 D C -0.928 175.470 176.300 0.164 0.000 1.137 175 D CA 1.573 55.604 54.000 0.051 0.000 0.868 175 D CB 0.195 41.010 40.800 0.025 0.000 1.180 175 D HN 0.354 nan 8.370 nan 0.000 0.465 176 F N 1.675 121.568 119.950 -0.095 0.000 2.946 176 F HA 0.099 4.626 4.527 -0.000 0.000 0.375 176 F C -0.233 175.511 175.800 -0.092 0.000 1.320 176 F CA -0.479 57.459 58.000 -0.103 0.000 1.181 176 F CB 0.412 39.314 39.000 -0.163 0.000 2.051 176 F HN 0.149 nan 8.300 nan 0.000 0.622 177 T N -1.419 113.037 114.554 -0.163 0.000 2.927 177 T HA 0.382 4.724 4.350 -0.013 0.000 0.281 177 T C 0.387 174.977 174.700 -0.183 0.000 0.998 177 T CA -0.332 61.682 62.100 -0.143 0.000 1.019 177 T CB 1.346 70.170 68.868 -0.073 0.000 1.061 177 T HN 0.456 nan 8.240 nan 0.000 0.518 178 N N -1.278 117.363 118.700 -0.099 0.000 2.747 178 N HA -0.182 4.550 4.740 -0.013 0.000 0.249 178 N C -1.116 174.358 175.510 -0.061 0.000 1.107 178 N CA 0.505 53.515 53.050 -0.068 0.000 0.707 178 N CB -1.761 36.685 38.487 -0.067 0.000 1.054 178 N HN 0.645 nan 8.380 nan 0.000 0.555 179 F N 1.385 121.222 119.950 -0.190 0.000 2.405 179 F HA 0.372 4.896 4.527 -0.005 0.000 0.355 179 F C 0.001 175.867 175.800 0.110 0.000 1.121 179 F CA -1.095 56.841 58.000 -0.106 0.000 1.112 179 F CB 0.817 39.719 39.000 -0.163 0.000 1.126 179 F HN -0.056 nan 8.300 nan 0.000 0.481 180 D N 8.451 128.460 120.400 -0.653 0.000 2.359 180 D HA 0.320 4.953 4.640 -0.013 0.000 0.230 180 D C -1.989 173.943 176.300 -0.614 0.000 1.118 180 D CA -2.479 51.285 54.000 -0.392 0.000 0.844 180 D CB 1.974 42.634 40.800 -0.232 0.000 1.059 180 D HN 0.277 nan 8.370 nan 0.000 0.493 181 P HA 0.018 nan 4.420 nan 0.000 0.226 181 P C 1.054 178.372 177.300 0.029 0.000 1.153 181 P CA 0.513 63.618 63.100 0.009 0.000 0.777 181 P CB 0.296 32.000 31.700 0.007 0.000 0.794 182 R N -0.534 119.997 120.500 0.051 0.000 2.249 182 R HA -0.024 4.308 4.340 -0.013 0.000 0.230 182 R C 2.265 178.573 176.300 0.013 0.000 1.121 182 R CA 1.266 57.408 56.100 0.070 0.000 0.997 182 R CB -1.031 29.298 30.300 0.048 0.000 0.867 182 R HN 0.251 nan 8.270 nan 0.000 0.465 183 G N 0.162 108.940 108.800 -0.037 0.000 2.650 183 G HA2 -0.093 3.859 3.960 -0.013 0.000 0.214 183 G HA3 -0.093 3.859 3.960 -0.013 0.000 0.214 183 G C 1.186 176.115 174.900 0.048 0.000 1.136 183 G CA 0.066 45.157 45.100 -0.014 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.536 184 L N 0.213 121.469 121.223 0.056 0.000 2.585 184 L HA 0.372 4.704 4.340 -0.013 0.000 0.226 184 L C 0.514 177.409 176.870 0.041 0.000 1.113 184 L CA -0.204 54.679 54.840 0.073 0.000 0.876 184 L CB 0.090 42.166 42.059 0.028 0.000 1.072 184 L HN 0.041 nan 8.230 nan 0.000 0.468 185 L N 1.917 123.159 121.223 0.032 0.000 2.350 185 L HA 0.324 4.656 4.340 -0.013 0.000 0.275 185 L C -1.762 175.112 176.870 0.007 0.000 1.099 185 L CA -1.797 53.052 54.840 0.015 0.000 0.808 185 L CB 0.410 42.474 42.059 0.009 0.000 1.149 185 L HN -0.108 nan 8.230 nan 0.000 0.442 