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 1zyn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDTNMKTQL RAYLEKLTKP VELIATLDDS AKSAEIKELL AEIAELSDKV DATA SEQUENCE TFKEDNTLPV RKPSFLITNP GSQQGPRFAG SPLGHEFTSL VLALLWTGGH DATA SEQUENCE PSKEAQSLLE QIRDIDGDFE FETYYSLSCH NCPDVVQALN LMAVLNPRIK DATA SEQUENCE HTAIDGGTFQ NEITERNVMG VPAVFVNGKE FGQGRMTLTE IVAKVD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.114 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 2 L N 2.633 123.786 121.223 -0.116 0.000 2.282 2 L HA 0.384 4.724 4.340 0.000 0.000 0.288 2 L C -0.970 175.822 176.870 -0.131 0.000 1.033 2 L CA -0.752 53.995 54.840 -0.155 0.000 0.807 2 L CB 1.368 43.352 42.059 -0.125 0.000 1.209 2 L HN 0.615 nan 8.230 nan 0.000 0.423 3 D N 0.588 120.891 120.400 -0.162 0.000 2.264 3 D HA 0.155 4.795 4.640 0.000 0.000 0.249 3 D C 1.057 177.298 176.300 -0.098 0.000 1.070 3 D CA -0.565 53.364 54.000 -0.118 0.000 0.912 3 D CB 1.054 41.782 40.800 -0.121 0.000 1.193 3 D HN 0.457 nan 8.370 nan 0.000 0.427 4 T N 1.787 116.302 114.554 -0.065 0.000 2.634 4 T HA -0.390 3.960 4.350 0.000 0.000 0.256 4 T C 1.311 175.988 174.700 -0.039 0.000 1.131 4 T CA 2.443 64.517 62.100 -0.043 0.000 1.149 4 T CB -1.054 67.793 68.868 -0.034 0.000 0.849 4 T HN 0.639 nan 8.240 nan 0.000 0.457 5 N N 1.131 119.802 118.700 -0.048 0.000 2.027 5 N HA -0.192 4.549 4.740 0.000 0.000 0.200 5 N C 2.055 177.557 175.510 -0.013 0.000 1.042 5 N CA 1.825 54.855 53.050 -0.033 0.000 0.871 5 N CB -0.397 38.059 38.487 -0.052 0.000 1.063 5 N HN 0.383 nan 8.380 nan 0.000 0.438 6 M N 1.052 120.598 119.600 -0.091 0.000 2.082 6 M HA -0.175 4.305 4.480 0.000 0.000 0.258 6 M C 2.120 178.461 176.300 0.067 0.000 1.069 6 M CA 1.607 56.851 55.300 -0.094 0.000 1.102 6 M CB -0.261 32.022 32.600 -0.529 0.000 1.336 6 M HN 0.122 nan 8.290 nan 0.000 0.404 7 K N -0.396 120.003 120.400 -0.002 0.000 2.009 7 K HA -0.125 4.195 4.320 0.000 0.000 0.210 7 K C 2.025 178.652 176.600 0.046 0.000 1.049 7 K CA 1.979 58.279 56.287 0.022 0.000 0.929 7 K CB -0.437 32.056 32.500 -0.012 0.000 0.714 7 K HN 0.379 nan 8.250 nan 0.000 0.440 8 T N 1.190 115.763 114.554 0.032 0.000 2.564 8 T HA -0.242 4.108 4.350 0.000 0.000 0.259 8 T C 1.856 176.590 174.700 0.058 0.000 1.087 8 T CA 1.388 63.506 62.100 0.030 0.000 1.184 8 T CB -0.471 68.404 68.868 0.012 0.000 0.864 8 T HN 0.330 nan 8.240 nan 0.000 0.403 9 Q N 0.158 120.005 119.800 0.079 0.000 2.165 9 Q HA -0.249 4.091 4.340 0.000 0.000 0.215 9 Q C 2.281 178.417 176.000 0.227 0.000 1.010 9 Q CA 1.887 57.764 55.803 0.123 0.000 0.896 9 Q CB -0.369 28.491 28.738 0.202 0.000 0.956 9 Q HN 0.376 nan 8.270 nan 0.000 0.413 10 L N 0.771 122.148 121.223 0.256 0.000 2.141 10 L HA -0.110 4.230 4.340 0.000 0.000 0.209 10 L C 2.403 179.360 176.870 0.145 0.000 1.094 10 L CA 1.790 56.770 54.840 0.233 0.000 0.763 10 L CB -0.606 41.585 42.059 0.220 0.000 0.908 10 L HN 0.173 nan 8.230 nan 0.000 0.437 11 R N -0.650 119.907 120.500 0.094 0.000 2.075 11 R HA -0.124 4.216 4.340 0.000 0.000 0.232 11 R C 2.160 178.491 176.300 0.052 0.000 1.126 11 R CA 1.293 57.427 56.100 0.056 0.000 0.963 11 R CB -0.312 30.007 30.300 0.032 0.000 0.858 11 R HN 0.482 nan 8.270 nan 0.000 0.435 12 A N 0.484 123.324 122.820 0.034 0.000 1.841 12 A HA -0.231 4.089 4.320 0.000 0.000 0.216 12 A C 1.934 179.535 177.584 0.027 0.000 1.199 12 A CA 1.575 53.605 52.037 -0.011 0.000 0.621 12 A CB -1.252 17.693 19.000 -0.092 0.000 0.835 12 A HN 0.471 nan 8.150 nan 0.000 0.445 13 Y N 0.138 120.428 120.300 -0.017 0.000 2.096 13 Y HA -0.274 4.276 4.550 0.000 0.000 0.276 13 Y C 2.254 178.138 175.900 -0.028 0.000 1.209 13 Y CA 1.954 60.032 58.100 -0.037 0.000 1.137 13 Y CB -0.626 37.780 38.460 -0.091 0.000 0.956 13 Y HN 0.230 nan 8.280 nan 0.000 0.506 14 L N -0.460 120.850 121.223 0.146 0.000 2.362 14 L HA -0.193 4.147 4.340 0.000 0.000 0.219 14 L C 2.090 179.001 176.870 0.069 0.000 1.134 14 L CA 1.066 55.951 54.840 0.074 0.000 0.807 14 L CB -0.494 41.588 42.059 0.038 0.000 0.927 14 L HN 0.323 nan 8.230 nan 0.000 0.447 15 E N 0.488 120.728 120.200 0.067 0.000 2.153 15 E HA -0.200 4.150 4.350 0.000 0.000 0.194 15 E C 1.507 178.146 176.600 0.066 0.000 0.988 15 E CA 0.812 57.242 56.400 0.051 0.000 0.811 15 E CB 0.032 29.751 29.700 0.032 0.000 0.746 15 E HN 0.444 nan 8.360 nan 0.000 0.466 16 K N 0.649 121.112 120.400 0.104 0.000 2.643 16 K HA 0.020 4.340 4.320 0.000 0.000 0.193 16 K C 0.139 176.821 176.600 0.138 0.000 1.027 16 K CA 0.127 56.499 56.287 0.142 0.000 1.033 16 K CB -0.103 32.568 32.500 0.285 0.000 0.827 16 K HN 0.093 nan 8.250 nan 0.000 0.500 17 L N 0.894 122.176 121.223 0.098 0.000 2.349 17 L HA 0.053 4.393 4.340 0.000 0.000 0.275 17 L C 1.460 178.367 176.870 0.063 0.000 1.115 17 L CA 0.004 54.895 54.840 0.085 0.000 0.820 17 L CB 1.234 43.331 42.059 0.063 0.000 1.135 17 L HN 0.138 nan 8.230 nan 0.000 0.445 18 T N -1.857 112.735 114.554 0.064 0.000 2.986 18 T HA 0.264 4.614 4.350 0.000 0.000 0.264 18 T C 0.550 175.277 174.700 0.045 0.000 0.964 18 T CA -0.289 61.838 62.100 0.045 0.000 0.895 18 T CB 0.387 69.277 68.868 0.037 0.000 1.163 18 T HN 0.389 nan 8.240 nan 0.000 0.517 19 K N 1.805 122.237 120.400 0.055 0.000 2.313 19 K HA 0.598 4.919 4.320 0.000 0.000 0.235 19 K C -2.972 173.657 176.600 0.048 0.000 1.035 19 K CA -2.564 53.754 56.287 0.051 0.000 0.868 19 K CB 1.498 34.034 32.500 0.060 0.000 1.232 19 K HN 0.025 nan 8.250 nan 0.000 0.459 20 P HA 0.179 nan 4.420 nan 0.000 0.293 20 P C -0.944 176.387 177.300 0.050 0.000 1.300 20 P CA -0.410 62.716 63.100 0.043 0.000 0.792 20 P CB 1.040 32.763 31.700 0.038 0.000 0.925 21 V N 3.919 123.863 119.914 0.050 0.000 2.384 21 V HA 0.317 4.437 4.120 0.000 0.000 0.287 21 V C 0.413 176.545 176.094 0.063 0.000 1.020 21 V CA -0.478 61.856 62.300 0.057 0.000 0.850 21 V CB 1.453 33.304 31.823 0.047 0.000 0.987 21 V HN 0.515 nan 8.190 nan 0.000 0.436 22 E N 4.229 124.476 120.200 0.078 0.000 2.151 22 E HA 0.541 4.891 4.350 0.000 0.000 0.275 22 E C -1.202 175.475 176.600 0.129 0.000 0.936 22 E CA -0.568 55.888 56.400 0.094 0.000 0.777 22 E CB 1.606 31.355 29.700 0.083 0.000 1.108 22 E HN 0.578 nan 8.360 nan 0.000 0.401 23 L N 6.029 127.345 121.223 0.156 0.000 2.264 23 L HA 0.443 4.783 4.340 0.000 0.000 0.287 23 L C -0.435 176.617 176.870 0.303 0.000 1.039 23 L CA -0.394 54.564 54.840 0.197 0.000 0.829 23 L CB 0.531 42.620 42.059 0.048 0.000 1.211 23 L HN 0.425 nan 8.230 nan 0.000 0.427 24 I N 3.309 124.049 120.570 0.284 0.000 2.328 24 I HA 0.509 4.679 4.170 0.000 0.000 0.287 24 I C 0.330 176.638 176.117 0.319 0.000 1.012 24 I CA -0.211 61.242 61.300 0.255 0.000 1.195 24 I CB 1.640 39.736 38.000 0.160 0.000 1.350 24 I HN 0.598 nan 8.210 nan 0.000 0.464 25 A N 4.393 127.433 122.820 0.366 0.000 2.312 25 A HA 0.843 5.163 