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 2zrt_1_C 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 SMVF 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 0.000 176.114 176.000 0.190 0.000 1.003 25 Q CA 0.000 55.898 55.803 0.158 0.000 1.022 25 Q CB 0.000 28.788 28.738 0.084 0.000 1.108 26 S N 0.165 115.960 115.700 0.158 0.000 2.436 26 S HA -0.029 4.441 4.470 -0.001 0.000 0.228 26 S C 1.559 176.296 174.600 0.229 0.000 1.014 26 S CA 0.704 59.008 58.200 0.173 0.000 0.950 26 S CB -0.295 62.979 63.200 0.122 0.000 0.784 26 S HN 0.417 nan 8.310 nan 0.000 0.504 27 F N 2.787 122.785 119.950 0.080 0.000 2.031 27 F HA 0.114 4.640 4.527 -0.001 0.000 0.295 27 F C 1.912 177.762 175.800 0.083 0.000 1.133 27 F CA 1.426 59.454 58.000 0.047 0.000 1.188 27 F CB -0.620 38.368 39.000 -0.020 0.000 0.974 27 F HN 0.128 nan 8.300 nan 0.000 0.473 28 L N -0.370 120.873 121.223 0.034 0.000 2.261 28 L HA -0.254 4.086 4.340 -0.001 0.000 0.216 28 L C 2.443 179.521 176.870 0.346 0.000 1.114 28 L CA 1.141 56.003 54.840 0.036 0.000 0.777 28 L CB -0.766 41.382 42.059 0.149 0.000 0.910 28 L HN 0.574 nan 8.230 nan 0.000 0.440 29 W N 1.390 122.726 121.300 0.061 0.000 2.441 29 W HA -0.156 4.504 4.660 -0.001 0.000 0.302 29 W C 1.926 178.375 176.519 -0.116 0.000 1.191 29 W CA 1.403 58.633 57.345 -0.191 0.000 1.327 29 W CB -0.222 28.980 29.460 -0.429 0.000 1.128 29 W HN 0.211 nan 8.180 nan 0.000 0.522 30 N N 0.310 118.910 118.700 -0.165 0.000 2.223 30 N HA -0.184 4.556 4.740 -0.001 0.000 0.185 30 N C 1.629 176.943 175.510 -0.327 0.000 1.016 30 N CA 1.538 54.429 53.050 -0.264 0.000 0.863 30 N CB -0.297 38.127 38.487 -0.104 0.000 0.983 30 N HN -0.098 nan 8.380 nan 0.000 0.429 31 V N 0.308 120.004 119.914 -0.363 0.000 2.453 31 V HA -0.163 3.957 4.120 -0.001 0.000 0.247 31 V C 1.639 177.532 176.094 -0.335 0.000 1.048 31 V CA 1.169 63.266 62.300 -0.339 0.000 1.049 31 V CB -0.509 31.054 31.823 -0.433 0.000 0.672 31 V HN 0.297 nan 8.190 nan 0.000 0.457 32 F N 0.947 120.601 119.950 -0.494 0.000 2.269 32 F HA -0.175 4.351 4.527 -0.001 0.000 0.301 32 F C 2.421 177.829 175.800 -0.654 0.000 1.082 32 F CA 1.603 59.198 58.000 -0.675 0.000 1.360 32 F CB -0.031 38.718 39.000 -0.418 0.000 1.041 32 F HN 0.219 nan 8.300 nan 0.000 0.512 33 Q N -0.259 119.161 119.800 -0.634 0.000 2.123 33 Q HA -0.074 4.266 4.340 -0.001 0.000 0.196 33 Q C 2.327 178.055 176.000 -0.454 0.000 0.958 33 Q CA 0.874 56.319 55.803 -0.597 0.000 0.841 33 Q CB -0.399 27.998 28.738 -0.568 0.000 0.915 33 Q HN 0.422 nan 8.270 nan 0.000 0.455 34 R N 0.532 120.808 120.500 -0.373 0.000 2.081 34 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 34 R C 2.305 178.434 176.300 -0.285 0.000 1.131 34 R CA 1.238 57.176 56.100 -0.271 0.000 0.960 34 R CB -0.288 29.890 30.300 -0.204 0.000 0.856 34 R HN 0.055 nan 8.270 nan 0.000 0.436 35 V N 1.047 120.739 119.914 -0.370 0.000 2.759 35 V HA -0.150 3.969 4.120 -0.001 0.000 0.256 35 V C 0.948 176.803 176.094 -0.398 0.000 1.080 35 V CA 1.242 63.324 62.300 -0.363 0.000 1.101 35 V CB -0.345 31.212 31.823 -0.444 0.000 0.698 35 V HN 0.233 nan 8.190 nan 0.000 0.477 36 D N -0.098 120.004 120.400 -0.497 0.000 2.767 36 D HA 0.132 4.772 4.640 -0.001 0.000 0.241 36 D C 1.191 177.322 176.300 -0.282 0.000 1.187 36 D CA -0.176 53.558 54.000 -0.444 0.000 0.999 36 D CB 0.624 41.048 40.800 -0.627 0.000 1.042 36 D HN 0.205 nan 8.370 nan 0.000 0.510 37 K N 0.379 120.653 120.400 -0.209 0.000 2.034 37 K HA -0.186 4.133 4.320 -0.001 0.000 0.214 37 K C 1.466 177.993 176.600 -0.121 0.000 1.051 37 K CA 1.704 57.903 56.287 -0.147 0.000 0.931 37 K CB -0.033 32.401 32.500 -0.110 0.000 0.715 37 K HN 0.332 nan 8.250 nan 0.000 0.446 38 D N -0.038 120.296 120.400 -0.109 0.000 2.378 38 D HA -0.101 4.538 4.640 -0.001 0.000 0.227 38 D C 0.155 176.407 176.300 -0.079 0.000 1.012 38 D CA 0.258 54.211 54.000 -0.080 0.000 0.905 38 D CB 0.071 40.834 40.800 -0.062 0.000 0.895 38 D HN -0.079 nan 8.370 nan 0.000 0.532 39 R N -0.272 120.160 120.500 -0.113 0.000 3.946 39 R HA -0.206 4.134 4.340 -0.001 0.000 0.329 39 R C 0.431 176.698 176.300 -0.056 0.000 1.209 39 R CA 0.791 56.830 56.100 -0.101 0.000 0.909 39 R CB -2.785 27.471 30.300 -0.074 0.000 1.355 39 R HN 0.584 nan 8.270 nan 0.000 0.539 40 S N -2.559 113.110 115.700 -0.052 0.000 2.602 40 S HA 0.426 4.895 4.470 -0.001 0.000 0.257 40 S C 1.777 176.397 174.600 0.033 0.000 1.250 40 S CA -0.146 58.049 58.200 -0.008 0.000 0.986 40 S CB 0.432 63.625 63.200 -0.011 0.000 1.040 40 S HN 0.291 nan 8.310 nan 0.000 0.562 41 G N -0.142 108.700 108.800 0.070 0.000 2.434 41 G HA2 0.145 4.105 3.960 -0.001 0.000 0.214 41 G HA3 0.145 4.105 3.960 -0.001 0.000 0.214 41 G C 0.678 175.699 174.900 0.202 0.000 1.202 41 G CA 1.118 46.302 45.100 0.141 0.000 0.788 41 G HN 1.331 nan 8.290 nan 0.000 0.539 42 V N -1.909 118.079 119.914 0.124 0.000 3.093 42 V HA 0.641 4.761 4.120 -0.001 0.000 0.320 42 V C -0.184 175.912 176.094 0.004 0.000 1.093 42 V CA -1.543 60.842 62.300 0.141 0.000 1.016 42 V CB 1.909 33.807 31.823 0.126 0.000 1.096 42 V HN 0.078 nan 8.190 nan 0.000 0.452 43 I N 2.943 123.514 120.570 0.002 0.000 2.282 43 I HA 0.304 4.474 4.170 -0.001 0.000 0.290 43 I C 0.924 177.032 176.117 -0.014 0.000 1.090 43 I CA 0.398 61.642 61.300 -0.094 0.000 1.231 43 I CB 0.073 38.001 38.000 -0.121 0.000 1.434 43 I HN 0.957 nan 8.210 nan 0.000 0.487 44 S N 4.784 120.467 115.700 -0.028 0.000 2.549 44 S HA -0.075 4.395 4.470 -0.001 0.000 0.278 44 S C 1.650 176.256 174.600 0.011 0.000 1.344 44 S CA 0.271 58.470 58.200 -0.001 0.000 1.025 44 S CB 0.538 63.730 63.200 -0.013 0.000 0.851 44 S HN 0.723 nan 8.310 nan 0.000 0.530 45 D N 1.681 122.097 120.400 0.027 0.000 2.123 45 D HA -0.193 4.446 4.640 -0.001 0.000 0.196 45 D C 1.793 178.110 176.300 0.029 0.000 0.992 45 D CA 1.961 55.984 54.000 0.038 0.000 