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 2c6r_1_A DATA FIRST_RESID 42 DATA SEQUENCE TEDLKKSVQA LQNTLTELQA LQLQTKQAHW NVSGTLWYTL HELLQDHYEG DATA SEQUENCE ISKFADDVAE RQLSVGASSD GRAITIVAAS RLPEIPGGFL DDAQVIQFFT DATA SEQUENCE YQYETVGQRI HQRVGDVEKV DPTTANLLQE VEHIIEKYQW QMRAFLQNTP DATA SEQUENCE TDPNTGFDIN NGKPVP 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 42 T HA 0.000 nan 4.350 nan 0.000 0.228 42 T C 0.000 174.700 174.700 0.001 0.000 1.109 42 T CA 0.000 62.100 62.100 0.000 0.000 1.349 42 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 43 E N 1.989 122.189 120.200 0.000 0.000 2.368 43 E HA 0.029 4.380 4.350 0.001 0.000 0.188 43 E C 0.349 176.949 176.600 -0.000 0.000 1.061 43 E CA 0.009 56.410 56.400 0.000 0.000 0.933 43 E CB 0.009 29.710 29.700 0.001 0.000 1.091 43 E HN 0.847 nan 8.360 nan 0.000 0.458 44 D N 0.762 121.162 120.400 -0.001 0.000 2.216 44 D HA -0.136 4.505 4.640 0.001 0.000 0.208 44 D C 1.979 178.278 176.300 -0.002 0.000 0.960 44 D CA -0.003 53.996 54.000 -0.002 0.000 0.861 44 D CB -0.285 40.513 40.800 -0.003 0.000 0.985 44 D HN 0.220 nan 8.370 nan 0.000 0.493 45 L N 1.055 122.277 121.223 -0.001 0.000 2.083 45 L HA -0.084 4.256 4.340 0.001 0.000 0.209 45 L C 2.302 179.172 176.870 0.001 0.000 1.083 45 L CA 1.674 56.514 54.840 0.000 0.000 0.752 45 L CB -0.506 41.554 42.059 0.001 0.000 0.899 45 L HN -0.163 nan 8.230 nan 0.000 0.433 46 K N -0.560 119.840 120.400 0.002 0.000 2.057 46 K HA -0.202 4.119 4.320 0.001 0.000 0.207 46 K C 2.192 178.793 176.600 0.002 0.000 1.049 46 K CA 1.672 57.960 56.287 0.002 0.000 0.931 46 K CB -0.137 32.365 32.500 0.003 0.000 0.714 46 K HN 0.293 nan 8.250 nan 0.000 0.440 47 K N 0.265 120.665 120.400 0.001 0.000 2.032 47 K HA -0.120 4.201 4.320 0.001 0.000 0.209 47 K C 2.326 178.926 176.600 -0.001 0.000 1.048 47 K CA 1.563 57.849 56.287 -0.001 0.000 0.927 47 K CB -0.047 32.452 32.500 -0.002 0.000 0.712 47 K HN 0.004 nan 8.250 nan 0.000 0.441 48 S N 0.341 116.040 115.700 -0.001 0.000 2.345 48 S HA -0.110 4.361 4.470 0.001 0.000 0.220 48 S C 2.034 176.635 174.600 0.001 0.000 1.031 48 S CA 1.091 59.290 58.200 -0.002 0.000 0.996 48 S CB -0.156 63.043 63.200 -0.002 0.000 0.882 48 S HN 0.048 nan 8.310 nan 0.000 0.445 49 V N 2.035 121.951 119.914 0.003 0.000 2.282 49 V HA -0.283 3.838 4.120 0.001 0.000 0.249 49 V C 2.593 178.691 176.094 0.007 0.000 1.057 49 V CA 2.263 64.566 62.300 0.006 0.000 1.032 49 V CB -0.732 31.095 31.823 0.006 0.000 0.645 49 V HN 0.534 nan 8.190 nan 0.000 0.447 50 Q N -0.292 119.511 119.800 0.006 0.000 2.020 50 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 50 Q C 2.286 178.290 176.000 0.006 0.000 0.982 50 Q CA 2.184 57.991 55.803 0.007 0.000 0.838 50 Q CB -0.338 28.403 28.738 0.006 0.000 0.899 50 Q HN 0.618 nan 8.270 nan 0.000 0.423 51 A N 0.707 123.528 122.820 0.003 0.000 1.908 51 A HA -0.182 4.139 4.320 0.001 0.000 0.218 51 A C 2.081 179.666 177.584 0.002 0.000 1.181 51 A CA 1.449 53.486 52.037 0.000 0.000 0.627 51 A CB -0.753 18.244 19.000 -0.006 0.000 0.818 51 A HN 0.461 nan 8.150 nan 0.000 0.445 52 L N -1.371 119.855 121.223 0.004 0.000 2.027 52 L HA -0.198 4.142 4.340 0.001 0.000 0.206 52 L C 2.869 179.748 176.870 0.014 0.000 1.074 52 L CA 1.677 56.522 54.840 0.009 0.000 0.745 52 L CB -0.454 41.611 42.059 0.010 0.000 0.898 52 L HN 0.462 nan 8.230 nan 0.000 0.433 