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 1yed_1_H DATA FIRST_RESID 1 DATA SEQUENCE AVKLQQSGPE LVRPGTSVKL ScKTSGYIFT SYWIHWLKQS SGQGLEWIAR DATA SEQUENCE IPGTGGTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFTTM DATA SEQUENCE DYWGQGTLVT VSSXXAKTTP PSVYPLAPGS AAQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSPR PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.504 177.584 -0.133 0.000 1.274 1 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 V N 3.291 123.038 119.914 -0.278 0.000 2.432 2 V HA 0.574 4.693 4.120 -0.001 0.000 0.275 2 V C 0.004 175.893 176.094 -0.342 0.000 1.043 2 V CA -0.363 61.685 62.300 -0.421 0.000 0.925 2 V CB 1.166 32.358 31.823 -1.051 0.000 0.985 2 V HN 0.728 nan 8.190 nan 0.000 0.466 3 K N 4.504 124.807 120.400 -0.162 0.000 2.468 3 K HA 0.656 4.975 4.320 -0.001 0.000 0.252 3 K C -1.644 174.948 176.600 -0.014 0.000 0.932 3 K CA -0.748 55.496 56.287 -0.072 0.000 0.794 3 K CB 2.840 35.313 32.500 -0.046 0.000 1.241 3 K HN 0.415 nan 8.250 nan 0.000 0.428 4 L N 2.612 123.848 121.223 0.022 0.000 2.343 4 L HA 0.353 4.692 4.340 -0.001 0.000 0.278 4 L C -0.635 176.256 176.870 0.034 0.000 0.996 4 L CA -0.185 54.677 54.840 0.037 0.000 0.831 4 L CB 1.797 43.887 42.059 0.053 0.000 1.232 4 L HN 0.420 nan 8.230 nan 0.000 0.413 5 Q N 3.407 123.214 119.800 0.011 0.000 2.331 5 Q HA 0.560 4.899 4.340 -0.001 0.000 0.267 5 Q C -1.091 174.921 176.000 0.020 0.000 1.006 5 Q CA -0.657 55.157 55.803 0.018 0.000 0.818 5 Q CB 2.607 31.346 28.738 0.001 0.000 1.276 5 Q HN 0.516 nan 8.270 nan 0.000 0.450 6 Q N 0.508 120.336 119.800 0.048 0.000 2.241 6 Q HA 0.433 4.772 4.340 -0.001 0.000 0.262 6 Q C -0.301 175.741 176.000 0.070 0.000 1.014 6 Q CA -0.616 55.230 55.803 0.072 0.000 0.885 6 Q CB 1.981 30.783 28.738 0.105 0.000 1.311 6 Q HN 0.581 nan 8.270 nan 0.000 0.461 7 S N -0.457 115.299 115.700 0.093 0.000 2.587 7 S HA 0.269 4.739 4.470 -0.001 0.000 0.260 7 S C 0.243 174.875 174.600 0.052 0.000 1.353 7 S CA 0.031 58.275 58.200 0.074 0.000 0.995 7 S CB 0.189 63.446 63.200 0.095 0.000 0.912 7 S HN 0.637 nan 8.310 nan 0.000 0.568 8 G N 1.109 109.927 108.800 0.029 0.000 2.547 8 G HA2 0.496 4.455 3.960 -0.001 0.000 0.291 8 G HA3 0.496 4.455 3.960 -0.001 0.000 0.291 8 G C -2.842 172.057 174.900 -0.001 0.000 1.211 8 G CA -1.509 43.595 45.100 0.006 0.000 0.950 8 G HN 0.597 nan 8.290 nan 0.000 0.504 9 P HA 0.116 nan 4.420 nan 0.000 0.260 9 P C -0.335 176.937 177.300 -0.045 0.000 1.207 9 P CA 0.362 63.437 63.100 -0.041 0.000 0.780 9 P CB 0.577 32.229 31.700 -0.079 0.000 0.789 10 E N 2.716 122.904 120.200 -0.020 0.000 2.266 10 E HA 0.367 4.716 4.350 -0.001 0.000 0.277 10 E C -0.478 176.110 176.600 -0.021 0.000 1.018 10 E CA -0.604 55.785 56.400 -0.018 0.000 0.840 10 E CB 1.531 31.229 29.700 -0.003 0.000 1.082 10 E HN 0.387 nan 8.360 nan 0.000 0.395 11 L N 3.509 124.719 121.223 -0.021 0.000 2.372 11 L HA 0.417 4.756 4.340 -0.001 0.000 0.274 11 L C -0.978 175.902 176.870 0.017 0.000 0.988 11 L CA -0.814 54.022 54.840 -0.008 0.000 0.833 11 L CB 1.316 43.362 42.059 -0.021 0.000 1.236 11 L HN 0.296 nan 8.230 nan 0.000 0.410 12 V N 1.886 121.820 119.914 0.033 0.000 2.823 12 V HA 0.673 4.792 4.120 -0.001 0.000 0.312 12 V C -0.466 175.658 176.094 0.050 0.000 1.072 12 V CA -1.080 61.240 62.300 0.033 0.000 0.937 12 V CB 1.864 33.699 31.823 0.020 0.000 1.013 12 V HN 0.685 nan 8.190 nan 0.000 0.430 13 R N 2.346 122.872 120.500 0.043 0.000 2.441 13 R HA 0.498 4.838 4.340 -0.001 0.000 0.284 13 R C -2.596 173.727 176.300 0.038 0.000 1.070 13 R CA -2.518 53.610 56.100 0.047 0.000 1.047 13 R CB -0.006 30.317 30.300 0.038 0.000 1.016 13 R HN 0.541 nan 8.270 nan 0.000 0.477 14 P HA -0.036 nan 4.420 nan 0.000 0.267 14 P C 0.797 178.111 177.300 0.023 0.000 1.201 14 P CA 0.977 64.098 63.100 0.035 0.000 0.775 14 P CB 0.447 32.169 31.700 0.037 0.000 0.854 15 G N 0.096 108.907 108.800 0.018 0.000 2.302 15 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.263 15 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.263 15 G C 0.697 175.599 174.900 0.003 0.000 0.995 15 G CA 0.997 46.102 45.100 0.009 0.000 0.622 15 G HN 0.835 nan 8.290 nan 0.000 0.538 16 T N -2.479 112.078 114.554 0.005 0.000 3.225 16 T HA 0.668 5.018 4.350 -0.001 0.000 0.347 16 T C 0.503 175.196 174.700 -0.012 0.000 1.254 16 T CA 0.842 62.941 62.100 -0.003 0.000 0.950 16 T CB 1.595 70.464 68.868 0.001 0.000 1.873 16 T HN 1.474 nan 8.240 nan 0.000 0.563 17 S N -1.281 114.408 115.700 -0.019 0.000 2.570 17 S HA 0.641 5.110 4.470 -0.001 0.000 0.270 17 S C -1.472 173.104 174.600 -0.041 0.000 1.149 17 S CA -0.515 57.664 58.200 -0.034 0.000 0.837 17 S CB 1.262 64.437 63.200 -0.042 0.000 1.124 17 S HN 1.175 nan 8.310 nan 0.000 0.465 18 V N 1.031 120.909 119.914 -0.060 0.000 3.078 18 V HA 0.743 4.862 4.120 -0.001 0.000 0.311 18 V C -0.903 175.139 176.094 -0.088 0.000 1.138 18 V CA -0.999 61.263 62.300 -0.064 0.000 1.007 18 V CB 1.923 33.708 31.823 -0.063 0.000 1.045 18 V HN 0.919 nan 8.190 nan 0.000 0.432 19 K N 2.271 122.633 120.400 -0.064 0.000 2.545 19 K HA 0.661 4.980 4.320 -0.001 0.000 0.252 19 K C -1.420 175.182 176.600 0.004 0.000 0.948 19 K CA -0.603 55.650 56.287 -0.057 0.000 0.827 19 K CB 1.569 34.041 32.500 -0.047 0.000 1.128 19 K HN 0.788 nan 8.250 nan 0.000 0.429 20 L N 1.968 123.166 121.223 -0.041 0.000 2.416 20 L HA 0.499 4.838 4.340 -0.001 0.000 0.262 20 L C 0.245 177.232 176.870 0.195 0.000 1.093 20 L CA -0.755 54.115 54.840 0.050 0.000 0.801 20 L CB 1.544 43.594 42.059 -0.014 0.000 1.191 20 L HN 0.721 nan 8.230 nan 0.000 0.459 21 S N -0.672 115.186 115.700 0.262 0.000 2.546 21 S HA 0.517 4.986 4.470 -0.001 0.000 0.274 21 S C -1.155 173.553 174.600 0.180 0.000 1.121 21 S CA -0.841 57.453 58.200 0.156 0.000 0.887 21 S CB 1.747 64.955 63.200 0.012 0.000 1.094 21 S HN 0.695 nan 8.310 nan 0.000 0.474 22 c N 3.406 122.050 118.600 0.073 0.000 2.407 22 c HA 0.634 5.204 4.570 -0.001 0.000 0.328 22 c C -0.402 173.641 174.090 -0.078 0.000 1.137 22 c CA -0.480 55.840 56.329 -0.015 0.000 1.390 22 c CB -0.150 42.261 42.510 -0.165 0.000 1.989 22 c HN 1.010 nan 8.230 nan 0.000 0.432 23 K N 4.927 125.274 120.400 -0.088 0.000 2.253 23 K HA 0.429 4.748 4.320 -0.001 0.000 0.277 23 K C 0.411 176.953 176.600 -0.097 0.000 1.053 23 K CA 0.097 56.301 56.287 -0.138 0.000 0.892 23 K CB 0.956 33.383 32.500 -0.121 0.000 1.102 23 K HN 0.854 nan 8.250 nan 0.000 0.469 24 T N 0.248 114.722 114.554 -0.133 0.000 2.902 24 T HA 0.543 4.892 4.350 -0.001 0.000 0.280 24 T C -0.267 174.344 174.700 -0.150 0.000 0.992 24 T CA -0.696 61.373 62.100 -0.051 0.000 1.015 24 T CB 1.269 70.196 68.868 0.098 0.000 1.044 24 T HN 0.572 nan 8.240 nan 0.000 0.520 25 S N -1.104 114.536 115.700 -0.100 0.000 2.578 25 S HA 0.646 5.115 4.470 -0.001 0.000 0.285 25 S C 0.493 175.050 174.600 -0.071 0.000 1.126 25 S CA -0.326 57.801 58.200 -0.121 0.000 0.878 25 S CB 0.977 64.120 63.200 -0.096 0.000 1.091 25 S HN 2.244 nan 8.310 nan 0.000 0.450 26 G N 0.564 109.318 108.800 -0.077 0.000 2.232 26 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.226 26 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.226 26 G C -0.276 174.643 174.900 0.031 0.000 0.996 26 G CA 0.662 45.739 45.100 -0.038 0.000 0.626 26 G HN 2.121 nan 8.290 nan 0.000 0.509 27 Y N -1.053 119.195 120.300 -0.087 0.000 2.669 27 Y HA 0.795 5.344 4.550 -0.001 0.000 0.335 27 Y C -0.143 