0.833 45 D CB -1.272 39.554 40.800 0.044 0.000 0.954 45 D HN 0.739 nan 8.370 nan 0.000 0.455 46 T N -0.733 113.831 114.554 0.016 0.000 2.962 46 T HA -0.144 4.206 4.350 -0.001 0.000 0.270 46 T C 1.708 176.406 174.700 -0.003 0.000 1.088 46 T CA 1.269 63.376 62.100 0.013 0.000 1.127 46 T CB -0.304 68.568 68.868 0.007 0.000 0.883 46 T HN 0.571 nan 8.240 nan 0.000 0.493 47 E N -0.089 120.097 120.200 -0.023 0.000 2.481 47 E HA 0.249 4.598 4.350 -0.001 0.000 0.198 47 E C 1.837 178.398 176.600 -0.065 0.000 1.027 47 E CA -0.266 56.102 56.400 -0.054 0.000 0.900 47 E CB -0.105 29.544 29.700 -0.085 0.000 0.993 47 E HN 0.416 nan 8.360 nan 0.000 0.482 48 L N 1.054 122.256 121.223 -0.036 0.000 2.249 48 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 48 L C 2.543 179.375 176.870 -0.063 0.000 1.090 48 L CA 1.251 56.073 54.840 -0.030 0.000 0.802 48 L CB -0.044 42.027 42.059 0.020 0.000 0.947 48 L HN 0.152 nan 8.230 nan 0.000 0.453 49 Q N -0.102 119.683 119.800 -0.024 0.000 2.050 49 Q HA -0.281 4.058 4.340 -0.001 0.000 0.202 49 Q C 1.897 177.901 176.000 0.007 0.000 0.980 49 Q CA 2.126 57.935 55.803 0.010 0.000 0.840 49 Q CB -0.184 28.602 28.738 0.080 0.000 0.898 49 Q HN 0.792 nan 8.270 nan 0.000 0.424 50 Q N -1.317 118.482 119.800 -0.003 0.000 2.515 50 Q HA 0.053 4.393 4.340 -0.001 0.000 0.212 50 Q C 1.247 177.227 176.000 -0.034 0.000 0.970 50 Q CA 0.863 56.662 55.803 -0.006 0.000 0.941 50 Q CB 0.108 28.840 28.738 -0.010 0.000 0.998 50 Q HN 0.333 nan 8.270 nan 0.000 0.518 51 A N 0.490 123.274 122.820 -0.059 0.000 2.252 51 A HA 0.325 4.644 4.320 -0.001 0.000 0.213 51 A C 0.538 178.072 177.584 -0.083 0.000 1.188 51 A CA -0.192 51.808 52.037 -0.062 0.000 0.863 51 A CB 0.433 19.399 19.000 -0.056 0.000 0.893 51 A HN 0.302 nan 8.150 nan 0.000 0.495 52 L N 0.257 121.379 121.223 -0.168 0.000 2.329 52 L HA 0.482 4.822 4.340 -0.001 0.000 0.279 52 L C -0.068 176.759 176.870 -0.071 0.000 1.014 52 L CA -0.512 54.131 54.840 -0.329 0.000 0.814 52 L CB 2.047 43.507 42.059 -0.999 0.000 1.257 52 L HN 0.112 nan 8.230 nan 0.000 0.424 53 S N 1.114 116.848 115.700 0.057 0.000 2.449 53 S HA 0.262 4.732 4.470 -0.001 0.000 0.310 53 S C 0.427 175.210 174.600 0.305 0.000 1.096 53 S CA -0.833 57.466 58.200 0.164 0.000 1.095 53 S CB 0.784 63.967 63.200 -0.029 0.000 1.007 53 S HN 0.724 nan 8.310 nan 0.000 0.474 54 N N 3.366 122.223 118.700 0.262 0.000 2.322 54 N HA 0.199 4.938 4.740 -0.001 0.000 0.194 54 N C 1.074 176.562 175.510 -0.037 0.000 1.126 54 N CA 0.407 53.502 53.050 0.075 0.000 0.845 54 N CB -0.078 38.326 38.487 -0.140 0.000 0.976 54 N HN 0.901 nan 8.380 nan 0.000 0.475 55 G N -0.080 108.672 108.800 -0.080 0.000 2.225 55 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.267 55 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.267 55 G C 0.431 175.284 174.900 -0.080 0.000 1.024 55 G CA 0.977 46.002 45.100 -0.124 0.000 0.784 55 G HN 0.905 nan 8.290 nan 0.000 0.507 56 T N -4.970 109.554 114.554 -0.051 0.000 3.672 56 T HA 0.320 4.669 4.350 -0.001 0.000 0.296 56 T C 0.761 175.581 174.700 0.200 0.000 0.979 56 T CA 0.306 62.454 62.100 0.080 0.000 1.013 56 T CB -0.653 68.264 68.868 0.082 0.000 1.184 56 T HN 1.215 nan 8.240 nan 0.000 0.477 57 W N 1.655 122.969 121.300 0.023 0.000 5.692 57 W HA -0.247 4.412 4.660 -0.002 0.000 0.371 57 W C 0.151 176.685 176.519 0.024 0.000 1.354 57 W CA 1.106 58.465 57.345 0.023 0.000 0.955 57 W CB -2.631 26.839 29.460 0.017 0.000 2.465 57 W HN 0.685 nan 8.180 nan 0.000 1.554 58 T N -3.546 111.102 114.554 0.158 0.000 2.900 58 T HA 0.641 4.990 4.350 -0.001 0.000 0.295 58 T C -2.466 172.288 174.700 0.089 0.000 1.044 58 T CA -2.510 59.657 62.100 0.112 0.000 0.995 58 T CB 2.682 71.594 68.868 0.074 0.000 1.072 58 T HN -0.376 nan 8.240 nan 0.000 0.473 59 P HA 0.213 nan 4.420 nan 0.000 0.267 59 P C -0.433 176.943 177.300 0.128 0.000 1.205 59 P CA -0.494 62.672 63.100 0.110 0.000 0.765 59 P CB 0.043 31.796 31.700 0.089 0.000 0.828 60 F N 3.138 123.102 119.950 0.023 0.000 2.580 60 F HA -0.085 4.442 4.527 -0.001 0.000 0.398 60 F C 1.340 177.151 175.800 0.019 0.000 1.023 60 F CA 0.190 58.205 58.000 0.025 0.000 1.188 60 F CB -0.093 38.927 39.000 0.035 0.000 1.005 60 F HN 0.305 nan 8.300 nan 0.000 0.546 61 N N 8.612 127.227 118.700 -0.142 0.000 2.256 61 N HA -0.094 4.645 4.740 -0.001 0.000 0.277 61 N C -1.712 173.843 175.510 0.075 0.000 1.362 61 N CA -1.097 51.917 53.050 -0.060 0.000 0.861 61 N CB 0.589 38.977 38.487 -0.165 0.000 1.136 61 N HN 0.292 nan 8.380 nan 0.000 0.492 62 P HA -0.112 nan 4.420 nan 0.000 0.221 62 P C 1.187 178.536 177.300 0.081 0.000 1.150 62 P CA 0.645 63.805 63.100 0.101 0.000 0.800 62 P CB 0.270 32.012 31.700 0.071 0.000 0.787 63 V N 0.103 120.048 119.914 0.052 0.000 2.759 63 V HA -0.151 3.968 4.120 -0.001 0.000 0.256 63 V C 2.420 178.538 176.094 0.039 0.000 1.080 63 V CA 2.225 64.549 62.300 0.040 0.000 1.101 63 V CB -1.891 29.949 31.823 0.028 0.000 0.698 63 V HN 0.207 nan 8.190 nan 0.000 0.477 64 T N 0.154 114.736 114.554 0.047 0.000 2.735 64 T HA -0.089 4.260 4.350 -0.001 0.000 0.256 64 T C 1.997 176.784 174.700 0.146 0.000 1.042 64 T CA 1.393 63.531 62.100 0.064 0.000 1.147 64 T CB -0.288 68.601 68.868 0.036 0.000 0.865 64 T HN 0.287 nan 8.240 nan 0.000 0.421 65 V N 1.957 122.000 119.914 0.215 0.000 2.546 65 V HA -0.172 3.948 4.120 -0.001 0.000 0.254 65 V C 2.584 178.750 176.094 0.119 0.000 1.076 65 V CA 1.612 64.019 62.300 0.178 0.000 1.087 65 V CB -0.716 31.210 31.823 0.171 0.000 0.674 65 V HN 0.214 nan 8.190 nan 0.000 0.470 66 R N 1.103 121.661 120.500 0.096 0.000 2.127 66 R HA -0.033 4.307 4.340 -0.001 0.000 0.217 66 R C 2.401 178.739 176.300 0.063 0.000 1.074 66 R CA 1.478 57.621 56.100 0.072 0.000 0.991 66 R CB -0.526 29.807 30.300 0.056 0.000 0.895 66 R HN 0.643 nan 8.270 nan 0.000 0.450 67 S N -0.778 114.957 115.700 