4.320 0.000 0.000 0.328 25 A C -0.221 177.503 177.584 0.235 0.000 1.158 25 A CA -0.418 51.841 52.037 0.370 0.000 0.821 25 A CB 0.993 20.280 19.000 0.478 0.000 1.170 25 A HN 0.601 nan 8.150 nan 0.000 0.490 26 T N 2.566 117.244 114.554 0.206 0.000 2.815 26 T HA 0.592 4.943 4.350 0.000 0.000 0.289 26 T C -0.559 174.231 174.700 0.150 0.000 1.000 26 T CA -0.034 62.151 62.100 0.141 0.000 0.958 26 T CB 0.133 69.067 68.868 0.109 0.000 0.944 26 T HN 0.485 nan 8.240 nan 0.000 0.442 27 L N 2.574 123.873 121.223 0.127 0.000 2.327 27 L HA 0.717 5.058 4.340 0.000 0.000 0.258 27 L C -0.225 176.695 176.870 0.083 0.000 1.024 27 L CA -1.304 53.607 54.840 0.118 0.000 0.825 27 L CB 1.929 44.065 42.059 0.128 0.000 1.386 27 L HN 0.554 nan 8.230 nan 0.000 0.417 28 D N -2.083 118.360 120.400 0.071 0.000 2.607 28 D HA 0.220 4.860 4.640 0.000 0.000 0.253 28 D C -0.130 176.194 176.300 0.041 0.000 1.171 28 D CA -0.415 53.615 54.000 0.049 0.000 1.084 28 D CB 0.531 41.355 40.800 0.040 0.000 1.203 28 D HN 0.357 nan 8.370 nan 0.000 0.629 29 D N -1.038 119.379 120.400 0.027 0.000 2.367 29 D HA 0.041 4.682 4.640 0.000 0.000 0.207 29 D C 0.376 176.686 176.300 0.016 0.000 1.034 29 D CA 0.275 54.288 54.000 0.022 0.000 0.861 29 D CB 0.048 40.857 40.800 0.016 0.000 0.943 29 D HN 0.424 nan 8.370 nan 0.000 0.515 30 S N 0.379 116.085 115.700 0.010 0.000 2.563 30 S HA 0.105 4.575 4.470 0.000 0.000 0.269 30 S C 1.500 176.102 174.600 0.004 0.000 1.364 30 S CA 0.066 58.266 58.200 -0.001 0.000 1.010 30 S CB 1.465 64.654 63.200 -0.017 0.000 0.877 30 S HN 0.119 nan 8.310 nan 0.000 0.549 31 A N 1.344 124.162 122.820 -0.003 0.000 2.015 31 A HA -0.015 4.305 4.320 0.000 0.000 0.219 31 A C 2.113 179.697 177.584 0.000 0.000 1.163 31 A CA 1.632 53.669 52.037 -0.001 0.000 0.646 31 A CB -0.769 18.227 19.000 -0.006 0.000 0.806 31 A HN 0.847 nan 8.150 nan 0.000 0.448 32 K N 0.221 120.616 120.400 -0.007 0.000 2.026 32 K HA -0.036 4.284 4.320 0.000 0.000 0.208 32 K C 2.270 178.882 176.600 0.021 0.000 1.048 32 K CA 1.819 58.103 56.287 -0.005 0.000 0.929 32 K CB -0.474 32.003 32.500 -0.037 0.000 0.713 32 K HN 0.333 nan 8.250 nan 0.000 0.439 33 S N -0.003 115.714 115.700 0.028 0.000 2.359 33 S HA -0.143 4.327 4.470 0.000 0.000 0.224 33 S C 1.932 176.565 174.600 0.056 0.000 1.035 33 S CA 1.239 59.474 58.200 0.059 0.000 1.018 33 S CB -0.477 62.761 63.200 0.063 0.000 0.876 33 S HN 0.513 nan 8.310 nan 0.000 0.448 34 A N 1.246 124.089 122.820 0.039 0.000 1.978 34 A HA -0.162 4.158 4.320 0.000 0.000 0.220 34 A C 1.948 179.543 177.584 0.017 0.000 1.170 34 A CA 1.489 53.546 52.037 0.034 0.000 0.636 34 A CB -0.488 18.526 19.000 0.024 0.000 0.810 34 A HN 0.586 nan 8.150 nan 0.000 0.448 35 E N -0.275 119.931 120.200 0.010 0.000 2.047 35 E HA -0.153 4.197 4.350 0.000 0.000 0.191 35 E C 1.855 178.440 176.600 -0.025 0.000 0.987 35 E CA 1.156 57.551 56.400 -0.007 0.000 0.799 35 E CB -0.230 29.469 29.700 -0.001 0.000 0.752 35 E HN 0.567 nan 8.360 nan 0.000 0.449 36 I N 1.592 122.162 120.570 -0.000 0.000 2.226 36 I HA -0.239 3.932 4.170 0.000 0.000 0.245 36 I C 2.416 178.452 176.117 -0.135 0.000 1.100 36 I CA 1.313 62.596 61.300 -0.028 0.000 1.374 36 I CB -1.073 36.980 38.000 0.089 0.000 1.057 36 I HN 0.090 nan 8.210 nan 0.000 0.413 37 K N 1.418 121.795 120.400 -0.039 0.000 2.009 37 K HA -0.212 4.108 4.320 0.000 0.000 0.210 37 K C 1.976 178.512 176.600 -0.107 0.000 1.049 37 K CA 1.744 58.028 56.287 -0.004 0.000 0.929 37 K CB 0.007 32.596 32.500 0.148 0.000 0.714 37 K HN 0.361 nan 8.250 nan 0.000 0.440 38 E N 0.581 120.746 120.200 -0.059 0.000 2.077 38 E HA -0.218 4.132 4.350 0.000 0.000 0.193 38 E C 2.109 178.624 176.600 -0.142 0.000 0.989 38 E CA 1.169 57.531 56.400 -0.064 0.000 0.800 38 E CB -0.168 29.509 29.700 -0.037 0.000 0.746 38 E HN 0.233 nan 8.360 nan 0.000 0.452 39 L N 1.117 122.231 121.223 -0.182 0.000 2.017 39 L HA -0.168 4.172 4.340 0.000 0.000 0.208 39 L C 2.128 178.788 176.870 -0.349 0.000 1.073 39 L CA 1.544 56.252 54.840 -0.218 0.000 0.745 39 L CB -0.284 41.657 42.059 -0.196 0.000 0.894 39 L HN 0.087 nan 8.230 nan 0.000 0.432 40 L N -0.618 120.258 121.223 -0.579 0.000 2.131 40 L HA -0.155 4.185 4.340 0.000 0.000 0.210 40 L C 2.655 179.081 176.870 -0.740 0.000 1.092 40 L CA 1.035 55.352 54.840 -0.872 0.000 0.759 40 L CB -0.919 40.261 42.059 -1.465 0.000 0.903 40 L HN 0.414 nan 8.230 nan 0.000 0.435 41 A N -0.278 122.208 122.820 -0.557 0.000 1.897 41 A HA -0.207 4.113 4.320 0.000 0.000 0.215 41 A C 2.179 179.712 177.584 -0.086 0.000 1.181 41 A CA 1.351 53.323 52.037 -0.108 0.000 0.620 41 A CB -0.414 18.648 19.000 0.103 0.000 0.821 41 A HN 0.375 nan 8.150 nan 0.000 0.443 42 E N -0.546 119.582 120.200 -0.120 0.000 2.267 42 E HA -0.140 4.210 4.350 0.000 0.000 0.197 42 E C 1.683 178.235 176.600 -0.080 0.000 0.998 42 E CA 0.913 57.265 56.400 -0.080 0.000 0.830 42 E CB -0.170 29.480 29.700 -0.084 0.000 0.751 42 E HN 0.723 nan 8.360 nan 0.000 0.491 43 I N -0.058 120.434 120.570 -0.131 0.000 2.400 43 I HA -0.131 4.039 4.170 0.000 0.000 0.248 43 I C 2.404 178.479 176.117 -0.070 0.000 1.109 43 I CA 0.569 61.803 61.300 -0.109 0.000 1.425 43 I CB -0.160 37.733 38.000 -0.178 0.000 1.094 43 I HN 0.072 nan 8.210 nan 0.000 0.425 44 A N 1.383 124.164 122.820 -0.065 0.000 1.978 44 A HA -0.223 4.097 4.320 0.000 0.000 0.220 44 A C 1.960 179.553 177.584 0.014 0.000 1.170 44 A CA 1.785 53.824 52.037 0.003 0.000 0.636 44 A CB -0.727 18.321 19.000 0.080 0.000 0.810 44 A HN 0.650 nan 8.150 nan 0.000 0.448 45 E N -0.141 120.064 120.200 0.007 0.000 2.494 45 E HA 0.132 4.482 4.350 0.000 0.000 0.193 45 E C 0.860 177.464 176.600 0.005 0.000 1.074 45 E CA 0.127 56.534 56.400 0.011 0.000 0.867 45 E CB -0.224 29.482 29.700 0.011 0.000 0.924 45 E HN 0.614 nan 8.360 nan 0.000 0.502 46 L N 0.449 121.672 121.223 0.001 0.000 2.667 46 L HA 0.247 4.587 4.340 0.000 0.000 0.232 46 L C 0.409 177.285 176.870 0.010 0.000 1.138 46 L CA -0.297 54.546 54.840 0.005 0.000 0.921 46 L CB 0.781 42.842 42.059 0.004 0.000 1.180 46 L HN 0.004 nan 8.230 nan 0.000 0.487 47 S N -1.201 114.505 115.700 0.011 0.000 2.582 47 S HA 0.138 4.608 4.470 0.000 0.000 0.287 47 S C -0.290 174.321 174.600 0.019 0.000 1.146 47 S CA -0.666 57.543 58.200 0.015 0.000 0.941 47 S CB 1.179 64.389 63.200 0.016 0.000 1.115 47 S HN 0.220 nan 8.310 nan 0.000 0.458 48 D N 2.424 122.835 120.400 0.019 0.000 2.351 48 D HA -0.019 4.621 4.640 0.000 0.000 0.216 48 D C 1.509 177.823 176.300 0.024 0.000 0.968 48 D CA 0.789 54.801 54.000 0.021 0.000 0.899 48 D CB 0.307 41.117 40.800 0.018 0.000 0.907 48 D HN 0.314 nan 8.370 nan 0.000 0.514 49 K N -0.009 120.406 120.400 0.025 0.000 2.314 49 K HA 0.109 4.430 4.320 0.000 0.000 0.198 49 K C 0.064 176.683 176.600 0.031 0.000 1.045 49 K CA 0.237 56.542 56.287 0.029 0.000 