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 3bw8_1_B DATA FIRST_RESID 1 DATA SEQUENCE PYADSFKEFT NIDEARAWGD KQFAKYKLSS SEKNALTIYT RNAARINGPL DATA SEQUENCE RANQGNTNGL PADIRKEVEQ IDKSFTKMQT PENIILFRGD DPGYLGPDFE DATA SEQUENCE NTILNRDGTI NKAVFEQVKL RFKGKDRKEY GYISTSLVNG SAFAGRPIIT DATA SEQUENCE KFKVLDGSKA GYIEPISTXX XXLEVLLPRS STYTISDMQI APNNKQIIIT DATA SEQUENCE ALLKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.222 177.300 -0.130 0.000 1.155 1 P CA 0.000 62.997 63.100 -0.171 0.000 0.800 1 P CB 0.000 31.515 31.700 -0.308 0.000 0.726 2 Y N 1.344 121.781 120.300 0.228 0.000 2.578 2 Y HA 0.396 4.952 4.550 0.009 0.000 0.297 2 Y C 2.336 178.421 175.900 0.307 0.000 1.176 2 Y CA 0.802 59.108 58.100 0.345 0.000 1.315 2 Y CB -0.100 38.444 38.460 0.139 0.000 1.031 2 Y HN 0.134 nan 8.280 nan 0.000 0.524 3 A N -0.781 122.201 122.820 0.270 0.000 2.072 3 A HA -0.010 4.317 4.320 0.010 0.000 0.216 3 A C 0.841 178.512 177.584 0.146 0.000 1.156 3 A CA 0.249 52.395 52.037 0.182 0.000 0.701 3 A CB -0.197 18.868 19.000 0.109 0.000 0.816 3 A HN 0.120 nan 8.150 nan 0.000 0.458 4 D N 0.479 120.935 120.400 0.093 0.000 2.372 4 D HA 0.270 4.916 4.640 0.010 0.000 0.243 4 D C 0.327 176.606 176.300 -0.035 0.000 1.297 4 D CA 0.289 54.267 54.000 -0.037 0.000 0.958 4 D CB 0.393 41.086 40.800 -0.178 0.000 1.114 4 D HN 0.174 nan 8.370 nan 0.000 0.496 5 S N -0.443 115.178 115.700 -0.132 0.000 2.592 5 S HA 0.412 4.889 4.470 0.010 0.000 0.271 5 S C -0.310 174.104 174.600 -0.311 0.000 1.326 5 S CA -0.331 57.821 58.200 -0.079 0.000 1.024 5 S CB 0.271 63.430 63.200 -0.069 0.000 0.921 5 S HN 0.209 nan 8.310 nan 0.000 0.527 6 F N 1.126 121.059 119.950 -0.028 0.000 2.539 6 F HA 0.416 4.948 4.527 0.009 0.000 0.318 6 F C 0.064 175.810 175.800 -0.090 0.000 1.135 6 F CA -1.132 56.845 58.000 -0.038 0.000 0.915 6 F CB 1.533 40.526 39.000 -0.011 0.000 1.176 6 F HN 0.326 nan 8.300 nan 0.000 0.440 7 K N 2.740 123.122 120.400 -0.030 0.000 2.379 7 K HA 0.128 4.454 4.320 0.010 0.000 0.284 7 K C -0.570 175.912 176.600 -0.197 0.000 1.044 7 K CA 0.218 56.376 56.287 -0.215 0.000 0.974 7 K CB 0.528 32.761 32.500 -0.445 0.000 0.962 7 K HN 0.697 nan 8.250 nan 0.000 0.474 8 E N 5.036 125.135 120.200 -0.168 0.000 2.145 8 E HA 0.202 4.558 4.350 0.010 0.000 0.262 8 E C -1.152 175.431 176.600 -0.028 0.000 0.883 8 E CA -0.676 55.720 56.400 -0.007 0.000 0.748 8 E CB 0.371 30.130 29.700 0.098 0.000 1.140 8 E HN 0.477 nan 8.360 nan 0.000 0.417 9 F N 2.535 122.523 119.950 0.064 0.000 2.456 9 F HA 0.111 4.644 4.527 0.009 0.000 0.358 9 F C 1.727 177.562 175.800 0.059 0.000 1.095 9 F CA 0.407 58.416 58.000 0.014 0.000 1.216 9 F CB 1.488 40.463 39.000 -0.041 0.000 1.125 9 F HN 0.553 nan 8.300 nan 0.000 0.549 10 T N -1.924 112.745 114.554 0.192 0.000 2.954 10 T HA 0.080 4.436 4.350 0.010 0.000 0.252 10 T C 0.529 175.277 174.700 0.079 0.000 0.983 10 T CA -0.264 61.894 62.100 0.096 0.000 0.941 10 T CB -0.091 68.806 68.868 0.050 0.000 1.141 10 T HN 0.353 nan 8.240 nan 0.000 0.500 11 N N 1.879 120.650 118.700 0.117 0.000 2.415 11 N HA 0.263 5.009 4.740 0.010 0.000 0.250 11 N C 0.965 176.525 175.510 0.082 0.000 1.127 11 N CA -0.265 52.838 53.050 0.089 0.000 0.945 11 N CB 0.241 38.789 38.487 0.101 0.000 1.196 11 N HN 0.356 nan 8.380 nan 0.000 0.499 12 I N 1.970 122.560 120.570 0.034 0.000 2.163 12 I HA -0.296 3.880 4.170 0.010 0.000 0.243 12 I C 1.317 177.433 176.117 -0.003 0.000 1.085 12 I CA 1.074 62.377 61.300 0.005 0.000 1.347 12 I CB 0.021 38.014 38.000 -0.012 0.000 1.044 12 I HN 0.445 nan 8.210 nan 0.000 0.408 13 D N 0.413 120.819 120.400 0.010 0.000 2.117 13 D HA -0.219 4.428 4.640 0.010 0.000 0.197 13 D C 2.032 178.341 176.300 0.015 0.000 0.987 13 D CA 1.165 55.171 54.000 0.009 0.000 0.829 13 D CB -0.274 40.535 40.800 0.015 0.000 0.961 13 D HN 0.413 nan 8.370 nan 0.000 0.460 14 E N 0.546 120.774 120.200 0.046 0.000 2.077 14 E HA -0.163 4.193 4.350 0.010 0.000 0.193 14 E C 1.966 178.576 176.600 0.017 0.000 0.989 14 E CA 1.001 57.454 56.400 0.089 0.000 0.800 14 E CB 0.054 29.856 29.700 0.170 0.000 0.746 14 E HN 0.147 nan 8.360 nan 0.000 0.452 15 A N 1.707 124.446 122.820 -0.136 0.000 1.877 15 A HA -0.194 4.132 4.320 0.010 0.000 0.216 15 A C 2.236 179.625 177.584 -0.325 0.000 1.186 15 A CA 1.560 53.230 52.037 -0.611 0.000 0.620 15 A CB -0.591 18.064 19.000 -0.574 0.000 0.822 15 A HN 0.228 nan 8.150 nan 0.000 0.443 16 R N -0.340 120.077 120.500 -0.139 0.000 2.081 16 R HA -0.111 4.235 4.340 0.010 0.000 0.235 16 R C 2.256 178.491 176.300 -0.108 0.000 1.131 16 R CA 1.470 57.528 56.100 -0.070 0.000 0.960 16 R CB -0.395 29.909 30.300 0.006 0.000 0.856 16 R HN 0.437 nan 8.270 nan 0.000 0.436 17 A N 0.137 122.924 122.820 -0.054 0.000 1.898 17 A HA -0.205 4.121 4.320 0.010 0.000 0.216 17 A C 1.909 179.465 177.584 -0.046 0.000 1.181 17 A CA 1.236 53.254 52.037 -0.032 0.000 0.620 17 A CB -1.028 17.982 19.000 0.017 0.000 0.819 17 A HN 0.725 nan 8.150 nan 0.000 0.442 18 W N 0.635 121.786 121.300 -0.248 0.000 2.355 18 W HA -0.075 4.591 4.660 0.010 0.000 0.309 18 W C 2.221 178.496 176.519 -0.407 0.000 1.206 18 W CA 2.150 59.348 57.345 -0.245 0.000 1.284 18 W CB -0.431 28.889 29.460 -0.233 0.000 1.145 18 W HN 0.259 nan 8.180 nan 0.000 0.502 19 G N -0.077 108.492 108.800 -0.384 0.000 2.402 19 G HA2 -0.280 3.686 3.960 0.010 0.000 0.216 19 G HA3 -0.280 3.686 3.960 0.010 0.000 0.216 19 G C 1.149 175.560 174.900 -0.816 0.000 1.162 19 G CA 1.336 45.679 45.100 -1.262 0.000 0.777 19 G HN 0.200 nan 8.290 nan 0.000 0.539 20 D N 0.304 120.454 120.400 -0.415 0.000 2.117 20 D HA -0.080 4.566 4.640 0.010 0.000 0.197 20 D C 2.274 178.500 176.300 -0.124 0.000 0.987 20 D CA 1.058 55.001 54.000 -0.095 0.000 0.829 20 D CB -0.115 40.660 40.800 -0.042 0.000 0.961 20 D HN 0.389 nan 8.370 nan 0.000 0.460 21 K N 0.297 120.558 120.400 -0.232 0.000 2.097 21 K HA -0.128 4.198 4.320 0.010 0.000 0.205 21 K C 2.032 178.408 176.600 -0.374 0.000 1.050 21 K CA 0.969 57.104 56.287 -0.252 0.000 0.938 21 K CB 0.185 32.536 32.500 -0.250 0.000 0.718 21 K HN -0.093 nan 8.250 nan 0.000 0.442 22 Q N -0.161 119.310 119.800 -0.550 0.000 2.050 22 Q HA -0.183 4.163 4.340 0.010 0.000 0.202 22 Q C 2.012 177.409 176.000 -1.005 0.000 0.980 22 Q CA 1.581 56.950 55.803 -0.724 0.000 0.840 22 Q CB -0.475 27.812 28.738 -0.753 0.000 0.898 22 Q HN 0.387 nan 8.270 nan 0.000 0.424 23 F N 1.273 120.764 119.950 -0.765 0.000 2.126 23 F HA -0.208 4.327 4.527 0.013 0.000 0.299 23 F C 2.135 177.686 175.800 -0.415 0.000 1.096 23 F CA 1.448 59.084 58.000 -0.607 0.000 1.255 23 F CB -0.287 38.683 39.000 -0.050 0.000 0.997 23 F HN 0.063 nan 8.300 nan 0.000 0.479 24 A N 0.352 123.039 122.820 -0.223 0.000 1.933 24 A HA -0.255 4.072 4.320 0.010 0.000 0.218 24 A C 2.323 179.741 177.584 -0.277 0.000 1.175 24 A CA 1.886 53.802 52.037 -0.201 0.000 0.628 24 A CB -0.873 18.069 19.000 -0.097 0.000 0.814 24 A HN 0.502 nan 8.150 nan 0.000 