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 2znd_1_A DATA FIRST_RESID 25 DATA SEQUENCE QSFLWNVFQR VDKDRSGVIS DTELQQALSN GTWTPFNPVT VRSIISMFDR DATA SEQUENCE ENKAGVNFSE FTGVWKYITD WQNVFRTYDR DNSGMIDKNE LKQALSGFGY DATA SEQUENCE RLSDQFHDIL IRKFDRQGRG QIAFDDFIQG CIVLQRLTDI FRRYDTDQDG DATA SEQUENCE WIQVSYEQYL SMVFSIV 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.140 176.000 0.233 0.000 1.003 25 Q CA 0.000 55.923 55.803 0.201 0.000 1.022 25 Q CB 0.000 28.850 28.738 0.187 0.000 1.108 26 S N 0.834 116.639 115.700 0.176 0.000 2.359 26 S HA -0.141 4.311 4.470 -0.029 0.000 0.224 26 S C 1.338 176.070 174.600 0.221 0.000 1.035 26 S CA 1.606 59.922 58.200 0.194 0.000 1.018 26 S CB -0.251 63.035 63.200 0.144 0.000 0.876 26 S HN 0.395 nan 8.310 nan 0.000 0.448 27 F N 2.225 122.213 119.950 0.062 0.000 2.095 27 F HA -0.089 4.420 4.527 -0.030 0.000 0.298 27 F C 1.845 177.655 175.800 0.017 0.000 1.104 27 F CA 1.362 59.370 58.000 0.014 0.000 1.232 27 F CB -0.423 38.548 39.000 -0.049 0.000 0.987 27 F HN 0.096 nan 8.300 nan 0.000 0.475 28 L N -0.764 120.478 121.223 0.032 0.000 2.093 28 L HA -0.251 4.072 4.340 -0.029 0.000 0.208 28 L C 2.542 179.648 176.870 0.392 0.000 1.085 28 L CA 1.423 56.278 54.840 0.025 0.000 0.755 28 L CB -0.965 41.156 42.059 0.102 0.000 0.904 28 L HN 0.517 nan 8.230 nan 0.000 0.435 29 W N 1.496 122.895 121.300 0.164 0.000 2.358 29 W HA -0.261 4.382 4.660 -0.028 0.000 0.303 29 W C 2.328 178.831 176.519 -0.027 0.000 1.208 29 W CA 1.781 59.079 57.345 -0.079 0.000 1.274 29 W CB -0.234 29.030 29.460 -0.328 0.000 1.138 29 W HN 0.320 nan 8.180 nan 0.000 0.515 30 N N 0.614 119.190 118.700 -0.207 0.000 2.084 30 N HA -0.193 4.530 4.740 -0.029 0.000 0.190 30 N C 1.654 176.957 175.510 -0.345 0.000 1.030 30 N CA 2.209 55.059 53.050 -0.334 0.000 0.849 30 N CB -0.454 37.913 38.487 -0.199 0.000 1.012 30 N HN 0.026 nan 8.380 nan 0.000 0.423 31 V N 1.128 120.843 119.914 -0.332 0.000 2.255 31 V HA -0.225 3.878 4.120 -0.029 0.000 0.247 31 V C 2.167 178.135 176.094 -0.210 0.000 1.051 31 V CA 1.862 64.023 62.300 -0.231 0.000 1.018 31 V CB -0.950 30.765 31.823 -0.181 0.000 0.641 31 V HN 0.287 nan 8.190 nan 0.000 0.445 32 F N 0.889 120.648 119.950 -0.318 0.000 2.091 32 F HA -0.295 4.215 4.527 -0.028 0.000 0.299 32 F C 2.595 178.048 175.800 -0.579 0.000 1.103 32 F CA 2.254 59.916 58.000 -0.564 0.000 1.228 32 F CB -0.348 38.560 39.000 -0.152 0.000 0.984 32 F HN 0.164 nan 8.300 nan 0.000 0.477 33 Q N -0.303 119.140 119.800 -0.596 0.000 2.135 33 Q HA -0.225 4.097 4.340 -0.029 0.000 0.204 33 Q C 2.374 178.089 176.000 -0.475 0.000 0.981 33 Q CA 1.726 57.152 55.803 -0.629 0.000 0.856 33 Q CB -0.278 28.047 28.738 -0.689 0.000 0.902 33 Q HN 0.454 nan 8.270 nan 0.000 0.425 34 R N -0.319 119.945 120.500 -0.395 0.000 2.090 34 R HA -0.061 4.261 4.340 -0.029 0.000 0.228 34 R C 2.175 178.301 176.300 -0.290 0.000 1.110 34 R CA 0.974 56.906 56.100 -0.280 0.000 0.973 34 R CB 0.080 30.261 30.300 -0.200 0.000 0.869 34 R HN 0.119 nan 8.270 nan 0.000 0.440 35 V N 0.760 120.439 119.914 -0.391 0.000 2.488 35 V HA -0.137 3.965 4.120 -0.029 0.000 0.246 35 V C 0.769 176.598 176.094 -0.441 0.000 1.046 35 V CA 1.130 63.204 62.300 -0.377 0.000 1.053 35 V CB -0.329 31.240 31.823 -0.424 0.000 0.679 35 V HN 0.205 nan 8.190 nan 0.000 0.458 36 D N 0.495 120.505 120.400 -0.650 0.000 2.545 36 D HA 0.044 4.667 4.640 -0.029 0.000 0.227 36 D C 1.352 177.450 176.300 -0.336 0.000 1.150 36 D CA 0.241 53.892 54.000 -0.580 0.000 1.046 36 D CB 0.086 40.345 40.800 -0.902 0.000 1.098 36 D HN 0.241 nan 8.370 nan 0.000 0.502 37 K N 0.749 121.007 120.400 -0.238 0.000 2.148 37 K HA -0.122 4.180 4.320 -0.029 0.000 0.204 37 K C 1.149 177.676 176.600 -0.122 0.000 1.050 37 K CA 1.281 57.471 56.287 -0.162 0.000 0.942 37 K CB 0.201 32.629 32.500 -0.120 0.000 0.724 37 K HN 0.413 nan 8.250 nan 0.000 0.446 38 D N 0.051 120.384 120.400 -0.112 0.000 2.340 38 D HA -0.072 4.550 4.640 -0.029 0.000 0.220 38 D C -0.156 176.107 176.300 -0.062 0.000 1.039 38 D CA 0.058 54.016 54.000 -0.071 0.000 0.866 38 D CB -0.073 40.698 40.800 -0.049 0.000 0.913 38 D HN 0.010 nan 8.370 nan 0.000 0.523 39 R N -0.342 120.103 120.500 -0.092 0.000 3.525 39 R HA -0.164 4.159 4.340 -0.029 0.000 0.276 39 R C 0.814 177.115 176.300 0.002 0.000 1.116 39 R CA 0.861 56.926 56.100 -0.060 0.000 0.745 39 R CB -2.900 27.372 30.300 -0.047 0.000 1.185 39 R HN 0.452 nan 8.270 nan 0.000 0.454 40 S N -1.500 114.203 115.700 0.006 0.000 2.524 40 S HA 0.218 4.670 4.470 -0.029 0.000 0.216 40 S C 1.490 176.156 174.600 0.110 0.000 0.987 40 S CA 0.587 58.815 58.200 0.046 0.000 0.909 40 S CB 1.115 64.332 63.200 0.028 0.000 0.781 40 S HN 0.914 nan 8.310 nan 0.000 0.521 41 G N 0.094 109.000 108.800 0.176 0.000 2.176 41 G HA2 -0.207 3.735 3.960 -0.029 0.000 0.253 41 G HA3 -0.207 3.735 3.960 -0.029 0.000 0.253 41 G C -0.059 175.086 174.900 0.409 0.000 0.979 41 G CA 0.061 45.382 45.100 0.368 0.000 0.641 41 G HN 0.867 nan 8.290 nan 0.000 0.530 42 V N 1.425 121.471 119.914 0.220 0.000 2.525 42 V HA 0.533 4.635 4.120 -0.029 0.000 0.299 42 V C 0.335 176.460 176.094 0.051 0.000 1.034 42 V CA -0.828 61.580 62.300 0.179 0.000 0.863 42 V CB 1.834 33.731 31.823 0.123 0.000 0.999 42 V HN 0.297 nan 8.190 nan 0.000 0.423 43 I N 4.620 125.215 120.570 0.042 0.000 2.352 43 I HA 0.303 4.456 4.170 -0.029 0.000 0.290 43 I C 0.961 177.083 176.117 0.009 0.000 1.036 43 I CA 0.311 61.566 61.300 -0.075 0.000 1.336 43 I CB 1.568 39.481 38.000 -0.145 0.000 1.407 43 I HN 0.796 nan 8.210 nan 0.000 0.497 44 S N 2.922 118.613 115.700 -0.016 0.000 2.681 44 S HA 0.230 4.682 4.470 -0.029 0.000 0.270 44 S C 0.578 175.187 174.600 0.016 0.000 1.209 44 S CA -0.680 57.526 58.200 0.010 0.000 0.988 44 S CB 1.401 64.600 63.200 -0.002 0.000 1.006 44 S HN 0.583 nan 8.310 nan 0.000 0.558 45 D N 0.951 121.367 120.400 0.027 0.000 2.092 45 D HA -0.080 4.542 4.640 -0.029 0.000 0.193 45 D C 2.020 178.331 176.300 0.017 0.000 0.994 45 D CA 2.015 56.034 54.000 0.031 0.000 0.828 45 D CB -0.653 40.169 40.800 0.037 0.000 0.963 45 D HN 0.701 nan 8.370 nan 0.000 0.450 46 T N -0.372 114.188 114.554 0.010 0.000 2.720 46 T HA -0.178 4.155 4.350 -0.029 0.000 0.268 46 T C 1.645 176.337 174.700 -0.014 0.000 1.037 46 T CA 1.458 63.560 62.100 0.004 0.000 1.144 46 T CB -0.185 68.685 68.868 0.002 0.000 0.864 46 T HN 0.170 nan 8.240 nan 0.000 0.444 47 E N 0.091 120.271 120.200 -0.032 0.000 2.077 47 E HA -0.091 4.242 4.350 -0.029 0.000 0.193 47 E C 2.138 178.702 176.600 -0.061 0.000 0.989 47 E CA 1.166 57.528 56.400 -0.063 0.000 0.800 47 E CB -0.250 29.387 29.700 -0.105 0.000 0.746 47 E HN 0.326 nan 8.360 nan 0.000 0.452 48 L N 1.358 122.557 121.223 -0.039 0.000 2.056 48 L HA -0.214 4.109 4.340 -0.029 0.000 0.207 48 L C 2.415 179.237 176.870 -0.080 0.000 1.078 48 L CA 1.812 56.632 54.840 -0.032 0.000 0.749 48 L CB -0.448 41.617 42.059 0.009 0.000 0.901 48 L HN 0.087 nan 8.230 nan 0.000 0.433 49 Q N -0.947 118.824 119.800 -0.049 0.000 2.084 49 Q HA -0.274 4.049 4.340 -0.029 0.000 0.202 49 Q C 2.188 178.178 176.000 -0.017 0.000 0.978 49 Q CA 2.055 57.840 55.803 -0.030 0.000 0.844 49 Q CB -0.154 28.613 28.738 0.049 0.000 0.898 49 Q HN 0.664 nan 8.270 nan 0.000 0.426 50 Q N -0.748 119.045 119.800 -0.012 0.000 2.226 50 Q HA -0.105 4.218 4.340 -0.029 0.000 0.204 50 Q C 1.680 177.671 176.000 -0.014 0.000 0.975 50 Q CA 1.146 56.947 55.803 -0.003 0.000 0.866 50 Q CB 0.012 28.742 28.738 -0.014 0.000 0.915 50 Q HN 0.442 nan 8.270 nan 0.000 0.440 51 A N -0.122 122.674 122.820 -0.040 0.000 2.218 51 A HA 0.158 4.460 4.320 -0.029 0.000 0.209 51 A C 0.646 178.206 177.584 -0.040 0.000 1.168 51 A CA 0.079 52.096 52.037 -0.033 0.000 0.804 51 A CB 0.253 19.234 19.000 -0.031 0.000 0.834 51 A HN 0.155 nan 8.150 nan 0.000 0.482 52 L N 0.156 121.319 121.223 -0.101 0.000 2.317 52 L HA 0.440 4.762 4.340 -0.029 0.000 0.281 52 L C 0.229 177.121 176.870 0.037 0.000 1.024 52 L CA -0.516 54.218 54.840 -0.177 0.000 0.810 52 L CB 1.966 43.585 42.059 -0.733 0.000 1.240 52 L HN 0.140 nan 8.230 nan 0.000 0.427 53 S N 1.168 116.941 115.700 0.121 0.000 2.475 53 S HA 0.254 4.706 4.470 -0.029 0.000 0.298 53 S C 0.445 175.260 174.600 0.359 0.000 1.119 53 S CA -0.831 57.474 58.200 0.175 0.000 1.085 53 S CB 0.898 64.112 63.200 0.023 0.000 1.028 53 S HN 0.721 nan 8.310 nan 0.000 0.489 54 N N 3.274 122.135 118.700 0.268 0.000 2.270 54 N HA 0.186 4.908 4.740 -0.029 0.000 0.198 54 N C 1.108 176.564 175.510 -0.090 0.000 1.117 54 N CA 0.512 53.614 53.050 0.087 0.000 0.845 54 N CB -0.232 38.138 38.487 -0.195 0.000 0.980 54 N HN 1.054 nan 8.380 nan 0.000 0.486 55 G N -0.251 108.440 108.800 -0.182 0.000 2.168 55 G HA2 -0.318 3.625 3.960 -0.029 0.000 0.257 55 G HA3 -0.318 3.625 3.960 -0.029 0.000 0.257 55 G C 0.594 175.198 174.900 -0.493 0.000 0.997 55 G CA 1.060 45.947 45.100 -0.354 0.000 0.708 55 G HN 0.814 nan 8.290 nan 0.000 0.520 56 T N -5.204 109.116 114.554 -0.390 0.000 3.144 56 T HA 0.315 4.648 4.350 -0.029 0.000 0.290 56 T C 0.955 175.712 174.700 0.095 0.000 0.966 56 T CA 0.611 62.593 62.100 -0.196 0.000 0.907 56 T CB -0.251 68.602 68.868 -0.025 0.000 1.152 56 T HN 1.152 nan 8.240 nan 0.000 0.532 57 W N 2.362 123.683 121.300 0.035 0.000 4.849 57 W HA -0.245 4.418 4.660 0.005 0.000 0.358 57 W C -0.101 176.437 176.519 0.031 0.000 1.331 57 W CA 0.961 58.326 57.345 0.034 0.000 0.844 57 W CB -2.988 26.488 29.460 0.026 0.000 2.434 57 W HN 0.679 nan 8.180 nan 0.000 1.458 58 T N -2.994 111.659 114.554 0.165 0.000 2.906 58 T HA 0.692 5.025 4.350 -0.029 0.000 0.295 58 T C -2.443 172.312 174.700 0.092 0.000 1.075 58 T CA -2.099 60.071 62.100 0.116 0.000 1.005 58 T CB 3.162 72.079 68.868 0.080 0.000 1.136 58 T HN -0.339 nan 8.240 nan 0.000 0.498 59 P HA 0.206 nan 4.420 nan 0.000 0.265 59 P C -0.593 176.782 177.300 0.126 0.000 1.193 59 P CA -0.394 62.773 63.100 0.112 0.000 0.765 59 P CB 0.039 31.792 31.700 0.089 0.000 0.823 60 F N 3.028 122.986 119.950 0.013 0.000 2.608 60 F HA -0.025 4.484 4.527 -0.030 0.000 0.380 60 F C 1.279 177.075 175.800 -0.007 0.000 1.083 60 F CA -0.102 57.898 58.000 0.000 0.000 1.266 60 F CB 0.152 39.157 39.000 0.009 0.000 1.076 60 F HN 0.279 nan 8.300 nan 0.000 0.574 61 N N 8.045 126.644 118.700 -0.169 0.000 2.315 61 N HA -0.054 4.668 4.740 -0.029 0.000 0.270 61 N C -1.721 173.851 175.510 0.103 0.000 1.329 61 N CA -1.288 51.720 53.050 -0.069 0.000 0.860 61 N CB 0.732 39.093 38.487 -0.209 0.000 1.095 61 N HN 0.301 nan 8.380 nan 0.000 0.487 62 P HA -0.095 nan 4.420 nan 0.000 0.223 62 P C 1.361 178.711 177.300 0.083 0.000 1.151 62 P CA 0.514 63.675 63.100 0.102 0.000 0.787 62 P CB 0.384 32.124 31.700 0.067 0.000 0.788 63 V N 0.618 120.566 119.914 0.057 0.000 2.295 63 V HA -0.216 3.886 4.120 -0.029 0.000 0.246 63 V C 2.551 178.680 176.094 0.058 0.000 1.049 63 V CA 2.645 64.974 62.300 0.049 0.000 1.024 63 V CB -1.977 29.870 31.823 0.040 0.000 0.648 63 V HN 0.179 nan 8.190 nan 0.000 0.447 64 T N 0.116 114.704 114.554 0.057 0.000 2.684 64 T HA -0.194 4.139 4.350 -0.029 0.000 0.267 64 T C 1.956 176.749 174.700 0.155 0.000 1.036 64 T CA 1.716 63.863 62.100 0.078 0.000 1.148 64 T CB -0.381 68.519 68.868 0.052 0.000 0.863 64 T HN 0.282 nan 8.240 nan 0.000 0.436 65 V N 1.588 121.621 119.914 0.199 0.000 2.287 65 V HA -0.217 3.885 4.120 -0.029 0.000 0.248 65 V C 2.661 178.814 176.094 0.098 0.000 1.053 65 V CA 1.993 64.374 62.300 0.136 0.000 1.027 65 V CB -0.618 31.276 31.823 0.118 0.000 0.646 65 V HN 0.291 nan 8.190 nan 0.000 0.447 66 R N 0.581 121.131 120.500 0.084 0.000 2.091 66 R HA -0.142 4.180 4.340 -0.029 0.000 0.238 66 R C 2.451 178.789 176.300 0.063 0.000 1.136 66 R CA 2.110 58.249 56.100 0.064 0.000 0.959 66 R CB -0.747 29.582 30.300 0.050 0.000 0.856 66 R HN 0.501 nan 8.270 nan 0.000 0.437 67 S N 0.062 115.799 115.700 