186 P HA 0.031 nan 4.420 nan 0.000 0.273 186 P C 0.254 177.540 177.300 -0.023 0.000 1.250 186 P CA -0.378 62.715 63.100 -0.010 0.000 0.793 186 P CB 1.031 32.720 31.700 -0.018 0.000 1.011 187 E N 0.256 120.441 120.200 -0.026 0.000 2.028 187 E HA -0.084 4.258 4.350 -0.013 0.000 0.191 187 E C 0.494 177.066 176.600 -0.046 0.000 0.988 187 E CA 0.692 57.072 56.400 -0.032 0.000 0.799 187 E CB -0.141 29.541 29.700 -0.030 0.000 0.755 187 E HN 0.360 nan 8.360 nan 0.000 0.447 188 S N -0.404 115.259 115.700 -0.063 0.000 2.586 188 S HA 0.259 4.721 4.470 -0.013 0.000 0.274 188 S C 0.471 175.024 174.600 -0.078 0.000 1.281 188 S CA -0.563 57.587 58.200 -0.084 0.000 1.035 188 S CB 0.920 64.040 63.200 -0.133 0.000 0.962 188 S HN 0.330 nan 8.310 nan 0.000 0.512 189 L N 2.570 123.756 121.223 -0.061 0.000 2.818 189 L HA 0.268 4.600 4.340 -0.013 0.000 0.243 189 L C -0.279 176.630 176.870 0.065 0.000 1.185 189 L CA -0.175 54.657 54.840 -0.014 0.000 0.988 189 L CB 0.074 42.127 42.059 -0.010 0.000 1.292 189 L HN 0.513 nan 8.230 nan 0.000 0.519 190 D N 1.262 121.611 120.400 -0.085 0.000 2.455 190 D HA 0.184 4.816 4.640 -0.013 0.000 0.241 190 D C -0.373 175.844 176.300 -0.138 0.000 1.138 190 D CA 0.747 54.624 54.000 -0.205 0.000 0.877 190 D CB 0.597 41.021 40.800 -0.627 0.000 1.187 190 D HN 0.129 nan 8.370 nan 0.000 0.451 191 Y N -0.959 119.286 120.300 -0.092 0.000 2.677 191 Y HA 0.694 5.236 4.550 -0.013 0.000 0.334 191 Y C -1.384 174.525 175.900 0.014 0.000 1.154 191 Y CA -1.448 56.612 58.100 -0.066 0.000 1.070 191 Y CB 1.223 39.680 38.460 -0.005 0.000 1.294 191 Y HN 0.210 nan 8.280 nan 0.000 0.475 192 W N 0.674 122.213 121.300 0.398 0.000 2.736 192 W HA 0.619 5.271 4.660 -0.014 0.000 0.335 192 W C -0.964 175.782 176.519 0.378 0.000 1.059 192 W CA -0.800 56.715 57.345 0.283 0.000 1.226 192 W CB 2.356 31.971 29.460 0.257 0.000 1.416 192 W HN 0.706 nan 8.180 nan 0.000 0.505 193 T N 2.938 117.820 114.554 0.546 0.000 2.933 193 T HA 0.669 5.011 4.350 -0.013 0.000 0.305 193 T C -1.713 173.229 174.700 0.405 0.000 1.092 193 T CA -0.201 62.149 62.100 0.416 0.000 1.008 193 T CB 1.296 70.381 68.868 0.361 0.000 1.102 193 T HN 0.325 nan 8.240 nan 0.000 0.469 194 Y N 1.717 122.154 120.300 0.229 0.000 2.641 194 Y HA 0.727 5.269 4.550 -0.014 0.000 0.333 194 Y C -3.368 172.668 175.900 0.226 0.000 1.174 194 Y CA -2.586 55.626 58.100 0.188 0.000 1.057 194 Y CB 0.546 39.101 38.460 0.158 0.000 1.322 194 Y HN 0.402 nan 8.280 nan 0.000 0.457 195 P HA 0.500 nan 4.420 nan 0.000 0.287 195 P C -0.295 177.132 177.300 0.211 0.000 1.307 195 P CA 0.347 63.516 63.100 0.114 0.000 0.777 195 P CB 1.414 33.203 31.700 0.149 0.000 0.883 196 G N 1.583 110.474 108.800 0.152 0.000 3.195 196 G HA2 0.693 4.645 3.960 -0.013 0.000 0.217 196 G HA3 0.693 4.645 3.960 -0.013 0.000 0.217 196 G C -0.912 174.176 174.900 0.314 0.000 1.166 196 G CA -0.462 44.849 45.100 0.352 0.000 0.812 196 G HN 0.530 nan 8.290 nan 0.000 0.617 