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 2bkz_1_C DATA FIRST_RESID 0 DATA SEQUENCE DMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY THEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLR 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.242 176.300 -0.096 0.000 2.045 0 D CA 0.000 53.948 54.000 -0.086 0.000 0.868 0 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 1 M N 1.168 120.754 119.600 -0.023 0.000 2.346 1 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 1 M C 1.362 177.647 176.300 -0.025 0.000 1.064 1 M CA 1.376 56.670 55.300 -0.010 0.000 1.083 1 M CB -0.535 32.000 32.600 -0.107 0.000 1.399 1 M HN 0.144 nan 8.290 nan 0.000 0.435 2 E N 0.134 120.300 120.200 -0.057 0.000 2.204 2 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 2 E C 1.410 177.953 176.600 -0.095 0.000 0.989 2 E CA 0.653 57.018 56.400 -0.059 0.000 0.824 2 E CB -0.336 29.331 29.700 -0.054 0.000 0.756 2 E HN 0.542 nan 8.360 nan 0.000 0.477 3 N N 0.019 118.606 118.700 -0.189 0.000 2.521 3 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 3 N C -0.202 175.090 175.510 -0.364 0.000 1.146 3 N CA 0.343 53.216 53.050 -0.295 0.000 0.893 3 N CB 0.007 38.248 38.487 -0.411 0.000 0.975 3 N HN 0.009 nan 8.380 nan 0.000 0.451 4 F N 0.709 120.602 119.950 -0.095 0.000 2.421 4 F HA 0.319 4.846 4.527 0.000 0.000 0.337 4 F C 0.589 176.334 175.800 -0.092 0.000 1.105 4 F CA -1.086 56.854 58.000 -0.100 0.000 1.049 4 F CB 1.391 40.306 39.000 -0.142 0.000 1.139 4 F HN -0.234 nan 8.300 nan 0.000 0.479 5 Q N 3.811 123.712 119.800 0.169 0.000 2.368 5 Q HA 0.295 4.635 4.340 -0.000 0.000 0.263 5 Q C -1.030 174.998 176.000 0.046 0.000 1.009 5 Q CA -0.566 55.276 55.803 0.066 0.000 0.818 5 Q CB 0.927 29.688 28.738 0.039 0.000 1.239 5 Q HN 0.475 nan 8.270 nan 0.000 0.464 6 K N 2.757 123.160 120.400 0.005 0.000 2.412 6 K HA 0.110 4.430 4.320 -0.000 0.000 0.281 6 K C 0.166 176.789 176.600 0.039 0.000 1.027 6 K CA -0.145 56.140 56.287 -0.003 0.000 0.989 6 K CB 1.097 33.561 32.500 -0.061 0.000 0.935 6 K HN 0.484 nan 8.250 nan 0.000 0.475 7 V N 2.084 122.034 119.914 0.061 0.000 2.521 7 V HA -0.046 4.074 4.120 -0.000 0.000 0.239 7 V C 0.296 176.439 176.094 0.083 0.000 1.053 7 V CA 0.957 63.285 62.300 0.046 0.000 1.073 7 V CB -0.163 31.660 31.823 0.000 0.000 0.746 7 V HN 0.983 nan 8.190 nan 0.000 0.476 8 E N -0.370 119.909 120.200 0.131 0.000 2.388 8 E HA 0.320 4.670 4.350 -0.000 0.000 0.281 8 E C -1.086 175.606 176.600 0.155 0.000 1.046 8 E CA -0.873 55.611 56.400 0.140 0.000 0.825 8 E CB 1.550 31.300 29.700 0.083 0.000 1.243 8 E HN 0.109 nan 8.360 nan 0.000 0.438 9 K N 2.136 122.578 120.400 0.069 0.000 2.350 9 K HA 0.259 4.579 4.320 -0.000 0.000 0.279 9 K C 0.622 177.180 176.600 -0.070 0.000 1.027 9 K CA 0.065 56.253 56.287 -0.165 0.000 0.969 9 K CB 0.470 32.826 32.500 -0.239 0.000 0.954 9 K HN 0.656 nan 8.250 nan 0.000 0.474 10 I N -0.119 120.404 120.570 -0.078 0.000 4.439 10 I HA 0.452 4.622 4.170 -0.000 0.000 0.331 10 I C 0.387 176.485 176.117 -0.032 0.000 1.345 10 I CA -0.604 60.690 61.300 -0.009 0.000 1.193 10 I CB 1.139 39.177 38.000 0.064 0.000 1.221 10 I HN 0.570 nan 8.210 nan 0.000 0.429 11 G N 0.732 109.493 108.800 -0.066 0.000 2.632 11 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 11 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 11 G C -1.811 173.074 174.900 -0.025 0.000 1.465 11 G CA -0.369 44.720 45.100 -0.019 0.000 0.824 11 G HN 0.162 nan 8.290 nan 0.000 0.509 12 E N -1.302 118.879 120.200 -0.032 0.000 2.460 12 E HA 0.777 5.127 4.350 -0.000 0.000 0.277 12 E C -0.075 176.293 176.600 -0.385 0.000 1.010 12 E CA -0.495 55.794 56.400 -0.184 0.000 0.838 12 E CB 2.769 32.361 29.700 -0.179 0.000 1.448 12 E HN 1.295 nan 8.360 nan 0.000 0.462 13 G N -0.840 107.568 108.800 -0.654 0.000 2.344 13 G HA2 0.023 3.983 3.960 -0.000 0.000 0.282 13 G HA3 0.023 3.983 3.960 -0.000 0.000 0.282 13 G C 0.118 174.648 174.900 -0.616 0.000 1.281 13 G CA 0.002 44.706 45.100 -0.660 0.000 0.877 13 G HN 0.352 nan 8.290 nan 0.000 0.494 14 T N 0.449 114.764 114.554 -0.399 0.000 2.857 14 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 14 T C 2.087 176.681 174.700 -0.176 0.000 1.048 14 T CA 2.573 64.548 62.100 -0.209 0.000 1.139 14 T CB -0.484 68.337 68.868 -0.078 0.000 0.874 14 T HN 0.604 nan 8.240 nan 0.000 0.455 15 Y N 1.668 121.959 120.300 -0.015 0.000 2.207 15 Y HA 0.272 4.822 4.550 0.000 0.000 0.287 15 Y C 1.564 177.456 175.900 -0.013 0.000 1.156 15 Y CA 0.451 58.545 58.100 -0.010 0.000 1.182 15 Y CB -0.943 37.516 38.460 -0.003 0.000 0.979 15 Y HN 0.286 nan 8.280 nan 0.000 0.521 16 G N -0.624 108.026 108.800 -0.250 0.000 2.104 16 G HA2 0.268 4.228 3.960 -0.000 0.000 0.055 16 G HA3 0.268 4.228 3.960 -0.000 0.000 0.055 16 G C -1.331 173.499 174.900 -0.116 0.000 0.815 16 G CA -0.229 44.842 45.100 -0.048 0.000 1.125 16 G HN 0.339 nan 8.290 nan 0.000 0.379 17 V N 0.017 120.060 119.914 0.214 0.000 3.048 17 V HA 0.670 4.790 4.120 -0.000 0.000 0.303 17 V C -0.719 175.516 176.094 0.234 0.000 1.214 17 V CA -0.685 61.694 62.300 0.132 0.000 0.984 17 V CB 2.005 33.767 31.823 -0.101 0.000 1.054 17 V HN 0.893 nan 8.190 nan 0.000 0.430 18 V N 3.516 123.473 119.914 0.071 0.000 2.378 18 V HA 0.544 4.664 4.120 -0.000 0.000 0.288 18 V C -1.136 174.936 176.094 -0.037 0.000 1.016 18 V CA -0.595 61.756 62.300 0.084 0.000 0.840 18 V CB 1.163 33.002 31.823 0.027 0.000 0.994 18 V HN 0.740 nan 8.190 nan 0.000 0.431 19 Y N 2.453 122.814 120.300 0.103 0.000 2.496 19 Y HA 0.548 5.098 4.550 0.000 0.000 0.331 19 Y C 0.345 176.298 175.900 0.088 0.000 1.140 19 Y CA -1.096 57.055 58.100 0.086 0.000 1.166 19 Y CB 1.394 39.895 38.460 0.068 0.000 1.249 19 Y HN 0.458 nan 8.280 nan 0.000 0.479 20 K N 1.519 122.069 120.400 0.249 0.000 2.183 20 K HA 0.829 5.149 4.320 -0.000 0.000 0.274 20 K C -1.196 175.445 176.600 0.069 0.000 1.009 20 K CA -0.333 56.048 56.287 0.156 0.000 0.888 20 K CB 0.712 33.261 32.500 0.081 0.000 1.078 20 K HN 0.847 nan 8.250 nan 0.000 0.459 21 A N 3.828 126.648 122.820 -0.001 0.000 2.569 21 A HA 0.629 4.949 4.320 -0.000 0.000 0.290 21 A C -1.473 176.120 177.584 0.014 0.000 1.136 21 A CA -0.919 51.112 52.037 -0.009 0.000 0.710 21 A CB 1.615 20.559 19.000 -0.093 0.000 1.303 21 A HN 0.805 nan 8.150 nan 0.000 0.413 22 R N 1.125 121.682 120.500 0.094 0.000 2.575 22 R HA 0.290 4.630 4.340 -0.000 0.000 0.293 22 R C -1.262 175.157 176.300 0.198 0.000 0.983 22 R CA -0.662 55.500 56.100 0.104 0.000 0.887 22 R CB 1.206 31.520 30.300 0.024 0.000 1.184 22 R HN 0.816 nan 8.270 nan 0.000 0.445 23 N N 3.703 122.499 118.700 0.160 0.000 2.405 23 N HA -0.002 4.738 4.740 -0.000 0.000 0.260 23 N C 0.159 175.631 175.510 -0.063 0.000 1.152 23 N CA 0.378 53.412 53.050 -0.026 0.000 0.948 23 N CB 1.033 39.486 38.487 -0.056 0.000 1.111 23 N HN 0.628 nan 8.380 nan 0.000 0.485 24 K N 3.005 123.348 120.400 -0.095 0.000 2.152 24 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 24 K C 1.455 178.010 176.600 -0.074 0.000 1.048 24 K CA 1.163 57.408 56.287 -0.070 0.000 0.933 24 K CB 0.240 32.697 32.500 -0.072 0.000 0.721 24 K HN 0.536 nan 8.250 nan 0.000 0.447 25 L N -0.033 121.127 121.223 -0.104 0.000 2.249 25 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 25 L C 2.404 179.236 176.870 -0.064 0.000 1.090 25 L CA 1.150 55.940 54.840 -0.084 0.000 0.802 25 L CB -0.241 41.757 42.059 -0.101 0.000 0.947 25 L HN 0.289 nan 8.230 nan 0.000 0.453 26 T N -4.898 109.617 114.554 -0.066 0.000 2.990 26 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 26 T C 1.515 176.200 174.700 -0.025 0.000 1.041 26 T CA 0.539 62.614 62.100 -0.042 0.000 1.010 26 T CB 0.847 69.691 68.868 -0.040 0.000 1.003 26 T HN 0.366 nan 8.240 nan 0.000 0.499 27 G N 1.669 110.455 108.800 -0.024 0.000 2.179 27 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 27 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 27 G C -0.108 174.793 174.900 0.001 0.000 0.977 27 G CA 0.337 45.430 45.100 -0.011 0.000 0.641 27 G HN 0.916 nan 8.290 nan 0.000 0.533 28 E N 0.615 120.823 120.200 0.014 0.000 2.415 28 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 28 E C 0.389 177.018 176.600 0.047 0.000 0.995 28 E CA -0.343 56.077 56.400 0.034 0.000 0.915 28 E CB 0.574 30.305 29.700 0.051 0.000 0.951 28 E HN 0.160 nan 8.360 nan 0.000 0.449 29 V N 5.367 125.288 119.914 0.012 0.000 2.546 29 V HA 0.333 4.453 4.120 -0.000 0.000 0.284 29 V C 0.212 176.323 176.094 0.028 0.000 1.050 29 V CA -0.262 62.010 62.300 -0.046 0.000 0.981 29 V CB 1.334 33.044 31.823 -0.188 0.000 0.990 29 V HN 0.567 nan 8.190 nan 0.000 0.474 30 V N 3.379 123.313 119.914 0.034 0.000 3.202 30 V HA 0.918 5.038 4.120 -0.000 0.000 0.306 30 V C -0.704 175.486 176.094 0.160 0.000 1.283 30 V CA -0.372 62.001 62.300 0.121 0.000 1.065 30 V CB 2.629 34.508 31.823 0.094 0.000 1.079 30 V HN 1.022 nan 8.190 nan 0.000 0.448 31 A N 3.341 126.290 122.820 0.214 0.000 2.303 31 A HA 0.838 5.158 4.320 -0.000 0.000 0.320 31 A C -1.242 176.457 177.584 0.192 0.000 1.192 31 A CA -0.472 51.705 52.037 0.234 0.000 0.821 31 A CB 0.756 19.874 19.000 0.198 0.000 1.188 31 A HN 0.726 nan 8.150 nan 0.000 0.492 32 L N 2.425 123.740 121.223 0.154 0.000 2.280 32 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 32 L C 0.182 177.235 176.870 0.306 0.000 1.023 32 L CA -0.509 54.426 54.840 0.158 0.000 0.819 32 L CB 1.690 43.764 42.059 0.024 0.000 1.212 32 L HN 0.783 nan 8.230 nan 0.000 0.420 33 K N 4.717 125.310 120.400 0.322 0.000 2.292 33 K HA 0.245 4.565 4.320 -0.000 0.000 0.270 33 K C -0.413 176.327 176.600 0.235 0.000 1.062 33 K CA -0.554 55.894 56.287 0.268 0.000 0.916 33 K CB 0.822 33.459 32.500 0.229 0.000 1.166 33 K HN 0.355 nan 8.250 nan 0.000 0.458 34 K N 4.940 125.498 120.400 0.262 0.000 2.205 34 K HA 0.297 4.617 4.320 -0.000 0.000 0.279 34 K C -0.878 175.727 176.600 0.009 0.000 1.027 34 K CA -0.438 55.859 56.287 0.017 0.000 0.932 34 K CB 0.647 33.218 32.500 0.120 0.000 1.032 34 K HN 0.590 nan 8.250 nan 0.000 0.466 35 I N 4.770 125.247 120.570 -0.155 0.000 2.468 35 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 35 I C -0.266 175.775 176.117 -0.127 0.000 1.038 35 I CA -0.785 60.474 61.300 -0.068 0.000 1.083 35 I CB 1.812 39.782 38.000 -0.050 0.000 1.223 35 I HN 0.519 nan 8.210 nan 0.000 0.443 36 R N 6.190 126.650 120.500 -0.068 0.000 2.347 36 R HA 0.520 4.860 4.340 -0.000 0.000 0.304 36 R C -0.831 175.443 176.300 -0.043 0.000 1.072 36 R CA -0.392 55.672 56.100 -0.061 0.000 0.980 36 R CB 0.826 31.109 