175.779 175.900 0.037 0.000 1.116 27 Y CA -1.915 56.149 58.100 -0.059 0.000 1.081 27 Y CB 1.085 39.439 38.460 -0.178 0.000 1.297 27 Y HN 0.288 nan 8.280 nan 0.000 0.484 28 I N 4.264 124.908 120.570 0.124 0.000 2.243 28 I HA 0.091 4.260 4.170 -0.001 0.000 0.297 28 I C 0.639 176.781 176.117 0.041 0.000 1.161 28 I CA -0.156 61.180 61.300 0.061 0.000 1.298 28 I CB -0.314 37.790 38.000 0.173 0.000 1.475 28 I HN 0.854 nan 8.210 nan 0.000 0.561 29 F N 4.877 124.529 119.950 -0.497 0.000 2.064 29 F HA -0.431 4.096 4.527 -0.001 0.000 0.292 29 F C 2.496 178.318 175.800 0.038 0.000 1.107 29 F CA 2.830 60.620 58.000 -0.352 0.000 1.243 29 F CB -0.791 38.044 39.000 -0.275 0.000 0.949 29 F HN 0.578 nan 8.300 nan 0.000 0.506 30 T N -3.395 111.123 114.554 -0.060 0.000 3.098 30 T HA -0.047 4.302 4.350 -0.001 0.000 0.266 30 T C 1.817 176.438 174.700 -0.131 0.000 1.145 30 T CA 1.061 63.057 62.100 -0.173 0.000 1.092 30 T CB -0.427 68.409 68.868 -0.053 0.000 0.908 30 T HN 0.248 nan 8.240 nan 0.000 0.526 31 S N 0.300 116.009 115.700 0.015 0.000 2.577 31 S HA 0.367 4.836 4.470 -0.001 0.000 0.219 31 S C -0.901 173.492 174.600 -0.345 0.000 0.962 31 S CA -0.612 57.506 58.200 -0.138 0.000 0.921 31 S CB -0.128 62.997 63.200 -0.124 0.000 0.789 31 S HN 0.626 nan 8.310 nan 0.000 0.497 32 Y N -1.274 118.999 120.300 -0.045 0.000 2.534 32 Y HA 0.416 4.966 4.550 -0.001 0.000 0.345 32 Y C -0.883 174.983 175.900 -0.058 0.000 1.031 32 Y CA -1.728 56.373 58.100 0.002 0.000 1.022 32 Y CB 0.712 39.214 38.460 0.070 0.000 1.292 32 Y HN 0.112 nan 8.280 nan 0.000 0.459 33 W N 3.184 124.598 121.300 0.190 0.000 2.218 33 W HA 0.588 5.248 4.660 -0.001 0.000 0.326 33 W C -0.550 176.062 176.519 0.155 0.000 1.276 33 W CA -0.050 57.364 57.345 0.116 0.000 1.210 33 W CB 0.547 30.087 29.460 0.132 0.000 1.143 33 W HN 0.195 nan 8.180 nan 0.000 0.563 34 I N 3.364 124.115 120.570 0.302 0.000 2.389 34 I HA 0.162 4.332 4.170 -0.001 0.000 0.288 34 I C -0.561 175.632 176.117 0.126 0.000 0.999 34 I CA -0.988 60.428 61.300 0.194 0.000 1.129 34 I CB 0.975 39.032 38.000 0.095 0.000 1.288 34 I HN 0.344 nan 8.210 nan 0.000 0.444 35 H N 4.314 123.382 119.070 -0.004 0.000 2.463 35 H HA 0.403 4.958 4.556 -0.002 0.000 0.332 35 H C -1.440 173.761 175.328 -0.211 0.000 1.127 35 H CA -0.294 55.740 56.048 -0.023 0.000 1.238 35 H CB 1.042 30.816 29.762 0.020 0.000 1.478 35 H HN 0.408 nan 8.280 nan 0.000 0.499 36 W N 2.703 123.937 121.300 -0.110 0.000 2.587 36 W HA 0.524 5.183 4.660 -0.001 0.000 0.324 36 W C -1.222 175.220 176.519 -0.130 0.000 1.040 36 W CA -0.539 56.758 57.345 -0.080 0.000 1.222 36 W CB 1.079 30.472 29.460 -0.112 0.000 1.381 36 W HN 0.268 nan 8.180 nan 0.000 0.483 37 L N 2.736 124.137 121.223 0.296 0.000 2.323 37 L HA 0.545 4.884 4.340 -0.001 0.000 0.265 37 L C -0.306 176.707 176.870 0.239 0.000 1.012 37 L CA -1.296 53.688 54.840 0.240 0.000 0.820 37 L CB 1.826 44.107 42.059 0.370 0.000 1.334 37 L HN 0.253 nan 8.230 nan 0.000 0.427 38 K N 1.677 122.125 120.400 0.079 0.000 2.323 38 K HA 0.456 4.775 4.320 -0.001 0.000 0.259 38 K C -1.106 175.465 176.600 -0.048 0.000 0.947 38 K CA -0.507 55.703 56.287 -0.129 0.000 0.819 38 K CB 1.232 33.664 32.500 -0.113 0.000 1.109 38 K HN 0.670 nan 8.250 nan 0.000 0.429 39 Q N 3.313 123.030 119.800 -0.139 0.000 2.508 39 Q HA 0.207 4.546 4.340 -0.001 0.000 0.247 39 Q C -1.330 174.617 176.000 -0.088 0.000 1.047 39 Q CA -0.348 55.448 55.803 -0.011 0.000 0.783 39 Q CB 1.530 30.355 28.738 0.145 0.000 1.172 39 Q HN 0.589 nan 8.270 nan 0.000 0.515 40 S N 1.646 117.321 115.700 -0.041 0.000 2.745 40 S HA 0.527 4.996 4.470 -0.001 0.000 0.292 40 S C -0.474 174.132 174.600 0.011 0.000 1.133 40 S CA -0.494 57.689 58.200 -0.028 0.000 0.998 40 S CB 1.736 64.941 63.200 0.008 0.000 1.087 40 S HN 0.596 nan 8.310 nan 0.000 0.551 41 S N 0.273 115.985 115.700 0.020 0.000 2.586 41 S HA 0.559 5.028 4.470 -0.001 0.000 0.274 41 S C 1.194 175.816 174.600 0.036 0.000 1.281 41 S CA 0.556 58.775 58.200 0.031 0.000 1.035 41 S CB 0.101 63.323 63.200 0.036 0.000 0.962 41 S HN 1.456 nan 8.310 nan 0.000 0.512 42 G N 3.887 112.709 108.800 0.036 0.000 5.266 42 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.262 42 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.262 42 G C 0.967 175.891 174.900 0.041 0.000 1.359 42 G CA 0.969 46.090 45.100 0.036 0.000 0.955 42 G HN 0.707 nan 8.290 nan 0.000 0.754 43 Q N 0.527 120.356 119.800 0.048 0.000 1.967 43 Q HA 0.231 4.570 4.340 -0.001 0.000 0.210 43 Q C 1.663 177.703 176.000 0.066 0.000 1.005 43 Q CA 1.657 57.498 55.803 0.063 0.000 0.862 43 Q CB -0.606 28.180 28.738 0.080 0.000 0.939 43 Q HN 2.250 nan 8.270 nan 0.000 0.417 44 G N 0.769 109.605 108.800 0.060 0.000 3.168 44 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.268 44 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.268 44 G C -0.512 174.434 174.900 0.077 0.000 0.800 44 G CA -0.025 45.111 45.100 0.059 0.000 0.765 44 G HN 0.406 nan 8.290 nan 0.000 0.368 45 L N -0.022 121.254 121.223 0.088 0.000 3.244 45 L HA -0.195 4.144 4.340 -0.001 0.000 0.589 45 L C 0.564 177.518 176.870 0.139 0.000 1.005 45 L CA 1.268 56.175 54.840 0.112 0.000 1.258 45 L CB -0.468 41.643 42.059 0.086 0.000 1.311 45 L HN 0.855 nan 8.230 nan 0.000 0.677 46 E N 2.481 122.782 120.200 0.169 0.000 2.266 46 E HA 0.294 4.643 4.350 -0.001 0.000 0.268 46 E C -0.939 175.790 176.600 0.215 0.000 0.879 46 E CA -0.866 55.673 56.400 0.232 0.000 0.762 46 E CB 1.944 31.846 29.700 0.336 0.000 1.199 46 E HN 0.386 nan 8.360 nan 0.000 0.422 47 W N 4.242 125.588 121.300 0.076 0.000 2.322 47 W HA 0.315 4.974 4.660 -0.002 0.000 0.307 47 W C -0.133 176.393 176.519 0.012 0.000 1.220 47 W CA -0.183 57.183 57.345 0.036 0.000 1.210 47 W CB 0.434 29.899 29.460 0.010 0.000 1.223 47 W HN 0.616 nan 8.180 nan 0.000 0.511 48 I N 4.261 124.412 120.570 -0.698 0.000 2.499 48 I HA 0.308 4.477 4.170 -0.001 0.000 0.243 48 I C 1.099 176.715 176.117 -0.836 0.000 1.085 48 I CA 0.653 61.500 61.300 -0.754 0.000 1.422 48 I CB -0.307 37.295 38.000 -0.664 0.000 1.165 48 I HN 0.506 nan 8.210 nan 0.000 0.440 49 A N 0.507 122.652 122.820 -1.125 0.000 2.483 49 A HA 0.736 5.055 4.320 -0.001 0.000 0.294 49 A C -1.305 175.922 177.584 -0.595 0.000 1.077 49 A CA -0.687 50.808 52.037 -0.903 0.000 0.633 49 A CB 1.243 19.956 19.000 -0.478 0.000 1.318 49 A HN 0.268 nan 8.150 nan 0.000 0.455 50 R N -0.048 120.306 120.500 -0.243 0.000 2.739 50 R HA 0.894 5.234 4.340 -0.001 0.000 0.271 50 R C -1.082 175.348 176.300 0.216 0.000 1.010 50 R CA -0.545 55.539 56.100 -0.025 0.000 0.897 50 R CB 1.473 31.648 30.300 -0.208 0.000 1.236 50 R HN 1.110 nan 8.270 nan 0.000 0.466 51 I N -0.035 120.742 120.570 0.346 0.000 3.939 51 I HA 0.569 4.738 4.170 -0.001 0.000 0.268 51 I C -2.510 173.621 176.117 0.024 0.000 1.087 51 I CA -1.963 59.496 61.300 0.265 0.000 1.350 51 I CB 2.863 40.946 38.000 0.138 0.000 1.285 51 I HN 0.556 nan 8.210 nan 0.000 0.417 52 P HA 0.250 nan 4.420 nan 0.000 0.527 52 P C 0.614 177.776 177.300 -0.230 0.000 1.043 52 P CA 0.492 63.383 63.100 -0.349 0.000 2.417 52 P CB 1.067 32.260 31.700 -0.844 0.000 1.176 53 G N 0.657 109.294 108.800 -0.272 0.000 2.433 53 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 53 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 53 G C 1.339 176.157 174.900 -0.135 0.000 1.186 53 G CA 2.172 47.167 45.100 -0.176 0.000 0.779 53 G HN 0.369 nan 