0.059 0.000 2.524 67 S HA 0.080 4.549 4.470 -0.001 0.000 0.216 67 S C 1.612 176.243 174.600 0.051 0.000 0.987 67 S CA 0.004 58.228 58.200 0.040 0.000 0.909 67 S CB -0.032 63.179 63.200 0.019 0.000 0.781 67 S HN 0.117 nan 8.310 nan 0.000 0.521 68 I N 2.133 122.765 120.570 0.104 0.000 2.406 68 I HA 0.022 4.192 4.170 -0.001 0.000 0.249 68 I C 2.285 178.513 176.117 0.185 0.000 1.122 68 I CA 0.398 61.796 61.300 0.163 0.000 1.431 68 I CB -1.049 37.094 38.000 0.239 0.000 1.087 68 I HN 0.285 nan 8.210 nan 0.000 0.424 69 I N 1.146 121.805 120.570 0.150 0.000 2.133 69 I HA -0.235 3.934 4.170 -0.001 0.000 0.238 69 I C 2.614 178.805 176.117 0.124 0.000 1.074 69 I CA 1.793 63.186 61.300 0.155 0.000 1.342 69 I CB -1.357 36.712 38.000 0.116 0.000 1.053 69 I HN 0.261 nan 8.210 nan 0.000 0.404 70 S N -0.004 115.737 115.700 0.069 0.000 2.537 70 S HA -0.162 4.308 4.470 -0.001 0.000 0.240 70 S C 1.900 176.491 174.600 -0.014 0.000 0.981 70 S CA 0.785 59.005 58.200 0.033 0.000 0.948 70 S CB -0.528 62.685 63.200 0.020 0.000 0.759 70 S HN 0.356 nan 8.310 nan 0.000 0.531 71 M N 0.232 119.804 119.600 -0.046 0.000 2.081 71 M HA 0.194 4.673 4.480 -0.001 0.000 0.261 71 M C 1.168 177.302 176.300 -0.276 0.000 1.075 71 M CA 1.647 56.815 55.300 -0.220 0.000 1.133 71 M CB -0.134 32.247 32.600 -0.366 0.000 1.330 71 M HN 0.367 nan 8.290 nan 0.000 0.414 72 F N -0.281 119.639 119.950 -0.050 0.000 2.780 72 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 72 F C 0.544 176.350 175.800 0.011 0.000 1.146 72 F CA -0.033 57.953 58.000 -0.024 0.000 1.428 72 F CB -0.097 38.896 39.000 -0.011 0.000 1.115 72 F HN 0.037 nan 8.300 nan 0.000 0.583 73 D N 0.216 120.701 120.400 0.142 0.000 2.325 73 D HA 0.149 4.788 4.640 -0.001 0.000 0.251 73 D C 0.941 177.276 176.300 0.058 0.000 1.196 73 D CA 0.241 54.305 54.000 0.106 0.000 0.866 73 D CB 0.870 41.722 40.800 0.087 0.000 1.101 73 D HN 0.076 nan 8.370 nan 0.000 0.476 74 R N 1.919 122.457 120.500 0.062 0.000 2.164 74 R HA 0.142 4.482 4.340 -0.001 0.000 0.198 74 R C 1.164 177.485 176.300 0.036 0.000 1.028 74 R CA 0.283 56.406 56.100 0.037 0.000 1.083 74 R CB 0.241 30.563 30.300 0.037 0.000 1.026 74 R HN 0.388 nan 8.270 nan 0.000 0.514 75 E N 1.686 121.914 120.200 0.047 0.000 2.485 75 E HA -0.019 4.331 4.350 -0.001 0.000 0.194 75 E C -0.682 175.942 176.600 0.039 0.000 1.098 75 E CA -0.157 56.268 56.400 0.042 0.000 0.878 75 E CB -0.348 29.382 29.700 0.050 0.000 0.939 75 E HN 0.264 nan 8.360 nan 0.000 0.503 76 N N 1.886 120.608 118.700 0.038 0.000 2.652 76 N HA -0.230 4.509 4.740 -0.001 0.000 0.281 76 N C -0.036 175.496 175.510 0.036 0.000 1.084 76 N CA 0.535 53.605 53.050 0.033 0.000 0.775 76 N CB -0.144 38.356 38.487 0.022 0.000 0.923 76 N HN 0.329 nan 8.380 nan 0.000 0.558 77 K N 1.151 121.579 120.400 0.046 0.000 2.564 77 K HA 0.399 4.719 4.320 -0.001 0.000 0.201 77 K C 0.742 177.370 176.600 0.048 0.000 1.086 77 K CA 0.264 56.579 56.287 0.047 0.000 1.062 77 K CB 0.515 33.048 32.500 0.056 0.000 0.849 77 K HN 0.355 nan 8.250 nan 0.000 0.529 78 A N 0.034 122.882 122.820 0.046 0.000 3.408 78 A HA -0.203 4.116 4.320 -0.001 0.000 0.269 78 A C 0.687 178.304 177.584 0.055 0.000 1.124 78 A CA 1.487 53.551 52.037 0.045 0.000 0.999 78 A CB -1.887 17.134 19.000 0.034 0.000 1.067 78 A HN 0.784 nan 8.150 nan 0.000 0.815 79 G N -2.864 105.978 108.800 0.069 0.000 2.975 79 G HA2 0.808 4.767 3.960 -0.001 0.000 0.291 79 G HA3 0.808 4.767 3.960 -0.001 0.000 0.291 79 G C -0.540 174.433 174.900 0.121 0.000 1.334 79 G CA 0.435 45.585 45.100 0.084 0.000 0.843 79 G HN 1.777 nan 8.290 nan 0.000 0.548 80 V N -1.202 118.806 119.914 0.157 0.000 2.841 80 V HA 0.683 4.802 4.120 -0.001 0.000 0.310 80 V C -0.327 175.948 176.094 0.302 0.000 1.090 80 V CA -1.138 61.291 62.300 0.214 0.000 0.930 80 V CB 1.212 33.182 31.823 0.245 0.000 1.014 80 V HN 1.039 nan 8.190 nan 0.000 0.425 81 N N 1.932 120.803 118.700 0.283 0.000 2.381 81 N HA 0.334 5.074 4.740 -0.001 0.000 0.289 81 N C 0.577 176.234 175.510 0.246 0.000 1.288 81 N CA -0.137 53.111 53.050 0.331 0.000 0.960 81 N CB 0.129 38.730 38.487 0.190 0.000 1.116 81 N HN 0.680 nan 8.380 nan 0.000 0.557 82 F N -0.839 118.857 119.950 -0.424 0.000 2.293 82 F HA 0.086 4.613 4.527 0.000 0.000 0.297 82 F C 2.411 178.130 175.800 -0.135 0.000 1.089 82 F CA 1.017 58.569 58.000 -0.746 0.000 1.377 82 F CB -0.493 37.928 39.000 -0.966 0.000 1.051 82 F HN 0.491 nan 8.300 nan 0.000 0.511 83 S N -0.042 115.546 115.700 -0.186 0.000 2.399 83 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 83 S C 1.771 176.292 174.600 -0.132 0.000 1.022 83 S CA 1.731 59.812 58.200 -0.197 0.000 0.983 83 S CB -0.384 62.796 63.200 -0.032 0.000 0.803 83 S HN 0.642 nan 8.310 nan 0.000 0.480 84 E N -0.705 119.487 120.200 -0.013 0.000 2.318 84 E HA 0.095 4.444 4.350 -0.001 0.000 0.193 84 E C 1.421 178.014 176.600 -0.012 0.000 0.998 84 E CA 0.313 56.747 56.400 0.057 0.000 0.859 84 E CB -0.136 29.662 29.700 0.163 0.000 0.812 84 E HN 0.592 nan 8.360 nan 0.000 0.492 85 F N 2.053 121.935 119.950 -0.113 0.000 2.084 85 F HA -0.201 4.326 4.527 0.000 0.000 0.296 85 F C 2.448 178.177 175.800 -0.118 0.000 1.111 85 F CA 1.942 59.916 58.000 -0.043 0.000 1.224 85 F CB -0.683 38.453 39.000 0.228 0.000 0.991 85 F HN -0.014 nan 8.300 nan 0.000 0.471 86 T N -1.937 112.465 114.554 -0.253 0.000 2.802 86 T HA -0.187 4.163 4.350 -0.001 0.000 0.269 86 T C 2.179 176.778 174.700 -0.169 0.000 1.062 86 T CA 1.225 63.177 62.100 -0.246 0.000 1.133 86 T CB -1.590 67.099 68.868 -0.299 0.000 0.852 86 T HN 0.370 nan 8.240 nan 0.000 0.485 87 G N 1.135 109.765 108.800 -0.283 0.000 2.424 87 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.214 87 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.214 87 G C 1.606 175.952 174.900 -0.923 0.000 1.202 87 G CA 0.733 45.570 45.100 -0.439 0.000 0.793 