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 2zrs_1_D 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 0.000 176.096 176.000 0.161 0.000 1.003 25 Q CA 0.000 55.880 55.803 0.128 0.000 1.022 25 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 26 S N 0.195 115.979 115.700 0.139 0.000 2.311 26 S HA 0.028 4.497 4.470 -0.001 0.000 0.209 26 S C 1.385 176.159 174.600 0.291 0.000 1.029 26 S CA 0.702 59.015 58.200 0.188 0.000 0.968 26 S CB -0.315 62.959 63.200 0.123 0.000 0.946 26 S HN 0.404 nan 8.310 nan 0.000 0.450 27 F N 2.322 122.284 119.950 0.020 0.000 2.039 27 F HA -0.189 4.337 4.527 -0.001 0.000 0.296 27 F C 1.727 177.546 175.800 0.031 0.000 1.119 27 F CA 1.488 59.466 58.000 -0.036 0.000 1.211 27 F CB -1.047 37.843 39.000 -0.184 0.000 0.956 27 F HN 0.146 nan 8.300 nan 0.000 0.496 28 L N -0.825 120.433 121.223 0.058 0.000 2.549 28 L HA -0.201 4.139 4.340 -0.001 0.000 0.229 28 L C 2.128 179.336 176.870 0.563 0.000 1.158 28 L CA 1.038 55.996 54.840 0.196 0.000 0.842 28 L CB -0.995 41.156 42.059 0.153 0.000 0.952 28 L HN 0.504 nan 8.230 nan 0.000 0.452 29 W N -0.035 121.384 121.300 0.198 0.000 2.526 29 W HA -0.080 4.579 4.660 -0.002 0.000 0.294 29 W C 1.716 178.234 176.519 -0.003 0.000 1.181 29 W CA 0.444 57.781 57.345 -0.014 0.000 1.373 29 W CB 0.106 29.448 29.460 -0.197 0.000 1.112 29 W HN 0.199 nan 8.180 nan 0.000 0.545 30 N N 1.159 119.799 118.700 -0.099 0.000 2.270 30 N HA -0.138 4.602 4.740 -0.001 0.000 0.181 30 N C 1.744 177.135 175.510 -0.200 0.000 1.016 30 N CA 1.518 54.438 53.050 -0.215 0.000 0.870 30 N CB -0.895 37.577 38.487 -0.025 0.000 0.979 30 N HN 0.047 nan 8.380 nan 0.000 0.431 31 V N 1.000 120.821 119.914 -0.156 0.000 2.287 31 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 31 V C 1.970 177.880 176.094 -0.305 0.000 1.053 31 V CA 1.384 63.557 62.300 -0.210 0.000 1.027 31 V CB -0.676 31.013 31.823 -0.223 0.000 0.646 31 V HN 0.152 nan 8.190 nan 0.000 0.447 32 F N 0.286 119.957 119.950 -0.465 0.000 2.234 32 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 32 F C 2.387 177.858 175.800 -0.548 0.000 1.087 32 F CA 1.292 58.920 58.000 -0.620 0.000 1.340 32 F CB -0.012 38.765 39.000 -0.372 0.000 1.031 32 F HN 0.108 nan 8.300 nan 0.000 0.500 33 Q N 0.030 119.556 119.800 -0.457 0.000 2.482 33 Q HA -0.035 4.304 4.340 -0.001 0.000 0.209 33 Q C 1.824 177.604 176.000 -0.368 0.000 0.961 33 Q CA 0.584 56.087 55.803 -0.499 0.000 0.945 33 Q CB -0.133 28.211 28.738 -0.657 0.000 1.012 33 Q HN 0.477 nan 8.270 nan 0.000 0.515 34 R N -1.038 119.249 120.500 -0.356 0.000 2.310 34 R HA 0.101 4.441 4.340 -0.001 0.000 0.199 34 R C 1.650 177.777 176.300 -0.288 0.000 0.891 34 R CA 0.335 56.275 56.100 -0.267 0.000 1.060 34 R CB 0.693 30.869 30.300 -0.206 0.000 1.188 34 R HN 0.021 nan 8.270 nan 0.000 0.607 35 V N 1.193 120.869 119.914 -0.396 0.000 2.591 35 V HA -0.103 4.017 4.120 -0.001 0.000 0.249 35 V C 0.701 176.541 176.094 -0.423 0.000 1.053 35 V CA 1.229 63.293 62.300 -0.394 0.000 1.068 35 V CB -0.300 31.237 31.823 -0.477 0.000 0.689 35 V HN 0.179 nan 8.190 nan 0.000 0.462 36 D N 0.629 120.687 120.400 -0.571 0.000 2.662 36 D HA 0.002 4.642 4.640 -0.001 0.000 0.228 36 D C 1.443 177.582 176.300 -0.268 0.000 1.090 36 D CA 0.127 53.854 54.000 -0.456 0.000 1.118 36 D CB 0.275 40.762 40.800 -0.521 0.000 1.129 36 D HN 0.157 nan 8.370 nan 0.000 0.472 37 K N 1.206 121.479 120.400 -0.211 0.000 2.032 37 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 37 K C 1.009 177.542 176.600 -0.113 0.000 1.048 37 K CA 2.006 58.205 56.287 -0.148 0.000 0.927 37 K CB -0.005 32.426 32.500 -0.116 0.000 0.712 37 K HN 0.328 nan 8.250 nan 0.000 0.441 38 D N -0.617 119.724 120.400 -0.098 0.000 2.323 38 D HA -0.047 4.592 4.640 -0.001 0.000 0.209 38 D C -0.444 175.815 176.300 -0.068 0.000 0.973 38 D CA 0.156 54.115 54.000 -0.069 0.000 0.874 38 D CB -0.085 40.685 40.800 -0.050 0.000 0.930 38 D HN 0.148 nan 8.370 nan 0.000 0.521 39 R N -0.165 120.278 120.500 -0.095 0.000 3.076 39 R HA -0.110 4.230 4.340 -0.001 0.000 0.261 39 R C -0.119 176.166 176.300 -0.024 0.000 0.930 39 R CA 0.744 56.798 56.100 -0.076 0.000 0.649 39 R CB -2.580 27.678 30.300 -0.069 0.000 1.350 39 R HN 0.471 nan 8.270 nan 0.000 0.453 40 S N -1.254 114.436 115.700 -0.017 0.000 2.575 40 S HA 0.286 4.755 4.470 -0.001 0.000 0.237 40 S C 1.451 176.098 174.600 0.079 0.000 0.975 40 S CA 0.358 58.571 58.200 0.022 0.000 0.960 40 S CB 1.313 64.518 63.200 0.007 0.000 0.822 40 S HN 0.967 nan 8.310 nan 0.000 0.472 41 G N 0.555 109.435 108.800 0.134 0.000 2.284 41 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.268 41 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.268 41 G C 0.118 175.242 174.900 0.372 0.000 0.980 41 G CA 0.576 45.829 45.100 0.254 0.000 0.631 41 G HN 0.990 nan 8.290 nan 0.000 0.548 42 V N 1.399 121.457 119.914 0.241 0.000 2.525 42 V HA 0.465 4.584 4.120 -0.001 0.000 0.299 42 V C 0.415 176.554 176.094 0.076 0.000 1.034 42 V CA -0.891 61.546 62.300 0.229 0.000 0.863 42 V CB 1.864 33.775 31.823 0.146 0.000 0.999 42 V HN 0.297 nan 8.190 nan 0.000 0.423 43 I N 3.954 124.553 120.570 0.048 0.000 2.494 43 I HA 0.107 4.276 4.170 -0.001 0.000 0.289 43 I C 1.100 177.216 176.117 -0.002 0.000 1.106 43 I CA 0.573 61.814 61.300 -0.098 0.000 1.369 43 I CB 0.791 38.704 38.000 -0.145 0.000 1.410 43 I HN 0.651 nan 8.210 nan 0.000 0.523 44 S N 4.390 120.073 115.700 -0.027 0.000 2.580 44 S HA -0.085 4.384 4.470 -0.001 0.000 0.261 44 S C 1.021 175.634 174.600 0.022 0.000 1.366 44 S CA -0.404 57.798 58.200 0.004 0.000 0.996 44 S CB 0.541 63.734 63.200 -0.011 0.000 0.902 44 S HN 0.631 nan 8.310 nan 0.000 0.566 45 D N 0.352 120.773 120.400 0.035 0.000 2.363 45 D HA -0.009 4.630 4.640 -0.001 0.000 0.220 45 D C 1.724 178.053 176.300 0.048 0.000 0.994 45 D CA 0.886 54.916 54.000 0.051 0.000 0.890 