8.290 nan 0.000 0.543 54 T N -3.142 111.306 114.554 -0.177 0.000 3.040 54 T HA 0.398 4.747 4.350 -0.001 0.000 0.250 54 T C 1.870 176.519 174.700 -0.086 0.000 1.058 54 T CA 0.934 62.965 62.100 -0.114 0.000 0.988 54 T CB 0.352 69.154 68.868 -0.110 0.000 0.993 54 T HN 1.426 nan 8.240 nan 0.000 0.519 55 G N 1.012 109.745 108.800 -0.110 0.000 2.155 55 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.257 55 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.257 55 G C 0.393 175.276 174.900 -0.028 0.000 0.983 55 G CA -0.182 44.888 45.100 -0.050 0.000 0.676 55 G HN 1.065 nan 8.290 nan 0.000 0.528 56 G N 0.263 109.028 108.800 -0.059 0.000 2.370 56 G HA2 0.669 4.628 3.960 -0.001 0.000 0.272 56 G HA3 0.669 4.628 3.960 -0.001 0.000 0.272 56 G C 0.403 175.383 174.900 0.133 0.000 1.208 56 G CA 0.901 46.018 45.100 0.027 0.000 0.856 56 G HN 1.197 nan 8.290 nan 0.000 0.500 57 T N -0.803 113.803 114.554 0.087 0.000 2.938 57 T HA 0.724 5.073 4.350 -0.001 0.000 0.285 57 T C -1.092 173.558 174.700 -0.083 0.000 1.028 57 T CA -0.871 61.267 62.100 0.063 0.000 1.005 57 T CB 1.725 70.507 68.868 -0.143 0.000 1.157 57 T HN 0.411 nan 8.240 nan 0.000 0.550 58 Y N -0.675 119.515 120.300 -0.184 0.000 2.442 58 Y HA 0.523 5.072 4.550 -0.002 0.000 0.330 58 Y C -1.462 174.298 175.900 -0.233 0.000 1.100 58 Y CA -1.065 57.013 58.100 -0.037 0.000 1.034 58 Y CB 1.987 40.505 38.460 0.097 0.000 1.285 58 Y HN 0.690 nan 8.280 nan 0.000 0.440 59 Y N 1.587 122.069 120.300 0.304 0.000 2.409 59 Y HA 0.312 4.862 4.550 -0.001 0.000 0.343 59 Y C 0.024 176.122 175.900 0.329 0.000 0.973 59 Y CA -1.404 56.820 58.100 0.207 0.000 1.064 59 Y CB 1.446 39.980 38.460 0.123 0.000 1.207 59 Y HN 0.561 nan 8.280 nan 0.000 0.452 60 N N 3.152 122.149 118.700 0.494 0.000 2.468 60 N HA -0.057 4.682 4.740 -0.001 0.000 0.265 60 N C 0.983 176.745 175.510 0.420 0.000 1.199 60 N CA 0.251 53.646 53.050 0.576 0.000 0.928 60 N CB 0.796 39.662 38.487 0.632 0.000 1.059 60 N HN 0.861 nan 8.380 nan 0.000 0.467 61 E N 3.389 123.773 120.200 0.308 0.000 2.187 61 E HA -0.316 4.033 4.350 -0.001 0.000 0.199 61 E C 0.960 177.637 176.600 0.128 0.000 1.004 61 E CA 1.132 57.648 56.400 0.193 0.000 0.813 61 E CB -0.167 29.614 29.700 0.136 0.000 0.736 61 E HN 0.693 nan 8.360 nan 0.000 0.468 62 K N 0.280 120.751 120.400 0.119 0.000 2.283 62 K HA -0.088 4.231 4.320 -0.001 0.000 0.202 62 K C 0.720 177.134 176.600 -0.310 0.000 1.048 62 K CA 0.888 57.107 56.287 -0.113 0.000 0.948 62 K CB 0.027 32.409 32.500 -0.197 0.000 0.742 62 K HN 0.122 nan 8.250 nan 0.000 0.458 63 F N 0.712 120.717 119.950 0.091 0.000 2.654 63 F HA 0.279 4.806 4.527 -0.001 0.000 0.303 63 F C 0.089 175.900 175.800 0.018 0.000 1.099 63 F CA -0.476 57.560 58.000 0.061 0.000 1.270 63 F CB 0.566 39.612 39.000 0.076 0.000 1.024 63 F HN -0.309 nan 8.300 nan 0.000 0.548 64 K N 0.853 121.329 120.400 0.127 0.000 2.363 64 K HA 0.373 4.692 4.320 -0.001 0.000 0.289 64 K C 1.049 177.608 176.600 -0.068 0.000 1.063 64 K CA 0.875 57.153 56.287 -0.016 0.000 0.967 64 K CB -0.019 32.489 32.500 0.013 0.000 0.987 64 K HN 0.436 nan 8.250 nan 0.000 0.473 65 G N 3.269 111.988 108.800 -0.135 0.000 2.179 65 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 65 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 65 G C 0.676 175.539 174.900 -0.061 0.000 0.990 65 G CA 0.458 45.497 45.100 -0.101 0.000 0.646 65 G HN 0.607 nan 8.290 nan 0.000 0.517 66 K N 0.473 120.859 120.400 -0.023 0.000 2.312 66 K HA 0.752 5.071 4.320 -0.001 0.000 0.206 66 K C 1.200 177.796 176.600 -0.005 0.000 1.121 66 K CA 1.546 57.843 56.287 0.017 0.000 0.923 66 K CB 0.118 32.681 32.500 0.105 0.000 1.162 66 K HN 1.024 nan 8.250 nan 0.000 0.478 67 A N 0.271 123.100 122.820 0.015 0.000 2.320 67 A HA 0.702 5.022 4.320 -0.001 0.000 0.334 67 A C -1.030 176.536 177.584 -0.031 0.000 1.147 67 A CA -0.458 51.557 52.037 -0.037 0.000 0.820 67 A CB 1.198 20.179 19.000 -0.032 0.000 1.218 67 A HN 0.252 nan 8.150 nan 0.000 0.482 68 T N 2.334 116.871 114.554 -0.029 0.000 2.991 68 T HA 0.513 4.862 4.350 -0.001 0.000 0.303 68 T C -0.639 174.092 174.700 0.052 0.000 1.015 68 T CA -0.322 61.810 62.100 0.054 0.000 1.007 68 T CB 0.770 69.618 68.868 -0.033 0.000 1.034 68 T HN 0.497 nan 8.240 nan 0.000 0.446 69 L N 3.120 124.448 121.223 0.175 0.000 2.334 69 L HA 0.878 5.217 4.340 -0.001 0.000 0.272 69 L C 0.584 177.529 176.870 0.125 0.000 1.020 69 L CA -0.879 53.999 54.840 0.064 0.000 0.812 69 L CB 1.817 43.892 42.059 0.028 0.000 1.264 69 L HN 0.875 nan 8.230 nan 0.000 0.439 70 T N -1.235 113.420 114.554 0.168 0.000 2.762 70 T HA 0.857 5.206 4.350 -0.001 0.000 0.301 70 T C -1.050 173.833 174.700 0.305 0.000 1.299 70 T CA -0.758 61.462 62.100 0.201 0.000 1.005 70 T CB 2.254 71.223 68.868 0.169 0.000 1.377 70 T HN 0.870 nan 8.240 nan 0.000 0.504 71 A N 0.273 123.276 122.820 0.306 0.000 2.574 71 A HA 0.717 5.036 4.320 -0.001 0.000 0.297 71 A C -1.894 175.897 177.584 0.346 0.000 1.062 71 A CA -0.671 51.598 52.037 0.386 0.000 0.686 71 A CB 1.884 21.105 19.000 0.368 0.000 1.285 71 A HN 0.850 nan 8.150 nan 0.000 0.403 72 D N 1.278 121.869 120.400 0.318 0.000 2.453 72 D HA 0.309 4.948 4.640 -0.001 0.000 0.238 72 D C 0.654 177.004 176.300 0.084 0.000 1.088 72 D CA -0.309 53.808 54.000 0.194 0.000 0.854 72 D CB 1.259 42.188 40.800 0.216 0.000 1.076 72 D HN 0.543 nan 8.370 nan 0.000 0.533 73 K N 0.808 121.297 120.400 0.148 0.000 2.032 73 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 73 K C 1.948 178.546 176.600 -0.003 0.000 1.048 73 K CA 1.387 57.758 56.287 0.140 0.000 0.927 73 K CB 0.082 32.660 32.500 0.131 0.000 0.712 73 K HN 0.274 nan 8.250 nan 0.000 0.441 74 S N 1.198 116.891 115.700 -0.011 0.000 2.359 74 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 74 S C 2.148 176.691 174.600 -0.095 0.000 1.035 74 S CA 1.868 60.045 58.200 -0.039 0.000 1.018 74 S CB -0.382 62.808 63.200 -0.017 0.000 0.876 74 S HN 0.393 nan 8.310 nan 0.000 0.448 75 S N 0.320 115.944 115.700 -0.126 0.000 2.524 75 S HA 0.269 4.739 4.470 -0.001 0.000 0.216 75 S C 0.657 175.041 174.600 -0.360 0.000 0.987 75 S CA 0.265 58.359 58.200 -0.177 0.000 0.909 75 S CB -0.182 62.956 63.200 -0.103 0.000 0.781 75 S HN 0.285 nan 8.310 nan 0.000 0.521 76 S N 0.927 116.261 115.700 -0.610 0.000 3.783 76 S HA -0.114 4.355 4.470 -0.001 0.000 0.360 76 S C -0.237 173.597 174.600 -1.277 0.000 1.006 76 S CA 0.774 58.132 58.200 -1.403 0.000 1.115 76 S CB -2.135 60.555 63.200 -0.850 0.000 0.893 76 S HN 0.731 nan 8.310 nan 0.000 0.475 77 T N 1.571 115.631 114.554 -0.824 0.000 2.841 77 T HA 0.702 5.051 4.350 -0.001 0.000 0.285 77 T C 0.052 174.571 174.700 -0.301 0.000 0.991 77 T CA 0.160 61.970 62.100 -0.484 0.000 0.966 77 T CB 1.758 70.377 68.868 -0.415 0.000 0.962 77 T HN 0.585 nan 8.240 nan 0.000 0.438 78 A N 3.250 126.016 122.820 -0.090 0.000 2.312 78 A HA 0.845 5.165 4.320 -0.001 0.000 0.326 78 A C -1.415 176.161 177.584 -0.014 0.000 1.172 78 A CA -0.562 51.575 52.037 0.168 0.000 0.821 78 A CB 0.553 19.816 19.000 0.438 0.000 1.166 78 A HN 0.810 nan 8.150 nan 0.000 0.493 79 Y N 0.114 120.587 120.300 0.288 0.000 2.524 79 Y HA 0.690 5.239 4.550 -0.002 0.000 0.344 79 Y C 0.049 175.840 175.900 -0.182 0.000 1.012 79 Y CA -0.708 57.456 58.100 0.106 0.000 1.068 79 Y CB 2.316 40.793 38.460 0.029 0.000 1.249 79 Y HN 0.731 nan 8.280 nan 0.000 0.468 80 M N 2.652 122.033 119.600 -0.365 0.000 2.326 80 M HA 