197 S N -1.623 114.330 115.700 0.422 0.000 2.732 197 S HA 0.712 5.174 4.470 -0.013 0.000 0.293 197 S C -0.650 174.212 174.600 0.436 0.000 1.159 197 S CA -0.776 57.609 58.200 0.308 0.000 0.847 197 S CB 1.038 64.356 63.200 0.198 0.000 1.169 197 S HN 0.562 nan 8.310 nan 0.000 0.501 198 L N 1.651 123.014 121.223 0.232 0.000 2.426 198 L HA 0.299 4.631 4.340 -0.013 0.000 0.271 198 L C 1.630 178.632 176.870 0.220 0.000 1.169 198 L CA -0.039 54.939 54.840 0.230 0.000 0.836 198 L CB 1.104 43.223 42.059 0.100 0.000 1.112 198 L HN 1.103 nan 8.230 nan 0.000 0.465 199 T N -2.909 111.816 114.554 0.285 0.000 3.169 199 T HA 0.059 4.401 4.350 -0.013 0.000 0.250 199 T C 0.510 175.326 174.700 0.194 0.000 1.111 199 T CA 0.107 62.349 62.100 0.237 0.000 1.010 199 T CB -0.381 68.626 68.868 0.230 0.000 0.984 199 T HN 0.734 nan 8.240 nan 0.000 0.537 200 T N -1.550 112.982 114.554 -0.037 0.000 2.896 200 T HA 0.630 4.972 4.350 -0.013 0.000 0.297 200 T C -3.423 170.764 174.700 -0.855 0.000 1.108 200 T CA -2.294 59.469 62.100 -0.562 0.000 1.004 200 T CB 1.747 70.388 68.868 -0.378 0.000 1.159 200 T HN -0.237 nan 8.240 nan 0.000 0.499 201 P HA 0.097 nan 4.420 nan 0.000 0.267 201 P C -1.510 175.198 177.300 -0.987 0.000 1.195 201 P CA -0.911 61.169 63.100 -1.699 0.000 0.773 201 P CB -0.031 29.909 31.700 -2.933 0.000 0.837 202 P HA -0.106 nan 4.420 nan 0.000 0.231 202 P C 0.428 177.536 177.300 -0.320 0.000 1.154 202 P CA 0.692 63.512 63.100 -0.468 0.000 0.762 202 P CB -0.311 31.314 31.700 -0.125 0.000 0.790 203 L N -3.054 117.975 121.223 -0.324 0.000 3.858 203 L HA -0.206 4.126 4.340 -0.013 0.000 0.425 203 L C 0.438 177.289 176.870 -0.032 0.000 1.177 203 L CA -0.030 54.730 54.840 -0.134 0.000 0.943 203 L CB -2.116 39.875 42.059 -0.113 0.000 1.861 203 L HN 0.096 nan 8.230 nan 0.000 0.985 204 L N 0.800 122.000 121.223 -0.038 0.000 2.540 204 L HA -0.032 4.300 4.340 -0.013 0.000 0.276 204 L C 1.282 178.164 176.870 0.019 0.000 1.212 204 L CA 0.489 55.319 54.840 -0.016 0.000 0.893 204 L CB 0.128 42.157 42.059 -0.051 0.000 1.138 204 L HN 0.182 nan 8.230 nan 0.000 0.491 205 E N 2.849 123.065 120.200 0.027 0.000 2.110 205 E HA 0.094 4.436 4.350 -0.013 0.000 0.300 205 E C -0.038 176.579 176.600 0.028 0.000 1.278 205 E CA -0.263 56.169 56.400 0.054 0.000 1.365 205 E CB 0.067 29.803 29.700 0.059 0.000 1.283 205 E HN 0.660 nan 8.360 nan 0.000 0.490 206 C N 0.338 119.646 119.300 0.014 0.000 3.491 206 C HA 0.220 4.672 4.460 -0.013 0.000 0.298 206 C C 0.719 175.703 174.990 -0.010 0.000 1.424 206 C CA -0.582 58.428 59.018 -0.014 0.000 1.772 206 C CB -0.485 27.217 27.740 -0.065 0.000 2.447 206 C HN 0.233 nan 8.230 nan 0.000 0.670 207 V N 1.682 121.585 119.914 -0.019 0.000 2.532 207 V HA 0.419 4.531 4.120 -0.013 0.000 0.295 207 V C 0.121 176.120 176.094 -0.159 0.000 1.041 207 V CA 0.353 62.562 62.300 -0.152 0.000 0.926 207 V CB 1.565 33.194 31.823 -0.323 0.000 0.992 207 V HN 0.336 nan 8.190 nan 0.000 0.457 