45 D CB -0.052 40.779 40.800 0.052 0.000 0.906 45 D HN 0.676 nan 8.370 nan 0.000 0.530 46 T N -3.342 111.228 114.554 0.027 0.000 3.023 46 T HA 0.141 4.490 4.350 -0.001 0.000 0.249 46 T C 1.767 176.471 174.700 0.005 0.000 1.050 46 T CA -0.031 62.083 62.100 0.024 0.000 1.088 46 T CB 0.160 69.036 68.868 0.015 0.000 0.946 46 T HN -0.007 nan 8.240 nan 0.000 0.480 47 E N 1.587 121.775 120.200 -0.019 0.000 2.012 47 E HA -0.086 4.263 4.350 -0.001 0.000 0.197 47 E C 2.016 178.583 176.600 -0.054 0.000 1.007 47 E CA 1.573 57.939 56.400 -0.057 0.000 0.816 47 E CB -0.317 29.319 29.700 -0.106 0.000 0.762 47 E HN 0.517 nan 8.360 nan 0.000 0.451 48 L N 0.168 121.371 121.223 -0.034 0.000 2.456 48 L HA -0.089 4.250 4.340 -0.001 0.000 0.224 48 L C 1.975 178.822 176.870 -0.039 0.000 1.148 48 L CA 1.535 56.362 54.840 -0.022 0.000 0.825 48 L CB -0.421 41.674 42.059 0.059 0.000 0.937 48 L HN 0.043 nan 8.230 nan 0.000 0.450 49 Q N -0.131 119.673 119.800 0.008 0.000 2.291 49 Q HA -0.137 4.202 4.340 -0.001 0.000 0.205 49 Q C 1.703 177.720 176.000 0.028 0.000 0.970 49 Q CA 1.199 57.033 55.803 0.051 0.000 0.876 49 Q CB 0.095 28.894 28.738 0.103 0.000 0.935 49 Q HN 0.724 nan 8.270 nan 0.000 0.455 50 Q N -1.622 118.174 119.800 -0.006 0.000 2.402 50 Q HA 0.114 4.453 4.340 -0.001 0.000 0.206 50 Q C 1.353 177.329 176.000 -0.040 0.000 0.919 50 Q CA 0.815 56.611 55.803 -0.012 0.000 0.923 50 Q CB 0.488 29.213 28.738 -0.023 0.000 1.048 50 Q HN 0.314 nan 8.270 nan 0.000 0.515 51 A N -0.009 122.770 122.820 -0.068 0.000 2.014 51 A HA 0.194 4.513 4.320 -0.001 0.000 0.210 51 A C 1.304 178.821 177.584 -0.113 0.000 1.188 51 A CA -0.013 51.974 52.037 -0.083 0.000 0.731 51 A CB 0.102 19.052 19.000 -0.083 0.000 0.858 51 A HN 0.147 nan 8.150 nan 0.000 0.464 52 L N -0.702 120.404 121.223 -0.196 0.000 2.464 52 L HA 0.439 4.778 4.340 -0.001 0.000 0.224 52 L C 0.564 177.295 176.870 -0.232 0.000 1.219 52 L CA 0.028 54.644 54.840 -0.374 0.000 0.831 52 L CB 0.822 42.303 42.059 -0.964 0.000 1.284 52 L HN 0.322 nan 8.230 nan 0.000 0.522 53 S N -0.996 114.588 115.700 -0.193 0.000 2.578 53 S HA 0.308 4.777 4.470 -0.001 0.000 0.272 53 S C -0.804 173.962 174.600 0.277 0.000 1.145 53 S CA -0.697 57.544 58.200 0.067 0.000 0.835 53 S CB 1.216 64.375 63.200 -0.068 0.000 1.104 53 S HN 0.726 nan 8.310 nan 0.000 0.458 54 N N 0.824 119.655 118.700 0.218 0.000 2.194 54 N HA 0.265 5.004 4.740 -0.001 0.000 0.231 54 N C 0.750 176.222 175.510 -0.064 0.000 1.247 54 N CA 0.340 53.474 53.050 0.140 0.000 0.884 54 N CB 0.339 38.944 38.487 0.198 0.000 1.146 54 N HN 1.228 nan 8.380 nan 0.000 0.516 55 G N 0.588 109.314 108.800 -0.123 0.000 2.356 55 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.296 55 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.296 55 G C 0.200 175.020 174.900 -0.132 0.000 1.022 55 G CA 1.036 46.032 45.100 -0.174 0.000 0.961 55 G HN 0.694 nan 8.290 nan 0.000 0.510 56 T N -5.333 109.167 114.554 -0.089 0.000 3.684 56 T HA 0.271 4.620 4.350 -0.001 0.000 0.317 56 T C 0.921 175.730 174.700 0.182 0.000 0.922 56 T CA 0.369 62.486 62.100 0.029 0.000 0.999 56 T CB -0.683 68.231 68.868 0.078 0.000 1.204 56 T HN 1.185 nan 8.240 nan 0.000 0.534 57 W N 0.561 121.877 121.300 0.026 0.000 2.612 57 W HA -0.274 4.385 4.660 -0.001 0.000 0.266 57 W C 0.487 177.025 176.519 0.032 0.000 1.034 57 W CA 0.935 58.295 57.345 0.025 0.000 0.531 57 W CB -1.657 27.814 29.460 0.019 0.000 2.052 57 W HN 0.502 nan 8.180 nan 0.000 1.427 58 T N 0.064 114.757 114.554 0.232 0.000 2.786 58 T HA 0.481 4.831 4.350 -0.001 0.000 0.283 58 T C -2.186 172.596 174.700 0.137 0.000 0.992 58 T CA -1.974 60.224 62.100 0.163 0.000 0.954 58 T CB 1.238 70.181 68.868 0.124 0.000 0.934 58 T HN -0.352 nan 8.240 nan 0.000 0.440 59 P HA 0.056 nan 4.420 nan 0.000 0.264 59 P C -0.177 177.224 177.300 0.168 0.000 1.179 59 P CA -0.184 63.003 63.100 0.146 0.000 0.763 59 P CB 0.117 31.888 31.700 0.118 0.000 0.806 60 F N 2.663 122.646 119.950 0.056 0.000 2.657 60 F HA -0.092 4.435 4.527 -0.001 0.000 0.347 60 F C 1.169 177.005 175.800 0.060 0.000 1.180 60 F CA 0.466 58.507 58.000 0.068 0.000 1.383 60 F CB 0.120 39.164 39.000 0.073 0.000 1.077 60 F HN 0.309 nan 8.300 nan 0.000 0.622 61 N N 4.978 123.454 118.700 -0.373 0.000 2.406 61 N HA 0.230 4.969 4.740 -0.001 0.000 0.251 61 N C -1.767 173.745 175.510 0.003 0.000 1.069 61 N CA -1.565 51.380 53.050 -0.175 0.000 0.947 61 N CB 1.010 39.326 38.487 -0.286 0.000 1.111 61 N HN 0.220 nan 8.380 nan 0.000 0.497 62 P HA -0.169 nan 4.420 nan 0.000 0.222 62 P C 1.024 178.368 177.300 0.073 0.000 1.142 62 P CA 0.819 63.978 63.100 0.098 0.000 0.788 62 P CB 0.333 32.075 31.700 0.070 0.000 0.767 63 V N 0.533 120.469 119.914 0.036 0.000 2.256 63 V HA -0.174 3.945 4.120 -0.001 0.000 0.240 63 V C 2.546 178.656 176.094 0.026 0.000 1.036 63 V CA 2.631 64.947 62.300 0.026 0.000 1.008 63 V CB -2.043 29.789 31.823 0.015 0.000 0.648 63 V HN 0.122 nan 8.190 nan 0.000 0.453 64 T N 0.795 115.337 114.554 -0.020 0.000 2.760 64 T HA -0.206 4.143 4.350 -0.001 0.000 0.269 64 T C 1.839 176.626 174.700 0.145 0.000 1.047 64 T CA 1.762 63.849 62.100 -0.023 0.000 1.139 64 T CB -0.441 68.310 68.868 -0.196 0.000 0.855 64 T HN 0.317 nan 8.240 nan 0.000 0.471 65 V N 1.050 121.101 119.914 0.229 0.000 2.379 65 V HA -0.072 4.047 4.120 -0.001 0.000 0.245 65 V C 2.704 178.892 176.094 0.158 0.000 1.044 65 V CA 1.254 63.717 62.300 0.273 0.000 1.036 65 V CB -0.596 31.386 31.823 0.265 0.000 0.664 65 V HN 0.296 nan 8.190 nan 0.000 0.453 66 R N 0.656 121.220 120.500 0.107 0.000 2.075 66 R HA -0.100 4.239 4.340 -0.001 0.000 0.232 66 R C 2.492 178.819 176.300 0.045 0.000 1.126 66 R CA 1.800 57.942 56.100 0.070 0.000 0.963 66 R CB -0.486 29.844 30.300 0.049 0.000 0.858 66 R HN 0.575 nan 8.270 nan 0.000 0.435 67 S N 1.113 116.831 115.700 0.030 0.000 2.370 