30.300 -0.029 0.000 0.986 36 R HN 0.492 nan 8.270 nan 0.000 0.448 37 L N 1.868 123.067 121.223 -0.041 0.000 2.343 37 L HA 0.245 4.585 4.340 -0.000 0.000 0.275 37 L C 0.244 177.116 176.870 0.004 0.000 1.056 37 L CA -0.617 54.212 54.840 -0.019 0.000 0.804 37 L CB 1.209 43.261 42.059 -0.012 0.000 1.203 37 L HN 0.462 nan 8.230 nan 0.000 0.440 38 D N 1.049 121.455 120.400 0.010 0.000 2.428 38 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 38 D C 0.446 176.761 176.300 0.026 0.000 1.123 38 D CA -0.242 53.767 54.000 0.015 0.000 0.869 38 D CB 1.322 42.129 40.800 0.013 0.000 1.032 38 D HN 0.475 nan 8.370 nan 0.000 0.506 39 T N 2.834 117.406 114.554 0.030 0.000 3.284 39 T HA -0.032 4.318 4.350 -0.000 0.000 0.252 39 T C 1.099 175.817 174.700 0.029 0.000 1.144 39 T CA 0.411 62.534 62.100 0.038 0.000 1.021 39 T CB 0.059 68.951 68.868 0.040 0.000 0.984 39 T HN 0.655 nan 8.240 nan 0.000 0.545 40 E N -1.432 118.782 120.200 0.024 0.000 2.673 40 E HA 0.101 4.451 4.350 -0.000 0.000 0.215 40 E C 0.880 177.491 176.600 0.017 0.000 0.935 40 E CA -0.036 56.376 56.400 0.019 0.000 1.341 40 E CB 0.195 29.905 29.700 0.016 0.000 1.277 40 E HN 0.171 nan 8.360 nan 0.000 0.667 41 T N -0.123 114.441 114.554 0.018 0.000 2.964 41 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 41 T C 1.233 175.943 174.700 0.017 0.000 0.982 41 T CA 0.525 62.634 62.100 0.015 0.000 0.959 41 T CB 0.872 69.747 68.868 0.012 0.000 1.141 41 T HN 0.175 nan 8.240 nan 0.000 0.494 42 E N 0.111 120.323 120.200 0.020 0.000 2.713 42 E HA 0.423 4.773 4.350 -0.000 0.000 0.201 42 E C 1.171 177.788 176.600 0.028 0.000 0.935 42 E CA 0.827 57.240 56.400 0.022 0.000 1.273 42 E CB 0.791 30.502 29.700 0.018 0.000 1.221 42 E HN 0.353 nan 8.360 nan 0.000 0.547 43 G N 0.829 109.648 108.800 0.033 0.000 2.488 43 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.237 43 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.237 43 G C -0.544 174.377 174.900 0.035 0.000 1.209 43 G CA -0.214 44.914 45.100 0.048 0.000 0.929 43 G HN 0.276 nan 8.290 nan 0.000 0.578 44 V N 3.355 123.293 119.914 0.041 0.000 2.432 44 V HA 0.431 4.551 4.120 -0.000 0.000 0.271 44 V C -1.393 174.709 176.094 0.014 0.000 1.046 44 V CA -0.575 61.729 62.300 0.006 0.000 0.945 44 V CB 0.979 32.808 31.823 0.011 0.000 0.992 44 V HN 0.611 nan 8.190 nan 0.000 0.471 45 P HA 0.084 nan 4.420 nan 0.000 0.265 45 P C 0.940 178.260 177.300 0.033 0.000 1.187 45 P CA 0.227 63.342 63.100 0.025 0.000 0.766 45 P CB 0.543 32.260 31.700 0.027 0.000 0.820 46 S N 1.226 116.952 115.700 0.043 0.000 2.387 46 S HA -0.187 4.283 4.470 -0.000 0.000 0.230 46 S C 1.830 176.463 174.600 0.054 0.000 1.035 46 S CA 2.069 60.300 58.200 0.051 0.000 1.014 46 S CB -1.143 62.095 63.200 0.062 0.000 0.836 46 S HN 0.748 nan 8.310 nan 0.000 0.466 47 T N 1.103 115.690 114.554 0.056 0.000 2.788 47 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 47 T C 1.919 176.650 174.700 0.051 0.000 1.044 47 T CA 1.116 63.250 62.100 0.055 0.000 1.139 47 T CB -0.543 68.363 68.868 0.062 0.000 0.867 47 T HN 0.395 nan 8.240 nan 0.000 0.454 48 A N 1.734 124.579 122.820 0.041 0.000 1.897 48 A HA 0.153 4.473 4.320 -0.000 0.000 0.215 48 A C 2.397 179.996 177.584 0.025 0.000 1.181 48 A CA 0.926 52.980 52.037 0.028 0.000 0.620 48 A CB -0.616 18.383 19.000 -0.000 0.000 0.821 48 A HN 0.432 nan 8.150 nan 0.000 0.443 49 I N 0.122 120.709 120.570 0.028 0.000 2.163 49 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 49 I C 2.589 178.730 176.117 0.039 0.000 1.085 49 I CA 1.622 62.941 61.300 0.032 0.000 1.347 49 I CB -1.206 36.817 38.000 0.038 0.000 1.044 49 I HN 0.379 nan 8.210 nan 0.000 0.408 50 R N 0.198 120.729 120.500 0.051 0.000 2.073 50 R HA -0.152 4.188 4.340 -0.000 0.000 0.229 50 R C 2.180 178.524 176.300 0.074 0.000 1.120 50 R CA 1.172 57.310 56.100 0.063 0.000 0.967 50 R CB -0.289 30.053 30.300 0.069 0.000 0.862 50 R HN 0.446 nan 8.270 nan 0.000 0.436 51 E N 1.276 121.524 120.200 0.081 0.000 2.051 51 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 51 E C 1.957 178.584 176.600 0.045 0.000 0.991 51 E CA 1.159 57.624 56.400 0.110 0.000 0.799 51 E CB -0.021 29.760 29.700 0.135 0.000 0.748 51 E HN 0.231 nan 8.360 nan 0.000 0.449 52 I N 1.111 121.691 120.570 0.017 0.000 2.142 52 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 52 I C 2.793 178.895 176.117 -0.025 0.000 1.078 52 I CA 1.429 62.712 61.300 -0.028 0.000 1.343 52 I CB -0.503 37.478 38.000 -0.030 0.000 1.046 52 I HN 0.245 nan 8.210 nan 0.000 0.405 53 S N 1.326 117.026 115.700 0.000 0.000 2.382 53 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 53 S C 1.971 176.573 174.600 0.003 0.000 1.027 53 S CA 1.062 59.264 58.200 0.005 0.000 0.991 53 S CB -0.821 62.391 63.200 0.019 0.000 0.823 53 S HN 0.402 nan 8.310 nan 0.000 0.469 54 L N -0.222 121.007 121.223 0.010 0.000 2.127 54 L HA 0.144 4.484 4.340 -0.000 0.000 0.203 54 L C 2.581 179.407 176.870 -0.072 0.000 1.080 54 L CA 0.485 55.331 54.840 0.010 0.000 0.768 54 L CB -0.509 41.596 42.059 0.077 0.000 0.924 54 L HN 0.274 nan 8.230 nan 0.000 0.444 55 L N 0.944 122.080 121.223 -0.144 0.000 2.131 55 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 55 L C 2.521 179.305 176.870 -0.143 0.000 1.092 55 L CA 1.695 56.377 54.840 -0.263 0.000 0.759 55 L CB -0.598 41.315 42.059 -0.244 0.000 0.903 55 L HN 0.293 nan 8.230 nan 0.000 0.435 56 K N -1.299 119.050 120.400 -0.085 0.000 2.555 56 K HA -0.100 4.220 4.320 -0.000 0.000 0.193 56 K C 1.308 177.898 176.600 -0.017 0.000 1.032 56 K CA 1.146 57.400 56.287 -0.055 0.000 1.004 56 K CB -0.136 32.336 32.500 -0.047 0.000 0.804 56 K HN 0.391 nan 8.250 nan 0.000 0.496 57 E N 0.670 120.868 120.200 -0.004 0.000 2.476 57 E HA 0.173 4.523 4.350 -0.000 0.000 0.199 57 E C -0.406 176.255 176.600 0.102 0.000 1.021 57 E CA -0.138 56.294 56.400 0.053 0.000 0.907 57 E CB 0.435 30.169 29.700 0.058 0.000 0.974 57 E HN 0.269 nan 8.360 nan 0.000 0.489 58 L N 1.971 123.222 121.223 0.048 0.000 2.313 58 L HA 0.327 4.667 4.340 -0.000 0.000 0.273 58 L C -0.330 176.561 176.870 0.035 0.000 1.028 58 L CA -0.293 54.624 54.840 0.128 0.000 0.871 58 L CB 0.763 42.824 42.059 0.004 0.000 1.242 58 L HN -0.034 nan 8.230 nan 0.000 0.434 59 N N 3.122 121.848 118.700 0.043 0.000 2.501 59 N HA 0.258 4.998 4.740 -0.000 0.000 0.245 59 N C -1.282 173.998 175.510 -0.383 0.000 0.974 59 N CA -0.342 52.639 53.050 -0.114 0.000 0.941 59 N CB 0.755 39.212 38.487 -0.049 0.000 1.122 59 N HN 0.540 nan 8.380 nan 0.000 0.507 60 H N 3.296 122.069 119.070 -0.495 0.000 3.046 60 H HA 0.249 4.805 4.556 -0.000 0.000 0.363 60 H C -2.300 172.828 175.328 -0.334 0.000 1.203 60 H CA -1.254 54.415 56.048 -0.633 0.000 1.169 60 H CB 2.487 31.645 29.762 -1.005 0.000 1.851 60 H HN 0.340 nan 8.280 nan 0.000 0.546 61 P HA -0.032 nan 4.420 nan 0.000 0.218 61 P C 0.008 177.311 177.300 0.005 0.000 1.149 61 P CA 1.305 64.302 63.100 -0.172 0.000 0.817 61 P CB 0.290 31.838 31.700 -0.253 0.000 0.785 62 N N -0.864 117.974 118.700 0.231 0.000 2.327 62 N HA 0.227 4.967 4.740 -0.000 0.000 0.231 62 N C -0.300 175.213 175.510 0.005 0.000 1.130 62 N CA -0.030 53.063 53.050 0.071 0.000 0.845 62 N CB 0.044 38.541 38.487 0.017 0.000 1.073 62 N HN 0.145 nan 8.380 nan 0.000 0.496 63 I N 0.370 120.950 120.570 0.016 0.000 2.534 63 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 63 I C -0.235 175.881 176.117 -0.001 0.000 1.077 63 I CA -1.125 60.185 61.300 0.017 0.000 1.051 63 I CB 2.253 40.236 38.000 -0.029 0.000 1.234 63 I HN -0.183 nan 8.210 nan 0.000 0.425 64 V N 6.809 126.742 119.914 0.032 0.000 2.644 64 V HA -0.059 4.061 4.120 -0.000 0.000 0.305 64 V C 0.437 176.572 176.094 0.068 0.000 1.053 64 V CA 0.596 62.917 62.300 0.035 0.000 1.186 64 V CB 0.766 32.598 31.823 0.015 0.000 0.895 64 V HN 0.726 nan 8.190 nan 0.000 0.490 65 K N 5.520 125.968 120.400 0.079 0.000 2.234 65 K HA 0.376 4.696 4.320 -0.000 0.000 0.282 65 K C -0.753 175.909 176.600 0.103 0.000 1.039 65 K CA -0.765 55.554 56.287 0.054 0.000 0.928 65 K CB 1.042 33.553 32.500 0.017 0.000 1.039 65 K HN 0.623 nan 8.250 nan 0.000 0.470 66 L N 6.718 127.925 121.223 -0.026 0.000 2.261 66 L HA 0.198 4.538 4.340 -0.000 0.000 0.289 66 L C 0.184 176.954 176.870 -0.167 0.000 1.059 66 L CA 0.249 54.943 54.840 -0.244 0.000 0.816 66 L CB 0.721 42.594 42.059 -0.310 0.000 1.191 66 L HN 0.828 nan 8.230 nan 0.000 0.431 67 L N 3.023 124.156 121.223 -0.150 0.000 2.307 67 L HA 0.300 4.640 4.340 -0.000 0.000 0.211 67 L C 0.139 176.973 176.870 -0.061 0.000 1.099 67 L CA 0.367 55.170 54.840 -0.063 0.000 0.816 67 L CB -0.092 41.969 42.059 0.004 0.000 0.952 67 L HN 0.659 nan 8.230 nan 0.000 0.455 68 D N -2.364 117.969 120.400 -0.113 0.000 2.764 68 D HA 0.368 5.008 4.640 -0.000 0.000 0.293 68 D C -1.620 174.628 176.300 -0.087 0.000 1.287 68 D CA -0.208 53.758 54.000 -0.057 0.000 0.768 68 D CB 2.214 43.032 40.800 0.030 0.000 1.288 68 D HN -0.353 nan 8.370 nan 0.000 0.426 69 V N 1.726 121.627 119.914 -0.021 0.000 2.567 69 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 69 V C -0.709 175.431 176.094 0.076 0.000 1.047 69 V CA -0.555 61.745 62.300 0.001 0.000 0.880 69 V CB 1.505 33.318 31.823 -0.015 0.000 1.009 69 V HN 0.405 nan 8.190 nan 0.000 0.429 70 I N 4.573 125.223 120.570 0.134 0.000 2.355 70 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 70 I C -0.251 176.015 176.117 0.248 0.000 0.999 70 I CA -0.299 61.113 61.300 0.187 0.000 1.163 70 I CB 1.204 39.318 38.000 0.190 0.000 1.316 70 I HN 0.545 nan 8.210 nan 0.000 0.454 71 H N 5.850 124.983 119.070 0.106 0.000 2.691 71 H HA 0.410 4.966 4.556 0.000 0.000 0.281 71 H C 0.114 175.491 175.328 0.081 0.000 1.121 71 H CA -0.359 55.739 56.048 0.082 0.000 1.254 71 H CB 0.611 30.401 29.762 0.046 0.000 1.390 71 H HN 0.773 nan 8.280 nan 0.000 0.491 72 T N 0.766 115.532 114.554 0.353 0.000 2.994 72 T HA 0.141 4.491 4.350 -0.000 0.000 0.322 72 T C 1.328 176.155 174.700 0.213 0.000 1.199 72 T CA -0.457 61.778 62.100 0.224 0.000 0.945 72 T CB 0.909 69.897 68.868 0.199 0.000 1.754 72 T HN 0.379 nan 8.240 nan 0.000 0.571 73 E N 0.994 121.270 120.200 0.127 0.000 2.046 73 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 73 E C 1.869 178.534 176.600 0.109 0.000 0.982 73 E CA 1.062 57.517 56.400 0.092 0.000 0.800 73 E CB -0.182 29.553 29.700 0.057 0.000 0.756 73 E HN 0.588 nan 8.360 nan 0.000 0.449 74 N N 0.338 119.094 118.700 0.093 0.000 2.273 74 N HA 0.053 4.793 4.740 -0.000 0.000 0.192 74 N C -0.106 175.416 175.510 0.019 0.000 1.132 74 N CA 0.227 53.312 