0.063 0.000 2.359 67 S HA -0.115 4.337 4.470 -0.029 0.000 0.224 67 S C 1.887 176.531 174.600 0.072 0.000 1.035 67 S CA 1.594 59.826 58.200 0.053 0.000 1.018 67 S CB -0.281 62.945 63.200 0.043 0.000 0.876 67 S HN 0.303 nan 8.310 nan 0.000 0.448 68 I N 1.232 121.875 120.570 0.122 0.000 2.202 68 I HA -0.140 4.012 4.170 -0.029 0.000 0.242 68 I C 1.998 178.252 176.117 0.228 0.000 1.091 68 I CA 0.843 62.258 61.300 0.191 0.000 1.368 68 I CB -0.318 37.806 38.000 0.206 0.000 1.058 68 I HN 0.244 nan 8.210 nan 0.000 0.410 69 I N 0.870 121.532 120.570 0.154 0.000 2.226 69 I HA -0.266 3.886 4.170 -0.029 0.000 0.245 69 I C 2.886 179.077 176.117 0.124 0.000 1.100 69 I CA 1.991 63.381 61.300 0.151 0.000 1.374 69 I CB -1.320 36.744 38.000 0.107 0.000 1.057 69 I HN 0.348 nan 8.210 nan 0.000 0.413 70 S N 0.770 116.515 115.700 0.075 0.000 2.399 70 S HA -0.189 4.263 4.470 -0.029 0.000 0.231 70 S C 2.010 176.600 174.600 -0.016 0.000 1.022 70 S CA 1.135 59.354 58.200 0.030 0.000 0.983 70 S CB -0.519 62.690 63.200 0.016 0.000 0.803 70 S HN 0.396 nan 8.310 nan 0.000 0.480 71 M N -0.477 119.093 119.600 -0.050 0.000 2.254 71 M HA 0.198 4.661 4.480 -0.029 0.000 0.265 71 M C 1.274 177.343 176.300 -0.385 0.000 1.066 71 M CA 1.352 56.497 55.300 -0.258 0.000 1.123 71 M CB -0.224 32.119 32.600 -0.428 0.000 1.388 71 M HN 0.331 nan 8.290 nan 0.000 0.425 72 F N -0.659 119.249 119.950 -0.070 0.000 2.717 72 F HA 0.093 4.603 4.527 -0.029 0.000 0.295 72 F C 0.787 176.587 175.800 -0.000 0.000 1.117 72 F CA -0.391 57.582 58.000 -0.044 0.000 1.361 72 F CB 0.145 39.120 39.000 -0.042 0.000 1.112 72 F HN -0.045 nan 8.300 nan 0.000 0.594 73 D N 1.003 121.493 120.400 0.151 0.000 2.358 73 D HA 0.051 4.673 4.640 -0.029 0.000 0.258 73 D C 1.039 177.370 176.300 0.053 0.000 1.223 73 D CA 0.190 54.254 54.000 0.107 0.000 0.886 73 D CB 0.654 41.509 40.800 0.092 0.000 1.120 73 D HN 0.028 nan 8.370 nan 0.000 0.482 74 R N 3.019 123.551 120.500 0.052 0.000 2.317 74 R HA 0.041 4.363 4.340 -0.029 0.000 0.208 74 R C 0.375 176.689 176.300 0.023 0.000 0.914 74 R CA 0.247 56.361 56.100 0.024 0.000 1.060 74 R CB 0.255 30.569 30.300 0.024 0.000 1.015 74 R HN 0.647 nan 8.270 nan 0.000 0.498 75 E N -0.136 120.084 120.200 0.034 0.000 2.810 75 E HA 0.037 4.369 4.350 -0.029 0.000 0.214 75 E C -0.322 176.295 176.600 0.028 0.000 0.980 75 E CA -0.411 56.007 56.400 0.030 0.000 1.159 75 E CB -0.187 29.535 29.700 0.036 0.000 1.047 75 E HN 0.076 nan 8.360 nan 0.000 0.484 76 N N 2.412 121.128 118.700 0.027 0.000 2.714 76 N HA -0.205 4.518 4.740 -0.029 0.000 0.253 76 N C 0.254 175.781 175.510 0.028 0.000 1.024 76 N CA 1.049 54.112 53.050 0.023 0.000 0.726 76 N CB -0.353 38.142 38.487 0.013 0.000 0.908 76 N HN 0.545 nan 8.380 nan 0.000 0.542 77 K N -0.034 120.390 120.400 0.039 0.000 2.413 77 K HA 0.434 4.736 4.320 -0.029 0.000 0.204 77 K C 0.639 177.266 176.600 0.044 0.000 1.041 77 K CA 0.448 56.760 56.287 0.042 0.000 1.082 77 K CB 0.517 33.048 32.500 0.052 0.000 0.871 77 K HN 0.347 nan 8.250 nan 0.000 0.535 78 A N 0.156 123.002 122.820 0.044 0.000 2.822 78 A HA -0.058 4.245 4.320 -0.029 0.000 0.287 78 A C 0.471 178.089 177.584 0.056 0.000 1.479 78 A CA 0.841 52.905 52.037 0.044 0.000 0.779 78 A CB -1.958 17.061 19.000 0.033 0.000 1.022 78 A HN 0.917 nan 8.150 nan 0.000 0.532 79 G N -2.838 106.007 108.800 0.075 0.000 2.349 79 G HA2 0.704 4.646 3.960 -0.029 0.000 0.294 79 G HA3 0.704 4.646 3.960 -0.029 0.000 0.294 79 G C -0.677 174.303 174.900 0.134 0.000 1.380 79 G CA 0.447 45.604 45.100 0.096 0.000 0.811 79 G HN 1.917 nan 8.290 nan 0.000 0.519 80 V N -0.728 119.293 119.914 0.178 0.000 2.540 80 V HA 0.771 4.873 4.120 -0.029 0.000 0.302 80 V C 0.012 176.294 176.094 0.313 0.000 1.035 80 V CA -0.983 61.461 62.300 0.240 0.000 0.873 80 V CB 1.054 33.053 31.823 0.293 0.000 0.992 80 V HN 1.164 nan 8.190 nan 0.000 0.428 81 N N 2.909 121.771 118.700 0.269 0.000 2.322 81 N HA 0.235 4.957 4.740 -0.029 0.000 0.270 81 N C 0.586 176.240 175.510 0.239 0.000 1.286 81 N CA -0.267 52.954 53.050 0.285 0.000 0.948 81 N CB 0.149 38.740 38.487 0.173 0.000 1.164 81 N HN 0.633 nan 8.380 nan 0.000 0.551 82 F N 0.283 120.093 119.950 -0.234 0.000 2.102 82 F HA -0.166 4.343 4.527 -0.030 0.000 0.298 82 F C 2.384 178.163 175.800 -0.036 0.000 1.105 82 F CA 2.220 59.916 58.000 -0.505 0.000 1.239 82 F CB -0.777 37.795 39.000 -0.713 0.000 0.991 82 F HN 0.584 nan 8.300 nan 0.000 0.474 83 S N -0.203 115.412 115.700 -0.143 0.000 2.368 83 S HA -0.237 4.216 4.470 -0.029 0.000 0.225 83 S C 1.828 176.362 174.600 -0.110 0.000 1.030 83 S CA 1.417 59.504 58.200 -0.188 0.000 0.999 83 S CB -0.962 62.225 63.200 -0.021 0.000 0.844 83 S HN 0.630 nan 8.310 nan 0.000 0.459 84 E N 0.560 120.776 120.200 0.026 0.000 2.110 84 E HA -0.076 4.256 4.350 -0.029 0.000 0.193 84 E C 1.735 178.376 176.600 0.069 0.000 0.988 84 E CA 1.248 57.716 56.400 0.114 0.000 0.804 84 E CB -0.358 29.452 29.700 0.184 0.000 0.745 84 E HN 0.630 nan 8.360 nan 0.000 0.458 85 F N 1.915 121.835 119.950 -0.050 0.000 2.216 85 F HA -0.226 4.283 4.527 -0.031 0.000 0.300 85 F C 2.516 178.251 175.800 -0.109 0.000 1.085 85 F CA 1.862 59.849 58.000 -0.021 0.000 1.326 85 F CB -0.501 38.632 39.000 0.223 0.000 1.027 85 F HN 0.006 nan 8.300 nan 0.000 0.497 86 T N -2.264 112.105 114.554 -0.310 0.000 2.759 86 T HA -0.105 4.227 4.350 -0.029 0.000 0.269 86 T C 2.313 176.895 174.700 -0.196 0.000 1.042 86 T CA 1.235 63.147 62.100 -0.314 0.000 1.140 86 T CB -1.536 67.130 68.868 -0.337 0.000 0.864 86 T HN 0.317 nan 8.240 nan 0.000 0.455 87 G N 1.062 109.746 108.800 -0.194 0.000 2.421 87 G HA2 -0.117 3.826 3.960 -0.029 0.000 0.216 87 G HA3 -0.117 3.826 3.960 -0.029 0.000 0.216 87 G C 1.672 176.120 174.900 -0.754 0.000 1.171 87 G CA 0.889 45.873 45.100 -0.193 0.000 0.775 87 G HN 0.476 nan 8.290 nan 0.000 0.543 88 V N -0.358 118.925 119.914 -1.052 0.000 2.287 88 V HA -0.202 3.901 