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 1zun_1_A DATA FIRST_RESID -6 DATA SEQUENCE LVPRGSHXVD KLTHLKQLEA ESIHIIREVA AEFDNPVXLY SIGKDSAVXL DATA SEQUENCE HLARKAFFPG KLPFPVXHVD TRWKFQEXYR FRDQXVEEXG LDLITHINXX DATA SEQUENCE XXXXXXXXXX XXSAKHTDIX KTEGLKQALD KHGFDAAFGG ARRDEEKSRA DATA SEQUENCE KERVYSFRDS KHRWDPKNQR PELWNVYNGN VNKGESIRVF PLSNWTELDI DATA SEQUENCE WQYIYLEGIP IVPLYFAA 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.876 176.870 0.010 0.000 1.165 -6 L CA 0.000 54.845 54.840 0.008 0.000 0.813 -6 L CB 0.000 42.063 42.059 0.006 0.000 0.961 -5 V N 5.881 125.803 119.914 0.013 0.000 2.530 -5 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 -5 V C -1.482 174.624 176.094 0.019 0.000 1.048 -5 V CA -0.844 61.467 62.300 0.018 0.000 0.997 -5 V CB 0.893 32.731 31.823 0.024 0.000 0.987 -5 V HN 0.741 nan 8.190 nan 0.000 0.477 -4 P HA 0.319 nan 4.420 nan 0.000 0.274 -4 P C -0.429 176.882 177.300 0.018 0.000 1.246 -4 P CA -0.658 62.450 63.100 0.013 0.000 0.795 -4 P CB 0.772 32.479 31.700 0.010 0.000 1.006 -3 R N -0.269 120.229 120.500 -0.003 0.000 2.641 -3 R HA 0.515 4.855 4.340 -0.000 0.000 0.269 -3 R C 0.885 177.156 176.300 -0.049 0.000 1.074 -3 R CA 0.017 56.098 56.100 -0.032 0.000 1.133 -3 R CB 0.217 30.484 30.300 -0.055 0.000 1.029 -3 R HN 0.651 nan 8.270 nan 0.000 0.488 -2 G N -0.745 107.968 108.800 -0.145 0.000 2.537 -2 G HA2 0.204 4.164 3.960 -0.000 0.000 0.323 -2 G HA3 0.204 4.164 3.960 -0.000 0.000 0.323 -2 G C 0.625 175.344 174.900 -0.300 0.000 1.207 -2 G CA -0.641 44.375 45.100 -0.141 0.000 0.976 -2 G HN 0.618 nan 8.290 nan 0.000 0.487 -1 S N -0.703 114.942 115.700 -0.092 0.000 2.447 -1 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 -1 S C 1.098 175.649 174.600 -0.081 0.000 1.006 -1 S CA 1.146 59.306 58.200 -0.067 0.000 0.957 -1 S CB -0.791 62.416 63.200 0.011 0.000 0.773 -1 S HN 0.896 nan 8.310 nan 0.000 0.507 3 D N 4.766 125.164 120.400 -0.003 0.000 2.401 3 D HA 0.160 4.799 4.640 -0.000 0.000 0.254 3 D C 0.078 176.383 176.300 0.009 0.000 1.192 3 D CA -0.146 53.859 54.000 0.008 0.000 0.885 3 D CB 0.967 41.773 40.800 0.010 0.000 1.147 3 D HN 0.815 nan 8.370 nan 0.000 0.478 4 K N 1.945 122.353 120.400 0.014 0.000 2.355 4 K HA 0.153 4.473 4.320 -0.000 0.000 0.270 4 K C 0.065 176.676 176.600 0.018 0.000 1.003 4 K CA -0.635 55.661 56.287 0.015 0.000 0.957 4 K CB 0.587 33.099 32.500 0.019 0.000 0.939 4 K HN 0.423 nan 8.250 nan 0.000 0.482 5 L N 4.182 125.414 121.223 0.015 0.000 2.456 5 L HA 0.040 4.380 4.340 -0.000 0.000 0.277 5 L C 0.613 177.500 176.870 0.028 0.000 1.124 5 L CA -0.266 54.584 54.840 0.015 0.000 0.880 5 L CB 0.222 42.285 42.059 0.007 0.000 1.192 5 L HN 0.942 nan 8.230 nan 0.000 0.463 6 T N -1.447 113.129 114.554 0.037 0.000 2.828 6 T HA 0.049 4.399 4.350 -0.000 0.000 0.290 6 T C 1.482 176.215 174.700 0.055 0.000 1.019 6 T CA -0.427 61.721 62.100 0.080 0.000 1.031 6 T CB 0.851 69.778 68.868 0.098 0.000 1.001 6 T HN 0.670 nan 8.240 nan 0.000 0.531 7 H N 1.315 120.356 119.070 -0.049 0.000 2.352 7 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 7 H C 1.818 177.037 175.328 -0.182 0.000 1.097 7 H CA 1.673 57.658 56.048 -0.104 0.000 1.311 7 H CB -0.813 28.889 29.762 -0.100 0.000 1.377 7 H HN 0.588 nan 8.280 nan 0.000 0.504 8 L N 0.379 121.113 121.223 -0.816 0.000 2.093 8 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 8 L C 2.896 179.607 176.870 -0.266 0.000 1.085 8 L CA 1.205 55.674 54.840 -0.619 0.000 0.755 8 L CB -0.293 41.526 42.059 -0.400 0.000 0.904 8 L HN 0.180 nan 8.230 nan 0.000 0.435 9 K N -0.373 119.952 120.400 -0.125 0.000 2.097 9 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 9 K C 2.166 178.739 176.600 -0.046 0.000 1.050 9 K CA 1.188 57.460 56.287 -0.025 0.000 0.938 9 K CB -0.054 32.448 32.500 0.003 0.000 0.718 9 K HN 0.286 nan 8.250 nan 0.000 0.442 10 Q N 0.850 120.600 119.800 -0.084 0.000 2.046 10 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 10 Q C 2.104 178.045 176.000 -0.098 0.000 0.975 10 Q CA 1.058 56.821 55.803 -0.066 0.000 0.836 10 Q CB 0.066 28.773 28.738 -0.052 0.000 0.896 10 Q HN 0.266 nan 8.270 nan 0.000 0.428 11 L N 0.469 121.545 121.223 -0.246 0.000 2.046 11 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 11 L C 2.529 179.374 176.870 -0.042 0.000 1.077 11 L CA 1.492 56.117 54.840 -0.358 0.000 0.747 11 L CB -0.527 40.851 42.059 -1.135 0.000 0.896 11 L HN 0.382 nan 8.230 nan 0.000 0.432 12 E N 0.340 120.528 120.200 -0.019 0.000 2.049 12 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 12 E C 2.204 178.872 176.600 0.113 0.000 1.007 12 E CA 1.495 57.986 56.400 0.151 0.000 0.809 12 E CB -0.049 29.744 29.700 0.155 0.000 0.749 12 E HN 0.467 nan 8.360 nan 0.000 0.450 13 A N 0.863 123.723 122.820 0.067 0.000 1.902 13 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 13 A C 1.946 179.594 177.584 0.106 0.000 1.181 13 A CA 1.749 53.827 52.037 0.069 0.000 0.623 13 A CB -0.534 18.492 19.000 0.043 0.000 0.818 13 A HN 0.349 nan 8.150 nan 0.000 0.443 14 E N -0.279 119.983 120.200 0.103 0.000 2.106 14 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 14 E C 2.278 179.002 176.600 0.207 0.000 0.984 14 E CA 1.288 57.775 56.400 0.145 0.000 0.806 14 E CB -0.089 29.680 29.700 0.115 0.000 0.750 14 E HN 0.595 nan 8.360 nan 0.000 0.458 15 S N 0.602 116.422 115.700 0.200 0.000 2.387 15 S HA -0.065 4.404 4.470 -0.000 0.000 0.226 15 S C 1.998 176.641 174.600 0.072 0.000 1.026 15 S CA 0.536 58.833 58.200 0.162 0.000 0.972 15 S CB -0.067 63.248 63.200 0.192 0.000 0.814 15 S HN 0.178 nan 8.310 nan 0.000 0.477 16 I N 1.194 121.800 120.570 0.061 0.000 2.163 16 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 16 I C 2.590 178.715 176.117 0.012 0.000 1.085 16 I CA 1.471 62.760 61.300 -0.018 0.000 1.347 16 I CB -0.437 37.548 38.000 -0.024 0.000 1.044 16 I HN 0.418 nan 8.210 nan 0.000 0.408 17 H N 1.374 120.458 119.070 0.024 0.000 2.319 17 H HA -0.194 4.361 4.556 -0.000 0.000 0.299 17 H C 2.367 177.761 175.328 0.109 0.000 1.092 17 H CA 2.211 58.303 56.048 0.073 0.000 1.302 17 H CB -0.075 29.761 29.762 0.122 0.000 1.373 17 H HN 0.273 nan 8.280 nan 0.000 0.497 18 I N 0.468 121.160 120.570 0.203 0.000 2.163 18 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 18 I C 2.748 178.918 176.117 0.089 0.000 1.085 18 