0.988 49 K CB 0.676 33.195 32.500 0.032 0.000 0.783 49 K HN 0.074 nan 8.250 nan 0.000 0.484 50 V N 2.790 122.720 119.914 0.027 0.000 2.370 50 V HA 0.226 4.346 4.120 0.000 0.000 0.283 50 V C 0.181 176.302 176.094 0.046 0.000 1.023 50 V CA -0.800 61.518 62.300 0.030 0.000 0.857 50 V CB 1.339 33.167 31.823 0.009 0.000 0.985 50 V HN 0.250 nan 8.190 nan 0.000 0.443 51 T N 1.927 116.520 114.554 0.065 0.000 2.932 51 T HA 0.769 5.119 4.350 0.000 0.000 0.289 51 T C -0.964 173.835 174.700 0.164 0.000 1.039 51 T CA -0.614 61.539 62.100 0.088 0.000 1.024 51 T CB 2.086 70.990 68.868 0.059 0.000 1.090 51 T HN 0.467 nan 8.240 nan 0.000 0.496 52 F N 1.204 121.144 119.950 -0.017 0.000 2.518 52 F HA 0.706 5.233 4.527 0.000 0.000 0.323 52 F C -0.773 175.022 175.800 -0.008 0.000 1.129 52 F CA -0.944 57.041 58.000 -0.025 0.000 0.920 52 F CB 1.327 40.299 39.000 -0.048 0.000 1.160 52 F HN 0.604 nan 8.300 nan 0.000 0.440 53 K N 4.901 125.164 120.400 -0.230 0.000 2.477 53 K HA 0.345 4.666 4.320 0.000 0.000 0.255 53 K C -1.696 174.688 176.600 -0.361 0.000 0.952 53 K CA -1.057 54.998 56.287 -0.387 0.000 0.826 53 K CB 2.885 35.315 32.500 -0.117 0.000 1.331 53 K HN 0.714 nan 8.250 nan 0.000 0.437 54 E N 0.899 120.906 120.200 -0.322 0.000 2.224 54 E HA 0.244 4.594 4.350 0.000 0.000 0.265 54 E C -1.434 175.142 176.600 -0.041 0.000 0.878 54 E CA -0.792 55.540 56.400 -0.113 0.000 0.759 54 E CB 1.738 31.372 29.700 -0.109 0.000 1.164 54 E HN 0.343 nan 8.360 nan 0.000 0.414 55 D N 3.472 123.886 120.400 0.023 0.000 2.434 55 D HA 0.146 4.787 4.640 0.000 0.000 0.275 55 D C -0.449 175.876 176.300 0.042 0.000 1.172 55 D CA -0.597 53.417 54.000 0.023 0.000 0.916 55 D CB 0.252 41.070 40.800 0.029 0.000 1.041 55 D HN 0.390 nan 8.370 nan 0.000 0.501 56 N N 1.299 120.021 118.700 0.036 0.000 2.551 56 N HA -0.056 4.684 4.740 0.000 0.000 0.199 56 N C 1.128 176.661 175.510 0.038 0.000 1.277 56 N CA 0.210 53.288 53.050 0.047 0.000 0.870 56 N CB 0.482 38.995 38.487 0.043 0.000 1.028 56 N HN 0.319 nan 8.380 nan 0.000 0.452 57 T N 0.594 115.166 114.554 0.030 0.000 2.983 57 T HA 0.204 4.554 4.350 0.000 0.000 0.250 57 T C 0.938 175.653 174.700 0.026 0.000 1.037 57 T CA -0.193 61.922 62.100 0.024 0.000 1.142 57 T CB 0.175 69.053 68.868 0.017 0.000 0.876 57 T HN 0.098 nan 8.240 nan 0.000 0.455 58 L N 2.990 124.230 121.223 0.029 0.000 2.558 58 L HA 0.042 4.382 4.340 0.000 0.000 0.301 58 L C -1.638 175.247 176.870 0.025 0.000 1.267 58 L CA -0.679 54.178 54.840 0.027 0.000 0.854 58 L CB -0.173 41.907 42.059 0.034 0.000 1.103 58 L HN 0.150 nan 8.230 nan 0.000 0.522 59 P HA 0.158 nan 4.420 nan 0.000 0.208 59 P C -0.693 176.609 177.300 0.003 0.000 1.837 59 P CA -0.025 63.082 63.100 0.011 0.000 0.953 59 P CB 0.144 31.847 31.700 0.005 0.000 1.870 60 V N -1.533 118.387 119.914 0.010 0.000 3.158 60 V HA 0.604 4.724 4.120 0.000 0.000 0.315 60 V C 0.421 176.521 176.094 0.010 0.000 1.148 60 V CA -1.735 60.561 62.300 -0.007 0.000 1.042 60 V CB 1.570 33.389 31.823 -0.006 0.000 1.101 60 V HN -0.018 nan 8.190 nan 0.000 0.448 61 R N 0.425 120.910 120.500 -0.024 0.000 2.694 61 R HA 0.446 4.786 4.340 0.000 0.000 0.268 61 R C -0.579 175.810 176.300 0.148 0.000 1.061 61 R CA -0.201 55.919 56.100 0.033 0.000 1.133 61 R CB 0.363 30.550 30.300 -0.189 0.000 1.020 61 R HN 0.652 nan 8.270 nan 0.000 0.475 62 K N 2.619 123.176 120.400 0.262 0.000 2.376 62 K HA 0.360 4.680 4.320 0.000 0.000 0.257 62 K C -2.400 174.360 176.600 0.267 0.000 0.939 62 K CA -1.739 54.684 56.287 0.227 0.000 0.809 62 K CB 2.227 34.810 32.500 0.138 0.000 1.121 62 K HN 0.395 nan 8.250 nan 0.000 0.425 63 P HA 0.242 nan 4.420 nan 0.000 0.287 63 P C -1.083 176.390 177.300 0.288 0.000 1.270 63 P CA -0.514 62.727 63.100 0.234 0.000 0.844 63 P CB 1.601 33.413 31.700 0.186 0.000 1.068 64 S N 0.770 116.611 115.700 0.235 0.000 2.552 64 S HA 0.779 5.249 4.470 0.000 0.000 0.272 64 S C -1.125 173.604 174.600 0.216 0.000 1.150 64 S CA -0.821 57.467 58.200 0.147 0.000 0.849 64 S CB 0.826 64.038 63.200 0.020 0.000 1.113 64 S HN 0.460 nan 8.310 nan 0.000 0.458 65 F N 0.212 120.240 119.950 0.130 0.000 2.588 65 F HA 0.880 5.407 4.527 0.000 0.000 0.310 65 F C -1.380 174.493 175.800 0.122 0.000 1.082 65 F CA -1.371 56.703 58.000 0.124 0.000 0.929 65 F CB 0.969 40.033 39.000 0.108 0.000 1.254 65 F HN 0.693 nan 8.300 nan 0.000 0.455 66 L N 3.515 124.904 121.223 0.276 0.000 2.325 66 L HA 0.664 5.004 4.340 0.000 0.000 0.279 66 L C -1.011 176.033 176.870 0.291 0.000 1.054 66 L CA -0.537 54.412 54.840 0.181 0.000 0.804 66 L CB 1.203 43.339 42.059 0.127 0.000 1.200 66 L HN 0.694 nan 8.230 nan 0.000 0.436 67 I N 5.069 125.773 120.570 0.224 0.000 2.405 67 I HA 0.359 4.529 4.170 0.000 0.000 0.280 67 I C 0.014 176.217 176.117 0.144 0.000 1.027 67 I CA -0.063 61.368 61.300 0.219 0.000 1.161 67 I CB 1.267 39.406 38.000 0.232 0.000 1.300 67 I HN 0.697 nan 8.210 nan 0.000 0.463 68 T N 4.197 118.827 114.554 0.126 0.000 2.591 68 T HA 0.498 4.848 4.350 0.000 0.000 0.274 68 T C -1.069 173.682 174.700 0.086 0.000 0.945 68 T CA -0.691 61.468 62.100 0.098 0.000 1.087 68 T CB 1.481 70.401 68.868 0.087 0.000 1.416 68 T HN 0.546 nan 8.240 nan 0.000 0.514 69 N N 1.825 120.568 118.700 0.072 0.000 2.269 69 N HA 0.491 5.231 4.740 0.000 0.000 0.304 69 N C -2.893 172.649 175.510 0.053 0.000 1.072 69 N CA -1.596 51.490 53.050 0.062 0.000 0.802 69 N CB 1.810 40.331 38.487 0.057 0.000 1.348 69 N HN 0.357 nan 8.380 nan 0.000 0.484 70 P HA 0.002 nan 4.420 nan 0.000 0.260 70 P C 0.682 178.003 177.300 0.035 0.000 1.172 70 P CA 0.990 64.114 63.100 0.040 0.000 0.760 70 P CB 0.312 32.033 31.700 0.035 0.000 0.773 71 G N 1.371 110.190 108.800 0.032 0.000 2.175 71 G HA2 -0.201 3.760 3.960 0.000 0.000 0.244 71 G HA3 -0.201 3.760 3.960 0.000 0.000 0.244 71 G C 0.211 175.128 174.900 0.029 0.000 0.982 71 G CA 0.234 45.350 45.100 0.027 0.000 0.641 71 G HN 0.832 nan 8.290 nan 0.000 0.527 72 S N -1.297 114.424 115.700 0.035 0.000 2.638 72 S HA 0.750 5.220 4.470 0.000 0.000 0.302 72 S C 0.304 174.928 174.600 0.040 0.000 1.096 72 S CA -0.275 57.947 58.200 0.037 0.000 0.953 72 S CB 1.827 65.053 63.200 0.043 0.000 1.107 72 S HN 0.105 nan 8.310 nan 0.000 0.503 73 Q N 1.067 120.890 119.800 0.037 0.000 2.093 73 Q HA 0.206 4.546 4.340 0.000 0.000 0.217 73 Q C -0.564 175.458 176.000 0.037 0.000 0.785 73 Q CA -0.067 55.758 55.803 0.037 0.000 1.038 73 Q CB 0.994 29.748 28.738 0.027 0.000 1.190 73 Q HN 0.789 nan 8.270 nan 0.000 0.468 74 Q N -0.291 119.534 119.800 0.042 0.000 2.274 74 Q HA 0.621 4.961 4.340 0.000 0.000 0.260 74 Q C -0.491 175.543 176.000 0.057 0.000 0.974 74 Q CA -0.164 55.666 55.803 0.044 0.000 0.876 74 Q CB 1.661 30.424 28.738 0.041 0.000 1.297 74 Q HN 0.177 nan 8.270 nan 0.000 0.446 75 G N 2.712 111.548 108.800 0.059 0.000 2.352 