4.120 -0.029 0.000 0.248 88 V C 2.271 178.061 176.094 -0.505 0.000 1.053 88 V CA 2.043 63.758 62.300 -0.975 0.000 1.027 88 V CB -0.634 30.836 31.823 -0.588 0.000 0.646 88 V HN 0.624 nan 8.190 nan 0.000 0.447 89 W N 1.114 121.962 121.300 -0.753 0.000 2.335 89 W HA -0.238 4.405 4.660 -0.029 0.000 0.311 89 W C 2.685 179.082 176.519 -0.202 0.000 1.213 89 W CA 2.436 59.474 57.345 -0.510 0.000 1.274 89 W CB -0.125 28.990 29.460 -0.576 0.000 1.148 89 W HN 0.106 nan 8.180 nan 0.000 0.498 90 K N -1.063 119.399 120.400 0.105 0.000 2.057 90 K HA -0.296 4.006 4.320 -0.029 0.000 0.207 90 K C 2.143 178.723 176.600 -0.034 0.000 1.049 90 K CA 1.727 58.057 56.287 0.071 0.000 0.931 90 K CB -0.981 31.619 32.500 0.168 0.000 0.714 90 K HN 0.250 nan 8.250 nan 0.000 0.440 91 Y N 1.670 121.889 120.300 -0.134 0.000 2.097 91 Y HA -0.222 4.310 4.550 -0.030 0.000 0.282 91 Y C 1.927 177.868 175.900 0.069 0.000 1.152 91 Y CA 1.913 60.007 58.100 -0.010 0.000 1.136 91 Y CB -0.226 38.264 38.460 0.051 0.000 0.975 91 Y HN 0.022 nan 8.280 nan 0.000 0.498 92 I N -1.098 119.505 120.570 0.055 0.000 2.226 92 I HA -0.335 3.817 4.170 -0.029 0.000 0.245 92 I C 2.194 178.311 176.117 0.001 0.000 1.100 92 I CA 1.811 63.160 61.300 0.082 0.000 1.374 92 I CB -0.685 37.312 38.000 -0.005 0.000 1.057 92 I HN 0.208 nan 8.210 nan 0.000 0.413 93 T N 0.021 114.383 114.554 -0.320 0.000 2.746 93 T HA -0.171 4.162 4.350 -0.029 0.000 0.267 93 T C 1.513 176.121 174.700 -0.152 0.000 1.039 93 T CA 1.486 63.355 62.100 -0.384 0.000 1.142 93 T CB -0.287 68.082 68.868 -0.832 0.000 0.866 93 T HN 0.290 nan 8.240 nan 0.000 0.444 94 D N 0.084 120.392 120.400 -0.153 0.000 2.117 94 D HA -0.073 4.549 4.640 -0.029 0.000 0.197 94 D C 1.748 178.014 176.300 -0.057 0.000 0.987 94 D CA 0.919 54.832 54.000 -0.146 0.000 0.829 94 D CB -0.321 40.323 40.800 -0.260 0.000 0.961 94 D HN 0.561 nan 8.370 nan 0.000 0.460 95 W N 1.363 122.677 121.300 0.022 0.000 2.358 95 W HA -0.117 4.527 4.660 -0.027 0.000 0.303 95 W C 2.685 179.505 176.519 0.502 0.000 1.208 95 W CA 0.460 57.955 57.345 0.251 0.000 1.274 95 W CB -0.178 29.354 29.460 0.121 0.000 1.138 95 W HN 0.042 nan 8.180 nan 0.000 0.515 96 Q N -0.022 120.100 119.800 0.535 0.000 2.112 96 Q HA -0.229 4.093 4.340 -0.029 0.000 0.206 96 Q C 1.845 177.928 176.000 0.139 0.000 0.987 96 Q CA 1.510 57.367 55.803 0.090 0.000 0.858 96 Q CB -0.444 28.205 28.738 -0.149 0.000 0.905 96 Q HN 0.311 nan 8.270 nan 0.000 0.420 97 N N -0.248 118.528 118.700 0.126 0.000 2.188 97 N HA -0.101 4.622 4.740 -0.029 0.000 0.184 97 N C 1.838 177.431 175.510 0.139 0.000 1.018 97 N CA 0.859 53.953 53.050 0.075 0.000 0.858 97 N CB -0.254 38.249 38.487 0.026 0.000 0.989 97 N HN 0.046 nan 8.380 nan 0.000 0.426 98 V N 0.908 120.997 119.914 0.292 0.000 2.261 98 V HA -0.207 3.896 4.120 -0.029 0.000 0.246 98 V C 2.001 178.335 176.094 0.399 0.000 1.047 98 V CA 1.378 63.927 62.300 0.416 0.000 1.015 98 V CB -0.683 31.559 31.823 0.698 0.000 0.642 98 V HN 0.140 nan 8.190 nan 0.000 0.446 99 F N 0.778 120.910 119.950 0.304 0.000 2.134 99 F HA -0.167 4.342 4.527 -0.031 0.000 0.299 99 F C 2.665 178.454 175.800 -0.020 0.000 1.097 99 F CA 2.048 60.098 58.000 0.083 0.000 1.264 99 F CB -0.208 38.905 39.000 0.188 0.000 1.001 99 F HN -0.088 nan 8.300 nan 0.000 0.479 100 R N -0.480 120.101 120.500 0.135 0.000 2.120 100 R HA -0.143 4.179 4.340 -0.029 0.000 0.234 100 R C 1.963 178.184 176.300 -0.133 0.000 1.123 100 R CA 1.917 58.012 56.100 -0.009 0.000 0.975 100 R CB -0.498 29.790 30.300 -0.021 0.000 0.866 100 R HN 0.249 nan 8.270 nan 0.000 0.446 101 T N -0.549 113.890 114.554 -0.192 0.000 2.746 101 T HA -0.152 4.180 4.350 -0.029 0.000 0.267 101 T C 1.066 175.426 174.700 -0.566 0.000 1.039 101 T CA 1.475 63.314 62.100 -0.435 0.000 1.142 101 T CB -0.214 68.251 68.868 -0.672 0.000 0.866 101 T HN 0.386 nan 8.240 nan 0.000 0.444 102 Y N 0.304 120.471 120.300 -0.222 0.000 2.458 102 Y HA 0.242 4.773 4.550 -0.031 0.000 0.254 102 Y C 1.014 176.697 175.900 -0.362 0.000 1.120 102 Y CA -0.582 57.351 58.100 -0.279 0.000 1.282 102 Y CB 0.402 38.682 38.460 -0.301 0.000 1.109 102 Y HN 0.044 nan 8.280 nan 0.000 0.526 103 D N 1.103 121.294 120.400 -0.348 0.000 2.551 103 D HA 0.046 4.668 4.640 -0.029 0.000 0.223 103 D C 1.029 177.224 176.300 -0.175 0.000 1.144 103 D CA 0.125 53.921 54.000 -0.339 0.000 1.025 103 D CB 0.177 40.712 40.800 -0.441 0.000 1.085 103 D HN 0.197 nan 8.370 nan 0.000 0.506 104 R N 1.134 121.555 120.500 -0.132 0.000 2.148 104 R HA -0.078 4.244 4.340 -0.029 0.000 0.227 104 R C 0.785 177.043 176.300 -0.069 0.000 1.103 104 R CA 1.210 57.252 56.100 -0.096 0.000 0.983 104 R CB 0.091 30.347 30.300 -0.074 0.000 0.874 104 R HN 0.415 nan 8.270 nan 0.000 0.451 105 D N -0.799 119.566 120.400 -0.059 0.000 2.340 105 D HA -0.074 4.549 4.640 -0.029 0.000 0.217 105 D C -0.063 176.223 176.300 -0.025 0.000 1.081 105 D CA -0.244 53.735 54.000 -0.035 0.000 0.842 105 D CB -0.502 40.284 40.800 -0.023 0.000 0.934 105 D HN -0.064 nan 8.370 nan 0.000 0.511 106 N N 0.467 119.145 118.700 -0.037 0.000 2.705 106 N HA -0.258 4.464 4.740 -0.029 0.000 0.255 106 N C 0.520 176.034 175.510 0.007 0.000 1.008 106 N CA 0.891 53.931 53.050 -0.017 0.000 0.742 106 N CB -1.431 37.047 38.487 -0.015 0.000 0.906 106 N HN 0.288 nan 8.380 nan 0.000 0.541 107 S N -1.396 114.311 115.700 0.011 0.000 2.503 107 S HA 0.351 4.803 4.470 -0.029 0.000 0.217 107 S C 1.711 176.343 174.600 0.053 0.000 0.999 107 S CA 0.966 59.187 58.200 0.035 0.000 0.914 107 S CB 0.393 63.610 63.200 0.027 0.000 0.782 107 S HN 1.452 nan 8.310 nan 0.000 0.520 108 G N 0.763 109.615 108.800 0.088 0.000 2.176 108 G HA2 -0.195 3.747 3.960 -0.029 0.000 0.232 108 G HA3 -0.195 3.747 3.960 -0.029 0.000 0.232 108 G C -0.100 174.957 174.900 0.263 0.000 0.986 108 G CA 0.297 45.480 45.100 0.138 0.000 0.643 108 G HN 0.519 nan 8.290 nan 0.000 0.522 109 M N 0.653 120.372 119.600 0.198 