67 S HA -0.128 4.341 4.470 -0.001 0.000 0.226 67 S C 2.052 176.631 174.600 -0.035 0.000 1.033 67 S CA 1.241 59.434 58.200 -0.012 0.000 1.011 67 S CB -0.246 62.939 63.200 -0.025 0.000 0.852 67 S HN 0.284 nan 8.310 nan 0.000 0.457 68 I N 1.269 121.860 120.570 0.035 0.000 2.286 68 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 68 I C 1.800 177.999 176.117 0.137 0.000 1.115 68 I CA 0.836 62.186 61.300 0.082 0.000 1.392 68 I CB -0.252 37.873 38.000 0.208 0.000 1.065 68 I HN 0.256 nan 8.210 nan 0.000 0.418 69 I N 0.162 120.802 120.570 0.116 0.000 2.235 69 I HA -0.187 3.983 4.170 -0.001 0.000 0.241 69 I C 2.858 179.029 176.117 0.091 0.000 1.085 69 I CA 1.726 63.108 61.300 0.137 0.000 1.378 69 I CB -1.689 36.381 38.000 0.115 0.000 1.076 69 I HN 0.283 nan 8.210 nan 0.000 0.415 70 S N 1.274 116.990 115.700 0.027 0.000 2.382 70 S HA -0.233 4.236 4.470 -0.001 0.000 0.228 70 S C 2.013 176.563 174.600 -0.083 0.000 1.027 70 S CA 1.096 59.290 58.200 -0.010 0.000 0.991 70 S CB -0.931 62.257 63.200 -0.020 0.000 0.823 70 S HN 0.491 nan 8.310 nan 0.000 0.469 71 M N -0.318 119.167 119.600 -0.192 0.000 2.763 71 M HA 0.179 4.658 4.480 -0.001 0.000 0.244 71 M C -0.046 175.794 176.300 -0.766 0.000 1.065 71 M CA 1.100 56.117 55.300 -0.472 0.000 1.070 71 M CB -0.377 31.842 32.600 -0.635 0.000 1.494 71 M HN 0.464 nan 8.290 nan 0.000 0.546 72 F N -2.331 117.580 119.950 -0.065 0.000 3.031 72 F HA 0.181 4.707 4.527 -0.001 0.000 0.365 72 F C -0.002 175.797 175.800 -0.002 0.000 1.128 72 F CA -0.853 57.123 58.000 -0.041 0.000 1.068 72 F CB 0.527 39.501 39.000 -0.043 0.000 1.280 72 F HN -0.082 nan 8.300 nan 0.000 0.529 73 D N 1.520 122.005 120.400 0.142 0.000 2.470 73 D HA 0.123 4.763 4.640 -0.001 0.000 0.226 73 D C 1.521 177.866 176.300 0.075 0.000 1.196 73 D CA 0.220 54.286 54.000 0.109 0.000 0.979 73 D CB 0.445 41.294 40.800 0.082 0.000 1.059 73 D HN -0.077 nan 8.370 nan 0.000 0.515 74 R N 2.306 122.856 120.500 0.084 0.000 2.094 74 R HA -0.120 4.219 4.340 -0.001 0.000 0.239 74 R C 0.828 177.155 176.300 0.046 0.000 1.137 74 R CA 1.193 57.328 56.100 0.059 0.000 0.943 74 R CB -0.401 29.935 30.300 0.060 0.000 0.850 74 R HN 0.616 nan 8.270 nan 0.000 0.433 75 E N 0.270 120.501 120.200 0.052 0.000 2.790 75 E HA 0.185 4.535 4.350 -0.001 0.000 0.256 75 E C -0.132 176.494 176.600 0.043 0.000 1.246 75 E CA -0.651 55.775 56.400 0.043 0.000 1.041 75 E CB 0.485 30.213 29.700 0.045 0.000 1.272 75 E HN 0.062 nan 8.360 nan 0.000 0.603 76 N N 0.573 119.295 118.700 0.037 0.000 2.735 76 N HA 0.045 4.785 4.740 -0.001 0.000 0.312 76 N C -0.253 175.278 175.510 0.036 0.000 1.843 76 N CA 0.001 53.071 53.050 0.033 0.000 0.945 76 N CB 0.455 38.955 38.487 0.022 0.000 1.299 76 N HN 0.355 nan 8.380 nan 0.000 0.489 77 K N -0.138 120.291 120.400 0.047 0.000 2.520 77 K HA 0.274 4.593 4.320 -0.001 0.000 0.205 77 K C 0.866 177.495 176.600 0.049 0.000 1.035 77 K CA 0.107 56.423 56.287 0.049 0.000 1.188 77 K CB 0.359 32.896 32.500 0.061 0.000 0.894 77 K HN 0.108 nan 8.250 nan 0.000 0.497 78 A N -0.040 122.806 122.820 0.044 0.000 3.408 78 A HA -0.208 4.111 4.320 -0.001 0.000 0.269 78 A C 0.700 178.318 177.584 0.057 0.000 1.124 78 A CA 1.392 53.454 52.037 0.043 0.000 0.999 78 A CB -1.894 17.125 19.000 0.032 0.000 1.067 78 A HN 0.761 nan 8.150 nan 0.000 0.815 79 G N -2.880 105.964 108.800 0.073 0.000 2.827 79 G HA2 0.729 4.689 3.960 -0.001 0.000 0.296 79 G HA3 0.729 4.689 3.960 -0.001 0.000 0.296 79 G C -0.345 174.633 174.900 0.131 0.000 1.362 79 G CA 0.419 45.577 45.100 0.097 0.000 0.809 79 G HN 1.788 nan 8.290 nan 0.000 0.522 80 V N -0.501 119.519 119.914 0.177 0.000 2.732 80 V HA 0.763 4.883 4.120 -0.001 0.000 0.310 80 V C -0.143 176.122 176.094 0.286 0.000 1.053 80 V CA -0.827 61.606 62.300 0.221 0.000 0.957 80 V CB 1.543 33.520 31.823 0.256 0.000 1.018 80 V HN 1.039 nan 8.190 nan 0.000 0.452 81 N N 2.558 121.404 118.700 0.245 0.000 2.448 81 N HA 0.225 4.965 4.740 -0.001 0.000 0.274 81 N C 0.465 176.082 175.510 0.177 0.000 1.239 81 N CA -0.372 52.831 53.050 0.254 0.000 0.982 81 N CB 0.652 39.231 38.487 0.154 0.000 1.199 81 N HN 0.756 nan 8.380 nan 0.000 0.576 82 F N 0.296 120.075 119.950 -0.285 0.000 2.234 82 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 82 F C 2.335 178.071 175.800 -0.107 0.000 1.087 82 F CA 1.248 58.936 58.000 -0.520 0.000 1.340 82 F CB -0.338 38.194 39.000 -0.780 0.000 1.031 82 F HN 0.513 nan 8.300 nan 0.000 0.500 83 S N -0.389 115.244 115.700 -0.113 0.000 2.547 83 S HA -0.117 4.353 4.470 -0.001 0.000 0.235 83 S C 1.507 176.020 174.600 -0.146 0.000 0.980 83 S CA 1.383 59.493 58.200 -0.151 0.000 0.941 83 S CB -0.381 62.812 63.200 -0.013 0.000 0.763 83 S HN 0.644 nan 8.310 nan 0.000 0.532 84 E N -1.230 118.919 120.200 -0.085 0.000 2.465 84 E HA 0.189 4.538 4.350 -0.001 0.000 0.209 84 E C 1.089 177.626 176.600 -0.106 0.000 0.951 84 E CA -0.138 56.232 56.400 -0.049 0.000 0.997 84 E CB -0.044 29.701 29.700 0.076 0.000 1.025 84 E HN 0.515 nan 8.360 nan 0.000 0.500 85 F N 2.270 122.107 119.950 -0.188 0.000 2.259 85 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 85 F C 2.288 177.963 175.800 -0.208 0.000 1.088 85 F CA 1.850 59.791 58.000 -0.097 0.000 1.358 85 F CB -0.321 38.803 39.000 0.207 0.000 1.040 85 F HN -0.020 nan 8.300 nan 0.000 0.505 86 T N -2.100 112.199 114.554 -0.424 0.000 2.721 86 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 86 T C 2.266 176.789 174.700 -0.295 0.000 1.038 86 T CA 1.344 63.220 62.100 -0.373 0.000 1.145 86 T CB -1.588 67.038 68.868 -0.403 0.000 0.858 86 T HN 0.349 nan 8.240 nan 0.000 0.459 87 G N 0.979 109.526 108.800 -0.422 0.000 2.403 87 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.216 87 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.216 87 G C 1.657 175.932 174.900 -1.043 0.000 1.154 87 G CA 0.761 45.473 45.100 -0.647 0.000 0.784 87 G HN 0.515 nan 8.290 nan 0.000 0.538 88 V N -0.133 119.198 119.914 -0.972 0.000 2.261 88 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 88 V C 2.314 178.183 176.094 -0.375 0.000 1.047 88 V CA 1.721 63.593 62.300 -0.714 0.000 1.015 88 V CB -0.973 30.597 31.823 -0.422 0.000 0.642 88 V HN 0.670 nan 8.190 nan 0.000 0.446 89 W N 1.631 122.529 121.300 -0.671 0.000 2.468 89 W HA -0.158 4.502 4.660 -0.000 0.000 0.262 89 W C 2.299 178.719 176.519 -0.165 0.000 1.241 89 W CA 1.763 58.868 57.345 -0.400 0.000 1.232 89 W CB -0.009 29.167 29.460 -0.473 0.000 1.124 89 W HN 0.192 nan 8.180 nan 0.000 0.597 90 K N -0.616 119.563 120.400 -0.368 0.000 1.980 90 K HA -0.248 4.071 4.320 -0.001 0.000 0.208 90 K C 2.112 178.533 176.600 -0.299 0.000 1.043 90 K CA 1.697 57.683 56.287 -0.501 0.000 0.938 90 K CB -1.209 31.181 32.500 -0.185 0.000 0.724 90 K HN 0.163 nan 8.250 nan 0.000 0.438 91 Y N 1.634 121.834 120.300 -0.166 0.000 2.069 91 Y HA -0.304 4.245 4.550 -0.001 0.000 0.278 91 Y C 1.866 177.796 175.900 0.049 0.000 1.175 91 Y CA 2.337 60.438 58.100 0.001 0.000 1.134 91 Y CB -0.167 38.498 38.460 0.342 0.000 0.965 91 Y HN 0.118 nan 8.280 nan 0.000 0.498 92 I N -1.675 119.052 120.570 0.261 0.000 2.179 92 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 92 I C 2.341 178.540 176.117 0.136 0.000 1.088 92 I CA 1.845 63.328 61.300 0.305 0.000 1.357 92 I CB -0.926 37.209 38.000 0.226 0.000 1.051 92 I HN 0.130 nan 8.210 nan 0.000 0.409 93 T N 0.131 114.555 114.554 -0.217 0.000 2.833 93 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 93 T C 1.527 176.124 174.700 -0.171 0.000 1.054 93 T CA 1.330 63.255 62.100 -0.291 0.000 1.135 93 T CB -0.263 68.153 68.868 -0.755 0.000 0.869 93 T HN 0.304 nan 8.240 nan 0.000 0.466 94 D N 0.067 120.326 120.400 -0.235 0.000 2.084 94 D HA -0.065 4.574 4.640 -0.001 0.000 0.196 94 D C 1.778 178.038 176.300 -0.066 0.000 0.985 94 D CA 0.920 54.783 54.000 -0.229 0.000 0.826 94 D CB -0.357 40.196 40.800 -0.412 0.000 0.978 94 D HN 0.560 nan 8.370 nan 0.000 0.456 95 W N 1.667 122.973 121.300 0.011 0.000 2.341 95 W HA -0.174 4.485 4.660 -0.001 0.000 0.283 95 W C 2.625 179.428 176.519 0.475 0.000 1.215 95 W CA 0.479 57.927 57.345 0.170 0.000 1.211 95 W CB -0.063 29.465 29.460 0.113 0.000 1.131 95 W HN 0.125 nan 8.180 nan 0.000 0.552 96 Q N -0.132 120.026 119.800 0.596 0.000 2.016 96 Q HA -0.182 4.157 4.340 -0.001 0.000 0.200 96 Q C 1.978 178.159 176.000 0.301 0.000 0.978 96 Q CA 1.213 57.237 55.803 0.369 0.000 0.833 96 Q CB -0.472 28.296 28.738 0.050 0.000 0.895 96 Q HN 0.304 nan 8.270 nan 0.000 0.427 97 N N -0.038 118.773 118.700 0.186 0.000 2.289 97 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 97 N C 1.709 177.309 175.510 0.150 0.000 1.016 97 N CA 0.798 53.917 53.050 0.115 0.000 0.872 97 N CB 0.025 38.533 38.487 0.035 0.000 0.973 97 N HN 0.056 nan 8.380 nan 0.000 0.433 98 V N 0.585 120.660 119.914 0.269 0.000 2.379 98 V HA -0.096 4.023 4.120 -0.001 0.000 0.243 98 V C 1.903 178.268 176.094 0.451 0.000 1.035 98 V CA 0.760 63.269 62.300 0.349 0.000 1.035 98 V CB -0.501 31.636 31.823 0.524 0.000 0.673 98 V HN 0.121 nan 8.190 nan 0.000 0.457 99 F N 1.217 121.427 119.950 0.434 0.000 2.087 99 F HA -0.301 4.225 4.527 -0.001 0.000 0.299 99 F C 2.638 178.507 175.800 0.116 0.000 1.100 99 F CA 2.013 60.162 58.000 0.249 0.000 1.226 99 F CB -0.116 39.115 39.000 0.386 0.000 0.983 99 F HN 0.001 nan 8.300 nan 0.000 0.479 100 R N -0.545 120.232 120.500 0.462 0.000 2.105 100 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 100 R C 2.112 178.469 176.300 0.094 0.000 1.135 100 R CA 1.796 58.051 56.100 0.258 0.000 0.967 100 R CB -0.879 29.503 30.300 0.138 0.000 0.861 100 R HN 0.310 nan 8.270 nan 0.000 0.442 101 T N 0.136 114.686 114.554 -0.007 0.000 2.652 101 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 101 T C 1.420 175.932 174.700 -0.314 0.000 1.039 101 T CA 1.550 63.502 62.100 -0.248 0.000 1.153 101 T CB -0.288 68.287 68.868 -0.489 0.000 0.863 101 T HN 0.338 nan 8.240 nan 0.000 0.428 102 Y N 0.723 121.027 120.300 0.006 0.000 2.519 102 Y HA 0.142 4.692 4.550 -0.001 0.000 0.287 102 Y C 1.648 177.488 175.900 -0.099 0.000 1.128 102 Y CA -0.094 57.974 58.100 -0.053 0.000 1.282 102 Y CB 0.187 38.612 38.460 -0.059 0.000 1.027 102 Y HN 0.141 nan 8.280 nan 0.000 0.551 103 D N 1.597 121.998 120.400 0.002 0.000 2.848 103 D HA -0.035 4.604 4.640 -0.001 0.000 0.232 103 D C 0.879 177.204 176.300 0.041 0.000 1.107 103 D CA 0.074 54.083 54.000 0.015 0.000 1.020 103 D CB 0.103 40.986 40.800 0.139 0.000 1.148 103 D HN 0.441 nan 8.370 nan 0.000 0.453 104 R N 0.492 121.008 120.500 0.027 0.000 2.081 104 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 104 R C 1.459 177.772 176.300 0.022 0.000 1.131 104 R CA 1.432 57.543 56.100 0.019 0.000 0.960 104 R CB -0.218 30.091 30.300 0.016 0.000 0.856 104 R HN 0.288 nan 8.270 nan 0.000 0.436 105 D N 0.001 120.416 120.400 0.025 0.000 2.378 105 D HA -0.127 4.513 4.640 -0.001 0.000 0.227 105 D C -0.224 176.096 176.300 0.032 0.000 1.012 105 D CA 0.122 54.137 54.000 0.025 0.000 0.905 105 D CB -0.537 40.276 40.800 0.023 0.000 0.895 105 D HN -0.026 nan 8.370 nan 0.000 0.532 106 N N -0.542 118.183 118.700 0.042 0.000 2.648 106 N HA -0.202 4.537 4.740 -0.001 0.000 0.265 106 N C 0.375 175.916 175.510 0.052 0.000 1.100 106 N CA 0.814 53.893 53.050 0.049 0.000 0.715 106 N CB -1.199 37.307 38.487 0.031 0.000 0.881 106 N HN 0.358 nan 8.380 nan 0.000 0.548 107 S N -0.667 115.077 115.700 0.074 0.000 2.520 107 S HA 0.370 4.839 4.470 -0.001 0.000 0.219 107 S C 1.468 176.124 174.600 0.093 0.000 1.028 107 S CA 0.868 59.112 58.200 0.074 0.000 0.921 107 S CB 0.666 63.909 63.200 0.071 0.000 0.844 107 S HN 1.374 nan 8.310 nan 0.000 0.495 108 G N 1.671 110.551 108.800 0.132 0.000 2.153 108 