53 Q N 0.355 120.163 119.800 0.014 0.000 2.084 53 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 53 Q C 1.934 177.947 176.000 0.020 0.000 0.978 53 Q CA 1.805 57.619 55.803 0.018 0.000 0.844 53 Q CB -0.143 28.605 28.738 0.016 0.000 0.898 53 Q HN 0.364 nan 8.270 nan 0.000 0.426 54 N N -0.954 117.757 118.700 0.017 0.000 2.142 54 N HA -0.084 4.656 4.740 0.001 0.000 0.186 54 N C 1.591 177.113 175.510 0.021 0.000 1.023 54 N CA 1.752 54.813 53.050 0.019 0.000 0.852 54 N CB -0.585 37.911 38.487 0.014 0.000 0.998 54 N HN 0.299 nan 8.380 nan 0.000 0.424 55 T N 1.886 116.450 114.554 0.016 0.000 2.708 55 T HA -0.098 4.252 4.350 0.001 0.000 0.266 55 T C 1.965 176.683 174.700 0.030 0.000 1.037 55 T CA 0.593 62.703 62.100 0.017 0.000 1.146 55 T CB -0.429 68.441 68.868 0.003 0.000 0.865 55 T HN 0.080 nan 8.240 nan 0.000 0.435 56 L N 1.460 122.702 121.223 0.032 0.000 1.990 56 L HA -0.161 4.179 4.340 0.001 0.000 0.213 56 L C 2.451 179.348 176.870 0.046 0.000 1.072 56 L CA 2.039 56.903 54.840 0.039 0.000 0.755 56 L CB -1.423 40.656 42.059 0.034 0.000 0.889 56 L HN 0.220 nan 8.230 nan 0.000 0.432 57 T N -0.663 113.917 114.554 0.043 0.000 2.746 57 T HA -0.191 4.160 4.350 0.001 0.000 0.267 57 T C 1.696 176.434 174.700 0.062 0.000 1.039 57 T CA 1.717 63.847 62.100 0.050 0.000 1.142 57 T CB -0.297 68.597 68.868 0.044 0.000 0.866 57 T HN 0.492 nan 8.240 nan 0.000 0.444 58 E N 0.681 120.916 120.200 0.058 0.000 2.110 58 E HA -0.032 4.319 4.350 0.001 0.000 0.193 58 E C 2.172 178.830 176.600 0.096 0.000 0.988 58 E CA 0.762 57.205 56.400 0.071 0.000 0.804 58 E CB -0.263 29.470 29.700 0.054 0.000 0.745 58 E HN 0.424 nan 8.360 nan 0.000 0.458 59 L N 0.696 121.969 121.223 0.083 0.000 2.072 59 L HA -0.191 4.149 4.340 0.001 0.000 0.205 59 L C 2.523 179.451 176.870 0.097 0.000 1.079 59 L CA 1.079 55.977 54.840 0.096 0.000 0.752 59 L CB -0.279 41.826 42.059 0.076 0.000 0.906 59 L HN 0.126 nan 8.230 nan 0.000 0.436 60 Q N -0.261 119.588 119.800 0.082 0.000 2.124 60 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 60 Q C 2.453 178.522 176.000 0.116 0.000 0.977 60 Q CA 1.466 57.320 55.803 0.085 0.000 0.850 60 Q CB -0.233 28.548 28.738 0.072 0.000 0.901 60 Q HN 0.560 nan 8.270 nan 0.000 0.429 61 A N 1.076 123.968 122.820 0.120 0.000 1.883 61 A HA -0.186 4.135 4.320 0.001 0.000 0.217 61 A C 2.077 179.778 177.584 0.196 0.000 1.186 61 A CA 1.192 53.315 52.037 0.143 0.000 0.624 61 A CB -0.752 18.326 19.000 0.129 0.000 0.822 61 A HN 0.292 nan 8.150 nan 0.000 0.444 62 L N -0.900 120.453 121.223 0.217 0.000 2.046 62 L HA -0.270 4.071 4.340 0.001 0.000 0.208 62 L C 2.940 179.978 176.870 0.281 0.000 1.077 62 L CA 1.597 56.619 54.840 0.303 0.000 0.747 62 L CB -0.631 41.630 42.059 0.337 0.000 0.896 62 L HN 0.511 nan 8.230 nan 0.000 0.432 63 Q N -0.060 119.859 119.800 0.199 0.000 2.029 63 Q HA -0.263 4.077 4.340 0.001 0.000 0.209 63 Q C 2.340 178.527 176.000 0.311 0.000 0.999 63 Q CA 1.776 57.718 55.803 0.231 0.000 0.857 63 Q CB -0.338 28.470 28.738 0.118 0.000 0.926 63 Q HN 0.501 nan 8.270 nan 0.000 0.415 64 L N 0.194 121.545 121.223 0.214 0.000 2.046 64 L HA -0.247 4.093 4.340 0.001 0.000 0.208 64 L C 2.456 179.399 176.870 0.122 0.000 1.077 64 L CA 1.339 56.269 54.840 0.151 0.000 0.747 64 L CB -0.372 41.771 42.059 0.140 0.000 0.896 64 L HN 0.273 nan 8.230 nan 0.000 0.432 65 Q N -0.574 119.352 