0.444 25 K N -1.603 118.593 120.400 -0.340 0.000 2.217 25 K HA -0.160 4.166 4.320 0.010 0.000 0.202 25 K C 1.555 178.079 176.600 -0.127 0.000 1.051 25 K CA 1.222 57.370 56.287 -0.232 0.000 0.952 25 K CB -0.329 32.036 32.500 -0.225 0.000 0.736 25 K HN 0.443 nan 8.250 nan 0.000 0.453 26 Y N 1.461 121.636 120.300 -0.209 0.000 2.256 26 Y HA -0.116 4.443 4.550 0.014 0.000 0.288 26 Y C 0.609 176.385 175.900 -0.207 0.000 1.155 26 Y CA 0.757 58.730 58.100 -0.212 0.000 1.203 26 Y CB -0.272 38.014 38.460 -0.290 0.000 0.980 26 Y HN 0.026 nan 8.280 nan 0.000 0.530 27 K N -0.256 120.091 120.400 -0.089 0.000 3.150 27 K HA -0.203 4.124 4.320 0.010 0.000 0.267 27 K C -0.470 176.069 176.600 -0.100 0.000 1.028 27 K CA 0.318 56.544 56.287 -0.101 0.000 0.753 27 K CB -2.330 30.134 32.500 -0.061 0.000 1.288 27 K HN 0.371 nan 8.250 nan 0.000 0.473 28 L N 1.031 122.163 121.223 -0.152 0.000 2.485 28 L HA 0.025 4.372 4.340 0.010 0.000 0.275 28 L C 1.553 178.369 176.870 -0.090 0.000 1.207 28 L CA 0.120 54.881 54.840 -0.132 0.000 0.855 28 L CB 0.507 42.464 42.059 -0.170 0.000 1.114 28 L HN 0.447 nan 8.230 nan 0.000 0.485 29 S N 1.022 116.683 115.700 -0.065 0.000 2.608 29 S HA 0.019 4.495 4.470 0.010 0.000 0.261 29 S C 1.203 175.787 174.600 -0.027 0.000 1.314 29 S CA -0.031 58.145 58.200 -0.041 0.000 0.992 29 S CB 1.479 64.660 63.200 -0.031 0.000 0.935 29 S HN 0.677 nan 8.310 nan 0.000 0.564 30 S N 1.016 116.708 115.700 -0.014 0.000 2.359 30 S HA -0.165 4.312 4.470 0.010 0.000 0.224 30 S C 2.164 176.764 174.600 -0.000 0.000 1.035 30 S CA 1.976 60.175 58.200 -0.002 0.000 1.018 30 S CB -1.326 61.875 63.200 0.001 0.000 0.876 30 S HN 1.047 nan 8.310 nan 0.000 0.448 31 S N 0.426 116.124 115.700 -0.004 0.000 2.423 31 S HA -0.025 4.451 4.470 0.010 0.000 0.231 31 S C 1.660 176.255 174.600 -0.009 0.000 1.014 31 S CA 1.127 59.326 58.200 -0.002 0.000 0.965 31 S CB -0.572 62.628 63.200 -0.000 0.000 0.785 31 S HN 0.686 nan 8.310 nan 0.000 0.495 32 E N 1.370 121.556 120.200 -0.023 0.000 2.072 32 E HA -0.030 4.326 4.350 0.010 0.000 0.190 32 E C 2.220 178.799 176.600 -0.036 0.000 0.982 32 E CA 0.993 57.365 56.400 -0.045 0.000 0.803 32 E CB -0.064 29.591 29.700 -0.074 0.000 0.755 32 E HN 0.565 nan 8.360 nan 0.000 0.453 33 K N 0.683 121.078 120.400 -0.007 0.000 2.057 33 K HA -0.154 4.172 4.320 0.010 0.000 0.207 33 K C 2.044 178.662 176.600 0.031 0.000 1.049 33 K CA 1.311 57.621 56.287 0.037 0.000 0.931 33 K CB -0.157 32.389 32.500 0.076 0.000 0.714 33 K HN -0.033 nan 8.250 nan 0.000 0.440 34 N N 0.982 119.694 118.700 0.020 0.000 2.084 34 N HA -0.172 4.574 4.740 0.010 0.000 0.190 34 N C 1.615 177.137 175.510 0.021 0.000 1.030 34 N CA 1.663 54.726 53.050 0.021 0.000 0.849 34 N CB -0.163 38.334 38.487 0.017 0.000 1.012 34 N HN 0.191 nan 8.380 nan 0.000 0.423 35 A N 0.448 123.275 122.820 0.011 0.000 1.908 35 A HA -0.098 4.228 4.320 0.010 0.000 0.218 35 A C 2.325 179.921 177.584 0.019 0.000 1.181 35 A CA 1.257 53.303 52.037 0.014 0.000 0.627 35 A CB -0.897 18.100 19.000 -0.005 0.000 0.818 35 A HN 0.386 nan 8.150 nan 0.000 0.445 36 L N -0.942 120.274 121.223 -0.012 0.000 2.093 36 L HA -0.135 4.211 4.340 0.010 0.000 0.208 36 L C 2.749 179.659 176.870 0.065 0.000 1.085 36 L CA 1.621 56.456 54.840 -0.008 0.000 0.755 36 L CB -0.741 41.287 42.059 -0.052 0.000 0.904 36 L HN 0.339 nan 8.230 nan 0.000 0.435 37 T N -0.001 114.580 114.554 0.045 0.000 2.777 37 T HA -0.115 4.241 4.350 0.010 0.000 0.266 37 T C 1.890 176.614 174.700 0.040 0.000 1.040 37 T CA 1.022 63.145 62.100 0.038 0.000 1.141 37 T CB -0.054 68.829 68.868 0.025 0.000 0.868 37 T HN 0.028 nan 8.240 nan 0.000 0.444 38 I N 0.645 121.244 120.570 0.047 0.000 2.163 38 I HA -0.104 4.073 4.170 0.010 0.000 0.243 38 I C 2.035 178.182 176.117 0.051 0.000 1.085 38 I CA 0.824 62.150 61.300 0.043 0.000 1.347 38 I CB -1.346 36.684 38.000 0.050 0.000 1.044 38 I HN 0.290 nan 8.210 nan 0.000 0.408 39 Y N 2.036 122.323 120.300 -0.022 0.000 2.097 39 Y HA -0.341 4.217 4.550 0.014 0.000 0.282 39 Y C 2.875 178.772 175.900 -0.006 0.000 1.152 39 Y CA 2.764 60.852 58.100 -0.019 0.000 1.136 39 Y CB -0.651 37.758 38.460 -0.085 0.000 0.975 39 Y HN 0.344 nan 8.280 nan 0.000 0.498 40 T N -1.209 113.365 114.554 0.034 0.000 2.881 40 T HA -0.186 4.170 4.350 0.010 0.000 0.270 40 T C 2.062 176.701 174.700 -0.102 0.000 1.068 40 T CA 1.330 63.405 62.100 -0.042 0.000 1.131 40 T CB -0.472 68.425 68.868 0.048 0.000 0.871 40 T HN 0.403 nan 8.240 nan 0.000 0.479 41 R N 1.471 121.925 120.500 -0.076 0.000 2.115 41 R HA 0.062 4.408 4.340 0.010 0.000 0.226 41 R C 0.166 176.415 176.300 -0.085 0.000 1.100 41 R CA 0.927 56.991 56.100 -0.061 0.000 0.980 41 R CB 0.021 30.302 30.300 -0.032 0.000 0.875 41 R HN 0.346 nan 8.270 nan 0.000 0.445 42 N N -0.682 117.937 118.700 -0.135 0.000 2.824 42 N HA 0.125 4.871 4.740 0.010 0.000 0.224 42 N C -0.280 175.094 175.510 -0.227 0.000 1.418 42 N CA 0.292 53.262 53.050 -0.134 0.000 0.743 42 N CB 1.352 39.800 38.487 -0.065 0.000 1.395 42 N HN 0.123 nan 8.380 nan 0.000 0.548 43 A N 1.524 124.113 122.820 -0.385 0.000 1.908 43 A HA -0.048 4.278 4.320 0.010 0.000 0.218 43 A C 2.122 179.610 177.584 -0.160 0.000 1.181 43 A CA 2.051 53.726 52.037 -0.604 0.000 0.627 43 A CB -0.497 18.099 19.000 -0.673 0.000 0.818 43 A HN 0.585 nan 8.150 nan 0.000 0.445 44 A N -0.674 122.104 122.820 -0.070 0.000 2.024 44 A HA -0.180 4.146 4.320 0.010 0.000 0.220 44 A C 2.198 179.802 177.584 0.034 0.000 1.164 44 A CA 1.589 53.635 52.037 0.015 0.000 0.643 44 A CB -0.505 18.505 19.000 0.016 0.000 0.806 44 A HN 0.533 nan 8.150 nan 0.000 0.451 45 R N -0.841 119.666 120.500 0.010 0.000 2.152 45 R HA -0.037 4.310 4.340 0.010 0.000 0.232 45 R C 1.574 177.917 176.300 0.073 0.000 1.117 45 R CA 1.490 57.609 56.100 0.032 0.000 0.981 45 R CB -0.206 30.102 30.300 0.014 0.000 0.870 45 R HN 0.634 nan 8.270 nan 0.000 0.451 46 I N -0.326 120.312 120.570 0.114 0.000 2.947 46 I HA -0.109 4.067 4.170 0.010 0.000 0.263 46 I C 1.423 177.669 176.117 0.216 0.000 1.130 46 I CA 0.195 61.617 61.300 0.203 0.000 1.448 46 I CB -0.120 38.089 38.000 0.347 0.000 1.222 46 I HN 0.053 nan 8.210 nan 0.000 0.453 47 N N 1.443 120.285 118.700 0.237 0.000 2.244 47 N HA -0.103 4.643 4.740 0.010 0.000 0.183 47 N C 1.824 177.416 175.510 0.136 0.000 1.016 47 N CA 1.510 54.687 53.050 0.212 0.000 0.866 47 N CB -0.622 38.014 38.487 0.247 0.000 0.980 47 N HN 0.392 nan 8.380 nan 0.000 0.430 48 G N 1.852 110.716 108.800 0.106 0.000 2.433 48 G HA2 -0.147 3.820 3.960 0.010 0.000 0.216 48 G HA3 -0.147 3.820 3.960 0.010 0.000 0.216 48 G C -0.731 174.205 174.900 0.061 0.000 1.186 48 G CA 0.508 45.654 45.100 0.078 0.000 0.779 48 G HN 0.337 nan 8.290 nan 0.000 0.543 49 P HA -0.007 nan 4.420 nan 0.000 0.217 49 P C 2.064 179.377 177.300 0.022 0.000 1.150 49 P CA 0.570 63.691 63.100 0.036 0.000 0.832 49 P CB -0.064 31.664 31.700 0.046 0.000 0.787 50 L N -1.098 120.152 121.223 0.046 