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 1aoc_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTNAPIcLc DEPGVLGRTQ IVTTEIKDKI EKAVEAVAQE SGVSGRGFSI DATA SEQUENCE FSHHPVFREc GKYEcRTVRP EHSRcYNFPP FTHFKSEcPV STRDcEPVFG DATA SEQUENCE YTVAGEFRVI VQAPRAGFRQ cVWQHKcRFG SNScGYNGRc TQQRSVVRLV DATA SEQUENCE TYNLEKDGFL cESFRTccGc PcRSF 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N -0.117 120.281 120.400 -0.003 0.000 2.354 2 D HA 0.540 5.182 4.640 0.002 0.000 0.238 2 D C -0.083 176.218 176.300 0.002 0.000 1.250 2 D CA 1.467 55.467 54.000 -0.000 0.000 0.911 2 D CB 0.506 41.307 40.800 0.001 0.000 1.163 2 D HN 0.544 nan 8.370 nan 0.000 0.456 3 T N 1.634 116.190 114.554 0.005 0.000 3.295 3 T HA 0.138 4.489 4.350 0.002 0.000 0.331 3 T C 0.701 175.409 174.700 0.013 0.000 1.142 3 T CA -0.881 61.224 62.100 0.008 0.000 1.078 3 T CB 1.120 69.991 68.868 0.005 0.000 1.150 3 T HN 0.534 nan 8.240 nan 0.000 0.465 4 N N 1.783 120.494 118.700 0.019 0.000 2.289 4 N HA -0.050 4.692 4.740 0.002 0.000 0.184 4 N C 0.684 176.211 175.510 0.028 0.000 1.016 4 N CA 0.382 53.449 53.050 0.028 0.000 0.872 4 N CB 0.067 38.577 38.487 0.038 0.000 0.973 4 N HN 0.623 nan 8.380 nan 0.000 0.433 5 A N 2.642 125.476 122.820 0.022 0.000 2.341 5 A HA 0.441 4.762 4.320 0.002 0.000 0.326 5 A C -2.047 175.544 177.584 0.012 0.000 1.402 5 A CA -1.353 50.696 52.037 0.019 0.000 0.957 5 A CB 0.462 19.474 19.000 0.019 0.000 1.151 5 A HN 0.227 nan 8.150 nan 0.000 0.533 6 P HA 0.374 nan 4.420 nan 0.000 0.276 6 P C -0.582 176.722 177.300 0.007 0.000 1.261 6 P CA -0.368 62.736 63.100 0.007 0.000 0.800 6 P CB 1.220 32.924 31.700 0.006 0.000 1.066 7 I N 0.339 120.914 120.570 0.008 0.000 2.362 7 I HA 0.319 4.490 4.170 0.002 0.000 0.289 7 I C -0.637 175.490 176.117 0.016 0.000 0.994 7 I CA -0.321 60.988 61.300 0.014 0.000 1.158 7 I CB 0.482 38.494 38.000 0.020 0.000 1.315 7 I HN 0.351 nan 8.210 nan 0.000 0.451 8 c N 5.481 124.086 118.600 0.008 0.000 2.967 8 c HA 0.534 5.106 4.570 0.002 0.000 0.372 8 c C -0.195 173.887 174.090 -0.014 0.000 1.455 8 c CA -0.872 55.455 56.329 -0.004 0.000 1.638 8 c CB 1.298 43.794 42.510 -0.023 0.000 2.096 8 c HN 0.640 nan 8.230 nan 0.000 0.466 9 L N 1.301 122.496 121.223 -0.046 0.000 2.453 9 L HA 0.223 4.564 4.340 0.002 0.000 0.272 9 L C 0.653 177.439 176.870 -0.140 0.000 1.182 9 L CA 0.746 55.525 54.840 -0.103 0.000 0.858 9 L CB -0.147 41.829 42.059 -0.139 0.000 1.120 9 L HN 0.995 nan 8.230 nan 0.000 0.474 10 c N 1.751 120.234 118.600 -0.195 0.000 4.465 10 c HA -0.159 4.412 4.570 0.002 0.000 0.274 10 c C 0.368 174.383 174.090 -0.126 0.000 1.337 10 c CA 0.016 56.221 56.329 -0.206 0.000 1.822 10 c CB -2.856 39.529 42.510 -0.208 0.000 1.357 10 c HN 0.862 nan 8.230 nan 0.000 0.753 11 D N 0.441 120.803 120.400 -0.063 0.000 2.277 11 D HA 0.546 5.187 4.640 0.002 0.000 0.250 11 D C 0.185 176.504 176.300 0.033 0.000 1.032 11 D CA 0.681 54.673 54.000 -0.014 0.000 0.947 11 D CB 0.831 41.635 40.800 0.007 0.000 1.159 11 D HN 0.472 nan 8.370 nan 0.000 0.460 12 E N 0.898 121.122 120.200 0.040 0.000 7.683 12 E HA -0.116 4.235 4.350 0.002 0.000 0.459 12 E C -2.147 174.498 176.600 0.076 0.000 0.466 12 E CA -0.298 56.147 56.400 0.075 0.000 0.834 12 E CB -0.026 29.755 29.700 0.134 0.000 0.971 12 E HN 0.257 nan 8.360 nan 0.000 0.262 13 P HA -0.097 nan 4.420 nan 0.000 0.234 13 P C 1.080 178.444 177.300 0.106 0.000 1.162 13 P CA 1.376 64.513 63.100 0.062 0.000 0.759 13 P CB -0.247 31.483 31.700 0.049 0.000 0.813 14 G N 0.325 109.242 108.800 0.195 0.000 2.408 14 G HA2 -0.063 3.899 3.960 0.002 0.000 0.215 14 G HA3 -0.063 3.899 3.960 0.002 0.000 0.215 14 G C 0.569 175.666 174.900 0.327 0.000 1.156 14 G CA 0.006 45.319 45.100 0.355 0.000 0.793 14 G HN 0.221 nan 8.290 nan 0.000 0.535 15 V N 1.558 121.490 119.914 0.029 0.000 2.397 15 V HA 0.576 4.698 4.120 0.002 0.000 0.262 15 V C 0.563 176.595 176.094 -0.103 0.000 1.047 15 V CA 0.422 62.572 62.300 -0.250 0.000 1.003 15 V CB -0.404 31.159 31.823 -0.434 0.000 1.037 15 V HN 0.541 nan 8.190 nan 0.000 0.480 16 L N 4.013 125.208 121.223 -0.048 0.000 2.828 16 L HA 0.971 5.313 4.340 0.002 0.000 0.264 16 L C 1.343 178.201 176.870 -0.021 0.000 1.106 16 L CA -0.181 54.641 54.840 -0.031 0.000 0.955 16 L CB 0.692 42.755 42.059 0.007 0.000 1.558 16 L HN 0.559 nan 8.230 nan 0.000 0.386 17 G N -0.937 107.852 108.800 -0.018 0.000 2.480 17 G HA2 0.034 3.996 3.960 0.002 0.000 0.216 17 G HA3 0.034 3.996 3.960 0.002 0.000 0.216 17 G C 1.670 176.577 174.900 0.012 0.000 1.200 17 G CA 3.310 48.403 45.100 -0.013 0.000 0.782 17 G HN 1.781 nan 8.290 nan 0.000 0.554 18 R N -0.306 120.210 120.500 0.025 0.000 2.064 18 R HA 0.412 4.754 4.340 0.002 0.000 0.228 18 R C 1.764 178.112 176.300 0.079 0.000 1.144 18 R CA 2.553 58.678 56.100 0.042 0.000 0.932 18 R CB -1.876 28.446 30.300 0.037 0.000 0.833 18 R HN 1.976 nan 8.270 nan 0.000 0.429 19 T N -1.164 113.455 114.554 0.108 0.000 0.541 19 T HA -0.068 4.283 4.350 0.002 0.000 0.774 19 T C 0.009 174.838 174.700 0.214 0.000 0.992 19 T CA 0.856 63.087 62.100 0.218 0.000 4.077 19 T CB -1.026 68.008 68.868 0.276 0.000 2.303 19 T HN 1.074 nan 8.240 nan 0.000 0.398 20 Q N 1.336 121.307 119.800 0.284 0.000 2.255 20 Q HA 0.470 4.811 4.340 0.002 0.000 0.280 20 Q C 1.811 177.825 176.000 0.024 0.000 1.068 20 Q CA 1.337 57.166 55.803 0.045 0.000 0.911 20 Q CB -0.688 27.944 28.738 -0.177 0.000 1.157 20 Q HN 2.221 nan 8.270 nan 0.000 0.380 21 I N -0.150 120.414 120.570 -0.010 0.000 3.560 21 I HA -0.330 3.842 4.170 0.002 0.000 0.194 21 I C -0.642 175.519 176.117 0.073 0.000 0.421 21 I CA 1.252 62.551 61.300 -0.001 0.000 1.281 21 I CB -1.610 36.340 38.000 -0.085 0.000 1.085 21 I HN 0.329 nan 8.210 nan 0.000 0.283 22 V N 4.322 124.313 119.914 0.128 0.000 1.935 22 V HA 0.119 4.240 4.120 0.002 0.000 0.262 22 V C 1.469 177.606 176.094 0.072 0.000 1.726 22 V CA 0.634 63.008 62.300 0.124 0.000 1.656 22 V CB -1.384 30.542 31.823 0.171 0.000 1.532 22 V HN 0.631 nan 8.190 nan 0.000 0.509 23 T N -1.080 113.503 114.554 0.049 