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 2ftn_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVFGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.649 176.600 0.082 0.000 0.988 2 K CA 0.000 56.337 56.287 0.084 0.000 0.838 2 K CB 0.000 32.533 32.500 0.055 0.000 1.064 3 Q N -0.204 119.655 119.800 0.099 0.000 2.167 3 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 3 Q C 1.566 177.630 176.000 0.107 0.000 0.970 3 Q CA 1.839 57.681 55.803 0.064 0.000 0.855 3 Q CB -0.067 28.637 28.738 -0.056 0.000 0.911 3 Q HN 0.360 nan 8.270 nan 0.000 0.438 4 Y N 1.110 121.443 120.300 0.053 0.000 2.163 4 Y HA -0.184 4.366 4.550 0.001 0.000 0.288 4 Y C 1.767 177.634 175.900 -0.055 0.000 1.136 4 Y CA 1.327 59.415 58.100 -0.021 0.000 1.147 4 Y CB -0.109 38.326 38.460 -0.041 0.000 0.987 4 Y HN -0.007 nan 8.280 nan 0.000 0.509 5 L N -0.120 121.102 121.223 -0.002 0.000 2.141 5 L HA -0.181 4.159 4.340 0.001 0.000 0.209 5 L C 2.282 179.085 176.870 -0.111 0.000 1.094 5 L CA 1.541 56.332 54.840 -0.082 0.000 0.763 5 L CB -0.556 41.515 42.059 0.020 0.000 0.908 5 L HN 0.266 nan 8.230 nan 0.000 0.437 6 E N 0.098 120.262 120.200 -0.060 0.000 2.110 6 E HA -0.255 4.096 4.350 0.001 0.000 0.193 6 E C 2.081 178.622 176.600 -0.099 0.000 0.988 6 E CA 1.070 57.444 56.400 -0.044 0.000 0.804 6 E CB -0.106 29.598 29.700 0.007 0.000 0.745 6 E HN 0.257 nan 8.360 nan 0.000 0.458 7 L N 0.571 121.679 121.223 -0.191 0.000 2.027 7 L HA -0.149 4.192 4.340 0.001 0.000 0.206 7 L C 2.098 178.762 176.870 -0.343 0.000 1.074 7 L CA 1.689 56.305 54.840 -0.372 0.000 0.745 7 L CB -0.349 41.398 42.059 -0.520 0.000 0.898 7 L HN 0.137 nan 8.230 nan 0.000 0.433 8 M N -1.051 118.321 119.600 -0.380 0.000 2.082 8 M HA -0.274 4.207 4.480 0.001 0.000 0.258 8 M C 2.369 178.565 176.300 -0.173 0.000 1.069 8 M CA 2.180 57.302 55.300 -0.298 0.000 1.102 8 M CB -0.422 31.999 32.600 -0.299 0.000 1.336 8 M HN 0.359 nan 8.290 nan 0.000 0.404 9 Q N 0.673 120.395 119.800 -0.131 0.000 2.124 9 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 9 Q C 1.808 177.773 176.000 -0.057 0.000 0.977 9 Q CA 1.739 57.500 55.803 -0.069 0.000 0.850 9 Q CB -0.151 28.563 28.738 -0.040 0.000 0.901 9 Q HN 0.357 nan 8.270 nan 0.000 0.429 10 K N -1.004 119.351 120.400 -0.074 0.000 2.057 10 K HA -0.105 4.215 4.320 0.001 0.000 0.207 10 K C 1.792 178.361 176.600 -0.051 0.000 1.049 10 K CA 1.436 57.695 56.287 -0.047 0.000 0.931 10 K CB -0.036 32.442 32.500 -0.037 0.000 0.714 10 K HN 0.140 nan 8.250 nan 0.000 0.440 11 V N 1.855 121.714 119.914 -0.091 0.000 2.343 11 V HA -0.257 3.864 4.120 0.001 0.000 0.247 11 V C 2.333 178.402 176.094 -0.043 0.000 1.051 11 V CA 1.522 63.782 62.300 -0.066 0.000 1.036 11 V CB -0.386 31.384 31.823 -0.089 0.000 0.654 11 V HN 0.345 nan 8.190 nan 0.000 0.451 12 L N -0.173 121.019 121.223 -0.052 0.000 2.012 12 L HA -0.209 4.132 4.340 0.001 0.000 0.210 12 L C 2.354 179.222 176.870 -0.002 0.000 1.073 12 L CA 1.807 56.630 54.840 -0.029 0.000 0.748 12 L CB -0.655 41.387 42.059 -0.028 0.000 0.891 12 L HN 0.369 nan 8.230 nan 0.000 0.431 13 D N -0.589 119.809 120.400 -0.003 0.000 2.162 13 D HA -0.111 4.530 4.640 0.001 0.000 0.203 13 D C 1.811 178.117 176.300 0.009 0.000 0.967 13 D CA 1.117 55.122 54.000 0.008 0.000 0.840 13 D CB 0.200 41.004 40.800 0.007 0.000 0.972 13 D HN 0.394 nan 8.370 nan 0.000 0.482 14 E N -0.344 119.861 120.200 0.007 0.000 2.541 14 E HA 0.218 4.569 4.350 0.001 0.000 0.219 14 E C 0.954 177.565 176.600 0.017 0.000 0.922 14 E CA -0.213 56.196 56.400 0.015 0.000 1.095 14 E CB 1.099 30.812 29.700 0.021 0.000 1.112 14 E HN 0.011 nan 8.360 nan 0.000 0.516 15 G N 1.185 109.991 108.800 0.010 0.000 2.491 15 G HA2 0.128 4.089 3.960 0.001 0.000 0.238 15 G HA3 0.128 4.089 3.960 0.001 0.000 0.238 15 G C -0.093 174.814 174.900 0.012 0.000 1.277 15 G CA 0.061 45.169 45.100 0.014 0.000 0.851 15 G HN -0.102 nan 8.290 nan 0.000 0.573 16 T N 1.769 116.331 114.554 0.015 0.000 2.902 16 T HA 0.293 4.643 4.350 0.001 0.000 0.283 16 T C 0.352 175.050 174.700 -0.004 0.000 1.009 16 T CA -0.330 61.774 62.100 0.007 0.000 1.051 16 T CB 1.307 70.180 68.868 0.009 0.000 0.999 16 T HN 0.548 nan 8.240 nan 0.000 0.474 17 Q N 2.102 121.897 119.800 -0.008 0.000 2.274 17 Q HA 0.243 4.583 4.340 0.001 0.000 0.280 17 Q C -0.260 175.724 176.000 -0.026 0.000 1.047 17 Q CA 0.631 56.424 55.803 -0.017 0.000 0.907 17 Q CB 0.470 29.201 28.738 -0.011 0.000 1.171 17 Q HN 0.349 nan 8.270 nan 0.000 0.381 18 K N 2.587 122.960 120.400 -0.045 0.000 2.550 18 K HA 0.279 4.599 4.320 0.001 0.000 0.252 18 K C -1.302 175.248 176.600 -0.084 0.000 0.943 18 K CA -0.670 55.583 56.287 -0.058 0.000 0.806 18 K CB 1.238 33.701 32.500 -0.061 0.000 1.289 18 K HN 0.503 nan 8.250 nan 0.000 0.435 19 N N 2.160 120.826 118.700 -0.058 0.000 2.508 19 N HA 0.122 4.862 4.740 0.001 0.000 0.285 19 N C -0.717 174.762 175.510 -0.052 0.000 1.144 19 N CA -0.250 52.774 53.050 -0.043 0.000 0.978 19 N CB 1.242 39.723 38.487 -0.010 0.000 1.180 19 N HN 0.697 nan 8.380 nan 0.000 0.484 20 D N -0.860 119.530 120.400 -0.017 0.000 2.506 20 D HA 0.150 4.790 4.640 0.001 0.000 0.272 20 D C 0.963 177.297 176.300 0.056 0.000 1.214 20 D CA -0.429 53.581 54.000 0.017 0.000 1.067 20 D CB 0.700 41.557 40.800 0.094 0.000 1.117 20 D HN 0.522 nan 8.370 nan 0.000 0.578 21 R N -1.486 119.065 120.500 0.085 0.000 2.193 21 R HA -0.086 4.254 4.340 0.001 0.000 0.229 21 R C 1.649 177.999 176.300 0.083 0.000 1.110 21 R CA 1.725 57.878 56.100 0.087 0.000 0.988 21 R CB -1.191 29.178 30.300 0.115 0.000 0.871 21 R HN 0.578 nan 8.270 nan 0.000 0.458 22 T N -3.568 111.040 114.554 0.090 0.000 3.088 22 T HA 0.235 4.586 4.350 0.001 0.000 0.259 22 T C 1.511 176.243 174.700 0.053 0.000 1.122 22 T CA 0.438 62.579 62.100 0.069 0.000 1.095 22 T CB 0.375 69.283 68.868 0.066 0.000 0.930 22 T HN 0.522 nan 8.240 nan 0.000 0.508 23 G N 0.670 109.502 108.800 0.055 0.000 2.176 23 G HA2 -0.202 3.759 3.960 0.001 0.000 0.232 23 G HA3 -0.202 3.759 3.960 0.001 0.000 0.232 23 G C 0.144 175.072 174.900 0.047 0.000 0.986 23 G CA -0.003 45.121 45.100 0.040 0.000 0.643 23 G HN 0.715 nan 8.290 nan 0.000 0.522 24 T N 1.564 116.164 114.554 0.078 0.000 2.851 24 T HA 0.523 4.874 4.350 0.001 0.000 0.298 24 T C 1.060 175.825 174.700 0.108 0.000 0.977 24 T CA 0.464 62.629 62.100 0.107 0.000 1.126 24 T CB 1.570 70.533 68.868 0.159 0.000 0.916 24 T HN 1.023 nan 8.240 nan 0.000 0.529 25 G N 2.211 111.054 108.800 0.071 0.000 2.467 25 G HA2 0.522 4.483 3.960 0.001 0.000 0.257 25 G HA3 0.522 4.483 3.960 0.001 0.000 0.257 25 G C 0.088 174.966 174.900 -0.037 0.000 1.227 25 G CA -0.473 44.634 45.100 0.012 0.000 0.835 25 G HN 0.870 nan 8.290 nan 0.000 0.556 26 T N -1.305 113.173 114.554 -0.127 0.000 2.841 26 T HA 0.634 4.984 4.350 0.001 0.000 0.296 26 T C -0.545 174.096 174.700 -0.099 0.000 1.166 26 T CA -0.939 61.041 62.100 -0.201 0.000 1.007 26 T CB 1.403 70.022 68.868 -0.414 0.000 1.253 26 T HN 0.335 nan 8.240 nan 0.000 0.511 27 L N 2.493 123.674 121.223 -0.069 0.000 2.295 27 L HA 0.693 5.034 4.340 0.001 0.000 0.285 27 L C 0.229 177.099 176.870 -0.001 0.000 1.035 27 L CA -0.691 54.132 54.840 -0.028 0.000 0.806 27 L CB 1.696 43.743 42.059 -0.020 0.000 1.214 27 L HN 1.035 nan 8.230 nan 0.000 0.426 28 S N 4.232 119.943 115.700 0.019 0.000 2.541 28 S HA 0.797 5.267 4.470 0.001 0.000 0.280 28 S C -0.698 173.948 174.600 0.077 0.000 1.112 28 S CA -0.825 57.417 58.200 0.070 0.000 0.925 28 S CB 2.099 65.346 63.200 0.077 0.000 1.067 28 S HN 0.560 nan 8.310 nan 0.000 0.479 29 I N -0.587 120.046 120.570 0.104 0.000 2.957 29 I HA 0.805 4.975 4.170 0.001 0.000 0.310 29 I C -1.453 174.796 176.117 0.221 0.000 1.063 29 I CA -1.443 59.934 61.300 0.129 0.000 1.033 29 I CB 1.971 40.022 38.000 0.086 0.000 1.230 29 I HN 0.732 nan 8.210 nan 0.000 0.447 30 F N 2.459 122.436 119.950 0.046 0.000 2.460 30 F HA 0.713 5.240 4.527 0.001 0.000 0.341 30 F C 0.247 176.069 175.800 0.038 0.000 1.130 30 F CA 0.071 58.096 58.000 0.041 0.000 0.962 30 F CB 1.410 40.428 39.000 0.030 0.000 1.171 30 F HN 0.995 nan 8.300 nan 0.000 0.436 31 G N 4.000 112.493 108.800 -0.511 0.000 3.402 31 G HA2 0.023 3.984 3.960 0.001 0.000 0.686 31 G HA3 0.023 3.984 3.960 0.001 0.000 0.686 31 G C -1.791 173.046 174.900 -0.106 0.000 0.983 31 G CA -0.390 44.451 45.100 -0.432 0.000 0.821 31 G HN 1.244 nan 8.290 nan 0.000 0.500 32 H N 0.633 119.575 119.070 -0.213 0.000 3.042 32 H HA 0.776 5.332 4.556 0.001 0.000 0.346 32 H C -0.695 174.574 175.328 -0.099 0.000 1.294 32 H CA -0.322 55.687 56.048 -0.066 0.000 1.141 32 H CB 2.044 31.869 29.762 0.106 0.000 1.872 32 H HN 0.788 nan 8.280 nan 0.000 0.541 33 Q N 3.329 122.908 119.800 -0.368 0.000 2.345 33 Q HA 0.579 4.919 4.340 0.001 0.000 0.275 33 Q C -1.743 174.174 176.000 -0.139 0.000 1.063 33 Q CA -0.865 54.830 55.803 -0.181 0.000 0.819 33 Q CB 2.033 30.624 28.738 -0.246 0.000 1.356 33 Q HN 0.677 nan 8.270 nan 0.000 0.418 34 M N 2.109 121.725 119.600 0.027 0.000 2.550 34 M HA 0.581 5.061 4.480 0.001 0.000 0.292 34 M C -1.085 175.032 176.300 -0.306 0.000 1.221 34 M CA -0.768 54.453 55.300 -0.132 0.000 0.873 