0.434 4.913 4.480 -0.001 0.000 0.292 80 M C -1.709 174.349 176.300 -0.403 0.000 1.081 80 M CA -0.374 54.504 55.300 -0.703 0.000 0.919 80 M CB 2.160 33.764 32.600 -1.660 0.000 1.634 80 M HN 0.847 nan 8.290 nan 0.000 0.451 81 Q N 3.779 123.413 119.800 -0.276 0.000 2.351 81 Q HA 0.900 5.239 4.340 -0.001 0.000 0.273 81 Q C -2.046 173.839 176.000 -0.192 0.000 1.077 81 Q CA -0.780 54.907 55.803 -0.194 0.000 0.843 81 Q CB 2.204 30.869 28.738 -0.122 0.000 1.367 81 Q HN 0.866 nan 8.270 nan 0.000 0.449 82 L N 0.996 122.226 121.223 0.012 0.000 2.672 82 L HA 0.555 4.894 4.340 -0.001 0.000 0.256 82 L C -1.253 175.640 176.870 0.038 0.000 0.946 82 L CA -0.734 54.123 54.840 0.029 0.000 0.889 82 L CB 2.437 44.513 42.059 0.028 0.000 1.441 82 L HN 0.603 nan 8.230 nan 0.000 0.418 83 K N -0.204 120.228 120.400 0.053 0.000 2.439 83 K HA 0.500 4.820 4.320 -0.001 0.000 0.260 83 K C 0.246 176.887 176.600 0.068 0.000 1.032 83 K CA -0.851 55.467 56.287 0.052 0.000 0.882 83 K CB 2.069 34.594 32.500 0.043 0.000 1.420 83 K HN 0.510 nan 8.250 nan 0.000 0.455 84 S N 1.017 116.755 115.700 0.063 0.000 2.383 84 S HA -0.166 4.303 4.470 -0.001 0.000 0.229 84 S C 1.270 175.916 174.600 0.077 0.000 1.030 84 S CA 1.623 59.867 58.200 0.073 0.000 1.002 84 S CB -0.199 63.038 63.200 0.063 0.000 0.829 84 S HN 0.510 nan 8.310 nan 0.000 0.467 85 E N 1.306 121.548 120.200 0.070 0.000 2.333 85 E HA -0.078 4.271 4.350 -0.001 0.000 0.198 85 E C 1.093 177.760 176.600 0.111 0.000 1.007 85 E CA 0.784 57.230 56.400 0.076 0.000 0.845 85 E CB -0.169 29.565 29.700 0.056 0.000 0.766 85 E HN 0.442 nan 8.360 nan 0.000 0.507 86 D N -0.232 120.245 120.400 0.129 0.000 2.349 86 D HA 0.035 4.674 4.640 -0.001 0.000 0.215 86 D C -0.181 176.252 176.300 0.221 0.000 1.016 86 D CA 0.252 54.371 54.000 0.198 0.000 0.870 86 D CB 0.170 41.072 40.800 0.171 0.000 0.917 86 D HN -0.056 nan 8.370 nan 0.000 0.524 87 S N 0.822 116.608 115.700 0.143 0.000 2.465 87 S HA 0.509 4.978 4.470 -0.001 0.000 0.280 87 S C 0.328 174.960 174.600 0.054 0.000 1.232 87 S CA -0.365 57.905 58.200 0.116 0.000 1.066 87 S CB 1.160 64.416 63.200 0.094 0.000 0.929 87 S HN 0.347 nan 8.310 nan 0.000 0.494 88 A N 3.173 125.993 122.820 0.000 0.000 2.457 88 A HA 0.647 4.966 4.320 -0.001 0.000 0.305 88 A C -1.534 175.876 177.584 -0.291 0.000 1.110 88 A CA -0.720 51.208 52.037 -0.182 0.000 0.616 88 A CB 0.550 19.359 19.000 -0.319 0.000 1.371 88 A HN 0.511 nan 8.150 nan 0.000 0.525 89 V N 0.937 120.608 119.914 -0.405 0.000 2.398 89 V HA 0.518 4.637 4.120 -0.001 0.000 0.286 89 V C -1.277 174.411 176.094 -0.677 0.000 1.026 89 V CA -0.162 61.878 62.300 -0.434 0.000 0.868 89 V CB 0.669 32.241 31.823 -0.419 0.000 0.982 89 V HN 0.639 nan 8.190 nan 0.000 0.443 90 Y N 4.389 124.524 120.300 -0.275 0.000 2.360 90 Y HA 0.697 5.246 4.550 -0.002 0.000 0.337 90 Y C -0.219 175.576 175.900 -0.176 0.000 1.039 90 Y CA -0.545 57.484 58.100 -0.118 0.000 1.109 90 Y CB 1.457 39.964 38.460 0.079 0.000 1.201 90 Y HN 0.489 nan 8.280 nan 0.000 0.458 91 F N 1.413 121.560 119.950 0.328 0.000 2.575 91 F HA 0.709 5.235 4.527 -0.002 0.000 0.330 91 F C -0.230 175.586 175.800 0.026 0.000 1.056 91 F CA -1.363 56.772 58.000 0.225 0.000 0.964 91 F CB 1.566 40.764 39.000 0.331 0.000 1.258 91 F HN 0.558 nan 8.300 nan 0.000 0.484 92 c N -0.207 118.380 118.600 -0.022 0.000 2.698 92 c HA 0.918 5.487 4.570 -0.001 0.000 0.309 92 c C -0.548 173.318 174.090 -0.373 0.000 1.186 92 c CA -0.615 55.339 56.329 -0.625 0.000 1.474 92 c CB 0.912 42.641 42.510 -1.302 0.000 2.020 92 c HN 0.981 nan 8.230 nan 0.000 0.474 93 T N 1.250 115.522 114.554 -0.470 0.000 2.894 93 T HA 0.505 4.854 4.350 -0.001 0.000 0.309 93 T C -1.072 173.455 174.700 -0.288 0.000 1.208 93 T CA -0.355 61.405 62.100 -0.566 0.000 1.016 93 T CB 1.529 69.503 68.868 -1.490 0.000 1.192 93 T HN 0.960 nan 8.240 nan 0.000 0.491 94 R N 3.650 124.009 120.500 -0.235 0.000 3.171 94 R HA 0.136 4.475 4.340 -0.001 0.000 0.241 94 R C 1.429 177.668 176.300 -0.101 0.000 1.421 94 R CA -0.559 55.477 56.100 -0.105 0.000 1.444 94 R CB -0.266 29.873 30.300 -0.268 0.000 1.247 94 R HN 0.837 nan 8.270 nan 0.000 0.636 95 W N 3.770 124.900 121.300 -0.283 0.000 2.290 95 W HA -0.288 4.371 4.660 -0.002 0.000 0.311 95 W C 0.871 177.311 176.519 -0.133 0.000 1.238 95 W CA 2.233 59.371 57.345 -0.345 0.000 1.255 95 W CB 0.179 29.246 29.460 -0.655 0.000 1.145 95 W HN 0.756 nan 8.180 nan 0.000 0.506 96 G N -0.828 107.948 108.800 -0.041 0.000 2.175 96 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.244 96 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.244 96 G C -0.119 174.768 174.900 -0.021 0.000 0.982 96 G CA 0.009 45.061 45.100 -0.079 0.000 0.641 96 G HN 0.255 nan 8.290 nan 0.000 0.527 97 F N 3.210 123.080 119.950 -0.134 0.000 2.429 97 F HA 0.557 5.083 4.527 -0.002 0.000 0.348 97 F C 1.652 177.496 175.800 0.073 0.000 1.109 97 F CA 0.650 58.622 58.000 -0.045 0.000 1.232 97 F CB 1.144 40.186 39.000 0.071 0.000 1.157 97 F HN 0.241 nan 8.300 nan 0.000 0.564 98 T N -0.368 113.662 114.554 -0.875 0.000 3.244 98 T HA 0.135 4.484 4.350 -0.001 0.000 0.186 98 T C 0.996 175.220 174.700 -0.792 0.000 0.768 98 T CA 1.159 62.885 62.100 -0.623 0.000 2.211 98 T CB -0.380 68.224 68.868 -0.441 0.000 2.114 98 T HN 0.613 nan 8.240 nan 0.000 0.420 99 T N -1.908 112.177 114.554 -0.782 0.000 3.262 99 T HA 0.408 4.757 4.350 -0.001 0.000 0.300 99 T C 0.189 174.733 174.700 -0.260 0.000 0.959 99 T CA -0.516 61.337 62.100 -0.411 0.000 0.936 99 T CB -0.568 68.208 68.868 -0.154 0.000 1.169 99 T HN 0.400 nan 8.240 nan 0.000 0.532 100 M N 4.486 123.961 119.600 -0.209 0.000 2.246 100 M HA 0.168 4.647 4.480 -0.001 0.000 0.350 100 M C -0.284 175.693 176.300 -0.540 0.000 1.406 100 M CA -0.189 54.894 55.300 -0.363 0.000 1.089 100 M CB 0.423 32.805 32.600 -0.363 0.000 1.782 100 M HN 0.321 nan 8.290 nan 0.000 0.457 101 D N 4.624 124.717 120.400 -0.512 0.000 2.372 101 D HA 0.080 4.719 4.640 -0.001 0.000 0.243 101 D C -1.482 174.486 176.300 -0.553 0.000 1.121 101 D CA 0.222 53.968 54.000 -0.423 0.000 0.898 101 D CB 0.511 41.195 40.800 -0.193 0.000 1.202 101 D HN 0.459 nan 8.370 nan 0.000 0.428 102 Y N -0.118 120.088 120.300 -0.157 0.000 2.406 102 Y HA 0.367 4.917 4.550 -0.001 0.000 0.340 102 Y C -0.794 175.029 175.900 -0.127 0.000 0.975 102 Y CA -0.994 57.077 58.100 -0.049 0.000 1.056 102 Y CB 1.606 39.996 38.460 -0.117 0.000 1.210 102 Y HN 0.354 nan 8.280 nan 0.000 0.448 103 W N 1.294 122.651 121.300 0.095 0.000 2.689 103 W HA 0.714 5.373 4.660 -0.002 0.000 0.340 103 W C 0.424 176.977 176.519 0.056 0.000 1.060 103 W CA -1.113 56.251 57.345 0.032 0.000 1.218 103 W CB 1.499 30.919 29.460 -0.066 0.000 1.410 103 W HN 0.703 nan 8.180 nan 0.000 0.528 104 G N 1.292 110.252 108.800 0.267 0.000 2.562 104 G HA2 0.211 4.170 3.960 -0.001 0.000 0.275 104 G HA3 0.211 4.170 3.960 -0.001 0.000 0.275 104 G C 0.760 175.845 174.900 0.308 0.000 1.196 104 G CA -0.380 44.844 45.100 0.207 0.000 0.908 104 G HN 0.531 nan 8.290 nan 0.000 0.524 105 Q N -0.066 119.872 119.800 0.230 0.000 2.167 105 Q HA 0.206 4.546 4.340 -0.001 0.000 0.202 105 Q C 0.869 177.064 176.000 0.324 0.000 0.970 105 Q CA 1.411 57.358 55.803 0.240 0.000 0.855 105 Q CB -0.410 28.411 28.738 0.139 0.000 0.911 105 Q HN 1.834 nan 8.270 nan 0.000 0.438 106 G N -0.608 108.337 108.800 0.242 0.000 2.484 106 G HA2 0.009 3.968 3.960 -0.001 0.000 0.685 106 G HA3 0.009 3.968 