53.050 0.058 0.000 0.887 74 N CB 0.988 39.500 38.487 0.042 0.000 1.048 74 N HN -0.049 nan 8.380 nan 0.000 0.490 75 K N 0.506 120.918 120.400 0.020 0.000 2.328 75 K HA 0.511 4.831 4.320 -0.000 0.000 0.246 75 K C -1.255 175.248 176.600 -0.161 0.000 0.955 75 K CA -0.593 55.614 56.287 -0.133 0.000 0.817 75 K CB 2.406 34.751 32.500 -0.259 0.000 1.208 75 K HN -0.150 nan 8.250 nan 0.000 0.432 76 L N 2.313 123.340 121.223 -0.327 0.000 2.349 76 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 76 L C -1.888 174.807 176.870 -0.291 0.000 0.996 76 L CA -0.350 54.322 54.840 -0.278 0.000 0.825 76 L CB 0.745 42.602 42.059 -0.337 0.000 1.243 76 L HN 0.555 nan 8.230 nan 0.000 0.412 77 Y N 5.291 125.571 120.300 -0.033 0.000 2.335 77 Y HA 0.589 5.139 4.550 -0.000 0.000 0.338 77 Y C -0.427 175.438 175.900 -0.057 0.000 0.977 77 Y CA -0.751 57.336 58.100 -0.021 0.000 1.114 77 Y CB 1.714 40.159 38.460 -0.025 0.000 1.182 77 Y HN 0.353 nan 8.280 nan 0.000 0.463 78 L N 4.849 126.125 121.223 0.089 0.000 2.282 78 L HA 0.565 4.905 4.340 -0.000 0.000 0.288 78 L C -0.801 175.977 176.870 -0.152 0.000 1.033 78 L CA -1.086 53.680 54.840 -0.123 0.000 0.807 78 L CB 1.191 43.164 42.059 -0.143 0.000 1.209 78 L HN 0.328 nan 8.230 nan 0.000 0.423 79 V N 3.840 123.582 119.914 -0.286 0.000 2.370 79 V HA 0.459 4.579 4.120 -0.000 0.000 0.279 79 V C -0.275 175.659 176.094 -0.265 0.000 1.029 79 V CA -0.268 61.928 62.300 -0.174 0.000 0.870 79 V CB 1.044 32.812 31.823 -0.092 0.000 0.984 79 V HN 0.406 nan 8.190 nan 0.000 0.451 80 F N 1.661 121.602 119.950 -0.015 0.000 2.598 80 F HA 0.540 5.067 4.527 0.000 0.000 0.327 80 F C 0.696 176.505 175.800 0.015 0.000 1.057 80 F CA -1.229 56.765 58.000 -0.009 0.000 0.957 80 F CB 1.184 40.167 39.000 -0.028 0.000 1.278 80 F HN 0.605 nan 8.300 nan 0.000 0.484 81 E N 0.493 120.830 120.200 0.227 0.000 2.422 81 E HA 0.156 4.506 4.350 -0.000 0.000 0.260 81 E C -1.285 175.407 176.600 0.152 0.000 1.108 81 E CA -0.366 56.123 56.400 0.148 0.000 0.943 81 E CB 0.772 30.523 29.700 0.085 0.000 0.961 81 E HN 0.469 nan 8.360 nan 0.000 0.443 82 F N 1.771 121.708 119.950 -0.022 0.000 2.421 82 F HA 0.466 4.993 4.527 -0.000 0.000 0.337 82 F C -1.411 174.283 175.800 -0.177 0.000 1.105 82 F CA -0.897 57.051 58.000 -0.087 0.000 1.049 82 F CB 0.765 39.709 39.000 -0.092 0.000 1.139 82 F HN 0.338 nan 8.300 nan 0.000 0.479 83 L N 5.799 126.383 121.223 -1.065 0.000 2.381 83 L HA 0.344 4.684 4.340 -0.000 0.000 0.268 83 L C 0.421 176.567 176.870 -1.205 0.000 0.997 83 L CA -0.470 53.857 54.840 -0.854 0.000 0.818 83 L CB 1.971 43.783 42.059 -0.412 0.000 1.310 83 L HN 0.679 nan 8.230 nan 0.000 0.416 84 H N -0.282 118.490 119.070 -0.496 0.000 2.421 84 H HA 0.026 4.582 4.556 -0.000 0.000 0.298 84 H C 0.269 175.479 175.328 -0.196 0.000 1.087 84 H CA 1.037 56.935 56.048 -0.250 0.000 1.330 84 H CB 0.119 29.873 29.762 -0.013 0.000 1.388 84 H HN 0.512 nan 8.280 nan 0.000 0.526 85 Q N 0.300 120.044 119.800 -0.093 0.000 2.702 85 Q HA 0.151 4.491 4.340 -0.000 0.000 0.289 85 Q C -1.785 174.151 176.000 -0.106 0.000 0.923 85 Q CA -0.896 54.865 55.803 -0.069 0.000 0.787 85 Q CB 1.740 30.484 28.738 0.010 0.000 1.476 85 Q HN 0.309 nan 8.270 nan 0.000 0.402 86 D N 0.596 120.953 120.400 -0.071 0.000 2.277 86 D HA 0.200 4.840 4.640 -0.000 0.000 0.250 86 D C 0.738 177.026 176.300 -0.019 0.000 1.032 86 D CA -0.689 53.263 54.000 -0.080 0.000 0.947 86 D CB 0.926 41.681 40.800 -0.076 0.000 1.159 86 D HN 0.458 nan 8.370 nan 0.000 0.460 87 L N 0.744 121.942 121.223 -0.041 0.000 2.191 87 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 87 L C 2.002 178.943 176.870 0.118 0.000 1.103 87 L CA 1.779 56.650 54.840 0.051 0.000 0.769 87 L CB -0.772 41.274 42.059 -0.021 0.000 0.908 87 L HN 0.673 nan 8.230 nan 0.000 0.438 88 K N -0.393 120.039 120.400 0.054 0.000 2.001 88 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 88 K C 2.314 178.959 176.600 0.075 0.000 1.048 88 K CA 1.701 58.025 56.287 0.061 0.000 0.932 88 K CB -0.177 32.342 32.500 0.031 0.000 0.715 88 K HN 0.236 nan 8.250 nan 0.000 0.437 89 K N -0.295 120.148 120.400 0.071 0.000 2.063 89 K HA -0.196 4.125 4.320 -0.000 0.000 0.208 89 K C 2.068 178.739 176.600 0.118 0.000 1.048 89 K CA 1.626 57.957 56.287 0.074 0.000 0.928 89 K CB -0.251 32.287 32.500 0.063 0.000 0.713 89 K HN 0.144 nan 8.250 nan 0.000 0.442 90 F N 1.292 121.243 119.950 0.001 0.000 2.146 90 F HA -0.123 4.404 4.527 0.000 0.000 0.298 90 F C 1.952 177.766 175.800 0.023 0.000 1.096 90 F CA 1.430 59.438 58.000 0.013 0.000 1.275 90 F CB -0.146 38.882 39.000 0.046 0.000 1.008 90 F HN -0.004 nan 8.300 nan 0.000 0.480 91 M N -0.234 119.369 119.600 0.005 0.000 2.117 91 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 91 M C 1.803 178.037 176.300 -0.110 0.000 1.065 91 M CA 1.683 56.930 55.300 -0.088 0.000 1.114 91 M CB -0.615 32.005 32.600 0.033 0.000 1.361 91 M HN 0.037 nan 8.290 nan 0.000 0.408 92 D N 0.744 121.115 120.400 -0.048 0.000 2.097 92 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 92 D C 1.915 178.165 176.300 -0.084 0.000 0.989 92 D CA 1.691 55.666 54.000 -0.042 0.000 0.827 92 D CB -0.191 40.604 40.800 -0.008 0.000 0.966 92 D HN 0.338 nan 8.370 nan 0.000 0.456 93 A N 0.210 122.965 122.820 -0.109 0.000 2.172 93 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 93 A C 2.037 179.492 177.584 -0.216 0.000 1.154 93 A CA 0.989 52.944 52.037 -0.137 0.000 0.701 93 A CB -0.026 18.907 19.000 -0.111 0.000 0.789 93 A HN 0.092 nan 8.150 nan 0.000 0.465 94 S N -0.824 114.697 115.700 -0.299 0.000 2.554 94 S HA 0.405 4.875 4.470 -0.000 0.000 0.226 94 S C 1.803 176.297 174.600 -0.176 0.000 0.980 94 S CA 0.293 58.308 58.200 -0.309 0.000 0.939 94 S CB 0.276 63.158 63.200 -0.529 0.000 0.832 94 S HN 0.711 nan 8.310 nan 0.000 0.486 95 A N 2.026 124.770 122.820 -0.127 0.000 1.873 95 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 95 A C 2.045 179.588 177.584 -0.068 0.000 1.193 95 A CA 1.599 53.586 52.037 -0.083 0.000 0.629 95 A CB -0.754 18.211 19.000 -0.059 0.000 0.826 95 A HN 0.475 nan 8.150 nan 0.000 0.447 96 L N 0.218 121.405 121.223 -0.061 0.000 1.989 96 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 96 L C 2.690 179.536 176.870 -0.041 0.000 1.071 96 L CA 3.286 58.100 54.840 -0.043 0.000 0.749 96 L CB -0.956 41.084 42.059 -0.031 0.000 0.890 96 L HN 0.569 nan 8.230 nan 0.000 0.431 97 T N -3.116 111.411 114.554 -0.046 0.000 3.044 97 T HA 0.447 4.797 4.350 -0.000 0.000 0.255 97 T C 1.033 175.705 174.700 -0.047 0.000 1.073 97 T CA 0.321 62.401 62.100 -0.035 0.000 1.125 97 T CB -0.699 68.160 68.868 -0.015 0.000 0.908 97 T HN 0.944 nan 8.240 nan 0.000 0.480 98 G N 1.214 109.969 108.800 -0.075 0.000 2.716 98 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 98 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 98 G C -0.618 174.236 174.900 -0.076 0.000 1.337 98 G CA -0.618 44.436 45.100 -0.077 0.000 0.829 98 G HN 0.648 nan 8.290 nan 0.000 0.599 99 I N 2.732 123.260 120.570 -0.069 0.000 2.471 99 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 99 I C -1.536 174.592 176.117 0.018 0.000 1.079 99 I CA -1.635 59.652 61.300 -0.022 0.000 1.398 99 I CB 1.084 39.111 38.000 0.046 0.000 1.403 99 I HN 0.238 nan 8.210 nan 0.000 0.530 100 P HA -0.000 nan 4.420 nan 0.000 0.264 100 P C 0.810 178.128 177.300 0.029 0.000 1.183 100 P CA 0.056 63.167 63.100 0.018 0.000 0.763 100 P CB 0.554 32.263 31.700 0.014 0.000 0.807 101 L N 4.959 126.204 121.223 0.037 0.000 2.079 101 L HA -0.153 4.186 4.340 -0.000 0.000 0.210 101 L C -0.644 176.256 176.870 0.049 0.000 1.081 101 L CA 1.887 56.771 54.840 0.074 0.000 0.752 101 L CB -1.687 40.416 42.059 0.074 0.000 0.896 101 L HN 0.450 nan 8.230 nan 0.000 0.433 102 P HA -0.183 nan 4.420 nan 0.000 0.217 102 P C 1.708 178.979 177.300 -0.049 0.000 1.150 102 P CA 1.031 64.108 63.100 -0.037 0.000 0.832 102 P CB 0.109 31.783 31.700 -0.042 0.000 0.787 103 L N -0.970 120.210 121.223 -0.072 0.000 2.109 103 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 103 L C 2.093 178.839 176.870 -0.207 0.000 1.086 103 L CA 1.527 56.241 54.840 -0.211 0.000 0.760 103 L CB -1.034 40.880 42.059 -0.241 0.000 0.910 103 L HN -0.130 nan 8.230 nan 0.000 0.437 104 I N -0.401 120.173 120.570 0.006 0.000 2.226 104 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 104 I C 2.532 178.807 176.117 0.263 0.000 1.100 104 I CA 1.559 62.971 61.300 0.187 0.000 1.374 104 I CB -0.363 37.810 38.000 0.288 0.000 1.057 104 I HN 0.317 nan 8.210 nan 0.000 0.413 105 K N 0.513 121.043 120.400 0.217 0.000 2.057 105 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 105 K C 2.366 179.148 176.600 0.303 0.000 1.049 105 K CA 1.808 58.235 56.287 0.234 0.000 0.931 105 K CB -0.105 32.332 32.500 -0.106 0.000 0.714 105 K HN 0.114 nan 8.250 nan 0.000 0.440 106 S N -0.462 115.331 115.700 0.155 0.000 2.353 106 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 106 S C 1.927 176.735 174.600 0.345 0.000 1.035 106 S CA 1.130 59.446 58.200 0.194 0.000 1.025 106 S CB -0.420 62.811 63.200 0.051 0.000 0.902 106 S HN 0.388 nan 8.310 nan 0.000 0.440 107 Y N 1.223 121.616 120.300 0.156 0.000 2.128 107 Y HA -0.052 4.498 4.550 -0.000 0.000 0.284 107 Y C 2.371 178.332 175.900 0.101 0.000 1.154 107 Y CA 0.773 58.937 58.100 0.106 0.000 1.149 107 Y CB -1.370 37.151 38.460 0.101 0.000 0.976 107 Y HN 0.311 nan 8.280 nan 0.000 0.505 108 L N -0.770 120.652 121.223 0.331 0.000 2.083 108 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 108 L C 2.200 179.173 176.870 0.172 0.000 1.083 108 L CA 1.456 56.420 54.840 0.206 0.000 0.752 108 L CB -1.138 40.986 42.059 0.109 0.000 0.899 108 L HN 0.127 nan 8.230 nan 0.000 0.433 109 F N 0.168 120.135 119.950 0.028 0.000 2.146 109 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 109 F C 2.428 178.085 175.800 -0.239 0.000 1.096 109 F CA 1.910 59.654 58.000 -0.426 0.000 1.275 109 F CB -0.342 38.463 39.000 -0.326 0.000 1.008 109 F HN 0.237 nan 8.300 nan 0.000 0.480 110 Q N 0.039 119.784 119.800 -0.091 0.000 2.083 110 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 110 Q C 2.378 178.268 176.000 -0.182 0.000 0.969 110 Q CA 1.666 57.372 55.803 -0.163 0.000 0.838 110 Q CB -0.311 28.430 28.738 0.005 0.000 0.900 110 Q HN 0.443 nan 8.270 nan 0.000 0.436 111 L N 0.438 121.589 121.223 -0.120 0.000 2.042 111 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 111 L C 2.276 179.036 176.870 -0.183 0.000 1.076 111 L CA 1.056 55.812 54.840 -0.139 0.000 0.749 111 L CB -0.408 41.593 