0.000 2.501 109 M HA 0.646 5.108 4.480 -0.029 0.000 0.293 109 M C 0.044 176.345 176.300 0.001 0.000 1.192 109 M CA -1.092 54.332 55.300 0.207 0.000 0.886 109 M CB 2.633 35.300 32.600 0.112 0.000 1.710 109 M HN 0.313 nan 8.290 nan 0.000 0.457 110 I N -0.904 119.616 120.570 -0.083 0.000 2.460 110 I HA 0.636 4.788 4.170 -0.029 0.000 0.298 110 I C -0.647 175.416 176.117 -0.090 0.000 0.989 110 I CA -0.777 60.386 61.300 -0.228 0.000 1.173 110 I CB 1.430 39.140 38.000 -0.484 0.000 1.338 110 I HN 0.631 nan 8.210 nan 0.000 0.456 111 D N 4.516 124.864 120.400 -0.088 0.000 2.506 111 D HA 0.166 4.788 4.640 -0.029 0.000 0.272 111 D C 0.935 177.206 176.300 -0.049 0.000 1.214 111 D CA -0.630 53.341 54.000 -0.048 0.000 1.067 111 D CB 0.855 41.630 40.800 -0.043 0.000 1.117 111 D HN 0.782 nan 8.370 nan 0.000 0.578 112 K N -0.167 120.213 120.400 -0.033 0.000 2.097 112 K HA -0.185 4.117 4.320 -0.029 0.000 0.206 112 K C 1.198 177.733 176.600 -0.108 0.000 1.049 112 K CA 1.044 57.312 56.287 -0.032 0.000 0.933 112 K CB -0.387 32.107 32.500 -0.010 0.000 0.717 112 K HN 0.186 nan 8.250 nan 0.000 0.442 113 N N 1.466 120.101 118.700 -0.108 0.000 2.142 113 N HA -0.130 4.592 4.740 -0.029 0.000 0.186 113 N C 1.646 177.066 175.510 -0.149 0.000 1.023 113 N CA 1.563 54.532 53.050 -0.135 0.000 0.852 113 N CB -0.169 38.266 38.487 -0.088 0.000 0.998 113 N HN 0.450 nan 8.380 nan 0.000 0.424 114 E N 0.590 120.716 120.200 -0.124 0.000 2.077 114 E HA -0.147 4.186 4.350 -0.029 0.000 0.193 114 E C 1.920 178.366 176.600 -0.256 0.000 0.989 114 E CA 0.560 56.873 56.400 -0.144 0.000 0.800 114 E CB -0.127 29.498 29.700 -0.125 0.000 0.746 114 E HN 0.118 nan 8.360 nan 0.000 0.452 115 L N 1.746 122.869 121.223 -0.166 0.000 2.046 115 L HA -0.197 4.125 4.340 -0.029 0.000 0.208 115 L C 1.832 178.664 176.870 -0.063 0.000 1.077 115 L CA 1.846 56.650 54.840 -0.061 0.000 0.747 115 L CB -0.179 41.932 42.059 0.088 0.000 0.896 115 L HN -0.084 nan 8.230 nan 0.000 0.432 116 K N -0.752 119.525 120.400 -0.204 0.000 2.020 116 K HA -0.262 4.040 4.320 -0.029 0.000 0.212 116 K C 2.122 178.590 176.600 -0.221 0.000 1.050 116 K CA 2.281 58.340 56.287 -0.380 0.000 0.929 116 K CB -0.334 31.811 32.500 -0.591 0.000 0.714 116 K HN 0.506 nan 8.250 nan 0.000 0.443 117 Q N 0.091 119.710 119.800 -0.301 0.000 2.084 117 Q HA -0.137 4.186 4.340 -0.029 0.000 0.202 117 Q C 2.214 177.828 176.000 -0.643 0.000 0.978 117 Q CA 1.505 57.096 55.803 -0.353 0.000 0.844 117 Q CB -0.211 28.369 28.738 -0.264 0.000 0.898 117 Q HN 0.374 nan 8.270 nan 0.000 0.426 118 A N 0.916 123.137 122.820 -0.999 0.000 1.865 118 A HA -0.185 4.117 4.320 -0.029 0.000 0.217 118 A C 2.065 179.237 177.584 -0.686 0.000 1.191 118 A CA 1.333 52.732 52.037 -1.065 0.000 0.623 118 A CB -0.787 17.837 19.000 -0.626 0.000 0.826 118 A HN 0.307 nan 8.150 nan 0.000 0.444 119 L N -0.442 120.640 121.223 -0.235 0.000 2.093 119 L HA -0.121 4.201 4.340 -0.029 0.000 0.208 119 L C 2.788 179.769 176.870 0.185 0.000 1.085 119 L CA 1.307 56.219 54.840 0.120 0.000 0.755 119 L CB -0.484 41.726 42.059 0.251 0.000 0.904 119 L HN 0.327 nan 8.230 nan 0.000 0.435 120 S N 0.359 116.086 115.700 0.045 0.000 2.382 120 S HA -0.119 4.334 4.470 -0.029 0.000 0.228 120 S C 2.101 176.712 174.600 0.018 0.000 1.027 120 S CA 1.165 59.402 58.200 0.061 0.000 0.991 120 S CB -0.617 62.591 63.200 0.012 0.000 0.823 120 S HN 0.599 nan 8.310 nan 0.000 0.469 121 G N 0.755 109.497 108.800 -0.096 0.000 2.469 121 G HA2 -0.189 3.753 3.960 -0.029 0.000 0.220 121 G HA3 -0.189 3.753 3.960 -0.029 0.000 0.220 121 G C 1.066 175.992 174.900 0.043 0.000 1.136 121 G CA 0.510 45.569 45.100 -0.068 0.000 0.759 121 G HN 0.582 nan 8.290 nan 0.000 0.562 122 F N 0.450 120.460 119.950 0.101 0.000 2.661 122 F HA 0.215 4.724 4.527 -0.030 0.000 0.298 122 F C 2.222 177.960 175.800 -0.103 0.000 1.137 122 F CA 0.174 58.193 58.000 0.031 0.000 1.454 122 F CB 0.403 39.485 39.000 0.137 0.000 1.103 122 F HN 0.338 nan 8.300 nan 0.000 0.577 123 G N -0.586 108.281 108.800 0.111 0.000 2.176 123 G HA2 -0.295 3.647 3.960 -0.029 0.000 0.232 123 G HA3 -0.295 3.647 3.960 -0.029 0.000 0.232 123 G C -0.036 174.844 174.900 -0.034 0.000 0.986 123 G CA -0.653 44.450 45.100 0.004 0.000 0.643 123 G HN 0.310 nan 8.290 nan 0.000 0.522 124 Y N 0.801 121.176 120.300 0.125 0.000 2.597 124 Y HA 0.422 4.955 4.550 -0.029 0.000 0.336 124 Y C 1.543 177.468 175.900 0.042 0.000 1.216 124 Y CA 0.254 58.399 58.100 0.075 0.000 1.463 124 Y CB 0.506 39.029 38.460 0.106 0.000 1.303 124 Y HN 0.093 nan 8.280 nan 0.000 0.576 125 R N 4.655 125.255 120.500 0.166 0.000 2.312 125 R HA 0.509 4.831 4.340 -0.029 0.000 0.310 125 R C -1.599 174.710 176.300 0.015 0.000 1.064 125 R CA -0.372 55.774 56.100 0.077 0.000 0.983 125 R CB 0.492 30.811 30.300 0.032 0.000 1.139 125 R HN 0.564 nan 8.270 nan 0.000 0.536 126 L N 1.028 122.286 121.223 0.058 0.000 2.409 126 L HA 0.438 4.760 4.340 -0.029 0.000 0.262 126 L C 0.351 177.307 176.870 0.142 0.000 0.992 126 L CA -0.983 53.846 54.840 -0.019 0.000 0.817 126 L CB 2.402 44.388 42.059 -0.121 0.000 1.350 126 L HN 0.513 nan 8.230 nan 0.000 0.411 127 S N -1.028 114.731 115.700 0.098 0.000 2.593 127 S HA 0.012 4.464 4.470 -0.029 0.000 0.269 127 S C 0.751 175.535 174.600 0.306 0.000 1.334 127 S CA -0.328 57.964 58.200 0.155 0.000 1.015 127 S CB 1.164 64.421 63.200 0.095 0.000 0.912 127 S HN 0.859 nan 8.310 nan 0.000 0.541 128 D N 1.145 121.678 120.400 0.221 0.000 2.116 128 D HA -0.278 4.344 4.640 -0.029 0.000 0.193 128 D C 1.969 178.426 176.300 0.261 0.000 0.998 128 D CA 2.143 56.272 54.000 0.215 0.000 0.836 128 D CB -0.200 40.644 40.800 0.073 0.000 0.951 128 D HN 0.893 nan 8.370 nan 0.000 0.449 129 Q N -0.514 119.387 119.800 0.168 0.000 2.181 129 Q HA -0.184 4.138 4.340 -0.029 0.000 0.205 129 Q C 2.240 178.308 176.000 0.114 0.000 0.980 129 Q CA 1.305 57.177 55.803 0.116 0.000 0.862 129 Q CB -0.930 27.857 28.738 