34 M CB 2.934 35.502 32.600 -0.053 0.000 1.727 34 M HN 0.502 nan 8.290 nan 0.000 0.459 35 R N 1.525 121.719 120.500 -0.510 0.000 2.575 35 R HA 0.675 5.015 4.340 0.001 0.000 0.293 35 R C -2.184 173.752 176.300 -0.607 0.000 0.983 35 R CA -0.355 55.493 56.100 -0.418 0.000 0.887 35 R CB 1.376 31.535 30.300 -0.235 0.000 1.184 35 R HN 0.617 nan 8.270 nan 0.000 0.445 36 F N 3.071 123.037 119.950 0.027 0.000 2.403 36 F HA 0.293 4.821 4.527 0.001 0.000 0.355 36 F C 0.401 176.243 175.800 0.071 0.000 1.119 36 F CA -1.005 57.032 58.000 0.062 0.000 1.007 36 F CB 1.404 40.466 39.000 0.105 0.000 1.194 36 F HN 0.378 nan 8.300 nan 0.000 0.443 37 N N 4.209 123.006 118.700 0.163 0.000 2.405 37 N HA 0.109 4.850 4.740 0.001 0.000 0.260 37 N C 0.772 176.379 175.510 0.161 0.000 1.152 37 N CA 0.203 53.333 53.050 0.132 0.000 0.948 37 N CB 0.720 39.256 38.487 0.082 0.000 1.111 37 N HN 0.751 nan 8.380 nan 0.000 0.485 38 L N 2.626 123.946 121.223 0.162 0.000 2.362 38 L HA -0.105 4.236 4.340 0.001 0.000 0.219 38 L C 1.894 178.866 176.870 0.169 0.000 1.134 38 L CA 0.779 55.723 54.840 0.173 0.000 0.807 38 L CB -0.130 42.011 42.059 0.137 0.000 0.927 38 L HN 0.587 nan 8.230 nan 0.000 0.447 39 Q N -0.300 119.574 119.800 0.123 0.000 2.378 39 Q HA -0.139 4.201 4.340 0.001 0.000 0.205 39 Q C 1.186 177.254 176.000 0.113 0.000 0.954 39 Q CA 0.721 56.592 55.803 0.114 0.000 0.901 39 Q CB 0.089 28.877 28.738 0.083 0.000 0.981 39 Q HN 0.477 nan 8.270 nan 0.000 0.483 40 D N -0.004 120.465 120.400 0.115 0.000 2.269 40 D HA 0.037 4.677 4.640 0.001 0.000 0.208 40 D C 0.786 177.157 176.300 0.118 0.000 0.963 40 D CA 1.079 55.143 54.000 0.106 0.000 0.864 40 D CB 0.344 41.206 40.800 0.104 0.000 0.936 40 D HN 0.306 nan 8.370 nan 0.000 0.505 41 G N -0.588 108.299 108.800 0.145 0.000 2.347 41 G HA2 0.060 4.021 3.960 0.001 0.000 0.321 41 G HA3 0.060 4.021 3.960 0.001 0.000 0.321 41 G C -1.610 173.398 174.900 0.179 0.000 1.412 41 G CA -1.112 44.083 45.100 0.158 0.000 0.990 41 G HN 0.039 nan 8.290 nan 0.000 0.637 42 F N 3.093 123.061 119.950 0.030 0.000 2.445 42 F HA 0.570 5.098 4.527 0.001 0.000 0.359 42 F C -1.378 174.385 175.800 -0.063 0.000 1.101 42 F CA -1.984 55.999 58.000 -0.028 0.000 1.177 42 F CB 1.647 40.570 39.000 -0.128 0.000 1.110 42 F HN 0.187 nan 8.300 nan 0.000 0.522 43 P HA 0.077 nan 4.420 nan 0.000 0.225 43 P C -0.948 176.019 177.300 -0.556 0.000 1.813 43 P CA -0.044 62.748 63.100 -0.514 0.000 1.013 43 P CB 0.329 31.619 31.700 -0.683 0.000 1.961 44 L N 3.487 124.545 121.223 -0.274 0.000 2.272 44 L HA 0.239 4.580 4.340 0.001 0.000 0.289 44 L C -0.008 176.792 176.870 -0.117 0.000 1.032 44 L CA -0.728 53.992 54.840 -0.198 0.000 0.810 44 L CB 1.528 43.496 42.059 -0.151 0.000 1.205 44 L HN -0.105 nan 8.230 nan 0.000 0.422 45 V N 4.568 124.343 119.914 -0.231 0.000 2.681 45 V HA -0.030 4.091 4.120 0.001 0.000 0.306 45 V C 1.482 177.594 176.094 0.031 0.000 1.077 45 V CA 1.331 63.500 62.300 -0.219 0.000 1.224 45 V CB 0.661 32.174 31.823 -0.517 0.000 0.879 45 V HN 1.025 nan 8.190 nan 0.000 0.494 46 T N -0.960 113.630 114.554 0.060 0.000 2.990 46 T HA -0.042 4.309 4.350 0.001 0.000 0.250 46 T C 1.393 176.149 174.700 0.092 0.000 1.041 46 T CA 0.494 62.659 62.100 0.108 0.000 1.010 46 T CB -0.004 68.933 68.868 0.116 0.000 1.003 46 T HN 0.760 nan 8.240 nan 0.000 0.499 47 T N 0.369 114.941 114.554 0.030 0.000 3.148 47 T HA 0.217 4.567 4.350 0.001 0.000 0.253 47 T C 0.459 175.137 174.700 -0.036 0.000 1.134 47 T CA -0.165 61.909 62.100 -0.043 0.000 1.051 47 T CB -0.473 68.335 68.868 -0.100 0.000 0.959 47 T HN 0.785 nan 8.240 nan 0.000 0.525 48 K N 0.155 120.532 120.400 -0.039 0.000 2.532 48 K HA 0.488 4.809 4.320 0.001 0.000 0.265 48 K C -1.056 175.513 176.600 -0.053 0.000 0.948 48 K CA -1.243 55.023 56.287 -0.034 0.000 0.842 48 K CB 1.846 34.305 32.500 -0.069 0.000 1.392 48 K HN -0.037 nan 8.250 nan 0.000 0.436 49 R N 1.702 122.164 120.500 -0.063 0.000 2.421 49 R HA 0.172 4.512 4.340 0.001 0.000 0.305 49 R C -1.264 174.967 176.300 -0.115 0.000 1.039 49 R CA -0.162 55.889 56.100 -0.081 0.000 1.003 49 R CB 0.183 30.399 30.300 -0.140 0.000 0.959 49 R HN 0.662 nan 8.270 nan 0.000 0.427 50 C N 4.572 123.888 119.300 0.026 0.000 2.319 50 C HA 0.345 4.806 4.460 0.001 0.000 0.323 50 C C -0.568 174.451 174.990 0.049 0.000 1.277 50 C CA -0.768 58.251 59.018 0.002 0.000 1.517 50 C CB 0.466 28.186 27.740 -0.034 0.000 2.206 50 C HN 0.864 nan 8.230 nan 0.000 0.486 51 H N 1.926 121.150 119.070 0.257 0.000 2.580 51 H HA 0.235 4.791 4.556 0.001 0.000 0.322 51 H C 0.500 175.859 175.328 0.051 0.000 1.082 51 H CA -0.501 55.626 56.048 0.131 0.000 1.383 51 H CB 0.846 30.662 29.762 0.089 0.000 1.450 51 H HN 0.415 nan 8.280 nan 0.000 0.505 52 L N 2.705 123.995 121.223 0.112 0.000 2.640 52 L HA 0.142 4.482 4.340 0.001 0.000 0.230 52 L C 2.311 179.174 176.870 -0.011 0.000 1.123 52 L CA 0.749 55.580 54.840 -0.016 0.000 0.900 52 L CB -0.632 41.374 42.059 -0.088 0.000 1.146 52 L HN 0.611 nan 8.230 nan 0.000 0.484 53 R N -0.526 120.023 120.500 0.082 0.000 2.097 53 R HA -0.189 4.152 4.340 0.001 0.000 0.236 53 R C 2.105 178.499 176.300 0.156 0.000 1.135 53 R CA 2.119 58.344 56.100 0.209 0.000 0.934 53 R CB -0.019 30.379 30.300 0.163 0.000 0.846 53 R HN 0.264 nan 8.270 nan 0.000 0.431 54 S N 0.415 116.121 115.700 0.009 0.000 2.382 54 S HA -0.086 4.385 4.470 0.001 0.000 0.228 54 S C 1.840 176.401 174.600 -0.065 0.000 1.027 54 S CA 0.938 59.117 58.200 -0.035 0.000 0.991 54 S CB -0.114 63.000 63.200 -0.143 0.000 0.823 54 S HN 0.254 nan 8.310 nan 0.000 0.469 55 I N 1.594 122.070 120.570 -0.155 0.000 2.315 55 I HA -0.072 4.098 4.170 0.001 0.000 0.248 55 I C 2.046 178.088 176.117 -0.125 0.000 1.117 55 I CA 0.937 62.136 61.300 -0.169 0.000 1.404 55 I CB -1.324 36.557 38.000 -0.199 0.000 1.071 55 I HN 0.278 nan 8.210 nan 0.000 0.419 56 I N -0.109 120.399 120.570 -0.104 0.000 2.202 56 I HA -0.292 3.879 4.170 0.001 0.000 0.242 56 I C 2.709 178.842 176.117 0.026 0.000 1.091 56 I CA 1.127 62.336 61.300 -0.152 0.000 1.368 56 I CB -0.649 37.210 38.000 -0.234 0.000 1.058 56 I HN 0.240 nan 8.210 nan 0.000 0.410 57 H N 0.544 119.732 119.070 0.195 0.000 2.352 57 H HA -0.216 4.341 4.556 0.001 0.000 0.299 57 H C 2.111 177.538 175.328 0.165 0.000 1.097 57 H CA 1.753 57.940 56.048 0.232 0.000 1.311 57 H CB -0.244 29.544 29.762 0.042 0.000 1.377 57 H HN 0.456 nan 8.280 nan 0.000 0.504 58 E N 0.408 120.658 120.200 0.083 0.000 2.077 58 E HA -0.150 4.201 4.350 0.001 0.000 0.193 58 E C 2.247 178.630 176.600 -0.361 0.000 0.989 58 E CA 0.717 57.033 56.400 -0.140 0.000 0.800 58 E CB -0.025 29.536 29.700 -0.232 0.000 0.746 58 E HN 0.183 nan 8.360 nan 0.000 0.452 59 L N 0.917 122.008 121.223 -0.220 0.000 2.056 59 L HA -0.117 4.224 4.340 0.001 0.000 0.207 59 L C 2.157 179.070 176.870 0.072 0.000 1.078 59 L CA 1.395 56.178 54.840 -0.096 0.000 0.749 59 L CB -0.345 41.671 42.059 -0.071 0.000 0.901 59 L HN 0.198 nan 8.230 nan 0.000 0.433 60 L N -2.014 119.277 121.223 0.112 0.000 2.083 60 L HA -0.234 4.107 4.340 0.001 0.000 0.209 60 L C 2.393 179.323 176.870 0.100 0.000 1.083 60 L CA 1.661 56.597 54.840 0.161 0.000 0.752 60 L CB -0.843 41.352 42.059 0.226 0.000 0.899 60 L HN 0.518 nan 8.230 nan 0.000 0.433 61 W N 0.706 121.927 121.300 -0.131 0.000 2.355 61 W HA -0.221 4.439 4.660 0.001 0.000 0.309 61 W C 2.270 178.752 176.519 -0.061 0.000 1.206 61 W CA 1.223 58.457 57.345 -0.184 0.000 1.284 61 W CB -0.322 29.093 29.460 -0.074 0.000 1.145 61 W HN -0.030 nan 8.180 nan 0.000 0.502 62 F N 0.640 120.485 119.950 -0.175 0.000 2.095 62 F HA -0.218 4.310 4.527 0.001 0.000 0.298 62 F C 2.325 178.007 175.800 -0.197 0.000 1.104 62 F CA 1.541 59.236 58.000 -0.509 0.000 1.232 62 F CB -1.578 36.974 39.000 -0.747 0.000 0.987 62 F HN -0.128 nan 8.300 nan 0.000 0.475 63 L N -0.620 120.780 121.223 0.295 0.000 2.201 63 L HA -0.195 4.145 4.340 0.001 0.000 0.212 63 L C 2.357 179.432 176.870 0.341 0.000 1.105 63 L CA 0.974 56.084 54.840 0.451 0.000 0.775 63 L CB -0.540 41.780 42.059 0.435 0.000 0.913 63 L HN 0.141 nan 8.230 nan 0.000 0.440 64 Q N 0.232 120.106 119.800 0.124 0.000 2.297 64 Q HA -0.035 4.305 4.340 0.001 0.000 0.204 64 Q C 1.630 177.585 176.000 -0.075 0.000 0.962 64 Q CA 1.218 57.027 55.803 0.009 0.000 0.879 64 Q CB 0.069 28.758 28.738 -0.081 0.000 0.947 64 Q HN 0.411 nan 8.270 nan 0.000 0.462 65 G N 0.465 109.187 108.800 -0.129 0.000 2.234 65 G HA2 -0.352 3.609 3.960 0.001 0.000 0.260 65 G HA3 -0.352 3.609 3.960 0.001 0.000 0.260 65 G C -0.342 174.420 174.900 -0.230 0.000 0.987 65 G CA 0.348 45.358 45.100 -0.150 0.000 0.625 65 G HN 0.652 nan 8.290 nan 0.000 0.532 66 D N 0.300 120.547 120.400 -0.255 0.000 2.295 66 D HA 0.493 5.134 4.640 0.001 0.000 0.248 66 D C 1.226 177.340 176.300 -0.310 0.000 1.154 66 D CA 0.196 54.080 54.000 -0.193 0.000 0.857 66 D CB 1.209 41.968 40.800 -0.068 0.000 1.117 66 D HN 0.287 nan 8.370 nan 0.000 0.468 67 T N -0.438 113.983 114.554 -0.222 0.000 3.144 67 T HA 0.014 4.364 4.350 0.001 0.000 0.249 67 T C 0.696 175.469 174.700 0.122 0.000 1.089 67 T CA -0.671 61.312 62.100 -0.195 0.000 0.989 67 T CB -0.373 68.370 68.868 -0.209 0.000 0.992 67 T HN 0.430 nan 8.240 nan 0.000 0.540 68 N N 2.205 120.989 118.700 0.140 0.000 2.518 68 N HA 0.090 4.831 4.740 0.001 0.000 0.266 68 N C 1.193 176.864 175.510 0.268 0.000 1.196 68 N CA -0.213 52.932 53.050 0.160 0.000 0.947 68 N CB 0.916 39.459 38.487 0.094 0.000 1.098 68 N HN 0.520 nan 8.380 nan 0.000 0.450 69 I N 0.729 121.336 120.570 0.062 0.000 3.550 69 I HA 0.068 4.238 4.170 0.001 0.000 0.295 69 I C 1.718 177.661 176.117 -0.290 0.000 1.291 69 I CA 0.018 61.188 61.300 -0.218 0.000 1.298 69 I CB -0.239 37.489 38.000 -0.453 0.000 1.026 69 I HN 0.375 nan 8.210 nan 0.000 0.491 70 A N 2.005 124.786 122.820 -0.066 0.000 1.892 70 A HA -0.309 4.012 4.320 0.001 0.000 0.218 70 A C 2.312 179.898 177.584 0.003 0.000 1.188 70 A CA 2.201 54.230 52.037 -0.014 0.000 0.631 70 A CB -1.226 17.810 19.000 0.060 0.000 0.822 70 A HN 0.724 nan 8.150 nan 0.000 0.447 71 Y N 0.451 120.733 120.300 -0.029 0.000 2.224 71 Y HA -0.165 4.385 4.550 0.001 0.000 0.289 71 Y C 1.940 177.731 175.900 -0.181 0.000 1.146 71 Y CA 1.869 59.950 58.100 -0.033 0.000 1.182 71 Y CB -0.218 38.316 38.460 0.123 0.000 0.983 71 Y HN 0.232 nan 8.280 nan 0.000 0.524 72 L N -0.751 120.230 121.223 -0.402 0.000 2.046 72 L HA -0.260 4.080 4.340 0.001 0.000 0.208 72 L C 2.349 179.011 176.870 -0.346 0.000 1.077 72 L CA 1.795 56.305 54.840 -0.550 0.000 0.747 72 L CB -0.824 40.855 42.059 -0.633 0.000 0.896 72 L HN 0.377 nan 8.230 nan 0.000 0.432 73 H N -0.623 118.264 119.070 -0.305 0.000 2.423 73 H HA -0.120 4.436 4.556 0.001 0.000 0.297 73 H C 2.058 177.233 175.328 -0.254 0.000 1.075 73 H CA 0.539 56.449 56.048 -0.231 0.000 1.342 73 H CB 0.305 29.985 29.762 -0.136 0.000 1.395 73 H HN 0.367 nan 8.280 nan 0.000 0.530 74 E N 0.522 120.628 120.200 -0.156 0.000 2.209 74 E HA -0.139 4.212 4.350 0.001 0.000 0.196 74 E C 0.928 177.337 176.600 -0.317 0.000 0.993 74 E CA 0.665 56.942 56.400 -0.205 0.000 0.819 74 E CB 0.122 29.703 29.700 -0.199 0.000 0.745 74 E HN 0.487 nan 8.360 nan 0.000 0.477 75 N N 0.636 119.039 118.700 -0.494 0.000 2.204 75 N HA -0.027 4.713 4.740 0.001 0.000 0.219 75 N C -0.286 174.951 175.510 -0.456 0.000 1.151 75 N CA -0.023 52.661 53.050 -0.610 0.000 0.867 75 N CB 0.545 38.309 38.487 -1.206 0.000 1.043 75 N HN 0.026 nan 8.380 nan 0.000 0.516 76 N N 0.824 119.338 118.700 -0.309 0.000 2.714 76 N HA -0.169 4.572 4.740 0.001 0.000 0.252 76 N C -1.350 174.030 175.510 -0.217 0.000 1.014 76 N CA 0.284 53.197 53.050 -0.228 0.000 0.735 76 N CB -1.206 37.165 38.487 -0.194 0.000 0.924 76 N HN -0.067 nan 8.380 nan 0.000 0.540 77 V N 1.079 120.854 119.914 -0.232 0.000 2.350 77 V HA 0.343 4.464 4.120 0.001 0.000 0.276 77 V C 1.441 177.496 176.094 -0.064 0.000 1.028 77 V CA 0.260 62.452 62.300 -0.180 0.000 0.860 77 V CB 1.370 33.036 31.823 -0.261 0.000 0.990 77 V HN 0.538 nan 8.190 nan 0.000 0.453 78 T N 0.911 115.442 114.554 -0.039 0.000 3.085 78 T HA 0.135 4.486 4.350 0.001 0.000 0.264 78 T C 1.351 176.071 174.700 0.032 0.000 1.019 78 T CA 0.298 62.414 62.100 0.026 0.000 0.910 78 T CB -0.242 68.612 68.868 -0.024 0.000 1.059 78 T HN 0.608 nan 8.240 nan 0.000 0.542 79 I N -3.496 117.072 120.570 -0.003 0.000 2.916 79 I HA 0.242 4.413 4.170 0.001 0.000 0.267 79 I C 1.265 177.322 176.117 -0.100 0.000 1.263 79 I CA 0.487 61.754 61.300 -0.055 0.000 1.471 79 I CB -0.436 37.499 38.000 -0.107 0.000 1.089 79 I HN 0.165 nan 8.210 nan 0.000 0.468 80 W N 1.287 122.603 121.300 0.027 0.000 3.127 80 W HA 0.214 4.875 4.660 0.001 0.000 0.344 80 W C 1.461 178.062 176.519 0.138 0.000 1.151 80 W CA -0.363 57.065 57.345 0.138 0.000 1.765 80 W CB 0.157 29.629 29.460 0.020 0.000 1.085 80 W HN 0.034 nan 8.180 nan 0.000 0.596 81 D N 0.515 121.057 120.400 0.237 0.000 2.149 81 D HA -0.247 4.393 4.640 0.001 0.000 0.198 81 D C 1.860 178.224 176.300 0.107 0.000 0.990 81 D CA 1.451 55.566 54.000 0.192 0.000 0.839 81 D CB -0.286 40.608 40.800 0.155 0.000 0.948 81 D HN 0.319 nan 8.370 nan 0.000 0.460 82 E N -0.864 119.331 120.200 -0.008 0.000 2.160 82 E HA -0.178 4.172 4.350 0.001 0.000 0.195 82 E C 1.259 177.686 176.600 -0.289 0.000 0.991 82 E CA 0.917 57.173 56.400 -0.240 0.000 0.810 82 E CB -0.070 29.356 29.700 -0.456 0.000 0.742 82 E HN 0.448 nan 8.360 nan 0.000 0.466 83 W N 0.239 121.636 121.300 0.162 0.000 3.107 83 W HA 0.370 5.030 4.660 0.001 0.000 0.293 83 W C 0.626 177.269 176.519 0.206 0.000 1.239 83 W CA -0.191 57.278 57.345 0.208 0.000 1.653 83 W CB 0.468 30.128 29.460 0.334 0.000 1.068 83 W HN -0.024 nan 8.180 nan 0.000 0.615 84 A N 1.794 124.835 122.820 0.368 0.000 2.340 84 A HA 0.300 4.620 4.320 0.001 0.000 0.268 84 A C 0.108 177.796 177.584 0.173 0.000 1.100 84 A CA -0.391 51.802 52.037 0.260 0.000 0.803 84 A CB 0.071 19.193 19.000 0.203 0.000 1.043 84 A HN 0.190 nan 8.150 nan 0.000 0.488 85 D N 0.830 121.315 120.400 0.143 0.000 2.414 85 D HA 0.067 4.708 4.640 0.001 0.000 0.259 85 D C 1.211 177.560 176.300 0.082 0.000 1.269 85 D CA 0.135 54.196 54.000 0.101 0.000 1.028 85 D CB 0.276 41.128 40.800 0.088 0.000 1.093 85 D HN 0.536 nan 8.370 nan 0.000 0.545 86 E N 0.299 120.537 120.200 0.064 0.000 2.171 86 E HA -0.270 4.081 4.350 0.001 0.000 0.197 86 E C 0.581 177.214 176.600 0.055 0.000 0.997 86 E CA 1.202 57.635 56.400 0.054 0.000 0.810 86 E CB -0.677 29.047 29.700 0.040 0.000 0.738 86 E HN 0.464 nan 8.360 nan 0.000 0.467 87 N N 0.575 119.307 118.700 0.053 0.000 2.336 87 N HA 0.085 4.825 4.740 0.001 0.000 0.189 87 N C 0.833 176.375 175.510 0.053 0.000 1.113 87 N CA 0.976 54.055 53.050 0.049 0.000 0.858 87 N CB 0.906 39.417 38.487 0.039 0.000 0.970 87 N HN 0.481 nan 8.380 nan 0.000 0.471 88 G N 0.698 109.536 108.800 0.063 0.000 2.141 88 G HA2 -0.195 3.765 3.960 0.001 0.000 0.231 88 G HA3 -0.195 3.765 3.960 0.001 0.000 0.231 88 G C -0.556 174.383 174.900 0.064 0.000 0.984 88 G CA -0.277 44.852 45.100 0.049 0.000 0.660 88 G HN 0.230 nan 8.290 nan 0.000 0.525 89 D N -0.377 120.069 120.400 0.078 0.000 2.225 89 D HA 0.576 5.216 4.640 0.001 0.000 0.249 89 D C 1.408 177.777 176.300 0.115 0.000 1.052 89 D CA -0.295 53.754 54.000 0.080 0.000 0.909 89 D CB 1.514 42.346 40.800 0.054 0.000 1.186 89 D HN 0.130 nan 8.370 nan 0.000 0.431 90 L N 0.844 122.130 121.223 0.106 0.000 2.817 90 L HA 0.263 4.604 4.340 0.001 0.000 0.248 90 L C 1.210 178.115 176.870 0.058 0.000 1.133 90 L CA 0.008 54.928 54.840 0.135 0.000 0.935 90 L CB 0.204 42.344 42.059 0.136 0.000 1.266 90 L HN 0.635 nan 8.230 nan 0.000 0.535 91 G N 1.604 110.412 108.800 0.013 0.000 2.741 91 G HA2 -0.195 3.765 3.960 0.001 0.000 0.222 91 G HA3 -0.195 3.765 3.960 0.001 0.000 0.222 91 G C -2.533 172.312 174.900 -0.091 0.000 1.364 91 G CA -0.480 44.599 45.100 -0.036 0.000 0.866 91 G HN 0.010 nan 8.290 nan 0.000 0.555 92 P HA 0.338 nan 4.420 nan 0.000 0.220 92 P C 0.919 178.081 177.300 -0.230 0.000 1.778 92 P CA 0.426 63.425 63.100 -0.168 0.000 0.912 92 P CB -0.357 31.241 31.700 -0.170 0.000 1.861 93 V N -3.108 116.659 119.914 -0.245 0.000 3.546 93 V HA 0.157 4.278 4.120 0.001 0.000 0.296 93 V C 1.576 177.453 176.094 -0.362 0.000 1.082 93 V CA -0.235 61.858 62.300 -0.344 0.000 1.086 93 V CB -0.931 30.726 31.823 -0.276 0.000 1.174 93 V HN 0.103 nan 8.190 nan 0.000 0.464 94 F N 1.554 121.284 119.950 -0.367 0.000 2.487 94 F HA -0.383 4.144 4.527 0.001 0.000 0.271 94 F C 2.600 177.960 175.800 -0.733 0.000 1.202 94 F CA 3.031 60.637 58.000 -0.656 0.000 1.515 94 F CB -1.767 36.536 39.000 -1.162 0.000 0.796 94 F HN 0.729 nan 8.300 nan 0.000 0.520 95 G N -1.096 107.368 108.800 -0.560 0.000 2.450 95 G HA2 -0.333 3.627 3.960 0.001 0.000 0.220 95 G HA3 -0.333 3.627 3.960 0.001 0.000 0.220 95 G C 1.436 176.236 174.900 -0.167 0.000 1.130 95 G CA 1.186 46.027 45.100 -0.431 0.000 0.760 95 G HN 0.443 nan 8.290 nan 0.000 0.557 96 K N -0.308 119.982 120.400 -0.183 0.000 2.097 96 K HA -0.090 4.231 4.320 0.001 0.000 0.205 96 K C 2.545 179.172 176.600 0.045 0.000 1.050 96 K CA 1.185 57.425 56.287 -0.079 0.000 0.938 96 K CB -0.056 32.373 32.500 -0.117 0.000 0.718 96 K HN 0.174 nan 8.250 nan 0.000 0.442 97 Q N -0.408 119.432 119.800 0.067 0.000 2.123 97 Q HA -0.132 4.209 4.340 0.001 0.000 0.199 97 Q C 1.866 178.156 176.000 0.483 0.000 0.966 97 Q CA 1.110 57.071 55.803 0.262 0.000 0.845 97 Q CB -0.325 28.560 28.738 0.245 0.000 0.907 97 Q HN 0.439 nan 8.270 nan 0.000 0.439 98 W N 1.325 122.723 121.300 0.163 0.000 2.363 98 W HA -0.088 4.573 4.660 0.001 0.000 0.296 98 W C 1.920 178.536 176.519 0.161 0.000 1.212 98 W CA 0.781 58.235 57.345 0.183 0.000 1.260 98 W CB -0.170 29.412 29.460 0.204 0.000 1.131 98 W HN 0.126 nan 8.180 nan 0.000 0.530 99 R N -1.342 119.369 120.500 0.352 0.000 2.307 99 R HA 0.368 4.708 4.340 0.001 0.000 0.200 99 R C 0.528 176.921 176.300 0.155 0.000 0.893 99 R CA 0.841 57.068 56.100 0.213 0.000 1.042 99 R CB 0.056 30.430 30.300 0.122 0.000 1.059 99 R HN 0.006 nan 8.270 nan 0.000 0.530 100 A N 0.028 122.967 122.820 0.199 0.000 3.241 100 A HA 0.081 4.401 4.320 0.001 0.000 0.198 100 A C -0.970 176.802 177.584 0.313 0.000 1.003 100 A CA -0.665 51.506 52.037 0.223 0.000 1.134 100 A CB -0.303 18.757 