0.000 2.855 23 T HA -0.027 4.324 4.350 0.002 0.000 0.314 23 T C 1.425 176.137 174.700 0.020 0.000 1.077 23 T CA 0.224 62.341 62.100 0.029 0.000 1.095 23 T CB 0.761 69.641 68.868 0.020 0.000 0.987 23 T HN 0.406 nan 8.240 nan 0.000 0.546 24 T N 1.383 115.945 114.554 0.014 0.000 2.977 24 T HA -0.059 4.292 4.350 0.002 0.000 0.271 24 T C 1.614 176.315 174.700 0.001 0.000 1.105 24 T CA 1.427 63.531 62.100 0.007 0.000 1.116 24 T CB -0.326 68.546 68.868 0.007 0.000 0.878 24 T HN 0.717 nan 8.240 nan 0.000 0.509 25 E N 0.728 120.930 120.200 0.003 0.000 2.072 25 E HA 0.026 4.378 4.350 0.002 0.000 0.190 25 E C 2.119 178.713 176.600 -0.010 0.000 0.982 25 E CA 0.607 57.007 56.400 0.000 0.000 0.803 25 E CB -0.169 29.535 29.700 0.006 0.000 0.755 25 E HN 0.352 nan 8.360 nan 0.000 0.453 26 I N 1.178 121.745 120.570 -0.006 0.000 2.193 26 I HA -0.205 3.967 4.170 0.002 0.000 0.240 26 I C 1.907 177.980 176.117 -0.073 0.000 1.084 26 I CA 1.235 62.519 61.300 -0.027 0.000 1.365 26 I CB -0.976 37.034 38.000 0.016 0.000 1.064 26 I HN 0.100 nan 8.210 nan 0.000 0.410 27 K N 0.946 121.324 120.400 -0.037 0.000 2.032 27 K HA -0.285 4.036 4.320 0.002 0.000 0.218 27 K C 1.800 178.369 176.600 -0.052 0.000 1.054 27 K CA 2.510 58.774 56.287 -0.038 0.000 0.941 27 K CB -0.403 32.091 32.500 -0.010 0.000 0.720 27 K HN 0.269 nan 8.250 nan 0.000 0.449 28 D N 0.134 120.512 120.400 -0.036 0.000 2.123 28 D HA -0.138 4.503 4.640 0.002 0.000 0.196 28 D C 1.859 178.129 176.300 -0.050 0.000 0.992 28 D CA 1.170 55.153 54.000 -0.028 0.000 0.833 28 D CB 0.105 40.898 40.800 -0.013 0.000 0.954 28 D HN 0.117 nan 8.370 nan 0.000 0.455 29 K N 0.166 120.516 120.400 -0.084 0.000 2.063 29 K HA -0.130 4.191 4.320 0.002 0.000 0.208 29 K C 2.053 178.521 176.600 -0.220 0.000 1.048 29 K CA 0.892 57.108 56.287 -0.118 0.000 0.928 29 K CB -0.104 32.322 32.500 -0.122 0.000 0.713 29 K HN 0.213 nan 8.250 nan 0.000 0.442 30 I N 0.678 121.048 120.570 -0.334 0.000 2.202 30 I HA -0.249 3.922 4.170 0.002 0.000 0.242 30 I C 2.449 178.540 176.117 -0.043 0.000 1.091 30 I CA 1.227 62.318 61.300 -0.349 0.000 1.368 30 I CB -0.347 37.467 38.000 -0.309 0.000 1.058 30 I HN 0.254 nan 8.210 nan 0.000 0.410 31 E N 1.958 122.147 120.200 -0.019 0.000 2.058 31 E HA -0.249 4.103 4.350 0.002 0.000 0.194 31 E C 2.030 178.669 176.600 0.065 0.000 0.997 31 E CA 1.800 58.225 56.400 0.041 0.000 0.801 31 E CB -0.102 29.613 29.700 0.025 0.000 0.746 31 E HN 0.326 nan 8.360 nan 0.000 0.450 32 K N -0.119 120.305 120.400 0.039 0.000 2.097 32 K HA -0.009 4.313 4.320 0.002 0.000 0.205 32 K C 2.214 178.877 176.600 0.104 0.000 1.050 32 K CA 0.982 57.305 56.287 0.060 0.000 0.938 32 K CB -0.187 32.335 32.500 0.037 0.000 0.718 32 K HN 0.216 nan 8.250 nan 0.000 0.442 33 A N 1.231 124.121 122.820 0.117 0.000 1.902 33 A HA -0.116 4.206 4.320 0.002 0.000 0.217 33 A C 2.396 180.221 177.584 0.402 0.000 1.181 33 A CA 1.361 53.535 52.037 0.229 0.000 0.623 33 A CB -0.639 18.444 19.000 0.139 0.000 0.818 33 A HN 0.062 nan 8.150 nan 0.000 0.443 34 V N 0.078 120.217 119.914 0.374 0.000 2.358 34 V HA -0.256 3.866 4.120 0.002 0.000 0.246 34 V C 2.371 178.570 176.094 0.175 0.000 1.047 34 V CA 2.208 64.635 62.300 0.212 0.000 1.035 34 V CB -0.869 31.002 31.823 0.080 0.000 0.658 34 V HN 0.628 nan 8.190 nan 0.000 0.452 35 E N 0.363 120.656 120.200 0.155 0.000 2.077 35 E HA -0.212 4.139 4.350 0.002 0.000 0.193 35 E C 2.350 179.015 176.600 0.108 0.000 0.989 35 E CA 1.312 57.785 56.400 0.122 0.000 0.800 35 E CB -0.347 29.406 29.700 0.089 0.000 0.746 35 E HN 0.604 nan 8.360 nan 0.000 0.452 36 A N 0.874 123.772 122.820 0.129 0.000 1.908 36 A HA -0.172 4.149 4.320 0.002 0.000 0.218 36 A C 2.491 180.151 177.584 0.127 0.000 1.181 36 A CA 1.317 53.428 52.037 0.124 0.000 0.627 36 A CB -0.669 18.420 19.000 0.147 0.000 0.818 36 A HN 0.127 nan 8.150 nan 0.000 0.445 37 V N -0.239 119.764 119.914 0.150 0.000 2.343 37 V HA -0.235 3.886 4.120 0.002 0.000 0.247 37 V C 3.058 179.158 176.094 0.010 0.000 1.051 37 V CA 1.896 64.259 62.300 0.104 0.000 1.036 37 V CB -1.268 30.531 31.823 -0.040 0.000 0.654 37 V HN 0.627 nan 8.190 nan 0.000 0.451 38 A N -0.582 122.234 122.820 -0.007 0.000 1.883 38 A HA -0.307 4.014 4.320 0.002 0.000 0.217 38 A C 2.181 179.701 177.584 -0.106 0.000 1.186 38 A CA 2.105 54.034 52.037 -0.181 0.000 0.624 38 A CB -0.515 18.427 19.000 -0.097 0.000 0.822 38 A HN 0.640 nan 8.150 nan 0.000 0.444 39 Q N -0.408 119.378 119.800 -0.023 0.000 2.050 39 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 39 Q C 2.099 178.093 176.000 -0.009 0.000 0.980 39 Q CA 1.737 57.533 55.803 -0.012 0.000 0.840 39 Q CB -0.272 28.477 28.738 0.019 0.000 0.898 39 Q HN 0.974 nan 8.270 nan 0.000 0.424 40 E N -0.093 120.125 120.200 0.029 0.000 2.158 40 E HA -0.066 4.285 4.350 0.002 0.000 0.191 40 E C 1.898 178.517 176.600 0.031 0.000 0.982 40 E CA 0.978 57.411 56.400 0.056 0.000 0.823 40 E CB -0.074 29.698 29.700 0.121 0.000 0.766 40 E HN 0.018 nan 8.360 nan 0.000 0.468 41 S N -0.153 115.556 115.700 0.015 0.000 2.331 41 S HA 0.098 4.569 4.470 0.002 0.000 0.208 41 S C 1.760 176.193 174.600 -0.278 0.000 1.032 41 S CA 2.179 60.321 58.200 -0.096 0.000 0.991 41 S CB -0.816 62.383 63.200 -0.002 0.000 0.980 41 S HN 0.659 nan 8.310 nan 0.000 0.433 42 G N 0.009 108.676 108.800 -0.223 0.000 2.609 42 G HA2 -0.297 3.664 3.960 0.002 0.000 0.235 42 G HA3 -0.297 3.664 3.960 0.002 0.000 0.235 42 G C 0.380 175.150 174.900 -0.218 0.000 1.177 42 G CA 0.479 45.456 45.100 -0.204 0.000 0.707 42 G HN 0.907 nan 8.290 nan 0.000 0.513 43 V N 2.612 122.365 119.914 -0.268 0.000 2.539 43 V HA 0.410 4.531 4.120 0.002 0.000 0.300 43 V C 0.826 176.803 176.094 -0.196 0.000 1.019 43 V CA 1.153 63.310 62.300 -0.237 0.000 1.160 43 V CB 0.468 32.142 31.823 -0.247 0.000 0.901 43 V HN 1.429 nan 8.190 nan 0.000 0.481 44 S N 2.798 118.370 115.700 -0.214 0.000 2.656 44 S HA 0.990 5.461 4.470 0.002 0.000 0.273 44 S C -0.359 174.095 174.600 -0.243 0.000 1.168 44 S CA -0.255 57.838 58.200 -0.177 0.000 0.817 44 S CB 2.235 