119.800 0.210 0.000 2.083 65 Q HA -0.150 4.190 4.340 0.001 0.000 0.198 65 Q C 2.351 178.557 176.000 0.345 0.000 0.969 65 Q CA 2.011 57.971 55.803 0.263 0.000 0.838 65 Q CB -0.240 28.736 28.738 0.396 0.000 0.900 65 Q HN 0.647 nan 8.270 nan 0.000 0.436 66 T N -0.414 114.311 114.554 0.286 0.000 2.746 66 T HA -0.131 4.219 4.350 0.001 0.000 0.267 66 T C 1.823 176.426 174.700 -0.162 0.000 1.039 66 T CA 0.830 62.933 62.100 0.004 0.000 1.142 66 T CB -0.066 68.791 68.868 -0.018 0.000 0.866 66 T HN -0.066 nan 8.240 nan 0.000 0.444 67 K N 1.116 121.328 120.400 -0.313 0.000 2.026 67 K HA -0.081 4.239 4.320 0.001 0.000 0.208 67 K C 2.561 178.616 176.600 -0.909 0.000 1.048 67 K CA 1.883 57.652 56.287 -0.864 0.000 0.929 67 K CB -0.758 31.089 32.500 -1.089 0.000 0.713 67 K HN 0.569 nan 8.250 nan 0.000 0.439 68 Q N 0.459 119.998 119.800 -0.435 0.000 2.077 68 Q HA -0.130 4.210 4.340 0.001 0.000 0.206 68 Q C 1.801 177.808 176.000 0.012 0.000 0.989 68 Q CA 2.358 58.105 55.803 -0.093 0.000 0.853 68 Q CB -0.365 28.388 28.738 0.025 0.000 0.907 68 Q HN 0.273 nan 8.270 nan 0.000 0.418 69 A N -0.606 122.232 122.820 0.031 0.000 1.898 69 A HA -0.215 4.106 4.320 0.001 0.000 0.216 69 A C 1.966 179.620 177.584 0.116 0.000 1.181 69 A CA 1.734 53.841 52.037 0.115 0.000 0.620 69 A CB -1.139 18.025 19.000 0.273 0.000 0.819 69 A HN 0.745 nan 8.150 nan 0.000 0.442 70 H N -1.395 117.601 119.070 -0.124 0.000 2.319 70 H HA -0.228 4.328 4.556 0.001 0.000 0.297 70 H C 1.810 177.306 175.328 0.281 0.000 1.097 70 H CA 2.618 58.610 56.048 -0.092 0.000 1.285 70 H CB -0.238 29.244 29.762 -0.468 0.000 1.368 70 H HN 0.630 nan 8.280 nan 0.000 0.495 71 W N 0.286 121.684 121.300 0.162 0.000 2.388 71 W HA -0.007 4.653 4.660 0.001 0.000 0.294 71 W C 1.490 178.062 176.519 0.089 0.000 1.212 71 W CA 0.723 58.126 57.345 0.096 0.000 1.271 71 W CB -0.584 28.917 29.460 0.070 0.000 1.126 71 W HN 0.359 nan 8.180 nan 0.000 0.535 72 N N -0.512 118.370 118.700 0.305 0.000 2.220 72 N HA -0.001 4.739 4.740 0.001 0.000 0.195 72 N C 0.430 176.077 175.510 0.228 0.000 1.123 72 N CA 0.083 53.259 53.050 0.210 0.000 0.874 72 N CB 0.688 39.238 38.487 0.105 0.000 0.995 72 N HN -0.202 nan 8.380 nan 0.000 0.498 73 V N 1.310 121.374 119.914 0.251 0.000 2.872 73 V HA 0.164 4.284 4.120 0.001 0.000 0.307 73 V C -0.099 176.157 176.094 0.271 0.000 1.072 73 V CA 0.550 63.000 62.300 0.251 0.000 1.148 73 V CB 0.790 32.761 31.823 0.248 0.000 0.954 73 V HN 0.158 nan 8.190 nan 0.000 0.490 74 S N 3.170 118.986 115.700 0.193 0.000 2.579 74 S HA 0.942 5.413 4.470 0.001 0.000 0.272 74 S C -0.130 174.538 174.600 0.112 0.000 1.141 74 S CA -0.051 58.197 58.200 0.079 0.000 0.843 74 S CB 1.595 64.779 63.200 -0.026 0.000 1.122 74 S HN 1.921 nan 8.310 nan 0.000 0.468 75 G N 0.715 109.564 108.800 0.082 0.000 2.498 75 G HA2 -0.057 3.904 3.960 0.001 0.000 0.651 75 G HA3 -0.057 3.904 3.960 0.001 0.000 0.651 75 G C 0.413 175.395 174.900 0.137 0.000 1.284 75 G CA -0.065 45.077 45.100 0.070 0.000 0.950 75 G HN 0.679 nan 8.290 nan 0.000 0.511 76 T N 0.200 114.795 114.554 0.069 0.000 2.699 76 T HA -0.108 4.243 4.350 0.001 0.000 0.268 76 T C 2.103 176.850 174.700 0.078 0.000 1.036 76 T CA 1.957 64.096 62.100 0.065 0.000 1.147 76 T CB -0.248 68.625 68.868 0.009 0.000 0.862 76 T HN 0.434 nan 8.240 nan 0.000 0.446 77 L N 1.467 122.714 121.223 0.040 0.000 2.685 77 L