0.000 2.017 50 L HA -0.175 4.171 4.340 0.010 0.000 0.208 50 L C 2.626 179.490 176.870 -0.011 0.000 1.073 50 L CA 1.660 56.510 54.840 0.018 0.000 0.745 50 L CB -0.477 41.605 42.059 0.039 0.000 0.894 50 L HN -0.109 nan 8.230 nan 0.000 0.432 51 R N -0.416 120.117 120.500 0.056 0.000 2.075 51 R HA -0.108 4.238 4.340 0.010 0.000 0.232 51 R C 2.349 178.628 176.300 -0.035 0.000 1.126 51 R CA 1.251 57.397 56.100 0.077 0.000 0.963 51 R CB -0.449 29.932 30.300 0.135 0.000 0.858 51 R HN 0.337 nan 8.270 nan 0.000 0.435 52 A N 0.866 123.673 122.820 -0.022 0.000 2.070 52 A HA -0.134 4.192 4.320 0.010 0.000 0.220 52 A C 1.177 178.706 177.584 -0.091 0.000 1.159 52 A CA 1.475 53.489 52.037 -0.039 0.000 0.656 52 A CB -0.251 18.742 19.000 -0.012 0.000 0.800 52 A HN 0.330 nan 8.150 nan 0.000 0.453 53 N N -1.044 117.577 118.700 -0.133 0.000 2.203 53 N HA 0.250 4.997 4.740 0.010 0.000 0.207 53 N C -0.577 174.747 175.510 -0.311 0.000 1.130 53 N CA -0.051 52.900 53.050 -0.164 0.000 0.861 53 N CB 0.522 38.947 38.487 -0.104 0.000 1.005 53 N HN 0.264 nan 8.380 nan 0.000 0.507 54 Q N -0.378 119.079 119.800 -0.572 0.000 2.434 54 Q HA -0.201 4.146 4.340 0.010 0.000 0.299 54 Q C 1.096 176.568 176.000 -0.879 0.000 1.286 54 Q CA 0.995 56.034 55.803 -1.273 0.000 0.872 54 Q CB -2.175 26.127 28.738 -0.726 0.000 1.193 54 Q HN 0.498 nan 8.270 nan 0.000 0.466 55 G N -0.765 107.739 108.800 -0.493 0.000 2.189 55 G HA2 -0.422 3.544 3.960 0.010 0.000 0.267 55 G HA3 -0.422 3.544 3.960 0.010 0.000 0.267 55 G C 0.064 174.911 174.900 -0.089 0.000 0.975 55 G CA 0.192 45.210 45.100 -0.137 0.000 0.644 55 G HN 0.638 nan 8.290 nan 0.000 0.537 56 N N 1.377 120.004 118.700 -0.121 0.000 2.402 56 N HA 0.315 5.061 4.740 0.010 0.000 0.259 56 N C 1.777 177.262 175.510 -0.043 0.000 1.167 56 N CA 0.977 53.987 53.050 -0.068 0.000 0.949 56 N CB 0.622 39.063 38.487 -0.077 0.000 1.212 56 N HN 0.424 nan 8.380 nan 0.000 0.493 57 T N 0.725 115.268 114.554 -0.018 0.000 3.025 57 T HA -0.089 4.267 4.350 0.010 0.000 0.270 57 T C 1.158 175.858 174.700 -0.000 0.000 1.126 57 T CA 0.767 62.867 62.100 -0.001 0.000 1.105 57 T CB -0.143 68.735 68.868 0.017 0.000 0.884 57 T HN 0.351 nan 8.240 nan 0.000 0.522 58 N N 1.914 120.609 118.700 -0.008 0.000 2.270 58 N HA 0.042 4.788 4.740 0.010 0.000 0.181 58 N C 2.061 177.566 175.510 -0.008 0.000 1.016 58 N CA 1.261 54.307 53.050 -0.006 0.000 0.870 58 N CB -0.821 37.660 38.487 -0.009 0.000 0.979 58 N HN 0.648 nan 8.380 nan 0.000 0.431 59 G N 0.114 108.904 108.800 -0.018 0.000 2.848 59 G HA2 0.035 4.002 3.960 0.010 0.000 0.208 59 G HA3 0.035 4.002 3.960 0.010 0.000 0.208 59 G C 0.381 175.276 174.900 -0.009 0.000 1.152 59 G CA -0.074 45.015 45.100 -0.018 0.000 0.789 59 G HN 0.044 nan 8.290 nan 0.000 0.531 60 L N 1.011 122.233 121.223 -0.001 0.000 2.395 60 L HA 0.425 4.771 4.340 0.010 0.000 0.269 60 L C -1.806 175.074 176.870 0.017 0.000 1.133 60 L CA -2.629 52.219 54.840 0.013 0.000 0.812 60 L CB 1.113 43.187 42.059 0.025 0.000 1.125 60 L HN -0.104 nan 8.230 nan 0.000 0.452 61 P HA 0.116 nan 4.420 nan 0.000 0.271 61 P C 0.026 177.342 177.300 0.026 0.000 1.233 61 P CA -0.144 62.968 63.100 0.021 0.000 0.789 61 P CB 0.510 32.224 31.700 0.023 0.000 0.951 62 A N 2.167 125.000 122.820 0.023 0.000 1.883 62 A HA -0.237 4.089 4.320 0.010 0.000 0.217 62 A C 1.693 179.296 177.584 0.031 0.000 1.186 62 A CA 2.302 54.354 52.037 0.024 0.000 0.624 62 A CB -1.516 17.495 19.000 0.020 0.000 0.822 62 A HN 0.675 nan 8.150 nan 0.000 0.444 63 D N 0.610 121.029 120.400 0.031 0.000 2.117 63 D HA -0.186 4.460 4.640 0.010 0.000 0.197 63 D C 1.647 177.977 176.300 0.049 0.000 0.987 63 D CA 1.420 55.442 54.000 0.036 0.000 0.829 63 D CB -0.652 40.167 40.800 0.032 0.000 0.961 63 D HN 0.380 nan 8.370 nan 0.000 0.460 64 I N 0.632 121.234 120.570 0.054 0.000 2.163 64 I HA -0.200 3.976 4.170 0.010 0.000 0.243 64 I C 2.653 178.819 176.117 0.082 0.000 1.085 64 I CA 1.007 62.352 61.300 0.075 0.000 1.347 64 I CB -1.085 36.958 38.000 0.073 0.000 1.044 64 I HN 0.113 nan 8.210 nan 0.000 0.408 65 R N 1.512 122.049 120.500 0.063 0.000 2.103 65 R HA -0.213 4.133 4.340 0.010 0.000 0.242 65 R C 2.308 178.647 176.300 0.065 0.000 1.142 65 R CA 1.815 57.951 56.100 0.060 0.000 0.960 65 R CB -0.049 30.275 30.300 0.041 0.000 0.858 65 R HN 0.304 nan 8.270 nan 0.000 0.439 66 K N 0.058 120.491 120.400 0.056 0.000 2.057 66 K HA -0.148 4.178 4.320 0.010 0.000 0.207 66 K C 2.077 178.714 176.600 0.061 0.000 1.049 66 K CA 1.942 58.259 56.287 0.050 0.000 0.931 66 K CB -0.028 32.496 32.500 0.039 0.000 0.714 66 K HN 0.339 nan 8.250 nan 0.000 0.440 67 E N 0.302 120.546 120.200 0.074 0.000 2.072 67 E HA -0.154 4.202 4.350 0.010 0.000 0.191 67 E C 2.025 178.693 176.600 0.112 0.000 0.985 67 E CA 1.141 57.591 56.400 0.083 0.000 0.801 67 E CB 0.001 29.760 29.700 0.098 0.000 0.750 67 E HN 0.009 nan 8.360 nan 0.000 0.452 68 V N 1.714 121.722 119.914 0.157 0.000 2.287 68 V HA -0.288 3.838 4.120 0.010 0.000 0.248 68 V C 2.028 178.232 176.094 0.183 0.000 1.053 68 V CA 2.014 64.454 62.300 0.234 0.000 1.027 68 V CB -0.517 31.433 31.823 0.211 0.000 0.646 68 V HN 0.263 nan 8.190 nan 0.000 0.447 69 E N -0.548 119.721 120.200 0.116 0.000 2.085 69 E HA -0.271 4.085 4.350 0.010 0.000 0.194 69 E C 2.371 179.015 176.600 0.074 0.000 0.994 69 E CA 1.276 57.729 56.400 0.088 0.000 0.801 69 E CB -0.173 29.563 29.700 0.060 0.000 0.743 69 E HN 0.526 nan 8.360 nan 0.000 0.453 70 Q N 0.231 120.065 119.800 0.057 0.000 2.123 70 Q HA -0.065 4.282 4.340 0.010 0.000 0.199 70 Q C 2.275 178.275 176.000 0.001 0.000 0.966 70 Q CA 0.951 56.768 55.803 0.023 0.000 0.845 70 Q CB -0.084 28.661 28.738 0.012 0.000 0.907 70 Q HN 0.404 nan 8.270 nan 0.000 0.439 71 I N 0.960 121.535 120.570 0.008 0.000 2.315 71 I HA -0.244 3.933 4.170 0.010 0.000 0.248 71 I C 1.533 177.712 176.117 0.104 0.000 1.117 71 I CA 1.009 62.267 61.300 -0.069 0.000 1.404 71 I CB -0.199 37.649 38.000 -0.254 0.000 1.071 71 I HN 0.038 nan 8.210 nan 0.000 0.419 72 D N 0.917 121.449 120.400 0.220 0.000 2.144 72 D HA -0.172 4.474 4.640 0.010 0.000 0.200 72 D C 2.113 178.522 176.300 0.182 0.000 0.978 72 D CA 1.108 55.279 54.000 0.284 0.000 0.833 72 D CB -0.141 40.779 40.800 0.200 0.000 0.961 72 D HN 0.216 nan 8.370 nan 0.000 0.470 73 K N 0.580 121.033 120.400 0.088 0.000 2.057 73 K HA -0.130 4.196 4.320 0.010 0.000 0.207 73 K C 2.172 178.764 176.600 -0.013 0.000 1.049 73 K CA 1.342 57.651 56.287 0.037 0.000 0.931 73 K CB 0.021 32.530 32.500 0.014 0.000 0.714 73 K HN 0.110 nan 8.250 nan 0.000 0.440 74 S N 0.072 115.726 115.700 -0.078 0.000 2.383 74 S HA -0.168 4.309 4.470 0.010 0.000 0.229 74 S C 1.764 176.193 174.600 -0.285 0.000 1.030 74 S CA 1.061 59.130 58.200 -0.219 0.000 1.002 74 S CB -0.634 62.374 63.200 -0.320 0.000 0.829 74 S HN 0.253 nan 8.310 nan 0.000 0.467 75 F N 3.134 123.019 119.950 -0.108 0.000 2.546 75 F HA 0.029 4.558 4.527 0.004 0.000 0.298 75 F C 