65.365 63.200 -0.116 0.000 1.146 44 S HN 1.437 nan 8.310 nan 0.000 0.475 45 G N 0.267 108.978 108.800 -0.149 0.000 2.356 45 G HA2 0.525 4.486 3.960 0.002 0.000 0.294 45 G HA3 0.525 4.486 3.960 0.002 0.000 0.294 45 G C -1.650 173.267 174.900 0.028 0.000 1.423 45 G CA -1.017 44.006 45.100 -0.130 0.000 0.806 45 G HN 0.985 nan 8.290 nan 0.000 0.527 46 R N -0.620 119.900 120.500 0.035 0.000 2.543 46 R HA 0.511 4.852 4.340 0.002 0.000 0.277 46 R C 0.913 177.302 176.300 0.147 0.000 1.074 46 R CA 0.400 56.545 56.100 0.075 0.000 1.076 46 R CB 0.752 31.077 30.300 0.042 0.000 0.993 46 R HN 2.193 nan 8.270 nan 0.000 0.459 47 G N 1.569 110.448 108.800 0.130 0.000 2.323 47 G HA2 -0.309 3.652 3.960 0.002 0.000 0.292 47 G HA3 -0.309 3.652 3.960 0.002 0.000 0.292 47 G C -0.721 174.294 174.900 0.192 0.000 1.040 47 G CA 0.653 45.826 45.100 0.122 0.000 0.942 47 G HN 0.637 nan 8.290 nan 0.000 0.506 48 F N -0.853 119.110 119.950 0.022 0.000 3.610 48 F HA 0.818 5.346 4.527 0.002 0.000 0.325 48 F C 0.329 176.162 175.800 0.055 0.000 1.280 48 F CA 0.192 58.212 58.000 0.032 0.000 0.963 48 F CB 1.399 40.409 39.000 0.016 0.000 1.642 48 F HN 0.502 nan 8.300 nan 0.000 0.513 49 S N -0.082 115.877 115.700 0.432 0.000 2.565 49 S HA 0.323 4.794 4.470 0.002 0.000 0.274 49 S C -0.128 174.596 174.600 0.207 0.000 1.144 49 S CA -0.541 57.821 58.200 0.270 0.000 0.849 49 S CB 1.093 64.463 63.200 0.283 0.000 1.103 49 S HN 0.726 nan 8.310 nan 0.000 0.455 50 I N 2.114 122.635 120.570 -0.082 0.000 2.928 50 I HA 0.138 4.309 4.170 0.002 0.000 0.266 50 I C 0.305 176.142 176.117 -0.467 0.000 1.234 50 I CA 1.044 62.148 61.300 -0.328 0.000 1.483 50 I CB -0.101 37.590 38.000 -0.515 0.000 1.097 50 I HN 0.671 nan 8.210 nan 0.000 0.455 51 F N 0.211 120.129 119.950 -0.054 0.000 2.789 51 F HA 0.110 4.638 4.527 0.002 0.000 0.300 51 F C 2.299 178.113 175.800 0.023 0.000 1.132 51 F CA 0.163 58.020 58.000 -0.239 0.000 1.404 51 F CB -0.422 38.175 39.000 -0.672 0.000 1.114 51 F HN -0.040 nan 8.300 nan 0.000 0.584 52 S N -1.122 114.740 115.700 0.270 0.000 2.595 52 S HA -0.168 4.304 4.470 0.002 0.000 0.235 52 S C 1.795 176.601 174.600 0.344 0.000 0.974 52 S CA 0.529 58.909 58.200 0.299 0.000 0.942 52 S CB -0.820 62.555 63.200 0.291 0.000 0.766 52 S HN 0.565 nan 8.310 nan 0.000 0.536 53 H N 0.629 119.815 119.070 0.193 0.000 2.592 53 H HA 0.119 4.676 4.556 0.002 0.000 0.265 53 H C 0.306 175.737 175.328 0.172 0.000 0.955 53 H CA 0.152 56.288 56.048 0.146 0.000 1.175 53 H CB 0.174 29.979 29.762 0.072 0.000 1.433 53 H HN 0.357 nan 8.280 nan 0.000 0.537 54 H N 2.550 121.641 119.070 0.034 0.000 2.467 54 H HA 0.148 4.705 4.556 0.002 0.000 0.326 54 H C -1.697 173.703 175.328 0.121 0.000 1.094 54 H CA -1.948 54.123 56.048 0.039 0.000 1.253 54 H CB 2.269 32.146 29.762 0.192 0.000 1.439 54 H HN 0.161 nan 8.280 nan 0.000 0.479 55 P HA -0.179 nan 4.420 nan 0.000 0.215 55 P C 1.515 178.889 177.300 0.123 0.000 1.153 55 P CA 0.856 63.956 63.100 0.000 0.000 0.853 55 P CB 0.494 32.128 31.700 -0.111 0.000 0.788 56 V N -0.854 119.205 119.914 0.241 0.000 2.307 56 V HA -0.211 3.910 4.120 0.002 0.000 0.245 56 V C 2.569 178.694 176.094 0.051 0.000 1.045 56 V CA 1.807 64.193 62.300 0.142 0.000 1.024 56 V CB -1.524 30.373 31.823 0.124 0.000 0.651 56 V HN -0.091 nan 8.190 nan 0.000 0.449 57 F N 0.309 120.350 119.950 0.152 0.000 2.186 57 F HA -0.119 4.410 4.527 0.002 0.000 0.299 57 F C 2.580 178.426 175.800 0.076 0.000 1.090 57 F CA 1.685 59.689 58.000 0.006 0.000 1.307 57 F CB -0.504 38.429 39.000 -0.113 0.000 1.019 57 F HN 0.035 nan 8.300 nan 0.000 0.489 58 R N 1.042 121.708 120.500 0.277 0.000 2.120 58 R HA -0.161 4.180 4.340 0.002 0.000 0.234 58 R C 1.937 178.296 176.300 0.099 0.000 1.123 58 R CA 1.695 57.889 56.100 0.157 0.000 0.975 58 R CB -0.641 29.737 30.300 0.131 0.000 0.866 58 R HN 0.474 nan 8.270 nan 0.000 0.446 59 E N -0.809 119.449 120.200 0.097 0.000 2.021 59 E HA -0.119 4.233 4.350 0.002 0.000 0.189 59 E C 0.599 177.249 176.600 0.084 0.000 0.980 59 E CA 1.502 57.944 56.400 0.071 0.000 0.803 59 E CB 0.002 29.736 29.700 0.057 0.000 0.766 59 E HN 0.499 nan 8.360 nan 0.000 0.449 60 c N -0.745 117.906 118.600 0.084 0.000 2.742 60 c HA 0.636 5.207 4.570 0.002 0.000 0.283 60 c C 1.310 175.506 174.090 0.175 0.000 1.451 60 c CA -0.218 56.186 56.329 0.125 0.000 1.785 60 c CB -0.340 42.234 42.510 0.108 0.000 2.664 60 c HN 0.337 nan 8.230 nan 0.000 0.544 61 G N 1.002 109.924 108.800 0.202 0.000 3.518 61 G HA2 0.230 4.191 3.960 0.002 0.000 0.273 61 G HA3 0.230 4.191 3.960 0.002 0.000 0.273 61 G C 0.895 175.979 174.900 0.306 0.000 1.199 61 G CA -0.236 45.088 45.100 0.374 0.000 0.899 61 G HN 0.621 nan 8.290 nan 0.000 0.533 62 K N -0.196 120.304 120.400 0.168 0.000 2.417 62 K HA 0.194 4.515 4.320 0.002 0.000 0.196 62 K C -0.015 176.459 176.600 -0.209 0.000 1.023 62 K CA -0.019 56.255 56.287 -0.021 0.000 1.122 62 K CB 0.241 32.665 32.500 -0.126 0.000 0.850 62 K HN 0.377 nan 8.250 nan 0.000 0.521 63 Y N 1.909 122.238 120.300 0.049 0.000 2.811 63 Y HA 0.159 4.710 4.550 0.002 0.000 0.330 63 Y C -0.360 175.505 175.900 -0.057 0.000 1.081 63 Y CA -0.674 57.439 58.100 0.022 0.000 1.408 63 Y CB -0.184 38.296 38.460 0.033 0.000 1.235 63 Y HN -0.003 nan 8.280 nan 0.000 0.529 64 E N -0.629 119.552 120.200 -0.030 0.000 2.465 64 E HA -0.087 4.264 4.350 0.002 0.000 0.260 64 E C 0.673 177.244 176.600 -0.049 0.000 0.980 64 E CA -0.169 56.148 56.400 -0.138 0.000 0.927 64 E CB 0.819 30.488 29.700 -0.052 0.000 0.934 64 E HN 0.476 nan 8.360 nan 0.000 0.459 65 c N 3.157 121.708 118.600 -0.082 0.000 2.403 65 c HA -0.197 4.374 4.570 0.002 0.000 0.277 65 c C 2.335 176.450 174.090 0.042 0.000 1.248 65 c CA 1.138 57.465 56.329 -0.004 0.000 1.762 65 c CB -1.109 41.375 42.510 -0.042 0.000 2.014 65 c HN 0.807 nan 8.230 nan 0.000 0.486 66 R N 1.405 121.920 120.500 0.024 0.000 2.189 66 R HA -0.094 4.248 4.340 0.002 0.000 0.223 66 R C 1.646 177.978 176.300 0.054 0.000 1.092 66 R CA 1.912 58.038 56.100 0.043 0.000 0.989 66 R CB -1.023 29.301 30.300 0.041 