HA 0.190 4.530 4.340 0.001 0.000 0.233 77 L C 2.112 178.971 176.870 -0.019 0.000 1.173 77 L CA -0.403 54.424 54.840 -0.021 0.000 0.961 77 L CB -0.312 41.666 42.059 -0.135 0.000 1.217 77 L HN 0.550 nan 8.230 nan 0.000 0.478 78 W N 0.458 121.754 121.300 -0.006 0.000 2.335 78 W HA -0.322 4.339 4.660 0.001 0.000 0.311 78 W C 1.881 178.438 176.519 0.064 0.000 1.213 78 W CA 1.362 58.714 57.345 0.011 0.000 1.274 78 W CB -0.962 28.501 29.460 0.004 0.000 1.148 78 W HN 0.231 nan 8.180 nan 0.000 0.498 79 Y N 2.796 122.213 120.300 -1.473 0.000 2.184 79 Y HA -0.122 4.428 4.550 0.001 0.000 0.290 79 Y C 2.965 178.501 175.900 -0.606 0.000 1.129 79 Y CA 3.148 60.342 58.100 -1.510 0.000 1.144 79 Y CB -0.846 36.987 38.460 -1.046 0.000 0.995 79 Y HN -0.115 nan 8.280 nan 0.000 0.513 80 T N 1.341 115.665 114.554 -0.385 0.000 2.624 80 T HA -0.270 4.080 4.350 0.001 0.000 0.268 80 T C 2.036 176.573 174.700 -0.272 0.000 1.041 80 T CA 2.210 64.156 62.100 -0.256 0.000 1.159 80 T CB -0.693 68.137 68.868 -0.064 0.000 0.863 80 T HN 0.308 nan 8.240 nan 0.000 0.434 81 L N -0.374 120.700 121.223 -0.248 0.000 2.109 81 L HA -0.045 4.295 4.340 0.001 0.000 0.207 81 L C 2.549 179.300 176.870 -0.199 0.000 1.086 81 L CA 1.296 56.012 54.840 -0.207 0.000 0.760 81 L CB -0.545 41.415 42.059 -0.165 0.000 0.910 81 L HN 0.344 nan 8.230 nan 0.000 0.437 82 H N 0.385 119.237 119.070 -0.363 0.000 2.319 82 H HA -0.205 4.352 4.556 0.001 0.000 0.297 82 H C 2.177 177.359 175.328 -0.243 0.000 1.097 82 H CA 2.015 57.867 56.048 -0.328 0.000 1.285 82 H CB 0.246 29.614 29.762 -0.657 0.000 1.368 82 H HN 0.183 nan 8.280 nan 0.000 0.495 83 E N 0.014 119.939 120.200 -0.458 0.000 2.046 83 E HA -0.116 4.235 4.350 0.001 0.000 0.190 83 E C 2.438 178.831 176.600 -0.345 0.000 0.982 83 E CA 0.828 56.971 56.400 -0.429 0.000 0.800 83 E CB -0.652 28.751 29.700 -0.494 0.000 0.756 83 E HN 0.405 nan 8.360 nan 0.000 0.449 84 L N 1.000 122.015 121.223 -0.346 0.000 2.012 84 L HA -0.140 4.200 4.340 0.001 0.000 0.210 84 L C 2.287 178.780 176.870 -0.629 0.000 1.073 84 L CA 1.451 56.032 54.840 -0.432 0.000 0.748 84 L CB -0.598 41.245 42.059 -0.360 0.000 0.891 84 L HN 0.062 nan 8.230 nan 0.000 0.431 85 L N -1.051 119.878 121.223 -0.490 0.000 2.201 85 L HA -0.189 4.151 4.340 0.001 0.000 0.212 85 L C 2.566 179.216 176.870 -0.367 0.000 1.105 85 L CA 1.018 55.582 54.840 -0.459 0.000 0.775 85 L CB -0.478 41.397 42.059 -0.306 0.000 0.913 85 L HN 0.384 nan 8.230 nan 0.000 0.440 86 Q N 0.377 119.948 119.800 -0.382 0.000 2.084 86 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 86 Q C 1.691 177.574 176.000 -0.196 0.000 0.978 86 Q CA 1.833 57.390 55.803 -0.411 0.000 0.844 86 Q CB -0.113 28.352 28.738 -0.454 0.000 0.898 86 Q HN 0.371 nan 8.270 nan 0.000 0.426 87 D N -0.931 119.345 120.400 -0.207 0.000 2.097 87 D HA -0.148 4.492 4.640 0.001 0.000 0.195 87 D C 1.756 178.024 176.300 -0.055 0.000 0.989 87 D CA 1.371 55.308 54.000 -0.104 0.000 0.827 87 D CB -0.347 40.391 40.800 -0.104 0.000 0.966 87 D HN 0.566 nan 8.370 nan 0.000 0.456 88 H N -1.247 117.566 119.070 -0.428 0.000 2.353 88 H HA -0.167 4.389 4.556 0.001 0.000 0.300 88 H C 1.976 177.210 175.328 -0.157 0.000 1.090 88 H CA 1.025 56.677 56.048 -0.661 0.000 1.327 88 H CB -0.064 29.224 29.762 -0.790 0.000 1.383 88 H HN 0.186 nan 8.280 nan 0.000 0.508 89 Y N 2.101 122.344 120.300 -0.094 0.000 