42.059 -0.096 0.000 0.893 111 L HN 0.264 nan 8.230 nan 0.000 0.432 112 L N -0.968 120.132 121.223 -0.204 0.000 2.141 112 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 112 L C 2.676 179.385 176.870 -0.269 0.000 1.094 112 L CA 1.058 55.769 54.840 -0.215 0.000 0.763 112 L CB -0.400 41.534 42.059 -0.209 0.000 0.908 112 L HN 0.351 nan 8.230 nan 0.000 0.437 113 Q N -0.400 119.186 119.800 -0.357 0.000 2.046 113 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 113 Q C 2.342 178.103 176.000 -0.397 0.000 0.975 113 Q CA 1.458 57.067 55.803 -0.322 0.000 0.836 113 Q CB -0.374 28.178 28.738 -0.310 0.000 0.896 113 Q HN 0.590 nan 8.270 nan 0.000 0.428 114 G N 0.992 109.543 108.800 -0.415 0.000 2.402 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 114 G C 1.378 176.118 174.900 -0.267 0.000 1.162 114 G CA 0.469 45.278 45.100 -0.486 0.000 0.777 114 G HN 0.196 nan 8.290 nan 0.000 0.539 115 L N 1.379 122.459 121.223 -0.239 0.000 2.046 115 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 115 L C 3.095 179.759 176.870 -0.342 0.000 1.077 115 L CA 2.025 56.685 54.840 -0.299 0.000 0.747 115 L CB -0.745 41.125 42.059 -0.316 0.000 0.896 115 L HN 0.237 nan 8.230 nan 0.000 0.432 116 A N -1.146 121.551 122.820 -0.205 0.000 1.908 116 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 116 A C 2.284 179.874 177.584 0.010 0.000 1.181 116 A CA 1.940 53.935 52.037 -0.071 0.000 0.627 116 A CB -1.172 17.809 19.000 -0.032 0.000 0.818 116 A HN 0.510 nan 8.150 nan 0.000 0.445 117 F N 0.179 120.012 119.950 -0.195 0.000 2.134 117 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 117 F C 2.544 178.291 175.800 -0.089 0.000 1.097 117 F CA 1.505 59.402 58.000 -0.172 0.000 1.264 117 F CB -0.564 38.193 39.000 -0.405 0.000 1.001 117 F HN 0.317 nan 8.300 nan 0.000 0.479 118 C N -0.050 119.282 119.300 0.054 0.000 2.413 118 C HA -0.238 4.222 4.460 -0.000 0.000 0.278 118 C C 2.717 177.861 174.990 0.256 0.000 1.224 118 C CA 1.719 60.825 59.018 0.146 0.000 1.732 118 C CB -1.633 26.230 27.740 0.205 0.000 2.050 118 C HN 0.537 nan 8.230 nan 0.000 0.463 119 H N 0.584 119.762 119.070 0.180 0.000 2.387 119 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 119 H C 2.370 177.802 175.328 0.173 0.000 1.099 119 H CA 1.522 57.731 56.048 0.268 0.000 1.315 119 H CB -0.128 29.762 29.762 0.214 0.000 1.380 119 H HN 0.600 nan 8.280 nan 0.000 0.513 120 S N 0.183 116.006 115.700 0.205 0.000 2.555 120 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 120 S C 0.773 175.347 174.600 -0.044 0.000 0.978 120 S CA 0.702 58.949 58.200 0.078 0.000 0.934 120 S CB -0.095 63.140 63.200 0.058 0.000 0.766 120 S HN 0.455 nan 8.310 nan 0.000 0.533 121 H N 1.661 120.608 119.070 -0.205 0.000 2.469 121 H HA 0.379 4.935 4.556 -0.000 0.000 0.286 121 H C 0.399 175.599 175.328 -0.214 0.000 1.106 121 H CA -0.178 55.723 56.048 -0.245 0.000 1.055 121 H CB 0.073 29.641 29.762 -0.323 0.000 1.618 121 H HN 0.497 nan 8.280 nan 0.000 0.559 122 R N -1.524 118.821 120.500 -0.258 0.000 3.405 122 R HA -0.151 4.189 4.340 -0.000 0.000 0.258 122 R C -1.519 174.579 176.300 -0.337 0.000 1.030 122 R CA 0.591 56.186 56.100 -0.842 0.000 0.691 122 R CB -3.203 26.574 30.300 -0.872 0.000 1.093 122 R HN 0.101 nan 8.270 nan 0.000 0.448 123 V N 1.048 121.123 119.914 0.268 0.000 2.540 123 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 123 V C 0.404 176.857 176.094 0.599 0.000 1.035 123 V CA -0.869 61.683 62.300 0.420 0.000 0.873 123 V CB 1.908 33.922 31.823 0.317 0.000 0.992 123 V HN 0.306 nan 8.190 nan 0.000 0.428 124 L N 3.965 125.446 121.223 0.429 0.000 2.307 124 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 124 L C 1.282 178.222 176.870 0.117 0.000 1.023 124 L CA -0.639 54.336 54.840 0.225 0.000 0.810 124 L CB 1.418 43.464 42.059 -0.021 0.000 1.231 124 L HN 0.764 nan 8.230 nan 0.000 0.423 125 H N 4.413 123.491 119.070 0.014 0.000 2.307 125 H HA 0.006 4.562 4.556 -0.000 0.000 0.303 125 H C 0.868 176.068 175.328 -0.214 0.000 1.073 125 H CA 1.646 57.561 56.048 -0.220 0.000 1.338 125 H CB 0.550 30.115 29.762 -0.328 0.000 1.389 125 H HN 0.615 nan 8.280 nan 0.000 0.503 126 R N -0.551 119.962 120.500 0.021 0.000 3.922 126 R HA -0.194 4.146 4.340 -0.000 0.000 0.447 126 R C -0.461 175.841 176.300 0.005 0.000 1.035 126 R CA 1.275 57.328 56.100 -0.078 0.000 1.289 126 R CB -1.542 28.565 30.300 -0.322 0.000 1.906 126 R HN 0.369 nan 8.270 nan 0.000 0.540 127 D N 0.274 120.800 120.400 0.210 0.000 2.940 127 D HA 0.228 4.868 4.640 -0.000 0.000 0.366 127 D C -0.676 175.666 176.300 0.071 0.000 1.446 127 D CA -0.192 53.884 54.000 0.127 0.000 0.780 127 D CB 0.341 41.158 40.800 0.028 0.000 1.206 127 D HN 0.095 nan 8.370 nan 0.000 0.454 128 L N 2.194 123.366 121.223 -0.085 0.000 2.385 128 L HA 0.287 4.627 4.340 -0.000 0.000 0.281 128 L C 0.456 177.122 176.870 -0.340 0.000 1.106 128 L CA 0.329 54.952 54.840 -0.361 0.000 0.856 128 L CB 0.122 41.979 42.059 -0.336 0.000 1.186 128 L HN 0.105 nan 8.230 nan 0.000 0.453 129 K N 2.430 122.591 120.400 -0.398 0.000 2.536 129 K HA 0.503 4.823 4.320 -0.000 0.000 0.269 129 K C -2.738 173.636 176.600 -0.375 0.000 0.965 129 K CA -1.771 54.156 56.287 -0.600 0.000 0.860 129 K CB 1.636 33.877 32.500 -0.432 0.000 1.423 129 K HN -0.143 nan 8.250 nan 0.000 0.438 130 P HA -0.330 nan 4.420 nan 0.000 0.217 130 P C 0.965 178.200 177.300 -0.110 0.000 1.158 130 P CA 1.972 64.986 63.100 -0.144 0.000 0.887 130 P CB 0.036 31.716 31.700 -0.034 0.000 0.792 131 Q N -1.979 117.766 119.800 -0.092 0.000 2.488 131 Q HA -0.038 4.302 4.340 -0.000 0.000 0.211 131 Q C 0.744 176.685 176.000 -0.099 0.000 0.967 131 Q CA 0.901 56.660 55.803 -0.073 0.000 0.926 131 Q CB -0.634 28.077 28.738 -0.045 0.000 0.992 131 Q HN 0.235 nan 8.270 nan 0.000 0.506 132 N N 0.432 119.052 118.700 -0.132 0.000 2.214 132 N HA 0.252 4.992 4.740 -0.000 0.000 0.214 132 N C -0.844 174.564 175.510 -0.171 0.000 1.132 132 N CA 0.159 53.127 53.050 -0.136 0.000 0.856 132 N CB 0.735 39.152 38.487 -0.117 0.000 1.020 132 N HN 0.231 nan 8.380 nan 0.000 0.509 133 L N 1.418 122.533 121.223 -0.179 0.000 2.325 133 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 133 L C -0.407 176.345 176.870 -0.196 0.000 1.004 133 L CA -0.545 54.177 54.840 -0.198 0.000 0.823 133 L CB 1.697 43.628 42.059 -0.214 0.000 1.236 133 L HN -0.240 nan 8.230 nan 0.000 0.415 134 L N 5.187 126.289 121.223 -0.202 0.000 2.334 134 L HA 0.671 5.011 4.340 -0.000 0.000 0.275 134 L C -0.178 176.546 176.870 -0.244 0.000 1.036 134 L CA -0.746 53.965 54.840 -0.214 0.000 0.807 134 L CB 1.869 43.800 42.059 -0.215 0.000 1.231 134 L HN 0.563 nan 8.230 nan 0.000 0.438 135 I N -0.498 119.931 120.570 -0.234 0.000 2.828 135 I HA 0.622 4.792 4.170 -0.000 0.000 0.302 135 I C -1.075 174.992 176.117 -0.084 0.000 1.101 135 I CA -0.766 60.395 61.300 -0.232 0.000 1.031 135 I CB 2.246 40.024 38.000 -0.370 0.000 1.231 135 I HN 0.615 nan 8.210 nan 0.000 0.427 136 N N 0.985 119.683 118.700 -0.002 0.000 2.815 136 N HA 0.373 5.113 4.740 -0.000 0.000 0.315 136 N C 0.607 176.107 175.510 -0.017 0.000 1.320 136 N CA -0.109 53.059 53.050 0.198 0.000 0.846 136 N CB 0.440 39.063 38.487 0.227 0.000 1.344 136 N HN 0.741 nan 8.380 nan 0.000 0.593 137 T N -3.982 110.472 114.554 -0.167 0.000 3.085 137 T HA 0.061 4.411 4.350 -0.000 0.000 0.263 137 T C 0.624 175.294 174.700 -0.050 0.000 1.127 137 T CA 0.854 62.844 62.100 -0.185 0.000 1.103 137 T CB -0.243 68.453 68.868 -0.287 0.000 0.921 137 T HN 0.422 nan 8.240 nan 0.000 0.510 138 E N 1.166 121.369 120.200 0.004 0.000 2.481 138 E HA 0.337 4.687 4.350 -0.000 0.000 0.195 138 E C 1.560 178.183 176.600 0.037 0.000 1.047 138 E CA 0.585 56.999 56.400 0.024 0.000 0.867 138 E CB -0.377 29.347 29.700 0.040 0.000 0.858 138 E HN 0.683 nan 8.360 nan 0.000 0.513 139 G N -0.592 108.240 108.800 0.054 0.000 2.134 139 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.209 139 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.209 139 G C 0.278 175.297 174.900 0.199 0.000 0.993 139 G CA -0.018 45.152 45.100 0.117 0.000 0.669 139 G HN 0.485 nan 8.290 nan 0.000 0.519 140 A N -0.349 122.538 122.820 0.112 0.000 2.303 140 A HA 0.897 5.217 4.320 -0.000 0.000 0.317 140 A C -0.110 177.448 177.584 -0.044 0.000 1.149 140 A CA -0.241 51.834 52.037 0.063 0.000 0.822 140 A CB 1.266 20.280 19.000 0.024 0.000 1.131 140 A HN 1.417 nan 8.150 nan 0.000 0.493 141 I N 0.593 121.097 120.570 -0.109 0.000 2.619 141 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 141 I C -1.115 174.902 176.117 -0.167 0.000 1.100 141 I CA -0.576 60.559 61.300 -0.275 0.000 1.043 141 I CB 1.847 39.493 38.000 -0.590 0.000 1.239 141 I HN 0.729 nan 8.210 nan 0.000 0.420 142 K N 7.219 127.522 120.400 -0.162 0.000 2.426 142 K HA 0.559 4.879 4.320 -0.000 0.000 0.251 142 K C -1.369 175.179 176.600 -0.086 0.000 0.941 142 K CA -0.812 55.417 56.287 -0.097 0.000 0.808 142 K CB 2.511 34.973 32.500 -0.063 0.000 1.265 142 K HN 0.485 nan 8.250 nan 0.000 0.432 143 L N 1.946 123.155 121.223 -0.022 0.000 2.426 143 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 143 L C 0.213 177.205 176.870 0.202 0.000 1.169 143 L CA -0.099 54.754 54.840 0.022 0.000 0.836 143 L CB 0.656 42.782 42.059 0.112 0.000 1.112 143 L HN 0.795 nan 8.230 nan 0.000 0.465 144 A N 1.606 124.509 122.820 0.139 0.000 2.552 144 A HA 0.521 4.841 4.320 -0.000 0.000 0.288 144 A C -0.722 176.976 177.584 0.190 0.000 1.193 144 A CA -0.428 51.723 52.037 0.189 0.000 0.713 144 A CB 1.340 20.299 19.000 -0.068 0.000 1.305 144 A HN 0.757 nan 8.150 nan 0.000 0.424 145 D N -1.234 119.237 120.400 0.119 0.000 3.357 145 D HA -0.138 4.502 4.640 -0.000 0.000 0.238 145 D C -0.906 175.377 176.300 -0.027 0.000 1.126 145 D CA 0.614 54.627 54.000 0.021 0.000 0.984 145 D CB -0.822 39.941 40.800 -0.063 0.000 0.925 145 D HN 0.428 nan 8.370 nan 0.000 0.414 146 F N 0.248 120.132 119.950 -0.111 0.000 2.713 146 F HA 0.315 4.842 4.527 0.000 0.000 0.294 146 F C 2.198 177.908 175.800 -0.150 0.000 1.152 146 F CA 0.231 58.105 58.000 -0.209 0.000 1.385 146 F CB 0.479 39.425 39.000 -0.091 0.000 0.981 146 F HN 0.322 nan 8.300 nan 0.000 0.514 147 G N -0.054 108.739 108.800 -0.012 0.000 2.448 147 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 147 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 147 G C 1.402 176.283 174.900 -0.031 0.000 1.127 147 G CA 0.574 45.674 45.100 0.001 0.000 0.766 147 G HN 0.413 nan 8.290 nan 0.000 0.552 148 L N 0.524 121.673 121.223 -0.123 0.000 2.728 148 L HA 0.421 4.761 4.340 -0.000 