I CA 1.204 62.571 61.300 0.112 0.000 1.347 18 I CB -0.267 37.764 38.000 0.051 0.000 1.044 18 I HN 0.215 nan 8.210 nan 0.000 0.408 19 I N 0.234 120.826 120.570 0.035 0.000 2.179 19 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 19 I C 2.728 178.954 176.117 0.181 0.000 1.088 19 I CA 1.465 62.780 61.300 0.026 0.000 1.357 19 I CB -0.372 37.496 38.000 -0.220 0.000 1.051 19 I HN 0.135 nan 8.210 nan 0.000 0.409 20 R N 0.251 120.757 120.500 0.011 0.000 2.091 20 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 20 R C 2.312 178.698 176.300 0.143 0.000 1.136 20 R CA 1.192 57.319 56.100 0.044 0.000 0.959 20 R CB -0.279 29.946 30.300 -0.125 0.000 0.856 20 R HN 0.289 nan 8.270 nan 0.000 0.437 21 E N 0.385 120.627 120.200 0.070 0.000 2.038 21 E HA -0.167 4.182 4.350 -0.000 0.000 0.195 21 E C 2.137 178.913 176.600 0.293 0.000 1.000 21 E CA 1.282 57.774 56.400 0.154 0.000 0.803 21 E CB -0.298 29.519 29.700 0.194 0.000 0.750 21 E HN 0.109 nan 8.360 nan 0.000 0.448 22 V N 1.507 121.607 119.914 0.310 0.000 2.255 22 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 22 V C 2.491 178.809 176.094 0.374 0.000 1.051 22 V CA 1.988 64.471 62.300 0.305 0.000 1.018 22 V CB -1.026 30.745 31.823 -0.087 0.000 0.641 22 V HN 0.285 nan 8.190 nan 0.000 0.445 23 A N 0.013 123.079 122.820 0.411 0.000 1.940 23 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 23 A C 2.377 180.146 177.584 0.308 0.000 1.176 23 A CA 2.279 54.571 52.037 0.425 0.000 0.631 23 A CB -0.769 18.611 19.000 0.634 0.000 0.814 23 A HN 0.619 nan 8.150 nan 0.000 0.446 24 A N -0.993 121.992 122.820 0.275 0.000 2.014 24 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 24 A C 1.891 179.562 177.584 0.145 0.000 1.163 24 A CA 1.532 53.682 52.037 0.188 0.000 0.652 24 A CB -0.236 18.855 19.000 0.152 0.000 0.808 24 A HN 0.634 nan 8.150 nan 0.000 0.449 25 E N -2.351 117.956 120.200 0.178 0.000 2.399 25 E HA 0.212 4.562 4.350 -0.000 0.000 0.205 25 E C -0.805 175.705 176.600 -0.151 0.000 0.906 25 E CA -0.267 56.144 56.400 0.018 0.000 0.998 25 E CB 0.367 30.069 29.700 0.004 0.000 1.002 25 E HN 0.563 nan 8.360 nan 0.000 0.501 26 F N 1.000 120.990 119.950 0.066 0.000 2.450 26 F HA 0.185 4.712 4.527 -0.000 0.000 0.332 26 F C 1.232 177.062 175.800 0.050 0.000 1.093 26 F CA -0.774 57.247 58.000 0.035 0.000 1.003 26 F CB 1.360 40.337 39.000 -0.038 0.000 1.151 26 F HN -0.218 nan 8.300 nan 0.000 0.474 27 D N 0.421 120.947 120.400 0.209 0.000 2.110 27 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 27 D C 0.109 176.519 176.300 0.183 0.000 0.975 27 D CA 1.453 55.545 54.000 0.153 0.000 0.839 27 D CB 0.104 40.968 40.800 0.107 0.000 0.996 27 D HN 0.343 nan 8.370 nan 0.000 0.464 28 N N 1.450 120.282 118.700 0.220 0.000 2.904 28 N HA 0.267 5.007 4.740 -0.000 0.000 0.257 28 N C -2.685 172.978 175.510 0.255 0.000 1.363 28 N CA -1.031 52.196 53.050 0.295 0.000 0.856 28 N CB 2.042 40.728 38.487 0.330 0.000 1.166 28 N HN 0.047 nan 8.380 nan 0.000 0.499 29 P HA 0.306 nan 4.420 nan 0.000 0.278 29 P C -0.029 177.005 177.300 -0.443 0.000 1.258 29 P CA -0.379 62.557 63.100 -0.274 0.000 0.811 29 P CB 1.234 32.734 31.700 -0.333 0.000 1.063 33 Y N 2.663 122.978 120.300 0.025 0.000 2.342 33 Y HA 0.720 5.270 4.550 -0.000 0.000 0.338 33 Y C 0.817 176.766 175.900 0.081 0.000 0.965 33 Y CA 0.000 58.120 58.100 0.032 0.000 1.159 33 Y CB 1.414 39.888 38.460 0.024 0.000 1.157 33 Y HN 0.669 nan 8.280 nan 0.000 0.486 34 S N 4.689 120.150 115.700 -0.397 0.000 2.184 34 S HA 0.194 4.664 4.470 -0.000 0.000 0.202 34 S C 0.722 174.725 174.600 -0.994 0.000 1.373 34 S CA 0.349 58.301 58.200 -0.413 0.000 1.117 34 S CB 0.088 63.137 63.200 -0.252 0.000 0.715 34 S HN 0.710 nan 8.310 nan 0.000 0.427 35 I N 0.246 120.417 120.570 -0.665 0.000 3.994 35 I HA 0.290 4.460 4.170 -0.000 0.000 0.323 35 I C 0.838 176.752 176.117 -0.339 0.000 1.501 35 I CA 0.087 61.027 61.300 -0.600 0.000 1.112 35 I CB -0.760 36.984 38.000 -0.427 0.000 1.254 35 I HN 0.446 nan 8.210 nan 0.000 0.495 36 G N 1.818 110.435 108.800 -0.304 0.000 2.568 36 G HA2 0.360 4.320 3.960 -0.000 0.000 0.293 36 G HA3 0.360 4.320 3.960 -0.000 0.000 0.293 36 G C 0.863 175.643 174.900 -0.199 0.000 1.347 36 G CA -0.058 44.900 45.100 -0.237 0.000 1.039 36 G HN 0.231 nan 8.290 nan 0.000 0.523 37 K N -1.043 119.213 120.400 -0.239 0.000 2.116 37 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 37 K C 1.346 177.783 176.600 -0.271 0.000 1.052 37 K CA 1.668 57.769 56.287 -0.311 0.000 0.952 37 K CB 0.073 32.255 32.500 -0.531 0.000 0.729 37 K HN 0.311 nan 8.250 nan 0.000 0.446 38 D N 1.240 121.502 120.400 -0.230 0.000 2.123 38 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 38 D C 1.994 178.207 176.300 -0.144 0.000 0.976 38 D CA 1.805 55.679 54.000 -0.209 0.000 0.831 38 D CB -0.015 40.684 40.800 -0.168 0.000 0.974 38 D HN 0.462 nan 8.370 nan 0.000 0.469 39 S N 1.065 116.725 115.700 -0.067 0.000 2.423 39 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 39 S C 2.161 176.847 174.600 0.143 0.000 1.014 39 S CA 0.926 59.159 58.200 0.056 0.000 0.965 39 S CB -0.063 63.195 63.200 0.096 0.000 0.785 39 S HN 0.214 nan 8.310 nan 0.000 0.495 40 A N 1.566 124.446 122.820 0.100 0.000 1.930 40 A HA 0.288 4.608 4.320 -0.000 0.000 0.217 40 A C 1.381 178.980 177.584 0.026 0.000 1.175 40 A CA 0.827 52.924 52.037 0.100 0.000 0.627 40 A CB -0.799 18.237 19.000 0.061 0.000 0.815 40 A HN 0.415 nan 8.150 nan 0.000 0.443 44 H N -0.028 119.021 119.070 -0.035 0.000 2.387 44 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 44 H C 1.673 177.016 175.328 0.025 0.000 1.090 44 H CA 2.003 58.056 56.048 0.008 0.000 1.332 44 H CB 0.521 30.321 29.762 0.062 0.000 1.386 44 H HN 0.246 nan 8.280 nan 0.000 0.516 45 L N 0.894 122.119 121.223 0.003 0.000 2.046 45 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 45 L C 2.946 179.755 176.870 -0.103 0.000 1.077 45 L CA 1.656 56.452 54.840 -0.073 0.000 0.747 45 L CB -1.432 40.557 42.059 -0.117 0.000 0.896 45 L HN 0.286 nan 8.230 nan 0.000 0.432 46 A N -0.892 121.886 122.820 -0.071 0.000 1.933 46 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 46 A C 2.383 180.001 177.584 0.057 0.000 1.175 46 A CA 1.190 53.237 52.037 0.017 0.000 0.628 46 A CB -0.320 18.735 19.000 0.092 0.000 0.814 46 A HN 0.257 nan 8.150 nan 0.000 0.444 