87 G HN 0.455 nan 8.290 nan 0.000 0.534 88 V N 0.101 119.307 119.914 -1.179 0.000 2.231 88 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 88 V C 2.283 178.144 176.094 -0.389 0.000 1.054 88 V CA 2.206 63.987 62.300 -0.865 0.000 1.015 88 V CB -0.924 30.634 31.823 -0.442 0.000 0.638 88 V HN 0.617 nan 8.190 nan 0.000 0.444 89 W N 1.133 121.999 121.300 -0.723 0.000 2.290 89 W HA -0.314 4.346 4.660 -0.001 0.000 0.323 89 W C 2.656 179.067 176.519 -0.179 0.000 1.260 89 W CA 2.764 59.809 57.345 -0.499 0.000 1.266 89 W CB -0.242 28.850 29.460 -0.615 0.000 1.149 89 W HN 0.040 nan 8.180 nan 0.000 0.482 90 K N -0.601 119.831 120.400 0.054 0.000 2.063 90 K HA -0.281 4.038 4.320 -0.001 0.000 0.208 90 K C 2.055 178.604 176.600 -0.085 0.000 1.048 90 K CA 1.936 58.198 56.287 -0.042 0.000 0.928 90 K CB -1.215 31.397 32.500 0.186 0.000 0.713 90 K HN 0.380 nan 8.250 nan 0.000 0.442 91 Y N 1.338 121.584 120.300 -0.089 0.000 2.070 91 Y HA -0.227 4.322 4.550 -0.001 0.000 0.279 91 Y C 2.161 178.134 175.900 0.122 0.000 1.134 91 Y CA 1.733 59.876 58.100 0.072 0.000 1.113 91 Y CB -0.576 38.044 38.460 0.267 0.000 0.981 91 Y HN -0.037 nan 8.280 nan 0.000 0.487 92 I N 0.042 120.648 120.570 0.061 0.000 2.335 92 I HA -0.332 3.838 4.170 -0.001 0.000 0.251 92 I C 2.258 178.378 176.117 0.005 0.000 1.129 92 I CA 2.164 63.516 61.300 0.086 0.000 1.402 92 I CB -0.695 37.347 38.000 0.070 0.000 1.069 92 I HN 0.304 nan 8.210 nan 0.000 0.424 93 T N -0.688 113.688 114.554 -0.298 0.000 2.857 93 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 93 T C 1.554 176.146 174.700 -0.180 0.000 1.048 93 T CA 1.281 63.152 62.100 -0.381 0.000 1.139 93 T CB -0.288 68.072 68.868 -0.846 0.000 0.874 93 T HN 0.271 nan 8.240 nan 0.000 0.455 94 D N 0.387 120.683 120.400 -0.173 0.000 2.117 94 D HA -0.058 4.582 4.640 -0.001 0.000 0.197 94 D C 1.688 177.941 176.300 -0.079 0.000 0.987 94 D CA 0.868 54.775 54.000 -0.155 0.000 0.829 94 D CB -0.328 40.336 40.800 -0.227 0.000 0.961 94 D HN 0.548 nan 8.370 nan 0.000 0.460 95 W N 1.433 122.738 121.300 0.008 0.000 2.363 95 W HA -0.103 4.556 4.660 -0.001 0.000 0.296 95 W C 2.640 179.442 176.519 0.471 0.000 1.212 95 W CA 0.451 57.914 57.345 0.197 0.000 1.260 95 W CB -0.211 29.263 29.460 0.023 0.000 1.131 95 W HN 0.039 nan 8.180 nan 0.000 0.530 96 Q N 0.029 120.156 119.800 0.544 0.000 2.112 96 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 96 Q C 1.622 177.767 176.000 0.242 0.000 0.987 96 Q CA 2.025 57.951 55.803 0.206 0.000 0.858 96 Q CB -0.537 28.152 28.738 -0.081 0.000 0.905 96 Q HN 0.520 nan 8.270 nan 0.000 0.420 97 N N -0.732 118.077 118.700 0.180 0.000 2.109 97 N HA -0.114 4.626 4.740 -0.001 0.000 0.188 97 N C 1.817 177.435 175.510 0.180 0.000 1.034 97 N CA 1.159 54.281 53.050 0.120 0.000 0.846 97 N CB 0.021 38.528 38.487 0.033 0.000 1.010 97 N HN -0.055 nan 8.380 nan 0.000 0.425 98 V N 1.243 121.318 119.914 0.269 0.000 2.278 98 V HA -0.304 3.816 4.120 -0.001 0.000 0.251 98 V C 1.837 178.208 176.094 0.461 0.000 1.062 98 V CA 1.740 64.265 62.300 0.375 0.000 1.038 98 V CB -0.795 31.364 31.823 0.561 0.000 0.646 98 V HN 0.267 nan 8.190 nan 0.000 0.447 99 F N 1.210 121.409 119.950 0.416 0.000 2.011 99 F HA -0.240 4.286 4.527 -0.000 0.000 0.296 99 F C 2.737 178.568 175.800 0.051 0.000 1.144 99 F CA 2.196 60.292 58.000 0.162 0.000 1.185 99 F CB -0.455 38.748 39.000 0.337 0.000 0.961 99 F HN -0.093 nan 8.300 nan 0.000 0.485 100 R N -0.578 120.059 120.500 0.229 0.000 2.139 100 R HA -0.176 4.163 4.340 -0.001 0.000 0.243 100 R C 1.957 178.192 176.300 -0.108 0.000 1.145 100 R CA 1.925 58.046 56.100 0.036 0.000 0.976 100 R CB -1.015 29.337 30.300 0.086 0.000 0.866 100 R HN 0.378 nan 8.270 nan 0.000 0.449 101 T N -0.531 113.938 114.554 -0.142 0.000 2.915 101 T HA -0.120 4.229 4.350 -0.001 0.000 0.269 101 T C 1.164 175.595 174.700 -0.448 0.000 1.071 101 T CA 1.198 63.106 62.100 -0.320 0.000 1.132 101 T CB -0.110 68.489 68.868 -0.447 0.000 0.878 101 T HN 0.386 nan 8.240 nan 0.000 0.479 102 Y N 0.231 120.419 120.300 -0.186 0.000 2.462 102 Y HA 0.222 4.772 4.550 -0.001 0.000 0.253 102 Y C 1.242 176.949 175.900 -0.322 0.000 1.095 102 Y CA -0.572 57.388 58.100 -0.233 0.000 1.283 102 Y CB 0.465 38.792 38.460 -0.222 0.000 1.138 102 Y HN 0.038 nan 8.280 nan 0.000 0.522 103 D N 1.121 121.324 120.400 -0.329 0.000 2.767 103 D HA -0.031 4.609 4.640 -0.001 0.000 0.231 103 D C 1.645 177.838 176.300 -0.178 0.000 1.105 103 D CA 0.083 53.879 54.000 -0.341 0.000 1.024 103 D CB 0.010 40.497 40.800 -0.522 0.000 1.123 103 D HN -0.000 nan 8.370 nan 0.000 0.470 104 R N 1.023 121.451 120.500 -0.121 0.000 2.105 104 R HA -0.156 4.184 4.340 -0.001 0.000 0.239 104 R C 1.328 177.587 176.300 -0.068 0.000 1.135 104 R CA 1.936 57.985 56.100 -0.085 0.000 0.967 104 R CB -0.221 30.046 30.300 -0.056 0.000 0.861 104 R HN 0.384 nan 8.270 nan 0.000 0.442 105 D N -0.670 119.690 120.400 -0.067 0.000 2.349 105 D HA -0.110 4.530 4.640 -0.001 0.000 0.224 105 D C -0.415 175.860 176.300 -0.041 0.000 1.029 105 D CA 0.184 54.155 54.000 -0.047 0.000 0.879 105 D CB -0.359 40.416 40.800 -0.042 0.000 0.906 105 D HN 0.263 nan 8.370 nan 0.000 0.528 106 N N 0.537 119.206 118.700 -0.053 0.000 2.708 106 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 106 N C 0.878 176.382 175.510 -0.009 0.000 1.097 106 N CA 0.973 54.004 53.050 -0.031 0.000 0.710 106 N CB -1.736 36.740 38.487 -0.017 0.000 1.032 106 N HN 0.481 nan 8.380 nan 0.000 0.551 107 S N -1.268 114.420 115.700 -0.020 0.000 2.507 107 S HA 0.145 4.615 4.470 -0.001 0.000 0.235 107 S C 1.693 176.322 174.600 0.048 0.000 0.988 107 S CA 1.108 59.312 58.200 0.007 0.000 0.944 107 S CB 0.155 63.350 63.200 -0.007 0.000 0.762 107 S HN 0.931 nan 8.310 nan 0.000 0.526 108 G N 0.722 109.565 108.800 0.072 0.000 2.148 108 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.254 