2.779 178.526 175.800 -0.089 0.000 1.120 75 F CA 1.193 59.129 58.000 -0.106 0.000 1.456 75 F CB -0.890 38.085 39.000 -0.042 0.000 1.088 75 F HN 0.471 nan 8.300 nan 0.000 0.572 76 T N -3.153 111.445 114.554 0.072 0.000 3.035 76 T HA -0.093 4.263 4.350 0.010 0.000 0.268 76 T C 1.650 176.340 174.700 -0.015 0.000 1.109 76 T CA 0.873 62.994 62.100 0.036 0.000 1.119 76 T CB -0.183 68.700 68.868 0.024 0.000 0.900 76 T HN 0.251 nan 8.240 nan 0.000 0.503 77 K N 0.049 120.396 120.400 -0.089 0.000 2.354 77 K HA 0.354 4.680 4.320 0.010 0.000 0.194 77 K C 0.236 176.690 176.600 -0.243 0.000 1.038 77 K CA 0.128 56.339 56.287 -0.126 0.000 1.052 77 K CB 0.395 32.804 32.500 -0.152 0.000 0.861 77 K HN 0.402 nan 8.250 nan 0.000 0.535 78 M N 1.754 121.155 119.600 -0.333 0.000 2.043 78 M HA 0.274 4.760 4.480 0.010 0.000 0.322 78 M C -1.147 175.117 176.300 -0.060 0.000 0.962 78 M CA -0.362 54.631 55.300 -0.510 0.000 0.927 78 M CB 1.769 33.856 32.600 -0.854 0.000 1.466 78 M HN -0.160 nan 8.290 nan 0.000 0.412 79 Q N 0.689 120.523 119.800 0.057 0.000 2.423 79 Q HA 0.462 4.808 4.340 0.010 0.000 0.278 79 Q C -0.422 175.703 176.000 0.207 0.000 1.097 79 Q CA -0.574 55.313 55.803 0.140 0.000 0.809 79 Q CB 2.647 31.449 28.738 0.108 0.000 1.391 79 Q HN 0.560 nan 8.270 nan 0.000 0.428 80 T N 1.554 116.247 114.554 0.232 0.000 2.884 80 T HA 0.296 4.652 4.350 0.010 0.000 0.298 80 T C -1.884 172.962 174.700 0.243 0.000 0.998 80 T CA -1.567 60.718 62.100 0.310 0.000 1.124 80 T CB 0.511 69.588 68.868 0.348 0.000 0.931 80 T HN 0.380 nan 8.240 nan 0.000 0.531 81 P HA 0.196 nan 4.420 nan 0.000 0.262 81 P C -0.293 177.125 177.300 0.196 0.000 1.304 81 P CA 0.145 63.351 63.100 0.177 0.000 0.859 81 P CB 0.006 31.773 31.700 0.112 0.000 1.310 82 E N -1.402 118.948 120.200 0.249 0.000 2.423 82 E HA 0.314 4.670 4.350 0.010 0.000 0.280 82 E C -1.231 175.437 176.600 0.113 0.000 1.030 82 E CA -1.034 55.457 56.400 0.152 0.000 0.812 82 E CB -0.026 29.780 29.700 0.176 0.000 1.313 82 E HN -0.339 nan 8.360 nan 0.000 0.456 83 N N 1.017 119.696 118.700 -0.036 0.000 2.468 83 N HA 0.310 5.056 4.740 0.010 0.000 0.265 83 N C -0.467 175.085 175.510 0.070 0.000 1.199 83 N CA 0.225 53.201 53.050 -0.123 0.000 0.928 83 N CB 0.137 38.186 38.487 -0.730 0.000 1.059 83 N HN 0.486 nan 8.380 nan 0.000 0.467 84 I N -1.440 119.315 120.570 0.308 0.000 3.074 84 I HA 0.580 4.756 4.170 0.010 0.000 0.310 84 I C -0.955 175.316 176.117 0.256 0.000 1.153 84 I CA -1.090 60.348 61.300 0.229 0.000 0.993 84 I CB 1.841 39.941 38.000 0.166 0.000 1.237 84 I HN 0.020 nan 8.210 nan 0.000 0.443 85 I N 4.030 124.655 120.570 0.092 0.000 2.392 85 I HA 0.539 4.715 4.170 0.010 0.000 0.295 85 I C -0.316 175.714 176.117 -0.145 0.000 0.985 85 I CA -0.631 60.606 61.300 -0.105 0.000 1.221 85 I CB 1.526 39.377 38.000 -0.250 0.000 1.366 85 I HN 0.514 nan 8.210 nan 0.000 0.467 86 L N 5.465 126.578 121.223 -0.183 0.000 2.381 86 L HA 0.542 4.888 4.340 0.010 0.000 0.268 86 L C -1.018 175.744 176.870 -0.179 0.000 0.997 86 L CA -0.629 54.180 54.840 -0.052 0.000 0.818 86 L CB 2.067 44.185 42.059 0.099 0.000 1.310 86 L HN 0.273 nan 8.230 nan 0.000 0.416 87 F N 1.110 121.214 119.950 0.257 0.000 2.492 87 F HA 0.742 5.276 4.527 0.011 0.000 0.327 87 F C 0.153 176.036 175.800 0.139 0.000 1.079 87 F CA -0.635 57.491 58.000 0.210 0.000 0.967 87 F CB 1.854 41.052 39.000 0.329 0.000 1.169 87 F HN 0.363 nan 8.300 nan 0.000 0.472 88 R N 0.635 121.078 120.500 -0.096 0.000 2.668 88 R HA 0.736 5.082 4.340 0.010 0.000 0.272 88 R C -1.406 174.300 176.300 -0.990 0.000 1.019 88 R CA -0.781 54.994 56.100 -0.543 0.000 0.894 88 R CB 2.015 32.278 30.300 -0.063 0.000 1.228 88 R HN 0.873 nan 8.270 nan 0.000 0.460 89 G N 1.900 109.892 108.800 -1.347 0.000 2.415 89 G HA2 0.470 4.436 3.960 0.010 0.000 0.327 89 G HA3 0.470 4.436 3.960 0.010 0.000 0.327 89 G C -1.325 173.353 174.900 -0.371 0.000 1.182 89 G CA -0.348 44.292 45.100 -0.767 0.000 0.924 89 G HN 0.587 nan 8.290 nan 0.000 0.470 90 D N 0.478 120.716 120.400 -0.270 0.000 2.645 90 D HA 0.279 4.926 4.640 0.010 0.000 0.228 90 D C -0.877 175.390 176.300 -0.055 0.000 1.148 90 D CA -0.401 53.500 54.000 -0.164 0.000 0.860 90 D CB 2.948 43.565 40.800 -0.305 0.000 1.548 90 D HN 0.230 nan 8.370 nan 0.000 0.460 91 D N 0.455 120.867 120.400 0.019 0.000 2.387 91 D HA 0.192 4.838 4.640 0.010 0.000 0.251 91 D C -1.453 174.905 176.300 0.097 0.000 1.141 91 D CA -1.516 52.516 54.000 0.053 0.000 0.987 91 D CB 0.804 41.641 40.800 0.062 0.000 1.116 91 D HN -0.034 nan 8.370 nan 0.000 0.491 92 P HA -0.060 nan 4.420 nan 0.000 0.221 92 P C 1.308 178.701 177.300 0.156 0.000 1.145 92 P CA 1.038 64.214 63.100 0.128 0.000 0.795 92 P CB 0.155 31.921 31.700 0.110 0.000 0.775 93 G N -0.933 107.950 108.800 0.138 0.000 2.462 93 G HA2 -0.311 3.655 3.960 0.010 0.000 0.220 93 G HA3 -0.311 3.655 3.960 0.010 0.000 0.220 93 G C 1.464 176.451 174.900 0.145 0.000 1.121 93 G CA 0.398 45.577 45.100 0.130 0.000 0.758 93 G HN 0.256 nan 8.290 nan 0.000 0.559 94 Y N 1.151 121.479 120.300 0.047 0.000 2.256 94 Y HA -0.042 4.514 4.550 0.009 0.000 0.288 94 Y C 2.204 178.108 175.900 0.006 0.000 1.155 94 Y CA 1.176 59.286 58.100 0.018 0.000 1.203 94 Y CB -0.087 38.358 38.460 -0.025 0.000 0.980 94 Y HN 0.148 nan 8.280 nan 0.000 0.530 95 L N 0.164 121.367 121.223 -0.034 0.000 2.554 95 L HA 0.226 4.572 4.340 0.010 0.000 0.226 95 L C 1.109 178.163 176.870 0.307 0.000 1.137 95 L CA 0.342 55.203 54.840 0.035 0.000 0.863 95 L CB -1.004 41.184 42.059 0.215 0.000 0.985 95 L HN 0.431 nan 8.230 nan 0.000 0.451 96 G N -0.001 108.898 108.800 0.166 0.000 2.662 96 G HA2 -0.150 3.816 3.960 0.010 0.000 0.686 96 G HA3 -0.150 3.816 3.960 0.010 0.000 0.686 96 G C -2.283 172.678 174.900 0.101 0.000 1.271 96 G CA -0.474 44.709 45.100 0.138 0.000 0.816 96 G HN -0.087 nan 8.290 nan 0.000 0.608 97 P HA -0.031 nan 4.420 nan 0.000 0.219 97 P C 0.996 178.257 177.300 -0.065 0.000 1.146 97 P CA 1.679 64.778 63.100 -0.002 0.000 0.808 97 P CB 0.020 31.710 31.700 -0.016 0.000 0.779 98 D N -1.428 118.853 120.400 -0.198 0.000 2.264 98 D HA -0.071 4.575 4.640 0.010 0.000 0.208 98 D C 1.406 177.434 176.300 -0.453 0.000 0.966 98 D CA 1.015 54.760 54.000 -0.425 0.000 0.864 98 D CB -0.498 39.852 40.800 -0.750 0.000 0.933 98 D HN 0.350 nan 8.370 nan 0.000 0.499 99 F N -0.505 119.479 119.950 0.058 0.000 2.778 99 F HA 0.155 4.688 4.527 0.010 0.000 0.314 99 F C 2.095 177.937 175.800 0.071 0.000 1.073 99 F CA -0.445 57.599 58.000 0.073 0.000 1.218 99 F CB 0.367 39.435 39.000 0.113 0.000 1.037 99 F HN -0.200 nan 8.300 nan 0.000 0.594 100 E N 1.285 121.620 120.200 0.226 0.000 2.136 100 E HA -0.267 4.089 4.350 0.010 0.000 0.202 100 E C 1.068 177.742 176.600 0.124 0.000 1.019 100 E CA 2.030 58.525 56.400 0.158 0.000 0.819 100 E CB -0.093 29.672 29.700 0.109 0.000 0.739 100 E HN 0.280 nan 8.360 nan 0.000 0.458 101 N N -0.804 117.959 118.700 0.104 0.000 2.236 101 N HA 0.003 