47 R N 0.242 120.737 120.500 -0.009 0.000 2.073 47 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 47 R C 1.958 178.258 176.300 -0.001 0.000 1.134 47 R CA 1.628 57.731 56.100 0.006 0.000 0.952 47 R CB -0.735 29.542 30.300 -0.038 0.000 0.850 47 R HN 0.609 nan 8.270 nan 0.000 0.433 48 K N 0.497 120.827 120.400 -0.117 0.000 2.152 48 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 48 K C 2.022 178.559 176.600 -0.105 0.000 1.048 48 K CA 1.325 57.540 56.287 -0.121 0.000 0.933 48 K CB -0.141 32.262 32.500 -0.161 0.000 0.721 48 K HN 0.137 nan 8.250 nan 0.000 0.447 49 A N 0.263 122.959 122.820 -0.206 0.000 2.015 49 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 49 A C 1.335 178.512 177.584 -0.679 0.000 1.163 49 A CA 1.218 52.961 52.037 -0.489 0.000 0.646 49 A CB -0.202 18.365 19.000 -0.722 0.000 0.806 49 A HN 0.243 nan 8.150 nan 0.000 0.448 50 F N -3.155 116.800 119.950 0.009 0.000 2.746 50 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 50 F C 0.369 176.177 175.800 0.014 0.000 1.097 50 F CA -1.459 56.534 58.000 -0.012 0.000 1.195 50 F CB -0.089 38.856 39.000 -0.092 0.000 1.056 50 F HN 0.119 nan 8.300 nan 0.000 0.562 51 F N 5.275 125.248 119.950 0.040 0.000 2.635 51 F HA 0.083 4.610 4.527 -0.000 0.000 0.379 51 F C -1.160 174.650 175.800 0.016 0.000 1.094 51 F CA -1.554 56.452 58.000 0.010 0.000 1.300 51 F CB 0.591 39.577 39.000 -0.025 0.000 1.035 51 F HN -0.137 nan 8.300 nan 0.000 0.581 52 P HA 0.209 nan 4.420 nan 0.000 0.253 52 P C -0.039 176.968 177.300 -0.489 0.000 1.459 52 P CA 0.030 62.385 63.100 -1.242 0.000 0.908 52 P CB -0.092 30.916 31.700 -1.153 0.000 1.470 53 G N 0.309 108.982 108.800 -0.212 0.000 2.477 53 G HA2 0.331 4.291 3.960 -0.000 0.000 0.304 53 G HA3 0.331 4.291 3.960 -0.000 0.000 0.304 53 G C -0.145 174.702 174.900 -0.089 0.000 1.175 53 G CA -0.547 44.480 45.100 -0.122 0.000 0.907 53 G HN -0.034 nan 8.290 nan 0.000 0.509 54 K N -0.428 119.894 120.400 -0.129 0.000 2.117 54 K HA 0.249 4.569 4.320 -0.000 0.000 0.240 54 K C 0.224 176.655 176.600 -0.282 0.000 1.031 54 K CA -0.476 55.719 56.287 -0.153 0.000 0.909 54 K CB 0.888 33.297 32.500 -0.150 0.000 1.097 54 K HN 0.247 nan 8.250 nan 0.000 0.492 55 L N 3.270 124.271 121.223 -0.371 0.000 2.513 55 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 55 L C -1.111 175.286 176.870 -0.789 0.000 1.187 55 L CA -1.058 53.323 54.840 -0.765 0.000 0.895 55 L CB -0.006 41.593 42.059 -0.766 0.000 1.147 55 L HN 0.461 nan 8.230 nan 0.000 0.483 56 P HA -0.061 nan 4.420 nan 0.000 0.237 56 P C -0.300 176.814 177.300 -0.309 0.000 1.178 56 P CA 0.716 63.475 63.100 -0.569 0.000 0.766 56 P CB 0.007 31.372 31.700 -0.558 0.000 0.876 57 F N -0.401 119.442 119.950 -0.179 0.000 2.561 57 F HA 0.820 5.347 4.527 -0.000 0.000 0.321 57 F C -2.802 172.947 175.800 -0.085 0.000 1.065 57 F CA -3.876 54.072 58.000 -0.088 0.000 0.934 57 F CB -0.269 38.702 39.000 -0.049 0.000 1.215 57 F HN -0.357 nan 8.300 nan 0.000 0.471 58 P HA 0.337 nan 4.420 nan 0.000 0.276 58 P C -0.699 176.655 177.300 0.090 0.000 1.252 58 P CA -0.307 62.843 63.100 0.083 0.000 0.802 58 P CB 2.116 33.865 31.700 0.081 0.000 1.035 62 V N 5.118 124.869 119.914 -0.273 0.000 2.381 62 V HA -0.009 4.111 4.120 -0.000 0.000 0.257 62 V C 0.643 176.438 176.094 -0.500 0.000 1.057 62 V CA 0.267 62.424 62.300 -0.239 0.000 1.013 62 V CB 0.434 32.188 31.823 -0.116 0.000 1.069 62 V HN 0.553 nan 8.190 nan 0.000 0.484 63 D N 4.091 124.268 120.400 -0.371 0.000 2.264 63 D HA 0.277 4.917 4.640 -0.000 0.000 0.250 63 D C 0.623 176.879 176.300 -0.073 0.000 1.113 63 D CA 0.028 53.879 54.000 -0.248 0.000 0.871 63 D CB 1.551 42.354 40.800 0.005 0.000 1.167 63 D HN 0.548 nan 8.370 nan 0.000 0.447 64 T N 2.789 117.332 114.554 -0.018 0.000 2.994 64 T HA 0.355 4.705 4.350 -0.000 0.000 0.322 64 T C 1.784 176.539 174.700 0.092 0.000 1.199 64 T CA 0.111 62.211 62.100 0.001 0.000 0.945 64 T CB 0.102 68.984 68.868 0.022 0.000 1.754 64 T HN 0.442 nan 8.240 nan 0.000 0.571 65 R N -1.056 119.539 120.500 0.158 0.000 2.062 65 R HA 0.280 4.620 4.340 -0.000 0.000 0.231 65 R C 0.819 177.217 176.300 0.164 0.000 1.136 65 R CA 1.906 58.102 56.100 0.160 0.000 0.948 65 R CB -1.449 28.974 30.300 0.204 0.000 0.845 65 R HN 1.049 nan 8.270 nan 0.000 0.430 66 W N -2.709 118.712 121.300 0.202 0.000 3.818 66 W HA 0.649 5.309 4.660 -0.000 0.000 0.283 66 W C -0.160 176.465 176.519 0.177 0.000 1.265 66 W CA -0.854 56.640 57.345 0.249 0.000 1.226 66 W CB -0.054 29.491 29.460 0.141 0.000 1.281 66 W HN 0.789 nan 8.180 nan 0.000 0.539 67 K N 1.379 121.895 120.400 0.193 0.000 2.354 67 K HA 0.929 5.249 4.320 -0.000 0.000 0.238 67 K C -0.039 176.562 176.600 0.001 0.000 1.068 67 K CA -0.790 55.484 56.287 -0.021 0.000 0.925 67 K CB 0.279 32.707 32.500 -0.120 0.000 1.286 67 K HN 1.026 nan 8.250 nan 0.000 0.500 68 F N 2.172 122.111 119.950 -0.017 0.000 2.635 68 F HA -0.057 4.470 4.527 -0.000 0.000 0.379 68 F C 2.154 177.991 175.800 0.061 0.000 1.094 68 F CA 0.402 58.410 58.000 0.015 0.000 1.300 68 F CB 0.621 39.593 39.000 -0.046 0.000 1.035 68 F HN 0.556 nan 8.300 nan 0.000 0.581 69 Q N 1.691 121.677 119.800 0.310 0.000 2.170 69 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 69 Q C 0.629 176.774 176.000 0.241 0.000 0.976 69 Q CA 1.113 57.095 55.803 0.298 0.000 0.858 69 Q CB -0.178 28.683 28.738 0.205 0.000 0.907 69 Q HN 0.733 nan 8.270 nan 0.000 0.433 73 R N 0.295 120.948 120.500 0.254 0.000 2.092 73 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 73 R C 2.001 178.389 176.300 0.148 0.000 1.119 73 R CA 1.893 58.095 56.100 0.169 0.000 0.970 73 R CB -0.340 30.047 30.300 0.145 0.000 0.864 73 R HN 0.300 nan 8.270 nan 0.000 0.440 74 F N 1.628 121.597 119.950 0.032 0.000 2.113 74 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 74 F C 2.563 178.380 175.800 0.029 0.000 1.103 74 F CA 1.611 59.617 58.000 0.010 0.000 1.248 74 F CB -0.176 38.809 39.000 -0.024 0.000 0.999 74 F HN -0.130 nan 8.300 nan 0.000 0.475 75 R N 0.651 121.250 120.500 0.166 0.000 2.092 75 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 75 R C 1.563 177.876 176.300 0.022 0.000 1.119 75 R CA 2.077 58.242 56.100 0.109 0.000 0.970 75 R CB -1.064 29.326 30.300 0.150 0.000 0.864 75 R HN 0.241 nan 8.270 nan 0.000 0.440 76 D N 1.126 121.557 120.400 0.052 0.000 