75 G HA2 0.126 4.087 3.960 0.000 0.000 0.302 75 G HA3 0.126 4.087 3.960 0.000 0.000 0.302 75 G C -3.183 171.750 174.900 0.055 0.000 1.370 75 G CA -0.808 44.336 45.100 0.074 0.000 0.918 75 G HN 0.573 nan 8.290 nan 0.000 0.610 76 P HA 0.442 nan 4.420 nan 0.000 0.284 76 P C -0.770 176.471 177.300 -0.098 0.000 1.253 76 P CA -0.320 62.765 63.100 -0.024 0.000 0.800 76 P CB 1.688 33.392 31.700 0.006 0.000 0.961 77 R N 2.799 123.148 120.500 -0.252 0.000 2.437 77 R HA 0.498 4.838 4.340 0.000 0.000 0.310 77 R C -1.229 174.761 176.300 -0.516 0.000 0.955 77 R CA -0.659 55.261 56.100 -0.300 0.000 0.851 77 R CB 0.623 30.795 30.300 -0.214 0.000 1.161 77 R HN 0.276 nan 8.270 nan 0.000 0.446 78 F N 2.571 122.116 119.950 -0.676 0.000 2.404 78 F HA 0.468 4.995 4.527 0.000 0.000 0.354 78 F C 0.316 175.855 175.800 -0.436 0.000 1.122 78 F CA -0.418 57.240 58.000 -0.569 0.000 1.080 78 F CB 2.153 40.728 39.000 -0.708 0.000 1.131 78 F HN 0.592 nan 8.300 nan 0.000 0.471 79 A N 3.760 126.534 122.820 -0.078 0.000 2.280 79 A HA 0.743 5.064 4.320 0.000 0.000 0.320 79 A C 0.416 178.160 177.584 0.266 0.000 1.366 79 A CA 0.289 52.313 52.037 -0.022 0.000 0.938 79 A CB -0.264 18.510 19.000 -0.376 0.000 1.157 79 A HN 1.263 nan 8.150 nan 0.000 0.536 80 G N 0.637 109.660 108.800 0.370 0.000 2.447 80 G HA2 0.139 4.100 3.960 0.000 0.000 0.220 80 G HA3 0.139 4.100 3.960 0.000 0.000 0.220 80 G C 0.212 175.297 174.900 0.308 0.000 1.261 80 G CA -0.202 45.111 45.100 0.354 0.000 1.000 80 G HN 1.690 nan 8.290 nan 0.000 0.515 81 S N 1.796 117.648 115.700 0.253 0.000 2.510 81 S HA 0.551 5.022 4.470 0.000 0.000 0.279 81 S C -0.872 173.915 174.600 0.313 0.000 1.284 81 S CA -0.094 58.245 58.200 0.231 0.000 1.059 81 S CB 1.039 64.336 63.200 0.162 0.000 0.901 81 S HN 0.624 nan 8.310 nan 0.000 0.491 82 P HA 0.229 nan 4.420 nan 0.000 0.259 82 P C 0.157 177.457 177.300 0.001 0.000 1.530 82 P CA -0.094 62.988 63.100 -0.029 0.000 1.022 82 P CB 0.184 31.663 31.700 -0.368 0.000 1.514 83 L N -0.822 120.459 121.223 0.096 0.000 2.826 83 L HA 0.474 4.815 4.340 0.000 0.000 0.160 83 L C 1.862 178.788 176.870 0.092 0.000 1.810 83 L CA 0.288 55.175 54.840 0.078 0.000 2.452 83 L CB -1.210 40.854 42.059 0.008 0.000 2.919 83 L HN 0.108 nan 8.230 nan 0.000 0.622 84 G N -0.787 108.038 108.800 0.041 0.000 2.627 84 G HA2 -0.386 3.574 3.960 0.000 0.000 0.312 84 G HA3 -0.386 3.574 3.960 0.000 0.000 0.312 84 G C 0.509 175.413 174.900 0.007 0.000 1.299 84 G CA 1.023 46.155 45.100 0.054 0.000 0.989 84 G HN 0.730 nan 8.290 nan 0.000 0.547 85 H N 1.165 120.248 119.070 0.022 0.000 2.546 85 H HA 0.154 4.710 4.556 0.000 0.000 0.277 85 H C 2.296 177.616 175.328 -0.013 0.000 1.004 85 H CA 1.312 57.354 56.048 -0.010 0.000 1.231 85 H CB 0.260 29.994 29.762 -0.048 0.000 1.382 85 H HN 0.382 nan 8.280 nan 0.000 0.580 86 E N -0.339 119.898 120.200 0.062 0.000 2.502 86 E HA -0.078 4.272 4.350 0.000 0.000 0.194 86 E C 1.441 178.020 176.600 -0.036 0.000 1.062 86 E CA -0.036 56.338 56.400 -0.044 0.000 0.867 86 E CB -0.282 29.302 29.700 -0.193 0.000 0.888 86 E HN 0.440 nan 8.360 nan 0.000 0.510 87 F N 2.034 121.895 119.950 -0.148 0.000 2.095 87 F HA -0.220 4.307 4.527 0.000 0.000 0.298 87 F C 2.057 177.727 175.800 -0.217 0.000 1.104 87 F CA 1.640 59.526 58.000 -0.190 0.000 1.232 87 F CB -0.450 38.452 39.000 -0.164 0.000 0.987 87 F HN -0.079 nan 8.300 nan 0.000 0.475 88 T N -0.420 113.981 114.554 -0.255 0.000 2.788 88 T HA -0.171 4.179 4.350 0.000 0.000 0.268 88 T C 2.198 176.648 174.700 -0.416 0.000 1.044 88 T CA 1.612 63.471 62.100 -0.401 0.000 1.139 88 T CB -0.471 68.285 68.868 -0.187 0.000 0.867 88 T HN 0.267 nan 8.240 nan 0.000 0.454 89 S N 1.307 116.859 115.700 -0.247 0.000 2.382 89 S HA -0.042 4.429 4.470 0.000 0.000 0.228 89 S C 1.900 176.375 174.600 -0.210 0.000 1.027 89 S CA 0.654 58.753 58.200 -0.168 0.000 0.991 89 S CB -0.432 62.786 63.200 0.031 0.000 0.823 89 S HN 0.283 nan 8.310 nan 0.000 0.469 90 L N 1.930 122.960 121.223 -0.322 0.000 2.056 90 L HA 0.000 4.341 4.340 0.000 0.000 0.207 90 L C 2.129 178.713 176.870 -0.477 0.000 1.078 90 L CA 1.475 56.066 54.840 -0.415 0.000 0.749 90 L CB -0.721 41.014 42.059 -0.540 0.000 0.901 90 L HN 0.117 nan 8.230 nan 0.000 0.433 91 V N -0.273 119.224 119.914 -0.695 0.000 2.261 91 V HA -0.312 3.808 4.120 0.000 0.000 0.246 91 V C 2.598 178.252 176.094 -0.733 0.000 1.047 91 V CA 2.096 63.936 62.300 -0.767 0.000 1.015 91 V CB -0.647 30.528 31.823 -1.080 0.000 0.642 91 V HN 0.426 nan 8.190 nan 0.000 0.446 92 L N 0.186 120.905 121.223 -0.840 0.000 2.079 92 L HA -0.209 4.132 4.340 0.000 0.000 0.210 92 L C 2.688 178.703 176.870 -1.426 0.000 1.081 92 L CA 1.648 55.737 54.840 -1.250 0.000 0.752 92 L CB -0.791 40.460 42.059 -1.346 0.000 0.896 92 L HN 0.395 nan 8.230 nan 0.000 0.433 93 A N -0.138 122.201 122.820 -0.803 0.000 1.969 93 A HA -0.113 4.207 4.320 0.000 0.000 0.218 93 A C 2.232 179.697 177.584 -0.199 0.000 1.169 93 A CA 1.163 52.982 52.037 -0.362 0.000 0.635 93 A CB -0.456 18.540 19.000 -0.006 0.000 0.810 93 A HN 0.354 nan 8.150 nan 0.000 0.445 94 L N -0.691 120.377 121.223 -0.259 0.000 2.005 94 L HA -0.152 4.188 4.340 0.000 0.000 0.207 94 L C 2.584 179.383 176.870 -0.118 0.000 1.072 94 L CA 1.093 55.845 54.840 -0.147 0.000 0.744 94 L CB -0.729 41.222 42.059 -0.179 0.000 0.895 94 L HN 0.359 nan 8.230 nan 0.000 0.433 95 L N -1.255 119.833 121.223 -0.225 0.000 1.971 95 L HA -0.261 4.079 4.340 0.000 0.000 0.215 95 L C 2.710 179.645 176.870 0.108 0.000 1.072 95 L CA 1.562 56.349 54.840 -0.088 0.000 0.758 95 L CB -0.904 41.016 42.059 -0.232 0.000 0.889 95 L HN 0.381 nan 8.230 nan 0.000 0.433 96 W N 0.271 121.559 121.300 -0.020 0.000 2.321 96 W HA -0.192 4.468 4.660 0.000 0.000 0.306 96 W C 2.714 179.256 176.519 0.038 0.000 1.217 96 W CA 1.459 58.815 57.345 0.017 0.000 1.257 96 W CB -1.923 27.534 29.460 -0.005 0.000 1.145 96 W HN 0.159 nan 8.180 nan 0.000 0.509 97 T N -0.401 114.294 114.554 0.236 0.000 2.788 97 T HA -0.047 4.303 4.350 0.000 0.000 0.268 97 T C 1.593 176.368 174.700 0.126 0.000 1.044 97 T CA 1.716 63.912 62.100 0.159 0.000 1.139 97 T CB -0.625 68.315 68.868 0.119 0.000 0.867 97 T HN 0.208 nan 8.240 nan 0.000 0.454 98 G N -0.426 108.444 108.800 0.117 0.000 3.882 98 G HA2 0.474 4.434 3.960 0.000 0.000 0.283 98 G HA3 0.474 4.434 3.960 0.000 0.000 0.283 98 G C 0.945 175.917 174.900 0.120 0.000 1.283 98 G CA 0.173 45.333 45.100 0.100 0.000 1.402 98 G HN 0.652 nan 8.290 nan 0.000 0.618 99 G N 0.235 109.116 108.800 0.135 0.000 4.686 99 G HA2 -0.311 3.649 3.960 0.000 0.000 0.235 99 G HA3 -0.311 3.649 3.960 0.000 0.000 0.235 99 G C 0.484 175.497 174.900 0.187 0.000 1.589 99 G CA 0.022 45.199 45.100 0.128 0.000 1.172 99 G HN 0.811 nan 8.290 nan 0.000 0.660 100 H N 5.130 124.267 119.070 0.111 0.000 3.199 100 H