4.749 4.740 0.010 0.000 0.196 101 N C 0.880 176.442 175.510 0.088 0.000 1.114 101 N CA 1.107 54.205 53.050 0.080 0.000 0.859 101 N CB 1.081 39.600 38.487 0.054 0.000 0.982 101 N HN 0.369 nan 8.380 nan 0.000 0.493 102 T N -2.745 111.884 114.554 0.126 0.000 2.969 102 T HA 0.151 4.507 4.350 0.010 0.000 0.250 102 T C 1.680 176.465 174.700 0.141 0.000 1.021 102 T CA -0.169 62.008 62.100 0.129 0.000 1.003 102 T CB -0.038 68.920 68.868 0.150 0.000 1.040 102 T HN -0.074 nan 8.240 nan 0.000 0.492 103 I N 1.304 121.973 120.570 0.165 0.000 2.493 103 I HA 0.307 4.484 4.170 0.010 0.000 0.254 103 I C 0.271 176.441 176.117 0.088 0.000 1.160 103 I CA 0.395 61.777 61.300 0.137 0.000 1.445 103 I CB -0.266 37.816 38.000 0.137 0.000 1.086 103 I HN 0.292 nan 8.210 nan 0.000 0.433 104 L N 1.190 122.458 121.223 0.074 0.000 2.317 104 L HA 0.337 4.683 4.340 0.010 0.000 0.281 104 L C 0.120 177.016 176.870 0.042 0.000 1.024 104 L CA -0.772 54.096 54.840 0.046 0.000 0.810 104 L CB 0.819 42.901 42.059 0.039 0.000 1.240 104 L HN 0.023 nan 8.230 nan 0.000 0.427 105 N N 1.321 120.039 118.700 0.030 0.000 2.381 105 N HA 0.131 4.877 4.740 0.010 0.000 0.254 105 N C 0.891 176.414 175.510 0.022 0.000 1.264 105 N CA -0.408 52.658 53.050 0.026 0.000 0.942 105 N CB 0.754 39.252 38.487 0.018 0.000 1.190 105 N HN 0.422 nan 8.380 nan 0.000 0.495 106 R N 0.777 121.289 120.500 0.020 0.000 2.103 106 R HA -0.186 4.160 4.340 0.010 0.000 0.242 106 R C 1.224 177.533 176.300 0.013 0.000 1.142 106 R CA 1.897 58.007 56.100 0.018 0.000 0.960 106 R CB -0.575 29.734 30.300 0.016 0.000 0.858 106 R HN 0.754 nan 8.270 nan 0.000 0.439 107 D N -2.181 118.225 120.400 0.010 0.000 2.312 107 D HA 0.021 4.667 4.640 0.010 0.000 0.211 107 D C 1.140 177.442 176.300 0.004 0.000 0.964 107 D CA 1.195 55.198 54.000 0.006 0.000 0.877 107 D CB 0.132 40.934 40.800 0.003 0.000 0.924 107 D HN 0.294 nan 8.370 nan 0.000 0.515 108 G N -0.715 108.089 108.800 0.006 0.000 2.211 108 G HA2 -0.217 3.749 3.960 0.010 0.000 0.201 108 G HA3 -0.217 3.749 3.960 0.010 0.000 0.201 108 G C 0.503 175.399 174.900 -0.005 0.000 0.997 108 G CA 0.152 45.254 45.100 0.003 0.000 0.652 108 G HN 0.753 nan 8.290 nan 0.000 0.500 109 T N 0.203 114.752 114.554 -0.008 0.000 2.828 109 T HA 0.630 4.986 4.350 0.010 0.000 0.290 109 T C 0.673 175.360 174.700 -0.021 0.000 1.019 109 T CA -0.549 61.539 62.100 -0.021 0.000 1.031 109 T CB 1.494 70.349 68.868 -0.021 0.000 1.001 109 T HN 0.327 nan 8.240 nan 0.000 0.531 110 I N 2.902 123.443 120.570 -0.049 0.000 2.471 110 I HA 0.132 4.308 4.170 0.010 0.000 0.286 110 I C 0.925 177.032 176.117 -0.017 0.000 1.079 110 I CA -0.617 60.651 61.300 -0.053 0.000 1.398 110 I CB -0.122 37.787 38.000 -0.152 0.000 1.403 110 I HN 0.769 nan 8.210 nan 0.000 0.530 111 N N 6.526 125.243 118.700 0.029 0.000 2.406 111 N HA -0.006 4.740 4.740 0.010 0.000 0.265 111 N C 0.918 176.480 175.510 0.085 0.000 1.203 111 N CA 0.246 53.328 53.050 0.054 0.000 0.945 111 N CB 0.677 39.207 38.487 0.073 0.000 1.165 111 N HN 0.452 nan 8.380 nan 0.000 0.485 112 K N 2.944 123.386 120.400 0.070 0.000 2.032 112 K HA -0.150 4.177 4.320 0.010 0.000 0.209 112 K C 1.780 178.469 176.600 0.148 0.000 1.048 112 K CA 1.864 58.218 56.287 0.111 0.000 0.927 112 K CB -0.054 32.486 32.500 0.067 0.000 0.712 112 K HN 0.643 nan 8.250 nan 0.000 0.441 113 A N 0.700 123.580 122.820 0.099 0.000 1.902 113 A HA -0.129 4.197 4.320 0.010 0.000 0.217 113 A C 2.342 179.983 177.584 0.095 0.000 1.181 113 A CA 1.524 53.611 52.037 0.084 0.000 0.623 113 A CB -0.650 18.388 19.000 0.064 0.000 0.818 113 A HN 0.089 nan 8.150 nan 0.000 0.443 114 V N -1.186 118.797 119.914 0.116 0.000 2.427 114 V HA -0.218 3.909 4.120 0.010 0.000 0.248 114 V C 2.264 178.402 176.094 0.075 0.000 1.051 114 V CA 1.943 64.323 62.300 0.132 0.000 1.048 114 V CB -0.987 30.936 31.823 0.168 0.000 0.666 114 V HN 0.620 nan 8.190 nan 0.000 0.456 115 F N 1.572 121.497 119.950 -0.042 0.000 2.161 115 F HA -0.198 4.336 4.527 0.010 0.000 0.300 115 F C 2.291 178.045 175.800 -0.077 0.000 1.089 115 F CA 2.099 60.049 58.000 -0.084 0.000 1.282 115 F CB -0.245 38.725 39.000 -0.050 0.000 1.010 115 F HN 0.144 nan 8.300 nan 0.000 0.485 116 E N 0.101 120.238 120.200 -0.104 0.000 2.110 116 E HA -0.196 4.160 4.350 0.010 0.000 0.193 116 E C 2.163 178.640 176.600 -0.205 0.000 0.988 116 E CA 1.249 57.537 56.400 -0.186 0.000 0.804 116 E CB -0.314 29.365 29.700 -0.034 0.000 0.745 116 E HN 0.382 nan 8.360 nan 0.000 0.458 117 Q N -0.391 119.343 119.800 -0.111 0.000 2.119 117 Q HA -0.039 4.307 4.340 0.010 0.000 0.201 117 Q C 2.328 178.232 176.000 -0.161 0.000 0.972 117 Q CA 0.764 56.550 55.803 -0.029 0.000 0.847 117 Q CB -0.446 28.401 28.738 0.182 0.000 0.903 117 Q HN 0.229 nan 8.270 nan 0.000 0.433 118 V N 1.116 120.750 119.914 -0.467 0.000 2.295 118 V HA -0.257 3.870 4.120 0.010 0.000 0.246 118 V C 2.332 178.237 176.094 -0.315 0.000 1.049 118 V CA 1.788 63.699 62.300 -0.649 0.000 1.024 118 V CB -0.393 31.047 31.823 -0.638 0.000 0.648 118 V HN 0.314 nan 8.190 nan 0.000 0.447 119 K N -0.559 119.552 120.400 -0.481 0.000 2.057 119 K HA -0.117 4.209 4.320 0.010 0.000 0.207 119 K C 2.185 178.668 176.600 -0.195 0.000 1.049 119 K CA 1.299 57.364 56.287 -0.370 0.000 0.931 119 K CB -0.256 31.924 32.500 -0.532 0.000 0.714 119 K HN 0.306 nan 8.250 nan 0.000 0.440 120 L N 0.539 121.648 121.223 -0.190 0.000 2.012 120 L HA -0.253 4.094 4.340 0.010 0.000 0.210 120 L C 2.656 179.441 176.870 -0.142 0.000 1.073 120 L CA 1.619 56.383 54.840 -0.128 0.000 0.748 120 L CB -0.358 41.645 42.059 -0.094 0.000 0.891 120 L HN 0.225 nan 8.230 nan 0.000 0.431 121 R N -0.752 119.634 120.500 -0.190 0.000 2.075 121 R HA -0.176 4.170 4.340 0.010 0.000 0.232 121 R C 1.849 177.870 176.300 -0.465 0.000 1.126 121 R CA 1.840 57.723 56.100 -0.361 0.000 0.963 121 R CB -0.183 29.826 30.300 -0.486 0.000 0.858 121 R HN 0.185 nan 8.270 nan 0.000 0.435 122 F N -0.042 119.861 119.950 -0.078 0.000 2.602 122 F HA 0.338 4.871 4.527 0.010 0.000 0.284 122 F C 0.593 176.349 175.800 -0.074 0.000 1.111 122 F CA -0.226 57.730 58.000 -0.074 0.000 1.405 122 F CB -0.034 38.922 39.000 -0.075 0.000 1.121 122 F HN -0.150 nan 8.300 nan 0.000 0.603 123 K N 0.479 120.924 120.400 0.075 0.000 2.447 123 K HA 0.329 4.656 4.320 0.010 0.000 0.281 123 K C 1.131 177.732 176.600 0.003 0.000 1.031 123 K CA 1.017 57.317 56.287 0.022 0.000 1.019 123 K CB 0.096 32.576 32.500 -0.032 0.000 0.918 123 K HN 0.400 nan 8.250 nan 0.000 0.476 124 G N 2.952 111.754 108.800 0.003 0.000 2.179 124 G HA2 -0.285 3.681 3.960 0.010 0.000 0.260 124 G HA3 -0.285 3.681 3.960 0.010 0.000 0.260 124 G C -0.315 174.579 174.900 -0.010 0.000 0.977 124 G CA 0.533 45.627 45.100 -0.010 0.000 0.641 124 G HN 0.576 nan 8.290 nan 0.000 0.533 125 K N 0.239 120.642 120.400 0.006 0.000 2.238 125 K HA 0.578 4.904 4.320 0.010 0.000 0.239 125 K C -0.862 175.727 176.600 -0.019 0.000 0.987 125 K CA -0.990 