2.104 76 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 76 D C 0.803 177.084 176.300 -0.031 0.000 0.994 76 D CA 0.991 55.012 54.000 0.034 0.000 0.830 76 D CB -0.173 40.666 40.800 0.065 0.000 0.959 76 D HN 0.355 nan 8.370 nan 0.000 0.452 80 E N 0.722 120.888 120.200 -0.057 0.000 2.150 80 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 80 E C 0.779 177.347 176.600 -0.054 0.000 0.985 80 E CA 1.118 57.490 56.400 -0.046 0.000 0.814 80 E CB 0.264 29.942 29.700 -0.036 0.000 0.752 80 E HN 0.549 nan 8.360 nan 0.000 0.466 84 L N 0.451 121.639 121.223 -0.059 0.000 2.421 84 L HA 0.472 4.812 4.340 -0.000 0.000 0.263 84 L C -0.377 176.469 176.870 -0.039 0.000 1.122 84 L CA -0.621 54.180 54.840 -0.065 0.000 0.804 84 L CB 1.567 43.572 42.059 -0.089 0.000 1.150 84 L HN 0.140 nan 8.230 nan 0.000 0.457 85 D N 2.905 123.284 120.400 -0.035 0.000 2.467 85 D HA 0.284 4.924 4.640 -0.000 0.000 0.220 85 D C -0.910 175.402 176.300 0.020 0.000 1.103 85 D CA -0.155 53.843 54.000 -0.002 0.000 0.886 85 D CB 0.534 41.332 40.800 -0.003 0.000 1.025 85 D HN 0.210 nan 8.370 nan 0.000 0.514 86 L N 4.625 125.872 121.223 0.040 0.000 2.296 86 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 86 L C -0.688 176.245 176.870 0.104 0.000 1.023 86 L CA -0.659 54.227 54.840 0.078 0.000 0.812 86 L CB 0.944 43.059 42.059 0.093 0.000 1.223 86 L HN 0.316 nan 8.230 nan 0.000 0.421 87 I N 4.147 124.786 120.570 0.115 0.000 2.336 87 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 87 I C -0.082 176.142 176.117 0.179 0.000 0.991 87 I CA -0.302 61.078 61.300 0.134 0.000 1.227 87 I CB 1.704 39.751 38.000 0.079 0.000 1.366 87 I HN 0.541 nan 8.210 nan 0.000 0.466 88 T N 4.508 119.177 114.554 0.191 0.000 2.867 88 T HA 0.348 4.698 4.350 -0.000 0.000 0.282 88 T C -0.618 174.206 174.700 0.207 0.000 1.000 88 T CA -0.437 61.784 62.100 0.201 0.000 1.042 88 T CB 1.000 69.982 68.868 0.190 0.000 0.973 88 T HN 0.437 nan 8.240 nan 0.000 0.465 89 H N 1.574 120.676 119.070 0.053 0.000 2.759 89 H HA 0.667 5.223 4.556 -0.000 0.000 0.354 89 H C -1.736 173.590 175.328 -0.002 0.000 1.074 89 H CA -0.762 55.313 56.048 0.044 0.000 1.226 89 H CB 1.622 31.421 29.762 0.062 0.000 1.648 89 H HN 0.570 nan 8.280 nan 0.000 0.529 90 I N 5.890 126.231 120.570 -0.382 0.000 2.710 90 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 90 I C -1.837 174.113 176.117 -0.278 0.000 1.318 90 I CA -0.357 60.818 61.300 -0.209 0.000 1.045 90 I CB 1.587 39.538 38.000 -0.081 0.000 1.307 90 I HN 0.746 nan 8.210 nan 0.000 0.424 107 A N 2.358 125.212 122.820 0.057 0.000 1.850 107 A HA 0.132 4.452 4.320 -0.000 0.000 0.212 107 A C 1.834 179.446 177.584 0.047 0.000 1.208 107 A CA 1.128 53.190 52.037 0.042 0.000 0.609 107 A CB -0.242 18.775 19.000 0.029 0.000 0.860 107 A HN 0.369 nan 8.150 nan 0.000 0.448 108 K N -1.383 119.052 120.400 0.058 0.000 2.007 108 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 108 K C 2.136 178.782 176.600 0.077 0.000 1.047 108 K CA 1.364 57.685 56.287 0.057 0.000 0.937 108 K CB -0.403 32.130 32.500 0.056 0.000 0.718 108 K HN 0.613 nan 8.250 nan 0.000 0.438 109 H N 1.145 120.216 119.070 0.002 0.000 2.265 109 H HA -0.149 4.407 4.556 -0.000 0.000 0.293 109 H C 1.738 177.067 175.328 0.002 0.000 1.089 109 H CA 2.643 58.691 56.048 0.001 0.000 1.244 109 H CB -0.453 29.309 29.762 -0.000 0.000 1.355 109 H HN 0.100 nan 8.280 nan 0.000 0.485 110 T N -0.351 114.202 114.554 -0.002 0.000 2.788 110 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 110 T C 1.663 176.323 174.700 -0.067 0.000 1.044 110 T CA 1.413 63.476 62.100 -0.062 0.000 1.139 110 T CB -0.381 68.494 68.868 0.012 0.000 0.867 110 T HN 0.426 nan 8.240 nan 0.000 0.454 111 D N 0.926 121.306 120.400 -0.032 0.000 2.097 111 D HA -0.013 4.626 4.640 -0.000 0.000 0.195 111 D C 0.893 177.169 176.300 -0.040 0.000 0.989 111 D CA 0.626 54.612 54.000 -0.024 0.000 0.827 111 D CB -0.306 40.491 40.800 -0.004 0.000 0.966 111 D HN 0.385 nan 8.370 nan 0.000 0.456 115 T N 2.418 116.945 114.554 -0.045 0.000 2.652 115 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 115 T C 1.489 176.158 174.700 -0.052 0.000 1.039 115 T CA 1.482 63.563 62.100 -0.032 0.000 1.153 115 T CB -0.153 68.703 68.868 -0.019 0.000 0.863 115 T HN 0.161 nan 8.240 nan 0.000 0.428 116 E N 0.776 120.947 120.200 -0.049 0.000 2.107 116 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 116 E C 2.608 179.184 176.600 -0.040 0.000 0.982 116 E CA 0.971 57.340 56.400 -0.052 0.000 0.809 116 E CB -0.839 28.843 29.700 -0.030 0.000 0.756 116 E HN 0.570 nan 8.360 nan 0.000 0.459 117 G N 1.648 110.443 108.800 -0.009 0.000 2.421 117 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 117 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 117 G C 1.629 176.471 174.900 -0.096 0.000 1.171 117 G CA 0.895 46.032 45.100 0.063 0.000 0.775 117 G HN 0.259 nan 8.290 nan 0.000 0.543 118 L N 0.747 121.913 121.223 -0.095 0.000 2.046 118 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 118 L C 2.624 179.410 176.870 -0.141 0.000 1.077 118 L CA 2.415 57.184 54.840 -0.118 0.000 0.747 118 L CB -0.559 41.467 42.059 -0.055 0.000 0.896 118 L HN 0.232 nan 8.230 nan 0.000 0.432 119 K N -0.976 119.318 120.400 -0.178 0.000 2.063 119 K HA -0.265 4.054 4.320 -0.000 0.000 0.208 119 K C 2.258 178.727 176.600 -0.218 0.000 1.048 119 K CA 1.984 58.073 56.287 -0.329 0.000 0.928 119 K CB -0.175 32.083 32.500 -0.402 0.000 0.713 119 K HN 0.548 nan 8.250 nan 0.000 0.442 120 Q N -0.422 119.281 119.800 -0.163 0.000 2.123 120 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 120 Q C 1.837 177.732 176.000 -0.176 0.000 0.966 120 Q CA 1.124 56.867 55.803 -0.100 0.000 0.845 120 Q CB -0.031 28.732 28.738 0.042 0.000 0.907 120 Q HN 0.404 nan 8.270 nan 0.000 0.439 121 A N 0.684 123.227 122.820 -0.462 0.000 1.933 121 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 121 A C 1.984 179.619 177.584 0.084 0.000 1.175 121 A CA 0.981 52.774 52.037 -0.406 0.000 0.628 121 A CB -0.577 18.084 19.000 -0.564 0.000 0.814 121 A HN 0.420 nan 8.150 nan 0.000 0.444 122 L N -0.659 120.607 121.223 0.072 0.000 2.141 122 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 122 L C 1.938 178.864 176.870 0.093 0.000 1.094 122 L CA 1.184 56.150 54.840 0.210 0.000 0.763 122 L CB -0.466 41.707 42.059 