2.128 89 Y HA -0.241 4.310 4.550 0.001 0.000 0.284 89 Y C 2.196 178.082 175.900 -0.023 0.000 1.154 89 Y CA 1.693 59.746 58.100 -0.078 0.000 1.149 89 Y CB -0.090 38.242 38.460 -0.214 0.000 0.976 89 Y HN 0.176 nan 8.280 nan 0.000 0.505 90 E N -0.597 119.610 120.200 0.013 0.000 2.077 90 E HA -0.154 4.196 4.350 0.001 0.000 0.193 90 E C 2.410 178.990 176.600 -0.033 0.000 0.989 90 E CA 0.947 57.325 56.400 -0.036 0.000 0.800 90 E CB -0.509 29.209 29.700 0.030 0.000 0.746 90 E HN 0.651 nan 8.360 nan 0.000 0.452 91 G N 1.259 110.116 108.800 0.096 0.000 2.404 91 G HA2 -0.217 3.743 3.960 0.001 0.000 0.215 91 G HA3 -0.217 3.743 3.960 0.001 0.000 0.215 91 G C 1.611 176.642 174.900 0.219 0.000 1.174 91 G CA 0.487 45.715 45.100 0.213 0.000 0.780 91 G HN 0.096 nan 8.290 nan 0.000 0.537 92 I N 1.173 121.860 120.570 0.195 0.000 2.163 92 I HA -0.195 3.975 4.170 0.001 0.000 0.243 92 I C 3.029 179.137 176.117 -0.015 0.000 1.085 92 I CA 1.220 62.594 61.300 0.123 0.000 1.347 92 I CB -0.222 37.841 38.000 0.105 0.000 1.044 92 I HN 0.088 nan 8.210 nan 0.000 0.408 93 S N 0.429 115.998 115.700 -0.218 0.000 2.370 93 S HA -0.251 4.220 4.470 0.001 0.000 0.226 93 S C 2.000 176.518 174.600 -0.137 0.000 1.033 93 S CA 1.537 59.584 58.200 -0.256 0.000 1.011 93 S CB -0.295 62.647 63.200 -0.431 0.000 0.852 93 S HN 0.400 nan 8.310 nan 0.000 0.457 94 K N 0.287 120.599 120.400 -0.146 0.000 2.026 94 K HA -0.092 4.229 4.320 0.001 0.000 0.208 94 K C 1.617 178.063 176.600 -0.257 0.000 1.048 94 K CA 1.380 57.532 56.287 -0.226 0.000 0.929 94 K CB -0.273 32.035 32.500 -0.320 0.000 0.713 94 K HN 0.281 nan 8.250 nan 0.000 0.439 95 F N 0.931 120.848 119.950 -0.055 0.000 2.325 95 F HA 0.016 4.543 4.527 0.001 0.000 0.299 95 F C 2.402 178.178 175.800 -0.040 0.000 1.090 95 F CA 0.915 58.886 58.000 -0.048 0.000 1.392 95 F CB -0.462 38.505 39.000 -0.055 0.000 1.053 95 F HN 0.150 nan 8.300 nan 0.000 0.521 96 A N -0.177 122.706 122.820 0.104 0.000 1.877 96 A HA -0.265 4.056 4.320 0.001 0.000 0.216 96 A C 1.896 179.496 177.584 0.026 0.000 1.186 96 A CA 2.161 54.230 52.037 0.054 0.000 0.620 96 A CB -1.086 17.924 19.000 0.017 0.000 0.822 96 A HN 0.363 nan 8.150 nan 0.000 0.443 97 D N -0.464 119.930 120.400 -0.010 0.000 2.117 97 D HA -0.149 4.491 4.640 0.001 0.000 0.197 97 D C 1.295 177.587 176.300 -0.014 0.000 0.987 97 D CA 1.484 55.471 54.000 -0.021 0.000 0.829 97 D CB -0.055 40.716 40.800 -0.047 0.000 0.961 97 D HN 0.376 nan 8.370 nan 0.000 0.460 98 D N -0.502 119.889 120.400 -0.016 0.000 2.117 98 D HA -0.110 4.531 4.640 0.001 0.000 0.198 98 D C 2.287 178.614 176.300 0.045 0.000 0.982 98 D CA 0.552 54.556 54.000 0.007 0.000 0.828 98 D CB -0.336 40.475 40.800 0.018 0.000 0.967 98 D HN 0.150 nan 8.370 nan 0.000 0.464 99 V N 1.570 121.528 119.914 0.073 0.000 2.295 99 V HA -0.246 3.874 4.120 0.001 0.000 0.246 99 V C 2.563 178.677 176.094 0.034 0.000 1.049 99 V CA 1.878 64.213 62.300 0.058 0.000 1.024 99 V CB -0.819 31.043 31.823 0.065 0.000 0.648 99 V HN 0.181 nan 8.190 nan 0.000 0.447 100 A N -0.382 122.455 122.820 0.028 0.000 1.908 100 A HA -0.262 4.059 4.320 0.001 0.000 0.218 100 A C 2.136 179.729 177.584 0.014 0.000 1.181 100 A CA 2.047 54.096 52.037 0.020 0.000 0.627 100 A CB -0.463 18.547 19.000 0.017 0.000 0.818 100 A HN 0.659 nan 8.150 nan 0.000 0.445 101 E N -1.297 118.909 120.200 0.010 0.000 2.285 101 E HA -0.108 4.242 4.350 0.001 0.000 0.194 101 E C 2.154 178.757 176.600 0.006 0.000 0.997 101 E CA 0.654 57.057 56.400 0.005 0.000 0.845 101 E CB -0.031 29.667 29.700 -0.003 0.000 0.782 101 E HN 0.470 nan 8.360 nan 0.000 0.491 102 R N 1.679 122.186 120.500 0.012 0.000 2.075 102 R HA -0.155 4.186 4.340 0.001 0.000 0.232 102 R C 2.106 178.411 176.300 0.009 0.000 1.126 102 R CA 1.706 57.813 56.100 0.011 0.000 0.963 102 R CB -0.346 29.964 30.300 0.018 0.000 0.858 102 R HN 0.125 nan 8.270 nan 0.000 0.435 103 Q N -0.404 119.403 119.800 0.011 0.000 2.045 103 Q HA -0.160 4.181 4.340 0.001 0.000 0.206 103 Q C 1.736 177.740 176.000 0.007 0.000 0.991 103 Q CA 1.750 57.559 55.803 0.010 0.000 0.851 103 Q CB -0.134 28.611 28.738 0.012 0.000 0.911 103 Q HN 0.303 nan 8.270 nan 0.000 0.418 104 L N 0.333 121.560 121.223 0.007 0.000 2.127 104 L HA -0.158 4.183 4.340 0.001 0.000 0.211 104 L C 2.324 179.196 176.870 0.004 0.000 1.089 104 L CA 1.621 56.465 54.840 0.005 0.000 0.757 104 L CB -1.162 40.900 42.059 0.005 0.000 0.899 104 L HN 0.257 nan 8.230 nan 0.000 0.434 105 S N -0.213 115.489 115.700 0.003 0.000 2.402 105 S HA -0.080 4.391 4.470 0.001 0.000 0.229 105 S C 1.644 176.245 174.600 0.001 0.000 1.021 105 S CA 1.105 59.306 58.200 0.001 0.000 0.974 105 S CB -0.075 63.126 63.200 0.001 0.000 0.800 105 S HN 0.455 nan 8.310 nan 0.000 0.484 106 V N -1.274 118.641 119.914 0.002 0.000 3.577 106 V HA 0.622 4.742 4.120 0.001 0.000 0.294 106 V C 1.126 177.221 176.094 0.002 0.000 1.317 106 V CA 0.311 62.612 62.300 0.001 0.000 1.169 106 V CB -0.793 31.031 31.823 0.001 0.000 1.011 106 V HN 0.460 nan 8.190 nan 0.000 0.426 107 G N -0.798 108.004 108.800 0.003 0.000 2.159 107 G HA2 0.071 4.032 3.960 0.001 0.000 0.227 107 G HA3 0.071 4.032 3.960 0.001 0.000 0.227 107 G C 0.159 175.061 174.900 0.004 0.000 0.986 107 G CA 0.076 45.177 45.100 0.003 0.000 0.651 107 G HN 1.674 nan 8.290 nan 0.000 0.523 108 A N 0.168 122.991 122.820 0.005 0.000 2.355 108 A HA 0.909 5.229 4.320 0.001 0.000 0.324 108 A C 0.617 178.205 177.584 0.008 0.000 1.117 108 A CA 0.618 52.659 52.037 0.006 0.000 0.785 108 A CB 1.121 20.125 19.000 0.007 0.000 1.254 108 A HN 1.824 nan 8.150 nan 0.000 0.453 109 S N 1.156 116.861 115.700 0.009 0.000 2.584 109 S HA 0.459 4.929 4.470 0.001 0.000 0.270 109 S C 0.291 174.898 174.600 0.012 0.000 1.346 109 S CA -0.204 58.002 58.200 0.010 0.000 1.018 109 S CB 0.663 63.869 63.200 0.010 0.000 0.899 109 S HN 0.671 nan 8.310 nan 0.000 0.542 110 S N 0.743 116.451 115.700 0.014 0.000 2.454 110 S HA 0.375 4.846 4.470 0.001 0.000 0.306 110 S C -1.011 173.600 174.600 0.019 0.000 1.100 110 S CA -0.642 57.568 58.200 0.016 0.000 1.087 110 S CB 1.088 64.298 63.200 0.017 0.000 1.019 110 S HN 0.772 nan 8.310 nan 0.000 0.480 111 D N 2.250 122.663 120.400 0.021 0.000 2.412 111 D HA 0.435 5.075 4.640 0.001 0.000 0.224 111 D C 0.530 176.847 176.300 0.028 0.000 1.093 111 D CA -0.381 53.633 54.000 0.023 0.000 0.850 111 D CB 0.900 41.714 40.800 0.022 0.000 1.046 111 D HN 0.697 nan 8.370 nan 0.000 0.507 112 G N 3.389 112.206 108.800 0.029 0.000 3.690 112 G HA2 0.069 4.029 3.960 0.001 0.000 0.283 112 G HA3 0.069 4.029 3.960 0.001 0.000 0.283 112 G C 0.595 175.519 174.900 0.039 0.000 1.057 112 G CA -0.400 44.721 45.100 0.035 0.000 0.821 112 G HN 0.290 nan 8.290 nan 0.000 0.526 113 R N -0.076 120.445 120.500 0.036 