55.293 56.287 -0.007 0.000 0.857 125 K CB 1.105 33.600 32.500 -0.009 0.000 1.154 125 K HN 0.034 nan 8.250 nan 0.000 0.439 126 D N 1.241 121.609 120.400 -0.052 0.000 2.210 126 D HA 0.225 4.872 4.640 0.010 0.000 0.249 126 D C -0.616 175.582 176.300 -0.170 0.000 1.062 126 D CA -0.165 53.768 54.000 -0.111 0.000 0.891 126 D CB 1.296 42.040 40.800 -0.093 0.000 1.186 126 D HN 0.256 nan 8.370 nan 0.000 0.432 127 R N 1.145 121.423 120.500 -0.370 0.000 2.561 127 R HA 0.349 4.696 4.340 0.010 0.000 0.297 127 R C -0.877 175.098 176.300 -0.542 0.000 0.969 127 R CA -0.844 54.991 56.100 -0.443 0.000 0.879 127 R CB 1.419 31.385 30.300 -0.558 0.000 1.178 127 R HN 0.249 nan 8.270 nan 0.000 0.445 128 K N 2.566 122.747 120.400 -0.366 0.000 2.206 128 K HA 0.207 4.533 4.320 0.010 0.000 0.264 128 K C -1.202 175.163 176.600 -0.392 0.000 0.967 128 K CA -0.632 55.430 56.287 -0.375 0.000 0.844 128 K CB 1.528 33.794 32.500 -0.389 0.000 1.099 128 K HN 0.471 nan 8.250 nan 0.000 0.441 129 E N 3.658 123.699 120.200 -0.265 0.000 2.133 129 E HA 0.153 4.510 4.350 0.010 0.000 0.274 129 E C -0.699 175.767 176.600 -0.223 0.000 0.930 129 E CA -0.332 55.977 56.400 -0.151 0.000 0.770 129 E CB 0.626 30.389 29.700 0.104 0.000 1.104 129 E HN 0.604 nan 8.360 nan 0.000 0.403 130 Y N 2.310 122.604 120.300 -0.010 0.000 2.395 130 Y HA 0.221 4.775 4.550 0.008 0.000 0.293 130 Y C 1.463 177.298 175.900 -0.109 0.000 1.123 130 Y CA 0.943 59.008 58.100 -0.058 0.000 1.227 130 Y CB -0.150 38.289 38.460 -0.035 0.000 1.012 130 Y HN 0.566 nan 8.280 nan 0.000 0.552 131 G N -1.541 107.311 108.800 0.087 0.000 2.588 131 G HA2 0.233 4.200 3.960 0.010 0.000 0.281 131 G HA3 0.233 4.200 3.960 0.010 0.000 0.281 131 G C -1.107 173.750 174.900 -0.072 0.000 1.236 131 G CA -0.495 44.629 45.100 0.040 0.000 0.969 131 G HN 0.051 nan 8.290 nan 0.000 0.504 132 Y N -1.228 119.152 120.300 0.133 0.000 2.299 132 Y HA 0.432 4.986 4.550 0.007 0.000 0.335 132 Y C 0.876 176.828 175.900 0.087 0.000 1.287 132 Y CA 0.019 58.137 58.100 0.030 0.000 1.424 132 Y CB 0.961 39.334 38.460 -0.146 0.000 1.326 132 Y HN 0.116 nan 8.280 nan 0.000 0.567 133 I N 1.332 122.011 120.570 0.181 0.000 2.389 133 I HA 0.236 4.413 4.170 0.010 0.000 0.288 133 I C -0.659 175.525 176.117 0.112 0.000 0.999 133 I CA -0.483 60.882 61.300 0.108 0.000 1.129 133 I CB 1.345 39.310 38.000 -0.058 0.000 1.288 133 I HN 0.471 nan 8.210 nan 0.000 0.444 134 S N 4.239 120.047 115.700 0.180 0.000 2.499 134 S HA 0.600 5.076 4.470 0.010 0.000 0.279 134 S C 0.216 174.910 174.600 0.157 0.000 1.219 134 S CA -0.558 57.758 58.200 0.193 0.000 1.062 134 S CB 1.330 64.681 63.200 0.252 0.000 0.978 134 S HN 0.804 nan 8.310 nan 0.000 0.489 135 T N -0.618 114.038 114.554 0.171 0.000 2.696 135 T HA 0.767 5.123 4.350 0.010 0.000 0.291 135 T C -0.604 174.288 174.700 0.321 0.000 1.095 135 T CA -0.824 61.422 62.100 0.243 0.000 1.026 135 T CB 1.665 70.620 68.868 0.145 0.000 1.390 135 T HN 0.447 nan 8.240 nan 0.000 0.513 136 S N -0.844 115.119 115.700 0.438 0.000 2.548 136 S HA 0.518 4.994 4.470 0.010 0.000 0.286 136 S C 0.664 175.509 174.600 0.409 0.000 1.098 136 S CA -0.968 57.446 58.200 0.356 0.000 0.930 136 S CB 1.328 64.672 63.200 0.240 0.000 1.070 136 S HN 0.754 nan 8.310 nan 0.000 0.480 137 L N 2.976 124.392 121.223 0.323 0.000 2.275 137 L HA 0.158 4.504 4.340 0.010 0.000 0.215 137 L C -0.103 177.015 176.870 0.413 0.000 1.119 137 L CA 0.801 55.828 54.840 0.312 0.000 0.790 137 L CB 0.166 42.309 42.059 0.140 0.000 0.919 137 L HN 0.461 nan 8.230 nan 0.000 0.443 138 V N -1.198 118.900 119.914 0.307 0.000 2.962 138 V HA 0.219 4.345 4.120 0.010 0.000 0.313 138 V C -0.225 175.750 176.094 -0.199 0.000 1.099 138 V CA -0.969 61.397 62.300 0.110 0.000 0.971 138 V CB 1.996 33.821 31.823 0.003 0.000 1.028 138 V HN -0.010 nan 8.190 nan 0.000 0.430 139 N N 2.302 120.541 118.700 -0.768 0.000 2.739 139 N HA 0.302 5.048 4.740 0.010 0.000 0.266 139 N C 0.182 175.489 175.510 -0.337 0.000 1.168 139 N CA 0.313 52.944 53.050 -0.699 0.000 1.055 139 N CB 0.554 38.446 38.487 -0.991 0.000 1.393 139 N HN 0.900 nan 8.380 nan 0.000 0.514 140 G N -0.028 108.568 108.800 -0.340 0.000 2.531 140 G HA2 0.161 4.127 3.960 0.010 0.000 0.281 140 G HA3 0.161 4.127 3.960 0.010 0.000 0.281 140 G C 0.938 175.679 174.900 -0.265 0.000 1.382 140 G CA -0.111 44.815 45.100 -0.289 0.000 1.045 140 G HN 0.434 nan 8.290 nan 0.000 0.533 141 S N -1.058 114.520 115.700 -0.205 0.000 2.447 141 S HA 0.023 4.499 4.470 0.010 0.000 0.233 141 S C 2.395 176.911 174.600 -0.139 0.000 1.006 141 S CA 1.312 59.431 58.200 -0.136 0.000 0.957 141 S CB -0.320 62.822 63.200 -0.097 0.000 0.773 141 S HN 0.929 nan 8.310 nan 0.000 0.507 142 A N 1.047 123.715 122.820 -0.253 0.000 2.019 142 A HA 0.111 4.437 4.320 0.010 0.000 0.219 142 A C 1.580 179.169 177.584 0.010 0.000 1.164 142 A CA 1.121 53.047 52.037 -0.186 0.000 0.644 142 A CB -0.788 18.036 19.000 -0.293 0.000 0.805 142 A HN 0.568 nan 8.150 nan 0.000 0.449 143 F N -0.263 119.673 119.950 -0.023 0.000 2.776 143 F HA 0.432 4.965 4.527 0.010 0.000 0.300 143 F C 1.501 177.282 175.800 -0.032 0.000 1.116 143 F CA -0.767 57.219 58.000 -0.023 0.000 1.375 143 F CB -1.072 37.913 39.000 -0.025 0.000 1.109 143 F HN 0.161 nan 8.300 nan 0.000 0.585 144 A N 0.099 122.984 122.820 0.108 0.000 2.511 144 A HA 0.425 4.751 4.320 0.010 0.000 0.242 144 A C 1.632 179.248 177.584 0.054 0.000 1.069 144 A CA 0.862 52.929 52.037 0.050 0.000 0.763 144 A CB -0.593 18.410 19.000 0.005 0.000 1.001 144 A HN 0.907 nan 8.150 nan 0.000 0.498 145 G N 1.661 110.483 108.800 0.036 0.000 2.253 145 G HA2 -0.216 3.750 3.960 0.010 0.000 0.251 145 G HA3 -0.216 3.750 3.960 0.010 0.000 0.251 145 G C 0.475 175.394 174.900 0.031 0.000 0.998 145 G CA 0.296 45.414 45.100 0.029 0.000 0.621 145 G HN 0.837 nan 8.290 nan 0.000 0.524 146 R N 0.979 121.506 120.500 0.044 0.000 2.340 146 R HA 0.314 4.660 4.340 0.010 0.000 0.300 146 R C -1.376 174.918 176.300 -0.010 0.000 1.069 146 R CA -1.083 55.028 56.100 0.018 0.000 0.984 146 R CB 1.339 31.642 30.300 0.004 0.000 1.003 146 R HN 0.193 nan 8.270 nan 0.000 0.459 147 P HA 0.024 nan 4.420 nan 0.000 0.229 147 P C 0.233 177.506 177.300 -0.044 0.000 1.160 147 P CA 1.036 64.123 63.100 -0.022 0.000 0.777 147 P CB 0.575 32.274 31.700 -0.001 0.000 0.814 148 I N 0.958 121.486 120.570 -0.069 0.000 2.418 148 I HA 0.309 4.485 4.170 0.010 0.000 0.287 148 I C -0.238 175.763 176.117 -0.192 0.000 1.008 148 I CA -0.971 60.261 61.300 -0.113 0.000 1.104 148 I CB 2.170 40.105 38.000 -0.107 0.000 1.264 148 I HN -0.282 nan 8.210 nan 0.000 0.438 149 I N 5.039 125.501 120.570 -0.179 0.000 2.406 149 I HA 0.342 4.518 4.170 0.010 0.000 0.290 149 I C 0.016 175.986 176.117 -0.246 0.000 0.999 149 I CA -0.305 60.873 61.300 -0.202 0.000 1.124 149 I CB 1.769 39.721 38.000 -0.081 0.000 1.289 149 I HN 0.471 nan 8.210 nan 0.000 0.441 150 T N 6.490 120.830 114.554 -0.358 0.000 2.794 150 T HA 0.407 