0.191 0.000 0.908 122 L HN 0.313 nan 8.230 nan 0.000 0.437 123 D N 0.018 120.432 120.400 0.023 0.000 2.123 123 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 123 D C 2.105 178.365 176.300 -0.067 0.000 0.976 123 D CA 0.972 54.965 54.000 -0.012 0.000 0.831 123 D CB 0.111 40.902 40.800 -0.016 0.000 0.974 123 D HN 0.188 nan 8.370 nan 0.000 0.469 124 K N 0.001 120.350 120.400 -0.084 0.000 2.097 124 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 124 K C 1.762 178.138 176.600 -0.374 0.000 1.049 124 K CA 1.150 57.316 56.287 -0.202 0.000 0.933 124 K CB 0.152 32.528 32.500 -0.207 0.000 0.717 124 K HN 0.292 nan 8.250 nan 0.000 0.442 125 H N -2.088 116.799 119.070 -0.305 0.000 2.582 125 H HA 0.138 4.694 4.556 -0.000 0.000 0.269 125 H C 0.941 175.896 175.328 -0.622 0.000 0.962 125 H CA 0.871 56.573 56.048 -0.575 0.000 1.230 125 H CB 1.101 30.191 29.762 -1.120 0.000 1.445 125 H HN 0.451 nan 8.280 nan 0.000 0.528 126 G N 1.367 109.958 108.800 -0.348 0.000 2.165 126 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 126 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 126 G C -0.430 174.395 174.900 -0.125 0.000 1.035 126 G CA -0.327 44.662 45.100 -0.185 0.000 0.744 126 G HN 0.095 nan 8.290 nan 0.000 0.501 127 F N 1.246 121.229 119.950 0.054 0.000 2.484 127 F HA 0.386 4.913 4.527 -0.000 0.000 0.360 127 F C 1.474 177.266 175.800 -0.012 0.000 1.101 127 F CA -0.402 57.601 58.000 0.004 0.000 1.251 127 F CB 0.917 39.890 39.000 -0.045 0.000 1.132 127 F HN 0.223 nan 8.300 nan 0.000 0.570 128 D N 0.219 120.735 120.400 0.194 0.000 2.398 128 D HA 0.355 4.995 4.640 -0.000 0.000 0.210 128 D C -0.077 176.168 176.300 -0.091 0.000 1.094 128 D CA 0.118 54.197 54.000 0.131 0.000 0.839 128 D CB 0.192 41.147 40.800 0.259 0.000 0.963 128 D HN 0.393 nan 8.370 nan 0.000 0.506 129 A N -0.149 122.489 122.820 -0.303 0.000 2.520 129 A HA 0.777 5.097 4.320 -0.000 0.000 0.298 129 A C -1.489 175.642 177.584 -0.756 0.000 1.051 129 A CA -0.447 51.122 52.037 -0.780 0.000 0.690 129 A CB 1.910 20.153 19.000 -1.262 0.000 1.281 129 A HN 0.378 nan 8.150 nan 0.000 0.402 130 A N 1.373 123.678 122.820 -0.859 0.000 2.375 130 A HA 0.717 5.037 4.320 -0.000 0.000 0.295 130 A C -1.170 175.924 177.584 -0.816 0.000 1.066 130 A CA -0.398 51.206 52.037 -0.721 0.000 0.722 130 A CB 0.398 19.137 19.000 -0.435 0.000 1.206 130 A HN 0.755 nan 8.150 nan 0.000 0.435 131 F N 2.085 121.712 119.950 -0.538 0.000 2.444 131 F HA 0.485 5.012 4.527 -0.000 0.000 0.360 131 F C 1.275 176.869 175.800 -0.345 0.000 1.106 131 F CA 0.448 58.155 58.000 -0.489 0.000 1.170 131 F CB 1.591 40.325 39.000 -0.444 0.000 1.113 131 F HN 0.647 nan 8.300 nan 0.000 0.521 132 G N 1.376 110.058 108.800 -0.197 0.000 2.416 132 G HA2 0.458 4.418 3.960 -0.000 0.000 0.329 132 G HA3 0.458 4.418 3.960 -0.000 0.000 0.329 132 G C 0.495 175.503 174.900 0.179 0.000 1.173 132 G CA -0.766 44.350 45.100 0.025 0.000 0.929 132 G HN 0.820 nan 8.290 nan 0.000 0.475 133 G N 0.158 109.031 108.800 0.122 0.000 3.371 133 G HA2 0.454 4.413 3.960 -0.000 0.000 0.248 133 G HA3 0.454 4.413 3.960 -0.000 0.000 0.248 133 G C 0.812 175.736 174.900 0.039 0.000 1.161 133 G CA 0.649 45.776 45.100 0.045 0.000 0.796 133 G HN 0.995 nan 8.290 nan 0.000 0.539 134 A N 0.592 123.479 122.820 0.111 0.000 2.498 134 A HA 0.614 4.934 4.320 -0.000 0.000 0.239 134 A C 0.534 178.060 177.584 -0.097 0.000 1.068 134 A CA -0.003 51.993 52.037 -0.069 0.000 0.766 134 A CB 0.447 19.280 19.000 -0.278 0.000 1.003 134 A HN 0.422 nan 8.150 nan 0.000 0.497 135 R N 0.702 121.147 120.500 -0.092 0.000 2.732 135 R HA 0.384 4.724 4.340 -0.000 0.000 0.278 135 R C 0.737 176.999 176.300 -0.064 0.000 0.976 135 R CA -0.888 55.190 56.100 -0.036 0.000 0.963 135 R CB 1.506 31.817 30.300 0.017 0.000 1.150 135 R HN 0.809 nan 8.270 nan 0.000 0.478 136 R N 0.885 121.371 120.500 -0.023 0.000 2.189 136 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 136 R C 0.889 177.180 176.300 -0.014 0.000 1.092 136 R CA 1.436 57.517 56.100 -0.032 0.000 0.989 136 R CB 0.054 30.357 30.300 0.005 0.000 0.876 136 R HN 0.663 nan 8.270 nan 0.000 0.457 137 D N 0.088 120.496 120.400 0.013 0.000 2.340 137 D HA -0.080 4.560 4.640 -0.000 0.000 0.220 137 D C 0.982 177.290 176.300 0.014 0.000 1.039 137 D CA 0.398 54.411 54.000 0.021 0.000 0.866 137 D CB 0.097 40.924 40.800 0.046 0.000 0.913 137 D HN 0.228 nan 8.370 nan 0.000 0.523 138 E N 0.178 120.376 120.200 -0.004 0.000 2.107 138 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 138 E C 0.848 177.439 176.600 -0.015 0.000 0.982 138 E CA 1.344 57.741 56.400 -0.006 0.000 0.809 138 E CB 0.198 29.883 29.700 -0.025 0.000 0.756 138 E HN 0.582 nan 8.360 nan 0.000 0.459 139 E N 0.500 120.679 120.200 -0.034 0.000 2.340 139 E HA 0.276 4.625 4.350 -0.000 0.000 0.273 139 E C -0.117 176.461 176.600 -0.036 0.000 0.891 139 E CA -0.617 55.762 56.400 -0.035 0.000 0.757 139 E CB 1.120 30.789 29.700 -0.052 0.000 1.231 139 E HN -0.178 nan 8.360 nan 0.000 0.439 140 K N 0.269 120.653 120.400 -0.027 0.000 2.044 140 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 140 K C 2.453 179.034 176.600 -0.033 0.000 1.049 140 K CA 2.348 58.621 56.287 -0.022 0.000 0.927 140 K CB -0.267 32.224 32.500 -0.016 0.000 0.713 140 K HN 0.648 nan 8.250 nan 0.000 0.443 141 S N 0.583 116.255 115.700 -0.047 0.000 2.400 141 S HA -0.160 4.310 4.470 -0.000 0.000 0.232 141 S C 1.778 176.334 174.600 -0.074 0.000 1.025 141 S CA 0.765 58.928 58.200 -0.062 0.000 0.993 141 S CB -0.304 62.846 63.200 -0.083 0.000 0.808 141 S HN 0.178 nan 8.310 nan 0.000 0.478 142 R N 1.468 121.916 120.500 -0.086 0.000 2.303 142 R HA 0.084 4.423 4.340 -0.000 0.000 0.225 142 R C 2.470 178.735 176.300 -0.059 0.000 1.114 142 R CA 0.928 56.965 56.100 -0.105 0.000 1.007 142 R CB -1.036 29.190 30.300 -0.125 0.000 0.861 142 R HN 0.653 nan 8.270 nan 0.000 0.471 143 A N 1.446 124.246 122.820 -0.032 0.000 1.933 143 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 143 A C 1.715 179.304 177.584 0.008 0.000 1.175 143 A CA 1.405 53.438 52.037 -0.007 0.000 0.628 143 A CB -0.072 18.927 19.000 -0.002 0.000 0.814 143 A HN 0.120 nan 8.150 nan 0.000 0.444 144 K N 0.636 121.040 120.400 0.006 0.000 2.417 144 K HA 0.158 4.478 4.320 -0.000 0.000 0.196 144 K C 0.009 176.642 176.600 0.055 0.000 1.023 144 K