208 T N 4.058 118.452 114.554 -0.266 0.000 2.853 208 T HA 0.315 4.657 4.350 -0.013 0.000 0.317 208 T C -0.604 173.863 174.700 -0.389 0.000 1.059 208 T CA -0.101 61.854 62.100 -0.242 0.000 0.954 208 T CB 0.003 68.742 68.868 -0.216 0.000 0.994 208 T HN 0.574 nan 8.240 nan 0.000 0.479 209 W N 3.304 124.389 121.300 -0.358 0.000 2.315 209 W HA 0.588 5.238 4.660 -0.017 0.000 0.316 209 W C 0.036 176.442 176.519 -0.188 0.000 1.211 209 W CA -0.814 56.327 57.345 -0.339 0.000 1.201 209 W CB 0.596 29.692 29.460 -0.607 0.000 1.184 209 W HN 0.456 nan 8.180 nan 0.000 0.544 210 I N 4.555 125.196 120.570 0.119 0.000 2.493 210 I HA 0.187 4.349 4.170 -0.013 0.000 0.279 210 I C -0.928 175.288 176.117 0.166 0.000 1.045 210 I CA -0.850 60.499 61.300 0.082 0.000 1.106 210 I CB 0.815 38.695 38.000 -0.200 0.000 1.216 210 I HN -0.086 nan 8.210 nan 0.000 0.459 211 V N 5.972 126.055 119.914 0.281 0.000 2.370 211 V HA 0.357 4.469 4.120 -0.013 0.000 0.283 211 V C 0.314 176.569 176.094 0.269 0.000 1.023 211 V CA -0.796 61.626 62.300 0.202 0.000 0.857 211 V CB 1.474 33.414 31.823 0.196 0.000 0.985 211 V HN 0.388 nan 8.190 nan 0.000 0.443 212 L N 4.183 125.461 121.223 0.092 0.000 2.456 212 L HA 0.223 4.555 4.340 -0.013 0.000 0.272 212 L C 1.529 178.410 176.870 0.019 0.000 1.189 212 L CA 0.558 55.413 54.840 0.026 0.000 0.846 212 L CB -0.129 41.918 42.059 -0.020 0.000 1.111 212 L HN 0.768 nan 8.230 nan 0.000 0.475 213 K N 2.220 122.462 120.400 -0.264 0.000 2.001 213 K HA -0.107 4.206 4.320 -0.013 0.000 0.208 213 K C 0.580 177.168 176.600 -0.020 0.000 1.048 213 K CA 0.913 56.969 56.287 -0.384 0.000 0.932 213 K CB 0.199 32.178 32.500 -0.868 0.000 0.715 213 K HN 0.653 nan 8.250 nan 0.000 0.437 214 E N 2.291 122.434 120.200 -0.095 0.000 2.217 214 E HA 0.098 4.440 4.350 -0.013 0.000 0.279 214 E C -2.360 174.250 176.600 0.017 0.000 1.068 214 E CA -2.437 53.944 56.400 -0.032 0.000 0.882 214 E CB 0.861 30.515 29.700 -0.077 0.000 1.039 214 E HN 0.132 nan 8.360 nan 0.000 0.418 215 P HA 0.178 nan 4.420 nan 0.000 0.278 215 P C -0.383 176.935 177.300 0.030 0.000 1.258 215 P CA -0.317 62.789 63.100 0.011 0.000 0.811 215 P CB 0.665 32.311 31.700 -0.090 0.000 1.063 216 I N -1.782 118.814 120.570 0.044 0.000 2.525 216 I HA 0.641 4.803 4.170 -0.013 0.000 0.301 216 I C -0.089 176.069 176.117 0.069 0.000 0.992 216 I CA -0.861 60.472 61.300 0.056 0.000 1.162 216 I CB 2.007 40.047 38.000 0.067 0.000 1.332 216 I HN 0.285 nan 8.210 nan 0.000 0.458 217 S N 5.300 121.035 115.700 0.058 0.000 2.549 217 S HA 0.854 5.316 4.470 -0.013 0.000 0.297 217 S C -0.296 174.327 174.600 0.038 0.000 1.115 217 S CA -0.443 57.789 58.200 0.053 0.000 1.059 217 S CB 1.751 64.979 63.200 0.046 0.000 1.046 217 S HN 1.084 nan 8.310 nan 0.000 0.506 218 V N -0.406 119.517 119.914 0.016 0.000 3.078 218 V HA 0.885 4.997 4.120 -0.013 0.000 0.311 218 V C 0.013 176.085 176.094 -0.036 0.000 1.138 218 V CA -0.723 61.566 62.300 -0.019 0.000 1.007 