0.000 2.594 113 R HA 0.413 4.754 4.340 0.001 0.000 0.272 113 R C 1.647 177.972 176.300 0.042 0.000 1.074 113 R CA 0.237 56.359 56.100 0.037 0.000 1.105 113 R CB 0.969 31.288 30.300 0.031 0.000 1.008 113 R HN 0.088 nan 8.270 nan 0.000 0.472 114 A N 2.946 125.793 122.820 0.045 0.000 1.917 114 A HA -0.227 4.094 4.320 0.001 0.000 0.219 114 A C 1.988 179.598 177.584 0.044 0.000 1.182 114 A CA 1.631 53.697 52.037 0.049 0.000 0.633 114 A CB -0.507 18.522 19.000 0.049 0.000 0.819 114 A HN 0.759 nan 8.150 nan 0.000 0.448 115 I N -0.090 120.502 120.570 0.037 0.000 2.208 115 I HA -0.187 3.983 4.170 0.001 0.000 0.245 115 I C 2.365 178.502 176.117 0.034 0.000 1.097 115 I CA 2.440 63.760 61.300 0.033 0.000 1.363 115 I CB -0.551 37.466 38.000 0.027 0.000 1.051 115 I HN 0.329 nan 8.210 nan 0.000 0.413 116 T N 0.849 115.424 114.554 0.034 0.000 2.777 116 T HA -0.096 4.255 4.350 0.001 0.000 0.266 116 T C 1.989 176.713 174.700 0.040 0.000 1.040 116 T CA 1.908 64.029 62.100 0.034 0.000 1.141 116 T CB -0.385 68.502 68.868 0.033 0.000 0.868 116 T HN 0.320 nan 8.240 nan 0.000 0.444 117 I N 0.898 121.496 120.570 0.047 0.000 2.127 117 I HA -0.183 3.988 4.170 0.001 0.000 0.241 117 I C 2.517 178.666 176.117 0.054 0.000 1.075 117 I CA 1.040 62.373 61.300 0.055 0.000 1.334 117 I CB -0.660 37.380 38.000 0.066 0.000 1.040 117 I HN 0.070 nan 8.210 nan 0.000 0.405 118 V N 1.149 121.092 119.914 0.049 0.000 2.287 118 V HA -0.343 3.778 4.120 0.001 0.000 0.248 118 V C 2.747 178.865 176.094 0.040 0.000 1.053 118 V CA 2.136 64.463 62.300 0.045 0.000 1.027 118 V CB -1.117 30.730 31.823 0.040 0.000 0.646 118 V HN 0.540 nan 8.190 nan 0.000 0.447 119 A N -0.209 122.633 122.820 0.035 0.000 1.978 119 A HA -0.081 4.240 4.320 0.001 0.000 0.220 119 A C 2.116 179.719 177.584 0.032 0.000 1.170 119 A CA 1.944 54.000 52.037 0.031 0.000 0.636 119 A CB -0.549 18.468 19.000 0.028 0.000 0.810 119 A HN 0.658 nan 8.150 nan 0.000 0.448 120 A N -0.961 121.881 122.820 0.037 0.000 2.337 120 A HA 0.392 4.713 4.320 0.001 0.000 0.227 120 A C 1.856 179.466 177.584 0.043 0.000 1.259 120 A CA 0.901 52.960 52.037 0.037 0.000 0.870 120 A CB -0.566 18.456 19.000 0.038 0.000 0.927 120 A HN 0.348 nan 8.150 nan 0.000 0.497 121 S N 0.425 116.152 115.700 0.046 0.000 2.429 121 S HA -0.334 4.136 4.470 0.001 0.000 0.263 121 S C 1.448 176.080 174.600 0.053 0.000 1.084 121 S CA 1.932 60.165 58.200 0.054 0.000 1.284 121 S CB -0.397 62.833 63.200 0.050 0.000 1.192 121 S HN 0.780 nan 8.310 nan 0.000 0.436 122 R N 0.269 120.796 120.500 0.045 0.000 3.460 122 R HA -0.218 4.122 4.340 0.001 0.000 0.254 122 R C -1.566 174.764 176.300 0.050 0.000 1.028 122 R CA 0.468 56.593 56.100 0.042 0.000 0.688 122 R CB -1.113 29.207 30.300 0.033 0.000 1.062 122 R HN 0.228 nan 8.270 nan 0.000 0.463 123 L N -0.842 120.420 121.223 0.065 0.000 3.349 123 L HA 0.293 4.633 4.340 0.001 0.000 0.265 123 L C -2.427 174.504 176.870 0.102 0.000 0.964 123 L CA -1.556 53.333 54.840 0.082 0.000 1.103 123 L CB 1.585 43.681 42.059 0.062 0.000 1.838 123 L HN -0.131 nan 8.230 nan 0.000 0.527 124 P HA 0.184 nan 4.420 nan 0.000 0.266 124 P C -0.756 176.684 177.300 0.233 0.000 1.193 124 P CA 0.086 63.265 63.100 0.131 0.000 0.770 124 P CB 0.536 32.285 31.700 0.081 0.000 0.836 125 E N 1.954 122.264 120.200 0.183 0.000 2.242 125 E HA 0.371 4.722 4.350 0.001 0.000 0.275 125 E C -0.832 