CA -0.025 56.282 56.287 0.033 0.000 1.122 144 K CB 0.328 32.849 32.500 0.036 0.000 0.850 144 K HN 0.379 nan 8.250 nan 0.000 0.521 145 E N 1.152 121.367 120.200 0.025 0.000 2.383 145 E HA 0.118 4.468 4.350 -0.000 0.000 0.264 145 E C -0.102 176.571 176.600 0.123 0.000 1.050 145 E CA 0.134 56.560 56.400 0.043 0.000 0.896 145 E CB 0.865 30.523 29.700 -0.070 0.000 0.982 145 E HN 0.096 nan 8.360 nan 0.000 0.424 146 R N 0.604 121.231 120.500 0.211 0.000 2.691 146 R HA 0.263 4.603 4.340 -0.000 0.000 0.259 146 R C 1.526 178.038 176.300 0.352 0.000 1.048 146 R CA -0.655 55.613 56.100 0.281 0.000 1.086 146 R CB 0.864 31.361 30.300 0.328 0.000 1.166 146 R HN 0.218 nan 8.270 nan 0.000 0.526 147 V N 0.580 120.729 119.914 0.391 0.000 2.358 147 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 147 V C 0.185 176.441 176.094 0.270 0.000 1.047 147 V CA 1.441 63.958 62.300 0.362 0.000 1.035 147 V CB -0.305 31.695 31.823 0.295 0.000 0.658 147 V HN 0.476 nan 8.190 nan 0.000 0.452 148 Y N 0.101 120.436 120.300 0.058 0.000 2.326 148 Y HA 0.536 5.086 4.550 -0.000 0.000 0.337 148 Y C 0.440 176.302 175.900 -0.064 0.000 1.023 148 Y CA -0.799 57.202 58.100 -0.164 0.000 1.143 148 Y CB 1.489 39.850 38.460 -0.165 0.000 1.183 148 Y HN -0.040 nan 8.280 nan 0.000 0.485 149 S N 5.247 120.884 115.700 -0.105 0.000 2.667 149 S HA 0.526 4.995 4.470 -0.000 0.000 0.304 149 S C -1.116 173.467 174.600 -0.027 0.000 1.135 149 S CA -0.594 57.695 58.200 0.149 0.000 1.125 149 S CB -0.463 62.922 63.200 0.309 0.000 0.996 149 S HN 0.405 nan 8.310 nan 0.000 0.474 150 F N 4.918 124.961 119.950 0.155 0.000 2.438 150 F HA 0.504 5.031 4.527 -0.000 0.000 0.356 150 F C 1.250 177.054 175.800 0.006 0.000 1.099 150 F CA -0.424 57.607 58.000 0.051 0.000 1.185 150 F CB 0.714 39.730 39.000 0.027 0.000 1.115 150 F HN 0.261 nan 8.300 nan 0.000 0.526 151 R N 1.899 122.460 120.500 0.101 0.000 2.664 151 R HA 0.322 4.662 4.340 -0.000 0.000 0.286 151 R C -0.618 175.698 176.300 0.027 0.000 0.967 151 R CA -1.012 55.094 56.100 0.010 0.000 0.933 151 R CB 1.419 31.600 30.300 -0.198 0.000 1.146 151 R HN 0.695 nan 8.270 nan 0.000 0.468 152 D N -0.584 119.829 120.400 0.021 0.000 2.478 152 D HA 0.075 4.715 4.640 -0.000 0.000 0.274 152 D C 0.988 177.318 176.300 0.049 0.000 1.234 152 D CA -0.556 53.467 54.000 0.038 0.000 1.069 152 D CB 0.336 41.155 40.800 0.031 0.000 1.113 152 D HN 0.233 nan 8.370 nan 0.000 0.571 153 S N -1.076 114.658 115.700 0.056 0.000 2.348 153 S HA -0.216 4.254 4.470 -0.000 0.000 0.221 153 S C 1.574 176.230 174.600 0.094 0.000 1.033 153 S CA 1.605 59.845 58.200 0.067 0.000 1.010 153 S CB -0.639 62.591 63.200 0.050 0.000 0.891 153 S HN 0.587 nan 8.310 nan 0.000 0.442 154 K N -0.631 119.823 120.400 0.090 0.000 2.551 154 K HA -0.019 4.300 4.320 -0.000 0.000 0.192 154 K C 0.780 177.498 176.600 0.197 0.000 1.027 154 K CA 1.101 57.455 56.287 0.112 0.000 1.059 154 K CB -0.304 32.242 32.500 0.078 0.000 0.831 154 K HN 0.618 nan 8.250 nan 0.000 0.508 155 H N -0.753 118.349 119.070 0.053 0.000 3.829 155 H HA -0.121 4.435 4.556 -0.000 0.000 0.153 155 H C -0.081 175.302 175.328 0.092 0.000 0.816 155 H CA 0.932 57.017 56.048 0.062 0.000 1.249 155 H CB -0.536 29.253 29.762 0.046 0.000 0.854 155 H HN 0.343 nan 8.280 nan 0.000 0.467 156 R N 0.430 121.018 120.500 0.147 0.000 2.726 156 R HA 0.246 4.586 4.340 -0.000 0.000 0.272 156 R C -0.715 175.693 176.300 0.180 0.000 1.097 156 R CA 0.441 56.641 56.100 0.166 0.000 1.198 156 R CB 0.209 30.597 30.300 0.146 0.000 1.114 156 R HN 0.239 nan 8.270 nan 0.000 0.550 157 W N 3.020 124.340 121.300 0.034 0.000 2.391 157 W HA 0.364 5.024 4.660 -0.000 0.000 0.311 157 W C -1.174 175.375 176.519 0.051 0.000 1.087 157 W CA -0.399 56.972 57.345 0.044 0.000 1.209 157 W CB 1.217 30.705 29.460 0.048 0.000 1.273 157 W HN 0.419 nan 8.180 nan 0.000 0.482 158 D N 7.322 127.396 120.400 -0.543 0.000 2.629 158 D HA 0.200 4.840 4.640 -0.000 0.000 0.250 158 D C -1.719 174.010 176.300 -0.952 0.000 1.126 158 D CA -1.533 52.140 54.000 -0.544 0.000 0.852 158 D CB 2.620 43.271 40.800 -0.249 0.000 1.335 158 D HN 0.076 nan 8.370 nan 0.000 0.518 159 P HA -0.139 nan 4.420 nan 0.000 0.215 159 P C 1.163 178.261 177.300 -0.337 0.000 1.157 159 P CA 1.188 63.925 63.100 -0.605 0.000 0.874 159 P CB 0.506 32.098 31.700 -0.180 0.000 0.790 160 K N -1.238 119.017 120.400 -0.242 0.000 2.365 160 K HA -0.025 4.295 4.320 -0.000 0.000 0.199 160 K C 1.579 178.066 176.600 -0.189 0.000 1.045 160 K CA 0.509 56.697 56.287 -0.164 0.000 0.962 160 K CB -0.618 31.812 32.500 -0.116 0.000 0.759 160 K HN 0.124 nan 8.250 nan 0.000 0.469 161 N N 1.146 119.695 118.700 -0.252 0.000 2.463 161 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 161 N C -0.053 175.292 175.510 -0.273 0.000 1.078 161 N CA 0.381 53.279 53.050 -0.254 0.000 0.902 161 N CB 0.417 38.772 38.487 -0.220 0.000 0.970 161 N HN 0.153 nan 8.380 nan 0.000 0.451 162 Q N 0.759 120.431 119.800 -0.213 0.000 2.299 162 Q HA 0.235 4.575 4.340 -0.000 0.000 0.246 162 Q C -0.240 175.738 176.000 -0.036 0.000 0.935 162 Q CA 0.206 55.993 55.803 -0.027 0.000 0.887 162 Q CB 1.165 29.932 28.738 0.049 0.000 1.223 162 Q HN 0.127 nan 8.270 nan 0.000 0.439 163 R N 1.735 122.266 120.500 0.051 0.000 2.637 163 R HA 0.502 4.842 4.340 -0.000 0.000 0.291 163 R C -2.302 174.041 176.300 0.071 0.000 0.963 163 R CA -1.862 54.241 56.100 0.006 0.000 0.901 163 R CB 0.895 31.159 30.300 -0.060 0.000 1.160 163 R HN 0.339 nan 8.270 nan 0.000 0.457 164 P HA 0.010 nan 4.420 nan 0.000 0.267 164 P C -1.074 176.214 177.300 -0.019 0.000 1.205 164 P CA -0.038 63.062 63.100 -0.001 0.000 0.765 164 P CB 0.576 32.248 31.700 -0.047 0.000 0.828 165 E N 2.378 122.570 120.200 -0.013 0.000 2.055 165 E HA 0.177 4.527 4.350 -0.000 0.000 0.274 165 E C 0.584 177.058 176.600 -0.210 0.000 0.949 165 E CA -0.308 56.046 56.400 -0.077 0.000 0.775 165 E CB 0.658 30.410 29.700 0.086 0.000 1.097 165 E HN 0.373 nan 8.360 nan 0.000 0.404 166 L N 1.980 123.019 121.223 -0.306 0.000 2.051 166 L HA 0.079 4.419 4.340 -0.000 0.000 0.202 166 L C 1.517 178.021 176.870 -0.611 0.000 1.097 166 L CA 0.949 55.457 54.840 -0.554 0.000 0.762 166 L CB -0.105 41.530 42.059 -0.705 0.000 0.913 166 L HN 0.567 nan 8.230 nan 0.000 0.447 167 W N 0.047 121.236 121.300 -0.185 0.000 4.339 167 W HA 0.145 4.805 