19.000 0.101 0.000 1.289 100 A HN 0.317 nan 8.150 nan 0.000 0.623 101 W N 3.400 124.760 121.300 0.100 0.000 2.520 101 W HA 0.204 4.864 4.660 0.001 0.000 0.337 101 W C -2.899 173.614 176.519 -0.009 0.000 1.406 101 W CA -0.830 56.546 57.345 0.052 0.000 1.318 101 W CB 0.465 29.948 29.460 0.038 0.000 1.338 101 W HN 0.292 nan 8.180 nan 0.000 0.570 102 P HA 0.126 nan 4.420 nan 0.000 0.284 102 P C -0.237 176.997 177.300 -0.110 0.000 1.253 102 P CA 0.123 63.079 63.100 -0.240 0.000 0.800 102 P CB 1.477 33.023 31.700 -0.256 0.000 0.961 103 T N -0.459 114.053 114.554 -0.070 0.000 2.952 103 T HA 0.474 4.825 4.350 0.001 0.000 0.286 103 T C -1.838 172.844 174.700 -0.030 0.000 1.024 103 T CA -2.152 59.976 62.100 0.046 0.000 1.029 103 T CB 0.633 69.543 68.868 0.070 0.000 1.094 103 T HN 0.064 nan 8.240 nan 0.000 0.515 104 P HA -0.052 nan 4.420 nan 0.000 0.218 104 P C 0.871 178.162 177.300 -0.015 0.000 1.148 104 P CA 1.055 64.151 63.100 -0.007 0.000 0.822 104 P CB -0.073 31.636 31.700 0.014 0.000 0.784 105 D N -1.845 118.549 120.400 -0.011 0.000 2.319 105 D HA 0.115 4.756 4.640 0.001 0.000 0.230 105 D C 1.320 177.608 176.300 -0.021 0.000 1.094 105 D CA 0.382 54.376 54.000 -0.010 0.000 0.856 105 D CB -0.826 39.973 40.800 -0.000 0.000 0.915 105 D HN 0.231 nan 8.370 nan 0.000 0.517 106 G N 0.254 109.022 108.800 -0.053 0.000 2.176 106 G HA2 -0.307 3.654 3.960 0.001 0.000 0.253 106 G HA3 -0.307 3.654 3.960 0.001 0.000 0.253 106 G C 0.348 175.190 174.900 -0.096 0.000 0.979 106 G CA -0.047 45.013 45.100 -0.066 0.000 0.641 106 G HN 0.480 nan 8.290 nan 0.000 0.530 107 R N -0.458 119.982 120.500 -0.100 0.000 2.583 107 R HA 0.640 4.980 4.340 0.001 0.000 0.268 107 R C -0.525 175.636 176.300 -0.233 0.000 1.101 107 R CA -0.406 55.665 56.100 -0.048 0.000 1.180 107 R CB 0.404 30.710 30.300 0.010 0.000 1.128 107 R HN 0.454 nan 8.270 nan 0.000 0.568 108 H N 0.086 119.196 119.070 0.067 0.000 2.744 108 H HA 0.351 4.908 4.556 0.001 0.000 0.339 108 H C -0.720 174.667 175.328 0.097 0.000 1.004 108 H CA -0.389 55.714 56.048 0.092 0.000 1.257 108 H CB 1.205 30.998 29.762 0.051 0.000 1.552 108 H HN 0.286 nan 8.280 nan 0.000 0.522 109 I N 2.182 122.890 120.570 0.231 0.000 2.321 109 I HA 0.087 4.258 4.170 0.001 0.000 0.291 109 I C -0.094 176.113 176.117 0.150 0.000 0.998 109 I CA -0.547 60.838 61.300 0.142 0.000 1.227 109 I CB 1.100 39.129 38.000 0.047 0.000 1.368 109 I HN 0.585 nan 8.210 nan 0.000 0.466 110 D N 6.334 126.795 120.400 0.101 0.000 2.453 110 D HA 0.094 4.735 4.640 0.001 0.000 0.223 110 D C 0.863 177.217 176.300 0.090 0.000 1.183 110 D CA 0.066 54.131 54.000 0.108 0.000 0.933 110 D CB 0.851 41.694 40.800 0.072 0.000 1.038 110 D HN 0.481 nan 8.370 nan 0.000 0.513 111 Q N 2.652 122.507 119.800 0.092 0.000 2.224 111 Q HA -0.084 4.257 4.340 0.001 0.000 0.203 111 Q C 1.577 177.583 176.000 0.010 0.000 0.970 111 Q CA 0.649 56.451 55.803 -0.001 0.000 0.865 111 Q CB 0.490 29.192 28.738 -0.060 0.000 0.922 111 Q HN 0.598 nan 8.270 nan 0.000 0.445 112 I N 0.347 120.991 120.570 0.123 0.000 2.233 112 I HA -0.182 3.988 4.170 0.001 0.000 0.243 112 I C 2.139 178.347 176.117 0.151 0.000 1.093 112 I CA 1.378 62.765 61.300 0.145 0.000 1.380 112 I CB -1.392 36.807 38.000 0.333 0.000 1.067 112 I HN 0.157 nan 8.210 nan 0.000 0.413 113 T N 0.956 115.676 114.554 0.275 0.000 2.720 113 T HA -0.174 4.176 4.350 0.001 0.000 0.268 113 T C 1.919 176.661 174.700 0.070 0.000 1.037 113 T CA 2.159 64.382 62.100 0.204 0.000 1.144 113 T CB -0.390 68.603 68.868 0.208 0.000 0.864 113 T HN 0.355 nan 8.240 nan 0.000 0.444 114 T N 1.625 116.200 114.554 0.035 0.000 2.635 114 T HA -0.129 4.221 4.350 0.001 0.000 0.267 114 T C 2.074 176.748 174.700 -0.044 0.000 1.040 114 T CA 1.459 63.551 62.100 -0.015 0.000 1.156 114 T CB -0.772 68.070 68.868 -0.042 0.000 0.863 114 T HN 0.261 nan 8.240 nan 0.000 0.430 115 V N 0.978 120.851 119.914 -0.069 0.000 2.407 115 V HA -0.072 4.048 4.120 0.001 0.000 0.248 115 V C 2.270 178.275 176.094 -0.148 0.000 1.055 115 V CA 1.493 63.723 62.300 -0.117 0.000 1.049 115 V CB -0.598 31.125 31.823 -0.168 0.000 0.662 115 V HN 0.499 nan 8.190 nan 0.000 0.455 116 L N 0.316 121.463 121.223 -0.128 0.000 2.046 116 L HA -0.209 4.132 4.340 0.001 0.000 0.208 116 L C 2.359 179.182 176.870 -0.078 0.000 1.077 116 L CA 2.621 57.386 54.840 -0.125 0.000 0.747 116 L CB -0.580 41.423 42.059 -0.093 0.000 0.896 116 L HN 0.476 nan 8.230 nan 0.000 0.432 117 N N -1.259 117.414 118.700 -0.044 0.000 2.270 117 N HA -0.167 4.574 4.740 0.001 0.000 0.181 117 N C 1.767 177.253 175.510 -0.039 0.000 1.016 117 N CA 0.551 53.584 53.050 -0.030 0.000 0.870 117 N CB 0.051 38.532 38.487 -0.009 0.000 0.979 117 N HN 0.356 nan 8.380 nan 0.000 0.431 118 Q N 0.655 120.426 119.800 -0.049 0.000 2.084 118 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 118 Q C 1.974 177.943 176.000 -0.051 0.000 0.978 118 Q CA 0.988 56.764 55.803 -0.046 0.000 0.844 118 Q CB -0.090 28.621 28.738 -0.045 0.000 0.898 118 Q HN 0.418 nan 8.270 nan 0.000 0.426 119 L N 0.459 121.637 121.223 -0.074 0.000 2.083 119 L HA -0.216 4.125 4.340 0.001 0.000 0.209 119 L C 2.230 179.065 176.870 -0.059 0.000 1.083 119 L CA 1.303 56.097 54.840 -0.077 0.000 0.752 119 L CB -0.233 41.750 42.059 -0.127 0.000 0.899 119 L HN 0.143 nan 8.230 nan 0.000 0.433 120 K N -0.530 119.838 120.400 -0.053 0.000 2.116 120 K HA -0.036 4.285 4.320 0.001 0.000 0.203 120 K C 1.604 178.185 176.600 -0.031 0.000 1.052 120 K CA 0.987 57.251 56.287 -0.038 0.000 0.952 120 K CB 0.031 32.512 32.500 -0.032 0.000 0.729 120 K HN 0.306 nan 8.250 nan 0.000 0.446 121 N N 0.186 118.868 118.700 -0.031 0.000 2.414 121 N HA -0.057 4.684 4.740 0.001 0.000 0.177 121 N C -0.206 175.288 175.510 -0.027 0.000 1.062 121 N CA 0.730 53.765 53.050 -0.025 0.000 0.890 121 N CB 0.673 39.147 38.487 -0.021 0.000 1.070 121 N HN 0.052 nan 8.380 nan 0.000 0.454 122 D N 0.225 120.606 120.400 -0.031 0.000 3.060 122 D HA 0.175 4.815 4.640 0.001 0.000 0.326 122 D C -1.973 174.304 176.300 -0.039 0.000 1.253 122 D CA -1.461 52.520 54.000 -0.032 0.000 0.737 122 D CB 0.812 41.595 40.800 -0.027 0.000 1.260 122 D HN -0.056 nan 8.370 nan 0.000 0.542 123 P HA -0.070 nan 4.420 nan 0.000 0.222 123 P C 0.529 177.777 177.300 -0.086 0.000 1.147 123 P CA 0.712 63.775 63.100 -0.061 0.000 0.790 123 P CB 0.533 32.195 31.700 -0.064 0.000 0.780 124 D N -0.403 119.951 120.400 -0.077 0.000 2.347 124 D HA -0.028 4.613 4.640 0.001 0.000 0.215 124 D C 0.932 177.198 176.300 -0.057 0.000 0.976 124 D CA 0.510 54.456 54.000 -0.089 0.000 0.884 124 D CB -0.430 40.334 40.800 -0.060 0.000 0.915 124 D HN 0.120 nan 8.370 nan 0.000 0.526 125 S N 0.166 115.845 115.700 -0.034 0.000 2.558 125 S HA -0.002 4.469 4.470 0.001 0.000 0.291 125 S C 1.047 175.657 174.600 0.017 0.000 1.306 125 S CA -0.157 58.038 58.200 -0.010 0.000 1.056 125 S CB 0.595 63.789 63.200 -0.009 0.000 0.836 125 S HN 0.056 nan 8.310 nan 0.000 0.504 126 R N 1.822 122.340 120.500 0.029 0.000 2.388 126 R HA 0.181 4.522 4.340 0.001 0.000 0.247 126 R C 0.737 177.066 176.300 0.049 0.000 0.931 126 R CA 0.087 56.222 56.100 0.059 0.000 1.082 126 R CB 0.121 30.453 30.300 0.054 0.000 1.135 126 R HN 0.670 nan 8.270 nan 0.000 0.525 127 R N 0.037 120.552 120.500 0.026 0.000 2.734 127 R HA 0.288 4.629 4.340 0.001 0.000 0.395 127 R C -0.701 175.589 176.300 -0.017 0.000 1.096 127 R CA -0.300 55.804 56.100 0.005 0.000 1.071 127 R CB 0.036 30.331 30.300 -0.008 0.000 1.348 127 R HN 0.019 nan 8.270 nan 0.000 0.600 128 I N 2.319 122.899 120.570 0.018 0.000 2.256 128 I HA 0.303 4.473 4.170 0.001 0.000 0.294 128 I C -0.318 175.806 176.117 0.013 0.000 1.127 128 I CA -0.202 61.119 61.300 0.036 0.000 1.247 128 I CB 0.272 38.337 38.000 0.108 0.000 1.460 128 I HN 0.289 nan 8.210 nan 0.000 0.511 129 I N 5.562 126.047 120.570 -0.141 0.000 2.647 129 I HA 0.450 4.621 4.170 0.001 0.000 0.295 129 I C -0.664 175.144 176.117 -0.515 0.000 1.078 129 I CA -0.926 60.145 61.300 -0.382 0.000 1.048 129 I CB 2.824 40.566 38.000 -0.431 0.000 1.239 129 I HN 0.028 nan 8.210 nan 0.000 0.421 130 V N 3.922 123.311 119.914 -0.875 0.000 2.448 130 V HA 0.443 4.563 4.120 0.001 0.000 0.295 130 V C -0.235 175.376 176.094 -0.805 0.000 1.025 130 V CA -0.474 61.284 62.300 -0.904 0.000 0.859 130 V CB 1.807 32.785 31.823 -1.408 0.000 0.988 130 V HN 0.756 nan 8.190 nan 0.000 0.431 131 S N 2.942 118.432 115.700 -0.350 0.000 2.482 131 S HA 0.719 5.190 4.470 0.001 0.000 0.303 131 S C 0.668 175.535 174.600 0.445 0.000 1.091 131 S CA 0.190 58.431 58.200 0.068 0.000 1.057 131 S CB 1.864 65.191 63.200 0.211 0.000 1.031 131 S HN 0.979 nan 8.310 nan 0.000 0.485 132 A N 4.293 127.446 122.820 0.555 0.000 2.308 132 A HA 0.241 4.561 4.320 0.001 0.000 0.217 132 A C 0.524 178.308 177.584 0.332 0.000 1.216 132 A CA -0.414 51.909 52.037 0.476 0.000 0.864 132 A CB -0.013 19.237 19.000 0.417 0.000 0.902 132 A HN 0.859 nan 8.150 nan 0.000 0.499 133 W N 2.287 123.787 121.300 0.334 0.000 1.912 133 W HA 0.243 4.904 4.660 0.001 0.000 0.399 133 W C -0.570 176.068 176.519 0.199 0.000 0.800 133 W CA -0.655 56.817 57.345 0.211 0.000 1.593 