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.252 108 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.252 108 G C -0.103 174.932 174.900 0.225 0.000 0.994 108 G CA 0.800 45.968 45.100 0.113 0.000 0.698 108 G HN 0.477 nan 8.290 nan 0.000 0.521 109 M N -0.645 119.141 119.600 0.311 0.000 2.470 109 M HA 0.498 4.977 4.480 -0.001 0.000 0.285 109 M C -0.640 175.729 176.300 0.116 0.000 1.213 109 M CA -0.790 54.698 55.300 0.313 0.000 0.901 109 M CB 2.094 34.794 32.600 0.166 0.000 1.718 109 M HN 0.019 nan 8.290 nan 0.000 0.469 110 I N 2.420 122.945 120.570 -0.075 0.000 2.359 110 I HA 0.171 4.341 4.170 -0.001 0.000 0.284 110 I C 0.080 176.157 176.117 -0.068 0.000 1.018 110 I CA -0.505 60.651 61.300 -0.240 0.000 1.173 110 I CB 1.066 38.649 38.000 -0.695 0.000 1.326 110 I HN 0.676 nan 8.210 nan 0.000 0.462 111 D N 5.870 126.255 120.400 -0.026 0.000 2.398 111 D HA 0.041 4.680 4.640 -0.001 0.000 0.264 111 D C 1.326 177.628 176.300 0.003 0.000 1.263 111 D CA -0.570 53.431 54.000 0.003 0.000 1.037 111 D CB 0.701 41.505 40.800 0.006 0.000 1.101 111 D HN 0.248 nan 8.370 nan 0.000 0.551 112 K N -0.050 120.353 120.400 0.005 0.000 2.009 112 K HA -0.249 4.070 4.320 -0.001 0.000 0.210 112 K C 1.391 177.947 176.600 -0.073 0.000 1.049 112 K CA 1.375 57.657 56.287 -0.007 0.000 0.929 112 K CB -0.712 31.787 32.500 -0.002 0.000 0.714 112 K HN 0.436 nan 8.250 nan 0.000 0.440 113 N N 1.358 120.020 118.700 -0.062 0.000 2.635 113 N HA -0.108 4.631 4.740 -0.001 0.000 0.191 113 N C 0.562 176.029 175.510 -0.073 0.000 1.155 113 N CA 0.804 53.808 53.050 -0.077 0.000 0.927 113 N CB 0.173 38.634 38.487 -0.043 0.000 0.976 113 N HN 0.421 nan 8.380 nan 0.000 0.448 114 E N -1.477 118.684 120.200 -0.066 0.000 2.414 114 E HA 0.054 4.404 4.350 -0.001 0.000 0.208 114 E C 1.327 177.879 176.600 -0.079 0.000 0.820 114 E CA 0.127 56.502 56.400 -0.042 0.000 1.143 114 E CB 0.100 29.784 29.700 -0.028 0.000 1.150 114 E HN 0.329 nan 8.360 nan 0.000 0.540 115 L N -0.599 120.600 121.223 -0.040 0.000 2.558 115 L HA 0.289 4.628 4.340 -0.001 0.000 0.225 115 L C 1.925 178.766 176.870 -0.048 0.000 1.128 115 L CA 0.773 55.620 54.840 0.011 0.000 0.868 115 L CB 0.074 42.286 42.059 0.255 0.000 1.006 115 L HN -0.193 nan 8.230 nan 0.000 0.454 116 K N 0.216 120.490 120.400 -0.211 0.000 2.418 116 K HA 0.033 4.352 4.320 -0.001 0.000 0.195 116 K C 1.480 177.945 176.600 -0.225 0.000 1.035 116 K CA 0.666 56.711 56.287 -0.405 0.000 1.003 116 K CB 0.220 32.247 32.500 -0.789 0.000 0.793 116 K HN 0.545 nan 8.250 nan 0.000 0.494 117 Q N -1.254 118.420 119.800 -0.210 0.000 2.396 117 Q HA 0.117 4.457 4.340 -0.001 0.000 0.209 117 Q C 1.369 177.076 176.000 -0.488 0.000 0.906 117 Q CA 0.383 56.082 55.803 -0.174 0.000 0.927 117 Q CB 0.909 29.638 28.738 -0.015 0.000 1.069 117 Q HN 0.242 nan 8.270 nan 0.000 0.523 118 A N 0.344 122.690 122.820 -0.789 0.000 1.909 118 A HA 0.075 4.395 4.320 -0.001 0.000 0.209 118 A C 2.007 178.708 177.584 -1.471 0.000 1.247 118 A CA 0.120 51.143 52.037 -1.690 0.000 0.660 118 A CB -0.462 17.959 19.000 -0.965 0.000 0.910 118 A HN 0.207 nan 8.150 nan 0.000 0.465 119 L N 0.197 121.035 121.223 -0.640 0.000 2.081 119 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 119 L C 2.728 179.437 176.870 -0.270 0.000 1.080 119 L CA 1.488 56.159 54.840 -0.281 0.000 0.754 119 L CB -0.577 41.531 42.059 0.081 0.000 0.893 119 L HN 0.313 nan 8.230 nan 0.000 0.433 120 S N 0.085 115.629 115.700 -0.260 0.000 2.387 120 S HA -0.187 4.282 4.470 -0.001 0.000 0.230 120 S C 2.021 176.516 174.600 -0.175 0.000 1.035 120 S CA 1.339 59.450 58.200 -0.148 0.000 1.014 120 S CB -0.601 62.528 63.200 -0.118 0.000 0.836 120 S HN 0.665 nan 8.310 nan 0.000 0.466 121 G N 0.669 109.240 108.800 -0.381 0.000 2.421 121 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.216 121 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.216 121 G C 0.892 175.749 174.900 -0.071 0.000 1.171 121 G CA 0.378 45.349 45.100 -0.215 0.000 0.775 121 G HN 0.616 nan 8.290 nan 0.000 0.543 122 F N 1.218 121.259 119.950 0.150 0.000 2.795 122 F HA 0.314 4.840 4.527 -0.001 0.000 0.303 122 F C 2.107 177.941 175.800 0.057 0.000 1.186 122 F CA 0.052 58.167 58.000 0.192 0.000 1.415 122 F CB 0.120 39.349 39.000 0.381 0.000 1.106 122 F HN 0.335 nan 8.300 nan 0.000 0.558 123 G N -0.501 108.359 108.800 0.100 0.000 2.454 123 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.225 123 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.225 123 G C 0.131 175.003 174.900 -0.047 0.000 1.138 123 G CA -0.309 44.765 45.100 -0.043 0.000 0.667 123 G HN 0.314 nan 8.290 nan 0.000 0.512 124 Y N 2.892 123.227 120.300 0.058 0.000 2.852 124 Y HA 0.331 4.881 4.550 -0.001 0.000 0.343 124 Y C 1.399 177.302 175.900 0.005 0.000 1.280 124 Y CA 0.348 58.465 58.100 0.027 0.000 1.604 124 Y CB 0.339 38.834 38.460 0.058 0.000 1.216 124 Y HN 0.113 nan 8.280 nan 0.000 0.541 125 R N 5.080 125.645 120.500 0.108 0.000 2.295 125 R HA 0.605 4.944 4.340 -0.001 0.000 0.324 125 R C -1.030 175.298 176.300 0.047 0.000 0.968 125 R CA -0.661 55.483 56.100 0.073 0.000 0.837 125 R CB 1.181 31.501 30.300 0.033 0.000 1.133 125 R HN 0.710 nan 8.270 nan 0.000 0.450 126 L N 0.656 121.926 121.223 0.077 0.000 2.376 126 L HA 0.391 4.730 4.340 -0.001 0.000 0.258 126 L C 0.245 177.175 176.870 0.100 0.000 1.013 126 L CA -1.015 53.829 54.840 0.006 0.000 0.822 126 L CB 2.257 44.291 42.059 -0.042 0.000 1.388 126 L HN 0.585 nan 8.230 nan 0.000 0.413 127 S N -1.600 114.124 115.700 0.040 0.000 2.537 127 S HA -0.021 4.449 4.470 -0.001 0.000 0.286 127 S C 0.623 175.382 174.600 0.266 0.000 1.299 127 S CA -0.095 58.174 58.200 0.114 0.000 1.067 127 S CB 0.991 64.230 63.200 0.064 0.000 0.864 127 S HN 0.825 nan 8.310 nan 0.000 0.494 128 D N 2.476 123.027 120.400 0.252 0.000 2.149 128 D HA -0.287 4.353 4.640 -0.001 0.000 0.194 