108 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.254 108 G C -0.007 175.066 174.900 0.289 0.000 0.981 108 G CA 0.770 45.981 45.100 0.185 0.000 0.670 108 G HN 0.466 nan 8.290 nan 0.000 0.528 109 M N -0.884 118.797 119.600 0.135 0.000 2.721 109 M HA 0.554 5.033 4.480 -0.001 0.000 0.271 109 M C -0.634 175.605 176.300 -0.101 0.000 1.259 109 M CA -0.878 54.496 55.300 0.124 0.000 0.835 109 M CB 1.752 34.405 32.600 0.087 0.000 1.689 109 M HN 0.006 nan 8.290 nan 0.000 0.470 110 I N 1.946 122.459 120.570 -0.095 0.000 2.362 110 I HA 0.267 4.436 4.170 -0.001 0.000 0.289 110 I C -0.481 175.586 176.117 -0.084 0.000 0.994 110 I CA -0.753 60.440 61.300 -0.178 0.000 1.158 110 I CB 1.660 39.505 38.000 -0.257 0.000 1.315 110 I HN 0.512 nan 8.210 nan 0.000 0.451 111 D N 5.765 126.112 120.400 -0.088 0.000 2.383 111 D HA 0.070 4.709 4.640 -0.001 0.000 0.248 111 D C 0.947 177.202 176.300 -0.074 0.000 1.170 111 D CA -0.576 53.387 54.000 -0.061 0.000 0.977 111 D CB 1.138 41.905 40.800 -0.055 0.000 1.120 111 D HN 0.429 nan 8.370 nan 0.000 0.481 112 K N 0.254 120.619 120.400 -0.060 0.000 2.034 112 K HA -0.223 4.096 4.320 -0.001 0.000 0.214 112 K C 1.237 177.755 176.600 -0.136 0.000 1.051 112 K CA 1.334 57.573 56.287 -0.080 0.000 0.931 112 K CB -0.017 32.459 32.500 -0.041 0.000 0.715 112 K HN 0.271 nan 8.250 nan 0.000 0.446 113 N N 0.845 119.487 118.700 -0.097 0.000 2.309 113 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 113 N C 1.336 176.779 175.510 -0.112 0.000 1.018 113 N CA 0.992 53.983 53.050 -0.097 0.000 0.876 113 N CB 0.063 38.517 38.487 -0.054 0.000 0.972 113 N HN 0.403 nan 8.380 nan 0.000 0.434 114 E N 0.427 120.559 120.200 -0.112 0.000 2.299 114 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 114 E C 1.904 178.402 176.600 -0.169 0.000 0.998 114 E CA 0.105 56.436 56.400 -0.115 0.000 0.851 114 E CB 0.162 29.790 29.700 -0.120 0.000 0.795 114 E HN 0.253 nan 8.360 nan 0.000 0.492 115 L N 1.068 122.182 121.223 -0.183 0.000 2.162 115 L HA -0.032 4.307 4.340 -0.001 0.000 0.205 115 L C 2.329 179.020 176.870 -0.299 0.000 1.086 115 L CA 1.218 55.950 54.840 -0.181 0.000 0.778 115 L CB -0.004 41.985 42.059 -0.117 0.000 0.928 115 L HN -0.125 nan 8.230 nan 0.000 0.446 116 K N -0.661 119.469 120.400 -0.451 0.000 2.074 116 K HA -0.234 4.085 4.320 -0.001 0.000 0.209 116 K C 2.205 178.692 176.600 -0.188 0.000 1.048 116 K CA 1.739 57.744 56.287 -0.470 0.000 0.926 116 K CB -0.050 32.254 32.500 -0.326 0.000 0.713 116 K HN 0.402 nan 8.250 nan 0.000 0.444 117 Q N -0.098 119.594 119.800 -0.180 0.000 1.990 117 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 117 Q C 2.200 177.952 176.000 -0.412 0.000 0.980 117 Q CA 1.678 57.384 55.803 -0.162 0.000 0.832 117 Q CB -0.455 28.248 28.738 -0.059 0.000 0.897 117 Q HN 0.428 nan 8.270 nan 0.000 0.427 118 A N 0.931 123.351 122.820 -0.666 0.000 1.917 118 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 118 A C 2.198 179.471 177.584 -0.519 0.000 1.182 118 A CA 1.292 52.630 52.037 -1.165 0.000 0.633 118 A CB -0.761 17.918 19.000 -0.535 0.000 0.819 118 A HN 0.346 nan 8.150 nan 0.000 0.448 119 L N -0.799 120.332 121.223 -0.153 0.000 2.240 119 L HA -0.081 4.259 4.340 -0.001 0.000 0.211 119 L C 2.705 179.670 176.870 0.158 0.000 1.106 119 L CA 1.016 55.906 54.840 0.084 0.000 0.793 119 L CB -0.297 41.803 42.059 0.068 0.000 0.927 119 L HN 0.343 nan 8.230 nan 0.000 0.446 120 S N 0.208 115.927 115.700 0.031 0.000 2.368 120 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 120 S C 1.967 176.577 174.600 0.018 0.000 1.030 120 S CA 1.219 59.459 58.200 0.067 0.000 0.999 120 S CB -0.405 62.813 63.200 0.030 0.000 0.844 120 S HN 0.599 nan 8.310 nan 0.000 0.459 121 G N -0.338 108.371 108.800 -0.150 0.000 2.527 121 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.219 121 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.219 121 G C 0.563 175.289 174.900 -0.290 0.000 1.117 121 G CA 0.475 45.437 45.100 -0.230 0.000 0.759 121 G HN 0.499 nan 8.290 nan 0.000 0.556 122 F N -0.230 119.821 119.950 0.169 0.000 2.654 122 F HA 0.398 4.924 4.527 -0.001 0.000 0.303 122 F C 1.722 177.593 175.800 0.118 0.000 1.099 122 F CA -0.677 57.441 58.000 0.196 0.000 1.270 122 F CB 0.492 39.691 39.000 0.331 0.000 1.024 122 F HN 0.164 nan 8.300 nan 0.000 0.548 123 G N -0.421 108.509 108.800 0.216 0.000 2.136 123 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.242 123 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.242 123 G C -0.135 174.774 174.900 0.015 0.000 0.989 123 G CA -0.478 44.666 45.100 0.073 0.000 0.682 123 G HN 0.305 nan 8.290 nan 0.000 0.522 124 Y N 0.924 121.282 120.300 0.096 0.000 2.335 124 Y HA 0.560 5.109 4.550 -0.001 0.000 0.331 124 Y C 1.199 177.121 175.900 0.038 0.000 1.094 124 Y CA -0.408 57.730 58.100 0.063 0.000 1.253 124 Y CB 0.774 39.298 38.460 0.107 0.000 1.203 124 Y HN 0.021 nan 8.280 nan 0.000 0.508 125 R N 5.535 126.107 120.500 0.119 0.000 2.239 125 R HA 0.521 4.860 4.340 -0.001 0.000 0.332 125 R C -1.389 174.910 176.300 -0.003 0.000 0.988 125 R CA -0.443 55.689 56.100 0.053 0.000 0.859 125 R CB 0.628 30.928 30.300 0.000 0.000 1.148 125 R HN 0.705 nan 8.270 nan 0.000 0.482 126 L N 0.818 122.040 121.223 -0.002 0.000 2.393 126 L HA 0.432 4.771 4.340 -0.001 0.000 0.260 126 L C 0.256 177.021 176.870 -0.175 0.000 1.002 126 L CA -1.013 53.741 54.840 -0.143 0.000 0.818 126 L CB 2.426 44.392 42.059 -0.155 0.000 1.369 126 L HN 0.532 nan 8.230 nan 0.000 0.412 127 S N -1.503 114.093 115.700 -0.174 0.000 2.545 127 S HA 0.086 4.556 4.470 -0.001 0.000 0.275 127 S C 0.549 175.088 174.600 -0.102 0.000 1.299 127 S CA -0.649 57.502 58.200 -0.082 0.000 1.048 127 S CB 1.540 64.724 63.200 -0.027 0.000 0.938 127 S HN 0.745 nan 8.310 nan 0.000 0.496 128 D N 1.673 122.104 120.400 0.051 0.000 2.133 128 D HA -0.213 