HA 0.101 4.657 4.556 0.000 0.000 0.267 100 H C -1.716 173.716 175.328 0.173 0.000 0.848 100 H CA 0.765 56.897 56.048 0.139 0.000 1.426 100 H CB 0.333 30.193 29.762 0.163 0.000 1.350 100 H HN 0.438 nan 8.280 nan 0.000 0.527 101 P HA 0.044 nan 4.420 nan 0.000 0.277 101 P C -0.181 177.250 177.300 0.217 0.000 1.240 101 P CA -0.574 62.647 63.100 0.202 0.000 0.798 101 P CB 1.057 32.803 31.700 0.075 0.000 0.979 102 S N 0.708 116.357 115.700 -0.085 0.000 2.585 102 S HA 0.066 4.537 4.470 0.000 0.000 0.273 102 S C 1.196 175.769 174.600 -0.046 0.000 1.339 102 S CA -0.591 57.478 58.200 -0.218 0.000 1.028 102 S CB 0.039 62.883 63.200 -0.593 0.000 0.906 102 S HN 0.469 nan 8.310 nan 0.000 0.528 103 K N 2.078 122.485 120.400 0.012 0.000 2.591 103 K HA 0.168 4.489 4.320 0.000 0.000 0.197 103 K C -0.097 176.496 176.600 -0.010 0.000 1.026 103 K CA -0.031 56.279 56.287 0.039 0.000 1.127 103 K CB 0.064 32.615 32.500 0.084 0.000 0.871 103 K HN 0.386 nan 8.250 nan 0.000 0.507 104 E N 1.363 121.524 120.200 -0.066 0.000 2.359 104 E HA 0.273 4.623 4.350 0.000 0.000 0.255 104 E C -0.332 176.236 176.600 -0.052 0.000 1.191 104 E CA -0.490 55.867 56.400 -0.071 0.000 0.952 104 E CB 0.751 30.376 29.700 -0.124 0.000 1.152 104 E HN 0.318 nan 8.360 nan 0.000 0.496 105 A N 0.994 123.786 122.820 -0.048 0.000 2.409 105 A HA 0.039 4.359 4.320 0.000 0.000 0.262 105 A C 1.054 178.613 177.584 -0.042 0.000 1.113 105 A CA -0.175 51.841 52.037 -0.036 0.000 0.790 105 A CB 0.561 19.544 19.000 -0.030 0.000 1.046 105 A HN 0.546 nan 8.150 nan 0.000 0.496 106 Q N 2.494 122.274 119.800 -0.033 0.000 2.112 106 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 106 Q C 2.110 178.090 176.000 -0.032 0.000 0.987 106 Q CA 3.040 58.824 55.803 -0.033 0.000 0.858 106 Q CB -0.397 28.328 28.738 -0.023 0.000 0.905 106 Q HN 0.971 nan 8.270 nan 0.000 0.420 107 S N -0.414 115.270 115.700 -0.027 0.000 2.400 107 S HA -0.170 4.301 4.470 0.000 0.000 0.232 107 S C 1.795 176.377 174.600 -0.030 0.000 1.025 107 S CA 1.184 59.370 58.200 -0.024 0.000 0.993 107 S CB -0.566 62.623 63.200 -0.019 0.000 0.808 107 S HN 0.408 nan 8.310 nan 0.000 0.478 108 L N 1.540 122.740 121.223 -0.039 0.000 2.023 108 L HA 0.222 4.563 4.340 0.000 0.000 0.205 108 L C 2.302 179.135 176.870 -0.061 0.000 1.073 108 L CA 1.382 56.192 54.840 -0.049 0.000 0.745 108 L CB -0.891 41.133 42.059 -0.058 0.000 0.900 108 L HN 0.314 nan 8.230 nan 0.000 0.435 109 L N -0.430 120.750 121.223 -0.070 0.000 1.990 109 L HA -0.282 4.059 4.340 0.000 0.000 0.213 109 L C 2.556 179.392 176.870 -0.056 0.000 1.072 109 L CA 1.911 56.702 54.840 -0.081 0.000 0.755 109 L CB -0.763 41.245 42.059 -0.084 0.000 0.889 109 L HN 0.362 nan 8.230 nan 0.000 0.432 110 E N -0.386 119.789 120.200 -0.041 0.000 2.070 110 E HA -0.339 4.011 4.350 0.000 0.000 0.197 110 E C 2.206 178.793 176.600 -0.021 0.000 1.004 110 E CA 1.594 57.978 56.400 -0.027 0.000 0.805 110 E CB -0.167 29.521 29.700 -0.020 0.000 0.744 110 E HN 0.469 nan 8.360 nan 0.000 0.451 111 Q N 0.463 120.248 119.800 -0.024 0.000 2.135 111 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 111 Q C 2.165 178.156 176.000 -0.016 0.000 0.981 111 Q CA 1.223 57.015 55.803 -0.017 0.000 0.856 111 Q CB -0.028 28.697 28.738 -0.022 0.000 0.902 111 Q HN 0.328 nan 8.270 nan 0.000 0.425 112 I N 0.028 120.579 120.570 -0.032 0.000 2.142 112 I HA -0.302 3.869 4.170 0.000 0.000 0.240 112 I C 2.391 178.504 176.117 -0.006 0.000 1.078 112 I CA 1.205 62.486 61.300 -0.031 0.000 1.343 112 I CB -0.321 37.640 38.000 -0.066 0.000 1.046 112 I HN 0.157 nan 8.210 nan 0.000 0.405 113 R N 0.730 121.223 120.500 -0.012 0.000 2.127 113 R HA -0.149 4.191 4.340 0.000 0.000 0.238 113 R C 0.857 177.165 176.300 0.015 0.000 1.134 113 R CA 1.210 57.310 56.100 0.001 0.000 0.975 113 R CB -0.444 29.852 30.300 -0.007 0.000 0.865 113 R HN 0.410 nan 8.270 nan 0.000 0.447 114 D N 0.784 121.192 120.400 0.013 0.000 2.344 114 D HA 0.080 4.720 4.640 0.000 0.000 0.242 114 D C 0.222 176.546 176.300 0.040 0.000 1.159 114 D CA 0.405 54.417 54.000 0.021 0.000 0.859 114 D CB 0.009 40.817 40.800 0.013 0.000 0.925 114 D HN 0.215 nan 8.370 nan 0.000 0.510 115 I N 1.376 121.982 120.570 0.059 0.000 2.416 115 I HA 0.026 4.196 4.170 0.000 0.000 0.288 115 I C 0.096 176.286 176.117 0.122 0.000 1.051 115 I CA -0.296 61.069 61.300 0.108 0.000 1.375 115 I CB 0.808 38.896 38.000 0.148 0.000 1.407 115 I HN -0.333 nan 8.210 nan 0.000 0.516 116 D N 4.982 125.458 120.400 0.127 0.000 2.177 116 D HA 0.662 5.302 4.640 0.000 0.000 0.247 116 D C 0.211 176.563 176.300 0.086 0.000 1.063 116 D CA 0.339 54.386 54.000 0.079 0.000 0.867 116 D CB 1.714 42.547 40.800 0.055 0.000 1.168 116 D HN 0.821 nan 8.370 nan 0.000 0.445 117 G N 1.615 110.376 108.800 -0.065 0.000 2.539 117 G HA2 -0.021 3.939 3.960 0.000 0.000 0.686 117 G HA3 -0.021 3.939 3.960 0.000 0.000 0.686 117 G C -1.584 172.955 174.900 -0.602 0.000 1.258 117 G CA -1.008 43.893 45.100 -0.332 0.000 0.846 117 G HN 0.410 nan 8.290 nan 0.000 0.647 118 D N 0.190 120.112 120.400 -0.796 0.000 2.256 118 D HA 0.611 5.251 4.640 0.000 0.000 0.240 118 D C -0.586 175.158 176.300 -0.927 0.000 1.062 118 D CA 0.307 53.930 54.000 -0.629 0.000 0.832 118 D CB 1.182 41.789 40.800 -0.321 0.000 1.135 118 D HN 0.230 nan 8.370 nan 0.000 0.484 119 F N 0.960 120.850 119.950 -0.099 0.000 2.507 119 F HA 0.238 4.765 4.527 0.000 0.000 0.328 119 F C 0.764 176.420 175.800 -0.241 0.000 1.136 119 F CA -0.867 56.986 58.000 -0.245 0.000 0.930 119 F CB 1.875 40.678 39.000 -0.328 0.000 1.166 119 F HN -0.025 nan 8.300 nan 0.000 0.436 120 E N 4.105 124.221 120.200 -0.140 0.000 2.035 120 E HA 0.276 4.626 4.350 0.000 0.000 0.271 120 E C -1.076 175.428 176.600 -0.160 0.000 0.953 120 E CA -0.421 55.928 56.400 -0.084 0.000 0.777 120 E CB 1.072 30.735 29.700 -0.061 0.000 1.104 120 E HN 0.396 nan 8.360 nan 0.000 0.408 121 F N 1.507 121.480 119.950 0.038 0.000 2.377 121 F HA 0.275 4.803 4.527 0.000 0.000 0.328 121 F C 0.782 176.648 175.800 0.111 0.000 1.094 121 F CA -0.323 57.699 58.000 0.037 0.000 1.093 121 F CB 1.200 40.161 39.000 -0.065 0.000 1.214 121 F HN 0.233 nan 8.300 nan 0.000 0.518 122 E N 0.806 121.212 120.200 0.344 0.000 2.281 122 E HA 0.280 4.630 4.350 0.000 0.000 0.266 122 E C -1.420 175.270 176.600 0.151 0.000 0.893 122 E CA -0.665 55.802 56.400 0.112 0.000 0.798 122 E CB 2.054 31.719 29.700 -0.060 0.000 1.245 122 E HN 0.420 nan 8.360 nan 0.000 0.410 123 T N 2.422 117.027 114.554 0.086 0.000 2.779 123 T HA 0.340 4.690 4.350 0.000 0.000 0.280 123 T C -0.907 173.787 174.700 -0.011 0.000 0.987 123 T CA -0.436 61.770 62.100 0.177 0.000 0.966 123 T CB 0.269 69.343 68.868 0.344 0.000 0.933 123 T HN 0.227 nan 8.240 nan 0.000 0.442 124 Y N 3.554 123.991 120.300 0.229 0.000 2.326 124 Y HA 0.506 5.056 4.550 