133 W CB 0.049 29.647 29.460 0.231 0.000 1.769 133 W HN 0.220 nan 8.180 nan 0.000 0.281 134 N N 2.995 121.509 118.700 -0.310 0.000 2.521 134 N HA 0.034 4.775 4.740 0.001 0.000 0.236 134 N C 0.870 176.079 175.510 -0.501 0.000 1.067 134 N CA 0.047 52.717 53.050 -0.634 0.000 0.939 134 N CB 1.125 38.858 38.487 -1.257 0.000 1.201 134 N HN 0.095 nan 8.380 nan 0.000 0.511 135 V N 3.076 122.832 119.914 -0.262 0.000 2.392 135 V HA -0.188 3.933 4.120 0.001 0.000 0.249 135 V C 2.283 178.245 176.094 -0.220 0.000 1.059 135 V CA 2.281 64.446 62.300 -0.224 0.000 1.051 135 V CB -0.867 30.971 31.823 0.025 0.000 0.658 135 V HN 0.728 nan 8.190 nan 0.000 0.455 136 G N -0.784 107.894 108.800 -0.202 0.000 2.470 136 G HA2 -0.160 3.801 3.960 0.001 0.000 0.220 136 G HA3 -0.160 3.801 3.960 0.001 0.000 0.220 136 G C 1.361 176.130 174.900 -0.218 0.000 1.121 136 G CA 0.532 45.523 45.100 -0.180 0.000 0.766 136 G HN 0.566 nan 8.290 nan 0.000 0.553 137 E N -0.251 119.765 120.200 -0.308 0.000 2.476 137 E HA 0.182 4.533 4.350 0.001 0.000 0.199 137 E C 2.366 178.787 176.600 -0.299 0.000 1.021 137 E CA -0.307 55.912 56.400 -0.300 0.000 0.907 137 E CB 0.257 29.732 29.700 -0.375 0.000 0.974 137 E HN 0.394 nan 8.360 nan 0.000 0.489 138 L N 1.314 122.329 121.223 -0.348 0.000 2.042 138 L HA -0.227 4.114 4.340 0.001 0.000 0.210 138 L C 1.802 178.537 176.870 -0.225 0.000 1.076 138 L CA 1.335 55.957 54.840 -0.364 0.000 0.749 138 L CB -0.379 41.419 42.059 -0.435 0.000 0.893 138 L HN -0.022 nan 8.230 nan 0.000 0.432 139 D N 0.053 120.356 120.400 -0.162 0.000 2.218 139 D HA -0.146 4.494 4.640 0.001 0.000 0.204 139 D C 2.102 178.354 176.300 -0.080 0.000 0.976 139 D CA 1.133 55.075 54.000 -0.097 0.000 0.853 139 D CB -0.048 40.711 40.800 -0.068 0.000 0.939 139 D HN 0.248 nan 8.370 nan 0.000 0.481 140 K N -0.599 119.739 120.400 -0.102 0.000 2.418 140 K HA 0.143 4.463 4.320 0.001 0.000 0.195 140 K C 0.768 177.321 176.600 -0.077 0.000 1.035 140 K CA 0.089 56.330 56.287 -0.077 0.000 1.003 140 K CB 0.238 32.687 32.500 -0.085 0.000 0.793 140 K HN 0.126 nan 8.250 nan 0.000 0.494 141 M N 0.079 119.606 119.600 -0.123 0.000 2.243 141 M HA 0.074 4.555 4.480 0.001 0.000 0.341 141 M C 1.308 177.570 176.300 -0.064 0.000 1.130 141 M CA -0.210 55.015 55.300 -0.126 0.000 1.162 141 M CB 1.199 33.668 32.600 -0.219 0.000 1.497 141 M HN 0.107 nan 8.290 nan 0.000 0.456 142 A N 3.347 126.164 122.820 -0.006 0.000 1.933 142 A HA 0.028 4.348 4.320 0.001 0.000 0.218 142 A C 0.386 177.885 177.584 -0.142 0.000 1.175 142 A CA 1.322 53.407 52.037 0.080 0.000 0.628 142 A CB -0.308 18.856 19.000 0.273 0.000 0.814 142 A HN 0.650 nan 8.150 nan 0.000 0.444 143 L N -5.946 115.102 121.223 -0.293 0.000 2.622 143 L HA 0.825 5.165 4.340 0.001 0.000 0.258 143 L C -0.286 176.430 176.870 -0.257 0.000 0.996 143 L CA -1.459 53.151 54.840 -0.383 0.000 0.858 143 L CB 0.408 41.994 42.059 -0.788 0.000 1.449 143 L HN 0.207 nan 8.230 nan 0.000 0.411 144 A N 1.767 124.480 122.820 -0.178 0.000 2.445 144 A HA 0.676 4.997 4.320 0.001 0.000 0.242 144 A C -2.173 175.366 177.584 -0.074 0.000 1.075 144 A CA -0.802 51.134 52.037 -0.168 0.000 0.777 144 A CB -0.775 18.203 19.000 -0.035 0.000 1.013 144 A HN 0.714 nan 8.150 nan 0.000 0.493 145 P HA 0.102 nan 4.420 nan 0.000 0.271 145 P C 0.901 178.385 177.300 0.307 0.000 1.220 145 P CA -0.221 62.789 63.100 -0.150 0.000 0.768 145 P CB 0.549 32.046 31.700 -0.338 0.000 0.848 146 C N 2.220 121.773 119.300 0.420 0.000 2.486 146 C HA 0.013 4.474 4.460 0.001 0.000 0.279 146 C C 1.362 176.669 174.990 0.529 0.000 1.302 146 C CA 0.282 59.579 59.018 0.465 0.000 1.720 146 C CB -2.272 25.757 27.740 0.481 0.000 2.030 146 C HN 0.671 nan 8.230 nan 0.000 0.490 147 H N -0.204 119.254 119.070 0.646 0.000 2.872 147 H HA 0.710 5.266 4.556 0.001 0.000 0.273 147 H C 0.702 176.464 175.328 0.724 0.000 1.205 147 H CA -0.054 56.345 56.048 0.586 0.000 1.342 147 H CB 0.486 30.588 29.762 0.566 0.000 1.469 147 H HN 0.320 nan 8.280 nan 0.000 0.487 148 A N 3.603 126.802 122.820 0.631 0.000 2.063 148 A HA 0.230 4.551 4.320 0.001 0.000 0.211 148 A C -0.067 177.944 177.584 0.712 0.000 1.177 148 A CA 0.205 52.631 52.037 0.647 0.000 0.759 148 A CB 0.148 19.470 19.000 0.536 0.000 0.857 148 A HN 0.621 nan 8.150 nan 0.000 0.468 149 F N -0.224 120.010 119.950 0.473 0.000 2.639 149 F HA 0.498 5.025 4.527 0.001 0.000 0.320 149 F C -1.771 174.232 175.800 0.338 0.000 1.128 149 F CA -1.646 56.539 58.000 0.307 0.000 1.037 149 F CB 1.135 40.227 39.000 0.153 0.000 1.288 149 F HN 0.204 nan 8.300 nan 0.000 0.463 150 F N 3.343 123.157 119.950 -0.228 0.000 2.631 150 F HA 0.711 5.239 4.527 0.001 0.000 0.308 150 F C -1.598 173.963 175.800 -0.398 0.000 1.097 150 F CA -0.825 57.042 58.000 -0.223 0.000 0.952 150 F CB 1.916 40.800 39.000 -0.194 0.000 1.307 150 F HN 0.629 nan 8.300 nan 0.000 0.450 151 Q N 2.235 121.919 119.800 -0.194 0.000 2.372 151 Q HA 0.586 4.927 4.340 0.001 0.000 0.273 151 Q C -2.192 173.651 176.000 -0.261 0.000 1.078 151 Q CA -0.674 55.010 55.803 -0.200 0.000 0.806 151 Q CB 2.380 31.101 28.738 -0.029 0.000 1.332 151 Q HN 0.738 nan 8.270 nan 0.000 0.435 152 F N 1.869 121.875 119.950 0.093 0.000 2.483 152 F HA 0.593 5.121 4.527 0.001 0.000 0.329 152 F C -0.707 175.207 175.800 0.189 0.000 1.064 152 F CA -0.570 57.517 58.000 0.144 0.000 0.986 152 F CB 1.431 40.489 39.000 0.097 0.000 1.218 152 F HN 0.530 nan 8.300 nan 0.000 0.484 153 Y N 0.476 120.916 120.300 0.233 0.000 2.482 153 Y HA 0.670 5.221 4.550 0.001 0.000 0.334 153 Y C -2.046 173.922 175.900 0.113 0.000 1.091 153 Y CA -1.003 57.172 58.100 0.126 0.000 1.027 153 Y CB 1.583 40.090 38.460 0.079 0.000 1.306 153 Y HN 0.348 nan 8.280 nan 0.000 0.446 154 V N 4.910 124.644 119.914 -0.300 0.000 2.487 154 V HA 0.965 5.086 4.120 0.001 0.000 0.298 154 V C -0.713 175.123 176.094 -0.430 0.000 1.028 154 V CA -0.156 62.012 62.300 -0.220 0.000 0.860 154 V CB 1.187 32.938 31.823 -0.120 0.000 0.991 154 V HN 0.960 nan 8.190 nan 0.000 0.427 155 A N 2.746 125.450 122.820 -0.193 0.000 2.547 155 A HA 0.713 5.033 4.320 0.001 0.000 0.297 155 A C -0.417 177.162 177.584 -0.008 0.000 1.056 155 A CA -0.482 51.484 52.037 -0.118 0.000 0.688 155 A CB 1.232 20.192 19.000 -0.066 0.000 1.282 155 A HN 0.836 nan 8.150 nan 0.000 0.400 156 D N 0.955 121.349 120.400 -0.010 0.000 2.708 156 D HA -0.194 4.447 4.640 0.001 0.000 0.236 156 D C 1.118 177.425 176.300 0.012 0.000 1.146 156 D CA 2.742 56.748 54.000 0.009 0.000 0.662 156 D CB -1.331 39.486 40.800 0.029 0.000 1.059 156 D HN 2.238 nan 8.370 nan 0.000 0.428 157 G N -0.526 108.274 108.800 -0.001 0.000 2.155 157 G HA2 -0.368 3.593 3.960 0.001 0.000 0.257 157 G HA3 -0.368 3.593 3.960 0.001 0.000 0.257 157 G C 0.211 175.121 174.900 0.015 0.000 0.983 157 G CA 0.882 45.984 45.100 0.004 0.000 0.676 157 G HN 0.496 nan 8.290 nan 0.000 0.528 158 K N -0.546 119.871 120.400 0.028 0.000 2.324 158 K HA 0.645 4.965 4.320 0.001 0.000 0.253 158 K C -0.725 175.923 176.600 0.080 0.000 0.932 158 K CA -1.075 55.243 56.287 0.052 0.000 0.799 158 K CB 2.248 34.790 32.500 0.071 0.000 1.154 158 K HN 0.085 nan 8.250 nan 0.000 0.425 159 L N 2.030 123.306 121.223 0.088 0.000 2.265 159 L HA 0.348 4.688 4.340 0.001 0.000 0.288 159 L C -0.790 176.207 176.870 0.212 0.000 1.058 159 L CA 0.469 55.397 54.840 0.146 0.000 0.809 159 L CB 1.263 43.391 42.059 0.115 0.000 1.179 159 L HN 0.521 nan 8.230 nan 0.000 0.429 160 S N 3.394 119.271 115.700 0.296 0.000 2.648 160 S HA 0.726 5.197 4.470 0.001 0.000 0.305 160 S C -1.267 173.518 174.600 0.308 0.000 1.094 160 S CA -0.607 57.760 58.200 0.278 0.000 0.983 160 S CB 1.692 65.031 63.200 0.231 0.000 1.101 160 S HN 0.831 nan 8.310 nan 0.000 0.514 161 C N 1.739 121.171 119.300 0.220 0.000 2.782 161 C HA 0.660 5.121 4.460 0.001 0.000 0.328 161 C C -1.252 173.773 174.990 0.057 0.000 1.145 161 C CA -0.336 58.718 59.018 0.059 0.000 1.358 161 C CB 1.045 28.827 27.740 0.070 0.000 1.841 161 C HN 0.973 nan 8.230 nan 0.000 0.477 162 Q N 3.624 123.387 119.800 -0.062 0.000 2.333 162 Q HA 0.712 5.052 4.340 0.001 0.000 0.267 162 Q C -1.558 174.407 176.000 -0.059 0.000 1.012 162 Q CA -0.635 55.093 55.803 -0.124 0.000 0.824 162 Q CB 1.763 30.431 28.738 -0.117 0.000 1.290 162 Q HN 0.793 nan 8.270 nan 0.000 0.449 163 L N 4.269 125.404 121.223 -0.146 0.000 2.317 163 L HA 0.439 4.780 4.340 0.001 0.000 0.281 163 L C -1.853 174.919 176.870 -0.162 0.000 1.024 163 L CA -0.444 54.329 54.840 -0.111 0.000 0.810 163 L CB 1.266 43.188 42.059 -0.228 0.000 1.240 163 L HN 0.698 nan 8.230 nan 0.000 0.427 164 Y N 4.128 124.394 120.300 -0.056 0.000 2.385 164 Y HA 0.420 4.971 4.550 0.001 0.000 0.341 164 Y C -0.303 175.571 175.900 -0.044 0.000 0.965 164 Y CA -0.085 57.937 58.100 -0.129 0.000 1.180 164 Y CB 0.856 39.280 38.460 -0.060 0.000 1.139 164 Y HN 0.719 nan 8.280 nan 0.000 0.502 165 Q N 6.738 126.209 119.800 -0.548 0.000 2.400 165 Q HA 0.237 4.578 4.340 0.001 0.000 0.255 165 Q C 0.951 176.794 176.000 -0.261 0.000 1.008 165 Q CA -0.651 55.061 55.803 -0.151 0.000 0.841 165 Q CB 0.760 29.526 28.738 0.047 0.000 1.220 165 Q HN 0.962 nan 8.270 nan 0.000 0.474 