0.082 0.000 0.905 129 Q HN 0.363 nan 8.270 nan 0.000 0.429 130 F N 1.396 121.349 119.950 0.005 0.000 2.216 130 F HA -0.123 4.388 4.527 -0.027 0.000 0.300 130 F C 1.454 177.167 175.800 -0.144 0.000 1.085 130 F CA 1.615 59.549 58.000 -0.110 0.000 1.326 130 F CB -0.085 38.790 39.000 -0.208 0.000 1.027 130 F HN 0.108 nan 8.300 nan 0.000 0.497 131 H N -0.231 118.800 119.070 -0.066 0.000 2.387 131 H HA -0.123 4.415 4.556 -0.030 0.000 0.299 131 H C 1.695 176.918 175.328 -0.176 0.000 1.090 131 H CA 1.905 57.877 56.048 -0.126 0.000 1.332 131 H CB -0.585 29.168 29.762 -0.015 0.000 1.386 131 H HN 0.304 nan 8.280 nan 0.000 0.516 132 D N 0.217 120.601 120.400 -0.027 0.000 2.117 132 D HA -0.120 4.502 4.640 -0.029 0.000 0.197 132 D C 1.912 178.126 176.300 -0.143 0.000 0.987 132 D CA 1.163 55.127 54.000 -0.059 0.000 0.829 132 D CB -0.155 40.628 40.800 -0.028 0.000 0.961 132 D HN 0.348 nan 8.370 nan 0.000 0.460 133 I N 0.377 120.794 120.570 -0.255 0.000 2.179 133 I HA -0.218 3.934 4.170 -0.029 0.000 0.242 133 I C 2.387 178.289 176.117 -0.358 0.000 1.088 133 I CA 0.722 61.836 61.300 -0.310 0.000 1.357 133 I CB -0.178 37.602 38.000 -0.367 0.000 1.051 133 I HN 0.103 nan 8.210 nan 0.000 0.409 134 L N 0.631 121.513 121.223 -0.569 0.000 2.017 134 L HA -0.233 4.090 4.340 -0.029 0.000 0.208 134 L C 2.587 179.451 176.870 -0.010 0.000 1.073 134 L CA 1.873 56.530 54.840 -0.305 0.000 0.745 134 L CB -0.244 41.568 42.059 -0.413 0.000 0.894 134 L HN 0.232 nan 8.230 nan 0.000 0.432 135 I N -0.564 119.977 120.570 -0.048 0.000 2.163 135 I HA -0.370 3.782 4.170 -0.029 0.000 0.243 135 I C 2.770 178.889 176.117 0.004 0.000 1.085 135 I CA 1.308 62.622 61.300 0.024 0.000 1.347 135 I CB -0.396 37.613 38.000 0.015 0.000 1.044 135 I HN 0.281 nan 8.210 nan 0.000 0.408 136 R N 1.148 121.617 120.500 -0.053 0.000 2.105 136 R HA -0.250 4.072 4.340 -0.029 0.000 0.239 136 R C 2.259 178.488 176.300 -0.118 0.000 1.135 136 R CA 1.741 57.798 56.100 -0.072 0.000 0.967 136 R CB -0.075 30.176 30.300 -0.083 0.000 0.861 136 R HN 0.066 nan 8.270 nan 0.000 0.442 137 K N -0.642 119.653 120.400 -0.175 0.000 2.155 137 K HA -0.067 4.235 4.320 -0.029 0.000 0.203 137 K C 1.054 177.287 176.600 -0.611 0.000 1.052 137 K CA 1.486 57.525 56.287 -0.413 0.000 0.948 137 K CB 0.079 32.267 32.500 -0.519 0.000 0.728 137 K HN 0.195 nan 8.250 nan 0.000 0.448 138 F N -0.715 119.187 119.950 -0.079 0.000 2.752 138 F HA 0.198 4.706 4.527 -0.031 0.000 0.310 138 F C 0.061 175.823 175.800 -0.064 0.000 1.097 138 F CA -0.647 57.308 58.000 -0.075 0.000 1.238 138 F CB 0.277 39.224 39.000 -0.088 0.000 1.061 138 F HN -0.116 nan 8.300 nan 0.000 0.591 139 D N 1.286 121.739 120.400 0.088 0.000 2.348 139 D HA 0.051 4.673 4.640 -0.029 0.000 0.259 139 D C 1.250 177.555 176.300 0.009 0.000 1.296 139 D CA 0.279 54.309 54.000 0.049 0.000 0.931 139 D CB 0.515 41.339 40.800 0.040 0.000 1.067 139 D HN 0.155 nan 8.370 nan 0.000 0.503 140 R N 2.151 122.652 120.500 0.002 0.000 2.235 140 R HA -0.037 4.286 4.340 -0.029 0.000 0.213 140 R C 1.421 177.718 176.300 -0.004 0.000 1.059 140 R CA 0.649 56.741 56.100 -0.012 0.000 0.997 140 R CB 0.225 30.512 30.300 -0.022 0.000 0.884 140 R HN 0.549 nan 8.270 nan 0.000 0.462 141 Q N -0.311 119.492 119.800 0.005 0.000 2.389 141 Q HA 0.048 4.370 4.340 -0.029 0.000 0.204 141 Q C 0.889 176.898 176.000 0.015 0.000 0.944 141 Q CA 0.824 56.636 55.803 0.016 0.000 0.908 141 Q CB 0.505 29.260 28.738 0.027 0.000 1.002 141 Q HN 0.466 nan 8.270 nan 0.000 0.493 142 G N 2.163 110.969 108.800 0.009 0.000 2.333 142 G HA2 -0.308 3.634 3.960 -0.029 0.000 0.296 142 G HA3 -0.308 3.634 3.960 -0.029 0.000 0.296 142 G C 0.431 175.338 174.900 0.011 0.000 1.059 142 G CA 0.500 45.602 45.100 0.005 0.000 1.050 142 G HN 0.353 nan 8.290 nan 0.000 0.508 143 R N -0.553 119.957 120.500 0.016 0.000 2.509 143 R HA 0.386 4.708 4.340 -0.029 0.000 0.297 143 R C 1.820 178.130 176.300 0.015 0.000 0.951 143 R CA 0.265 56.377 56.100 0.019 0.000 1.103 143 R CB 0.764 31.082 30.300 0.030 0.000 1.283 143 R HN 1.351 nan 8.270 nan 0.000 0.534 144 G N 1.706 110.513 108.800 0.012 0.000 2.153 144 G HA2 -0.308 3.634 3.960 -0.029 0.000 0.252 144 G HA3 -0.308 3.634 3.960 -0.029 0.000 0.252 144 G C -0.002 174.907 174.900 0.014 0.000 0.994 144 G CA 0.528 45.633 45.100 0.008 0.000 0.698 144 G HN 0.348 nan 8.290 nan 0.000 0.521 145 Q N -1.489 118.327 119.800 0.027 0.000 2.882 145 Q HA 0.793 5.115 4.340 -0.029 0.000 0.315 145 Q C -0.870 175.169 176.000 0.065 0.000 1.004 145 Q CA -0.998 54.826 55.803 0.036 0.000 0.777 145 Q CB 2.482 31.238 28.738 0.029 0.000 1.506 145 Q HN 0.382 nan 8.270 nan 0.000 0.489 146 I N 0.500 121.129 120.570 0.098 0.000 2.499 146 I HA 0.613 4.766 4.170 -0.029 0.000 0.288 146 I C -1.168 175.091 176.117 0.236 0.000 1.048 146 I CA -0.496 60.894 61.300 0.149 0.000 1.062 146 I CB 1.553 39.665 38.000 0.186 0.000 1.238 146 I HN 0.779 nan 8.210 nan 0.000 0.426 147 A N 5.302 128.209 122.820 0.144 0.000 2.272 147 A HA 0.238 4.541 4.320 -0.029 0.000 0.275 147 A C 0.467 177.984 177.584 -0.111 0.000 1.096 147 A CA -0.197 51.886 52.037 0.075 0.000 0.822 147 A CB 0.152 19.131 19.000 -0.035 0.000 1.088 147 A HN 0.841 nan 8.150 nan 0.000 0.495 148 F N 1.226 120.723 119.950 -0.756 0.000 2.091 148 F HA -0.266 4.242 4.527 -0.033 0.000 0.299 148 F C 2.050 177.561 175.800 -0.481 0.000 1.103 148 F CA 2.850 60.227 58.000 -1.038 0.000 1.228 148 F CB -0.225 38.133 39.000 -1.071 0.000 0.984 148 F HN 0.717 nan 8.300 nan 0.000 0.477 149 D N -0.627 119.307 120.400 -0.777 0.000 2.117 149 D HA -0.203 4.420 4.640 -0.029 0.000 0.197 149 D C 1.603 177.519 176.300 -0.640 0.000 0.987 149 D CA 1.656 54.985 54.000 -1.118 0.000 0.829 149 D CB -1.186 38.551 40.800 -1.771 0.000 0.961 149 D HN 0.289 nan 8.370 nan 0.000 0.460 150 D N -0.356 119.814 120.400 -0.382 0.000 2.178 150 D HA -0.096 4.526 4.640 -0.029 0.000 0.202 150 D C 1.736 177.926 