128 D C 2.124 178.611 176.300 0.311 0.000 1.001 128 D CA 2.039 56.211 54.000 0.286 0.000 0.849 128 D CB -0.087 40.771 40.800 0.098 0.000 0.939 128 D HN 0.765 nan 8.370 nan 0.000 0.449 129 Q N -0.536 119.377 119.800 0.189 0.000 2.297 129 Q HA -0.161 4.179 4.340 -0.001 0.000 0.204 129 Q C 2.030 178.107 176.000 0.128 0.000 0.962 129 Q CA 0.627 56.509 55.803 0.130 0.000 0.879 129 Q CB -0.917 27.873 28.738 0.088 0.000 0.947 129 Q HN 0.491 nan 8.270 nan 0.000 0.462 130 F N 2.304 122.245 119.950 -0.016 0.000 2.333 130 F HA -0.106 4.420 4.527 -0.001 0.000 0.300 130 F C 1.321 177.010 175.800 -0.184 0.000 1.083 130 F CA 1.159 59.082 58.000 -0.130 0.000 1.395 130 F CB -0.063 38.811 39.000 -0.210 0.000 1.056 130 F HN 0.119 nan 8.300 nan 0.000 0.529 131 H N -1.142 117.883 119.070 -0.075 0.000 2.524 131 H HA -0.070 4.486 4.556 -0.001 0.000 0.282 131 H C 1.759 176.995 175.328 -0.153 0.000 1.016 131 H CA 1.325 57.291 56.048 -0.137 0.000 1.270 131 H CB -0.271 29.467 29.762 -0.040 0.000 1.394 131 H HN 0.223 nan 8.280 nan 0.000 0.568 132 D N -0.103 120.277 120.400 -0.032 0.000 2.277 132 D HA -0.022 4.618 4.640 -0.001 0.000 0.208 132 D C 1.792 177.999 176.300 -0.154 0.000 0.962 132 D CA 0.577 54.541 54.000 -0.061 0.000 0.865 132 D CB 0.286 41.074 40.800 -0.021 0.000 0.939 132 D HN 0.422 nan 8.370 nan 0.000 0.510 133 I N 0.306 120.699 120.570 -0.295 0.000 2.480 133 I HA -0.111 4.058 4.170 -0.001 0.000 0.251 133 I C 2.424 178.247 176.117 -0.489 0.000 1.124 133 I CA 0.316 61.376 61.300 -0.400 0.000 1.444 133 I CB 0.072 37.796 38.000 -0.461 0.000 1.098 133 I HN -0.073 nan 8.210 nan 0.000 0.428 134 L N 0.575 121.428 121.223 -0.616 0.000 2.093 134 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 134 L C 2.375 179.175 176.870 -0.116 0.000 1.085 134 L CA 1.503 56.104 54.840 -0.397 0.000 0.755 134 L CB 0.041 41.850 42.059 -0.418 0.000 0.904 134 L HN 0.153 nan 8.230 nan 0.000 0.435 135 I N -1.069 119.442 120.570 -0.099 0.000 2.400 135 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 135 I C 2.567 178.656 176.117 -0.048 0.000 1.109 135 I CA 0.511 61.802 61.300 -0.015 0.000 1.425 135 I CB -0.113 37.892 38.000 0.009 0.000 1.094 135 I HN 0.137 nan 8.210 nan 0.000 0.425 136 R N 1.284 121.726 120.500 -0.098 0.000 2.139 136 R HA -0.247 4.092 4.340 -0.001 0.000 0.243 136 R C 2.121 178.328 176.300 -0.156 0.000 1.145 136 R CA 1.587 57.623 56.100 -0.107 0.000 0.976 136 R CB -0.116 30.116 30.300 -0.115 0.000 0.866 136 R HN 0.070 nan 8.270 nan 0.000 0.449 137 K N -1.059 119.195 120.400 -0.242 0.000 2.067 137 K HA 0.018 4.338 4.320 -0.001 0.000 0.203 137 K C 1.232 177.527 176.600 -0.508 0.000 1.048 137 K CA 1.577 57.596 56.287 -0.447 0.000 0.954 137 K CB -0.087 32.011 32.500 -0.670 0.000 0.737 137 K HN 0.214 nan 8.250 nan 0.000 0.444 138 F N 0.121 120.011 119.950 -0.100 0.000 2.653 138 F HA 0.204 4.730 4.527 -0.001 0.000 0.288 138 F C 0.181 175.944 175.800 -0.062 0.000 1.121 138 F CA -0.502 57.444 58.000 -0.091 0.000 1.384 138 F CB 0.095 39.022 39.000 -0.123 0.000 1.115 138 F HN -0.027 nan 8.300 nan 0.000 0.599 139 D N 1.404 121.871 120.400 0.110 0.000 2.531 139 D HA -0.071 4.569 4.640 -0.001 0.000 0.239 139 D C 0.676 177.000 176.300 0.040 0.000 1.144 139 D CA 0.655 54.699 54.000 0.073 0.000 0.869 139 D CB 0.528 41.358 40.800 0.050 0.000 1.160 139 D HN 0.051 nan 8.370 nan 0.000 0.484 140 R N 2.872 123.398 120.500 0.042 0.000 2.727 140 R HA 0.124 4.463 4.340 -0.001 0.000 0.410 140 R C 0.217 176.535 176.300 0.030 0.000 1.101 140 R CA -0.008 56.108 56.100 0.026 0.000 1.045 140 R CB 0.244 30.557 30.300 0.022 0.000 1.380 140 R HN 0.546 nan 8.270 nan 0.000 0.587 141 Q N -1.536 118.285 119.800 0.035 0.000 2.106 141 Q HA 0.199 4.538 4.340 -0.001 0.000 0.230 141 Q C 0.123 176.144 176.000 0.036 0.000 0.720 141 Q CA 0.920 56.748 55.803 0.043 0.000 0.899 141 Q CB 1.467 30.241 28.738 0.060 0.000 1.232 141 Q HN 0.353 nan 8.270 nan 0.000 0.461 142 G N 1.414 110.232 108.800 0.030 0.000 2.370 142 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.268 142 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.268 142 G C 0.015 174.929 174.900 0.023 0.000 1.122 142 G CA 0.335 45.447 45.100 0.021 0.000 0.963 142 G HN 0.111 nan 8.290 nan 0.000 0.500 143 R N -0.350 120.168 120.500 0.029 0.000 2.518 143 R HA 0.338 4.677 4.340 -0.001 0.000 0.419 143 R C 1.494 177.811 176.300 0.027 0.000 0.902 143 R CA 0.779 56.896 56.100 0.028 0.000 1.146 143 R CB -0.091 30.230 30.300 0.036 0.000 1.652 143 R HN 1.695 nan 8.270 nan 0.000 0.555 144 G N 1.687 110.501 108.800 0.025 0.000 2.155 144 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.257 144 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.257 144 G C -0.072 174.847 174.900 0.032 0.000 0.983 144 G CA 0.557 45.669 45.100 0.021 0.000 0.676 144 G HN 0.391 nan 8.290 nan 0.000 0.528 145 Q N -0.448 119.380 119.800 0.046 0.000 2.342 145 Q HA 0.648 4.987 4.340 -0.001 0.000 0.267 145 Q C 0.353 176.406 176.000 0.087 0.000 1.038 145 Q CA -1.094 54.745 55.803 0.059 0.000 0.832 145 Q CB 1.765 30.541 28.738 0.063 0.000 1.323 145 Q HN 0.557 nan 8.270 nan 0.000 0.448 146 I N -0.459 120.177 120.570 0.110 0.000 2.612 146 I HA 0.691 4.861 4.170 -0.001 0.000 0.295 146 I C -0.084 176.168 176.117 0.225 0.000 1.011 146 I CA -0.453 60.947 61.300 0.167 0.000 1.326 146 I CB 0.651 38.805 38.000 0.255 0.000 1.427 146 I HN 0.538 nan 8.210 nan 0.000 0.537 147 A N 3.715 126.671 122.820 0.227 0.000 2.256 147 A HA 0.539 4.859 4.320 -0.001 0.000 0.318 147 A C 0.618 178.418 177.584 0.359 0.000 1.103 147 A CA -0.495 51.700 52.037 0.263 0.000 0.860 147 A CB 0.088 19.171 19.000 0.138 0.000 1.182 147 A HN 0.844 nan 8.150 nan 0.000 0.501 148 F N 1.227 121.221 119.950 0.074 0.000 2.043 148 F HA -0.279 4.247 4.527 -0.001 0.000 0.297 148 F C 2.229 178.055 175.800 0.042 0.000 