166 R N 1.373 121.906 120.500 0.054 0.000 2.152 166 R HA 0.020 4.360 4.340 0.001 0.000 0.232 166 R C 0.257 176.662 176.300 0.175 0.000 1.117 166 R CA 0.933 57.115 56.100 0.137 0.000 0.981 166 R CB 0.218 30.640 30.300 0.203 0.000 0.870 166 R HN 0.299 nan 8.270 nan 0.000 0.451 167 S N -0.671 115.170 115.700 0.234 0.000 2.572 167 S HA 0.427 4.898 4.470 0.001 0.000 0.274 167 S C -1.711 173.075 174.600 0.309 0.000 1.150 167 S CA -0.803 57.588 58.200 0.319 0.000 0.944 167 S CB 1.880 65.300 63.200 0.367 0.000 1.071 167 S HN 0.367 nan 8.310 nan 0.000 0.479 168 C N 4.705 124.108 119.300 0.172 0.000 2.432 168 C HA 0.577 5.038 4.460 0.001 0.000 0.334 168 C C -0.918 173.830 174.990 -0.403 0.000 1.155 168 C CA -0.635 58.429 59.018 0.077 0.000 1.335 168 C CB 0.653 28.564 27.740 0.286 0.000 1.964 168 C HN 0.951 nan 8.230 nan 0.000 0.444 169 D N 4.506 124.869 120.400 -0.062 0.000 2.374 169 D HA 0.147 4.787 4.640 0.001 0.000 0.240 169 D C 1.134 177.488 176.300 0.090 0.000 1.229 169 D CA 0.153 54.206 54.000 0.090 0.000 0.895 169 D CB 1.308 42.380 40.800 0.452 0.000 1.046 169 D HN 0.474 nan 8.370 nan 0.000 0.498 170 V N 4.612 124.529 119.914 0.005 0.000 2.332 170 V HA -0.224 3.896 4.120 0.001 0.000 0.248 170 V C 1.978 178.138 176.094 0.110 0.000 1.055 170 V CA 1.462 63.751 62.300 -0.018 0.000 1.038 170 V CB -0.688 31.059 31.823 -0.127 0.000 0.651 170 V HN 0.558 nan 8.190 nan 0.000 0.450 171 F N -0.338 119.684 119.950 0.120 0.000 2.118 171 F HA -0.034 4.493 4.527 0.001 0.000 0.293 171 F C 2.018 177.818 175.800 -0.000 0.000 1.102 171 F CA 1.696 59.752 58.000 0.093 0.000 1.247 171 F CB 0.002 39.044 39.000 0.070 0.000 1.017 171 F HN -0.036 nan 8.300 nan 0.000 0.475 172 L N -0.990 120.335 121.223 0.170 0.000 2.249 172 L HA 0.120 4.461 4.340 0.001 0.000 0.207 172 L C 2.482 179.340 176.870 -0.020 0.000 1.090 172 L CA 1.029 55.891 54.840 0.036 0.000 0.802 172 L CB -0.859 41.342 42.059 0.237 0.000 0.947 172 L HN 0.318 nan 8.230 nan 0.000 0.453 173 G N -0.542 108.310 108.800 0.087 0.000 2.486 173 G HA2 -0.136 3.825 3.960 0.001 0.000 0.210 173 G HA3 -0.136 3.825 3.960 0.001 0.000 0.210 173 G C 1.415 176.330 174.900 0.025 0.000 1.168 173 G CA 0.002 45.187 45.100 0.141 0.000 0.820 173 G HN 0.099 nan 8.290 nan 0.000 0.544 174 L N 1.913 123.112 121.223 -0.040 0.000 2.042 174 L HA 0.053 4.394 4.340 0.001 0.000 0.210 174 L C -0.092 176.624 176.870 -0.257 0.000 1.076 174 L CA 1.901 56.666 54.840 -0.126 0.000 0.749 174 L CB -1.008 40.955 42.059 -0.160 0.000 0.893 174 L HN 0.082 nan 8.230 nan 0.000 0.432 175 P HA -0.194 nan 4.420 nan 0.000 0.216 175 P C 1.607 178.679 177.300 -0.380 0.000 1.150 175 P CA 1.787 64.515 63.100 -0.621 0.000 0.843 175 P CB -0.167 30.994 31.700 -0.899 0.000 0.787 176 F N -0.825 119.025 119.950 -0.167 0.000 2.234 176 F HA -0.094 4.433 4.527 0.001 0.000 0.296 176 F C 2.031 177.779 175.800 -0.087 0.000 1.089 176 F CA 0.666 58.600 58.000 -0.110 0.000 1.343 176 F CB -0.890 38.078 39.000 -0.054 0.000 1.040 176 F HN -0.081 nan 8.300 nan 0.000 0.498 177 N N 1.078 119.857 118.700 0.131 0.000 2.120 177 N HA -0.173 4.567 4.740 0.001 0.000 0.188 177 N C 1.741 177.312 175.510 0.101 0.000 1.024 177 N CA 1.363 54.498 53.050 0.141 0.000 0.852 177 N CB -0.223 38.404 38.487 0.234 0.000 1.003 177 N HN 0.185 nan 8.380 nan 0.000 0.424 178 I N 0.943 121.490 120.570 -0.038 0.000 2.179 178 I HA -0.255 3.915 4.170 0.001 0.000 0.242 178 I C 2.450 178.358 176.117 -0.348 0.000 1.088 178 I CA 0.991 62.190 61.300 -0.167 0.000 1.357 178 I CB -0.365 37.411 38.000 -0.374 0.000 1.051 178 I HN 0.183 nan 8.210 nan 0.000 0.409 179 A N 0.080 122.745 122.820 -0.257 0.000 1.933 179 A HA -0.176 4.144 4.320 0.001 0.000 0.218 179 A C 2.477 179.992 177.584 -0.115 0.000 1.175 179 A CA 2.089 54.006 52.037 -0.200 0.000 0.628 179 A CB -0.684 18.327 19.000 0.018 0.000 0.814 179 A HN 0.403 nan 8.150 nan 0.000 0.444 180 S N -1.117 114.505 115.700 -0.130 0.000 2.348 180 S HA -0.172 4.299 4.470 0.001 0.000 0.221 180 S C 1.836 176.224 174.600 -0.353 0.000 1.033 180 S CA 1.699 59.773 58.200 -0.210 0.000 1.010 180 S CB -0.621 62.450 63.200 -0.216 0.000 0.891 180 S HN 0.672 nan 8.310 nan 0.000 0.442 181 Y N 1.652 121.722 120.300 -0.384 0.000 2.314 181 Y HA 0.026 4.577 4.550 0.001 0.000 0.293 181 Y C 2.642 178.203 175.900 -0.565 0.000 1.129 181 Y CA 0.535 58.302 58.100 -0.555 0.000 1.201 181 Y CB -0.674 37.267 38.460 -0.864 0.000 0.999 181 Y HN 0.262 nan 8.280 nan 0.000 0.541 182 A N -0.118 122.397 122.820 -0.508 0.000 1.908 182 A HA -0.208 4.112 4.320 0.001 0.000 0.218 182 A C 2.154 179.808 177.584 0.118 0.000 1.181 182 A CA 1.721 53.606 52.037 -0.253 0.000 0.627 182 A CB -1.049 17.621 19.000 -0.550 0.000 0.818 182 A HN 0.420 nan 8.150 nan 0.000 0.445 183 L N -0.772 120.511 121.223 0.100 0.000 2.046 183 L HA -0.124 4.216 4.340 0.001 0.000 0.208 183 L C 2.247 179.101 176.870 -0.026 0.000 1.077 183 L CA 2.074 56.933 54.840 0.033 0.000 0.747 183 L CB -0.701 41.231 42.059 -0.211 0.000 0.896 183 L HN 0.358 nan 8.230 nan 0.000 0.432 184 L N -1.254 119.920 121.223 -0.081 0.000 2.042 184 L HA -0.161 4.180 4.340 0.001 0.000 0.210 184 L C 2.383 179.299 176.870 0.076 0.000 1.076 184 L CA 1.762 56.581 54.840 -0.035 0.000 0.749 184 L CB -0.659 41.362 42.059 -0.063 0.000 0.893 184 L HN 0.124 nan 8.230 nan 0.000 0.432 185 V N -0.590 119.404 119.914 0.132 0.000 2.343 185 V HA -0.326 3.795 4.120 0.001 0.000 0.247 185 V C 2.553 178.702 176.094 0.093 0.000 1.051 185 V CA 1.958 64.369 62.300 0.184 0.000 1.036 185 V CB -0.963 30.972 31.823 0.185 0.000 0.654 185 V HN 0.566 nan 8.190 nan 0.000 0.451 186 H N -0.696 118.418 119.070 0.074 0.000 2.352 186 H HA -0.150 4.406 4.556 0.001 0.000 0.299 186 H C 2.385 177.731 175.328 0.030 0.000 1.097 186 H CA 2.173 58.264 56.048 0.072 0.000 1.311 186 H CB -0.075 29.744 29.762 0.094 0.000 1.377 186 H HN 0.386 nan 8.280 nan 0.000 0.504 187 M N -0.451 119.187 119.600 0.065 0.000 2.099 187 M HA -0.166 4.315 4.480 0.001 0.000 0.262 187 M C 2.510 178.801 176.300 -0.015 0.000 1.067 187 M CA 1.313 56.544 55.300 -0.114 0.000 1.124 187 M CB -0.083 32.252 32.600 -0.441 0.000 1.353 187 M HN 0.131 nan 8.290 nan 0.000 0.410 188 M N 0.055 119.634 119.600 -0.034 0.000 2.117 188 M HA -0.112 4.368 4.480 0.001 0.000 0.262 188 M C 2.504 178.779 176.300 -0.041 0.000 1.065 188 M CA 1.801 57.056 55.300 -0.076 0.000 1.114 188 M CB -1.355 31.140 32.600 -0.176 0.000 1.361 188 M HN 0.377 nan 8.290 nan 0.000 0.408 189 A N -0.221 122.596 122.820 -0.005 0.000 1.898 189 A HA -0.224 4.097 4.320 0.001 0.000 0.216 189 A C 2.140 179.739 177.584 0.024 0.000 1.181 189 A CA 1.861 53.899 52.037 0.001 0.000 0.620 189 A CB -0.846 18.146 19.000 -0.013 0.000 0.819 189 A HN 0.612 nan 8.150 nan 0.000 0.442 190 Q N -0.996 118.842 119.800 0.065 0.000 2.061 190 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 190 Q C 2.077 178.119 176.000 0.069 0.000 0.984 190 Q CA 1.769 57.626 55.803 0.091 0.000 0.846 190 Q CB -0.160 28.677 28.738 0.165 0.000 0.902 190 Q HN 0.609 nan 8.270 nan 0.000 0.421 191 Q N -0.708 119.136 119.800 0.073 0.000 2.224 191 Q HA -0.088 4.252 4.340 0.001 0.000 0.203 191 Q C 1.713 177.713 176.000 -0.000 0.000 0.970 191 Q CA 0.952 56.778 55.803 0.039 0.000 0.865 191 Q CB 0.008 28.767 28.738 0.036 0.000 0.922 191 Q HN 0.459 nan 8.270 nan 0.000 0.445 192 C N 1.048 120.340 119.300 -0.013 0.000 2.780 192 C HA 0.101 4.561 4.460 0.001 0.000 0.287 192 C C 0.045 175.028 174.990 -0.012 0.000 1.288 192 C CA -0.675 58.328 59.018 -0.025 0.000 1.713 192 C CB -0.663 27.047 27.740 -0.049 0.000 1.955 192 C HN 0.463 nan 8.230 nan 0.000 0.613 193 D N 1.001 121.402 120.400 0.001 0.000 2.708 193 D HA -0.156 4.485 4.640 0.001 0.000 0.236 193 D C -0.239 176.064 176.300 0.004 0.000 1.146 193 D CA 0.853 54.856 54.000 0.005 0.000 0.662 193 D CB -1.053 39.748 40.800 0.001 0.000 1.059 193 D HN 0.479 nan 8.370 nan 0.000 0.428 194 L N -0.092 121.134 121.223 0.004 0.000 2.322 194 L HA 0.363 4.703 4.340 0.001 0.000 0.269 194 L C 1.068 177.944 176.870 0.010 0.000 1.012 194 L CA -0.955 53.889 54.840 0.005 0.000 0.815 194 L CB 1.466 43.526 42.059 0.001 0.000 1.295 194 L HN -0.220 nan 8.230 nan 0.000 0.438 195 E N 0.772 120.979 120.200 0.012 0.000 2.314 195 E HA 0.290 4.640 4.350 0.001 0.000 0.262 195 E C -0.703 175.893 176.600 -0.005 0.000 1.093 195 E CA -0.495 55.911 56.400 0.010 0.000 0.908 195 E CB 1.885 31.598 29.700 0.022 0.000 1.091 195 E HN 0.326 nan 8.360 nan 0.000 0.425 196 V N -0.989 118.900 119.914 -0.042 0.000 2.546 196 V HA 0.671 4.792 4.120 0.001 0.000 0.284 196 V C 0.624 176.726 176.094 0.013 0.000 1.050 196 V CA 0.016 62.271 62.300 -0.075 0.000 0.981 196 V CB 0.962 32.609 31.823 -0.294 0.000 0.990 196 V HN 0.666 nan 8.190 nan 0.000 0.474 197 G N 3.249 112.087 108.800 0.062 0.000 3.434 197 G HA2 0.361 4.322 3.960 0.001 0.000 0.192 197 G HA3 0.361 4.322 3.960 0.001 0.000 0.192 197 G C -0.574 174.398 174.900 0.119 0.000 1.704 197 G CA -0.344 44.816 45.100 0.100 0.000 0.936 197 G HN 0.722 nan 8.290 nan 0.000 0.623 198 D N -0.297 120.187 120.400 0.139 0.000 2.185 198 D HA 0.418 5.059 4.640 