4.427 4.640 -0.001 0.000 0.192 128 D C 1.829 178.191 176.300 0.104 0.000 1.001 128 D CA 1.672 55.779 54.000 0.178 0.000 0.844 128 D CB -0.124 40.757 40.800 0.134 0.000 0.944 128 D HN 0.669 nan 8.370 nan 0.000 0.447 129 Q N -0.528 119.309 119.800 0.061 0.000 2.047 129 Q HA -0.224 4.115 4.340 -0.001 0.000 0.211 129 Q C 2.321 178.356 176.000 0.059 0.000 1.005 129 Q CA 1.377 57.212 55.803 0.053 0.000 0.866 129 Q CB -0.920 27.847 28.738 0.049 0.000 0.938 129 Q HN 0.461 nan 8.270 nan 0.000 0.414 130 F N 0.617 120.505 119.950 -0.104 0.000 2.216 130 F HA -0.178 4.348 4.527 -0.001 0.000 0.300 130 F C 2.046 177.801 175.800 -0.074 0.000 1.085 130 F CA 1.578 59.506 58.000 -0.120 0.000 1.326 130 F CB -0.290 38.600 39.000 -0.183 0.000 1.027 130 F HN 0.240 nan 8.300 nan 0.000 0.497 131 H N -0.518 118.537 119.070 -0.024 0.000 2.422 131 H HA -0.178 4.378 4.556 -0.001 0.000 0.298 131 H C 1.732 176.964 175.328 -0.159 0.000 1.098 131 H CA 1.307 57.299 56.048 -0.094 0.000 1.315 131 H CB -0.106 29.658 29.762 0.004 0.000 1.382 131 H HN 0.257 nan 8.280 nan 0.000 0.523 132 D N 0.506 120.895 120.400 -0.019 0.000 2.084 132 D HA -0.135 4.504 4.640 -0.001 0.000 0.194 132 D C 2.155 178.370 176.300 -0.142 0.000 0.990 132 D CA 0.986 54.951 54.000 -0.058 0.000 0.826 132 D CB -0.389 40.389 40.800 -0.038 0.000 0.971 132 D HN 0.370 nan 8.370 nan 0.000 0.453 133 I N 0.308 120.735 120.570 -0.239 0.000 2.236 133 I HA -0.270 3.899 4.170 -0.001 0.000 0.249 133 I C 2.250 178.155 176.117 -0.353 0.000 1.102 133 I CA 0.633 61.747 61.300 -0.309 0.000 1.365 133 I CB -0.180 37.580 38.000 -0.400 0.000 1.051 133 I HN -0.001 nan 8.210 nan 0.000 0.420 134 L N 0.257 121.238 121.223 -0.404 0.000 2.056 134 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 134 L C 2.309 179.173 176.870 -0.009 0.000 1.078 134 L CA 1.672 56.389 54.840 -0.204 0.000 0.749 134 L CB -0.465 41.501 42.059 -0.155 0.000 0.901 134 L HN 0.134 nan 8.230 nan 0.000 0.433 135 I N -0.876 119.676 120.570 -0.030 0.000 2.252 135 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 135 I C 2.576 178.673 176.117 -0.034 0.000 1.102 135 I CA 1.135 62.440 61.300 0.009 0.000 1.385 135 I CB -1.033 36.964 38.000 -0.004 0.000 1.064 135 I HN 0.317 nan 8.210 nan 0.000 0.414 136 R N 0.874 121.314 120.500 -0.099 0.000 2.070 136 R HA -0.208 4.131 4.340 -0.001 0.000 0.233 136 R C 2.321 178.507 176.300 -0.190 0.000 1.137 136 R CA 1.478 57.504 56.100 -0.123 0.000 0.945 136 R CB -0.346 29.874 30.300 -0.133 0.000 0.845 136 R HN 0.086 nan 8.270 nan 0.000 0.430 137 K N 0.416 120.611 120.400 -0.341 0.000 2.063 137 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 137 K C 1.387 177.606 176.600 -0.636 0.000 1.048 137 K CA 1.725 57.642 56.287 -0.616 0.000 0.928 137 K CB -0.128 31.754 32.500 -1.031 0.000 0.713 137 K HN 0.154 nan 8.250 nan 0.000 0.442 138 F N -0.544 119.366 119.950 -0.066 0.000 2.720 138 F HA 0.190 4.716 4.527 -0.001 0.000 0.301 138 F C 0.164 175.933 175.800 -0.052 0.000 1.103 138 F CA -0.626 57.336 58.000 -0.063 0.000 1.291 138 F CB 0.103 39.060 39.000 -0.071 0.000 1.086 138 F HN -0.076 nan 8.300 nan 0.000 0.592 139 D N 1.121 121.570 120.400 0.081 0.000 2.363 139 D HA 0.067 4.707 4.640 -0.001 0.000 0.263 139 D C 1.138 177.449 176.300 0.017 0.000 1.258 139 D CA 0.361 54.388 54.000 0.045 0.000 0.907 139 D CB 0.688 41.501 40.800 0.021 0.000 1.107 139 D HN 0.167 nan 8.370 nan 0.000 0.495 140 R N 2.245 122.755 120.500 0.017 0.000 2.195 140 R HA 0.041 4.381 4.340 -0.001 0.000 0.197 140 R C 1.406 177.710 176.300 0.006 0.000 0.990 140 R CA 0.064 56.166 56.100 0.004 0.000 1.048 140 R CB 0.167 30.464 30.300 -0.004 0.000 0.997 140 R HN 0.468 nan 8.270 nan 0.000 0.502 141 Q N 0.536 120.344 119.800 0.013 0.000 2.541 141 Q HA 0.021 4.360 4.340 -0.001 0.000 0.215 141 Q C 0.646 176.658 176.000 0.020 0.000 0.977 141 Q CA 0.886 56.702 55.803 0.022 0.000 0.934 141 Q CB -0.092 28.666 28.738 0.032 0.000 0.988 141 Q HN 0.494 nan 8.270 nan 0.000 0.521 142 G N 2.009 110.816 108.800 0.012 0.000 2.386 142 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.295 142 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.295 142 G C 0.566 175.472 174.900 0.010 0.000 0.979 142 G CA 0.913 46.016 45.100 0.006 0.000 1.193 142 G HN 0.303 nan 8.290 nan 0.000 0.508 143 R N -0.898 119.610 120.500 0.013 0.000 2.582 143 R HA 0.420 4.759 4.340 -0.001 0.000 0.285 143 R C 1.898 178.205 176.300 0.011 0.000 0.940 143 R CA 1.337 57.446 56.100 0.015 0.000 1.072 143 R CB 0.185 30.500 30.300 0.025 0.000 1.527 143 R HN 1.589 nan 8.270 nan 0.000 0.538 144 G N 0.313 109.118 108.800 0.008 0.000 2.157 144 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.239 144 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.239 144 G C -0.161 174.744 174.900 0.008 0.000 0.982 144 G CA 0.332 45.435 45.100 0.004 0.000 0.650 144 G HN 0.319 nan 8.290 nan 0.000 0.527 145 Q N -0.916 118.896 119.800 0.020 0.000 2.484 145 Q HA 0.727 5.066 4.340 -0.001 0.000 0.285 145 Q C -0.487 175.544 176.000 0.053 0.000 1.097 145 Q CA -0.990 54.829 55.803 0.027 0.000 0.802 145 Q CB 2.190 30.945 28.738 0.027 0.000 1.444 145 Q HN 0.320 nan 8.270 nan 0.000 0.429 146 I N 1.202 121.815 120.570 0.073 0.000 2.354 146 I HA 0.449 4.618 4.170 -0.001 0.000 0.292 146 I C 0.139 176.366 176.117 0.183 0.000 0.989 146 I CA -0.569 60.801 61.300 0.117 0.000 1.188 146 I CB 1.609 39.697 38.000 0.148 0.000 1.342 146 I HN 0.633 nan 8.210 nan 0.000 0.457 147 A N 5.086 127.983 122.820 0.129 0.000 2.251 147 A HA 0.212 4.532 4.320 -0.001 0.000 0.278 147 A C 0.706 178.326 177.584 0.060 0.000 1.206 147 A CA 0.046 52.145 52.037 0.104 0.000 0.822 147 A CB 0.079 19.081 19.000 0.003 0.000 1.187 147 A HN 0.753 nan 8.150 nan 0.000 0.504 148 F N 0.642 120.379 119.950 -0.355 0.000 2.113 148 F HA -0.143 4.384 4.527 -0.001 0.000 0.297 148 