0.000 0.238 148 L C 1.426 178.185 176.870 -0.185 0.000 1.143 148 L CA -0.572 54.183 54.840 -0.142 0.000 0.937 148 L CB 0.234 42.181 42.059 -0.186 0.000 1.225 148 L HN 0.174 nan 8.230 nan 0.000 0.507 149 A N 0.976 123.693 122.820 -0.171 0.000 2.425 149 A HA 0.540 4.860 4.320 -0.000 0.000 0.242 149 A C 0.071 177.663 177.584 0.014 0.000 1.077 149 A CA 0.124 52.097 52.037 -0.106 0.000 0.781 149 A CB 0.318 19.357 19.000 0.064 0.000 1.020 149 A HN 0.211 nan 8.150 nan 0.000 0.494 150 R N 0.028 120.563 120.500 0.057 0.000 2.651 150 R HA 0.579 4.919 4.340 -0.000 0.000 0.278 150 R C -0.621 175.798 176.300 0.198 0.000 1.010 150 R CA -0.367 55.798 56.100 0.109 0.000 0.896 150 R CB 1.918 32.266 30.300 0.080 0.000 1.211 150 R HN 0.902 nan 8.270 nan 0.000 0.456 151 A N 2.617 125.536 122.820 0.166 0.000 2.363 151 A HA 0.466 4.786 4.320 -0.000 0.000 0.270 151 A C 0.036 177.747 177.584 0.212 0.000 1.121 151 A CA -0.324 51.799 52.037 0.143 0.000 0.800 151 A CB -0.236 18.798 19.000 0.056 0.000 1.052 151 A HN 0.643 nan 8.150 nan 0.000 0.493 152 F N 1.160 121.130 119.950 0.033 0.000 2.879 152 F HA 0.488 5.015 4.527 0.000 0.000 0.354 152 F C 1.062 176.860 175.800 -0.003 0.000 1.291 152 F CA -0.618 57.393 58.000 0.019 0.000 1.238 152 F CB -0.229 38.781 39.000 0.016 0.000 1.005 152 F HN 0.462 nan 8.300 nan 0.000 0.508 153 G N 0.421 109.159 108.800 -0.104 0.000 2.470 153 G HA2 0.057 4.017 3.960 -0.000 0.000 0.220 153 G HA3 0.057 4.017 3.960 -0.000 0.000 0.220 153 G C 0.227 175.113 174.900 -0.024 0.000 1.121 153 G CA 0.788 45.816 45.100 -0.120 0.000 0.766 153 G HN 0.293 nan 8.290 nan 0.000 0.553 154 V N 1.165 121.097 119.914 0.031 0.000 2.531 154 V HA 0.337 4.457 4.120 -0.000 0.000 0.301 154 V C -2.206 173.928 176.094 0.066 0.000 1.034 154 V CA -1.726 60.592 62.300 0.030 0.000 0.865 154 V CB 2.420 34.261 31.823 0.030 0.000 0.995 154 V HN -0.042 nan 8.190 nan 0.000 0.424 155 P HA -0.037 nan 4.420 nan 0.000 0.261 155 P C -0.553 176.792 177.300 0.074 0.000 1.165 155 P CA 0.283 63.319 63.100 -0.106 0.000 0.759 155 P CB 0.211 31.546 31.700 -0.609 0.000 0.772 156 V N 5.866 125.912 119.914 0.219 0.000 2.408 156 V HA 0.136 4.256 4.120 -0.000 0.000 0.267 156 V C 1.114 177.545 176.094 0.561 0.000 1.047 156 V CA -0.201 62.312 62.300 0.356 0.000 0.937 156 V CB 0.062 32.072 31.823 0.311 0.000 0.999 156 V HN 0.465 nan 8.190 nan 0.000 0.472 157 R N 2.895 123.685 120.500 0.484 0.000 2.590 157 R HA 0.263 4.603 4.340 -0.000 0.000 0.274 157 R C 0.621 177.151 176.300 0.384 0.000 1.061 157 R CA -0.167 56.144 56.100 0.351 0.000 1.081 157 R CB 0.490 30.904 30.300 0.191 0.000 0.984 157 R HN 0.842 nan 8.270 nan 0.000 0.448 158 T N 0.194 114.817 114.554 0.115 0.000 2.884 158 T HA 0.105 4.455 4.350 -0.000 0.000 0.298 158 T C -0.043 174.820 174.700 0.272 0.000 0.998 158 T CA -0.568 61.571 62.100 0.065 0.000 1.124 158 T CB 0.336 69.009 68.868 -0.325 0.000 0.931 158 T HN 0.220 nan 8.240 nan 0.000 0.531 159 Y N 2.460 122.852 120.300 0.154 0.000 2.526 159 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 159 Y C 2.221 178.123 175.900 0.003 0.000 1.156 159 Y CA -0.546 57.618 58.100 0.107 0.000 1.419 159 Y CB -0.292 38.270 38.460 0.171 0.000 1.250 159 Y HN 0.828 nan 8.280 nan 0.000 0.540 160 T N 1.774 116.337 114.554 0.015 0.000 2.699 160 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 160 T C 0.348 174.930 174.700 -0.197 0.000 1.036 160 T CA 1.524 63.529 62.100 -0.159 0.000 1.147 160 T CB -0.278 68.409 68.868 -0.302 0.000 0.862 160 T HN 0.483 nan 8.240 nan 0.000 0.446 161 H N 2.074 121.220 119.070 0.128 0.000 2.700 161 H HA 0.428 4.984 4.556 -0.000 0.000 0.269 161 H C 0.012 175.452 175.328 0.186 0.000 1.222 161 H CA -0.681 55.440 56.048 0.123 0.000 1.254 161 H CB -0.097 29.726 29.762 0.100 0.000 1.413 161 H HN 0.400 nan 8.280 nan 0.000 0.507 162 E N 0.812 121.149 120.200 0.229 0.000 2.598 162 E HA -0.088 4.262 4.350 -0.000 0.000 0.273 162 E C 0.876 177.551 176.600 0.125 0.000 1.029 162 E CA 0.367 56.875 56.400 0.179 0.000 0.985 162 E CB 1.222 30.989 29.700 0.110 0.000 0.988 162 E HN 0.288 nan 8.360 nan 0.000 0.460 163 V N 2.891 122.818 119.914 0.021 0.000 3.484 163 V HA 0.048 4.168 4.120 -0.000 0.000 0.252 163 V C 0.007 176.086 176.094 -0.025 0.000 1.282 163 V CA 0.100 62.369 62.300 -0.053 0.000 1.104 163 V CB 0.931 32.594 31.823 -0.266 0.000 0.868 163 V HN 0.428 nan 8.190 nan 0.000 0.457 164 V N 2.769 122.690 119.914 0.011 0.000 2.557 164 V HA 0.055 4.175 4.120 -0.000 0.000 0.301 164 V C 0.859 177.010 176.094 0.095 0.000 1.026 164 V CA 0.546 62.884 62.300 0.063 0.000 1.137 164 V CB 0.109 32.008 31.823 0.127 0.000 0.917 164 V HN 0.543 nan 8.190 nan 0.000 0.484 165 T N 6.674 121.297 114.554 0.115 0.000 2.891 165 T HA -0.031 4.319 4.350 -0.000 0.000 0.296 165 T C 1.117 175.908 174.700 0.152 0.000 1.025 165 T CA -0.173 61.998 62.100 0.118 0.000 1.149 165 T CB 0.329 69.307 68.868 0.183 0.000 1.007 165 T HN 0.571 nan 8.240 nan 0.000 0.528 166 L N 3.604 124.872 121.223 0.075 0.000 1.978 166 L HA -0.131 4.209 4.340 -0.000 0.000 0.218 166 L C 1.940 178.944 176.870 0.225 0.000 1.075 166 L CA 2.032 56.944 54.840 0.120 0.000 0.767 166 L CB -0.811 41.307 42.059 0.098 0.000 0.890 166 L HN 0.786 nan 8.230 nan 0.000 0.434 167 W N -1.150 120.075 121.300 -0.124 0.000 2.341 167 W HA -0.203 4.457 4.660 -0.000 0.000 0.283 167 W C 1.993 178.281 176.519 -0.385 0.000 1.215 167 W CA 0.923 58.067 57.345 -0.334 0.000 1.211 167 W CB -1.128 27.941 29.460 -0.651 0.000 1.131 167 W HN 0.296 nan 8.180 nan 0.000 0.552 168 Y N -1.050 119.493 120.300 0.404 0.000 2.584 168 Y HA 0.281 4.831 4.550 0.000 0.000 0.254 168 Y C 1.137 177.271 175.900 0.390 0.000 1.177 168 Y CA -0.818 57.513 58.100 0.384 0.000 1.216 168 Y CB -0.506 38.109 38.460 0.258 0.000 1.172 168 Y HN -0.323 nan 8.280 nan 0.000 0.529 169 R N 1.808 122.516 120.500 0.346 0.000 2.298 169 R HA 0.551 4.891 4.340 -0.000 0.000 0.310 169 R C 0.178 176.425 176.300 -0.088 0.000 1.068 169 R CA -0.227 55.972 56.100 0.165 0.000 0.957 169 R CB 0.463 30.817 30.300 0.090 0.000 1.003 169 R HN 0.249 nan 8.270 nan 0.000 0.454 170 A N 6.428 129.065 122.820 -0.306 0.000 2.445 170 A HA 0.205 4.525 4.320 -0.000 0.000 0.242 170 A C -1.519 175.656 177.584 -0.681 0.000 1.075 170 A CA -1.266 50.178 52.037 -0.988 0.000 0.777 170 A CB 0.178 18.869 19.000 -0.515 0.000 1.013 170 A HN 0.728 nan 8.150 nan 0.000 0.493 171 P HA -0.191 nan 4.420 nan 0.000 0.216 171 P C 0.629 177.958 177.300 0.050 0.000 1.150 171 P CA 1.616 64.548 63.100 -0.281 0.000 0.837 171 P CB 0.111 31.753 31.700 -0.097 0.000 0.786 172 E N 0.302 120.543 120.200 0.068 0.000 2.085 172 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 172 E C 2.250 178.893 176.600 0.072 0.000 0.994 172 E CA 1.100 57.652 56.400 0.254 0.000 0.801 172 E CB -1.125 28.663 29.700 0.147 0.000 0.743 172 E HN 0.317 nan 8.360 nan 0.000 0.453 173 I N 0.441 120.984 120.570 -0.046 0.000 2.202 173 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 173 I C 2.183 178.272 176.117 -0.048 0.000 1.091 173 I CA 0.997 62.246 61.300 -0.086 0.000 1.368 173 I CB -0.295 37.658 38.000 -0.079 0.000 1.058 173 I HN 0.082 nan 8.210 nan 0.000 0.410 174 L N 0.259 121.454 121.223 -0.046 0.000 2.131 174 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 174 L C 2.171 179.050 176.870 0.014 0.000 1.092 174 L CA 1.191 56.007 54.840 -0.041 0.000 0.759 174 L CB -0.390 41.608 42.059 -0.101 0.000 0.903 174 L HN 0.288 nan 8.230 nan 0.000 0.435 175 L N -0.145 121.122 121.223 0.073 0.000 2.627 175 L HA 0.138 4.478 4.340 -0.000 0.000 0.233 175 L C 1.133 178.035 176.870 0.052 0.000 1.144 175 L CA 0.310 55.221 54.840 0.118 0.000 0.892 175 L CB -0.527 41.635 42.059 0.171 0.000 1.039 175 L HN 0.467 nan 8.230 nan 0.000 0.442 176 G N 0.731 109.535 108.800 0.007 0.000 2.248 176 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 176 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 176 G C 0.397 175.260 174.900 -0.061 0.000 1.082 176 G CA 0.011 45.090 45.100 -0.036 0.000 0.863 176 G HN 0.485 nan 8.290 nan 0.000 0.495 177 C N -1.224 118.042 119.300 -0.056 0.000 2.727 177 C HA 0.612 5.072 4.460 -0.000 0.000 0.401 177 C C 2.021 176.911 174.990 -0.166 0.000 1.294 177 C CA 0.223 59.202 59.018 -0.065 0.000 2.134 177 C CB 1.134 28.870 27.740 -0.006 0.000 2.724 177 C HN 0.621 nan 8.230 nan 0.000 0.677 178 K N 0.258 120.532 120.400 -0.211 0.000 2.103 178 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 178 K C -0.282 175.964 176.600 -0.590 0.000 1.052 178 K CA 1.154 57.174 56.287 -0.444 0.000 0.945 178 K CB 0.020 32.167 32.500 -0.587 0.000 0.722 178 K HN 0.801 nan 8.250 nan 0.000 0.443 179 Y N -1.368 118.894 120.300 -0.063 0.000 2.536 179 Y HA 0.290 4.840 4.550 0.000 0.000 0.347 179 Y C -0.402 175.440 175.900 -0.098 0.000 1.000 179 Y CA -1.351 56.727 58.100 -0.038 0.000 1.051 179 Y CB 0.850 39.328 38.460 0.031 0.000 1.259 179 Y HN -0.147 nan 8.280 nan 0.000 0.468 180 Y N 0.625 121.031 120.300 0.177 0.000 2.289 180 Y HA 0.515 5.065 4.550 -0.000 0.000 0.332 180 Y C 0.728 176.607 175.900 -0.035 0.000 1.324 180 Y CA 0.240 58.367 58.100 0.045 0.000 1.478 180 Y CB 1.287 39.751 38.460 0.006 0.000 1.378 180 Y HN 0.601 nan 8.280 nan 0.000 0.558 181 S N -2.380 113.352 115.700 0.054 0.000 2.643 181 S HA 0.197 4.667 4.470 -0.000 0.000 0.270 181 S C 0.409 174.854 174.600 -0.259 0.000 1.166 181 S CA -0.232 57.877 58.200 -0.153 0.000 0.815 181 S CB 0.769 63.928 63.200 -0.068 0.000 1.139 181 S HN 0.715 nan 8.310 nan 0.000 0.472 182 T N -1.011 113.279 114.554 -0.440 0.000 2.929 182 T HA -0.003 4.348 4.350 -0.000 0.000 0.271 182 T C 2.039 176.657 174.700 -0.136 0.000 1.085 182 T CA 1.399 63.150 62.100 -0.581 0.000 1.125 182 T CB -1.038 67.366 68.868 -0.773 0.000 0.874 182 T HN 1.161 nan 8.240 nan 0.000 0.494 183 A N 2.072 124.863 122.820 -0.048 0.000 1.940 183 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 183 A C 2.729 180.401 177.584 0.147 0.000 1.176 183 A CA 1.975 54.051 52.037 0.065 0.000 0.631 183 A CB -1.229 17.791 19.000 0.034 0.000 0.814 183 A HN 0.875 nan 8.150 nan 0.000 0.446 184 V N -2.128 117.860 119.914 0.123 0.000 2.594 184 V HA -0.200 3.920 4.120 -0.000 0.000 0.253 184 V C 1.676 177.915 176.094 0.242 0.000 1.069 184 V CA 2.480 64.892 62.300 0.186 0.000 1.082 184 V CB -0.755 31.185 31.823 0.195 0.000 0.680 184 V HN 0.397 nan 8.190 nan 0.000 0.469 185 D N 0.435 120.960 120.400 0.208 0.000 2.123 185 D HA -0.011 4.629 4.640 -0.000 0.000 0.200 185 D C 2.216 178.635 176.300 0.198 0.000 