0.001 0.000 0.247 198 D C -1.384 175.058 176.300 0.236 0.000 1.027 198 D CA -0.289 53.801 54.000 0.150 0.000 0.861 198 D CB 2.333 43.172 40.800 0.065 0.000 1.202 198 D HN 0.037 nan 8.370 nan 0.000 0.453 199 F N 2.181 122.218 119.950 0.144 0.000 2.385 199 F HA 0.334 4.862 4.527 0.001 0.000 0.360 199 F C -0.871 175.054 175.800 0.210 0.000 1.122 199 F CA -0.818 57.282 58.000 0.167 0.000 1.090 199 F CB 0.808 39.917 39.000 0.180 0.000 1.150 199 F HN -0.036 nan 8.300 nan 0.000 0.472 200 V N 7.241 126.856 119.914 -0.498 0.000 2.370 200 V HA 0.126 4.247 4.120 0.001 0.000 0.283 200 V C -0.946 174.705 176.094 -0.739 0.000 1.023 200 V CA -0.734 61.291 62.300 -0.459 0.000 0.857 200 V CB 0.967 32.624 31.823 -0.277 0.000 0.985 200 V HN 0.826 nan 8.190 nan 0.000 0.443 201 W N 4.788 125.691 121.300 -0.662 0.000 2.391 201 W HA 0.628 5.289 4.660 0.001 0.000 0.311 201 W C -0.123 176.249 176.519 -0.246 0.000 1.087 201 W CA -0.097 56.973 57.345 -0.459 0.000 1.209 201 W CB 1.519 30.901 29.460 -0.130 0.000 1.273 201 W HN 0.523 nan 8.180 nan 0.000 0.482 202 T N 5.074 118.999 114.554 -1.048 0.000 2.812 202 T HA 0.599 4.949 4.350 0.001 0.000 0.282 202 T C -0.081 173.613 174.700 -1.677 0.000 0.990 202 T CA -0.490 60.989 62.100 -1.034 0.000 0.960 202 T CB 1.340 69.876 68.868 -0.553 0.000 0.948 202 T HN 0.584 nan 8.240 nan 0.000 0.438 203 G N 0.983 108.887 108.800 -1.494 0.000 2.420 203 G HA2 0.616 4.576 3.960 0.001 0.000 0.331 203 G HA3 0.616 4.576 3.960 0.001 0.000 0.331 203 G C 0.487 174.965 174.900 -0.704 0.000 1.168 203 G CA -0.563 43.867 45.100 -1.116 0.000 0.936 203 G HN 0.803 nan 8.290 nan 0.000 0.479 204 G N -0.107 108.369 108.800 -0.540 0.000 2.964 204 G HA2 0.171 4.132 3.960 0.001 0.000 0.191 204 G HA3 0.171 4.132 3.960 0.001 0.000 0.191 204 G C -0.063 174.905 174.900 0.114 0.000 1.978 204 G CA 0.022 44.975 45.100 -0.246 0.000 0.861 204 G HN 0.570 nan 8.290 nan 0.000 0.584 205 D N 1.456 122.071 120.400 0.358 0.000 2.359 205 D HA 0.266 4.906 4.640 0.001 0.000 0.250 205 D C -0.572 175.926 176.300 0.330 0.000 1.264 205 D CA 0.231 54.468 54.000 0.396 0.000 0.911 205 D CB 0.044 41.046 40.800 0.337 0.000 1.056 205 D HN -0.025 nan 8.370 nan 0.000 0.499 206 T N 5.723 120.417 114.554 0.233 0.000 2.772 206 T HA 0.317 4.668 4.350 0.001 0.000 0.288 206 T C -0.238 174.485 174.700 0.038 0.000 0.994 206 T CA -0.738 61.413 62.100 0.086 0.000 0.951 206 T CB 0.783 69.734 68.868 0.139 0.000 0.933 206 T HN 0.431 nan 8.240 nan 0.000 0.447 207 H N 1.873 120.957 119.070 0.023 0.000 2.961 207 H HA 0.614 5.170 4.556 0.001 0.000 0.371 207 H C -1.698 173.586 175.328 -0.073 0.000 1.190 207 H CA -1.298 54.709 56.048 -0.068 0.000 1.138 207 H CB 1.243 30.910 29.762 -0.158 0.000 1.816 207 H HN 0.352 nan 8.280 nan 0.000 0.551 208 L N 2.552 123.792 121.223 0.029 0.000 2.313 208 L HA 0.278 4.619 4.340 0.001 0.000 0.283 208 L C -0.701 176.140 176.870 -0.048 0.000 1.013 208 L CA -0.979 53.889 54.840 0.048 0.000 0.816 208 L CB 1.105 43.178 42.059 0.024 0.000 1.236 208 L HN 0.503 nan 8.230 nan 0.000 0.419 209 Y N 1.589 121.884 120.300 -0.008 0.000 2.497 209 Y HA -0.062 4.488 4.550 0.001 0.000 0.334 209 Y C 1.741 177.543 175.900 -0.163 0.000 1.199 209 Y CA 0.487 58.475 58.100 -0.186 0.000 1.425 209 Y CB 1.110 39.235 38.460 -0.558 0.000 1.291 209 Y HN 0.631 nan 8.280 nan 0.000 0.562 210 S N 1.312 117.032 115.700 0.034 0.000 2.400 210 S HA -0.201 4.270 4.470 0.001 0.000 0.232 210 S C 1.381 175.991 174.600 0.018 0.000 1.025 210 S CA 1.502 59.712 58.200 0.017 0.000 0.993 210 S CB -0.330 62.883 63.200 0.021 0.000 0.808 210 S HN 0.791 nan 8.310 nan 0.000 0.478 211 N N 0.617 119.321 118.700 0.006 0.000 2.362 211 N HA -0.019 4.722 4.740 0.001 0.000 0.204 211 N C 0.177 175.762 175.510 0.125 0.000 1.166 211 N CA 0.271 53.339 53.050 0.030 0.000 0.831 211 N CB -0.717 37.783 38.487 0.021 0.000 1.008 211 N HN 0.561 nan 8.380 nan 0.000 0.472 212 H N -0.899 118.137 119.070 -0.056 0.000 2.784 212 H HA 0.297 4.853 4.556 0.001 0.000 0.273 212 H C 1.089 176.259 175.328 -0.264 0.000 1.112 212 H CA -0.506 55.400 56.048 -0.238 0.000 1.162 212 H CB 0.648 30.297 29.762 -0.189 0.000 1.586 212 H HN 0.037 nan 8.280 nan 0.000 0.548 213 M N 0.565 120.143 119.600 -0.038 0.000 2.132 213 M HA -0.120 4.361 4.480 0.001 0.000 0.263 213 M C 1.242 177.493 176.300 -0.081 0.000 1.065 213 M CA 1.197 56.434 55.300 -0.104 0.000 1.122 213 M CB -0.432 32.153 32.600 -0.025 0.000 1.365 213 M HN 0.277 nan 8.290 nan 0.000 0.411 214 D N 0.451 120.848 120.400 -0.004 0.000 2.123 214 D HA -0.180 4.460 4.640 0.001 0.000 0.196 214 D C 2.109 178.391 176.300 -0.031 0.000 0.992 214 D CA 1.322 55.343 54.000 0.035 0.000 0.833 214 D CB -0.270 40.535 40.800 0.009 0.000 0.954 214 D HN 0.371 nan 8.370 nan 0.000 0.455 215 Q N -0.253 119.439 119.800 -0.180 0.000 2.079 215 Q HA -0.030 4.311 4.340 0.001 0.000 0.200 215 Q C 2.247 178.164 176.000 -0.138 0.000 0.974 215 Q CA 1.318 56.961 55.803 -0.266 0.000 0.840 215 Q CB -0.388 27.865 28.738 -0.809 0.000 0.898 215 Q HN 0.182 nan 8.270 nan 0.000 0.430 216 T N -0.416 114.020 114.554 -0.197 0.000 2.737 216 T HA -0.149 4.201 4.350 0.001 0.000 0.265 216 T C 1.294 175.946 174.700 -0.080 0.000 1.038 216 T CA 1.580 63.629 62.100 -0.086 0.000 1.144 216 T CB -0.362 68.396 68.868 -0.185 0.000 0.866 216 T HN 0.433 nan 8.240 nan 0.000 0.434 217 H N 0.233 119.300 119.070 -0.004 0.000 2.352 217 H HA -0.024 4.533 4.556 0.001 0.000 0.299 217 H C 2.176 177.505 175.328 0.001 0.000 1.097 217 H CA 1.193 57.239 56.048 -0.004 0.000 1.311 217 H CB -0.192 29.564 29.762 -0.010 0.000 1.377 217 H HN 0.091 nan 8.280 nan 0.000 0.504 218 L N 0.882 122.173 121.223 0.112 0.000 2.017 218 L HA -0.205 4.136 4.340 0.001 0.000 0.208 218 L C 2.344 179.242 176.870 0.047 0.000 1.073 218 L CA 1.757 56.637 54.840 0.067 0.000 0.745 218 L CB -0.704 41.386 42.059 0.052 0.000 0.894 218 L HN 0.264 nan 8.230 nan 0.000 0.432 219 Q N -0.799 119.045 119.800 0.073 0.000 2.124 219 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 219 Q C 2.236 178.245 176.000 0.015 0.000 0.977 219 Q CA 1.873 57.711 55.803 0.058 0.000 0.850 219 Q CB -0.209 28.629 28.738 0.167 0.000 0.901 219 Q HN 0.613 nan 8.270 nan 0.000 0.429 220 L N 0.481 121.724 121.223 0.033 0.000 2.362 220 L HA -0.114 4.227 4.340 0.001 0.000 0.219 220 L C 2.313 179.188 176.870 0.008 0.000 1.134 220 L CA 1.026 55.877 54.840 0.019 0.000 0.807 220 L CB -0.278 41.802 42.059 0.034 0.000 0.927 220 L HN 0.280 nan 8.230 nan 0.000 0.447 221 S N -0.801 114.903 115.700 0.006 0.000 2.603 221 S HA 0.047 4.517 4.470 0.001 0.000 0.220 221 S C 0.865 175.438 174.600 -0.045 0.000 0.967 221 S CA -0.270 57.927 58.200 -0.005 0.000 0.920 221 S CB -0.022 63.184 63.200 0.010 0.000 0.773 221 S HN 0.314 nan 8.310 nan 0.000 0.529 222 R N 1.164 121.595 120.500 -0.115 0.000 2.532 222 R HA 0.466 4.807 4.340 0.001 0.000 0.295 222 R C -0.743 175.451 176.300 -0.176 0.000 0.968 222 R CA -0.670 55.268 56.100 -0.270 0.000 0.916 222 R CB 0.847 30.757 30.300 -0.650 0.000 1.124 222 R HN 0.219 nan 8.270 nan 0.000 0.463 223 E N 3.278 123.432 120.200 -0.077 0.000 2.229 223 E HA 0.209 4.559 4.350 0.001 0.000 0.283 223 E C -2.224 174.443 176.600 0.111 0.000 1.030 223 E CA -2.074 54.350 56.400 0.040 0.000 0.836 223 E CB 1.270 31.022 29.700 0.086 0.000 1.068 223 E HN 0.258 nan 8.360 nan 0.000 0.401 224 P HA -0.011 nan 4.420 nan 0.000 0.265 224 P C -0.033 177.341 177.300 0.123 0.000 1.187 224 P CA 0.337 63.500 63.100 0.104 0.000 0.766 224 P CB 0.647 32.396 31.700 0.082 0.000 0.820 225 R N 3.012 123.584 120.500 0.120 0.000 2.607 225 R HA 0.486 4.827 4.340 0.001 0.000 0.261 225 R C -2.202 174.142 176.300 0.073 0.000 1.051 225 R CA -1.955 54.188 56.100 0.073 0.000 1.110 225 R CB -0.650 29.662 30.300 0.021 0.000 1.158 225 R HN 0.327 nan 8.270 nan 0.000 0.543 226 P HA 0.020 nan 4.420 nan 0.000 0.265 226 P C -0.273 177.086 177.300 0.099 0.000 1.187 226 P CA 0.180 63.322 63.100 0.071 0.000 0.766 226 P CB 0.368 32.102 31.700 0.056 0.000 0.820 227 L N 4.791 126.077 121.223 0.106 0.000 2.461 227 L HA 0.205 4.546 4.340 0.001 0.000 0.272 227 L C -1.426 175.528 176.870 0.141 0.000 1.197 227 L CA -1.532 53.385 54.840 0.128 0.000 0.836 227 L CB -0.231 41.897 42.059 0.115 0.000 1.105 227 L HN 0.351 nan 8.230 nan 0.000 0.477 228 P HA 0.197 nan 4.420 nan 0.000 0.279 228 P C -1.354 176.017 177.300 0.119 0.000 1.282 228 P CA -0.642 62.545 63.100 0.146 0.000 0.788 228 P CB 0.883 32.668 31.700 0.141 0.000 1.139 229 K N 0.015 120.448 120.400 0.054 0.000 2.345 229 K HA 0.468 4.788 4.320 0.001 0.000 0.255 229 K C -1.066 175.476 176.600 -0.096 0.000 0.934 229 K CA -0.830 55.473 56.287 0.026 0.000 0.801 229 K CB 0.667 33.184 32.500 0.028 0.000 1.137 229 K HN 0.264 nan 8.250 nan 0.000 0.424 230 L N 5.529 126.644 121.223 -0.180 0.000 2.331 230 L HA 0.453 4.794 4.340 0.001 0.000 0.278 230 L C -1.098 175.654 176.870 -0.198 0.000 1.106 230 L CA -0.065 54.548 54.840 -0.378 0.000 0.824 230 L CB 0.518 42.161 42.059 -0.694 0.000 1.142 230 L HN 0.586 nan 8.230 nan 0.000 0.443 231 I N 6.807 127.280 120.570 -0.161 0.000 2.378 231 I HA 0.317 4.488 