F C 2.104 177.697 175.800 -0.344 0.000 1.103 148 F CA 2.505 60.162 58.000 -0.571 0.000 1.248 148 F CB -0.173 38.418 39.000 -0.681 0.000 0.999 148 F HN 0.659 nan 8.300 nan 0.000 0.475 149 D N -0.935 119.136 120.400 -0.547 0.000 2.219 149 D HA -0.181 4.459 4.640 -0.001 0.000 0.205 149 D C 1.362 177.360 176.300 -0.503 0.000 0.970 149 D CA 1.294 54.790 54.000 -0.840 0.000 0.851 149 D CB -0.870 39.180 40.800 -1.250 0.000 0.943 149 D HN 0.318 nan 8.370 nan 0.000 0.488 150 D N -0.441 119.780 120.400 -0.298 0.000 2.240 150 D HA -0.042 4.598 4.640 -0.001 0.000 0.206 150 D C 1.643 177.831 176.300 -0.188 0.000 0.963 150 D CA 0.121 54.019 54.000 -0.169 0.000 0.863 150 D CB -0.500 40.282 40.800 -0.030 0.000 0.973 150 D HN 0.150 nan 8.370 nan 0.000 0.501 151 F N 2.133 121.892 119.950 -0.318 0.000 2.095 151 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 151 F C 2.077 177.502 175.800 -0.625 0.000 1.104 151 F CA 1.161 58.964 58.000 -0.327 0.000 1.232 151 F CB -0.404 38.537 39.000 -0.098 0.000 0.987 151 F HN -0.158 nan 8.300 nan 0.000 0.475 152 I N -0.316 119.721 120.570 -0.887 0.000 2.226 152 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 152 I C 2.467 178.102 176.117 -0.803 0.000 1.100 152 I CA 1.128 61.685 61.300 -1.238 0.000 1.374 152 I CB -0.773 36.568 38.000 -1.098 0.000 1.057 152 I HN 0.177 nan 8.210 nan 0.000 0.413 153 Q N 0.988 120.450 119.800 -0.564 0.000 2.119 153 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 153 Q C 2.363 177.989 176.000 -0.623 0.000 0.972 153 Q CA 1.828 57.376 55.803 -0.425 0.000 0.847 153 Q CB -0.480 28.105 28.738 -0.255 0.000 0.903 153 Q HN 0.615 nan 8.270 nan 0.000 0.433 154 G N -0.028 108.230 108.800 -0.903 0.000 2.421 154 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 154 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 154 G C 1.678 176.076 174.900 -0.838 0.000 1.171 154 G CA 1.074 45.314 45.100 -1.432 0.000 0.775 154 G HN 0.412 nan 8.290 nan 0.000 0.543 155 C N 0.514 119.389 119.300 -0.709 0.000 2.440 155 C HA 0.122 4.582 4.460 -0.001 0.000 0.278 155 C C 2.716 177.517 174.990 -0.316 0.000 1.295 155 C CA -0.163 58.546 59.018 -0.515 0.000 1.738 155 C CB -0.770 26.591 27.740 -0.632 0.000 1.987 155 C HN 0.365 nan 8.230 nan 0.000 0.492 156 I N 1.019 121.391 120.570 -0.331 0.000 2.226 156 I HA -0.136 4.033 4.170 -0.001 0.000 0.245 156 I C 2.449 178.495 176.117 -0.118 0.000 1.100 156 I CA 1.691 62.896 61.300 -0.158 0.000 1.374 156 I CB -1.142 36.773 38.000 -0.141 0.000 1.057 156 I HN 0.174 nan 8.210 nan 0.000 0.413 157 V N 0.467 120.276 119.914 -0.176 0.000 2.255 157 V HA -0.219 3.901 4.120 -0.001 0.000 0.243 157 V C 2.544 178.633 176.094 -0.008 0.000 1.038 157 V CA 1.138 63.399 62.300 -0.065 0.000 1.008 157 V CB -0.491 31.325 31.823 -0.012 0.000 0.645 157 V HN 0.300 nan 8.190 nan 0.000 0.449 158 L N -0.303 120.888 121.223 -0.052 0.000 2.129 158 L HA -0.312 4.028 4.340 -0.001 0.000 0.212 158 L C 2.634 179.598 176.870 0.157 0.000 1.087 158 L CA 1.939 56.813 54.840 0.057 0.000 0.757 158 L CB -0.283 41.728 42.059 -0.080 0.000 0.896 158 L HN 0.480 nan 8.230 nan 0.000 0.434 159 Q N -0.488 119.363 119.800 0.085 0.000 2.083 159 Q HA -0.172 4.168 4.340 -0.001 0.000 0.198 159 Q C 2.307 178.344 176.000 0.061 0.000 0.969 159 Q CA 1.235 57.092 55.803 0.091 0.000 0.838 159 Q CB 0.134 28.890 28.738 0.030 0.000 0.900 159 Q HN 0.375 nan 8.270 nan 0.000 0.436 160 R N -0.232 120.293 120.500 0.040 0.000 2.115 160 R HA -0.059 4.281 4.340 -0.001 0.000 0.230 160 R C 2.262 178.600 176.300 0.063 0.000 1.111 160 R CA 0.924 57.047 56.100 0.039 0.000 0.976 160 R CB -0.118 30.196 30.300 0.023 0.000 0.870 160 R HN 0.308 nan 8.270 nan 0.000 0.445 161 L N -0.330 120.941 121.223 0.079 0.000 2.068 161 L HA -0.079 4.260 4.340 -0.001 0.000 0.204 161 L C 2.130 179.068 176.870 0.112 0.000 1.076 161 L CA 1.249 56.144 54.840 0.093 0.000 0.753 161 L CB -0.533 41.586 42.059 0.099 0.000 0.910 161 L HN 0.131 nan 8.230 nan 0.000 0.439 162 T N -1.152 113.472 114.554 0.117 0.000 2.962 162 T HA -0.141 4.209 4.350 -0.001 0.000 0.270 162 T C 1.338 176.104 174.700 0.110 0.000 1.088 162 T CA 0.934 63.094 62.100 0.101 0.000 1.127 162 T CB -0.199 68.711 68.868 0.069 0.000 0.883 162 T HN 0.227 nan 8.240 nan 0.000 0.493 163 D N 0.995 121.449 120.400 0.090 0.000 2.144 163 D HA -0.026 4.614 4.640 -0.001 0.000 0.200 163 D C 2.030 178.398 176.300 0.113 0.000 0.978 163 D CA 0.533 54.579 54.000 0.076 0.000 0.833 163 D CB -0.084 40.745 40.800 0.048 0.000 0.961 163 D HN 0.267 nan 8.370 nan 0.000 0.470 164 I N 0.187 120.845 120.570 0.148 0.000 2.163 164 I HA -0.208 3.961 4.170 -0.001 0.000 0.240 164 I C 2.316 178.604 176.117 0.285 0.000 1.081 164 I CA 0.733 62.160 61.300 0.210 0.000 1.353 164 I CB -1.289 36.821 38.000 0.184 0.000 1.054 164 I HN -0.027 nan 8.210 nan 0.000 0.407 165 F N 2.261 122.268 119.950 0.095 0.000 2.043 165 F HA -0.280 4.247 4.527 -0.001 0.000 0.297 165 F C 2.904 178.762 175.800 0.097 0.000 1.121 165 F CA 1.936 59.980 58.000 0.072 0.000 1.199 165 F CB -0.329 38.669 39.000 -0.004 0.000 0.968 165 F HN -0.076 nan 8.300 nan 0.000 0.478 166 R N -0.357 120.316 120.500 0.290 0.000 2.139 166 R HA -0.221 4.118 4.340 -0.001 0.000 0.243 166 R C 2.415 178.744 176.300 0.049 0.000 1.145 166 R CA 1.695 57.884 56.100 0.148 0.000 0.976 166 R CB -0.424 29.943 30.300 0.110 0.000 0.866 166 R HN 0.321 nan 8.270 nan 0.000 0.449 167 R N -0.520 120.016 120.500 0.060 0.000 2.092 167 R HA -0.135 4.205 4.340 -0.001 0.000 0.231 167 R C 1.452 177.693 176.300 -0.099 0.000 1.119 167 R CA 1.423 57.512 56.100 -0.019 0.000 0.970 167 R CB -0.027 30.262 30.300 -0.018 0.000 0.864 167 R HN 0.260 nan 8.270 nan 0.000 0.440 168 Y N 0.159 120.383 120.300 -0.127 0.000 2.231 168 Y HA -0.046 4.503 4.550 -0.001 0.000 0.294 168 Y C 0.821 176.598 175.900 -0.206 0.000 1.120 168 Y