0.976 185 D CA 1.284 55.409 54.000 0.207 0.000 0.831 185 D CB -0.054 40.917 40.800 0.285 0.000 0.974 185 D HN 0.404 nan 8.370 nan 0.000 0.469 186 I N 0.663 121.370 120.570 0.229 0.000 2.226 186 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 186 I C 2.349 178.585 176.117 0.199 0.000 1.100 186 I CA 0.754 62.164 61.300 0.184 0.000 1.374 186 I CB -0.951 37.156 38.000 0.179 0.000 1.057 186 I HN 0.288 nan 8.210 nan 0.000 0.413 187 W N 2.026 123.385 121.300 0.099 0.000 2.335 187 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 187 W C 2.553 179.167 176.519 0.158 0.000 1.213 187 W CA 1.918 59.333 57.345 0.118 0.000 1.274 187 W CB -0.406 29.116 29.460 0.103 0.000 1.148 187 W HN 0.099 nan 8.180 nan 0.000 0.498 188 S N 1.304 117.236 115.700 0.387 0.000 2.370 188 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 188 S C 1.731 176.402 174.600 0.118 0.000 1.033 188 S CA 1.560 59.940 58.200 0.300 0.000 1.011 188 S CB -0.799 62.530 63.200 0.215 0.000 0.852 188 S HN 0.133 nan 8.310 nan 0.000 0.457 189 L N 1.742 123.002 121.223 0.062 0.000 2.083 189 L HA -0.002 4.338 4.340 -0.000 0.000 0.209 189 L C 2.472 179.374 176.870 0.053 0.000 1.083 189 L CA 1.710 56.564 54.840 0.023 0.000 0.752 189 L CB -1.478 40.586 42.059 0.009 0.000 0.899 189 L HN 0.375 nan 8.230 nan 0.000 0.433 190 G N -1.703 107.100 108.800 0.005 0.000 2.421 190 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 190 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 190 G C 1.685 176.549 174.900 -0.060 0.000 1.171 190 G CA 1.020 46.106 45.100 -0.024 0.000 0.775 190 G HN 0.487 nan 8.290 nan 0.000 0.543 191 C N 0.355 119.590 119.300 -0.108 0.000 2.413 191 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 191 C C 2.822 177.868 174.990 0.094 0.000 1.265 191 C CA 0.413 59.411 59.018 -0.034 0.000 1.752 191 C CB -0.955 26.910 27.740 0.209 0.000 1.998 191 C HN 0.465 nan 8.230 nan 0.000 0.489 192 I N -0.199 120.459 120.570 0.145 0.000 2.353 192 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 192 I C 2.443 178.661 176.117 0.167 0.000 1.119 192 I CA 1.193 62.572 61.300 0.131 0.000 1.417 192 I CB -0.529 37.486 38.000 0.026 0.000 1.078 192 I HN 0.243 nan 8.210 nan 0.000 0.421 193 F N 2.455 122.391 119.950 -0.023 0.000 2.046 193 F HA -0.268 4.259 4.527 0.000 0.000 0.297 193 F C 2.524 178.286 175.800 -0.062 0.000 1.123 193 F CA 1.495 59.480 58.000 -0.025 0.000 1.199 193 F CB -0.989 37.972 39.000 -0.065 0.000 0.972 193 F HN 0.032 nan 8.300 nan 0.000 0.474 194 A N -0.030 122.635 122.820 -0.258 0.000 1.917 194 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 194 A C 2.293 179.721 177.584 -0.260 0.000 1.182 194 A CA 1.976 53.757 52.037 -0.426 0.000 0.633 194 A CB -1.231 17.502 19.000 -0.444 0.000 0.819 194 A HN 0.611 nan 8.150 nan 0.000 0.448 195 E N -0.790 119.331 120.200 -0.132 0.000 2.085 195 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 195 E C 2.080 178.661 176.600 -0.031 0.000 0.994 195 E CA 1.543 57.902 56.400 -0.068 0.000 0.801 195 E CB -0.194 29.537 29.700 0.052 0.000 0.743 195 E HN 0.688 nan 8.360 nan 0.000 0.453 196 M N -0.207 119.410 119.600 0.029 0.000 2.132 196 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 196 M C 2.298 178.601 176.300 0.005 0.000 1.065 196 M CA 0.950 56.292 55.300 0.070 0.000 1.122 196 M CB 0.017 32.733 32.600 0.192 0.000 1.365 196 M HN 0.085 nan 8.290 nan 0.000 0.411 197 V N 0.143 120.015 119.914 -0.071 0.000 2.358 197 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 197 V C 2.523 178.538 176.094 -0.132 0.000 1.047 197 V CA 2.330 64.554 62.300 -0.127 0.000 1.035 197 V CB -1.067 30.576 31.823 -0.299 0.000 0.658 197 V HN 0.639 nan 8.190 nan 0.000 0.452 198 T N -3.489 110.968 114.554 -0.162 0.000 3.037 198 T HA 0.083 4.433 4.350 -0.000 0.000 0.251 198 T C 1.136 175.765 174.700 -0.118 0.000 1.079 198 T CA 0.344 62.352 62.100 -0.154 0.000 1.067 198 T CB 0.023 68.769 68.868 -0.204 0.000 0.948 198 T HN 0.489 nan 8.240 nan 0.000 0.496 199 R N 0.280 120.723 120.500 -0.095 0.000 3.919 199 R HA -0.133 4.207 4.340 -0.000 0.000 0.412 199 R C -0.436 175.819 176.300 -0.076 0.000 1.102 199 R CA 1.164 57.220 56.100 -0.073 0.000 1.082 199 R CB -2.003 28.254 30.300 -0.072 0.000 1.671 199 R HN 0.742 nan 8.270 nan 0.000 0.540 200 R N -0.583 119.851 120.500 -0.110 0.000 2.673 200 R HA 0.772 5.112 4.340 -0.000 0.000 0.281 200 R C -0.523 175.668 176.300 -0.182 0.000 0.991 200 R CA -0.357 55.662 56.100 -0.135 0.000 0.896 200 R CB 1.520 31.721 30.300 -0.164 0.000 1.201 200 R HN 0.079 nan 8.270 nan 0.000 0.457 201 A N 2.546 125.242 122.820 -0.207 0.000 2.540 201 A HA 0.060 4.380 4.320 -0.000 0.000 0.239 201 A C 0.813 178.137 177.584 -0.433 0.000 1.061 201 A CA -0.445 51.418 52.037 -0.291 0.000 0.758 201 A CB 0.175 18.857 19.000 -0.531 0.000 0.991 201 A HN 0.811 nan 8.150 nan 0.000 0.502 202 L N 1.913 122.847 121.223 -0.483 0.000 2.044 202 L HA 0.151 4.491 4.340 -0.000 0.000 0.205 202 L C 0.178 176.507 176.870 -0.903 0.000 1.075 202 L CA 1.879 56.253 54.840 -0.778 0.000 0.747 202 L CB -0.335 41.122 42.059 -1.002 0.000 0.903 202 L HN 0.605 nan 8.230 nan 0.000 0.435 203 F N 1.166 120.905 119.950 -0.352 0.000 2.660 203 F HA 0.394 4.921 4.527 -0.000 0.000 0.352 203 F C -2.179 173.255 175.800 -0.609 0.000 1.257 203 F CA -2.677 55.114 58.000 -0.347 0.000 1.200 203 F CB 0.287 39.200 39.000 -0.146 0.000 1.473 203 F HN 0.012 nan 8.300 nan 0.000 0.561 204 P HA 0.172 nan 4.420 nan 0.000 0.238 204 P C 0.493 177.443 177.300 -0.584 0.000 1.794 204 P CA 0.280 62.432 63.100 -1.580 0.000 1.088 204 P CB 0.640 31.416 31.700 -1.540 0.000 1.923 205 G N 2.120 110.804 108.800 -0.193 0.000 2.503 205 G HA2 0.096 4.056 3.960 -0.000 0.000 0.257 205 G HA3 0.096 4.056 3.960 -0.000 0.000 0.257 205 G C 0.468 175.497 174.900 0.214 0.000 1.214 205 G CA -0.373 44.755 45.100 0.046 0.000 0.839 205 G HN 0.240 nan 8.290 nan 0.000 0.559 206 D N -0.921 119.543 120.400 0.107 0.000 2.355 206 D HA 0.075 4.715 4.640 -0.000 0.000 0.206 206 D C 1.366 177.703 176.300 0.062 0.000 1.010 206 D CA 1.096 55.160 54.000 0.106 0.000 0.875 206 D CB 0.584 41.422 40.800 0.062 0.000 0.966 206 D HN 0.465 nan 8.370 nan 0.000 0.512 207 S N -1.064 114.651 115.700 0.026 0.000 2.688 207 S HA 0.285 4.755 4.470 -0.000 0.000 0.275 207 S C 0.692 175.266 174.600 -0.045 0.000 1.175 207 S CA -0.776 57.419 58.200 -0.007 0.000 0.818 207 S CB 2.304 65.488 63.200 -0.026 0.000 1.157 207 S HN -0.187 nan 8.310 nan 0.000 0.482 208 E N -0.123 120.042 120.200 -0.059 0.000 2.038 208 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 208 E C 1.707 178.185 176.600 -0.204 0.000 1.000 208 E CA 1.506 57.849 56.400 -0.095 0.000 0.803 208 E CB -0.308 29.353 29.700 -0.066 0.000 0.750 208 E HN 0.551 nan 8.360 nan 0.000 0.448 209 I N 1.722 122.144 120.570 -0.248 0.000 2.286 209 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 209 I C 1.883 177.657 176.117 -0.573 0.000 1.115 209 I CA 1.607 62.616 61.300 -0.485 0.000 1.392 209 I CB -0.161 37.589 38.000 -0.416 0.000 1.065 209 I HN 0.003 nan 8.210 nan 0.000 0.418 210 D N -0.725 119.506 120.400 -0.283 0.000 2.144 210 D HA -0.256 4.384 4.640 -0.000 0.000 0.200 210 D C 2.135 178.333 176.300 -0.171 0.000 0.978 210 D CA 1.132 55.035 54.000 -0.162 0.000 0.833 210 D CB -0.083 40.685 40.800 -0.054 0.000 0.961 210 D HN 0.359 nan 8.370 nan 0.000 0.470 211 Q N -0.081 119.617 119.800 -0.169 0.000 2.020 211 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 211 Q C 2.090 177.914 176.000 -0.293 0.000 0.982 211 Q CA 1.324 57.036 55.803 -0.151 0.000 0.838 211 Q CB -0.799 27.889 28.738 -0.083 0.000 0.899 211 Q HN 0.398 nan 8.270 nan 0.000 0.423 212 L N -0.415 120.557 121.223 -0.419 0.000 2.013 212 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 212 L C 1.979 178.378 176.870 -0.786 0.000 1.073 212 L CA 1.827 56.266 54.840 -0.669 0.000 0.753 212 L CB -0.773 40.829 42.059 -0.762 0.000 0.890 212 L HN 0.265 nan 8.230 nan 0.000 0.432 213 F N 0.173 119.751 119.950 -0.620 0.000 2.234 213 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 213 F C 2.616 178.107 175.800 -0.514 0.000 1.087 213 F CA 0.992 58.691 58.000 -0.502 0.000 1.340 213 F CB -0.938 37.919 39.000 -0.239 0.000 1.031 213 F HN 0.149 nan 8.300 nan 0.000 0.500 214 R N -0.011 120.371 120.500 -0.197 0.000 2.115 214 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 214 R C 2.215 178.422 176.300 -0.155 0.000 1.111 214 R CA 1.213 57.214 56.100 -0.164 0.000 0.976 214 R CB -0.481 29.784 30.300 -0.058 0.000 0.870 214 R HN 0.304 nan 8.270 nan 0.000 0.445 215 I N 0.083 120.427 120.570 -0.375 0.000 2.193 215 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 215 I C 1.901 178.046 176.117 0.047 0.000 1.084 215 I CA 1.118 62.101 61.300 -0.527 0.000 1.365 215 I CB -0.314 37.337 38.000 -0.582 0.000 1.064 215 I HN -0.017 nan 8.210 nan 0.000 0.410 216 F N 1.179 121.134 119.950 0.010 0.000 2.120 216 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 216 F C 2.684 178.468 175.800 -0.027 0.000 1.095 216 F CA 1.313 59.396 58.000 0.137 0.000 1.249 216 F CB -1.231 37.908 39.000 0.232 0.000 0.995 216 F HN 0.022 nan 8.300 nan 0.000 0.480 217 R N -0.480 119.866 120.500 -0.257 0.000 2.159 217 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 217 R C 1.793 178.010 176.300 -0.138 0.000 1.131 217 R CA 1.839 57.586 56.100 -0.588 0.000 0.982 217 R CB -0.176 29.622 30.300 -0.835 0.000 0.868 217 R HN 0.238 nan 8.270 nan 0.000 0.453 218 T N -0.277 114.298 114.554 0.036 0.000 3.021 218 T HA 0.122 4.472 4.350 -0.000 0.000 0.245 218 T C 1.367 176.184 174.700 0.195 0.000 1.028 218 T CA 0.446 62.614 62.100 0.114 0.000 1.139 218 T CB 0.263 69.268 68.868 0.229 0.000 0.884 218 T HN 0.125 nan 8.240 nan 0.000 0.457 219 L N 0.660 122.055 121.223 0.288 0.000 2.640 219 L HA 0.421 4.761 4.340 -0.000 0.000 0.230 219 L C 1.066 178.193 176.870 0.427 0.000 1.123 219 L CA -0.295 54.754 54.840 0.348 0.000 0.900 219 L CB -0.188 42.025 42.059 0.257 0.000 1.146 219 L HN 0.405 nan 8.230 nan 0.000 0.484 220 G N 0.221 109.252 108.800 0.385 0.000 2.719 220 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 220 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 220 G C -0.290 174.781 174.900 0.284 0.000 1.201 220 G CA -0.851 44.447 45.100 0.329 0.000 0.768 220 G HN -0.060 nan 8.290 nan 0.000 0.629 221 T N 4.857 119.472 114.554 0.102 0.000 2.799 221 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 221 T C -1.230 173.295 174.700 -0.290 0.000 0.947 221 T CA 0.076 61.986 62.100 -0.317 0.000 1.141 221 T CB 1.189 69.889 68.868 -0.280 0.000 0.891 221 T HN 0.662 nan 8.240 nan 0.000 0.533 222 P HA 0.243 nan 4.420 nan 0.000 0.271 222 P C -0.969 176.218 177.300 -0.188 0.000 1.218 222 P CA -0.364 62.506 63.100 -0.383 0.000 0.780 222 P CB 0.775 32.085 31.700 -0.649 0.000 0.901 223 D N -0.073 120.267 120.400 -0.100 0.000 2.566 223 D HA 0.180 4.820 4.640 -0.000 0.000 0.254 223 D C 0.919 177.167 176.300 -0.086 0.000 1.090 223 D CA -0.729 53.214 54.000 -0.095 0.000 1.034 223 D CB 0.320 41.089 40.800 -0.050 0.000 1.434 223 D HN 0.090 nan 8.370 nan 0.000 0.509 224 E N -0.245 119.886 120.200 -0.116 0.000 2.187 224 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 224 E C 1.958 178.556 176.600 -0.003 0.000 1.004 224 E CA 0.813 57.158 56.400 -0.093 0.000 0.813 224 E CB -0.228 29.414 29.700 -0.098 0.000 0.736 224 E HN 0.401 nan 8.360 nan 0.000 0.468 225 V N 0.423 120.345 119.914 0.014 0.000 2.283 225 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 225 V C 2.527 178.680 176.094 0.099 0.000 1.039 225 V CA 1.249 63.578 62.300 0.048 0.000 1.016 225 V CB -0.466 31.378 31.823 0.037 0.000 0.650 225 V HN 0.066 nan 8.190 nan 0.000 0.449 226 V N -1.862 118.118 119.914 0.110 0.000 2.427 226 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 226 V C 0.850 177.129 176.094 0.309 0.000 1.051 226 V CA 1.380 63.783 62.300 0.172 0.000 1.048 226 V CB -0.200 31.710 31.823 0.146 0.000 0.666 226 V HN 0.756 nan 8.190 nan 0.000 0.456 227 W N 1.741 123.060 121.300 0.032 0.000 2.451 227 W HA 0.465 5.125 4.660 -0.000 0.000 0.285 227 W C -3.228 173.288 176.519 -0.004 0.000 1.024 227 W CA -3.588 53.791 57.345 0.055 0.000 1.421 227 W CB 0.501 29.992 29.460 0.053 0.000 1.319 227 W HN 0.058 nan 8.180 nan 0.000 0.366 228 P HA 0.188 nan 4.420 nan 0.000 0.258 228 P C 0.895 178.182 177.300 -0.022 0.000 1.172 228 P CA 2.760 65.907 63.100 0.079 0.000 0.762 228 P CB 0.564 32.330 31.700 0.110 0.000 0.764 229 G N 1.556 110.241 108.800 -0.193 0.000 2.238 229 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 229 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 229 G C 0.996 175.566 174.900 -0.550 0.000 0.996 229 G CA 0.129 45.062 45.100 -0.278 0.000 0.632 229 G HN 0.345 nan 8.290 nan 0.000 0.503 230 V N 1.943 121.333 119.914 -0.874 0.000 2.250 230 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 230 V C 3.244 178.690 176.094 -1.080 0.000 1.060 230 V CA 3.678 65.287 62.300 -1.152 0.000 1.030 230 V CB -1.704 29.485 31.823 -1.057 0.000 0.643 230 V HN 1.083 nan 8.190 nan 0.000 0.445 231 T N -2.174 111.687 114.554 -1.154 0.000 2.946 231 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 231 T C 1.619 175.954 174.700 -0.608 0.000 1.104 231 T CA 1.744 63.028 62.100 -1.361 0.000 1.114 231 T CB -0.407 68.036 68.868 -0.709 0.000 0.867 231 T HN 0.460 nan 8.240 nan 0.000 0.513 232 S N 0.625 116.064 115.700 -0.435 0.000 2.524 232 S HA 0.381 4.851 4.470 -0.000 0.000 0.216 232 S C 0.767 175.263 174.600 -0.173 0.000 0.987 232 S CA -0.237 57.824 58.200 -0.231 0.000 0.909 232 S CB -0.285 62.805 63.200 -0.184 0.000 0.781 232 S HN 0.534 nan 8.310 nan 0.000 0.521 233 M N 1.977 121.447 119.600 -0.217 0.000 2.252 233 M HA 0.113 4.593 4.480 -0.000 0.000 0.333 233 M C -1.592 174.687 176.300 -0.035 0.000 1.111 233 M CA -1.579 53.649 55.300 -0.119 0.000 1.140 233 M CB -0.224 32.288 32.600 -0.147 0.000 1.538 233 M HN -0.110 nan 8.290 nan 0.000 0.448 234 P HA -0.234 nan 4.420 nan 0.000 0.214 234 P C 0.264 177.565 177.300 0.002 0.000 1.164 234 P CA 1.539 64.626 63.100 -0.023 0.000 0.942 234 P CB 0.039 31.718 31.700 -0.036 0.000 0.791 235 D N -2.668 117.749 120.400 0.028 0.000 2.323 235 D HA -0.028 4.612 4.640 -0.000 0.000 0.239 235 D C 0.194 176.550 176.300 0.094 0.000 1.129 235 D CA 0.124 54.155 54.000 0.051 0.000 0.865 235 D CB -0.617 40.219 40.800 0.059 0.000 0.913 235 D HN 0.284 nan 8.370 nan 0.000 0.517 236 Y N 1.953 122.207 120.300 -0.077 0.000 2.316 236 Y HA 0.201 4.751 4.550 0.000 0.000 0.331 236 Y C -0.116 175.487 175.900 -0.496 0.000 1.083 236 Y CA -0.428 57.542 58.100 -0.217 0.000 1.206 236 Y CB 0.574 38.919 38.460 -0.193 0.000 1.195 236 Y HN -0.353 nan 8.280 nan 0.000 0.497 237 K N 8.478 127.793 120.400 -1.808 0.000 2.323 237 K HA 0.257 4.577 4.320 -0.000 0.000 0.259 237 K C -2.124 173.596 176.600 -1.466 0.000 0.947 237 K CA -1.960 53.570 56.287 -1.261 0.000 0.819 237 K CB 1.950 33.973 32.500 -0.795 0.000 1.109 237 K HN 0.436 nan 8.250 nan 0.000 0.429 238 P HA -0.147 nan 4.420 nan 0.000 0.225 238 P C 0.614 177.767 177.300 -0.245 0.000 1.148 238 P CA 1.022 63.934 63.100 -0.313 0.000 0.779 238 P CB 0.217 31.865 31.700 -0.087 0.000 0.780 239 S N -1.893 113.661 115.700 -0.244 0.000 2.650 239 S HA 0.052 4.522 4.470 -0.000 0.000 0.219 239 S C 0.589 175.218 174.600 0.049 0.000 0.960 239 S CA -0.535 57.614 58.200 -0.085 0.000 0.925 239 S CB -1.039 62.134 63.200 -0.045 0.000 0.775 239 S HN -0.176 nan 8.310 nan 0.000 0.525 240 F N 3.590 123.456 119.950 -0.140 0.000 2.578 240 F HA 0.382 4.909 4.527 -0.000 0.000 0.376 240 F C -1.926 173.734 175.800 -0.234 0.000 1.085 240 F CA -2.851 55.106 58.000 -0.072 0.000 1.260 240 F CB -0.650 38.311 39.000 -0.065 0.000 1.095 240 F HN 0.065 nan 8.300 nan 0.000 0.573 241 P HA 0.006 nan 4.420 nan 0.000 0.269 241 P C -0.343 176.605 177.300 -0.587 0.000 1.215 241 P CA -0.285 62.417 63.100 -0.664 0.000 0.780 241 P CB 0.531 31.404 31.700 -1.378 0.000 0.898 242 K N 3.935 124.035 120.400 -0.500 0.000 2.296 242 K HA 0.136 4.456 4.320 -0.000 0.000 0.257 242 K C -0.917 175.531 176.600 -0.253 0.000 1.088 242 K CA -0.267 55.853 56.287 -0.278 0.000 0.980 242 K CB 0.057 32.456 32.500 -0.169 0.000 1.430 242 K HN 0.471 nan 8.250 nan 0.000 0.441 243 W N 1.347 122.609 121.300 -0.064 0.000 2.253 243 W HA 0.437 5.096 4.660 -0.000 0.000 0.348 243 W C 0.251 176.777 176.519 0.013 0.000 1.229 243 W CA -0.820 56.516 57.345 -0.014 0.000 1.335 243 W CB 1.325 30.799 29.460 0.023 0.000 1.165 243 W HN 0.478 nan 8.180 nan 0.000 0.631 244 A N 2.009 125.005 122.820 0.295 0.000 2.312 244 A HA 0.497 4.817 4.320 -0.000 0.000 0.328 244 A C -0.036 177.666 177.584 0.197 0.000 1.158 244 A CA -0.863 51.287 52.037 0.189 0.000 0.821 244 A CB 0.808 19.887 19.000 0.132 0.000 1.170 244 A HN 0.645 nan 8.150 nan 0.000 0.490 245 R N 1.784 122.391 120.500 0.178 0.000 2.446 245 R HA 0.048 4.388 4.340 -0.000 0.000 0.314 245 R C -0.274 176.122 176.300 0.160 0.000 1.003 245 R CA -0.131 56.084 56.100 0.193 0.000 1.018 245 R CB 0.221 30.632 30.300 0.186 0.000 0.945 245 R HN 0.745 nan 8.270 nan 0.000 0.419 246 Q N 2.163 122.052 119.800 0.148 0.000 2.524 246 Q HA -0.054 4.286 4.340 -0.000 0.000 0.246 246 Q C -0.587 175.492 176.000 0.131 0.000 1.063 246 Q CA 0.323 56.184 55.803 0.098 0.000 0.945 246 Q CB 0.484 29.243 28.738 0.036 0.000 1.292 246 Q HN 0.571 nan 8.270 nan 0.000 0.518 247 D N -0.006 120.448 120.400 0.090 0.000 2.339 247 D HA 0.035 4.675 4.640 -0.000 0.000 0.256 247 D C 0.326 176.702 176.300 0.127 0.000 1.214 247 D CA -0.050 54.019 54.000 0.114 0.000 0.877 247 D CB 0.192 41.031 40.800 0.065 0.000 1.111 247 D HN 0.294 nan 8.370 nan 0.000 0.478 248 F N 2.053 121.987 119.950 -0.027 0.000 2.192 248 F HA -0.217 4.310 4.527 0.000 0.000 0.301 248 F C 2.650 178.407 175.800 -0.071 0.000 1.079 248 F CA 1.527 59.494 58.000 -0.056 0.000 1.303 248 F CB -0.421 38.545 39.000 -0.057 0.000 1.024 248 F HN 0.493 nan 8.300 nan 0.000 0.494 249 S N -0.896 114.863 115.700 0.099 0.000 2.469 249 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 249 S C 1.736 176.310 174.600 -0.044 0.000 0.998 249 S CA 1.031 59.244 58.200 0.021 0.000 0.957 249 S CB -0.434 62.783 63.200 0.028 0.000 0.764 249 S HN 0.448 nan 8.310 nan 0.000 0.514 250 K N 0.294 120.659 120.400 -0.059 0.000 2.352 250 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 250 K C 1.626 178.130 176.600 -0.160 0.000 1.038 250 K CA 0.442 56.675 56.287 -0.089 0.000 1.023 250 K CB 0.160 32.625 32.500 -0.058 0.000 0.840 250 K HN 0.240 nan 8.250 nan 0.000 0.519 251 V N 1.071 120.837 119.914 -0.247 0.000 2.446 251 V HA -0.079 4.041 4.120 -0.000 0.000 0.244 251 V C 1.125 176.989 176.094 -0.383 0.000 1.039 251 V CA 0.982 63.056 62.300 -0.378 0.000 1.045 251 V CB 0.390 31.826 31.823 -0.645 0.000 0.681 251 V HN 0.123 nan 8.190 nan 0.000 0.459 252 V N -3.380 116.323 119.914 -0.352 0.000 2.405 252 V HA 0.424 4.544 4.120 -0.000 0.000 0.253 252 V C -1.892 174.086 176.094 -0.193 0.000 0.963 252 V CA -1.481 60.635 62.300 -0.306 0.000 1.003 252 V CB 0.381 31.973 31.823 -0.385 0.000 1.251 252 V HN 0.196 nan 8.190 nan 0.000 0.520 253 P HA -0.111 nan 4.420 nan 0.000 0.218 253 P C -1.272 175.983 177.300 -0.075 0.000 1.154 253 P CA 2.209 65.251 63.100 -0.096 0.000 0.872 253 P CB -0.870 30.775 31.700 -0.091 0.000 0.790 254 P HA -0.019 nan 4.420 nan 0.000 0.230 254 P C 0.277 177.557 177.300 -0.034 0.000 1.158 254 P CA 0.721 63.787 63.100 -0.056 0.000 0.769 254 P CB -0.091 31.572 31.700 -0.063 0.000 0.807 255 L N 0.503 121.691 121.223 -0.057 0.000 2.399 255 L HA 0.198 4.538 4.340 -0.000 0.000 0.266 255 L C 1.048 177.932 176.870 0.023 0.000 1.114 255 L CA -0.796 54.035 54.840 -0.015 0.000 0.804 255 L CB 0.474 42.478 42.059 -0.091 0.000 1.146 255 L HN 0.026 nan 8.230 nan 0.000 0.451 256 D N 0.371 120.815 120.400 0.075 0.000 2.511 256 D HA 0.015 4.655 4.640 -0.000 0.000 0.276 256 D C 0.610 176.957 176.300 0.079 0.000 1.220 256 D CA -0.529 53.516 54.000 0.075 0.000 1.077 256 D CB 0.719 41.577 40.800 0.096 0.000 1.126 256 D HN 0.578 nan 8.370 nan 0.000 0.583 257 E N -0.429 119.818 120.200 0.078 0.000 2.058 257 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 257 E C 1.254 177.921 176.600 0.111 0.000 0.997 257 E CA 1.434 57.880 56.400 0.076 0.000 0.801 257 E CB 0.070 29.809 29.700 0.064 0.000 0.746 257 E HN 0.331 nan 8.360 nan 0.000 0.450 258 D N -0.511 119.993 120.400 0.172 0.000 2.084 258 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 258 D C 1.881 178.266 176.300 0.142 0.000 0.990 258 D CA 1.386 55.562 54.000 0.293 0.000 0.826 258 D CB -0.751 40.281 40.800 0.387 0.000 0.971 258 D HN 0.361 nan 8.370 nan 0.000 0.453 259 G N 0.935 109.799 108.800 0.107 0.000 2.469 259 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 259 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 259 G C 1.721 176.519 174.900 -0.170 0.000 1.150 259 G CA 0.576 45.517 45.100 -0.266 0.000 0.763 259 G HN 0.237 nan 8.290 nan 0.000 0.561 260 R N 0.112 120.594 120.500 -0.029 0.000 2.092 260 