176.300 -0.183 0.000 0.974 150 D CA 0.398 54.287 54.000 -0.185 0.000 0.841 150 D CB -0.616 40.157 40.800 -0.045 0.000 0.953 150 D HN 0.250 nan 8.370 nan 0.000 0.478 151 F N 1.610 121.371 119.950 -0.315 0.000 2.134 151 F HA -0.133 4.376 4.527 -0.030 0.000 0.299 151 F C 2.073 177.535 175.800 -0.564 0.000 1.097 151 F CA 1.108 58.938 58.000 -0.282 0.000 1.264 151 F CB -0.300 38.699 39.000 -0.003 0.000 1.001 151 F HN -0.148 nan 8.300 nan 0.000 0.479 152 I N 0.114 120.157 120.570 -0.877 0.000 2.163 152 I HA -0.328 3.825 4.170 -0.029 0.000 0.243 152 I C 2.489 178.090 176.117 -0.859 0.000 1.085 152 I CA 1.727 62.262 61.300 -1.276 0.000 1.347 152 I CB -0.705 36.631 38.000 -1.107 0.000 1.044 152 I HN 0.232 nan 8.210 nan 0.000 0.408 153 Q N 1.394 120.847 119.800 -0.578 0.000 2.061 153 Q HA -0.160 4.163 4.340 -0.029 0.000 0.204 153 Q C 2.116 177.685 176.000 -0.720 0.000 0.984 153 Q CA 2.289 57.835 55.803 -0.428 0.000 0.846 153 Q CB -0.831 27.794 28.738 -0.189 0.000 0.902 153 Q HN 0.493 nan 8.270 nan 0.000 0.421 154 G N -0.654 107.492 108.800 -1.089 0.000 2.440 154 G HA2 -0.274 3.668 3.960 -0.029 0.000 0.218 154 G HA3 -0.274 3.668 3.960 -0.029 0.000 0.218 154 G C 1.598 175.979 174.900 -0.866 0.000 1.154 154 G CA 1.027 45.136 45.100 -1.652 0.000 0.767 154 G HN 0.501 nan 8.290 nan 0.000 0.552 155 C N 0.257 119.114 119.300 -0.739 0.000 2.446 155 C HA 0.107 4.549 4.460 -0.029 0.000 0.277 155 C C 2.831 177.676 174.990 -0.242 0.000 1.275 155 C CA 0.275 59.009 59.018 -0.474 0.000 1.727 155 C CB -0.938 26.422 27.740 -0.633 0.000 2.010 155 C HN 0.469 nan 8.230 nan 0.000 0.486 156 I N 0.476 120.881 120.570 -0.274 0.000 2.163 156 I HA -0.198 3.954 4.170 -0.029 0.000 0.243 156 I C 2.459 178.535 176.117 -0.069 0.000 1.085 156 I CA 1.532 62.783 61.300 -0.080 0.000 1.347 156 I CB -0.555 37.406 38.000 -0.065 0.000 1.044 156 I HN 0.155 nan 8.210 nan 0.000 0.408 157 V N 0.679 120.503 119.914 -0.149 0.000 2.295 157 V HA -0.277 3.826 4.120 -0.029 0.000 0.246 157 V C 2.400 178.485 176.094 -0.014 0.000 1.049 157 V CA 1.703 63.979 62.300 -0.041 0.000 1.024 157 V CB -0.561 31.288 31.823 0.044 0.000 0.648 157 V HN 0.359 nan 8.190 nan 0.000 0.447 158 L N 0.059 121.227 121.223 -0.090 0.000 2.042 158 L HA -0.237 4.085 4.340 -0.029 0.000 0.210 158 L C 2.504 179.412 176.870 0.063 0.000 1.076 158 L CA 2.373 57.177 54.840 -0.060 0.000 0.749 158 L CB -0.815 41.102 42.059 -0.238 0.000 0.893 158 L HN 0.428 nan 8.230 nan 0.000 0.432 159 Q N -0.890 118.977 119.800 0.112 0.000 2.050 159 Q HA -0.296 4.026 4.340 -0.029 0.000 0.202 159 Q C 2.392 178.462 176.000 0.117 0.000 0.980 159 Q CA 1.823 57.737 55.803 0.185 0.000 0.840 159 Q CB -0.171 28.658 28.738 0.151 0.000 0.898 159 Q HN 0.398 nan 8.270 nan 0.000 0.424 160 R N 0.548 121.094 120.500 0.078 0.000 2.073 160 R HA -0.096 4.226 4.340 -0.029 0.000 0.234 160 R C 2.136 178.490 176.300 0.090 0.000 1.134 160 R CA 1.655 57.797 56.100 0.069 0.000 0.952 160 R CB -0.770 29.560 30.300 0.051 0.000 0.850 160 R HN 0.399 nan 8.270 nan 0.000 0.433 161 L N -0.420 120.857 121.223 0.091 0.000 2.083 161 L HA -0.123 4.199 4.340 -0.029 0.000 0.209 161 L C 2.107 179.060 176.870 0.138 0.000 1.083 161 L CA 1.819 56.720 54.840 0.103 0.000 0.752 161 L CB -0.637 41.470 42.059 0.080 0.000 0.899 161 L HN 0.283 nan 8.230 nan 0.000 0.433 162 T N -1.239 113.397 114.554 0.137 0.000 2.812 162 T HA -0.134 4.198 4.350 -0.029 0.000 0.264 162 T C 1.418 176.229 174.700 0.185 0.000 1.042 162 T CA 1.145 63.345 62.100 0.167 0.000 1.140 162 T CB -0.178 68.824 68.868 0.223 0.000 0.870 162 T HN 0.264 nan 8.240 nan 0.000 0.445 163 D N 1.137 121.620 120.400 0.138 0.000 2.123 163 D HA -0.037 4.586 4.640 -0.029 0.000 0.196 163 D C 2.002 178.382 176.300 0.134 0.000 0.992 163 D CA 0.826 54.890 54.000 0.107 0.000 0.833 163 D CB -0.365 40.477 40.800 0.070 0.000 0.954 163 D HN 0.352 nan 8.370 nan 0.000 0.455 164 I N -0.168 120.501 120.570 0.164 0.000 2.226 164 I HA -0.246 3.907 4.170 -0.029 0.000 0.245 164 I C 2.185 178.483 176.117 0.302 0.000 1.100 164 I CA 0.639 62.068 61.300 0.215 0.000 1.374 164 I CB -0.179 37.934 38.000 0.188 0.000 1.057 164 I HN -0.083 nan 8.210 nan 0.000 0.413 165 F N 1.583 121.614 119.950 0.134 0.000 2.102 165 F HA -0.241 4.269 4.527 -0.029 0.000 0.298 165 F C 2.746 178.626 175.800 0.134 0.000 1.105 165 F CA 1.656 59.732 58.000 0.127 0.000 1.239 165 F CB -0.264 38.764 39.000 0.047 0.000 0.991 165 F HN -0.158 nan 8.300 nan 0.000 0.474 166 R N 0.258 120.922 120.500 0.273 0.000 2.117 166 R HA -0.243 4.079 4.340 -0.029 0.000 0.243 166 R C 2.524 178.830 176.300 0.010 0.000 1.143 166 R CA 1.809 57.991 56.100 0.136 0.000 0.968 166 R CB -0.389 29.981 30.300 0.116 0.000 0.863 166 R HN 0.278 nan 8.270 nan 0.000 0.444 167 R N -0.837 119.660 120.500 -0.005 0.000 2.105 167 R HA -0.185 4.138 4.340 -0.029 0.000 0.239 167 R C 1.400 177.529 176.300 -0.286 0.000 1.135 167 R CA 1.865 57.873 56.100 -0.154 0.000 0.967 167 R CB -0.181 29.997 30.300 -0.204 0.000 0.861 167 R HN 0.339 nan 8.270 nan 0.000 0.442 168 Y N -0.721 119.475 120.300 -0.174 0.000 2.510 168 Y HA 0.063 4.596 4.550 -0.029 0.000 0.273 168 Y C 0.482 176.225 175.900 -0.262 0.000 1.119 168 Y CA 0.060 58.033 58.100 -0.212 0.000 1.286 168 Y CB 0.283 38.601 38.460 -0.237 0.000 1.061 168 Y HN 0.023 nan 8.280 nan 0.000 0.542 169 D N 0.565 120.834 120.400 -0.217 0.000 2.508 169 D HA -0.003 4.619 4.640 -0.029 0.000 0.224 169 D C 1.167 177.439 176.300 -0.047 0.000 1.171 169 D CA 0.255 54.150 54.000 -0.174 0.000 1.006 169 D CB 0.318 41.008 40.800 -0.185 0.000 1.073 169 D HN 0.328 nan 8.370 nan 0.000 0.513 170 T N -0.633 113.902 114.554 -0.032 0.000 2.995 170 T HA -0.162 4.170 4.350 -0.029 0.000 0.269 170 T C 0.911 175.612 174.700 0.002 0.000 1.091 170 T CA 0.754 62.840 62.100 -0.023 0.000 1.128 170 T CB 0.018 68.871 68.868 -0.026 0.000 0.891 170 T HN 0.325 nan 8.240 nan 0.000 0.492 171 D N -0.105 