4.660 -0.000 0.000 0.547 167 W C 1.188 177.580 176.519 -0.213 0.000 3.316 167 W CA -0.121 57.134 57.345 -0.150 0.000 1.224 167 W CB -0.441 28.955 29.460 -0.107 0.000 2.202 167 W HN 0.017 nan 8.180 nan 0.000 0.395 168 N N -0.219 118.535 118.700 0.090 0.000 2.282 168 N HA 0.150 4.890 4.740 -0.000 0.000 0.240 168 N C -0.708 174.795 175.510 -0.013 0.000 1.182 168 N CA -0.163 52.867 53.050 -0.033 0.000 0.874 168 N CB 1.121 39.602 38.487 -0.009 0.000 1.126 168 N HN -0.267 nan 8.380 nan 0.000 0.516 169 V N 1.723 121.593 119.914 -0.074 0.000 2.461 169 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 169 V C -0.651 175.282 176.094 -0.269 0.000 1.047 169 V CA -0.106 62.196 62.300 0.005 0.000 0.955 169 V CB -0.290 31.610 31.823 0.129 0.000 0.988 169 V HN 0.161 nan 8.190 nan 0.000 0.471 170 Y N 2.666 123.005 120.300 0.065 0.000 2.446 170 Y HA 0.446 4.996 4.550 -0.000 0.000 0.345 170 Y C 0.325 176.148 175.900 -0.129 0.000 0.984 170 Y CA -0.973 57.041 58.100 -0.144 0.000 1.058 170 Y CB 1.645 39.879 38.460 -0.377 0.000 1.220 170 Y HN 0.556 nan 8.280 nan 0.000 0.455 171 N N 1.061 119.763 118.700 0.005 0.000 2.439 171 N HA 0.262 5.001 4.740 -0.000 0.000 0.249 171 N C 0.345 175.996 175.510 0.235 0.000 1.003 171 N CA -0.116 52.981 53.050 0.079 0.000 0.942 171 N CB 1.405 39.916 38.487 0.041 0.000 1.115 171 N HN 0.951 nan 8.380 nan 0.000 0.505 172 G N 2.250 111.211 108.800 0.269 0.000 3.159 172 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.232 172 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.232 172 G C 0.148 175.151 174.900 0.171 0.000 1.116 172 G CA -0.358 45.017 45.100 0.459 0.000 0.767 172 G HN 0.474 nan 8.290 nan 0.000 0.547 173 N N 1.048 119.802 118.700 0.091 0.000 2.386 173 N HA 0.165 4.905 4.740 -0.000 0.000 0.273 173 N C -0.636 174.910 175.510 0.060 0.000 1.331 173 N CA 0.421 53.474 53.050 0.006 0.000 0.891 173 N CB 1.553 40.031 38.487 -0.016 0.000 1.139 173 N HN 0.015 nan 8.380 nan 0.000 0.487 174 V N 3.040 122.977 119.914 0.038 0.000 2.914 174 V HA 0.393 4.513 4.120 -0.000 0.000 0.314 174 V C -0.206 175.919 176.094 0.053 0.000 1.084 174 V CA -0.951 61.424 62.300 0.125 0.000 0.963 174 V CB 2.214 34.210 31.823 0.288 0.000 1.025 174 V HN 0.569 nan 8.190 nan 0.000 0.432 175 N N 2.234 120.972 118.700 0.063 0.000 2.434 175 N HA 0.350 5.090 4.740 -0.000 0.000 0.266 175 N C -0.707 174.831 175.510 0.047 0.000 1.223 175 N CA -0.480 52.591 53.050 0.036 0.000 0.972 175 N CB 0.678 39.179 38.487 0.023 0.000 1.207 175 N HN 0.546 nan 8.380 nan 0.000 0.525 176 K N 0.431 120.849 120.400 0.031 0.000 2.402 176 K HA 0.225 4.544 4.320 -0.000 0.000 0.285 176 K C 0.783 177.408 176.600 0.041 0.000 1.054 176 K CA 0.189 56.496 56.287 0.033 0.000 1.001 176 K CB 0.036 32.548 32.500 0.020 0.000 0.946 176 K HN 0.818 nan 8.250 nan 0.000 0.473 177 G N 2.461 111.292 108.800 0.052 0.000 2.175 177 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 177 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 177 G C -0.211 174.730 174.900 0.070 0.000 0.982 177 G CA -0.277 44.856 45.100 0.055 0.000 0.641 177 G HN 0.626 nan 8.290 nan 0.000 0.527 178 E N 0.715 120.966 120.200 0.085 0.000 2.231 178 E HA 0.597 4.946 4.350 -0.000 0.000 0.277 178 E C 0.229 176.906 176.600 0.129 0.000 0.999 178 E CA 0.155 56.617 56.400 0.104 0.000 0.827 178 E CB 1.586 31.361 29.700 0.125 0.000 1.101 178 E HN 0.499 nan 8.360 nan 0.000 0.393 179 S N 2.117 117.864 115.700 0.079 0.000 2.632 179 S HA 0.743 5.213 4.470 -0.000 0.000 0.289 179 S C -0.470 174.068 174.600 -0.104 0.000 1.115 179 S CA -0.930 57.276 58.200 0.010 0.000 0.889 179 S CB 1.067 64.248 63.200 -0.032 0.000 1.116 179 S HN 0.554 nan 8.310 nan 0.000 0.486 180 I N -1.251 119.129 120.570 -0.318 0.000 2.957 180 I HA 0.781 4.951 4.170 -0.000 0.000 0.310 180 I C -0.955 174.791 176.117 -0.619 0.000 1.063 180 I CA -1.281 59.694 61.300 -0.542 0.000 1.033 180 I CB 1.909 39.398 38.000 -0.851 0.000 1.230 180 I HN 0.448 nan 8.210 nan 0.000 0.447 181 R N 3.218 123.341 120.500 -0.628 0.000 2.437 181 R HA 0.622 4.962 4.340 -0.000 0.000 0.310 181 R C -1.299 174.340 176.300 -1.102 0.000 0.955 181 R CA -0.853 54.782 56.100 -0.775 0.000 0.851 181 R CB 1.846 31.834 30.300 -0.519 0.000 1.161 181 R HN 0.608 nan 8.270 nan 0.000 0.446 182 V N 3.274 122.440 119.914 -1.247 0.000 2.459 182 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 182 V C -0.336 175.187 176.094 -0.951 0.000 1.029 182 V CA -0.751 60.898 62.300 -1.085 0.000 0.874 182 V CB 1.308 32.511 31.823 -1.032 0.000 0.985 182 V HN 0.536 nan 8.190 nan 0.000 0.438 183 F N 4.329 124.187 119.950 -0.153 0.000 2.453 183 F HA 0.404 4.931 4.527 -0.000 0.000 0.358 183 F C -1.787 173.998 175.800 -0.025 0.000 1.129 183 F CA -1.915 56.046 58.000 -0.065 0.000 1.200 183 F CB 1.422 40.396 39.000 -0.044 0.000 1.431 183 F HN 0.368 nan 8.300 nan 0.000 0.503 184 P HA -0.160 nan 4.420 nan 0.000 0.219 184 P C 1.214 178.560 177.300 0.077 0.000 1.146 184 P CA 1.151 64.280 63.100 0.049 0.000 0.808 184 P CB 0.272 31.937 31.700 -0.059 0.000 0.779 185 L N -0.951 120.282 121.223 0.016 0.000 2.628 185 L HA 0.100 4.440 4.340 -0.000 0.000 0.229 185 L C 1.911 178.890 176.870 0.182 0.000 1.137 185 L CA 0.743 55.538 54.840 -0.076 0.000 0.909 185 L CB -1.385 40.486 42.059 -0.313 0.000 1.137 185 L HN -0.035 nan 8.230 nan 0.000 0.470 186 S N -1.235 114.587 115.700 0.202 0.000 2.419 186 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 186 S C 1.653 176.366 174.600 0.187 0.000 1.019 186 S CA 1.221 59.519 58.200 0.163 0.000 0.982 186 S CB -0.304 62.992 63.200 0.161 0.000 0.789 186 S HN 0.479 nan 8.310 nan 0.000 0.490 187 N N 0.057 118.915 118.700 0.264 0.000 2.422 187 N HA 0.130 4.870 4.740 -0.000 0.000 0.181 187 N C -0.606 175.002 175.510 0.164 0.000 1.080 187 N CA 0.177 53.333 53.050 0.178 0.000 0.893 187 N CB -0.045 38.511 38.487 0.116 0.000 0.973 187 N HN 0.482 nan 8.380 nan 0.000 0.456 188 W N 1.812 123.117 121.300 0.008 0.000 2.202 188 W HA 0.198 4.858 4.660 -0.000 0.000 0.332 188 W C 1.186 177.715 176.519 0.017 0.000 1.263 188 W CA -0.433 56.913 57.345 0.002 0.000 1.223 188 W CB 0.238 29.674 29.460 -0.040 0.000 1.128 188 W HN -0.182 nan 8.180 nan 0.000 0.573 189 T N -1.858 112.844 114.554 0.247 0.000 2.948 189 T HA 0.259 4.609 4.350 -0.000 0.000 0.285 189 T C 