0.000 0.000 0.337 124 Y C 0.161 176.175 175.900 0.190 0.000 1.023 124 Y CA -0.691 57.478 58.100 0.114 0.000 1.143 124 Y CB 0.637 39.165 38.460 0.112 0.000 1.183 124 Y HN 0.714 nan 8.280 nan 0.000 0.485 125 Y N -0.499 119.946 120.300 0.242 0.000 2.805 125 Y HA 0.850 5.400 4.550 0.000 0.000 0.323 125 Y C -0.793 175.218 175.900 0.185 0.000 1.279 125 Y CA -1.650 56.566 58.100 0.192 0.000 1.103 125 Y CB 1.137 39.693 38.460 0.161 0.000 1.324 125 Y HN 0.395 nan 8.280 nan 0.000 0.498 126 S N 0.445 116.406 115.700 0.434 0.000 2.599 126 S HA 0.414 4.884 4.470 0.000 0.000 0.287 126 S C -0.231 174.625 174.600 0.426 0.000 1.105 126 S CA -0.844 57.536 58.200 0.299 0.000 0.899 126 S CB 1.498 64.810 63.200 0.186 0.000 1.100 126 S HN 0.713 nan 8.310 nan 0.000 0.482 127 L N 2.189 123.613 121.223 0.336 0.000 2.362 127 L HA 0.029 4.369 4.340 0.000 0.000 0.219 127 L C 2.395 179.442 176.870 0.296 0.000 1.134 127 L CA 1.847 56.876 54.840 0.316 0.000 0.807 127 L CB -1.703 40.496 42.059 0.233 0.000 0.927 127 L HN 0.990 nan 8.230 nan 0.000 0.447 128 S N -2.562 113.272 115.700 0.223 0.000 2.517 128 S HA -0.023 4.447 4.470 0.000 0.000 0.214 128 S C 1.043 175.646 174.600 0.005 0.000 0.991 128 S CA -0.493 57.806 58.200 0.165 0.000 0.906 128 S CB -0.702 62.588 63.200 0.150 0.000 0.789 128 S HN 0.383 nan 8.310 nan 0.000 0.513 129 C N 4.081 123.422 119.300 0.068 0.000 2.651 129 C HA 0.232 4.692 4.460 0.000 0.000 0.410 129 C C 1.711 176.661 174.990 -0.067 0.000 1.372 129 C CA -0.211 58.847 59.018 0.067 0.000 1.707 129 C CB -1.379 26.449 27.740 0.146 0.000 2.501 129 C HN 0.600 nan 8.230 nan 0.000 0.598 130 H N 3.150 122.067 119.070 -0.256 0.000 2.502 130 H HA -0.046 4.510 4.556 0.000 0.000 0.283 130 H C 1.826 177.129 175.328 -0.042 0.000 1.015 130 H CA 1.334 57.253 56.048 -0.215 0.000 1.298 130 H CB 0.374 30.050 29.762 -0.143 0.000 1.411 130 H HN 0.776 nan 8.280 nan 0.000 0.556 131 N N 0.060 118.828 118.700 0.112 0.000 2.305 131 N HA -0.082 4.659 4.740 0.000 0.000 0.179 131 N C 1.847 177.407 175.510 0.083 0.000 1.019 131 N CA 0.321 53.422 53.050 0.086 0.000 0.869 131 N CB 0.243 38.772 38.487 0.070 0.000 1.000 131 N HN 0.145 nan 8.380 nan 0.000 0.431 132 C N 1.309 120.669 119.300 0.100 0.000 2.385 132 C HA -0.119 4.341 4.460 0.000 0.000 0.275 132 C C -0.432 174.594 174.990 0.061 0.000 1.199 132 C CA 0.770 59.854 59.018 0.111 0.000 1.782 132 C CB -1.587 26.257 27.740 0.173 0.000 2.068 132 C HN 0.451 nan 8.230 nan 0.000 0.471 133 P HA -0.130 nan 4.420 nan 0.000 0.216 133 P C 1.004 178.327 177.300 0.038 0.000 1.154 133 P CA 1.683 64.800 63.100 0.027 0.000 0.865 133 P CB -0.221 31.510 31.700 0.051 0.000 0.789 134 D N -0.984 119.445 120.400 0.048 0.000 2.117 134 D HA -0.104 4.536 4.640 0.000 0.000 0.197 134 D C 1.975 178.290 176.300 0.025 0.000 0.987 134 D CA 1.165 55.191 54.000 0.043 0.000 0.829 134 D CB -0.651 40.173 40.800 0.040 0.000 0.961 134 D HN 0.037 nan 8.370 nan 0.000 0.460 135 V N 0.825 120.754 119.914 0.025 0.000 2.379 135 V HA -0.157 3.964 4.120 0.000 0.000 0.245 135 V C 2.691 178.764 176.094 -0.035 0.000 1.044 135 V CA 0.821 63.118 62.300 -0.005 0.000 1.036 135 V CB -0.396 31.451 31.823 0.040 0.000 0.664 135 V HN 0.030 nan 8.190 nan 0.000 0.453 136 V N -0.365 119.567 119.914 0.029 0.000 2.358 136 V HA -0.305 3.815 4.120 0.000 0.000 0.246 136 V C 2.480 178.614 176.094 0.066 0.000 1.047 136 V CA 2.008 64.355 62.300 0.077 0.000 1.035 136 V CB -0.674 31.150 31.823 0.002 0.000 0.658 136 V HN 0.541 nan 8.190 nan 0.000 0.452 137 Q N -0.421 119.426 119.800 0.078 0.000 2.124 137 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 137 Q C 2.371 178.493 176.000 0.205 0.000 0.977 137 Q CA 1.771 57.695 55.803 0.202 0.000 0.850 137 Q CB -0.387 28.481 28.738 0.216 0.000 0.901 137 Q HN 0.698 nan 8.270 nan 0.000 0.429 138 A N 0.666 123.495 122.820 0.016 0.000 1.845 138 A HA -0.160 4.160 4.320 0.000 0.000 0.215 138 A C 1.992 179.447 177.584 -0.215 0.000 1.195 138 A CA 1.178 53.152 52.037 -0.105 0.000 0.616 138 A CB -0.746 18.169 19.000 -0.142 0.000 0.832 138 A HN 0.319 nan 8.150 nan 0.000 0.443 139 L N -0.178 120.811 121.223 -0.390 0.000 2.275 139 L HA -0.160 4.180 4.340 0.000 0.000 0.215 139 L C 2.208 178.885 176.870 -0.322 0.000 1.119 139 L CA 0.752 55.195 54.840 -0.661 0.000 0.790 139 L CB -0.609 40.611 42.059 -1.398 0.000 0.919 139 L HN 0.356 nan 8.230 nan 0.000 0.443 140 N N 0.237 118.927 118.700 -0.016 0.000 2.106 140 N HA -0.165 4.576 4.740 0.000 0.000 0.188 140 N C 1.772 177.405 175.510 0.205 0.000 1.029 140 N CA 1.071 54.252 53.050 0.218 0.000 0.848 140 N CB -0.337 38.322 38.487 0.287 0.000 1.007 140 N HN 0.134 nan 8.380 nan 0.000 0.423 141 L N 0.970 122.293 121.223 0.167 0.000 2.046 141 L HA -0.016 4.324 4.340 0.000 0.000 0.208 141 L C 2.069 178.866 176.870 -0.122 0.000 1.077 141 L CA 1.425 56.186 54.840 -0.131 0.000 0.747 141 L CB -0.417 41.269 42.059 -0.622 0.000 0.896 141 L HN 0.151 nan 8.230 nan 0.000 0.432 142 M N -1.324 118.194 119.600 -0.136 0.000 2.279 142 M HA -0.168 4.313 4.480 0.000 0.000 0.264 142 M C 2.155 178.436 176.300 -0.032 0.000 1.062 142 M CA 1.602 56.834 55.300 -0.113 0.000 1.099 142 M CB -0.463 32.029 32.600 -0.180 0.000 1.394 142 M HN 0.427 nan 8.290 nan 0.000 0.426 143 A N -0.502 122.321 122.820 0.005 0.000 1.970 143 A HA -0.017 4.303 4.320 0.000 0.000 0.216 143 A C 2.204 179.828 177.584 0.065 0.000 1.170 143 A CA 0.932 53.007 52.037 0.062 0.000 0.645 143 A CB -0.635 18.426 19.000 0.102 0.000 0.816 143 A HN 0.259 nan 8.150 nan 0.000 0.447 144 V N 0.313 120.272 119.914 0.075 0.000 2.270 144 V HA -0.231 3.889 4.120 0.000 0.000 0.245 144 V C 2.498 178.617 176.094 0.042 0.000 1.043 144 V CA 2.008 64.361 62.300 0.088 0.000 1.014 144 V CB -0.771 31.141 31.823 0.147 0.000 0.645 144 V HN 0.572 nan 8.190 nan 0.000 0.447 145 L N -0.146 121.075 121.223 -0.002 0.000 2.291 145 L HA 0.012 4.353 4.340 0.000 0.000 0.214 145 L C 0.993 177.864 176.870 0.001 0.000 1.120 145 L CA 0.898 55.727 54.840 -0.018 0.000 0.799 145 L CB -0.215 41.806 42.059 -0.063 0.000 0.925 145 L HN 0.358 nan 8.230 nan 0.000 0.446 146 N N -0.179 118.530 118.700 0.015 0.000 2.549 146 N HA 0.172 4.912 4.740 0.000 0.000 0.281 146 N C -2.072 173.464 175.510 0.043 0.000 1.084 146 N CA -1.651 51.417 53.050 0.029 0.000 0.862 146 N CB 1.899 40.409 38.487 0.038 0.000 1.333 146 N HN -0.230 nan 8.380 nan 0.000 0.523 147 P HA -0.123 nan 4.420 nan 0.000 0.223 147 P C 0.753 178.071 177.300 0.031 0.000 1.144 147 P CA 0.796 63.915 63.100 0.033 0.000 0.783 147 P CB 0.503 32.217 31.700 0.023 0.000 0.771 148 R N -0.451 120.070 120.500 0.035 0.000 2.236 148 R HA 0.165 4.505 4.340 0.000 0.000 0.208 148 R C 1.180 177.520 176.300 0.066 0.000 1.036 148 R CA 0.257 56.370 56.100 0.023 0.000 1.001 148 R CB -0.373 29.940 30.300 0.022 0.000 