4.763 4.350 0.010 0.000 0.280 150 T C 0.063 174.500 174.700 -0.438 0.000 0.987 150 T CA -0.752 61.039 62.100 -0.515 0.000 0.993 150 T CB 1.485 69.840 68.868 -0.855 0.000 0.939 150 T HN 0.344 nan 8.240 nan 0.000 0.449 151 K N 2.686 122.808 120.400 -0.463 0.000 2.389 151 K HA 0.405 4.732 4.320 0.010 0.000 0.261 151 K C -1.106 175.197 176.600 -0.494 0.000 1.014 151 K CA -0.459 55.567 56.287 -0.435 0.000 0.920 151 K CB 0.920 33.240 32.500 -0.300 0.000 1.149 151 K HN 0.431 nan 8.250 nan 0.000 0.444 152 F N 2.328 122.060 119.950 -0.363 0.000 2.404 152 F HA 0.255 4.790 4.527 0.013 0.000 0.345 152 F C 0.709 176.329 175.800 -0.299 0.000 1.110 152 F CA -0.490 57.326 58.000 -0.306 0.000 1.130 152 F CB 1.046 39.897 39.000 -0.249 0.000 1.129 152 F HN 0.097 nan 8.300 nan 0.000 0.500 153 K N 3.358 123.667 120.400 -0.151 0.000 2.253 153 K HA 0.513 4.839 4.320 0.010 0.000 0.277 153 K C -1.140 175.486 176.600 0.044 0.000 1.053 153 K CA -0.523 55.517 56.287 -0.412 0.000 0.892 153 K CB 1.564 33.515 32.500 -0.915 0.000 1.102 153 K HN 0.314 nan 8.250 nan 0.000 0.469 154 V N 5.501 125.578 119.914 0.271 0.000 2.409 154 V HA 0.280 4.406 4.120 0.010 0.000 0.291 154 V C 0.034 176.414 176.094 0.475 0.000 1.020 154 V CA -0.926 61.582 62.300 0.348 0.000 0.848 154 V CB 1.201 33.157 31.823 0.223 0.000 0.990 154 V HN 0.642 nan 8.190 nan 0.000 0.430 155 L N 3.075 124.519 121.223 0.368 0.000 2.417 155 L HA 0.343 4.689 4.340 0.010 0.000 0.268 155 L C 0.660 177.600 176.870 0.116 0.000 1.158 155 L CA -0.339 54.615 54.840 0.190 0.000 0.819 155 L CB 0.516 42.618 42.059 0.072 0.000 1.112 155 L HN 0.603 nan 8.230 nan 0.000 0.458 156 D N 1.602 122.026 120.400 0.041 0.000 2.533 156 D HA 0.134 4.780 4.640 0.010 0.000 0.236 156 D C 1.017 177.354 176.300 0.061 0.000 1.137 156 D CA 1.508 55.542 54.000 0.056 0.000 0.867 156 D CB 0.904 41.705 40.800 0.001 0.000 1.170 156 D HN 0.716 nan 8.370 nan 0.000 0.474 157 G N 2.549 111.401 108.800 0.088 0.000 2.234 157 G HA2 -0.243 3.724 3.960 0.010 0.000 0.235 157 G HA3 -0.243 3.724 3.960 0.010 0.000 0.235 157 G C 0.464 175.413 174.900 0.082 0.000 0.997 157 G CA 0.347 45.492 45.100 0.074 0.000 0.623 157 G HN 0.674 nan 8.290 nan 0.000 0.514 158 S N 1.310 117.069 115.700 0.098 0.000 2.572 158 S HA 0.411 4.888 4.470 0.010 0.000 0.279 158 S C 0.549 175.211 174.600 0.103 0.000 1.341 158 S CA -0.144 58.111 58.200 0.091 0.000 1.043 158 S CB 1.049 64.313 63.200 0.107 0.000 0.887 158 S HN 0.468 nan 8.310 nan 0.000 0.516 159 K N 1.707 122.149 120.400 0.071 0.000 2.447 159 K HA 0.407 4.733 4.320 0.010 0.000 0.281 159 K C -0.245 176.450 176.600 0.159 0.000 1.031 159 K CA 0.114 56.471 56.287 0.116 0.000 1.019 159 K CB 0.301 32.812 32.500 0.019 0.000 0.918 159 K HN 0.681 nan 8.250 nan 0.000 0.476 160 A N 1.946 124.959 122.820 0.322 0.000 2.560 160 A HA 0.541 4.867 4.320 0.010 0.000 0.300 160 A C -0.851 176.923 177.584 0.316 0.000 1.062 160 A CA -0.589 51.660 52.037 0.355 0.000 0.767 160 A CB 1.437 20.585 19.000 0.248 0.000 1.288 160 A HN 0.700 nan 8.150 nan 0.000 0.396 161 G N 0.415 109.383 108.800 0.280 0.000 2.609 161 G HA2 0.537 4.503 3.960 0.010 0.000 0.308 161 G HA3 0.537 4.503 3.960 0.010 0.000 0.308 161 G C -1.135 173.953 174.900 0.314 0.000 1.369 161 G CA -0.510 44.666 45.100 0.127 0.000 0.958 161 G HN 1.029 nan 8.290 nan 0.000 0.499 162 Y N 4.052 124.602 120.300 0.417 0.000 2.531 162 Y HA 0.361 4.916 4.550 0.009 0.000 0.347 162 Y C 1.278 177.370 175.900 0.321 0.000 1.024 162 Y CA -0.549 57.745 58.100 0.323 0.000 1.306 162 Y CB 0.686 39.316 38.460 0.283 0.000 1.149 162 Y HN 0.515 nan 8.280 nan 0.000 0.527 163 I N 1.383 121.836 120.570 -0.195 0.000 4.009 163 I HA 0.320 4.496 4.170 0.010 0.000 0.331 163 I C 1.257 177.132 176.117 -0.404 0.000 1.462 163 I CA -0.057 61.146 61.300 -0.161 0.000 1.117 163 I CB 0.441 38.421 38.000 -0.034 0.000 1.091 163 I HN 0.445 nan 8.210 nan 0.000 0.410 164 E N 3.103 122.868 120.200 -0.726 0.000 2.130 164 E HA -0.136 4.220 4.350 0.010 0.000 0.196 164 E C -0.615 175.741 176.600 -0.407 0.000 0.998 164 E CA 2.151 58.226 56.400 -0.540 0.000 0.806 164 E CB -1.194 28.116 29.700 -0.650 0.000 0.738 164 E HN 0.398 nan 8.360 nan 0.000 0.459 165 P HA -0.124 nan 4.420 nan 0.000 0.219 165 P C 1.338 178.391 177.300 -0.411 0.000 1.146 165 P CA 1.610 64.378 63.100 -0.554 0.000 0.808 165 P CB -0.186 30.843 31.700 -1.118 0.000 0.779 166 I N -4.343 115.996 120.570 -0.385 0.000 3.526 166 I HA 0.118 4.295 4.170 0.010 0.000 0.294 166 I C 0.277 176.331 176.117 -0.105 0.000 1.229 166 I CA 0.052 61.255 61.300 -0.162 0.000 1.408 166 I CB -0.791 37.190 38.000 -0.033 0.000 1.127 166 I HN -0.183 nan 8.210 nan 0.000 0.439 167 S N 3.905 119.531 115.700 -0.125 0.000 2.589 167 S HA 0.068 4.544 4.470 0.010 0.000 0.306 167 S C 0.907 175.470 174.600 -0.062 0.000 1.221 167 S CA 0.056 58.212 58.200 -0.073 0.000 1.159 167 S CB -1.012 62.152 63.200 -0.060 0.000 0.990 167 S HN 0.593 nan 8.310 nan 0.000 0.514 174 E N 1.377 121.462 120.200 -0.191 0.000 2.376 174 E HA 0.457 4.813 4.350 0.010 0.000 0.266 174 E C -0.981 175.524 176.600 -0.158 0.000 1.009 174 E CA -0.043 56.285 56.400 -0.119 0.000 0.902 174 E CB 0.926 30.570 29.700 -0.094 0.000 0.972 174 E HN 0.295 nan 8.360 nan 0.000 0.439 175 V N 5.976 125.924 119.914 0.057 0.000 2.588 175 V HA 0.297 4.423 4.120 0.010 0.000 0.304 175 V C -0.592 175.581 176.094 0.133 0.000 1.042 175 V CA -0.862 61.523 62.300 0.142 0.000 0.877 175 V CB 1.600 33.587 31.823 0.272 0.000 0.996 175 V HN 0.592 nan 8.190 nan 0.000 0.425 176 L N 5.697 127.005 121.223 0.141 0.000 2.309 176 L HA 0.651 4.998 4.340 0.010 0.000 0.282 176 L C -0.619 176.450 176.870 0.331 0.000 1.036 176 L CA 0.118 55.063 54.840 0.174 0.000 0.806 176 L CB 1.363 43.461 42.059 0.065 0.000 1.220 176 L HN 0.526 nan 8.230 nan 0.000 0.429 177 L N 5.850 127.182 121.223 0.180 0.000 2.334 177 L HA 0.604 4.950 4.340 0.010 0.000 0.272 177 L C -2.063 174.702 176.870 -0.175 0.000 1.020 177 L CA -2.047 52.786 54.840 -0.011 0.000 0.812 177 L CB 1.563 43.517 42.059 -0.176 0.000 1.264 177 L HN 0.480 nan 8.230 nan 0.000 0.439 178 P HA 0.055 nan 4.420 nan 0.000 0.271 178 P C -1.044 176.081 177.300 -0.292 0.000 1.233 178 P CA -0.388 62.264 63.100 -0.747 0.000 0.789 178 P CB 0.329 31.576 31.700 -0.754 0.000 0.951 179 R N -0.130 120.121 120.500 -0.415 0.000 2.707 179 R HA 0.336 4.682 4.340 0.010 0.000 0.270 179 R C -0.029 176.123 176.300 -0.246 0.000 1.083 179 R CA -0.373 55.422 56.100 -0.508 0.000 1.182 179 R CB -0.556 29.203 30.300 -0.903 0.000 1.084 179 R HN 0.391 nan 8.270 nan 0.000 0.528 180 S N -0.563 115.045 115.700 -0.154 0.000 3.587 180 S HA -0.167 4.310 4.470 0.010 0.000 0.337 180 S C -0.342 174.187 174.600 -0.119 0.000 1.119 180 S CA 1.073 59.207 58.200 -0.110 0.000 0.976 180 S CB -1.302 61.889 63.200 -0.016 0.000 0.922 180 S HN 0.694 nan 8.310 nan 0.000 0.503 181 S N 1.158 116.794 115.700 -0.106 0.000 2.592 181 S HA 0.514 