1.121 148 F CA 3.108 61.114 58.000 0.009 0.000 1.199 148 F CB -0.239 38.550 39.000 -0.352 0.000 0.968 148 F HN 0.760 nan 8.300 nan 0.000 0.478 149 D N 0.055 120.411 120.400 -0.073 0.000 2.154 149 D HA -0.294 4.346 4.640 -0.001 0.000 0.190 149 D C 1.587 177.664 176.300 -0.372 0.000 1.003 149 D CA 2.139 55.838 54.000 -0.501 0.000 0.849 149 D CB -1.420 38.996 40.800 -0.640 0.000 0.942 149 D HN 0.367 nan 8.370 nan 0.000 0.446 150 D N -0.719 119.580 120.400 -0.169 0.000 2.178 150 D HA -0.094 4.545 4.640 -0.001 0.000 0.202 150 D C 1.885 178.087 176.300 -0.164 0.000 0.974 150 D CA 0.344 54.279 54.000 -0.109 0.000 0.841 150 D CB -0.625 40.195 40.800 0.034 0.000 0.953 150 D HN 0.216 nan 8.370 nan 0.000 0.478 151 F N 1.326 121.109 119.950 -0.278 0.000 2.051 151 F HA -0.145 4.381 4.527 -0.001 0.000 0.296 151 F C 2.084 177.472 175.800 -0.688 0.000 1.122 151 F CA 0.782 58.564 58.000 -0.364 0.000 1.201 151 F CB -0.327 38.589 39.000 -0.140 0.000 0.978 151 F HN -0.203 nan 8.300 nan 0.000 0.472 152 I N 0.340 120.465 120.570 -0.743 0.000 2.399 152 I HA -0.286 3.884 4.170 -0.001 0.000 0.254 152 I C 2.193 177.800 176.117 -0.849 0.000 1.146 152 I CA 1.482 62.083 61.300 -1.167 0.000 1.412 152 I CB -1.061 36.360 38.000 -0.965 0.000 1.076 152 I HN 0.295 nan 8.210 nan 0.000 0.432 153 Q N 0.203 119.615 119.800 -0.647 0.000 2.259 153 Q HA 0.093 4.433 4.340 -0.001 0.000 0.201 153 Q C 2.222 177.748 176.000 -0.790 0.000 0.938 153 Q CA 1.412 56.889 55.803 -0.542 0.000 0.872 153 Q CB -0.607 27.892 28.738 -0.399 0.000 0.971 153 Q HN 0.364 nan 8.270 nan 0.000 0.494 154 G N 0.413 108.578 108.800 -1.059 0.000 2.511 154 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.216 154 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.216 154 G C 1.548 175.927 174.900 -0.869 0.000 1.218 154 G CA 1.170 45.402 45.100 -1.446 0.000 0.788 154 G HN 0.502 nan 8.290 nan 0.000 0.560 155 C N 0.672 119.512 119.300 -0.767 0.000 2.413 155 C HA -0.039 4.421 4.460 -0.001 0.000 0.276 155 C C 2.761 177.547 174.990 -0.340 0.000 1.248 155 C CA 0.073 58.749 59.018 -0.570 0.000 1.742 155 C CB -1.058 26.288 27.740 -0.656 0.000 2.017 155 C HN 0.393 nan 8.230 nan 0.000 0.481 156 I N 1.263 121.631 120.570 -0.336 0.000 2.074 156 I HA -0.218 3.952 4.170 -0.001 0.000 0.238 156 I C 2.540 178.559 176.117 -0.163 0.000 1.037 156 I CA 1.883 63.083 61.300 -0.167 0.000 1.301 156 I CB -1.590 36.306 38.000 -0.173 0.000 1.016 156 I HN 0.178 nan 8.210 nan 0.000 0.400 157 V N 0.558 120.320 119.914 -0.254 0.000 2.332 157 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 157 V C 2.590 178.629 176.094 -0.093 0.000 1.055 157 V CA 1.440 63.659 62.300 -0.136 0.000 1.038 157 V CB -0.560 31.227 31.823 -0.061 0.000 0.651 157 V HN 0.344 nan 8.190 nan 0.000 0.450 158 L N -0.396 120.725 121.223 -0.170 0.000 1.955 158 L HA -0.263 4.076 4.340 -0.001 0.000 0.213 158 L C 2.780 179.643 176.870 -0.011 0.000 1.072 158 L CA 2.249 57.010 54.840 -0.131 0.000 0.755 158 L CB -0.521 41.330 42.059 -0.347 0.000 0.888 158 L HN 0.381 nan 8.230 nan 0.000 0.432 159 Q N 0.272 120.082 119.800 0.017 0.000 2.096 159 Q HA -0.256 4.083 4.340 -0.001 0.000 0.208 159 Q C 2.168 178.209 176.000 0.067 0.000 0.993 159 Q CA 1.934 57.819 55.803 0.136 0.000 0.862 159 Q CB -0.169 28.641 28.738 0.120 0.000 0.915 159 Q HN 0.289 nan 8.270 nan 0.000 0.416 160 R N -0.485 120.023 120.500 0.013 0.000 2.081 160 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 160 R C 2.487 178.779 176.300 -0.013 0.000 1.131 160 R CA 1.575 57.670 56.100 -0.008 0.000 0.960 160 R CB -0.513 29.771 30.300 -0.027 0.000 0.856 160 R HN 0.332 nan 8.270 nan 0.000 0.436 161 L N -0.095 121.123 121.223 -0.010 0.000 2.005 161 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 161 L C 2.484 179.378 176.870 0.041 0.000 1.072 161 L CA 1.442 56.277 54.840 -0.008 0.000 0.744 161 L CB -0.844 41.205 42.059 -0.015 0.000 0.895 161 L HN 0.167 nan 8.230 nan 0.000 0.433 162 T N -0.848 113.750 114.554 0.073 0.000 2.720 162 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 162 T C 1.496 176.272 174.700 0.127 0.000 1.037 162 T CA 1.536 63.711 62.100 0.125 0.000 1.144 162 T CB -0.328 68.677 68.868 0.229 0.000 0.864 162 T HN 0.312 nan 8.240 nan 0.000 0.444 163 D N 0.843 121.284 120.400 0.068 0.000 2.106 163 D HA -0.088 4.552 4.640 -0.001 0.000 0.191 163 D C 2.051 178.342 176.300 -0.015 0.000 0.997 163 D CA 0.998 55.010 54.000 0.019 0.000 0.834 163 D CB -0.348 40.449 40.800 -0.005 0.000 0.956 163 D HN 0.242 nan 8.370 nan 0.000 0.448 164 I N 0.303 120.852 120.570 -0.036 0.000 2.264 164 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 164 I C 2.098 178.165 176.117 -0.083 0.000 1.111 164 I CA 0.660 61.878 61.300 -0.137 0.000 1.382 164 I CB -0.354 37.561 38.000 -0.142 0.000 1.060 164 I HN -0.047 nan 8.210 nan 0.000 0.418 165 F N 1.121 121.030 119.950 -0.069 0.000 2.293 165 F HA -0.135 4.391 4.527 -0.001 0.000 0.300 165 F C 2.447 178.250 175.800 0.006 0.000 1.086 165 F CA 1.311 59.312 58.000 0.002 0.000 1.375 165 F CB -0.184 38.809 39.000 -0.011 0.000 1.045 165 F HN -0.043 nan 8.300 nan 0.000 0.516 166 R N -0.490 120.014 120.500 0.008 0.000 2.080 166 R HA -0.069 4.271 4.340 -0.001 0.000 0.222 166 R C 2.248 178.486 176.300 -0.104 0.000 1.107 166 R CA 0.968 57.030 56.100 -0.062 0.000 0.980 166 R CB -0.460 29.834 30.300 -0.010 0.000 0.879 166 R HN 0.083 nan 8.270 nan 0.000 0.439 167 R N 1.213 121.635 120.500 -0.130 0.000 2.096 167 R HA -0.178 4.162 4.340 -0.001 0.000 0.240 167 R C 1.042 177.286 176.300 -0.094 0.000 1.139 167 R CA 1.769 57.768 56.100 -0.169 0.000 0.952 167 R CB -0.921 29.190 30.300 -0.314 0.000 0.854 167 R HN 0.398 nan 8.270 nan 0.000 0.436 168 Y N -0.456 119.757 120.300 -0.146 0.000 2.471 168 Y HA 0.152 4.702 4.550 -0.001 0.000 0.321 168 Y C -0.157 175.559 175.900 -0.307 0.000 1.195 168 