0.000 0.876 66 R HN 0.692 nan 8.270 nan 0.000 0.457 67 T N -2.384 112.204 114.554 0.056 0.000 3.014 67 T HA 0.221 4.573 4.350 0.002 0.000 0.250 67 T C 0.768 175.537 174.700 0.116 0.000 1.060 67 T CA -0.379 61.760 62.100 0.065 0.000 1.040 67 T CB 0.202 69.091 68.868 0.034 0.000 0.971 67 T HN -0.036 nan 8.240 nan 0.000 0.497 68 V N 2.736 122.729 119.914 0.133 0.000 2.637 68 V HA 0.353 4.474 4.120 0.002 0.000 0.296 68 V C 0.432 176.554 176.094 0.046 0.000 1.046 68 V CA -0.245 62.180 62.300 0.207 0.000 1.066 68 V CB 0.523 32.515 31.823 0.281 0.000 0.968 68 V HN 0.420 nan 8.190 nan 0.000 0.483 69 R N 4.623 124.933 120.500 -0.316 0.000 2.778 69 R HA 0.349 4.691 4.340 0.002 0.000 0.277 69 R C -1.907 173.988 176.300 -0.677 0.000 0.977 69 R CA -1.841 53.880 56.100 -0.631 0.000 0.950 69 R CB 1.642 31.390 30.300 -0.920 0.000 1.165 69 R HN 0.354 nan 8.270 nan 0.000 0.474 70 P HA -0.224 nan 4.420 nan 0.000 0.215 70 P C 0.862 178.062 177.300 -0.166 0.000 1.153 70 P CA 1.271 63.850 63.100 -0.869 0.000 0.853 70 P CB 0.223 31.313 31.700 -1.016 0.000 0.788 71 E N -1.289 118.778 120.200 -0.222 0.000 2.409 71 E HA -0.212 4.139 4.350 0.002 0.000 0.198 71 E C 1.195 177.788 176.600 -0.013 0.000 1.024 71 E CA 1.147 57.492 56.400 -0.092 0.000 0.861 71 E CB -1.173 28.526 29.700 -0.001 0.000 0.788 71 E HN 0.397 nan 8.360 nan 0.000 0.521 72 H N 1.621 120.676 119.070 -0.025 0.000 2.521 72 H HA 0.034 4.591 4.556 0.002 0.000 0.286 72 H C 1.617 176.953 175.328 0.012 0.000 1.034 72 H CA 1.283 57.317 56.048 -0.024 0.000 1.278 72 H CB 0.030 29.796 29.762 0.006 0.000 1.386 72 H HN 0.343 nan 8.280 nan 0.000 0.567 73 S N 0.041 115.907 115.700 0.276 0.000 2.568 73 S HA 0.190 4.661 4.470 0.002 0.000 0.232 73 S C 0.746 175.539 174.600 0.320 0.000 0.975 73 S CA -0.653 57.818 58.200 0.452 0.000 0.949 73 S CB 0.790 64.307 63.200 0.529 0.000 0.829 73 S HN -0.023 nan 8.310 nan 0.000 0.479 74 R N 0.741 121.141 120.500 -0.166 0.000 2.594 74 R HA 0.259 4.601 4.340 0.002 0.000 0.272 74 R C 1.113 177.178 176.300 -0.391 0.000 1.074 74 R CA -0.114 55.637 56.100 -0.582 0.000 1.105 74 R CB -0.120 29.510 30.300 -1.118 0.000 1.008 74 R HN 0.286 nan 8.270 nan 0.000 0.472 75 c N 1.653 120.063 118.600 -0.316 0.000 2.403 75 c HA -0.175 4.396 4.570 0.002 0.000 0.277 75 c C 2.214 176.159 174.090 -0.242 0.000 1.248 75 c CA 0.749 56.974 56.329 -0.173 0.000 1.762 75 c CB -1.295 41.086 42.510 -0.214 0.000 2.014 75 c HN 0.890 nan 8.230 nan 0.000 0.486 76 Y N 1.130 121.247 120.300 -0.305 0.000 2.680 76 Y HA 0.044 4.595 4.550 0.002 0.000 0.303 76 Y C 1.437 177.282 175.900 -0.091 0.000 1.166 76 Y CA 0.761 58.652 58.100 -0.348 0.000 1.344 76 Y CB -1.676 36.306 38.460 -0.797 0.000 1.002 76 Y HN 0.417 nan 8.280 nan 0.000 0.537 77 N N -0.869 117.733 118.700 -0.163 0.000 2.230 77 N HA 0.205 4.947 4.740 0.002 0.000 0.202 77 N C -1.236 174.038 175.510 -0.393 0.000 1.119 77 N CA -0.272 52.720 53.050 -0.096 0.000 0.851 77 N CB 0.204 38.532 38.487 -0.264 0.000 0.990 77 N HN 0.115 nan 8.380 nan 0.000 0.497 78 F N 0.756 120.469 119.950 -0.394 0.000 2.563 78 F HA 0.446 4.974 4.527 0.002 0.000 0.316 78 F C -2.099 173.034 175.800 -1.112 0.000 1.076 78 F CA -2.614 55.041 58.000 -0.575 0.000 0.921 78 F CB 1.542 40.363 39.000 -0.297 0.000 1.209 78 F HN -0.198 nan 8.300 nan 0.000 0.462 79 P HA 0.021 nan 4.420 nan 0.000 0.266 79 P C -2.098 175.014 177.300 -0.313 0.000 1.195 79 P CA -0.834 61.770 63.100 -0.826 0.000 0.768 79 P CB 0.180 31.717 31.700 -0.271 0.000 0.838 80 P HA 0.118 nan 4.420 nan 0.000 0.253 80 P C -0.328 177.045 177.300 0.122 0.000 1.508 80 P CA -0.531 62.569 63.100 -0.000 0.000 0.883 80 P CB -0.653 31.083 31.700 0.060 0.000 1.519 81 F N -1.438 118.539 119.950 0.046 0.000 3.004 81 F HA -0.199 4.329 4.527 0.002 0.000 0.264 81 F C 0.170 175.985 175.800 0.024 0.000 0.979 81 F CA 0.765 58.785 58.000 0.034 0.000 0.896 81 F CB -2.864 36.162 39.000 0.042 0.000 0.813 81 F HN -0.008 nan 8.300 nan 0.000 0.804 82 T N -1.749 112.845 114.554 0.067 0.000 2.888 82 T HA 0.556 4.907 4.350 0.002 0.000 0.284 82 T C -0.157 174.474 174.700 -0.115 0.000 1.017 82 T CA -0.770 61.369 62.100 0.065 0.000 1.022 82 T CB 1.319 70.233 68.868 0.077 0.000 1.013 82 T HN 0.131 nan 8.240 nan 0.000 0.465 83 H N 0.298 119.329 119.070 -0.066 0.000 2.505 83 H HA 0.489 5.046 4.556 0.002 0.000 0.355 83 H C -0.369 174.920 175.328 -0.065 0.000 1.179 83 H CA -0.304 55.664 56.048 -0.133 0.000 1.343 83 H CB 0.344 30.047 29.762 -0.099 0.000 1.501 83 H HN 0.363 nan 8.280 nan 0.000 0.569 84 F N 0.710 120.760 119.950 0.168 0.000 2.377 84 F HA 0.173 4.701 4.527 0.002 0.000 0.328 84 F C 1.505 177.353 175.800 0.080 0.000 1.094 84 F CA -1.054 57.003 58.000 0.096 0.000 1.093 84 F CB 1.160 40.203 39.000 0.073 0.000 1.214 84 F HN 0.535 nan 8.300 nan 0.000 0.518 85 K N 0.583 121.138 120.400 0.258 0.000 2.021 85 K HA 0.055 4.377 4.320 0.002 0.000 0.205 85 K C -0.071 176.601 176.600 0.120 0.000 1.047 85 K CA 1.281 57.649 56.287 0.135 0.000 0.943 85 K CB -0.072 32.474 32.500 0.075 0.000 0.725 85 K HN 0.380 nan 8.250 nan 0.000 0.439 86 S N 0.565 116.325 115.700 0.100 0.000 2.707 86 S HA 0.258 4.729 4.470 0.002 0.000 0.303 86 S C -1.665 172.964 174.600 0.049 0.000 1.132 86 S CA -0.806 57.437 58.200 0.071 0.000 1.046 86 S CB 1.392 64.614 63.200 0.038 0.000 1.004 86 S HN 0.363 nan 8.310 nan 0.000 0.483 87 E N 2.217 122.475 120.200 0.097 0.000 2.171 87 E HA 0.410 4.762 4.350 0.002 0.000 0.271 87 E C -0.466 176.169 176.600 0.057 0.000 0.916 87 E CA -0.659 55.786 56.400 0.074 0.000 0.774 87 E CB 0.820 30.662 29.700 0.236 0.000 1.128 87 E HN 0.615 nan 8.360 nan 0.000 0.403 88 c N 4.381 122.993 118.600 0.021 0.000 2.705 88 c HA 0.200 4.771 4.570 0.002 0.000 0.365 88 c C -1.971 172.148 174.090 0.048 0.000 1.353 88 c CA -0.940 55.415 56.329 0.043 0.000 2.339 88 c CB -0.627 41.904 42.510 0.035 0.000 2.576 88 c HN 0.675 nan 8.230 nan 0.000 0.716 89 P HA 0.252 nan 4.420 nan 0.000 0.268 89 P C -0.835 176.439 177.300 -0.043 0.000 1.205 89 P CA 0.205 63.306 63.100 0.002 