120.309 120.400 0.023 0.000 2.440 171 D HA 0.138 4.760 4.640 -0.029 0.000 0.216 171 D C 0.104 176.438 176.300 0.058 0.000 1.150 171 D CA -0.379 53.642 54.000 0.035 0.000 0.832 171 D CB -0.406 40.414 40.800 0.033 0.000 0.992 171 D HN 0.215 nan 8.370 nan 0.000 0.502 172 Q N 0.962 120.805 119.800 0.071 0.000 2.451 172 Q HA -0.176 4.147 4.340 -0.029 0.000 0.305 172 Q C -0.196 175.884 176.000 0.133 0.000 1.345 172 Q CA 1.235 57.098 55.803 0.100 0.000 0.854 172 Q CB -1.898 26.884 28.738 0.073 0.000 1.162 172 Q HN 0.640 nan 8.270 nan 0.000 0.440 173 D N -2.258 118.251 120.400 0.182 0.000 2.395 173 D HA 0.299 4.922 4.640 -0.029 0.000 0.213 173 D C 1.226 177.743 176.300 0.362 0.000 1.110 173 D CA 0.339 54.478 54.000 0.232 0.000 0.835 173 D CB -0.021 40.897 40.800 0.197 0.000 0.965 173 D HN 0.463 nan 8.370 nan 0.000 0.505 174 G N -0.273 108.738 108.800 0.352 0.000 2.143 174 G HA2 -0.246 3.697 3.960 -0.029 0.000 0.249 174 G HA3 -0.246 3.697 3.960 -0.029 0.000 0.249 174 G C -0.563 174.517 174.900 0.299 0.000 0.981 174 G CA 0.116 45.404 45.100 0.314 0.000 0.665 174 G HN 0.238 nan 8.290 nan 0.000 0.528 175 W N 0.045 121.540 121.300 0.325 0.000 2.936 175 W HA 0.754 5.397 4.660 -0.028 0.000 0.338 175 W C 0.327 176.900 176.519 0.090 0.000 1.121 175 W CA -1.082 56.425 57.345 0.270 0.000 1.209 175 W CB 1.108 30.646 29.460 0.131 0.000 1.420 175 W HN 0.363 nan 8.180 nan 0.000 0.516 176 I N -0.104 120.620 120.570 0.257 0.000 2.689 176 I HA 0.660 4.812 4.170 -0.029 0.000 0.299 176 I C -1.036 175.162 176.117 0.134 0.000 1.059 176 I CA -1.303 60.022 61.300 0.041 0.000 1.055 176 I CB 2.296 40.163 38.000 -0.221 0.000 1.243 176 I HN 0.447 nan 8.210 nan 0.000 0.425 177 Q N 4.751 124.604 119.800 0.089 0.000 2.327 177 Q HA 0.691 5.013 4.340 -0.029 0.000 0.270 177 Q C -1.611 174.426 176.000 0.062 0.000 1.022 177 Q CA -0.712 55.139 55.803 0.081 0.000 0.773 177 Q CB 2.171 30.951 28.738 0.070 0.000 1.251 177 Q HN 0.775 nan 8.270 nan 0.000 0.457 178 V N 0.738 120.680 119.914 0.045 0.000 2.925 178 V HA 0.772 4.874 4.120 -0.029 0.000 0.311 178 V C -0.133 175.990 176.094 0.050 0.000 1.104 178 V CA -0.752 61.573 62.300 0.042 0.000 0.954 178 V CB 1.534 33.342 31.823 -0.025 0.000 1.022 178 V HN 0.823 nan 8.190 nan 0.000 0.427 179 S N 2.471 118.211 115.700 0.066 0.000 2.614 179 S HA 0.311 4.764 4.470 -0.029 0.000 0.265 179 S C 0.827 175.505 174.600 0.129 0.000 1.303 179 S CA 0.309 58.560 58.200 0.085 0.000 1.000 179 S CB 0.536 63.784 63.200 0.081 0.000 0.935 179 S HN 1.235 nan 8.310 nan 0.000 0.551 180 Y N 1.200 121.502 120.300 0.004 0.000 2.081 180 Y HA -0.187 4.345 4.550 -0.030 0.000 0.280 180 Y C 2.221 178.175 175.900 0.090 0.000 1.163 180 Y CA 2.423 60.538 58.100 0.025 0.000 1.135 180 Y CB -0.697 37.760 38.460 -0.004 0.000 0.970 180 Y HN 0.897 nan 8.280 nan 0.000 0.498 181 E N -0.552 119.591 120.200 -0.095 0.000 2.152 181 E HA -0.214 4.119 4.350 -0.029 0.000 0.192 181 E C 2.178 178.698 176.600 -0.133 0.000 0.983 181 E CA 1.011 57.279 56.400 -0.219 0.000 0.818 181 E CB -0.100 29.534 29.700 -0.110 0.000 0.758 181 E HN 0.659 nan 8.360 nan 0.000 0.467 182 Q N -0.191 119.594 119.800 -0.026 0.000 2.050 182 Q HA -0.226 4.097 4.340 -0.029 0.000 0.202 182 Q C 1.996 177.944 176.000 -0.087 0.000 0.980 182 Q CA 1.760 57.565 55.803 0.004 0.000 0.840 182 Q CB -0.317 28.469 28.738 0.080 0.000 0.898 182 Q HN 0.392 nan 8.270 nan 0.000 0.424 183 Y N 1.226 121.401 120.300 -0.208 0.000 2.128 183 Y HA -0.262 4.270 4.550 -0.030 0.000 0.284 183 Y C 1.744 177.458 175.900 -0.310 0.000 1.154 183 Y CA 1.496 59.449 58.100 -0.245 0.000 1.149 183 Y CB -0.283 38.090 38.460 -0.145 0.000 0.976 183 Y HN 0.009 nan 8.280 nan 0.000 0.505 184 L N -0.692 120.209 121.223 -0.536 0.000 2.012 184 L HA -0.262 4.061 4.340 -0.029 0.000 0.210 184 L C 2.679 179.016 176.870 -0.887 0.000 1.073 184 L CA 1.710 56.017 54.840 -0.888 0.000 0.748 184 L CB -0.893 40.672 42.059 -0.824 0.000 0.891 184 L HN 0.177 nan 8.230 nan 0.000 0.431 185 S N -0.563 114.849 115.700 -0.481 0.000 2.368 185 S HA -0.227 4.225 4.470 -0.029 0.000 0.225 185 S C 1.929 176.465 174.600 -0.107 0.000 1.030 185 S CA 1.537 59.617 58.200 -0.201 0.000 0.999 185 S CB -0.227 62.941 63.200 -0.052 0.000 0.844 185 S HN 0.331 nan 8.310 nan 0.000 0.459 186 M N 1.026 120.519 119.600 -0.178 0.000 2.065 186 M HA -0.143 4.320 4.480 -0.029 0.000 0.259 186 M C 1.891 178.099 176.300 -0.152 0.000 1.069 186 M CA 1.695 56.897 55.300 -0.163 0.000 1.110 186 M CB -0.326 32.007 32.600 -0.445 0.000 1.328 186 M HN 0.174 nan 8.290 nan 0.000 0.405 187 V N 0.361 120.085 119.914 -0.316 0.000 2.427 187 V HA -0.255 3.847 4.120 -0.029 0.000 0.248 187 V C 2.199 178.327 176.094 0.057 0.000 1.051 187 V CA 1.507 63.684 62.300 -0.206 0.000 1.048 187 V CB -0.982 30.596 31.823 -0.408 0.000 0.666 187 V HN 0.418 nan 8.190 nan 0.000 0.456 188 F N 1.320 121.185 119.950 -0.141 0.000 2.333 188 F HA -0.102 4.408 4.527 -0.030 0.000 0.300 188 F C 2.615 178.385 175.800 -0.049 0.000 1.083 188 F CA 1.324 59.273 58.000 -0.086 0.000 1.395 188 F CB -1.208 37.742 39.000 -0.082 0.000 1.056 188 F HN 0.386 nan 8.300 nan 0.000 0.529 189 S N -0.538 115.253 115.700 0.151 0.000 2.603 189 S HA 0.006 4.458 4.470 -0.029 0.000 0.220 189 S C 1.937 176.578 174.600 0.069 0.000 0.967 189 S CA 0.029 58.287 58.200 0.096 0.000 0.920 189 S CB -0.814 62.445 63.200 0.098 0.000 0.773 189 S HN 0.325 nan 8.310 nan 0.000 0.529 190 I N 1.009 121.619 120.570 0.067 0.000 2.069 190 I HA -0.116 4.036 4.170 -0.029 0.000 0.237 190 I C 1.184 177.325 176.117 0.040 0.000 1.053 190 I CA 1.104 62.436 61.300 0.054 0.000 1.311 190 I CB -0.290 37.742 38.000 0.052 0.000 1.030 190 I HN 0.249 nan 8.210 nan 0.000 0.398 191 V N 0.000 119.931 119.914 0.028 0.000 2.409 191 V HA 0.000 4.102 4.120 -0.029 0.000 0.244 191 V CA 0.000 62.312 62.300 0.020 0.000 1.235 191 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556