218 V CB 1.236 33.019 31.823 -0.066 0.000 1.045 218 V HN 1.211 nan 8.190 nan 0.000 0.432 219 S N 0.769 116.440 115.700 -0.048 0.000 2.617 219 S HA 0.313 4.775 4.470 -0.013 0.000 0.269 219 S C 1.421 175.975 174.600 -0.076 0.000 1.292 219 S CA 0.378 58.551 58.200 -0.045 0.000 1.010 219 S CB 1.281 64.461 63.200 -0.033 0.000 0.944 219 S HN 1.682 nan 8.310 nan 0.000 0.536 220 S N 1.100 116.767 115.700 -0.056 0.000 2.383 220 S HA -0.182 4.280 4.470 -0.013 0.000 0.229 220 S C 1.790 176.343 174.600 -0.079 0.000 1.030 220 S CA 1.636 59.800 58.200 -0.059 0.000 1.002 220 S CB -0.799 62.382 63.200 -0.033 0.000 0.829 220 S HN 0.823 nan 8.310 nan 0.000 0.467 221 E N 1.089 121.249 120.200 -0.067 0.000 2.107 221 E HA -0.165 4.177 4.350 -0.013 0.000 0.191 221 E C 2.176 178.718 176.600 -0.097 0.000 0.982 221 E CA 0.902 57.263 56.400 -0.066 0.000 0.809 221 E CB -0.776 28.899 29.700 -0.043 0.000 0.756 221 E HN 0.709 nan 8.360 nan 0.000 0.459 222 Q N 0.960 120.687 119.800 -0.121 0.000 1.993 222 Q HA -0.098 4.234 4.340 -0.013 0.000 0.202 222 Q C 2.503 178.307 176.000 -0.328 0.000 0.984 222 Q CA 1.622 57.325 55.803 -0.167 0.000 0.837 222 Q CB -0.393 28.256 28.738 -0.147 0.000 0.902 222 Q HN 0.136 nan 8.270 nan 0.000 0.423 223 V N 1.220 120.877 119.914 -0.427 0.000 2.332 223 V HA -0.257 3.855 4.120 -0.013 0.000 0.248 223 V C 2.125 177.995 176.094 -0.372 0.000 1.055 223 V CA 1.534 63.468 62.300 -0.611 0.000 1.038 223 V CB -0.358 31.229 31.823 -0.393 0.000 0.651 223 V HN 0.361 nan 8.190 nan 0.000 0.450 224 L N -0.712 120.399 121.223 -0.187 0.000 2.187 224 L HA -0.242 4.090 4.340 -0.013 0.000 0.213 224 L C 2.511 179.334 176.870 -0.077 0.000 1.100 224 L CA 1.813 56.597 54.840 -0.094 0.000 0.765 224 L CB -0.390 41.631 42.059 -0.062 0.000 0.904 224 L HN 0.309 nan 8.230 nan 0.000 0.437 225 K N -1.244 119.102 120.400 -0.090 0.000 2.217 225 K HA -0.096 4.216 4.320 -0.013 0.000 0.202 225 K C 1.823 178.375 176.600 -0.079 0.000 1.051 225 K CA 0.876 57.122 56.287 -0.069 0.000 0.952 225 K CB -0.036 32.422 32.500 -0.070 0.000 0.736 225 K HN 0.036 nan 8.250 nan 0.000 0.453 226 F N 1.299 120.975 119.950 -0.456 0.000 2.134 226 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 226 F C 1.823 177.342 175.800 -0.469 0.000 1.097 226 F CA 1.252 58.780 58.000 -0.787 0.000 1.264 226 F CB -0.293 37.898 39.000 -1.348 0.000 1.001 226 F HN -0.104 nan 8.300 nan 0.000 0.479 227 R N -0.075 120.405 120.500 -0.034 0.000 2.357 227 R HA -0.078 4.254 4.340 -0.013 0.000 0.202 227 R C 1.566 177.921 176.300 0.091 0.000 1.047 227 R CA 0.584 56.781 56.100 0.161 0.000 1.034 227 R CB -0.203 30.187 30.300 0.151 0.000 0.875 227 R HN 0.243 nan 8.270 nan 0.000 0.473 228 K N -0.194 120.213 120.400 0.013 0.000 2.367 228 K HA 0.081 4.393 4.320 -0.013 0.000 0.194 228 K C -0.112 176.471 176.600 -0.029 0.000 1.027 228 K CA -0.158 56.122 56.287 -0.012 0.000 1.075 228 K CB 0.368 32.845 32.500 -0.038 0.000 0.845 228 K HN -0.066 