0.000 0.771 89 P CB 0.368 32.054 31.700 -0.023 0.000 0.858 90 V N 2.634 122.540 119.914 -0.013 0.000 2.769 90 V HA 0.394 4.515 4.120 0.002 0.000 0.312 90 V C -0.014 176.072 176.094 -0.013 0.000 1.058 90 V CA -0.268 62.040 62.300 0.013 0.000 0.952 90 V CB 2.143 34.025 31.823 0.100 0.000 1.019 90 V HN 0.423 nan 8.190 nan 0.000 0.445 91 S N 1.872 117.567 115.700 -0.009 0.000 2.530 91 S HA 0.496 4.967 4.470 0.002 0.000 0.322 91 S C -0.242 174.377 174.600 0.032 0.000 1.085 91 S CA -0.414 57.777 58.200 -0.016 0.000 1.096 91 S CB 1.362 64.525 63.200 -0.060 0.000 0.988 91 S HN 0.788 nan 8.310 nan 0.000 0.466 92 T N 5.294 119.886 114.554 0.063 0.000 2.758 92 T HA 0.500 4.851 4.350 0.002 0.000 0.285 92 T C -0.262 174.507 174.700 0.114 0.000 0.981 92 T CA -0.804 61.336 62.100 0.065 0.000 0.965 92 T CB 0.441 69.400 68.868 0.152 0.000 0.927 92 T HN 0.279 nan 8.240 nan 0.000 0.448 93 R N 2.306 122.821 120.500 0.026 0.000 2.621 93 R HA 0.425 4.766 4.340 0.002 0.000 0.292 93 R C -0.727 175.347 176.300 -0.377 0.000 0.969 93 R CA -0.984 55.058 56.100 -0.097 0.000 0.887 93 R CB 1.710 31.929 30.300 -0.136 0.000 1.180 93 R HN 0.575 nan 8.270 nan 0.000 0.450 94 D N 0.568 120.437 120.400 -0.886 0.000 2.362 94 D HA 0.163 4.805 4.640 0.002 0.000 0.242 94 D C -0.753 175.099 176.300 -0.747 0.000 1.132 94 D CA 0.062 53.146 54.000 -1.526 0.000 0.907 94 D CB 0.916 40.745 40.800 -1.617 0.000 1.195 94 D HN 0.428 nan 8.370 nan 0.000 0.429 95 c N 3.195 121.406 118.600 -0.648 0.000 2.642 95 c HA 0.506 5.077 4.570 0.002 0.000 0.344 95 c C -0.976 172.910 174.090 -0.340 0.000 1.110 95 c CA -0.562 55.529 56.329 -0.396 0.000 1.298 95 c CB 0.678 43.008 42.510 -0.301 0.000 1.827 95 c HN 0.732 nan 8.230 nan 0.000 0.467 96 E N 6.391 126.416 120.200 -0.291 0.000 3.108 96 E HA 0.345 4.696 4.350 0.002 0.000 0.228 96 E C -2.353 174.096 176.600 -0.252 0.000 1.176 96 E CA -1.413 54.840 56.400 -0.245 0.000 0.881 96 E CB 1.155 30.726 29.700 -0.214 0.000 1.354 96 E HN 0.691 nan 8.360 nan 0.000 0.400 97 P HA -0.032 nan 4.420 nan 0.000 0.271 97 P C 0.717 177.822 177.300 -0.325 0.000 1.216 97 P CA -0.034 62.850 63.100 -0.360 0.000 0.776 97 P CB 1.692 33.142 31.700 -0.418 0.000 0.881 98 V N -0.059 119.638 119.914 -0.361 0.000 3.661 98 V HA 0.339 4.460 4.120 0.002 0.000 0.271 98 V C 0.299 176.309 176.094 -0.140 0.000 1.315 98 V CA 0.354 62.534 62.300 -0.199 0.000 1.072 98 V CB -1.106 30.663 31.823 -0.091 0.000 0.830 98 V HN 0.518 nan 8.190 nan 0.000 0.443 99 F N -1.444 118.347 119.950 -0.264 0.000 2.713 99 F HA 0.983 5.512 4.527 0.002 0.000 0.311 99 F C -0.421 175.107 175.800 -0.452 0.000 1.141 99 F CA -0.807 56.928 58.000 -0.442 0.000 0.939 99 F CB 0.892 39.574 39.000 -0.529 0.000 1.325 99 F HN 0.211 nan 8.300 nan 0.000 0.453 100 G N -0.189 108.504 108.800 -0.179 0.000 2.559 100 G HA2 0.502 4.463 3.960 0.002 0.000 0.291 100 G HA3 0.502 4.463 3.960 0.002 0.000 0.291 100 G C -2.839 172.052 174.900 -0.014 0.000 1.424 100 G CA -0.957 44.111 45.100 -0.054 0.000 0.786 100 G HN 0.701 nan 8.290 nan 0.000 0.485 101 Y N 1.272 121.797 120.300 0.375 0.000 2.331 101 Y HA 0.493 5.045 4.550 0.002 0.000 0.338 101 Y C 1.455 177.446 175.900 0.152 0.000 0.992 101 Y CA -0.248 58.004 58.100 0.252 0.000 1.121 101 Y CB 1.746 40.314 38.460 0.181 0.000 1.184 101 Y HN 0.724 nan 8.280 nan 0.000 0.469 102 T N -1.671 112.855 114.554 -0.046 0.000 2.748 102 T HA 0.037 4.388 4.350 0.002 0.000 0.304 102 T C 1.352 175.947 174.700 -0.175 0.000 1.041 102 T CA -0.642 61.180 62.100 -0.464 0.000 1.033 102 T CB 0.624 69.251 68.868 -0.403 0.000 0.995 102 T HN 0.438 nan 8.240 nan 0.000 0.536 103 V N 1.203 120.981 119.914 -0.227 0.000 2.688 103 V HA -0.101 4.020 4.120 0.002 0.000 0.256 103 V C 2.671 178.732 176.094 -0.055 0.000 1.084 103 V CA 2.104 64.342 62.300 -0.103 0.000 1.103 103 V CB -1.458 30.298 31.823 -0.111 0.000 0.688 103 V HN 1.067 nan 8.190 nan 0.000 0.480 104 A N -0.796 121.987 122.820 -0.062 0.000 2.337 104 A HA 0.465 4.786 4.320 0.002 0.000 0.227 104 A C 1.902 179.501 177.584 0.026 0.000 1.259 104 A CA 0.797 52.821 52.037 -0.022 0.000 0.870 104 A CB -0.429 18.552 19.000 -0.032 0.000 0.927 104 A HN 1.097 nan 8.150 nan 0.000 0.497 105 G N -0.445 108.396 108.800 0.067 0.000 2.162 105 G HA2 -0.262 3.699 3.960 0.002 0.000 0.260 105 G HA3 -0.262 3.699 3.960 0.002 0.000 0.260 105 G C -0.068 175.018 174.900 0.311 0.000 0.976 105 G CA 0.488 45.684 45.100 0.161 0.000 0.655 105 G HN 0.651 nan 8.290 nan 0.000 0.533 106 E N -0.653 119.670 120.200 0.206 0.000 2.343 106 E HA 0.520 4.871 4.350 0.002 0.000 0.269 106 E C -0.086 176.611 176.600 0.161 0.000 1.047 106 E CA -0.915 55.607 56.400 0.203 0.000 0.874 106 E CB 0.990 30.739 29.700 0.082 0.000 1.033 106 E HN 0.253 nan 8.360 nan 0.000 0.409 107 F N 2.749 122.662 119.950 -0.061 0.000 2.443 107 F HA 0.260 4.788 4.527 0.002 0.000 0.353 107 F C -0.147 175.579 175.800 -0.125 0.000 1.101 107 F CA -0.104 57.675 58.000 -0.369 0.000 1.226 107 F CB 0.509 39.332 39.000 -0.295 0.000 1.140 107 F HN 0.203 nan 8.300 nan 0.000 0.557 108 R N 4.479 124.605 120.500 -0.624 0.000 2.626 108 R HA 0.385 4.726 4.340 0.002 0.000 0.274 108 R C -1.696 174.347 176.300 -0.428 0.000 1.031 108 R CA -0.974 54.960 56.100 -0.277 0.000 0.898 108 R CB 1.715 32.062 30.300 0.079 0.000 1.222 108 R HN 0.494 nan 8.270 nan 0.000 0.455 109 V N 4.544 124.357 119.914 -0.169 0.000 2.455 109 V HA 0.317 4.438 4.120 0.002 0.000 0.273 109 V C 0.855 176.943 176.094 -0.009 0.000 1.045 109 V CA -0.299 61.962 62.300 -0.065 0.000 0.976 109 V CB 0.804 32.689 31.823 0.104 0.000 0.993 109 V HN 0.503 nan 8.190 nan 0.000 0.475 110 I N 5.210 125.726 120.570 -0.091 0.000 2.342 110 I HA 0.203 4.375 4.170 0.002 0.000 0.291 110 I C 0.149 176.261 176.117 -0.007 0.000 1.010 110 I CA -0.498 60.738 61.300 -0.107 0.000 1.308 110 I CB 1.562 39.371 38.000 -0.319 0.000 1.400 110 I HN 0.298 nan 8.210 nan 0.000 0.488 111 V N 7.420 127.392 119.914 0.097 0.000 2.509 111 V HA -0.026 4.095 4.120 0.002 0.000 0.297 111 V C 0.184 176.351 176.094 0.121 