3.960 -0.001 0.000 0.685 106 G C -1.162 173.734 174.900 -0.007 0.000 1.294 106 G CA -0.339 44.767 45.100 0.010 0.000 0.879 106 G HN 0.171 nan 8.290 nan 0.000 0.646 107 T N 1.449 115.976 114.554 -0.045 0.000 2.965 107 T HA 0.518 4.867 4.350 -0.001 0.000 0.306 107 T C 0.315 175.033 174.700 0.029 0.000 0.991 107 T CA -0.505 61.616 62.100 0.035 0.000 1.001 107 T CB 1.039 69.979 68.868 0.120 0.000 0.984 107 T HN 0.618 nan 8.240 nan 0.000 0.446 108 L N 3.531 124.750 121.223 -0.008 0.000 2.410 108 L HA 0.448 4.788 4.340 -0.001 0.000 0.273 108 L C -0.263 176.629 176.870 0.037 0.000 1.144 108 L CA -0.344 54.488 54.840 -0.013 0.000 0.863 108 L CB 0.613 42.645 42.059 -0.045 0.000 1.140 108 L HN 0.337 nan 8.230 nan 0.000 0.463 109 V N 2.704 122.672 119.914 0.091 0.000 2.407 109 V HA 0.318 4.438 4.120 -0.001 0.000 0.291 109 V C -0.064 176.081 176.094 0.085 0.000 1.018 109 V CA -0.506 61.861 62.300 0.113 0.000 0.842 109 V CB 1.790 33.747 31.823 0.223 0.000 0.996 109 V HN 0.714 nan 8.190 nan 0.000 0.426 110 T N 4.429 119.009 114.554 0.043 0.000 2.821 110 T HA 0.360 4.710 4.350 -0.001 0.000 0.307 110 T C -0.110 174.633 174.700 0.071 0.000 1.034 110 T CA -0.326 61.801 62.100 0.045 0.000 0.953 110 T CB 1.169 70.028 68.868 -0.015 0.000 0.968 110 T HN 0.321 nan 8.240 nan 0.000 0.462 111 V N 3.788 123.758 119.914 0.092 0.000 2.387 111 V HA 0.561 4.680 4.120 -0.001 0.000 0.260 111 V C 0.462 176.625 176.094 0.116 0.000 1.054 111 V CA 0.008 62.363 62.300 0.091 0.000 0.967 111 V CB 0.477 32.351 31.823 0.086 0.000 1.036 111 V HN 0.900 nan 8.190 nan 0.000 0.481 112 S N 3.565 119.342 115.700 0.128 0.000 2.588 112 S HA 0.733 5.202 4.470 -0.001 0.000 0.269 112 S C -0.327 174.356 174.600 0.138 0.000 1.157 112 S CA -0.253 58.047 58.200 0.165 0.000 0.824 112 S CB 2.178 65.560 63.200 0.303 0.000 1.126 112 S HN 0.813 nan 8.310 nan 0.000 0.464 117 K N 1.218 121.652 120.400 0.057 0.000 2.295 117 K HA 0.452 4.771 4.320 -0.001 0.000 0.270 117 K C -0.328 176.402 176.600 0.218 0.000 1.011 117 K CA 0.216 56.570 56.287 0.111 0.000 0.953 117 K CB 0.460 32.997 32.500 0.061 0.000 0.956 117 K HN 0.656 nan 8.250 nan 0.000 0.477 118 T N 2.741 117.433 114.554 0.231 0.000 2.907 118 T HA 0.147 4.496 4.350 -0.001 0.000 0.298 118 T C -0.551 174.298 174.700 0.249 0.000 1.017 118 T CA -0.079 62.200 62.100 0.299 0.000 1.118 118 T CB 0.934 69.933 68.868 0.218 0.000 0.948 118 T HN 0.583 nan 8.240 nan 0.000 0.531 119 T N 5.253 119.986 114.554 0.297 0.000 2.881 119 T HA 0.435 4.784 4.350 -0.001 0.000 0.291 119 T C -2.662 172.099 174.700 0.102 0.000 0.990 119 T CA -1.219 60.992 62.100 0.185 0.000 0.976 119 T CB 1.775 70.746 68.868 0.172 0.000 0.970 119 T HN 0.246 nan 8.240 nan 0.000 0.438 120 P HA 0.288 nan 4.420 nan 0.000 0.274 120 P C -2.340 174.892 177.300 -0.113 0.000 1.231 120 P CA -1.335 61.712 63.100 -0.088 0.000 0.790 120 P CB 0.023 31.720 31.700 -0.005 0.000 0.951 121 P HA 0.138 nan 4.420 nan 0.000 0.276 121 P C -0.873 176.357 177.300 -0.117 0.000 1.261 121 P CA -0.167 62.879 63.100 -0.091 0.000 0.800 121 P CB 0.735 32.301 31.700 -0.223 0.000 1.066 122 S N 0.072 115.688 115.700 -0.140 0.000 2.530 122 S HA 0.348 4.817 4.470 -0.001 0.000 0.322 122 S C -0.145 174.132 174.600 -0.539 0.000 1.085 122 S CA -0.596 57.397 58.200 -0.346 0.000 1.096 122 S CB 0.613 63.609 63.200 -0.340 0.000 0.988 122 S HN 0.167 nan 8.310 nan 0.000 0.466 123 V N 4.674 124.295 119.914 -0.489 0.000 2.439 123 V HA 0.437 4.556 4.120 -0.001 0.000 0.282 123 V C -1.190 174.633 176.094 -0.452 0.000 1.039 123 V CA -0.487 61.590 62.300 -0.371 0.000 0.913 123 V CB 0.386 32.083 31.823 -0.210 0.000 0.983 123 V HN 0.756 nan 8.190 nan 0.000 0.460 124 Y N 5.558 125.866 120.300 0.012 0.000 2.338 124 Y HA 0.480 5.029 4.550 -0.001 0.000 0.333 124 Y C -2.291 173.627 175.900 0.029 0.000 0.968 124 Y CA -3.107 55.006 58.100 0.021 0.000 1.123 124 Y CB 2.223 40.702 38.460 0.032 0.000 1.165 124 Y HN 0.438 nan 8.280 nan 0.000 0.452 125 P HA 0.246 nan 4.420 nan 0.000 0.286 125 P C -0.882 176.504 177.300 0.143 0.000 1.321 125 P CA -0.036 63.144 63.100 0.132 0.000 0.790 125 P CB 1.005 32.763 31.700 0.096 0.000 0.897 126 L N 3.510 124.827 121.223 0.157 0.000 2.255 126 L HA 0.585 4.924 4.340 -0.001 0.000 0.289 126 L C 0.722 177.664 176.870 0.120 0.000 1.046 126 L CA -0.599 54.318 54.840 0.128 0.000 0.816 126 L CB 1.181 43.316 42.059 0.127 0.000 1.197 126 L HN 0.366 nan 8.230 nan 0.000 0.427 127 A N 6.182 129.056 122.820 0.089 0.000 2.320 127 A HA 0.902 5.221 4.320 -0.001 0.000 0.334 127 A C -2.144 175.472 177.584 0.053 0.000 1.147 127 A CA -1.249 50.833 52.037 0.075 0.000 0.820 127 A CB 0.890 19.931 19.000 0.067 0.000 1.218 127 A HN 0.508 nan 8.150 nan 0.000 0.482 128 P HA 0.623 nan 4.420 nan 0.000 0.323 128 P C 0.382 177.697 177.300 0.025 0.000 1.319 128 P CA 0.558 63.676 63.100 0.031 0.000 0.741 128 P CB 0.586 32.302 31.700 0.027 0.000 1.545 129 G N -3.264 105.547 108.800 0.018 0.000 2.399 129 G HA2 0.394 4.353 3.960 -0.001 0.000 0.256 129 G HA3 0.394 4.353 3.960 -0.001 0.000 0.256 129 G C -0.479 174.428 174.900 0.011 0.000 1.236 129 G CA 0.407 45.516 45.100 0.015 0.000 0.914 129 G HN 0.535 nan 8.290 nan 0.000 0.482 130 S N -1.318 114.388 115.700 0.009 0.000 3.949 130 S HA -0.193 4.276 4.470 -0.001 0.000 0.626 130 S C 1.680 176.284 174.600 0.006 0.000 2.168 130 S CA 1.762 59.966 58.200 0.006 0.000 4.124 130 S CB -1.523 61.679 63.200 0.005 0.000 0.220 130 S HN 2.474 nan 8.310 nan 0.000 0.750 131 A N 1.773 124.596 122.820 0.005 0.000 2.543 131 A HA 0.603 4.923 4.320 -0.001 0.000 0.258 131 A C 0.756 178.344 177.584 0.005 0.000 1.391 131 A CA 1.436 53.475 52.037 0.005 0.000 1.066 131 A CB -1.895 17.107 19.000 0.003 0.000 0.972 131 A HN 2.510 nan 8.150 nan 0.000 0.560 132 A N -1.073 121.751 122.820 0.007 0.000 2.435 132 A HA -0.038 4.281 4.320 -0.001 0.000 0.686 132 A C -0.295 177.293 177.584 0.008 0.000 0.138 132 A CA 0.617 52.659 52.037 0.008 0.000 0.024 132 A CB -1.041 17.963 19.000 0.007 0.000 3.974 132 A HN 1.153 nan 8.150 nan 0.000 0.548 133 Q N 0.512 120.318 119.800 0.009 0.000 2.375 133 Q HA 0.674 5.013 4.340 -0.001 0.000 0.271 133 Q C -0.202 175.803 176.000 0.008 0.000 1.074 133 Q CA 0.151 55.959 55.803 0.008 0.000 0.808 133 Q CB 1.653 30.397 28.738 0.010 0.000 1.327 133 Q HN 2.174 nan 8.270 nan 0.000 0.441 134 T N 1.814 116.371 114.554 0.005 0.000 2.995 134 T HA -0.142 4.207 4.350 -0.001 0.000 0.456 134 T C -0.849 173.853 174.700 0.002 0.000 0.777 134 T CA 0.580 62.682 62.100 0.003 0.000 2.404 134 T CB -1.979 66.891 68.868 0.003 0.000 1.682 134 T HN 0.809 nan 8.240 nan 0.000 0.624 135 N N 0.525 119.226 118.700 0.002 0.000 2.558 135 N HA 0.628 5.367 4.740 -0.001 0.000 0.233 135 N C 0.576 176.087 175.510 0.001 0.000 1.038 135 N CA -0.122 52.929 53.050 0.002 0.000 0.934 135 N CB 1.802 40.290 38.487 0.002 0.000 1.175 135 N HN 0.652 nan 8.380 nan 0.000 0.512 136 S N 1.291 116.991 115.700 -0.000 0.000 7.353 136 S HA -0.078 4.391 4.470 -0.001 0.000 0.045 136 S C -1.246 173.352 174.600 -0.004 0.000 1.519 136 S CA -0.222 57.977 58.200 -0.001 0.000 0.958 136 S CB -0.791 62.408 63.200 -0.001 0.000 0.844 136 S HN 0.384 nan 8.310 nan 0.000 0.537 137 M N 3.225 122.822 119.600 -0.005 0.000 2.436 137 M HA 0.622 5.101 4.480 -0.001 0.000 0.331 137 M C -0.471 175.824 176.300 -0.008 0.000 1.135 137 M CA -0.568 54.727 55.300 -0.009 0.000 0.987 137 M CB 1.426 34.021 32.600 -0.009 0.000 1.687 137 M HN 0.565 nan 8.290 nan 0.000 0.445 138 V N 0.088 119.994 119.914 -0.014 0.000 2.581 138 V HA 0.784 4.903 4.120 -0.001 0.000 0.303 138 V C -0.147 175.933 176.094 -0.023 0.000 1.041 138 V CA -0.459 61.835 62.300 -0.010 0.000 0.907 138 V CB 1.480 33.300 31.823 -0.004 0.000 0.994 138 V HN 0.853 nan 8.190 nan 0.000 0.442 139 T N 5.884 120.430 114.554 -0.013 0.000 2.824 139 T HA 0.753 5.102 4.350 -0.001 0.000 0.280 139 T C -0.174 174.520 174.700 -0.011 0.000 0.995 139 T CA -0.292 61.794 62.100 -0.023 0.000 1.009 139 T CB 1.326 70.196 68.868 0.003 0.000 0.955 139 T HN 0.643 nan 8.240 nan 0.000 0.452 140 L N 1.126 122.320 121.223 -0.048 0.000 2.299 140 L HA 0.970 5.309 4.340 -0.001 0.000 0.268 140 L C 0.687 177.622 176.870 0.109 0.000 1.012 140 L CA -1.001 53.858 54.840 0.031 0.000 0.816 140 L CB 1.707 43.774 42.059 0.014 0.000 1.355 140 L HN 0.821 nan 8.230 nan 0.000 0.457 141 G N -1.233 107.749 108.800 0.303 0.000 2.660 141 G HA2 0.536 4.495 3.960 -0.001 0.000 0.290 141 G HA3 0.536 4.495 3.960 -0.001 0.000 0.290 141 G C -2.384 172.799 174.900 0.472 0.000 1.432 141 G CA -0.346 44.997 45.100 0.406 0.000 0.807 141 G HN 0.630 nan 8.290 nan 0.000 0.485 142 c N 0.589 119.422 118.600 0.388 0.000 2.701 142 c HA 0.727 5.296 4.570 -0.001 0.000 0.336 142 c C -0.768 173.431 174.090 0.181 0.000 1.123 142 c CA -0.594 55.851 56.329 0.194 0.000 1.326 142 c CB 0.359 42.853 42.510 -0.026 0.000 1.833 142 c HN 0.800 nan 8.230 nan 0.000 0.473 143 L N 6.378 127.701 121.223 0.165 0.000 2.295 143 L HA 0.594 4.933 4.340 -0.001 0.000 0.281 143 L C -0.603 176.349 176.870 0.138 0.000 1.018 143 L CA -0.327 54.626 54.840 0.189 0.000 0.841 143 L CB 1.320 43.526 42.059 0.245 0.000 1.218 143 L HN 0.554 nan 8.230 nan 0.000 0.424 144 V N 5.296 125.289 119.914 0.132 0.000 2.322 144 V HA 0.250 4.369 4.120 -0.001 0.000 0.258 144 V C 0.263 176.496 176.094 0.232 0.000 1.074 144 V CA -0.403 61.960 62.300 0.105 0.000 0.909 144 V CB 0.715 32.588 31.823 0.083 0.000 1.090 144 V HN 0.620 nan 8.190 nan 0.000 0.486 145 K N 3.031 123.525 120.400 0.157 0.000 2.123 145 K HA 0.613 4.932 4.320 -0.001 0.000 0.259 145 K C 0.891 177.591 176.600 0.166 0.000 0.960 145 K CA 0.092 56.492 56.287 0.188 0.000 0.872 145 K CB 1.423 34.073 32.500 0.251 0.000 1.079 145 K HN 0.852 nan 8.250 nan 0.000 0.440 146 G N 3.281 112.142 108.800 0.102 0.000 2.372 146 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.297 146 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.297 146 G C -0.711 174.252 174.900 0.105 0.000 1.005 146 G CA 1.131 46.265 45.100 0.057 0.000 1.173 146 G HN 0.602 nan 8.290 nan 0.000 0.511 147 Y N -1.926 118.428 120.300 0.089 0.000 2.621 147 Y HA 0.891 5.441 4.550 -0.001 0.000 0.334 147 Y C -0.454 175.625 175.900 0.299 0.000 1.074 147 Y CA -3.137 54.990 58.100 0.046 0.000 1.149 147 Y CB 1.522 39.853 38.460 -0.216 0.000 1.302 147 Y HN 0.485 nan 8.280 nan 0.000 0.501 148 F N 2.651 122.801 119.950 0.334 0.000 2.639 148 F HA 0.610 5.136 4.527 -0.001 0.000 0.320 148 F C -3.136 172.919 175.800 0.426 0.000 1.128 148 F CA -1.841 56.388 58.000 0.382 0.000 1.037 148 F CB 2.258 41.398 39.000 0.234 0.000 1.288 148 F HN 0.458 nan 8.300 nan 0.000 0.463 149 P HA 0.300 nan 4.420 nan 0.000 0.325 149 P C -1.060 176.170 177.300 -0.117 0.000 1.298 149 P CA -0.285 62.315 63.100 -0.834 0.000 0.771 149 P CB 1.445 32.470 31.700 -1.125 0.000 1.389 150 E N 0.142 120.148 120.200 -0.323 0.000 2.345 150 E HA 0.342 4.691 4.350 -0.001 0.000 0.259 150 E C -1.826 174.678 176.600 -0.159 0.000 1.117 150 E CA -1.248 55.041 56.400 -0.185 0.000 0.913 150 E CB 0.153 29.608 29.700 -0.408 0.000 1.057 150 E HN 0.412 nan 8.360 nan 0.000 0.432 151 P HA 0.311 nan 4.420 nan 0.000 0.289 151 P C -0.841 176.405 177.300 -0.090 0.000 1.302 151 P CA -0.615 62.438 63.100 -0.078 0.000 0.923 151 P CB 1.516 33.172 31.700 -0.074 0.000 1.238 152 V N -2.784 117.057 119.914 -0.123 0.000 2.881 152 V HA 0.715 4.834 4.120 -0.001 0.000 0.316 152 V C -0.189 175.838 176.094 -0.111 0.000 1.070 152 V CA -0.530 61.663 62.300 -0.178 0.000 0.976 152 V CB 1.352 32.921 31.823 -0.424 0.000 1.038 152 V HN 0.497 nan 8.190 nan 0.000 0.446 153 T N 2.589 117.081 114.554 -0.103 0.000 3.053 153 T HA 0.478 4.827 4.350 -0.001 0.000 0.363 153 T C -0.217 174.432 174.700 -0.085 0.000 1.239 153 T CA -0.220 61.836 62.100 -0.073 0.000 1.071 153 T CB 0.637 69.469 68.868 -0.060 0.000 1.089 153 T HN 0.639 nan 8.240 nan 0.000 0.527 154 V N 3.093 122.962 119.914 -0.076 0.000 2.649 154 V HA 0.700 4.819 4.120 -0.001 0.000 0.292 154 V C 0.728 176.769 176.094 -0.088 0.000 1.055 154 V CA -0.233 61.997 62.300 -0.116 0.000 1.023 154 V CB 1.425 33.207 31.823 -0.069 0.000 0.992 154 V HN 0.857 nan 8.190 nan 0.000 0.480 155 T N 3.483 117.923 114.554 -0.190 0.000 2.885 155 T HA 0.538 4.887 4.350 -0.001 0.000 0.322 155 T C -2.246 172.324 174.700 -0.216 0.000 1.387 155 T CA -0.493 61.567 62.100 -0.068 0.000 1.041 155 T CB 1.068 69.925 68.868 -0.019 0.000 1.287 155 T HN 0.518 nan 8.240 nan 0.000 0.491 156 W N 2.828 124.125 121.300 -0.004 0.000 2.529 156 W HA 0.529 5.188 4.660 -0.002 0.000 0.321 156 W C 0.545 177.064 176.519 -0.001 0.000 1.047 156 W CA -0.460 56.886 57.345 0.002 0.000 1.216 156 W CB 0.767 30.230 29.460 0.006 0.000 1.357 156 W HN 0.813 nan 8.180 nan 0.000 0.489 157 N N 1.647 120.458 118.700 0.186 0.000 2.716 157 N HA -0.244 4.495 4.740 -0.001 0.000 0.250 157 N C 0.107 175.659 175.510 0.071 0.000 1.033 157 N CA 1.581 54.698 53.050 0.113 0.000 0.727 157 N CB -1.707 36.855 38.487 0.125 0.000 0.950 157 N HN 0.512 nan 8.380 nan 0.000 0.541 158 S N -2.547 113.178 115.700 0.042 0.000 3.614 158 S HA -0.122 4.348 4.470 -0.001 0.000 0.360 158 S C 1.416 176.037 174.600 0.035 0.000 1.023 158 S CA 1.756 59.968 58.200 0.021 0.000 1.114 158 S CB -1.568 61.638 63.200 0.010 0.000 0.907 158 S HN 1.568 nan 8.310 nan 0.000 0.470 159 G N -0.038 108.799 108.800 0.062 0.000 2.225 159 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.254 159 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.254 159 G C 0.777 175.709 174.900 0.054 0.000 0.988 159 G CA 0.762 45.897 45.100 0.058 0.000 0.625 159 G HN 1.842 nan 8.290 nan 0.000 0.527 160 S N -0.826 114.908 115.700 0.057 0.000 2.720 160 S HA 0.548 5.017 4.470 -0.001 0.000 0.222 160 S C 0.446 175.077 174.600 0.050 0.000 0.958 160 S CA 0.877 59.104 58.200 0.045 0.000 0.943 160 S CB 0.185 63.408 63.200 0.039 0.000 0.779 160 S HN 1.018 nan 8.310 nan 0.000 0.526 161 L N 1.907 123.172 121.223 0.071 0.000 2.563 161 L HA 0.443 4.782 4.340 -0.001 0.000 0.259 161 L C 0.630 177.527 176.870 0.045 0.000 1.034 161 L CA 0.215 55.087 54.840 0.054 0.000 0.899 161 L CB 1.416 43.534 42.059 0.098 0.000 1.159 161 L HN 0.267 nan 8.230 nan 0.000 0.456 162 S N -0.536 115.168 115.700 0.007 0.000 2.527 162 S HA 0.204 4.673 4.470 -0.001 0.000 0.227 162 S C 0.866 175.434 174.600 -0.054 0.000 1.059 162 S CA 0.156 58.352 58.200 -0.006 0.000 0.919 162 S CB 0.210 63.410 63.200 0.000 0.000 0.805 162 S HN 0.445 nan 8.310 nan 0.000 0.500 163 S N 0.825 116.488 115.700 -0.063 0.000 2.499 163 S HA 0.512 4.981 4.470 -0.001 0.000 0.275 163 S C 1.127 175.652 174.600 -0.124 0.000 1.257 163 S CA 0.500 58.648 58.200 -0.086 0.000 1.050 163 S CB 0.111 63.274 63.200 -0.061 0.000 0.937 163 S HN 1.387 nan 8.310 nan 0.000 0.490 164 G N 3.054 111.754 108.800 -0.167 0.000 2.194 164 