nan 8.250 nan 0.000 0.529 229 L N 1.316 122.526 121.223 -0.022 0.000 2.476 229 L HA 0.042 4.374 4.340 -0.013 0.000 0.264 229 L C -0.031 176.804 176.870 -0.058 0.000 1.224 229 L CA 0.692 55.512 54.840 -0.034 0.000 0.821 229 L CB 0.336 42.413 42.059 0.030 0.000 1.101 229 L HN 0.086 nan 8.230 nan 0.000 0.488 230 N N 0.198 118.857 118.700 -0.068 0.000 2.269 230 N HA 0.284 5.016 4.740 -0.013 0.000 0.304 230 N C -0.005 175.477 175.510 -0.046 0.000 1.072 230 N CA -0.653 52.355 53.050 -0.071 0.000 0.802 230 N CB 1.521 40.002 38.487 -0.011 0.000 1.348 230 N HN 0.321 nan 8.380 nan 0.000 0.484 231 F N 0.632 120.615 119.950 0.055 0.000 2.149 231 F HA -0.049 4.448 4.527 -0.050 0.000 0.294 231 F C 1.728 177.529 175.800 0.002 0.000 1.095 231 F CA 0.330 58.349 58.000 0.032 0.000 1.276 231 F CB -0.355 38.666 39.000 0.035 0.000 1.023 231 F HN 0.502 nan 8.300 nan 0.000 0.480 232 N N 1.003 119.825 118.700 0.204 0.000 2.340 232 N HA 0.115 4.847 4.740 -0.013 0.000 0.236 232 N C 0.364 175.909 175.510 0.057 0.000 1.296 232 N CA 0.512 53.625 53.050 0.104 0.000 0.896 232 N CB 0.714 39.252 38.487 0.084 0.000 1.127 232 N HN 0.149 nan 8.380 nan 0.000 0.442 233 G N -0.611 108.209 108.800 0.033 0.000 2.502 233 G HA2 0.143 4.095 3.960 -0.013 0.000 0.305 233 G HA3 0.143 4.095 3.960 -0.013 0.000 0.305 233 G C -0.585 174.321 174.900 0.010 0.000 1.190 233 G CA -0.645 44.463 45.100 0.014 0.000 0.933 233 G HN 0.754 nan 8.290 nan 0.000 0.503 234 E N -0.492 119.708 120.200 0.000 0.000 2.415 234 E HA 0.344 4.686 4.350 -0.013 0.000 0.260 234 E C 1.216 177.816 176.600 -0.000 0.000 1.016 234 E CA 1.041 57.440 56.400 -0.002 0.000 0.924 234 E CB -0.041 29.653 29.700 -0.009 0.000 0.961 234 E HN 1.020 nan 8.360 nan 0.000 0.459 235 G N 3.701 112.502 108.800 0.002 0.000 2.179 235 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.220 235 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.220 235 G C -0.189 174.715 174.900 0.006 0.000 0.990 235 G CA 0.161 45.263 45.100 0.002 0.000 0.646 235 G HN 0.579 nan 8.290 nan 0.000 0.517 236 E N 0.605 120.811 120.200 0.011 0.000 2.249 236 E HA 0.539 4.881 4.350 -0.013 0.000 0.263 236 E C -2.589 174.024 176.600 0.022 0.000 0.950 236 E CA -2.285 54.124 56.400 0.015 0.000 0.827 236 E CB 1.206 30.917 29.700 0.019 0.000 1.220 236 E HN 0.069 nan 8.360 nan 0.000 0.411 237 P HA -0.081 nan 4.420 nan 0.000 0.265 237 P C -0.829 176.497 177.300 0.043 0.000 1.187 237 P CA 0.338 63.457 63.100 0.030 0.000 0.766 237 P CB 0.383 32.101 31.700 0.030 0.000 0.820 238 E N 1.996 122.222 120.200 0.043 0.000 2.152 238 E HA 0.076 4.418 4.350 -0.013 0.000 0.285 238 E C -0.519 176.125 176.600 0.073 0.000 1.043 238 E CA -0.329 56.101 56.400 0.050 0.000 0.839 238 E CB 0.339 30.059 29.700 0.034 0.000 1.069 238 E HN 0.341 nan 8.360 nan 0.000 0.399 239 E N 5.857 126.119 120.200 0.103 0.000 2.141 239 E HA 0.194 4.536 4.350 -0.013 0.000 0.259 239 E C -0.753 175.924 176.600 0.129 0.000 0.883 