0.898 175.721 174.700 0.204 0.000 1.019 189 T CA -0.732 61.475 62.100 0.179 0.000 1.013 189 T CB 1.726 70.671 68.868 0.129 0.000 1.117 189 T HN 0.484 nan 8.240 nan 0.000 0.533 190 E N -0.304 120.002 120.200 0.176 0.000 2.114 190 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 190 E C 1.805 178.605 176.600 0.333 0.000 1.008 190 E CA 1.150 57.685 56.400 0.225 0.000 0.810 190 E CB -0.229 29.611 29.700 0.233 0.000 0.739 190 E HN 0.600 nan 8.360 nan 0.000 0.456 191 L N 1.531 122.920 121.223 0.277 0.000 2.056 191 L HA -0.158 4.181 4.340 -0.000 0.000 0.207 191 L C 1.715 178.774 176.870 0.315 0.000 1.078 191 L CA 1.735 56.747 54.840 0.286 0.000 0.749 191 L CB -0.306 41.862 42.059 0.183 0.000 0.901 191 L HN -0.059 nan 8.230 nan 0.000 0.433 192 D N -0.225 120.346 120.400 0.286 0.000 2.116 192 D HA -0.236 4.404 4.640 -0.000 0.000 0.193 192 D C 2.254 178.829 176.300 0.459 0.000 0.998 192 D CA 1.834 56.017 54.000 0.305 0.000 0.836 192 D CB -0.151 40.765 40.800 0.193 0.000 0.951 192 D HN 0.339 nan 8.370 nan 0.000 0.449 193 I N -0.007 120.809 120.570 0.410 0.000 2.127 193 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 193 I C 2.304 178.529 176.117 0.180 0.000 1.075 193 I CA 1.297 62.734 61.300 0.228 0.000 1.334 193 I CB -0.346 37.593 38.000 -0.101 0.000 1.040 193 I HN 0.117 nan 8.210 nan 0.000 0.405 194 W N -0.037 121.396 121.300 0.222 0.000 2.358 194 W HA -0.251 4.409 4.660 -0.000 0.000 0.303 194 W C 2.797 179.450 176.519 0.223 0.000 1.208 194 W CA 1.093 58.548 57.345 0.183 0.000 1.274 194 W CB -0.552 28.982 29.460 0.124 0.000 1.138 194 W HN 0.114 nan 8.180 nan 0.000 0.515 195 Q N -0.581 119.496 119.800 0.462 0.000 2.135 195 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 195 Q C 2.008 178.246 176.000 0.396 0.000 0.981 195 Q CA 1.829 57.863 55.803 0.384 0.000 0.856 195 Q CB -0.757 28.179 28.738 0.330 0.000 0.902 195 Q HN 0.478 nan 8.270 nan 0.000 0.425 196 Y N -0.299 120.169 120.300 0.280 0.000 2.220 196 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 196 Y C 1.684 177.681 175.900 0.162 0.000 1.129 196 Y CA 1.357 59.607 58.100 0.250 0.000 1.161 196 Y CB -0.054 38.663 38.460 0.428 0.000 0.997 196 Y HN 0.120 nan 8.280 nan 0.000 0.522 197 I N -0.991 119.705 120.570 0.210 0.000 2.208 197 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 197 I C 2.178 178.347 176.117 0.087 0.000 1.097 197 I CA 1.857 63.203 61.300 0.076 0.000 1.363 197 I CB -0.602 37.471 38.000 0.122 0.000 1.051 197 I HN 0.271 nan 8.210 nan 0.000 0.413 198 Y N 1.502 121.862 120.300 0.100 0.000 2.145 198 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 198 Y C 2.242 178.145 175.900 0.005 0.000 1.145 198 Y CA 1.644 59.790 58.100 0.076 0.000 1.148 198 Y CB -0.278 38.250 38.460 0.113 0.000 0.981 198 Y HN 0.001 nan 8.280 nan 0.000 0.507 199 L N -0.089 121.066 121.223 -0.114 0.000 2.156 199 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 199 L C 2.104 178.813 176.870 -0.269 0.000 1.095 199 L CA 1.047 55.750 54.840 -0.228 0.000 0.770 199 L CB -0.312 41.728 42.059 -0.031 0.000 0.914 199 L HN 0.201 nan 8.230 nan 0.000 0.439 200 E N -0.047 119.960 120.200 -0.322 0.000 2.385 200 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 200 E C 1.326 177.755 176.600 -0.286 0.000 1.013 200 E CA 0.774 56.965 56.400 -0.348 0.000 0.866 200 E CB 0.212 29.554 29.700 -0.597 0.000 0.832 200 E HN 0.393 nan 8.360 nan 0.000 0.500 201 G N 2.481 111.131 108.800 -0.250 0.000 2.272 201 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.280 201 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.280 201 G C 0.152 174.951 174.900 -0.167 0.000 1.067 201 G CA 0.158 45.155 45.100 -0.172 0.000 0.902 201 G HN 0.217 nan 8.290 nan 0.000 0.500 202 I N 1.258 121.697 120.570 -0.219 0.000 2.517 202 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 202 I C -1.351 174.745 176.117 -0.035 0.000 1.106 202 I CA -1.775 59.400 61.300 -0.209 0.000 1.402 202 I CB 0.665 38.502 38.000 -0.273 0.000 1.399 202 I HN -0.024 nan 8.210 nan 0.000 0.535 203 P HA 0.182 nan 4.420 nan 0.000 0.265 203 P C -0.753 176.669 177.300 0.204 0.000 1.193 203 P CA -0.006 63.210 63.100 0.194 0.000 0.765 203 P CB 0.668 32.532 31.700 0.274 0.000 0.823 204 I N 2.714 123.279 120.570 -0.009 0.000 2.769 204 I HA 0.222 4.392 4.170 -0.000 0.000 0.298 204 I C -1.022 174.701 176.117 -0.656 0.000 1.128 204 I CA -1.137 59.942 61.300 -0.369 0.000 1.031 204 I CB 2.227 40.135 38.000 -0.154 0.000 1.235 204 I HN -0.015 nan 8.210 nan 0.000 0.423 205 V N 9.564 128.906 119.914 -0.953 0.000 2.557 205 V HA 0.072 4.192 4.120 -0.000 0.000 0.301 205 V C -1.455 174.274 176.094 -0.608 0.000 1.026 205 V CA -0.394 61.438 62.300 -0.779 0.000 1.137 205 V CB 0.242 31.654 31.823 -0.685 0.000 0.917 205 V HN 0.770 nan 8.190 nan 0.000 0.484 206 P HA -0.141 nan 4.420 nan 0.000 0.218 206 P C 0.336 177.305 177.300 -0.553 0.000 1.147 206 P CA 1.041 63.893 63.100 -0.413 0.000 0.827 206 P CB 0.015 31.610 31.700 -0.175 0.000 0.778 207 L N -1.519 119.373 121.223 -0.552 0.000 2.410 207 L HA 0.054 4.394 4.340 -0.000 0.000 0.273 207 L C 0.831 177.330 176.870 -0.619 0.000 1.144 207 L CA -0.086 54.411 54.840 -0.571 0.000 0.863 207 L CB -0.015 41.486 42.059 -0.929 0.000 1.140 207 L HN -0.067 nan 8.230 nan 0.000 0.463 208 Y N 2.746 122.958 120.300 -0.147 0.000 2.571 208 Y HA 0.201 4.751 4.550 -0.000 0.000 0.275 208 Y C 0.043 175.974 175.900 0.051 0.000 1.179 208 Y CA -0.723 57.354 58.100 -0.038 0.000 1.242 208 Y CB -0.109 38.322 38.460 -0.047 0.000 1.126 208 Y HN 0.410 nan 8.280 nan 0.000 0.524 209 F N -1.261 118.719 119.950 0.049 0.000 2.444 209 F HA 0.830 5.357 4.527 -0.000 0.000 0.342 209 F C 0.318 176.144 175.800 0.043 0.000 1.121 209 F CA -2.404 55.625 58.000 0.048 0.000 0.997 209 F CB 0.551 39.556 39.000 0.009 0.000 1.130 209 F HN -0.100 nan 8.300 nan 0.000 0.454 210 A N 2.927 125.869 122.820 0.202 0.000 2.589 210 A HA 0.317 4.637 4.320 -0.000 0.000 0.259 210 A C 0.775 178.393 177.584 0.057 0.000 1.000 210 A CA 0.401 52.508 52.037 0.118 0.000 0.847 210 A CB -1.172 17.922 19.000 0.157 0.000 0.885 210 A HN 1.448 nan 8.150 nan 0.000 0.508 211 A N 0.000 122.784 122.820 -0.059 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 211 A CB 0.000 18.922 19.000 -0.130 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486