0.896 148 R HN 0.346 nan 8.270 nan 0.000 0.464 149 I N 1.888 122.525 120.570 0.111 0.000 2.330 149 I HA 0.188 4.358 4.170 0.000 0.000 0.289 149 I C -0.165 176.046 176.117 0.156 0.000 1.001 149 I CA -0.411 61.000 61.300 0.184 0.000 1.193 149 I CB 1.395 39.520 38.000 0.208 0.000 1.345 149 I HN -0.301 nan 8.210 nan 0.000 0.461 150 K N 5.244 125.745 120.400 0.168 0.000 2.159 150 K HA 0.452 4.772 4.320 0.000 0.000 0.266 150 K C -0.719 176.023 176.600 0.236 0.000 0.975 150 K CA -0.629 55.741 56.287 0.138 0.000 0.865 150 K CB 1.562 34.102 32.500 0.066 0.000 1.087 150 K HN 0.569 nan 8.250 nan 0.000 0.446 151 H N 1.194 120.284 119.070 0.034 0.000 2.759 151 H HA 0.287 4.843 4.556 0.000 0.000 0.354 151 H C -1.396 173.868 175.328 -0.107 0.000 1.074 151 H CA -0.632 55.416 56.048 -0.001 0.000 1.226 151 H CB 1.783 31.514 29.762 -0.052 0.000 1.648 151 H HN 0.475 nan 8.280 nan 0.000 0.529 152 T N 3.815 118.143 114.554 -0.377 0.000 2.833 152 T HA 0.409 4.759 4.350 0.000 0.000 0.297 152 T C -0.340 173.921 174.700 -0.732 0.000 1.015 152 T CA -0.490 61.289 62.100 -0.536 0.000 0.963 152 T CB 0.946 69.622 68.868 -0.320 0.000 0.955 152 T HN 0.663 nan 8.240 nan 0.000 0.449 153 A N 4.396 126.673 122.820 -0.905 0.000 2.320 153 A HA 0.721 5.041 4.320 0.000 0.000 0.287 153 A C -0.114 177.342 177.584 -0.214 0.000 1.181 153 A CA -0.479 51.240 52.037 -0.530 0.000 0.831 153 A CB -0.163 18.424 19.000 -0.688 0.000 1.102 153 A HN 0.878 nan 8.150 nan 0.000 0.513 154 I N 2.320 122.748 120.570 -0.236 0.000 2.382 154 I HA 0.174 4.345 4.170 0.000 0.000 0.286 154 I C -0.526 175.213 176.117 -0.630 0.000 1.002 154 I CA -0.664 60.403 61.300 -0.388 0.000 1.135 154 I CB 1.847 39.481 38.000 -0.610 0.000 1.288 154 I HN 0.656 nan 8.210 nan 0.000 0.448 155 D N 5.224 125.316 120.400 -0.513 0.000 2.342 155 D HA 0.098 4.738 4.640 0.000 0.000 0.260 155 D C 1.375 177.610 176.300 -0.108 0.000 1.278 155 D CA 0.052 53.680 54.000 -0.620 0.000 0.910 155 D CB 1.438 42.196 40.800 -0.070 0.000 1.079 155 D HN 0.697 nan 8.370 nan 0.000 0.496 156 G N 2.992 111.722 108.800 -0.118 0.000 2.470 156 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 156 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 156 G C 1.350 176.290 174.900 0.065 0.000 1.121 156 G CA 0.453 45.604 45.100 0.085 0.000 0.766 156 G HN 0.597 nan 8.290 nan 0.000 0.553 157 G N -0.530 108.288 108.800 0.030 0.000 2.598 157 G HA2 0.070 4.030 3.960 0.000 0.000 0.215 157 G HA3 0.070 4.030 3.960 0.000 0.000 0.215 157 G C 1.497 176.388 174.900 -0.015 0.000 1.131 157 G CA 1.422 46.536 45.100 0.023 0.000 0.785 157 G HN 0.385 nan 8.290 nan 0.000 0.539 158 T N -0.269 114.272 114.554 -0.021 0.000 2.990 158 T HA 0.237 4.587 4.350 0.000 0.000 0.249 158 T C 0.192 174.577 174.700 -0.524 0.000 1.039 158 T CA 0.001 61.966 62.100 -0.224 0.000 1.036 158 T CB 0.159 68.913 68.868 -0.190 0.000 0.994 158 T HN 0.156 nan 8.240 nan 0.000 0.489 159 F N 2.050 122.002 119.950 0.002 0.000 2.597 159 F HA 0.403 4.930 4.527 0.000 0.000 0.336 159 F C 1.359 177.161 175.800 0.004 0.000 1.432 159 F CA -0.962 57.046 58.000 0.013 0.000 1.120 159 F CB 0.251 39.274 39.000 0.038 0.000 1.253 159 F HN -0.051 nan 8.300 nan 0.000 0.546 160 Q N 0.606 120.440 119.800 0.057 0.000 2.181 160 Q HA -0.225 4.115 4.340 0.000 0.000 0.205 160 Q C 2.116 178.130 176.000 0.022 0.000 0.980 160 Q CA 1.722 57.541 55.803 0.027 0.000 0.862 160 Q CB -0.194 28.541 28.738 -0.005 0.000 0.905 160 Q HN 0.566 nan 8.270 nan 0.000 0.429 161 N N 1.184 119.907 118.700 0.038 0.000 2.061 161 N HA -0.255 4.485 4.740 0.000 0.000 0.193 161 N C 1.294 176.811 175.510 0.013 0.000 1.030 161 N CA 1.798 54.865 53.050 0.028 0.000 0.856 161 N CB -0.483 38.031 38.487 0.045 0.000 1.023 161 N HN 0.403 nan 8.380 nan 0.000 0.424 162 E N 0.234 120.462 120.200 0.047 0.000 2.106 162 E HA -0.029 4.321 4.350 0.000 0.000 0.192 162 E C 2.106 178.583 176.600 -0.205 0.000 0.984 162 E CA 0.517 56.893 56.400 -0.040 0.000 0.806 162 E CB 0.012 29.757 29.700 0.074 0.000 0.750 162 E HN 0.312 nan 8.360 nan 0.000 0.458 163 I N 1.503 121.970 120.570 -0.173 0.000 2.163 163 I HA -0.248 3.922 4.170 0.000 0.000 0.243 163 I C 2.837 178.868 176.117 -0.143 0.000 1.085 163 I CA 1.958 63.123 61.300 -0.226 0.000 1.347 163 I CB -1.615 36.324 38.000 -0.102 0.000 1.044 163 I HN 0.274 nan 8.210 nan 0.000 0.408 164 T N -2.238 112.268 114.554 -0.079 0.000 2.896 164 T HA -0.120 4.230 4.350 0.000 0.000 0.263 164 T C 1.765 176.433 174.700 -0.053 0.000 1.050 164 T CA 0.963 63.032 62.100 -0.051 0.000 1.140 164 T CB -0.318 68.534 68.868 -0.027 0.000 0.877 164 T HN 0.299 nan 8.240 nan 0.000 0.457 165 E N 1.117 121.279 120.200 -0.063 0.000 2.085 165 E HA -0.088 4.262 4.350 0.000 0.000 0.194 165 E C 2.131 178.690 176.600 -0.068 0.000 0.994 165 E CA 0.906 57.273 56.400 -0.056 0.000 0.801 165 E CB 0.038 29.705 29.700 -0.055 0.000 0.743 165 E HN 0.471 nan 8.360 nan 0.000 0.453 166 R N -0.200 120.228 120.500 -0.120 0.000 2.388 166 R HA 0.149 4.489 4.340 0.000 0.000 0.247 166 R C 0.223 176.521 176.300 -0.004 0.000 0.931 166 R CA 0.160 56.203 56.100 -0.094 0.000 1.082 166 R CB -0.146 29.984 30.300 -0.283 0.000 1.135 166 R HN 0.247 nan 8.270 nan 0.000 0.525 167 N N 0.559 119.244 118.700 -0.024 0.000 2.714 167 N HA -0.169 4.572 4.740 0.000 0.000 0.250 167 N C -0.729 174.790 175.510 0.014 0.000 1.117 167 N CA -0.154 52.898 53.050 0.002 0.000 0.719 167 N CB -0.415 38.088 38.487 0.027 0.000 1.081 167 N HN -0.065 nan 8.380 nan 0.000 0.557 168 V N 2.431 122.331 119.914 -0.023 0.000 2.458 168 V HA -0.095 4.025 4.120 0.000 0.000 0.287 168 V C 1.591 177.686 176.094 0.001 0.000 1.009 168 V CA 0.522 62.819 62.300 -0.004 0.000 1.091 168 V CB 1.076 32.817 31.823 -0.138 0.000 0.960 168 V HN 0.289 nan 8.190 nan 0.000 0.476 169 M N 3.819 123.436 119.600 0.027 0.000 2.002 169 M HA 0.257 4.737 4.480 0.000 0.000 0.207 169 M C 1.342 177.661 176.300 0.031 0.000 1.302 169 M CA 1.250 56.563 55.300 0.022 0.000 1.106 169 M CB -0.766 31.846 32.600 0.020 0.000 1.009 169 M HN 0.708 nan 8.290 nan 0.000 0.430 170 G N 0.129 108.953 108.800 0.039 0.000 2.543 170 G HA2 0.527 4.487 3.960 0.000 0.000 0.290 170 G HA3 0.527 4.487 3.960 0.000 0.000 0.290 170 G C -0.794 174.155 174.900 0.081 0.000 1.310 170 G CA -0.338 44.792 45.100 0.050 0.000 1.025 170 G HN 0.427 nan 8.290 nan 0.000 0.502 171 V N -2.784 117.189 119.914 0.098 0.000 3.074 171 V HA 0.821 4.941 4.120 0.000 0.000 0.314 171 V C -2.456 173.715 176.094 0.129 0.000 1.117 171 V CA -2.167 60.220 62.300 0.145 0.000 1.014 171 V CB 1.907 33.843 31.823 0.188 0.000 1.057 171 V HN 0.708 nan 8.190 nan 0.000 0.438 172 P HA 0.604 nan 4.420 nan 0.000 0.276 172 P C -0.832 176.589 177.300 0.203 0.000 1.252 172 P CA -0.251 62.974 63.100 0.210 0.000 0.802 172 P CB 1.665 33.483 31.700 0.198 