239 E CA -0.602 55.901 56.400 0.170 0.000 0.744 239 E CB 0.693 30.557 29.700 0.273 0.000 1.150 239 E HN 0.572 nan 8.360 nan 0.000 0.420 240 L N 4.224 125.494 121.223 0.078 0.000 2.490 240 L HA 0.113 4.445 4.340 -0.013 0.000 0.274 240 L C 0.869 177.606 176.870 -0.221 0.000 1.201 240 L CA 0.383 55.210 54.840 -0.020 0.000 0.869 240 L CB 0.417 42.501 42.059 0.042 0.000 1.123 240 L HN 0.601 nan 8.230 nan 0.000 0.484 241 M N 5.904 125.251 119.600 -0.421 0.000 2.725 241 M HA 0.314 4.786 4.480 -0.013 0.000 0.322 241 M C -0.807 175.413 176.300 -0.133 0.000 1.393 241 M CA -0.357 54.426 55.300 -0.861 0.000 1.452 241 M CB -0.114 32.166 32.600 -0.534 0.000 1.242 241 M HN 0.467 nan 8.290 nan 0.000 0.487 242 V N 0.522 120.365 119.914 -0.118 0.000 3.078 242 V HA 0.578 4.690 4.120 -0.013 0.000 0.311 242 V C -0.400 175.721 176.094 0.045 0.000 1.138 242 V CA -0.953 61.390 62.300 0.072 0.000 1.007 242 V CB 1.946 33.899 31.823 0.216 0.000 1.045 242 V HN 0.712 nan 8.190 nan 0.000 0.432 243 D N 2.322 122.770 120.400 0.080 0.000 2.697 243 D HA -0.154 4.478 4.640 -0.013 0.000 0.238 243 D C 0.265 176.332 176.300 -0.388 0.000 1.152 243 D CA 1.338 55.357 54.000 0.031 0.000 0.666 243 D CB -0.896 39.904 40.800 -0.001 0.000 1.037 243 D HN 1.063 nan 8.370 nan 0.000 0.423 244 N N 0.255 118.709 118.700 -0.410 0.000 2.802 244 N HA 0.042 4.774 4.740 -0.013 0.000 0.288 244 N C 0.033 175.267 175.510 -0.460 0.000 1.268 244 N CA -0.571 51.875 53.050 -1.006 0.000 1.035 244 N CB -0.398 37.684 38.487 -0.674 0.000 1.353 244 N HN 0.491 nan 8.380 nan 0.000 0.522 245 W N -0.513 120.661 121.300 -0.210 0.000 2.781 245 W HA 0.567 5.218 4.660 -0.014 0.000 0.345 245 W C -0.613 176.023 176.519 0.194 0.000 1.085 245 W CA -1.064 56.313 57.345 0.053 0.000 1.198 245 W CB 0.891 30.380 29.460 0.048 0.000 1.423 245 W HN -0.191 nan 8.180 nan 0.000 0.532 246 R N 2.729 123.475 120.500 0.410 0.000 2.407 246 R HA 0.434 4.766 4.340 -0.013 0.000 0.303 246 R C -2.384 174.071 176.300 0.259 0.000 0.981 246 R CA -1.700 54.523 56.100 0.204 0.000 0.905 246 R CB 1.606 32.018 30.300 0.187 0.000 1.099 246 R HN 0.117 nan 8.270 nan 0.000 0.459 247 P HA 0.037 nan 4.420 nan 0.000 0.269 247 P C -1.022 176.309 177.300 0.052 0.000 1.215 247 P CA -0.130 63.076 63.100 0.176 0.000 0.780 247 P CB 0.715 32.458 31.700 0.071 0.000 0.898 248 A N 2.883 125.721 122.820 0.030 0.000 2.498 248 A HA 0.156 4.468 4.320 -0.013 0.000 0.239 248 A C 0.266 177.818 177.584 -0.054 0.000 1.068 248 A CA 0.126 52.134 52.037 -0.048 0.000 0.766 248 A CB -0.287 18.678 19.000 -0.059 0.000 1.003 248 A HN 0.437 nan 8.150 nan 0.000 0.497 249 Q N 0.842 120.597 119.800 -0.074 0.000 2.241 249 Q HA 0.494 4.826 4.340 -0.013 0.000 0.262 249 Q C -2.540 173.420 176.000 -0.067 0.000 1.014 249 Q CA -2.105 53.663 55.803 -0.058 0.000 0.885 249 Q CB 0.288 29.004 28.738 -0.036 0.000 1.311 249 Q HN 0.489 nan 8.270 nan 0.000 0.461 250 P HA 0.034 nan 4.420 nan 0.000 0.271 250 P C 