0.000 1.014 111 V CA 0.181 62.587 62.300 0.177 0.000 1.127 111 V CB 0.007 32.019 31.823 0.314 0.000 0.925 111 V HN 0.645 nan 8.190 nan 0.000 0.480 112 Q N 3.927 123.775 119.800 0.080 0.000 2.350 112 Q HA 0.603 4.944 4.340 0.002 0.000 0.255 112 Q C -0.524 175.505 176.000 0.049 0.000 0.951 112 Q CA -0.238 55.576 55.803 0.019 0.000 0.751 112 Q CB 2.074 30.787 28.738 -0.042 0.000 1.296 112 Q HN 0.808 nan 8.270 nan 0.000 0.453 113 A N 4.011 126.879 122.820 0.080 0.000 3.216 113 A HA 0.518 4.839 4.320 0.002 0.000 0.321 113 A C -1.996 175.629 177.584 0.068 0.000 1.042 113 A CA -1.192 50.894 52.037 0.081 0.000 0.838 113 A CB 0.701 19.774 19.000 0.121 0.000 1.136 113 A HN 0.270 nan 8.150 nan 0.000 0.483 114 P HA -0.215 nan 4.420 nan 0.000 0.216 114 P C 1.511 178.837 177.300 0.044 0.000 1.157 114 P CA 1.404 64.517 63.100 0.022 0.000 0.880 114 P CB 0.129 31.831 31.700 0.003 0.000 0.791 115 R N -0.927 119.600 120.500 0.045 0.000 2.189 115 R HA 0.047 4.389 4.340 0.002 0.000 0.223 115 R C 1.806 178.149 176.300 0.072 0.000 1.092 115 R CA 1.258 57.387 56.100 0.049 0.000 0.989 115 R CB -0.522 29.801 30.300 0.038 0.000 0.876 115 R HN 0.166 nan 8.270 nan 0.000 0.457 116 A N -0.269 122.611 122.820 0.100 0.000 2.390 116 A HA 0.340 4.661 4.320 0.002 0.000 0.232 116 A C 1.142 178.858 177.584 0.220 0.000 1.233 116 A CA 0.433 52.556 52.037 0.144 0.000 0.907 116 A CB 0.453 19.543 19.000 0.151 0.000 0.967 116 A HN 0.346 nan 8.150 nan 0.000 0.512 117 G N -1.517 107.391 108.800 0.180 0.000 2.132 117 G HA2 -0.235 3.726 3.960 0.002 0.000 0.228 117 G HA3 -0.235 3.726 3.960 0.002 0.000 0.228 117 G C -0.205 174.868 174.900 0.288 0.000 1.000 117 G CA 0.303 45.535 45.100 0.220 0.000 0.693 117 G HN 0.857 nan 8.290 nan 0.000 0.515 118 F N 1.599 121.541 119.950 -0.013 0.000 2.577 118 F HA 0.714 5.242 4.527 0.002 0.000 0.344 118 F C 0.103 175.863 175.800 -0.068 0.000 1.145 118 F CA -1.123 56.799 58.000 -0.130 0.000 0.996 118 F CB 1.032 39.761 39.000 -0.452 0.000 1.248 118 F HN 0.101 nan 8.300 nan 0.000 0.447 119 R N 4.635 124.827 120.500 -0.513 0.000 2.621 119 R HA 0.461 4.802 4.340 0.002 0.000 0.292 119 R C -1.239 174.755 176.300 -0.510 0.000 0.969 119 R CA -1.049 54.824 56.100 -0.378 0.000 0.887 119 R CB 2.681 32.870 30.300 -0.185 0.000 1.180 119 R HN 0.599 nan 8.270 nan 0.000 0.450 120 Q N 1.629 121.207 119.800 -0.371 0.000 2.322 120 Q HA 0.452 4.793 4.340 0.002 0.000 0.265 120 Q C -1.062 174.845 176.000 -0.155 0.000 0.985 120 Q CA -0.593 55.055 55.803 -0.259 0.000 0.849 120 Q CB 2.400 31.015 28.738 -0.205 0.000 1.274 120 Q HN 0.508 nan 8.270 nan 0.000 0.449 121 c N 2.223 120.788 118.600 -0.058 0.000 2.498 121 c HA 0.725 5.296 4.570 0.002 0.000 0.316 121 c C -0.498 173.641 174.090 0.082 0.000 1.209 121 c CA -0.552 55.749 56.329 -0.048 0.000 1.518 121 c CB 1.403 43.907 42.510 -0.009 0.000 2.147 121 c HN 0.618 nan 8.230 nan 0.000 0.483 122 V N 2.785 122.691 119.914 -0.014 0.000 2.498 122 V HA 0.243 4.365 4.120 0.002 0.000 0.283 122 V C -0.970 175.145 176.094 0.035 0.000 1.015 122 V CA -0.581 61.766 62.300 0.078 0.000 0.867 122 V CB 0.579 32.356 31.823 -0.076 0.000 1.025 122 V HN 0.923 nan 8.190 nan 0.000 0.441 123 W N 3.514 124.795 121.300 -0.031 0.000 2.264 123 W HA 0.365 5.026 4.660 0.002 0.000 0.331 123 W C 0.694 177.053 176.519 -0.267 0.000 1.364 123 W CA 0.120 57.368 57.345 -0.162 0.000 1.253 123 W CB 0.403 29.752 29.460 -0.185 0.000 1.215 123 W HN 0.419 nan 8.180 nan 0.000 0.561 124 Q N 2.951 122.664 119.800 -0.144 0.000 2.256 124 Q HA 0.203 4.545 4.340 0.002 0.000 0.254 124 Q C -0.913 174.919 176.000 -0.280 0.000 0.916 124 Q CA -0.576 55.141 55.803 -0.143 0.000 0.932 124 Q CB 1.191 29.868 28.738 -0.103 0.000 1.207 124 Q HN 0.473 nan 8.270 nan 0.000 0.426 125 H N 0.646 119.758 119.070 0.070 0.000 2.725 125 H HA 0.348 4.905 4.556 0.002 0.000 0.283 125 H C -0.509 174.837 175.328 0.030 0.000 1.110 125 H CA -0.382 55.703 56.048 0.061 0.000 1.289 125 H CB 0.860 30.661 29.762 0.066 0.000 1.400 125 H HN 0.185 nan 8.280 nan 0.000 0.493 126 K N 1.237 121.685 120.400 0.080 0.000 2.123 126 K HA 0.400 4.721 4.320 0.002 0.000 0.248 126 K C -0.395 176.213 176.600 0.013 0.000 0.969 126 K CA -0.842 55.466 56.287 0.035 0.000 0.882 126 K CB 1.601 34.100 32.500 -0.001 0.000 1.080 126 K HN 0.477 nan 8.250 nan 0.000 0.441 127 c N 2.685 121.285 118.600 0.000 0.000 2.638 127 c HA 0.049 4.620 4.570 0.002 0.000 0.410 127 c C 2.117 176.150 174.090 -0.095 0.000 1.404 127 c CA -0.080 56.234 56.329 -0.025 0.000 1.651 127 c CB -0.807 41.703 42.510 -0.000 0.000 2.495 127 c HN 0.918 nan 8.230 nan 0.000 0.606 128 R N 1.734 122.105 120.500 -0.216 0.000 2.073 128 R HA -0.076 4.265 4.340 0.002 0.000 0.234 128 R C -0.306 175.676 176.300 -0.530 0.000 1.134 128 R CA 1.537 57.352 56.100 -0.476 0.000 0.952 128 R CB 0.072 29.914 30.300 -0.763 0.000 0.850 128 R HN 0.660 nan 8.270 nan 0.000 0.433 129 F N 0.111 120.075 119.950 0.024 0.000 2.430 129 F HA 0.425 4.953 4.527 0.002 0.000 0.362 129 F C 0.568 176.376 175.800 0.013 0.000 1.103 129 F CA -1.119 56.891 58.000 0.016 0.000 1.045 129 F CB 1.305 40.314 39.000 0.015 0.000 1.276 129 F HN -0.011 nan 8.300 nan 0.000 0.444 130 G N 0.442 109.327 108.800 0.141 0.000 2.537 130 G HA2 0.394 4.356 3.960 0.002 0.000 0.273 130 G HA3 0.394 4.356 3.960 0.002 0.000 0.273 130 G C 0.636 175.582 174.900 0.076 0.000 1.189 130 G CA -0.135 45.013 45.100 0.081 0.000 0.881 130 G HN 0.682 nan 8.290 nan 0.000 0.535 131 S N -0.923 114.806 115.700 0.048 0.000 2.632 131 S HA -0.286 4.185 4.470 0.002 0.000 0.259 131 S C 1.171 175.795 174.600 0.039 0.000 1.315 131 S CA 1.623 59.845 58.200 0.036 0.000 1.535 131 S CB -1.581 61.636 63.200 0.028 0.000 1.985 131 S HN 1.142 nan 8.310 nan 0.000 0.699 132 N N 1.594 120.328 118.700 0.056 0.000 2.381 132 N HA 0.158 4.900 4.740 0.002 0.000 0.241 132 N C -0.101 175.432 175.510 0.038 0.000 1.279 132 N CA 0.285 53.360 53.050 0.043 0.000 0.896 132 N CB 0.494 39.010 38.487 0.048 0.000 1.118 132 N HN 0.228 nan 8.380 nan 0.000 0.438 133 S N -0.767 