0.000 1.035 173 A N 1.429 124.427 122.820 0.297 0.000 2.375 173 A HA 0.569 4.889 4.320 0.000 0.000 0.295 173 A C -0.868 176.971 177.584 0.425 0.000 1.066 173 A CA -0.597 51.622 52.037 0.304 0.000 0.722 173 A CB 1.139 20.368 19.000 0.382 0.000 1.206 173 A HN 0.270 nan 8.150 nan 0.000 0.435 174 V N 2.231 122.297 119.914 0.252 0.000 2.581 174 V HA 0.692 4.812 4.120 0.000 0.000 0.303 174 V C -0.989 175.216 176.094 0.186 0.000 1.041 174 V CA -0.374 62.137 62.300 0.351 0.000 0.907 174 V CB 1.264 33.316 31.823 0.382 0.000 0.994 174 V HN 0.717 nan 8.190 nan 0.000 0.442 175 F N 2.638 122.768 119.950 0.301 0.000 2.551 175 F HA 0.723 5.250 4.527 0.000 0.000 0.316 175 F C -0.151 175.706 175.800 0.095 0.000 1.089 175 F CA -0.927 57.206 58.000 0.221 0.000 0.915 175 F CB 2.133 41.245 39.000 0.187 0.000 1.186 175 F HN 0.279 nan 8.300 nan 0.000 0.456 176 V N 4.281 124.268 119.914 0.122 0.000 2.531 176 V HA 0.438 4.558 4.120 0.000 0.000 0.301 176 V C -0.669 175.383 176.094 -0.070 0.000 1.034 176 V CA -0.817 61.334 62.300 -0.249 0.000 0.865 176 V CB 1.404 32.773 31.823 -0.757 0.000 0.995 176 V HN 0.802 nan 8.190 nan 0.000 0.424 177 N N 4.954 123.604 118.700 -0.083 0.000 2.705 177 N HA -0.204 4.536 4.740 0.000 0.000 0.255 177 N C 1.128 176.663 175.510 0.041 0.000 1.008 177 N CA 1.693 54.728 53.050 -0.023 0.000 0.742 177 N CB -1.225 37.248 38.487 -0.023 0.000 0.906 177 N HN 1.752 nan 8.380 nan 0.000 0.541 178 G N -1.799 107.053 108.800 0.085 0.000 2.284 178 G HA2 -0.386 3.575 3.960 0.000 0.000 0.261 178 G HA3 -0.386 3.575 3.960 0.000 0.000 0.261 178 G C 0.186 175.230 174.900 0.240 0.000 0.997 178 G CA 1.102 46.281 45.100 0.132 0.000 0.621 178 G HN 0.478 nan 8.290 nan 0.000 0.534 179 K N 1.112 121.639 120.400 0.213 0.000 2.123 179 K HA 0.452 4.772 4.320 0.000 0.000 0.248 179 K C 0.367 177.067 176.600 0.166 0.000 0.969 179 K CA -0.685 55.721 56.287 0.198 0.000 0.882 179 K CB 1.123 33.691 32.500 0.112 0.000 1.080 179 K HN 0.449 nan 8.250 nan 0.000 0.441 180 E N 0.869 121.062 120.200 -0.012 0.000 2.384 180 E HA -0.037 4.313 4.350 0.000 0.000 0.266 180 E C -0.002 176.543 176.600 -0.092 0.000 1.012 180 E CA 0.178 56.371 56.400 -0.346 0.000 0.901 180 E CB 0.377 29.896 29.700 -0.302 0.000 0.967 180 E HN 0.419 nan 8.360 nan 0.000 0.435 181 F N 1.339 121.146 119.950 -0.240 0.000 2.619 181 F HA 0.356 4.883 4.527 0.000 0.000 0.281 181 F C 0.454 176.207 175.800 -0.078 0.000 1.065 181 F CA 0.888 58.841 58.000 -0.077 0.000 1.304 181 F CB 1.160 40.200 39.000 0.066 0.000 1.059 181 F HN 0.499 nan 8.300 nan 0.000 0.648 182 G N 0.424 109.140 108.800 -0.140 0.000 2.368 182 G HA2 0.458 4.418 3.960 0.000 0.000 0.293 182 G HA3 0.458 4.418 3.960 0.000 0.000 0.293 182 G C -2.054 172.801 174.900 -0.075 0.000 1.467 182 G CA -0.835 44.150 45.100 -0.191 0.000 0.804 182 G HN 0.120 nan 8.290 nan 0.000 0.535 183 Q N -0.894 118.868 119.800 -0.064 0.000 2.421 183 Q HA 0.650 4.990 4.340 0.000 0.000 0.280 183 Q C 0.267 176.269 176.000 0.003 0.000 1.085 183 Q CA -0.175 55.622 55.803 -0.009 0.000 0.807 183 Q CB 2.736 31.462 28.738 -0.020 0.000 1.405 183 Q HN 2.187 nan 8.270 nan 0.000 0.419 184 G N 1.302 110.123 108.800 0.035 0.000 2.750 184 G HA2 -0.299 3.661 3.960 0.000 0.000 0.228 184 G HA3 -0.299 3.661 3.960 0.000 0.000 0.228 184 G C -0.625 174.295 174.900 0.033 0.000 1.367 184 G CA -0.285 44.834 45.100 0.032 0.000 0.871 184 G HN 0.688 nan 8.290 nan 0.000 0.560 185 R N -0.407 120.109 120.500 0.026 0.000 2.537 185 R HA 0.374 4.714 4.340 0.000 0.000 0.281 185 R C 0.512 176.819 176.300 0.012 0.000 0.988 185 R CA 0.903 57.018 56.100 0.025 0.000 1.077 185 R CB -0.117 30.195 30.300 0.019 0.000 0.932 185 R HN 0.532 nan 8.270 nan 0.000 0.409 186 M N 2.449 122.058 119.600 0.015 0.000 2.520 186 M HA 0.258 4.739 4.480 0.000 0.000 0.283 186 M C -0.604 175.696 176.300 0.000 0.000 1.237 186 M CA -0.932 54.370 55.300 0.004 0.000 0.885 186 M CB 2.651 35.261 32.600 0.017 0.000 1.727 186 M HN 0.747 nan 8.290 nan 0.000 0.468 187 T N -1.495 113.053 114.554 -0.010 0.000 2.942 187 T HA 0.485 4.835 4.350 0.000 0.000 0.289 187 T C 0.489 175.167 174.700 -0.036 0.000 1.044 187 T CA -0.924 61.165 62.100 -0.017 0.000 1.023 187 T CB 1.605 70.466 68.868 -0.013 0.000 1.123 187 T HN 0.590 nan 8.240 nan 0.000 0.512 188 L N 1.685 122.878 121.223 -0.050 0.000 1.971 188 L HA -0.050 4.290 4.340 0.000 0.000 0.215 188 L C 2.593 179.422 176.870 -0.068 0.000 1.072 188 L CA 2.622 57.413 54.840 -0.082 0.000 0.758 188 L CB -1.724 40.279 42.059 -0.093 0.000 0.889 188 L HN 0.996 nan 8.230 nan 0.000 0.433 189 T N -0.927 113.597 114.554 -0.050 0.000 2.699 189 T HA -0.285 4.066 4.350 0.000 0.000 0.268 189 T C 1.730 176.412 174.700 -0.029 0.000 1.036 189 T CA 1.720 63.797 62.100 -0.040 0.000 1.147 189 T CB -0.408 68.442 68.868 -0.031 0.000 0.862 189 T HN 0.573 nan 8.240 nan 0.000 0.446 190 E N 0.759 120.944 120.200 -0.025 0.000 2.047 190 E HA -0.099 4.251 4.350 0.000 0.000 0.191 190 E C 2.217 178.820 176.600 0.005 0.000 0.987 190 E CA 0.910 57.299 56.400 -0.019 0.000 0.799 190 E CB -0.252 29.433 29.700 -0.024 0.000 0.752 190 E HN 0.514 nan 8.360 nan 0.000 0.449 191 I N 0.609 121.191 120.570 0.020 0.000 2.226 191 I HA -0.267 3.903 4.170 0.000 0.000 0.245 191 I C 2.407 178.564 176.117 0.066 0.000 1.100 191 I CA 0.720 62.083 61.300 0.104 0.000 1.374 191 I CB -0.183 37.800 38.000 -0.028 0.000 1.057 191 I HN 0.083 nan 8.210 nan 0.000 0.413 192 V N 1.140 121.040 119.914 -0.023 0.000 2.233 192 V HA -0.349 3.772 4.120 0.000 0.000 0.247 192 V C 2.751 178.843 176.094 -0.002 0.000 1.050 192 V CA 2.200 64.479 62.300 -0.034 0.000 1.010 192 V CB -1.159 30.636 31.823 -0.047 0.000 0.637 192 V HN 0.521 nan 8.190 nan 0.000 0.444 193 A N -0.708 122.111 122.820 -0.001 0.000 1.940 193 A HA -0.274 4.046 4.320 0.000 0.000 0.219 193 A C 2.296 179.888 177.584 0.013 0.000 1.176 193 A CA 2.114 54.150 52.037 -0.001 0.000 0.631 193 A CB -0.531 18.462 19.000 -0.012 0.000 0.814 193 A HN 0.541 nan 8.150 nan 0.000 0.446 194 K N -0.751 119.671 120.400 0.036 0.000 2.147 194 K HA -0.079 4.241 4.320 0.000 0.000 0.205 194 K C 1.627 178.293 176.600 0.110 0.000 1.049 194 K CA 1.316 57.624 56.287 0.035 0.000 0.936 194 K CB -0.287 32.188 32.500 -0.042 0.000 0.722 194 K HN 0.364 nan 8.250 nan 0.000 0.446 195 V N 0.938 120.926 119.914 0.122 0.000 3.510 195 V HA -0.078 4.042 4.120 0.000 0.000 0.270 195 V C -0.564 175.532 176.094 0.003 0.000 1.201 195 V CA 0.549 62.857 62.300 0.013 0.000 1.166 195 V CB -0.765 30.927 31.823 -0.217 0.000 0.825 195 V HN 0.369 nan 8.190 nan 0.000 0.484 196 D N 0.000 120.412 120.400 0.020 0.000 6.856 196 D HA 0.000 4.640 4.640 0.000 0.000 0.175 196 D CA 0.000 54.013 54.000 0.021 0.000 0.868 196 D CB 0.000 40.818 40.800 0.030 0.000 0.688 196 D HN 0.000 nan 8.370 nan 0.000 0.683