0.419 177.689 177.300 -0.050 0.000 1.216 250 P CA -0.250 62.820 63.100 -0.049 0.000 0.771 250 P CB 0.548 32.227 31.700 -0.035 0.000 0.864 251 L N 3.400 124.583 121.223 -0.067 0.000 2.156 251 L HA -0.001 4.331 4.340 -0.013 0.000 0.208 251 L C 0.475 177.330 176.870 -0.024 0.000 1.095 251 L CA 1.207 56.003 54.840 -0.073 0.000 0.770 251 L CB -1.026 40.969 42.059 -0.106 0.000 0.914 251 L HN 0.389 nan 8.230 nan 0.000 0.439 252 K N 1.701 122.090 120.400 -0.019 0.000 4.040 252 K HA -0.328 3.985 4.320 -0.013 0.000 0.279 252 K C 0.722 177.327 176.600 0.008 0.000 0.890 252 K CA 0.700 56.985 56.287 -0.003 0.000 0.782 252 K CB -1.932 30.571 32.500 0.006 0.000 1.613 252 K HN 0.881 nan 8.250 nan 0.000 0.440 253 N N -2.434 116.269 118.700 0.004 0.000 2.780 253 N HA -0.273 4.459 4.740 -0.013 0.000 0.196 253 N C -0.286 175.237 175.510 0.023 0.000 1.276 253 N CA 0.946 54.004 53.050 0.013 0.000 1.807 253 N CB -0.838 37.660 38.487 0.019 0.000 0.922 253 N HN 0.401 nan 8.380 nan 0.000 0.521 254 R N 2.049 122.569 120.500 0.033 0.000 2.678 254 R HA 0.018 4.350 4.340 -0.013 0.000 0.264 254 R C 0.065 176.387 176.300 0.038 0.000 0.995 254 R CA 0.893 57.029 56.100 0.059 0.000 1.098 254 R CB 0.237 30.593 30.300 0.092 0.000 0.949 254 R HN 0.411 nan 8.270 nan 0.000 0.422 255 Q N 2.519 122.357 119.800 0.064 0.000 2.337 255 Q HA 0.345 4.677 4.340 -0.013 0.000 0.266 255 Q C -1.052 175.000 176.000 0.087 0.000 1.023 255 Q CA -0.653 55.180 55.803 0.050 0.000 0.829 255 Q CB 1.404 30.170 28.738 0.046 0.000 1.306 255 Q HN 0.519 nan 8.270 nan 0.000 0.449 256 I N 4.072 124.673 120.570 0.053 0.000 2.304 256 I HA 0.288 4.451 4.170 -0.013 0.000 0.291 256 I C -0.167 176.018 176.117 0.113 0.000 1.018 256 I CA -0.387 60.973 61.300 0.099 0.000 1.260 256 I CB 1.026 39.026 38.000 0.000 0.000 1.390 256 I HN 0.377 nan 8.210 nan 0.000 0.475 257 K N 5.055 125.551 120.400 0.160 0.000 2.110 257 K HA 0.788 5.100 4.320 -0.013 0.000 0.263 257 K C -0.520 176.156 176.600 0.127 0.000 0.975 257 K CA -0.650 55.695 56.287 0.096 0.000 0.895 257 K CB 2.074 34.610 32.500 0.060 0.000 1.060 257 K HN 0.663 nan 8.250 nan 0.000 0.448 258 A N 0.610 123.413 122.820 -0.028 0.000 2.350 258 A HA 0.310 4.622 4.320 -0.013 0.000 0.324 258 A C 0.481 177.850 177.584 -0.358 0.000 1.118 258 A CA -0.686 51.221 52.037 -0.216 0.000 0.783 258 A CB 1.169 19.943 19.000 -0.377 0.000 1.236 258 A HN 0.749 nan 8.150 nan 0.000 0.457 259 S N 0.506 115.934 115.700 -0.453 0.000 2.575 259 S HA 0.379 4.841 4.470 -0.013 0.000 0.215 259 S C 0.191 174.826 174.600 0.059 0.000 0.966 259 S CA 0.286 58.246 58.200 -0.399 0.000 0.911 259 S CB -0.784 61.843 63.200 -0.954 0.000 0.780 259 S HN 1.175 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.971 119.950 0.036 0.000 2.286 260 F HA 0.000 4.519 4.527 -0.014 0.000 0.279 260 F CA 0.000 58.052 58.000 0.087 0.000 1.383 260 F CB 0.000 38.929 39.000 -0.117 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574