114.946 115.700 0.022 0.000 2.560 133 S HA 0.129 4.600 4.470 0.002 0.000 0.284 133 S C 1.256 175.876 174.600 0.033 0.000 1.327 133 S CA -0.379 57.833 58.200 0.021 0.000 1.055 133 S CB -0.266 62.936 63.200 0.003 0.000 0.868 133 S HN 0.740 nan 8.310 nan 0.000 0.506 134 c N 3.052 121.675 118.600 0.038 0.000 2.638 134 c HA 0.626 5.198 4.570 0.002 0.000 0.470 134 c C 1.547 175.669 174.090 0.054 0.000 1.382 134 c CA 0.320 56.677 56.329 0.046 0.000 2.604 134 c CB -1.041 41.493 42.510 0.039 0.000 2.937 134 c HN 0.777 nan 8.230 nan 0.000 0.556 135 G N -1.026 107.812 108.800 0.063 0.000 2.882 135 G HA2 0.364 4.325 3.960 0.002 0.000 0.164 135 G HA3 0.364 4.325 3.960 0.002 0.000 0.164 135 G C 0.383 175.366 174.900 0.139 0.000 1.429 135 G CA 0.249 45.407 45.100 0.097 0.000 1.059 135 G HN 0.322 nan 8.290 nan 0.000 0.581 136 Y N 1.416 121.730 120.300 0.024 0.000 2.243 136 Y HA -0.024 4.527 4.550 0.002 0.000 0.293 136 Y C 2.237 178.156 175.900 0.030 0.000 1.124 136 Y CA 2.199 60.315 58.100 0.026 0.000 1.159 136 Y CB 0.436 38.912 38.460 0.028 0.000 1.008 136 Y HN 0.520 nan 8.280 nan 0.000 0.527 137 N N -1.130 117.687 118.700 0.194 0.000 2.082 137 N HA 0.150 4.891 4.740 0.002 0.000 0.228 137 N C 0.602 176.176 175.510 0.106 0.000 1.341 137 N CA 0.553 53.671 53.050 0.113 0.000 0.873 137 N CB -0.355 38.239 38.487 0.178 0.000 1.137 137 N HN 0.197 nan 8.380 nan 0.000 0.505 138 G N 0.880 109.743 108.800 0.105 0.000 2.634 138 G HA2 0.314 4.276 3.960 0.002 0.000 0.255 138 G HA3 0.314 4.276 3.960 0.002 0.000 0.255 138 G C -0.414 174.518 174.900 0.053 0.000 1.205 138 G CA -0.413 44.737 45.100 0.082 0.000 0.884 138 G HN 0.361 nan 8.290 nan 0.000 0.549 139 R N -0.067 120.459 120.500 0.043 0.000 2.515 139 R HA 0.207 4.548 4.340 0.002 0.000 0.291 139 R C -1.130 175.178 176.300 0.014 0.000 1.046 139 R CA -0.565 55.552 56.100 0.029 0.000 0.914 139 R CB 0.665 30.983 30.300 0.030 0.000 1.191 139 R HN 0.483 nan 8.270 nan 0.000 0.435 140 c N 3.911 122.521 118.600 0.016 0.000 2.601 140 c HA 0.192 4.763 4.570 0.002 0.000 0.405 140 c C 0.407 174.492 174.090 -0.007 0.000 1.441 140 c CA 0.316 56.647 56.329 0.003 0.000 1.555 140 c CB -1.067 41.463 42.510 0.033 0.000 2.450 140 c HN 0.595 nan 8.230 nan 0.000 0.614 141 T N 3.289 117.818 114.554 -0.041 0.000 2.829 141 T HA 0.328 4.679 4.350 0.002 0.000 0.280 141 T C -0.405 174.271 174.700 -0.040 0.000 0.999 141 T CA -0.463 61.616 62.100 -0.034 0.000 0.983 141 T CB 1.504 70.350 68.868 -0.038 0.000 0.968 141 T HN 0.610 nan 8.240 nan 0.000 0.446 142 Q N 2.545 122.337 119.800 -0.014 0.000 2.286 142 Q HA 0.200 4.541 4.340 0.002 0.000 0.267 142 Q C -0.373 175.626 176.000 -0.002 0.000 1.028 142 Q CA -0.005 55.797 55.803 -0.002 0.000 0.901 142 Q CB 0.636 29.377 28.738 0.005 0.000 1.183 142 Q HN 0.578 nan 8.270 nan 0.000 0.392 143 Q N 3.602 123.412 119.800 0.017 0.000 2.274 143 Q HA 0.371 4.713 4.340 0.002 0.000 0.256 143 Q C -1.089 174.915 176.000 0.007 0.000 0.927 143 Q CA -0.072 55.753 55.803 0.037 0.000 0.939 143 Q CB 0.750 29.577 28.738 0.150 0.000 1.201 143 Q HN 0.657 nan 8.270 nan 0.000 0.426 144 R N 1.876 122.356 120.500 -0.034 0.000 2.828 144 R HA 0.769 5.110 4.340 0.002 0.000 0.264 144 R C -0.785 175.406 176.300 -0.181 0.000 1.022 144 R CA -0.758 55.286 56.100 -0.092 0.000 1.021 144 R CB 2.096 32.355 30.300 -0.067 0.000 1.163 144 R HN 0.679 nan 8.270 nan 0.000 0.494 145 S N -0.297 115.209 115.700 -0.323 0.000 2.806 145 S HA 0.601 5.072 4.470 0.002 0.000 0.306 145 S C -1.461 172.883 174.600 -0.428 0.000 1.167 145 S CA -0.649 57.242 58.200 -0.515 0.000 0.847 145 S CB 1.802 64.305 63.200 -1.163 0.000 1.216 145 S HN 0.193 nan 8.310 nan 0.000 0.532 146 V N 1.709 121.396 119.914 -0.379 0.000 2.495 146 V HA 0.759 4.880 4.120 0.002 0.000 0.298 146 V C -0.483 175.590 176.094 -0.036 0.000 1.031 146 V CA -0.526 61.680 62.300 -0.156 0.000 0.871 146 V CB 1.361 33.144 31.823 -0.067 0.000 0.988 146 V HN 0.619 nan 8.190 nan 0.000 0.432 147 V N 6.343 126.271 119.914 0.023 0.000 2.823 147 V HA 0.649 4.770 4.120 0.002 0.000 0.312 147 V C -0.525 175.633 176.094 0.107 0.000 1.072 147 V CA -0.722 61.631 62.300 0.089 0.000 0.937 147 V CB 2.296 34.073 31.823 -0.077 0.000 1.013 147 V HN 0.905 nan 8.190 nan 0.000 0.430 148 R N 5.861 126.437 120.500 0.127 0.000 2.393 148 R HA 0.719 5.060 4.340 0.002 0.000 0.310 148 R C -1.351 175.054 176.300 0.175 0.000 0.968 148 R CA -0.549 55.645 56.100 0.158 0.000 0.867 148 R CB 1.639 32.016 30.300 0.128 0.000 1.124 148 R HN 0.591 nan 8.270 nan 0.000 0.450 149 L N 1.745 123.105 121.223 0.229 0.000 2.354 149 L HA 0.481 4.822 4.340 0.002 0.000 0.264 149 L C -0.248 176.709 176.870 0.143 0.000 1.008 149 L CA -1.434 53.498 54.840 0.154 0.000 0.819 149 L CB 2.289 44.357 42.059 0.015 0.000 1.339 149 L HN 0.240 nan 8.230 nan 0.000 0.420 150 V N 0.919 120.885 119.914 0.088 0.000 2.521 150 V HA 0.222 4.343 4.120 0.002 0.000 0.286 150 V C 0.599 176.745 176.094 0.086 0.000 1.034 150 V CA -0.002 62.286 62.300 -0.020 0.000 1.045 150 V CB 0.763 32.423 31.823 -0.272 0.000 0.974 150 V HN 0.931 nan 8.190 nan 0.000 0.480 151 T N 2.430 117.060 114.554 0.126 0.000 2.940 151 T HA 0.609 4.960 4.350 0.002 0.000 0.288 151 T C -1.017 173.832 174.700 0.248 0.000 1.045 151 T CA -0.721 61.486 62.100 0.178 0.000 1.018 151 T CB 1.686 70.659 68.868 0.175 0.000 1.151 151 T HN 0.421 nan 8.240 nan 0.000 0.529 152 Y N 1.960 122.310 120.300 0.084 0.000 2.345 152 Y HA 0.504 5.055 4.550 0.003 0.000 0.331 152 Y C -0.197 175.692 175.900 -0.018 0.000 0.959 152 Y CA -1.222 56.881 58.100 0.004 0.000 1.204 152 Y CB 1.045 39.500 38.460 -0.009 0.000 1.135 152 Y HN 0.852 nan 8.280 nan 0.000 0.477 153 N N 5.628 124.040 118.700 -0.480 0.000 2.411 153 N HA 0.118 4.859 4.740 0.002 0.000 0.259 153 N C 0.503 175.750 175.510 -0.439 0.000 1.103 153 N CA 0.155 53.008 53.050 -0.329 0.000 0.954 153 N CB 0.715 39.050 38.487 -0.254 0.000 1.085 153 N HN 0.875 nan 8.380 nan 0.000 0.485 154 L N 2.309 123.453 121.223 -0.132 0.000 1.989 154 L HA -0.142 4.200 4.340 0.002 