CA 0.574 58.575 58.100 -0.165 0.000 1.141 168 Y CB 0.019 38.353 38.460 -0.209 0.000 1.022 168 Y HN 0.024 nan 8.280 nan 0.000 0.523 169 D N 0.426 120.727 120.400 -0.164 0.000 2.359 169 D HA -0.030 4.609 4.640 -0.001 0.000 0.273 169 D C 0.502 176.773 176.300 -0.047 0.000 1.362 169 D CA 0.590 54.479 54.000 -0.184 0.000 1.010 169 D CB 0.920 41.539 40.800 -0.302 0.000 1.090 169 D HN 0.257 nan 8.370 nan 0.000 0.521 170 T N 1.842 116.382 114.554 -0.023 0.000 2.988 170 T HA -0.099 4.251 4.350 -0.001 0.000 0.240 170 T C 1.200 175.907 174.700 0.012 0.000 1.014 170 T CA 0.468 62.563 62.100 -0.009 0.000 1.155 170 T CB 0.025 68.883 68.868 -0.017 0.000 0.872 170 T HN 0.494 nan 8.240 nan 0.000 0.440 171 D N 1.184 121.598 120.400 0.022 0.000 2.378 171 D HA -0.037 4.603 4.640 -0.001 0.000 0.227 171 D C 0.070 176.403 176.300 0.054 0.000 1.012 171 D CA 0.203 54.223 54.000 0.033 0.000 0.905 171 D CB -0.378 40.441 40.800 0.031 0.000 0.895 171 D HN 0.125 nan 8.370 nan 0.000 0.532 172 Q N 0.181 120.023 119.800 0.069 0.000 2.457 172 Q HA -0.186 4.153 4.340 -0.001 0.000 0.333 172 Q C -0.716 175.357 176.000 0.122 0.000 1.448 172 Q CA 1.218 57.077 55.803 0.093 0.000 0.891 172 Q CB -1.708 27.069 28.738 0.065 0.000 1.142 172 Q HN 0.752 nan 8.270 nan 0.000 0.375 173 D N -3.147 117.365 120.400 0.187 0.000 2.368 173 D HA 0.324 4.964 4.640 -0.001 0.000 0.305 173 D C 0.833 177.336 176.300 0.338 0.000 1.143 173 D CA 0.030 54.190 54.000 0.267 0.000 0.847 173 D CB 0.136 41.122 40.800 0.310 0.000 1.357 173 D HN 0.497 nan 8.370 nan 0.000 0.526 174 G N 0.233 109.198 108.800 0.275 0.000 2.212 174 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.255 174 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.255 174 G C -0.731 174.199 174.900 0.050 0.000 1.062 174 G CA -0.056 45.150 45.100 0.178 0.000 0.815 174 G HN 0.225 nan 8.290 nan 0.000 0.497 175 W N -0.650 120.840 121.300 0.317 0.000 3.138 175 W HA 0.701 5.361 4.660 -0.001 0.000 0.331 175 W C 0.222 176.707 176.519 -0.057 0.000 1.166 175 W CA -1.188 56.273 57.345 0.195 0.000 1.212 175 W CB 1.213 30.727 29.460 0.090 0.000 1.399 175 W HN 0.406 nan 8.180 nan 0.000 0.514 176 I N -0.102 120.536 120.570 0.113 0.000 2.785 176 I HA 0.658 4.828 4.170 -0.001 0.000 0.302 176 I C -0.962 175.198 176.117 0.072 0.000 1.069 176 I CA -1.302 59.956 61.300 -0.071 0.000 1.045 176 I CB 2.287 40.073 38.000 -0.357 0.000 1.236 176 I HN 0.422 nan 8.210 nan 0.000 0.429 177 Q N 4.288 124.118 119.800 0.049 0.000 2.325 177 Q HA 0.710 5.049 4.340 -0.001 0.000 0.270 177 Q C -1.601 174.425 176.000 0.043 0.000 1.020 177 Q CA -0.793 55.044 55.803 0.057 0.000 0.785 177 Q CB 2.479 31.250 28.738 0.054 0.000 1.259 177 Q HN 0.782 nan 8.270 nan 0.000 0.452 178 V N 0.604 120.536 119.914 0.031 0.000 2.841 178 V HA 0.729 4.849 4.120 -0.001 0.000 0.310 178 V C -0.214 175.918 176.094 0.062 0.000 1.090 178 V CA -0.855 61.469 62.300 0.041 0.000 0.930 178 V CB 1.548 33.356 31.823 -0.024 0.000 1.014 178 V HN 0.808 nan 8.190 nan 0.000 0.425 179 S N 2.919 118.669 115.700 0.084 0.000 2.592 179 S HA 0.308 4.778 4.470 -0.001 0.000 0.271 179 S C 0.813 175.506 174.600 0.154 0.000 1.326 179 S CA 0.117 58.381 58.200 0.106 0.000 1.024 179 S CB 0.584 63.845 63.200 0.102 0.000 0.921 179 S HN 1.243 nan 8.310 nan 0.000 0.527 180 Y N 1.541 121.863 120.300 0.036 0.000 2.144 180 Y HA -0.316 4.233 4.550 -0.001 0.000 0.277 180 Y C 2.209 178.182 175.900 0.121 0.000 1.229 180 Y CA 2.613 60.753 58.100 0.067 0.000 1.144 180 Y CB -0.305 38.175 38.460 0.034 0.000 0.953 180 Y HN 0.933 nan 8.280 nan 0.000 0.515 181 E N -1.014 119.210 120.200 0.041 0.000 2.371 181 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 181 E C 1.952 178.535 176.600 -0.029 0.000 1.012 181 E CA 0.486 56.848 56.400 -0.063 0.000 0.860 181 E CB 0.046 29.771 29.700 0.042 0.000 0.811 181 E HN 0.682 nan 8.360 nan 0.000 0.502 182 Q N -0.868 118.952 119.800 0.034 0.000 2.245 182 Q HA -0.135 4.205 4.340 -0.001 0.000 0.201 182 Q C 1.585 177.575 176.000 -0.017 0.000 0.955 182 Q CA 0.847 56.682 55.803 0.054 0.000 0.870 182 Q CB 0.001 28.810 28.738 0.117 0.000 0.945 182 Q HN 0.350 nan 8.270 nan 0.000 0.461 183 Y N 1.139 121.343 120.300 -0.161 0.000 2.153 183 Y HA -0.139 4.411 4.550 -0.001 0.000 0.289 183 Y C 1.741 177.448 175.900 -0.323 0.000 1.127 183 Y CA 1.184 59.153 58.100 -0.218 0.000 1.131 183 Y CB -0.182 38.185 38.460 -0.153 0.000 0.995 183 Y HN -0.046 nan 8.280 nan 0.000 0.505 184 L N -0.455 120.469 121.223 -0.499 0.000 2.042 184 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 184 L C 2.497 178.846 176.870 -0.868 0.000 1.076 184 L CA 1.651 56.016 54.840 -0.792 0.000 0.749 184 L CB -0.814 40.905 42.059 -0.566 0.000 0.893 184 L HN 0.178 nan 8.230 nan 0.000 0.432 185 S N -0.546 114.927 115.700 -0.379 0.000 2.399 185 S HA -0.215 4.255 4.470 -0.001 0.000 0.231 185 S C 1.910 176.411 174.600 -0.166 0.000 1.022 185 S CA 1.488 59.608 58.200 -0.133 0.000 0.983 185 S CB -0.216 62.987 63.200 0.005 0.000 0.803 185 S HN 0.366 nan 8.310 nan 0.000 0.480 186 M N 0.882 120.312 119.600 -0.283 0.000 2.132 186 M HA -0.060 4.419 4.480 -0.001 0.000 0.263 186 M C 1.829 177.964 176.300 -0.275 0.000 1.065 186 M CA 1.341 56.499 55.300 -0.235 0.000 1.122 186 M CB -0.147 32.249 32.600 -0.339 0.000 1.365 186 M HN 0.145 nan 8.290 nan 0.000 0.411 187 V N 0.458 120.063 119.914 -0.514 0.000 2.548 187 V HA -0.142 3.978 4.120 -0.001 0.000 0.249 187 V C 1.288 177.274 176.094 -0.181 0.000 1.055 187 V CA 0.951 63.001 62.300 -0.415 0.000 1.065 187 V CB -0.708 30.762 31.823 -0.588 0.000 0.681 187 V HN 0.262 nan 8.190 nan 0.000 0.462 188 F N 0.000 119.878 119.950 -0.120 0.000 2.286 188 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 188 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 188 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574