4.170 0.001 0.000 0.291 231 I C -0.111 175.956 176.117 -0.084 0.000 0.992 231 I CA -0.405 60.842 61.300 -0.090 0.000 1.154 231 I CB 1.436 39.391 38.000 -0.076 0.000 1.315 231 I HN 0.535 nan 8.210 nan 0.000 0.448 232 I N 6.542 127.082 120.570 -0.050 0.000 2.297 232 I HA 0.224 4.395 4.170 0.001 0.000 0.291 232 I C 1.202 177.260 176.117 -0.098 0.000 1.033 232 I CA -0.402 60.848 61.300 -0.084 0.000 1.253 232 I CB 0.913 38.925 38.000 0.019 0.000 1.396 232 I HN 0.511 nan 8.210 nan 0.000 0.476 233 K N 5.115 125.420 120.400 -0.158 0.000 2.486 233 K HA 0.074 4.395 4.320 0.001 0.000 0.194 233 K C 0.580 177.117 176.600 -0.106 0.000 1.033 233 K CA 0.482 56.698 56.287 -0.119 0.000 1.004 233 K CB 0.226 32.649 32.500 -0.128 0.000 0.798 233 K HN 0.503 nan 8.250 nan 0.000 0.495 234 R N 0.740 121.165 120.500 -0.124 0.000 2.604 234 R HA 0.127 4.467 4.340 0.001 0.000 0.261 234 R C -1.946 174.275 176.300 -0.132 0.000 1.080 234 R CA -0.704 55.324 56.100 -0.119 0.000 0.917 234 R CB 1.190 31.406 30.300 -0.140 0.000 1.252 234 R HN -0.182 nan 8.270 nan 0.000 0.456 235 K N 5.063 125.396 120.400 -0.111 0.000 2.266 235 K HA 0.360 4.680 4.320 0.001 0.000 0.274 235 K C -2.145 174.333 176.600 -0.204 0.000 1.090 235 K CA -1.685 54.528 56.287 -0.124 0.000 0.925 235 K CB 0.935 33.402 32.500 -0.054 0.000 1.225 235 K HN 0.337 nan 8.250 nan 0.000 0.458 236 P HA 0.069 nan 4.420 nan 0.000 0.274 236 P C -0.041 177.122 177.300 -0.228 0.000 1.256 236 P CA -0.305 62.570 63.100 -0.374 0.000 0.795 236 P CB 0.704 31.993 31.700 -0.685 0.000 1.038 237 E N -0.799 119.313 120.200 -0.146 0.000 2.285 237 E HA -0.001 4.349 4.350 0.001 0.000 0.194 237 E C 0.344 176.918 176.600 -0.043 0.000 0.997 237 E CA 0.610 56.968 56.400 -0.070 0.000 0.845 237 E CB 0.201 29.880 29.700 -0.035 0.000 0.782 237 E HN 0.543 nan 8.360 nan 0.000 0.491 238 S N -1.391 114.274 115.700 -0.059 0.000 2.643 238 S HA 0.145 4.616 4.470 0.001 0.000 0.270 238 S C 0.351 174.932 174.600 -0.031 0.000 1.166 238 S CA -0.838 57.351 58.200 -0.018 0.000 0.815 238 S CB 0.661 63.910 63.200 0.083 0.000 1.139 238 S HN -0.023 nan 8.310 nan 0.000 0.472 239 I N 0.263 120.768 120.570 -0.108 0.000 2.657 239 I HA 0.096 4.267 4.170 0.001 0.000 0.261 239 I C 0.643 176.644 176.117 -0.193 0.000 1.212 239 I CA 1.181 62.397 61.300 -0.140 0.000 1.453 239 I CB -0.667 37.045 38.000 -0.481 0.000 1.092 239 I HN 0.634 nan 8.210 nan 0.000 0.452 240 F N -0.534 119.531 119.950 0.191 0.000 2.727 240 F HA 0.199 4.726 4.527 0.001 0.000 0.302 240 F C 1.339 177.214 175.800 0.125 0.000 1.097 240 F CA -0.075 58.019 58.000 0.156 0.000 1.330 240 F CB -0.239 38.820 39.000 0.098 0.000 1.084 240 F HN 0.045 nan 8.300 nan 0.000 0.578 241 D N -1.292 119.221 120.400 0.189 0.000 2.462 241 D HA 0.048 4.688 4.640 0.001 0.000 0.221 241 D C -0.115 176.164 176.300 -0.034 0.000 1.173 241 D CA 0.060 54.096 54.000 0.061 0.000 0.831 241 D CB -0.013 40.773 40.800 -0.023 0.000 1.001 241 D HN 0.134 nan 8.370 nan 0.000 0.499 242 Y N 1.097 121.449 120.300 0.087 0.000 2.326 242 Y HA 0.257 4.807 4.550 0.001 0.000 0.333 242 Y C 1.288 177.260 175.900 0.120 0.000 1.240 242 Y CA 0.131 58.278 58.100 0.078 0.000 1.365 242 Y CB 0.907 39.483 38.460 0.192 0.000 1.289 242 Y HN -0.418 nan 8.280 nan 0.000 0.548 243 R N 1.556 122.185 120.500 0.216 0.000 2.807 243 R HA 0.203 4.543 4.340 0.001 0.000 0.276 243 R C 0.369 176.831 176.300 0.271 0.000 0.979 243 R CA -0.851 55.388 56.100 0.231 0.000 0.928 243 R CB 1.141 31.518 30.300 0.128 0.000 1.191 243 R HN 0.743 nan 8.270 nan 0.000 0.471 244 F N 2.908 122.970 119.950 0.188 0.000 2.087 244 F HA -0.279 4.249 4.527 0.001 0.000 0.299 244 F C 2.268 178.132 175.800 0.107 0.000 1.100 244 F CA 2.213 60.283 58.000 0.116 0.000 1.226 244 F CB 0.259 39.221 39.000 -0.064 0.000 0.983 244 F HN 0.622 nan 8.300 nan 0.000 0.479 245 E N -0.432 119.832 120.200 0.106 0.000 2.472 245 E HA -0.193 4.157 4.350 0.001 0.000 0.200 245 E C 0.991 177.481 176.600 -0.184 0.000 1.046 245 E CA 1.167 57.542 56.400 -0.041 0.000 0.871 245 E CB -0.763 28.977 29.700 0.067 0.000 0.806 245 E HN 0.481 nan 8.360 nan 0.000 0.533 246 D N 0.249 120.458 120.400 -0.318 0.000 2.348 246 D HA 0.026 4.667 4.640 0.001 0.000 0.216 246 D C -0.271 175.623 176.300 -0.677 0.000 0.970 246 D CA 0.503 54.186 54.000 -0.530 0.000 0.889 246 D CB -0.134 40.245 40.800 -0.701 0.000 0.912 246 D HN 0.194 nan 8.370 nan 0.000 0.524 247 F N 0.566 120.378 119.950 -0.230 0.000 2.458 247 F HA 0.361 4.888 4.527 0.001 0.000 0.336 247 F C 0.556 176.164 175.800 -0.321 0.000 1.114 247 F CA -0.949 56.876 58.000 -0.293 0.000 0.987 247 F CB 1.878 40.653 39.000 -0.375 0.000 1.130 247 F HN -0.359 nan 8.300 nan 0.000 0.458 248 E N 3.651 123.786 120.200 -0.109 0.000 2.314 248 E HA 0.484 4.835 4.350 0.001 0.000 0.272 248 E C -1.728 174.761 176.600 -0.185 0.000 0.884 248 E CA -0.709 55.607 56.400 -0.140 0.000 0.753 248 E CB 1.853 31.490 29.700 -0.105 0.000 1.213 248 E HN 0.453 nan 8.360 nan 0.000 0.432 249 I N 3.278 123.735 120.570 -0.188 0.000 2.354 249 I HA 0.322 4.493 4.170 0.001 0.000 0.292 249 I C -0.072 175.996 176.117 -0.082 0.000 0.989 249 I CA -0.395 60.783 61.300 -0.204 0.000 1.188 249 I CB 1.305 39.138 38.000 -0.280 0.000 1.342 249 I HN 0.634 nan 8.210 nan 0.000 0.457 250 E N 3.026 123.195 120.200 -0.051 0.000 2.221 250 E HA 0.552 4.902 4.350 0.001 0.000 0.268 250 E C 0.409 177.037 176.600 0.047 0.000 0.933 250 E CA -0.576 55.826 56.400 0.003 0.000 0.809 250 E CB 1.891 31.587 29.700 -0.006 0.000 1.190 250 E HN 0.832 nan 8.360 nan 0.000 0.406 251 G N 1.795 110.634 108.800 0.065 0.000 2.198 251 G HA2 -0.302 3.658 3.960 0.001 0.000 0.257 251 G HA3 -0.302 3.658 3.960 0.001 0.000 0.257 251 G C -0.713 174.271 174.900 0.140 0.000 1.042 251 G CA 0.245 45.391 45.100 0.078 0.000 0.791 251 G HN 0.430 nan 8.290 nan 0.000 0.502 252 Y N 1.147 121.444 120.300 -0.005 0.000 2.454 252 Y HA 0.552 5.102 4.550 0.001 0.000 0.345 252 Y C -0.070 175.823 175.900 -0.011 0.000 0.970 252 Y CA -1.726 56.372 58.100 -0.003 0.000 1.204 252 Y CB 1.463 39.919 38.460 -0.006 0.000 1.122 252 Y HN 0.112 nan 8.280 nan 0.000 0.514 253 D N 8.721 128.970 120.400 -0.252 0.000 2.607 253 D HA 0.283 4.924 4.640 0.001 0.000 0.318 253 D C -2.912 173.151 176.300 -0.395 0.000 1.212 253 D CA -2.075 51.759 54.000 -0.277 0.000 0.861 253 D CB 0.645 41.363 40.800 -0.137 0.000 1.064 253 D HN 0.261 nan 8.370 nan 0.000 0.500 254 P HA 0.117 nan 4.420 nan 0.000 0.276 254 P C 0.116 177.256 177.300 -0.267 0.000 1.244 254 P CA -0.300 62.521 63.100 -0.465 0.000 0.801 254 P CB 0.991 32.294 31.700 -0.662 0.000 1.006 255 H N 0.349 119.326 119.070 -0.155 0.000 2.822 255 H HA 0.107 4.664 4.556 0.001 0.000 0.373 255 H C -1.749 173.525 175.328 -0.089 0.000 1.223 255 H CA -0.764 55.230 56.048 -0.091 0.000 1.436 255 H CB -0.628 29.104 29.762 -0.049 0.000 1.439 255 H HN 0.295 nan 8.280 nan 0.000 0.618 256 P HA -0.040 nan 4.420 nan 0.000 0.267 256 P C 0.307 177.623 177.300 0.027 0.000 1.200 256 P CA 0.013 63.129 63.100 0.026 0.000 0.772 256 P CB 0.291 32.014 31.700 0.037 0.000 0.855 257 G N 2.132 110.937 108.800 0.008 0.000 2.474 257 G HA2 0.221 4.182 3.960 0.001 0.000 0.233 257 G HA3 0.221 4.182 3.960 0.001 0.000 0.233 257 G C -0.463 174.470 174.900 0.055 0.000 1.278 257 G CA -0.216 44.891 45.100 0.013 0.000 0.861 257 G HN 0.430 nan 8.290 nan 0.000 0.567 258 I N 1.010 121.631 120.570 0.086 0.000 2.439 258 I HA 0.263 4.434 4.170 0.001 0.000 0.285 258 I C 0.164 176.391 176.117 0.183 0.000 1.021 258 I CA -0.759 60.629 61.300 0.146 0.000 1.091 258 I CB 2.022 40.170 38.000 0.247 0.000 1.242 258 I HN 0.451 nan 8.210 nan 0.000 0.439 259 K N 5.242 125.710 120.400 0.113 0.000 2.218 259 K HA 0.766 5.086 4.320 0.001 0.000 0.276 259 K C -0.737 175.893 176.600 0.050 0.000 1.022 259 K CA -0.187 56.158 56.287 0.098 0.000 0.946 259 K CB 1.209 33.747 32.500 0.063 0.000 1.000 259 K HN 0.753 nan 8.250 nan 0.000 0.468 260 A N 4.669 127.517 122.820 0.047 0.000 2.486 260 A HA 0.605 4.926 4.320 0.001 0.000 0.300 260 A C -2.685 174.913 177.584 0.025 0.000 1.048 260 A CA -1.375 50.611 52.037 -0.084 0.000 0.696 260 A CB 1.324 20.059 19.000 -0.442 0.000 1.278 260 A HN 0.718 nan 8.150 nan 0.000 0.405 261 P HA 0.691 nan 4.420 nan 0.000 0.287 261 P C -0.650 176.735 177.300 0.142 0.000 1.296 261 P CA -0.396 62.761 63.100 0.096 0.000 0.811 261 P CB 1.441 33.178 31.700 0.061 0.000 1.211 262 V N -4.213 115.725 119.914 0.040 0.000 3.001 262 V HA 0.895 5.015 4.120 0.001 0.000 0.314 262 V C -0.314 175.744 176.094 -0.059 0.000 1.099 262 V CA -1.247 61.026 62.300 -0.045 0.000 0.989 262 V CB 1.079 32.875 31.823 -0.045 0.000 1.040 262 V HN 0.808 nan 8.190 nan 0.000 0.434 263 A N 3.205 125.968 122.820 -0.095 0.000 2.271 263 A HA 0.932 5.253 4.320 0.001 0.000 0.288 263 A C -0.018 177.535 177.584 -0.051 0.000 1.094 263 A CA -0.388 51.616 52.037 -0.055 0.000 0.828 263 A CB 0.596 19.571 19.000 -0.042 0.000 1.091 263 A HN 1.620 nan 8.150 nan 0.000 0.493 264 I N 0.000 120.548 120.570 -0.037 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 264 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494