0.000 0.211 154 L C 2.197 179.028 176.870 -0.066 0.000 1.071 154 L CA 1.330 56.160 54.840 -0.016 0.000 0.749 154 L CB -0.587 41.516 42.059 0.072 0.000 0.890 154 L HN 0.687 nan 8.230 nan 0.000 0.431 155 E N 0.826 120.986 120.200 -0.067 0.000 2.026 155 E HA -0.248 4.103 4.350 0.002 0.000 0.206 155 E C 1.422 177.974 176.600 -0.081 0.000 1.028 155 E CA 1.562 57.928 56.400 -0.057 0.000 0.845 155 E CB 0.123 29.794 29.700 -0.048 0.000 0.772 155 E HN 0.233 nan 8.360 nan 0.000 0.462 156 K N 1.649 121.973 120.400 -0.125 0.000 2.504 156 K HA -0.018 4.304 4.320 0.002 0.000 0.199 156 K C -0.514 175.968 176.600 -0.197 0.000 1.028 156 K CA 0.647 56.857 56.287 -0.127 0.000 1.164 156 K CB -0.199 32.235 32.500 -0.111 0.000 0.877 156 K HN 0.405 nan 8.250 nan 0.000 0.508 157 D N 0.337 120.576 120.400 -0.268 0.000 2.956 157 D HA -0.190 4.451 4.640 0.002 0.000 0.206 157 D C 0.213 176.218 176.300 -0.493 0.000 1.269 157 D CA 1.201 54.973 54.000 -0.381 0.000 0.694 157 D CB -1.306 39.508 40.800 0.023 0.000 0.910 157 D HN 0.338 nan 8.370 nan 0.000 0.389 158 G N -1.056 107.235 108.800 -0.848 0.000 2.749 158 G HA2 0.589 4.550 3.960 0.002 0.000 0.300 158 G HA3 0.589 4.550 3.960 0.002 0.000 0.300 158 G C -1.299 173.173 174.900 -0.714 0.000 1.352 158 G CA -1.241 43.483 45.100 -0.628 0.000 0.789 158 G HN 0.069 nan 8.290 nan 0.000 0.509 159 F N -0.140 119.790 119.950 -0.032 0.000 2.399 159 F HA 0.790 5.318 4.527 0.002 0.000 0.334 159 F C 0.409 176.171 175.800 -0.063 0.000 1.097 159 F CA -0.690 57.279 58.000 -0.052 0.000 1.076 159 F CB 1.831 40.773 39.000 -0.098 0.000 1.162 159 F HN 0.048 nan 8.300 nan 0.000 0.495 160 L N 2.162 123.455 121.223 0.116 0.000 2.482 160 L HA 0.377 4.718 4.340 0.002 0.000 0.263 160 L C -1.218 175.675 176.870 0.038 0.000 0.957 160 L CA -0.707 54.161 54.840 0.048 0.000 0.836 160 L CB 2.260 44.325 42.059 0.009 0.000 1.324 160 L HN 0.631 nan 8.230 nan 0.000 0.406 161 c N 2.002 120.615 118.600 0.022 0.000 2.593 161 c HA 0.440 5.011 4.570 0.002 0.000 0.409 161 c C 0.241 174.351 174.090 0.033 0.000 1.304 161 c CA -0.424 55.926 56.329 0.035 0.000 2.007 161 c CB 0.148 42.675 42.510 0.029 0.000 2.614 161 c HN 0.595 nan 8.230 nan 0.000 0.585 162 E N 0.938 121.177 120.200 0.066 0.000 2.416 162 E HA 0.411 4.763 4.350 0.002 0.000 0.273 162 E C -1.243 175.268 176.600 -0.149 0.000 0.935 162 E CA -0.406 55.947 56.400 -0.078 0.000 0.784 162 E CB 2.173 31.790 29.700 -0.138 0.000 1.301 162 E HN 0.556 nan 8.360 nan 0.000 0.454 163 S N 1.005 116.485 115.700 -0.366 0.000 2.451 163 S HA 0.647 5.118 4.470 0.002 0.000 0.301 163 S C -0.845 173.396 174.600 -0.599 0.000 1.116 163 S CA -0.541 57.487 58.200 -0.286 0.000 1.093 163 S CB 0.193 63.298 63.200 -0.158 0.000 1.017 163 S HN 0.246 nan 8.310 nan 0.000 0.482 164 F N 1.303 121.226 119.950 -0.045 0.000 2.563 164 F HA 0.502 5.030 4.527 0.003 0.000 0.316 164 F C 0.675 176.429 175.800 -0.078 0.000 1.076 164 F CA -1.103 56.866 58.000 -0.052 0.000 0.921 164 F CB 1.382 40.340 39.000 -0.070 0.000 1.209 164 F HN 0.247 nan 8.300 nan 0.000 0.462 165 R N 0.766 121.328 120.500 0.104 0.000 2.390 165 R HA 0.485 4.827 4.340 0.002 0.000 0.291 165 R C -0.385 175.910 176.300 -0.007 0.000 1.070 165 R CA -0.341 55.759 56.100 -0.000 0.000 1.014 165 R CB 1.543 31.840 30.300 -0.004 0.000 1.007 165 R HN 0.652 nan 8.270 nan 0.000 0.466 166 T N 1.454 115.946 114.554 -0.102 0.000 2.876 166 T HA 0.228 4.579 4.350 0.002 0.000 0.289 166 T C -0.435 174.203 174.700 -0.103 0.000 1.014 166 T CA -0.551 61.490 62.100 -0.098 0.000 0.986 166 T CB 0.778 69.576 68.868 -0.116 0.000 1.021 166 T HN 0.613 nan 8.240 nan 0.000 0.458 167 c N 4.620 123.201 118.600 -0.032 0.000 2.442 167 c HA 0.294 4.866 4.570 0.002 0.000 0.362 167 c C 2.141 176.287 174.090 0.094 0.000 1.242 167 c CA -0.781 55.555 56.329 0.011 0.000 1.741 167 c CB -2.013 40.511 42.510 0.023 0.000 2.378 167 c HN 1.055 nan 8.230 nan 0.000 0.549 168 c N 1.718 120.351 118.600 0.054 0.000 3.065 168 c HA 0.631 5.202 4.570 0.002 0.000 0.285 168 c C 0.941 175.066 174.090 0.058 0.000 1.257 168 c CA 0.303 56.680 56.329 0.080 0.000 1.691 168 c CB -1.257 41.213 42.510 -0.067 0.000 2.089 168 c HN 0.990 nan 8.230 nan 0.000 0.630 169 G N -1.421 107.461 108.800 0.136 0.000 2.441 169 G HA2 0.438 4.400 3.960 0.002 0.000 0.294 169 G HA3 0.438 4.400 3.960 0.002 0.000 0.294 169 G C -1.744 173.252 174.900 0.159 0.000 1.393 169 G CA 0.423 45.648 45.100 0.208 0.000 0.796 169 G HN 0.686 nan 8.290 nan 0.000 0.494 170 c N 2.693 121.367 118.600 0.124 0.000 3.418 170 c HA 0.629 5.200 4.570 0.002 0.000 0.238 170 c C -2.440 171.558 174.090 -0.154 0.000 1.205 170 c CA -1.544 54.779 56.329 -0.011 0.000 1.376 170 c CB 0.046 42.566 42.510 0.016 0.000 1.826 170 c HN 0.569 nan 8.230 nan 0.000 0.513 171 P HA 0.146 nan 4.420 nan 0.000 0.274 171 P C -0.081 177.022 177.300 -0.327 0.000 1.231 171 P CA 0.052 62.718 63.100 -0.723 0.000 0.790 171 P CB 0.875 31.640 31.700 -1.559 0.000 0.951 172 c N 5.478 123.945 118.600 -0.223 0.000 2.383 172 c HA 0.219 4.791 4.570 0.002 0.000 0.350 172 c C 0.989 175.015 174.090 -0.107 0.000 1.173 172 c CA -0.643 55.626 56.329 -0.100 0.000 1.645 172 c CB -1.701 40.787 42.510 -0.036 0.000 2.221 172 c HN 0.321 nan 8.230 nan 0.000 0.528 173 R N 5.070 125.522 120.500 -0.079 0.000 3.268 173 R HA 0.207 4.549 4.340 0.002 0.000 0.217 173 R C 0.632 176.964 176.300 0.054 0.000 1.568 173 R CA 0.172 56.247 56.100 -0.041 0.000 1.322 173 R CB 0.237 30.534 30.300 -0.005 0.000 1.280 173 R HN 0.764 nan 8.270 nan 0.000 0.667 174 S N 1.137 116.850 115.700 0.023 0.000 2.632 174 S HA 0.614 5.085 4.470 0.002 0.000 0.267 174 S C -0.177 174.502 174.600 0.132 0.000 1.193 174 S CA -0.042 58.221 58.200 0.104 0.000 1.003 174 S CB 0.717 63.960 63.200 0.073 0.000 1.073 174 S HN 0.388 nan 8.310 nan 0.000 0.553 175 F N 0.000 119.974 119.950 0.040 0.000 2.286 175 F HA 0.000 4.528 4.527 0.002 0.000 0.279 175 F CA 0.000 58.020 58.000 0.033 0.000 1.383 175 F CB 0.000 39.017 39.000 0.029 0.000 1.145 175 F HN 0.000 nan 8.300 nan 0.000 0.574