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 260 R C 2.906 179.183 176.300 -0.039 0.000 1.119 260 R CA 1.203 57.334 56.100 0.053 0.000 0.970 260 R CB -0.483 29.881 30.300 0.106 0.000 0.864 260 R HN 0.415 nan 8.270 nan 0.000 0.440 261 S N 1.176 116.856 115.700 -0.035 0.000 2.348 261 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 261 S C 1.933 176.475 174.600 -0.097 0.000 1.033 261 S CA 1.157 59.352 58.200 -0.007 0.000 1.010 261 S CB -0.215 63.112 63.200 0.212 0.000 0.891 261 S HN 0.215 nan 8.310 nan 0.000 0.442 262 L N 1.522 122.529 121.223 -0.361 0.000 1.989 262 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 262 L C 2.274 179.048 176.870 -0.160 0.000 1.071 262 L CA 2.036 56.573 54.840 -0.505 0.000 0.749 262 L CB -1.053 40.487 42.059 -0.866 0.000 0.890 262 L HN 0.480 nan 8.230 nan 0.000 0.431 263 L N -0.517 120.683 121.223 -0.038 0.000 2.079 263 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 263 L C 2.716 179.636 176.870 0.083 0.000 1.081 263 L CA 2.249 57.154 54.840 0.107 0.000 0.752 263 L CB -0.905 41.221 42.059 0.112 0.000 0.896 263 L HN 0.634 nan 8.230 nan 0.000 0.433 264 S N -1.752 113.911 115.700 -0.060 0.000 2.402 264 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 264 S C 1.845 176.398 174.600 -0.078 0.000 1.021 264 S CA 1.029 59.063 58.200 -0.276 0.000 0.974 264 S CB -0.620 62.114 63.200 -0.777 0.000 0.800 264 S HN 0.682 nan 8.310 nan 0.000 0.484 265 Q N 0.301 120.089 119.800 -0.020 0.000 2.230 265 Q HA 0.164 4.504 4.340 -0.000 0.000 0.202 265 Q C 2.120 178.174 176.000 0.090 0.000 0.963 265 Q CA 1.132 56.979 55.803 0.073 0.000 0.866 265 Q CB -0.305 28.478 28.738 0.074 0.000 0.931 265 Q HN 0.623 nan 8.270 nan 0.000 0.452 266 M N -0.167 119.462 119.600 0.047 0.000 2.492 266 M HA -0.018 4.462 4.480 -0.000 0.000 0.262 266 M C 1.187 177.497 176.300 0.017 0.000 1.090 266 M CA 0.931 56.259 55.300 0.048 0.000 1.110 266 M CB 0.358 32.972 32.600 0.023 0.000 1.407 266 M HN 0.152 nan 8.290 nan 0.000 0.470 267 L N -1.158 120.049 121.223 -0.026 0.000 2.769 267 L HA 0.159 4.499 4.340 -0.000 0.000 0.240 267 L C 0.719 177.652 176.870 0.106 0.000 1.163 267 L CA -0.396 54.350 54.840 -0.157 0.000 0.962 267 L CB -0.373 41.524 42.059 -0.270 0.000 1.258 267 L HN 0.199 nan 8.230 nan 0.000 0.513 268 H N -0.090 119.009 119.070 0.048 0.000 3.001 268 H HA -0.107 4.449 4.556 0.000 0.000 0.334 268 H C 0.496 175.844 175.328 0.033 0.000 1.034 268 H CA 0.877 56.945 56.048 0.033 0.000 1.420 268 H CB 0.784 30.562 29.762 0.026 0.000 1.405 268 H HN 0.058 nan 8.280 nan 0.000 0.593 269 Y N 1.940 122.275 120.300 0.059 0.000 2.089 269 Y HA -0.197 4.353 4.550 -0.000 0.000 0.282 269 Y C 1.471 176.943 175.900 -0.714 0.000 1.139 269 Y CA 1.744 59.754 58.100 -0.150 0.000 1.123 269 Y CB -0.231 38.245 38.460 0.026 0.000 0.980 269 Y HN 0.606 nan 8.280 nan 0.000 0.493 270 D N 1.624 121.866 120.400 -0.264 0.000 2.349 270 D HA -0.012 4.628 4.640 -0.000 0.000 0.266 270 D C -1.672 174.429 176.300 -0.331 0.000 1.293 270 D CA -1.696 51.918 54.000 -0.643 0.000 0.926 270 D CB 0.904 41.658 40.800 -0.076 0.000 1.090 270 D HN 0.108 nan 8.370 nan 0.000 0.502 271 P HA -0.171 nan 4.420 nan 0.000 0.218 271 P C 0.856 178.108 177.300 -0.080 0.000 1.148 271 P CA 0.813 63.827 63.100 -0.143 0.000 0.822 271 P CB 0.391 32.037 31.700 -0.091 0.000 0.784 272 N N -0.095 118.567 118.700 -0.064 0.000 2.289 272 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 272 N C 1.425 176.885 175.510 -0.083 0.000 1.016 272 N CA 1.013 54.042 53.050 -0.034 0.000 0.872 272 N CB -0.088 38.406 38.487 0.011 0.000 0.973 272 N HN 0.223 nan 8.380 nan 0.000 0.433 273 K N 0.699 120.991 120.400 -0.181 0.000 2.354 273 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 273 K C 0.625 176.996 176.600 -0.382 0.000 1.038 273 K CA -0.191 55.893 56.287 -0.339 0.000 1.052 273 K CB 0.428 32.578 32.500 -0.584 0.000 0.861 273 K HN 0.131 nan 8.250 nan 0.000 0.535 274 R N 1.897 122.267 120.500 -0.217 0.000 2.538 274 R HA 0.058 4.398 4.340 -0.000 0.000 0.282 274 R C 0.244 176.538 176.300 -0.009 0.000 1.009 274 R CA -0.013 56.062 56.100 -0.042 0.000 1.063 274 R CB 0.070 30.411 30.300 0.069 0.000 0.945 274 R HN 0.065 nan 8.270 nan 0.000 0.414 275 I N 3.355 123.943 120.570 0.030 0.000 2.872 275 I HA -0.113 4.057 4.170 -0.000 0.000 0.291 275 I C 0.281 176.447 176.117 0.081 0.000 1.216 275 I CA 0.664 61.998 61.300 0.057 0.000 1.424 275 I CB 0.678 38.730 38.000 0.086 0.000 1.351 275 I HN 0.853 nan 8.210 nan 0.000 0.592 276 S N 5.559 121.312 115.700 0.088 0.000 2.646 276 S HA 0.485 4.955 4.470 -0.000 0.000 0.276 276 S C 0.879 175.550 174.600 0.117 0.000 1.222 276 S CA -0.237 58.031 58.200 0.113 0.000 1.014 276 S CB 1.755 65.018 63.200 0.106 0.000 0.991 276 S HN 0.794 nan 8.310 nan 0.000 0.533 277 A N 1.635 124.531 122.820 0.126 0.000 1.933 277 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 277 A C 2.151 179.767 177.584 0.053 0.000 1.175 277 A CA 1.719 53.794 52.037 0.062 0.000 0.628 277 A CB -0.867 18.130 19.000 -0.006 0.000 0.814 277 A HN 0.939 nan 8.150 nan 0.000 0.444 278 K N -0.340 120.106 120.400 0.077 0.000 1.991 278 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 278 K C 2.220 178.874 176.600 0.090 0.000 1.049 278 K CA 1.359 57.689 56.287 0.072 0.000 0.932 278 K CB -0.354 32.195 32.500 0.083 0.000 0.717 278 K HN 0.368 nan 8.250 nan 0.000 0.441 279 A N 0.969 123.852 122.820 0.105 0.000 1.933 279 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 279 A C 2.302 179.996 177.584 0.182 0.000 1.175 279 A CA 1.853 53.966 52.037 0.126 0.000 0.628 279 A CB -0.759 18.307 19.000 0.110 0.000 0.814 279 A HN 0.507 nan 8.150 nan 0.000 0.444 280 A N -0.092 122.838 122.820 0.184 0.000 1.917 280 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 280 A C 2.113 179.929 177.584 0.388 0.000 1.182 280 A CA 1.604 53.802 52.037 0.268 0.000 0.633 280 A CB -0.667 18.452 19.000 0.198 0.000 0.819 280 A HN 0.495 nan 8.150 nan 0.000 0.448 281 L N -1.104 120.245 121.223 0.210 0.000 2.191 281 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 281 L C 2.812 179.883 176.870 0.335 0.000 1.103 281 L CA 0.913 55.851 54.840 0.164 0.000 0.769 281 L CB -0.335 41.724 42.059 -0.000 0.000 0.908 281 L HN 0.459 nan 8.230 nan 0.000 0.438 282 A N -2.253 120.739 122.820 0.287 0.000 2.178 282 A HA -0.077 4.243 4.320 -0.000 0.000 0.211 282 A C 1.068 178.819 177.584 0.277 0.000 1.157 282 A CA -0.050 52.133 52.037 0.243 0.000 0.780 282 A CB -0.527 18.567 19.000 0.156 0.000 0.828 282 A HN 0.320 nan 8.150 nan 0.000 0.476 283 H N 1.398 120.645 119.070 0.295 0.000 3.001 283 H HA 0.025 4.581 4.556 0.000 0.000 0.334 283 H C -1.428 174.033 175.328 0.222 0.000 1.034 283 H CA -0.728 55.464 56.048 0.240 0.000 1.420 283 H CB 1.073 30.979 29.762 0.240 0.000 1.405 283 H HN 0.113 nan 8.280 nan 0.000 0.593 284 P HA -0.210 nan 4.420 nan 0.000 0.220 284 P C 1.551 178.957 177.300 0.176 0.000 1.144 284 P CA 0.903 64.031 63.100 0.047 0.000 0.800 284 P CB -0.249 31.402 31.700 -0.083 0.000 0.772 285 F N 0.520 120.620 119.950 0.249 0.000 2.250 285 F HA -0.135 4.392 4.527 -0.000 0.000 0.301 285 F C 1.387 176.997 175.800 -0.316 0.000 1.077 285 F CA 1.319 59.253 58.000 -0.110 0.000 1.348 285 F CB -0.675 38.081 39.000 -0.406 0.000 1.040 285 F HN -0.258 nan 8.300 nan 0.000 0.509 286 F N -0.083 119.863 119.950 -0.007 0.000 2.660 286 F HA 0.155 4.682 4.527 0.000 0.000 0.302 286 F C 2.041 177.682 175.800 -0.265 0.000 1.103 286 F CA -0.010 57.834 58.000 -0.258 0.000 1.340 286 F CB -0.903 38.013 39.000 -0.141 0.000 1.048 286 F HN -0.036 nan 8.300 nan 0.000 0.551 287 Q N 1.617 121.393 119.800 -0.040 0.000 2.133 287 Q HA -0.246 4.094 4.340 -0.000 0.000 0.208 287 Q C 0.912 176.854 176.000 -0.097 0.000 0.991 287 Q CA 2.398 58.174 55.803 -0.045 0.000 0.867 287 Q CB -0.263 28.453 28.738 -0.037 0.000 0.911 287 Q HN 0.546 nan 8.270 nan 0.000 0.417 288 D N -1.961 118.348 120.400 -0.151 0.000 2.462 288 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 288 D C -0.091 176.098 176.300 -0.185 0.000 1.173 288 D CA -0.344 53.568 54.000 -0.147 0.000 0.831 288 D CB 0.027 40.750 40.800 -0.128 0.000 1.001 288 D HN 0.086 nan 8.370 nan 0.000 0.499 289 V N 1.211 120.975 119.914 -0.251 0.000 3.061 289 V HA 0.269 4.389 4.120 -0.000 0.000 0.306 289 V C 0.447 176.425 176.094 -0.193 0.000 1.118 289 V CA 1.187 63.321 62.300 -0.276 0.000 1.231 289 V CB 0.847 32.349 31.823 -0.535 0.000 0.956 289 V HN 0.670 nan 8.190 nan 0.000 0.499 290 T N 2.933 117.412 114.554 -0.126 0.000 2.778 290 T HA 0.464 4.814 4.350 -0.000 0.000 0.293 290 T C -0.654 174.030 174.700 -0.026 0.000 1.144 290 T CA -0.827 61.232 62.100 -0.068 0.000 1.010 290 T CB 1.563 70.395 68.868 -0.060 0.000 1.325 290 T HN 0.671 nan 8.240 nan 0.000 0.515 291 K N 1.711 122.107 120.400 -0.006 0.000 2.682 291 K HA 0.445 4.765 4.320 -0.000 0.000 0.189 291 K C -2.630 173.969 176.600 -0.002 0.000 1.062 291 K CA -1.710 54.587 56.287 0.017 0.000 0.997 291 K CB 0.111 32.635 32.500 0.041 0.000 1.405 291 K HN 0.375 nan 8.250 nan 0.000 0.588 292 P HA -0.032 nan 4.420 nan 0.000 0.272 292 P C -0.843 176.439 177.300 -0.030 0.000 1.223 292 P CA -0.618 62.461 63.100 -0.035 0.000 0.784 292 P CB 0.844 32.509 31.700 -0.058 0.000 0.923 293 V N -0.122 119.785 119.914 -0.011 0.000 2.472 293 V HA 0.632 4.752 4.120 -0.000 0.000 0.290 293 V C -2.117 173.988 176.094 0.018 0.000 1.037 293 V CA -2.095 60.206 62.300 0.001 0.000 0.908 293 V CB 0.873 32.700 31.823 0.007 0.000 0.985 293 V HN 0.469 nan 8.190 nan 0.000 0.454 294 P HA 0.230 nan 4.420 nan 0.000 0.276 294 P C -0.748 176.663 177.300 0.184 0.000 1.244 294 P CA -0.298 62.855 63.100 0.089 0.000 0.801 294 P CB 0.627 32.239 31.700 -0.147 0.000 1.006 295 H N 2.582 121.772 119.070 0.200 0.000 2.914 295 H HA 0.294 4.850 4.556 -0.000 0.000 0.264 295 H C -0.500 174.965 175.328 0.229 0.000 1.433 295 H CA -0.585 55.556 56.048 0.154 0.000 1.342 295 H CB -0.296 29.541 29.762 0.124 0.000 1.582 295 H HN 0.243 nan 8.280 nan 0.000 0.525 296 L N 5.914 127.257 121.223 0.201 0.000 2.281 296 L HA 0.305 4.645 4.340 -0.000 0.000 0.285 296 L C 0.599 177.498 176.870 0.048 0.000 1.074 296 L CA -0.295 54.601 54.840 0.093 0.000 0.817 296 L CB 1.021 43.079 42.059 -0.001 0.000 1.168 296 L HN 0.638 nan 8.230 nan 0.000 0.434 297 R N 0.000 120.477 120.500 -0.039 0.000 2.786 297 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 297 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 297 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535