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.236 164 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.236 164 G C 0.056 174.790 174.900 -0.276 0.000 0.987 164 G CA -0.036 44.947 45.100 -0.195 0.000 0.635 164 G HN 0.935 nan 8.290 nan 0.000 0.520 165 V N 0.829 120.569 119.914 -0.288 0.000 2.686 165 V HA 0.555 4.674 4.120 -0.001 0.000 0.295 165 V C 0.423 176.313 176.094 -0.339 0.000 1.055 165 V CA 0.009 62.148 62.300 -0.269 0.000 1.050 165 V CB 1.240 32.983 31.823 -0.132 0.000 0.984 165 V HN 0.406 nan 8.190 nan 0.000 0.482 166 H N 0.894 119.881 119.070 -0.139 0.000 2.667 166 H HA 0.592 5.148 4.556 -0.001 0.000 0.353 166 H C -0.446 174.676 175.328 -0.342 0.000 1.072 166 H CA -0.298 55.579 56.048 -0.285 0.000 1.214 166 H CB 1.883 31.440 29.762 -0.343 0.000 1.600 166 H HN 0.684 nan 8.280 nan 0.000 0.527 167 T N 4.201 118.572 114.554 -0.304 0.000 2.840 167 T HA 0.345 4.694 4.350 -0.001 0.000 0.287 167 T C -0.889 173.631 174.700 -0.300 0.000 0.991 167 T CA -0.684 61.309 62.100 -0.177 0.000 0.964 167 T CB 0.291 69.159 68.868 0.001 0.000 0.954 167 T HN 0.227 nan 8.240 nan 0.000 0.438 168 F N 3.018 123.051 119.950 0.139 0.000 2.399 168 F HA 0.487 5.014 4.527 -0.001 0.000 0.334 168 F C -1.920 173.947 175.800 0.111 0.000 1.097 168 F CA -2.736 55.333 58.000 0.114 0.000 1.076 168 F CB 0.183 39.243 39.000 0.101 0.000 1.162 168 F HN 0.295 nan 8.300 nan 0.000 0.495 169 P HA 0.093 nan 4.420 nan 0.000 0.264 169 P C -0.789 176.637 177.300 0.210 0.000 1.183 169 P CA -0.084 63.132 63.100 0.193 0.000 0.763 169 P CB 0.444 32.240 31.700 0.160 0.000 0.807 170 A N 3.097 126.038 122.820 0.202 0.000 2.425 170 A HA 0.404 4.723 4.320 -0.001 0.000 0.249 170 A C -0.174 177.573 177.584 0.272 0.000 1.084 170 A CA -0.258 51.926 52.037 0.244 0.000 0.781 170 A CB 0.235 19.378 19.000 0.238 0.000 1.019 170 A HN 0.465 nan 8.150 nan 0.000 0.490 171 V N 4.707 124.755 119.914 0.222 0.000 2.409 171 V HA 0.529 4.648 4.120 -0.001 0.000 0.291 171 V C -0.543 175.559 176.094 0.012 0.000 1.020 171 V CA -0.869 61.513 62.300 0.136 0.000 0.848 171 V CB 1.173 33.040 31.823 0.074 0.000 0.990 171 V HN 0.928 nan 8.190 nan 0.000 0.430 172 L N 7.364 128.519 121.223 -0.113 0.000 2.530 172 L HA 0.309 4.648 4.340 -0.001 0.000 0.273 172 L C 0.781 177.506 176.870 -0.241 0.000 1.141 172 L CA 1.087 55.650 54.840 -0.463 0.000 0.905 172 L CB 0.377 42.142 42.059 -0.491 0.000 1.202 172 L HN 0.886 nan 8.230 nan 0.000 0.473 173 Q N 1.917 121.581 119.800 -0.227 0.000 2.790 173 Q HA 0.207 4.547 4.340 -0.001 0.000 0.390 173 Q C 0.410 176.325 176.000 -0.142 0.000 1.110 173 Q CA 0.541 56.264 55.803 -0.134 0.000 0.493 173 Q CB 0.053 28.736 28.738 -0.092 0.000 4.965 173 Q HN 0.767 nan 8.270 nan 0.000 0.328 174 S N 1.913 117.541 115.700 -0.119 0.000 4.139 174 S HA 0.075 4.544 4.470 -0.001 0.000 0.215 174 S C -0.574 173.940 174.600 -0.144 0.000 1.390 174 S CA -0.144 57.991 58.200 -0.109 0.000 0.885 174 S CB -0.436 62.718 63.200 -0.076 0.000 1.560 174 S HN 0.383 nan 8.310 nan 0.000 0.449 175 D N -0.128 120.163 120.400 -0.182 0.000 2.882 175 D HA -0.155 4.484 4.640 -0.001 0.000 0.229 175 D C -0.664 175.490 176.300 -0.244 0.000 1.167 175 D CA 0.829 54.691 54.000 -0.231 0.000 0.759 175 D CB -0.915 39.747 40.800 -0.230 0.000 1.088 175 D HN 0.493 nan 8.370 nan 0.000 0.425 176 L N 0.124 121.204 121.223 -0.239 0.000 2.526 176 L HA 0.333 4.672 4.340 -0.001 0.000 0.263 176 L C -0.629 176.064 176.870 -0.296 0.000 0.943 176 L CA -0.821 53.928 54.840 -0.152 0.000 0.859 176 L CB 1.538 43.547 42.059 -0.083 0.000 1.313 176 L HN -0.151 nan 8.230 nan 0.000 0.406 177 Y N 1.495 121.650 120.300 -0.243 0.000 2.298 177 Y HA 0.698 5.248 4.550 -0.001 0.000 0.329 177 Y C 0.515 176.122 175.900 -0.488 0.000 1.293 177 Y CA -0.108 57.720 58.100 -0.453 0.000 1.388 177 Y CB 1.438 39.416 38.460 -0.804 0.000 1.309 177 Y HN 0.483 nan 8.280 nan 0.000 0.544 178 T N 2.983 117.486 114.554 -0.085 0.000 3.295 178 T HA 0.525 4.874 4.350 -0.001 0.000 0.331 178 T C -1.600 173.201 174.700 0.170 0.000 1.142 178 T CA -0.733 61.398 62.100 0.051 0.000 1.078 178 T CB 0.936 69.837 68.868 0.054 0.000 1.150 178 T HN 0.523 nan 8.240 nan 0.000 0.465 179 L N 0.726 122.115 121.223 0.275 0.000 2.397 179 L HA 1.069 5.408 4.340 -0.001 0.000 0.251 179 L C -0.664 176.361 176.870 0.258 0.000 1.064 179 L CA -0.748 54.258 54.840 0.276 0.000 0.859 179 L CB 1.885 44.134 42.059 0.316 0.000 1.468 179 L HN 0.697 nan 8.230 nan 0.000 0.411 180 S N -0.699 115.182 115.700 0.301 0.000 2.625 180 S HA 0.951 5.420 4.470 -0.001 0.000 0.271 180 S C -0.848 174.026 174.600 0.457 0.000 1.161 180 S CA -0.078 58.313 58.200 0.319 0.000 0.820 180 S CB 1.102 64.453 63.200 0.252 0.000 1.137 180 S HN 1.698 nan 8.310 nan 0.000 0.470 181 S N -0.124 115.846 115.700 0.449 0.000 2.556 181 S HA 0.860 5.329 4.470 -0.001 0.000 0.271 181 S C -0.736 174.199 174.600 0.557 0.000 1.135 181 S CA -0.305 58.192 58.200 0.496 0.000 0.858 181 S CB 1.390 64.877 63.200 0.478 0.000 1.114 181 S HN 1.844 nan 8.310 nan 0.000 0.468 182 S N 0.667 116.606 115.700 0.398 0.000 2.600 182 S HA 0.886 5.355 4.470 -0.001 0.000 0.300 182 S C -1.173 173.326 174.600 -0.168 0.000 1.087 182 S CA -0.852 57.462 58.200 0.191 0.000 0.965 182 S CB 1.626 64.968 63.200 0.237 0.000 1.089 182 S HN 1.348 nan 8.310 nan 0.000 0.496 183 V N 1.620 121.266 119.914 -0.448 0.000 2.655 183 V HA 0.485 4.605 4.120 -0.001 0.000 0.301 183 V C -0.830 175.056 176.094 -0.348 0.000 1.082 183 V CA -0.285 61.622 62.300 -0.655 0.000 0.899 183 V CB 2.261 33.183 31.823 -1.502 0.000 1.014 183 V HN 1.114 nan 8.190 nan 0.000 0.429 184 T N 5.711 120.146 114.554 -0.198 0.000 2.753 184 T HA 0.563 4.913 4.350 -0.001 0.000 0.297 184 T C -0.352 174.281 174.700 -0.111 0.000 0.981 184 T CA -0.222 61.813 62.100 -0.109 0.000 0.956 184 T CB 0.973 69.820 68.868 -0.036 0.000 0.936 184 T HN 0.739 nan 8.240 nan 0.000 0.463 185 V N 2.958 122.815 119.914 -0.095 0.000 2.769 185 V HA 0.788 4.907 4.120 -0.001 0.000 0.312 185 V C -2.666 173.405 176.094 -0.039 0.000 1.061 185 V CA -3.118 59.141 62.300 -0.069 0.000 0.931 185 V CB 1.697 33.480 31.823 -0.066 0.000 1.010 185 V HN 0.476 nan 8.190 nan 0.000 0.433 186 P HA 0.136 nan 4.420 nan 0.000 0.271 186 P C 0.764 178.058 177.300 -0.010 0.000 1.233 186 P CA 0.142 63.232 63.100 -0.016 0.000 0.789 186 P CB 0.782 32.474 31.700 -0.013 0.000 0.951 187 S N -0.325 115.372 115.700 -0.005 0.000 2.507 187 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 187 S C 1.797 176.398 174.600 0.002 0.000 0.988 187 S CA 0.925 59.125 58.200 -0.000 0.000 0.944 187 S CB -1.104 62.096 63.200 0.001 0.000 0.762 187 S HN 0.463 nan 8.310 nan 0.000 0.526 188 S N 3.279 118.979 115.700 0.000 0.000 2.359 188 S HA -0.048 4.421 4.470 -0.001 0.000 0.224 188 S C -0.434 174.169 174.600 0.005 0.000 1.035 188 S CA 1.376 59.577 58.200 0.002 0.000 1.018 188 S CB -1.456 61.744 63.200 0.001 0.000 0.876 188 S HN 0.623 nan 8.310 nan 0.000 0.448 189 P HA 0.245 nan 4.420 nan 0.000 0.262 189 P C 0.808 178.116 177.300 0.014 0.000 1.304 189 P CA 0.295 63.400 63.100 0.009 0.000 0.859 189 P CB 0.415 32.119 31.700 0.007 0.000 1.310 190 R N 2.374 122.882 120.500 0.012 0.000 2.052 190 R HA 0.069 4.408 4.340 -0.001 0.000 0.224 190 R C -0.674 175.640 176.300 0.024 0.000 1.165 190 R CA 1.670 57.782 56.100 0.019 0.000 0.939 190 R CB -2.175 28.134 30.300 0.015 0.000 0.834 190 R HN 0.059 nan 8.270 nan 0.000 