Y CA -0.604 57.382 58.100 -0.191 0.000 1.272 168 Y CB 0.310 38.670 38.460 -0.166 0.000 1.097 168 Y HN 0.103 nan 8.280 nan 0.000 0.507 169 D N -0.848 119.463 120.400 -0.148 0.000 2.736 169 D HA 0.173 4.813 4.640 -0.001 0.000 0.243 169 D C 0.111 176.354 176.300 -0.095 0.000 1.304 169 D CA -0.076 53.799 54.000 -0.207 0.000 0.934 169 D CB 1.786 42.350 40.800 -0.394 0.000 1.382 169 D HN -0.023 nan 8.370 nan 0.000 0.571 170 T N 1.528 116.047 114.554 -0.058 0.000 3.246 170 T HA -0.031 4.319 4.350 -0.001 0.000 0.231 170 T C 1.103 175.792 174.700 -0.018 0.000 0.986 170 T CA 0.689 62.772 62.100 -0.029 0.000 1.340 170 T CB -0.348 68.511 68.868 -0.015 0.000 1.063 170 T HN 0.468 nan 8.240 nan 0.000 0.427 171 D N 1.854 122.249 120.400 -0.008 0.000 2.362 171 D HA -0.190 4.449 4.640 -0.001 0.000 0.215 171 D C 0.492 176.804 176.300 0.021 0.000 0.978 171 D CA 0.574 54.579 54.000 0.009 0.000 0.921 171 D CB -0.855 39.956 40.800 0.018 0.000 0.895 171 D HN 0.581 nan 8.370 nan 0.000 0.494 172 Q N -0.440 119.367 119.800 0.010 0.000 2.487 172 Q HA -0.217 4.122 4.340 -0.001 0.000 0.279 172 Q C -0.179 175.872 176.000 0.085 0.000 1.228 172 Q CA 0.807 56.629 55.803 0.032 0.000 0.873 172 Q CB -1.640 27.116 28.738 0.030 0.000 1.260 172 Q HN 0.671 nan 8.270 nan 0.000 0.471 173 D N -0.915 119.553 120.400 0.113 0.000 2.178 173 D HA 0.002 4.641 4.640 -0.001 0.000 0.202 173 D C 1.511 178.006 176.300 0.324 0.000 0.974 173 D CA 1.362 55.498 54.000 0.227 0.000 0.841 173 D CB -0.249 40.703 40.800 0.253 0.000 0.953 173 D HN 0.544 nan 8.370 nan 0.000 0.478 174 G N -1.248 107.693 108.800 0.236 0.000 2.175 174 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.244 174 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.244 174 G C -0.581 174.317 174.900 -0.004 0.000 0.982 174 G CA -0.026 45.166 45.100 0.154 0.000 0.641 174 G HN 0.237 nan 8.290 nan 0.000 0.527 175 W N 1.676 123.114 121.300 0.229 0.000 2.463 175 W HA 0.737 5.396 4.660 -0.001 0.000 0.316 175 W C 0.127 176.695 176.519 0.082 0.000 1.004 175 W CA -1.195 56.253 57.345 0.172 0.000 1.309 175 W CB 0.835 30.346 29.460 0.085 0.000 1.288 175 W HN 0.267 nan 8.180 nan 0.000 0.423 176 I N 0.669 121.384 120.570 0.242 0.000 2.750 176 I HA 0.611 4.781 4.170 -0.001 0.000 0.308 176 I C -0.875 175.294 176.117 0.088 0.000 1.016 176 I CA -1.246 60.093 61.300 0.066 0.000 1.098 176 I CB 1.976 39.895 38.000 -0.136 0.000 1.279 176 I HN 0.503 nan 8.210 nan 0.000 0.454 177 Q N 3.563 123.371 119.800 0.013 0.000 2.333 177 Q HA 0.653 4.992 4.340 -0.001 0.000 0.267 177 Q C -1.759 174.205 176.000 -0.059 0.000 1.012 177 Q CA -0.769 55.038 55.803 0.007 0.000 0.824 177 Q CB 2.264 31.009 28.738 0.012 0.000 1.290 177 Q HN 0.676 nan 8.270 nan 0.000 0.449 178 V N 2.797 122.692 119.914 -0.032 0.000 2.350 178 V HA 0.305 4.425 4.120 -0.001 0.000 0.285 178 V C 0.102 176.189 176.094 -0.012 0.000 1.014 178 V CA -0.938 61.326 62.300 -0.059 0.000 0.831 178 V CB 0.883 32.708 31.823 0.004 0.000 1.000 178 V HN 0.853 nan 8.190 nan 0.000 0.433 179 S N 3.958 119.646 115.700 -0.019 0.000 2.562 179 S HA 0.108 4.578 4.470 -0.001 0.000 0.281 179 S C 1.070 175.722 174.600 0.087 0.000 1.333 179 S CA 0.098 58.320 58.200 0.037 0.000 1.052 179 S CB 0.313 63.533 63.200 0.034 0.000 0.884 179 S HN 0.897 nan 8.310 nan 0.000 0.506 180 Y N 2.458 122.745 120.300 -0.021 0.000 2.133 180 Y HA -0.282 4.267 4.550 -0.001 0.000 0.279 180 Y C 2.093 178.045 175.900 0.088 0.000 1.209 180 Y CA 2.546 60.635 58.100 -0.018 0.000 1.152 180 Y CB -0.288 38.149 38.460 -0.040 0.000 0.961 180 Y HN 0.814 nan 8.280 nan 0.000 0.512 181 E N 0.400 120.601 120.200 0.003 0.000 2.015 181 E HA -0.248 4.102 4.350 -0.001 0.000 0.191 181 E C 2.310 178.879 176.600 -0.051 0.000 0.991 181 E CA 1.644 57.991 56.400 -0.087 0.000 0.802 181 E CB -0.555 29.194 29.700 0.080 0.000 0.759 181 E HN 0.850 nan 8.360 nan 0.000 0.447 182 Q N 0.182 119.983 119.800 0.002 0.000 2.234 182 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 182 Q C 2.162 178.189 176.000 0.046 0.000 0.980 182 Q CA 1.482 57.293 55.803 0.013 0.000 0.869 182 Q CB -0.866 27.827 28.738 -0.075 0.000 0.912 182 Q HN 0.360 nan 8.270 nan 0.000 0.436 183 Y N 2.333 122.575 120.300 -0.097 0.000 2.030 183 Y HA -0.266 4.283 4.550 -0.001 0.000 0.274 183 Y C 2.082 177.939 175.900 -0.071 0.000 1.153 183 Y CA 2.056 60.113 58.100 -0.072 0.000 1.115 183 Y CB -0.404 38.000 38.460 -0.093 0.000 0.969 183 Y HN 0.022 nan 8.280 nan 0.000 0.488 184 L N -0.084 121.124 121.223 -0.026 0.000 1.989 184 L HA -0.262 4.077 4.340 -0.001 0.000 0.211 184 L C 2.751 179.559 176.870 -0.104 0.000 1.071 184 L CA 1.855 56.617 54.840 -0.131 0.000 0.749 184 L CB -1.186 40.803 42.059 -0.116 0.000 0.890 184 L HN 0.371 nan 8.230 nan 0.000 0.431 185 S N -0.552 115.121 115.700 -0.045 0.000 2.571 185 S HA -0.203 4.267 4.470 -0.001 0.000 0.245 185 S C 1.710 176.327 174.600 0.028 0.000 0.976 185 S CA 1.333 59.536 58.200 0.005 0.000 0.954 185 S CB -0.240 62.981 63.200 0.035 0.000 0.756 185 S HN 0.486 nan 8.310 nan 0.000 0.535 186 M N 0.262 119.855 119.600 -0.012 0.000 2.730 186 M HA 0.342 4.821 4.480 -0.001 0.000 0.258 186 M C -0.194 176.035 176.300 -0.119 0.000 1.279 186 M CA 0.222 55.520 55.300 -0.005 0.000 1.183 186 M CB 0.503 33.167 32.600 0.107 0.000 1.291 186 M HN 0.016 nan 8.290 nan 0.000 0.518 187 V N 4.211 124.002 119.914 -0.205 0.000 2.441 187 V HA -0.028 4.091 4.120 -0.001 0.000 0.279 187 V C 0.007 176.094 176.094 -0.011 0.000 0.990 187 V CA 0.338 62.516 62.300 -0.205 0.000 1.116 187 V CB -2.416 29.271 31.823 -0.225 0.000 0.977 187 V HN 0.541 nan 8.190 nan 0.000 0.470 188 F N 0.000 119.903 119.950 -0.078 0.000 2.286 188 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 188 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 188 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574