4.991 4.470 0.010 0.000 0.271 181 S C 0.594 175.178 174.600 -0.027 0.000 1.326 181 S CA -0.110 58.062 58.200 -0.048 0.000 1.024 181 S CB 1.122 64.312 63.200 -0.016 0.000 0.921 181 S HN 0.426 nan 8.310 nan 0.000 0.527 182 T N 2.810 117.371 114.554 0.013 0.000 2.848 182 T HA 0.581 4.937 4.350 0.010 0.000 0.285 182 T C -1.339 173.421 174.700 0.099 0.000 0.995 182 T CA -0.471 61.603 62.100 -0.044 0.000 0.970 182 T CB 0.639 69.469 68.868 -0.064 0.000 0.976 182 T HN 0.557 nan 8.240 nan 0.000 0.441 183 Y N -0.822 119.499 120.300 0.034 0.000 2.524 183 Y HA 0.763 5.319 4.550 0.009 0.000 0.347 183 Y C -0.276 175.618 175.900 -0.010 0.000 1.005 183 Y CA -1.252 56.873 58.100 0.041 0.000 1.025 183 Y CB 0.834 39.389 38.460 0.159 0.000 1.275 183 Y HN 0.362 nan 8.280 nan 0.000 0.460 184 T N 4.166 118.765 114.554 0.075 0.000 2.771 184 T HA 0.407 4.763 4.350 0.010 0.000 0.291 184 T C 0.002 174.731 174.700 0.049 0.000 0.954 184 T CA -0.383 61.713 62.100 -0.006 0.000 1.045 184 T CB 0.304 69.123 68.868 -0.081 0.000 0.917 184 T HN 0.561 nan 8.240 nan 0.000 0.484 185 I N 3.736 124.344 120.570 0.064 0.000 2.329 185 I HA 0.051 4.227 4.170 0.010 0.000 0.295 185 I C 1.619 177.732 176.117 -0.006 0.000 1.109 185 I CA -0.120 61.215 61.300 0.058 0.000 1.297 185 I CB 0.785 38.845 38.000 0.099 0.000 1.433 185 I HN 0.768 nan 8.210 nan 0.000 0.509 186 S N 3.128 118.796 115.700 -0.054 0.000 2.458 186 S HA 0.075 4.551 4.470 0.010 0.000 0.223 186 S C 0.418 174.994 174.600 -0.041 0.000 1.019 186 S CA 0.112 58.275 58.200 -0.062 0.000 0.937 186 S CB 0.241 63.379 63.200 -0.102 0.000 0.788 186 S HN 0.650 nan 8.310 nan 0.000 0.511 187 D N -0.417 119.959 120.400 -0.040 0.000 2.654 187 D HA 0.543 5.189 4.640 0.010 0.000 0.231 187 D C -1.644 174.659 176.300 0.004 0.000 1.239 187 D CA -0.359 53.633 54.000 -0.014 0.000 0.790 187 D CB 1.903 42.694 40.800 -0.016 0.000 1.480 187 D HN 0.212 nan 8.370 nan 0.000 0.442 188 M N 2.063 121.700 119.600 0.061 0.000 2.271 188 M HA 0.330 4.816 4.480 0.010 0.000 0.285 188 M C -1.153 175.335 176.300 0.313 0.000 1.059 188 M CA -0.725 54.668 55.300 0.155 0.000 0.940 188 M CB 2.484 35.172 32.600 0.147 0.000 1.636 188 M HN 0.277 nan 8.290 nan 0.000 0.460 189 Q N 2.910 122.841 119.800 0.219 0.000 2.416 189 Q HA 0.721 5.068 4.340 0.010 0.000 0.281 189 Q C -1.494 174.400 176.000 -0.178 0.000 1.067 189 Q CA -0.959 54.908 55.803 0.106 0.000 0.809 189 Q CB 2.542 31.305 28.738 0.040 0.000 1.418 189 Q HN 0.730 nan 8.270 nan 0.000 0.411 190 I N 1.921 122.258 120.570 -0.388 0.000 2.416 190 I HA 0.352 4.528 4.170 0.010 0.000 0.288 190 I C 0.451 176.443 176.117 -0.209 0.000 1.051 190 I CA -0.448 60.585 61.300 -0.446 0.000 1.375 190 I CB 1.379 39.064 38.000 -0.525 0.000 1.407 190 I HN 0.809 nan 8.210 nan 0.000 0.516 191 A N 8.447 131.169 122.820 -0.163 0.000 2.425 191 A HA 0.251 4.578 4.320 0.010 0.000 0.242 191 A C -1.564 175.970 177.584 -0.083 0.000 1.077 191 A CA -0.942 51.037 52.037 -0.096 0.000 0.781 191 A CB -0.274 18.680 19.000 -0.076 0.000 1.020 191 A HN 0.581 nan 8.150 nan 0.000 0.494 192 P HA -0.187 nan 4.420 nan 0.000 0.217 192 P C 0.811 178.084 177.300 -0.044 0.000 1.148 192 P CA 1.807 64.880 63.100 -0.045 0.000 0.828 192 P CB -0.123 31.558 31.700 -0.031 0.000 0.783 193 N N -1.525 117.148 118.700 -0.045 0.000 2.550 193 N HA -0.109 4.637 4.740 0.010 0.000 0.186 193 N C 0.602 176.083 175.510 -0.049 0.000 1.110 193 N CA 0.421 53.447 53.050 -0.040 0.000 0.912 193 N CB -1.377 37.090 38.487 -0.034 0.000 0.968 193 N HN -0.016 nan 8.380 nan 0.000 0.448 194 N N -0.457 118.202 118.700 -0.068 0.000 2.708 194 N HA -0.189 4.558 4.740 0.010 0.000 0.251 194 N C -0.433 175.029 175.510 -0.081 0.000 1.123 194 N CA 0.911 53.910 53.050 -0.085 0.000 0.739 194 N CB -0.556 37.891 38.487 -0.066 0.000 1.113 194 N HN 0.585 nan 8.380 nan 0.000 0.561 195 K N 0.008 120.366 120.400 -0.071 0.000 2.438 195 K HA 0.200 4.526 4.320 0.010 0.000 0.206 195 K C -0.054 176.509 176.600 -0.062 0.000 1.081 195 K CA 0.161 56.414 56.287 -0.056 0.000 1.053 195 K CB 0.810 33.289 32.500 -0.035 0.000 0.908 195 K HN 0.280 nan 8.250 nan 0.000 0.556 196 Q N 0.474 120.221 119.800 -0.087 0.000 2.416 196 Q HA 0.483 4.829 4.340 0.010 0.000 0.281 196 Q C -1.119 174.800 176.000 -0.135 0.000 1.067 196 Q CA -0.674 55.077 55.803 -0.087 0.000 0.809 196 Q CB 2.919 31.618 28.738 -0.064 0.000 1.418 196 Q HN 0.030 nan 8.270 nan 0.000 0.411 197 I N 2.350 122.849 120.570 -0.117 0.000 2.378 197 I HA 0.409 4.586 4.170 0.010 0.000 0.291 197 I C -0.613 175.453 176.117 -0.084 0.000 0.992 197 I CA -0.614 60.609 61.300 -0.129 0.000 1.154 197 I CB 1.290 39.266 38.000 -0.040 0.000 1.315 197 I HN 0.392 nan 8.210 nan 0.000 0.448 198 I N 7.305 127.831 120.570 -0.073 0.000 2.330 198 I HA 0.397 4.573 4.170 0.010 0.000 0.289 198 I C -0.227 175.854 176.117 -0.059 0.000 1.001 198 I CA -0.437 60.822 61.300 -0.068 0.000 1.193 198 I CB 1.131 39.102 38.000 -0.048 0.000 1.345 198 I HN 0.358 nan 8.210 nan 0.000 0.461 199 I N 5.570 126.067 120.570 -0.122 0.000 2.359 199 I HA 0.274 4.450 4.170 0.010 0.000 0.294 199 I C 0.001 175.983 176.117 -0.226 0.000 0.987 199 I CA -0.301 60.911 61.300 -0.147 0.000 1.225 199 I CB 1.757 39.641 38.000 -0.193 0.000 1.366 199 I HN 0.478 nan 8.210 nan 0.000 0.466 200 T N 5.609 120.054 114.554 -0.183 0.000 2.756 200 T HA 0.619 4.975 4.350 0.010 0.000 0.290 200 T C -0.168 174.384 174.700 -0.248 0.000 0.985 200 T CA -0.524 61.440 62.100 -0.227 0.000 0.955 200 T CB 1.258 70.032 68.868 -0.157 0.000 0.930 200 T HN 0.676 nan 8.240 nan 0.000 0.451 201 A N 3.933 126.531 122.820 -0.369 0.000 2.342 201 A HA 0.795 5.121 4.320 0.010 0.000 0.323 201 A C -0.597 176.863 177.584 -0.206 0.000 1.125 201 A CA -0.817 51.046 52.037 -0.290 0.000 0.785 201 A CB 0.748 19.349 19.000 -0.665 0.000 1.221 201 A HN 0.856 nan 8.150 nan 0.000 0.463 202 L N 3.015 124.132 121.223 -0.177 0.000 2.277 202 L HA 0.361 4.707 4.340 0.010 0.000 0.284 202 L C -0.495 176.327 176.870 -0.079 0.000 1.028 202 L CA -0.715 53.887 54.840 -0.396 0.000 0.835 202 L CB 1.143 42.596 42.059 -1.010 0.000 1.215 202 L HN 0.674 nan 8.230 nan 0.000 0.425 203 L N 4.708 126.023 121.223 0.153 0.000 2.418 203 L HA 0.189 4.536 4.340 0.010 0.000 0.274 203 L C 0.224 177.256 176.870 0.270 0.000 1.135 203 L CA 0.299 55.287 54.840 0.247 0.000 0.870 203 L CB 0.258 42.433 42.059 0.193 0.000 1.154 203 L HN 0.437 nan 8.230 nan 0.000 0.462 204 K N 4.677 125.201 120.400 0.208 0.000 2.295 204 K HA 0.298 4.624 4.320 0.010 0.000 0.270 204 K C 0.114 176.805 176.600 0.152 0.000 1.011 204 K CA -0.706 55.700 56.287 0.198 0.000 0.953 204 K CB 0.608 33.179 32.500 0.119 0.000 0.956 204 K HN 0.509 nan 8.250 nan 0.000 0.477 205 R N 0.000 120.585 120.500 0.141 0.000 2.786 205 R HA 0.000 4.346 4.340 0.010 0.000 0.208 205 R CA 0.000 56.153 56.100 0.089 0.000 0.921 205 R CB 0.000 30.346 30.300 0.077 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535