0.435 191 P HA -0.063 nan 4.420 nan 0.000 0.214 191 P C -0.242 177.072 177.300 0.022 0.000 1.163 191 P CA 1.671 64.784 63.100 0.021 0.000 0.889 191 P CB -0.085 31.624 31.700 0.016 0.000 0.790 192 S N -0.577 115.135 115.700 0.019 0.000 2.475 192 S HA 0.546 5.015 4.470 -0.001 0.000 0.298 192 S C -0.738 173.875 174.600 0.021 0.000 1.119 192 S CA -0.721 57.490 58.200 0.019 0.000 1.085 192 S CB 1.345 64.554 63.200 0.015 0.000 1.028 192 S HN 0.200 nan 8.310 nan 0.000 0.489 193 E N 0.146 120.361 120.200 0.024 0.000 7.510 193 E HA -0.086 4.263 4.350 -0.001 0.000 0.222 193 E C -1.067 175.556 176.600 0.038 0.000 0.865 193 E CA -0.078 56.338 56.400 0.027 0.000 1.643 193 E CB -1.134 28.580 29.700 0.023 0.000 0.898 193 E HN 0.824 nan 8.360 nan 0.000 0.262 194 T N 1.792 116.371 114.554 0.041 0.000 2.932 194 T HA 0.307 4.656 4.350 -0.001 0.000 0.312 194 T C 0.146 174.891 174.700 0.076 0.000 1.071 194 T CA -0.195 61.937 62.100 0.053 0.000 1.128 194 T CB 0.816 69.710 68.868 0.045 0.000 0.984 194 T HN 0.210 nan 8.240 nan 0.000 0.549 195 V N 3.115 123.090 119.914 0.102 0.000 2.569 195 V HA 0.482 4.601 4.120 -0.001 0.000 0.301 195 V C -0.172 176.025 176.094 0.172 0.000 1.044 195 V CA -0.785 61.616 62.300 0.167 0.000 0.874 195 V CB 2.289 34.231 31.823 0.199 0.000 1.002 195 V HN 1.027 nan 8.190 nan 0.000 0.424 196 T N 3.080 117.732 114.554 0.163 0.000 2.841 196 T HA 0.266 4.615 4.350 -0.001 0.000 0.285 196 T C -0.537 174.105 174.700 -0.096 0.000 0.991 196 T CA -0.336 61.791 62.100 0.044 0.000 0.966 196 T CB 1.387 70.261 68.868 0.010 0.000 0.962 196 T HN 0.811 nan 8.240 nan 0.000 0.438 197 c N 5.151 123.570 118.600 -0.302 0.000 2.303 197 c HA 0.502 5.071 4.570 -0.001 0.000 0.341 197 c C -0.034 173.808 174.090 -0.413 0.000 1.244 197 c CA -0.765 55.136 56.329 -0.713 0.000 1.765 197 c CB -1.980 40.058 42.510 -0.787 0.000 2.379 197 c HN 0.920 nan 8.230 nan 0.000 0.530 198 N N 4.590 123.061 118.700 -0.382 0.000 2.476 198 N HA 0.505 5.244 4.740 -0.001 0.000 0.257 198 N C -0.709 174.669 175.510 -0.220 0.000 0.970 198 N CA -0.634 52.279 53.050 -0.228 0.000 0.938 198 N CB 1.748 40.147 38.487 -0.146 0.000 1.144 198 N HN 0.639 nan 8.380 nan 0.000 0.500 199 V N 0.043 119.844 119.914 -0.188 0.000 2.513 199 V HA 0.947 5.066 4.120 -0.001 0.000 0.299 199 V C -0.355 175.665 176.094 -0.123 0.000 1.035 199 V CA -0.799 61.401 62.300 -0.167 0.000 0.889 199 V CB 1.124 32.835 31.823 -0.186 0.000 0.988 199 V HN 0.675 nan 8.190 nan 0.000 0.440 200 A N 4.020 126.778 122.820 -0.103 0.000 2.343 200 A HA 0.625 4.944 4.320 -0.001 0.000 0.316 200 A C -0.620 176.938 177.584 -0.043 0.000 1.104 200 A CA -0.601 51.396 52.037 -0.067 0.000 0.768 200 A CB 0.919 19.881 19.000 -0.064 0.000 1.213 200 A HN 1.153 nan 8.150 nan 0.000 0.456 201 H N 4.423 123.408 119.070 -0.142 0.000 2.683 201 H HA 0.245 4.800 4.556 -0.002 0.000 0.270 201 H C -2.085 173.184 175.328 -0.098 0.000 1.201 201 H CA -1.882 54.074 56.048 -0.154 0.000 1.277 201 H CB 1.268 30.937 29.762 -0.156 0.000 1.400 201 H HN 0.382 nan 8.280 nan 0.000 0.504 202 P HA -0.220 nan 4.420 nan 0.000 0.214 202 P C 1.358 178.486 177.300 -0.287 0.000 1.169 202 P CA 2.167 65.124 63.100 -0.239 0.000 0.908 202 P CB 0.128 31.705 31.700 -0.206 0.000 0.791 203 A N -0.728 121.803 122.820 -0.482 0.000 2.194 203 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 203 A C 1.780 179.269 177.584 -0.158 0.000 1.162 203 A CA 2.121 53.963 52.037 -0.326 0.000 0.674 203 A CB -1.167 17.624 19.000 -0.347 0.000 0.789 203 A HN 0.380 nan 8.150 nan 0.000 0.470 204 S N -2.962 112.665 115.700 -0.122 0.000 2.937 204 S HA 0.314 4.783 4.470 -0.001 0.000 0.252 204 S C 0.378 174.999 174.600 0.034 0.000 1.022 204 S CA 0.631 58.867 58.200 0.060 0.000 1.079 204 S CB -0.404 62.948 63.200 0.254 0.000 1.035 204 S HN 0.725 nan 8.310 nan 0.000 0.594 205 S N 1.089 116.778 115.700 -0.018 0.000 3.549 205 S HA -0.139 4.331 4.470 -0.001 0.000 0.366 205 S C 0.142 174.744 174.600 0.003 0.000 1.012 205 S CA 1.134 59.325 58.200 -0.014 0.000 1.141 205 S CB -2.142 61.053 63.200 -0.009 0.000 0.910 205 S HN 0.787 nan 8.310 nan 0.000 0.471 206 T N 1.147 115.712 114.554 0.018 0.000 2.888 206 T HA 0.661 5.010 4.350 -0.001 0.000 0.284 206 T C -0.162 174.533 174.700 -0.007 0.000 1.017 206 T CA -0.612 61.498 62.100 0.017 0.000 1.022 206 T CB 1.647 70.541 68.868 0.044 0.000 1.013 206 T HN 0.176 nan 8.240 nan 0.000 0.465 207 K N 1.663 122.048 120.400 -0.025 0.000 2.535 207 K HA 0.676 4.995 4.320 -0.001 0.000 0.250 207 K C -1.672 174.896 176.600 -0.054 0.000 0.948 207 K CA -0.489 55.772 56.287 -0.043 0.000 0.796 207 K CB 1.746 34.222 32.500 -0.038 0.000 1.216 207 K HN 0.347 nan 8.250 nan 0.000 0.432 208 V N 3.153 123.021 119.914 -0.077 0.000 2.531 208 V HA 0.430 4.549 4.120 -0.001 0.000 0.301 208 V C -1.165 174.870 176.094 -0.098 0.000 1.034 208 V CA -0.922 61.327 62.300 -0.086 0.000 0.865 208 V CB 1.959 33.717 31.823 -0.108 0.000 0.995 208 V HN 0.697 nan 8.190 nan 0.000 0.424 209 D N 3.892 124.245 120.400 -0.079 0.000 2.414 209 D HA 0.434 5.073 4.640 -0.001 0.000 0.232 209 D C -0.410 175.849 176.300 -0.068 0.000 1.070 209 D CA -0.594 53.358 54.000 -0.080 0.000 0.839 209 D CB 2.086 42.852 40.800 -0.055 0.000 1.079 209 D HN 0.239 nan 8.370 nan 0.000 0.521 210 K N 1.737 122.084 120.400 -0.088 0.000 2.389 210 K HA 0.226 4.545 4.320 -0.001 0.000 0.261 210 K C -0.191 176.394 176.600 -0.025 0.000 1.014 210 K CA -0.498 55.757 56.287 -0.053 0.000 0.920 210 K CB 0.973 33.437 32.500 -0.060 0.000 1.149 210 K HN 0.019 nan 8.250 nan 0.000 0.444 211 K N 3.429 123.832 120.400 0.005 0.000 2.382 211 K HA 0.150 4.469 4.320 -0.001 0.000 0.286 211 K C -0.069 176.566 176.600 0.058 0.000 1.062 211 K CA 0.088 56.395 56.287 0.034 0.000 1.000 211 K CB 0.266 32.785 32.500 0.031 0.000 0.954 211 K HN 0.496 nan 8.250 nan 0.000 0.470 212 I N 4.642 125.268 120.570 0.094 0.000 2.576 212 I HA -0.036 4.133 4.170 -0.001 0.000 0.288 212 I C 0.045 176.217 176.117 0.091 0.000 1.126 212 I CA -0.078 61.292 61.300 0.117 0.000 1.362 212 I CB 0.096 38.212 38.000 0.192 0.000 1.419 212 I HN 0.211 nan 8.210 nan 0.000 0.533 213 V N 8.574 128.533 119.914 0.074 0.000 2.630 213 V HA 0.413 4.532 4.120 -0.001 0.000 0.305 213 V C -1.594 174.533 176.094 0.054 0.000 1.046 213 V CA -1.408 60.926 62.300 0.058 0.000 0.934 213 V CB 1.598 33.449 31.823 0.047 0.000 1.003 213 V HN 0.623 nan 8.190 nan 0.000 0.451 214 P HA 0.255 nan 4.420 nan 0.000 0.282 214 P C -0.892 176.428 177.300 0.033 0.000 1.286 214 P CA -0.523 62.600 63.100 0.038 0.000 0.777 214 P CB 0.712 32.430 31.700 0.031 0.000 1.184 215 R N 0.491 121.007 120.500 0.027 0.000 2.255 215 R HA 0.334 4.673 4.340 -0.001 0.000 0.326 215 R C -0.857 175.454 176.300 0.018 0.000 0.986 215 R CA -0.431 55.682 56.100 0.022 0.000 0.847 215 R CB 0.511 30.822 30.300 0.019 0.000 1.111 215 R HN 0.351 nan 8.270 nan 0.000 0.452 216 D N 3.254 123.665 120.400 0.017 0.000 2.477 216 D HA 0.273 4.913 4.640 -0.001 0.000 0.239 216 D C -0.534 175.774 176.300 0.012 0.000 1.102 216 D CA -0.065 53.944 54.000 0.015 0.000 0.901 216 D CB 0.780 41.589 40.800 0.016 0.000 1.026 216 D HN 0.396 nan 8.370 nan 0.000 0.515 217 C N 0.000 119.306 119.300 0.010 0.000 2.653 217 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 217 C CA 0.000 59.023 59.018 0.008 0.000 1.963 217 C CB 0.000 27.744 27.740 0.007 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568