175.806 176.600 0.063 0.000 1.002 125 E CA -0.893 55.596 56.400 0.148 0.000 0.841 125 E CB 0.439 30.180 29.700 0.067 0.000 1.109 125 E HN 0.218 nan 8.360 nan 0.000 0.394 126 I N 4.901 125.372 120.570 -0.165 0.000 2.496 126 I HA 0.250 4.421 4.170 0.001 0.000 0.285 126 I C -2.162 173.781 176.117 -0.290 0.000 1.080 126 I CA -1.961 58.969 61.300 -0.616 0.000 1.404 126 I CB 0.487 38.039 38.000 -0.747 0.000 1.403 126 I HN 0.514 nan 8.210 nan 0.000 0.539 127 P HA 0.220 nan 4.420 nan 0.000 0.268 127 P C -0.135 177.092 177.300 -0.122 0.000 1.208 127 P CA -0.221 62.793 63.100 -0.143 0.000 0.777 127 P CB 0.302 31.931 31.700 -0.118 0.000 0.875 128 G N 0.093 108.845 108.800 -0.080 0.000 2.557 128 G HA2 0.548 4.508 3.960 0.001 0.000 0.292 128 G HA3 0.548 4.508 3.960 0.001 0.000 0.292 128 G C 0.136 174.983 174.900 -0.089 0.000 1.237 128 G CA -0.110 44.945 45.100 -0.074 0.000 0.978 128 G HN 0.827 nan 8.290 nan 0.000 0.498 129 G N -1.621 107.095 108.800 -0.140 0.000 2.796 129 G HA2 0.009 3.970 3.960 0.001 0.000 0.226 129 G HA3 0.009 3.970 3.960 0.001 0.000 0.226 129 G C -0.235 174.539 174.900 -0.211 0.000 1.381 129 G CA -0.377 44.588 45.100 -0.225 0.000 0.867 129 G HN 0.786 nan 8.290 nan 0.000 0.552 130 F N -0.120 119.816 119.950 -0.022 0.000 2.608 130 F HA 0.447 4.974 4.527 0.001 0.000 0.380 130 F C 1.367 177.153 175.800 -0.023 0.000 1.083 130 F CA 0.276 58.260 58.000 -0.026 0.000 1.266 130 F CB 0.370 39.342 39.000 -0.046 0.000 1.076 130 F HN 0.384 nan 8.300 nan 0.000 0.574 131 L N 3.047 124.368 121.223 0.163 0.000 2.334 131 L HA 0.344 4.684 4.340 0.001 0.000 0.276 131 L C -0.387 176.535 176.870 0.087 0.000 1.014 131 L CA -1.033 53.856 54.840 0.081 0.000 0.815 131 L CB 1.881 43.961 42.059 0.036 0.000 1.268 131 L HN 0.482 nan 8.230 nan 0.000 0.428 132 D N 0.654 121.085 120.400 0.052 0.000 2.302 132 D HA 0.025 4.665 4.640 0.001 0.000 0.248 132 D C 0.775 177.095 176.300 0.034 0.000 1.094 132 D CA -0.224 53.800 54.000 0.041 0.000 0.897 132 D CB 1.229 42.042 40.800 0.022 0.000 1.200 132 D HN 0.584 nan 8.370 nan 0.000 0.429 133 D N 2.789 123.205 120.400 0.026 0.000 2.133 133 D HA -0.281 4.359 4.640 0.001 0.000 0.192 133 D C 1.705 177.973 176.300 -0.054 0.000 1.001 133 D CA 1.832 55.820 54.000 -0.021 0.000 0.844 133 D CB -0.807 39.964 40.800 -0.048 0.000 0.944 133 D HN 0.347 nan 8.370 nan 0.000 0.447 134 A N 0.170 122.969 122.820 -0.034 0.000 1.933 134 A HA -0.248 4.072 4.320 0.001 0.000 0.218 134 A C 2.304 179.899 177.584 0.017 0.000 1.175 134 A CA 1.995 54.021 52.037 -0.018 0.000 0.628 134 A CB -0.968 18.032 19.000 -0.002 0.000 0.814 134 A HN 0.405 nan 8.150 nan 0.000 0.444 135 Q N -0.231 119.582 119.800 0.022 0.000 2.061 135 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 135 Q C 1.939 177.978 176.000 0.064 0.000 0.984 135 Q CA 2.111 57.935 55.803 0.034 0.000 0.846 135 Q CB -0.254 28.491 28.738 0.011 0.000 0.902 135 Q HN 0.387 nan 8.270 nan 0.000 0.421 136 V N 0.891 120.847 119.914 0.069 0.000 2.295 136 V HA -0.296 3.825 4.120 0.001 0.000 0.246 136 V C 2.298 178.549 176.094 0.262 0.000 1.049 136 V CA 1.885 64.287 62.300 0.171 0.000 1.024 136 V CB -0.492 31.434 31.823 0.171 0.000 0.648 136 V HN 0.410 nan 8.190 nan 0.000 0.447 137 I N -0.289 120.353 120.570 0.119 0.000 2.163 137 I HA -0.354 3.817 4.170 0.001 0.000 0.243 137 I C 2.673 178.895 176.117 0.175 0.000 1.085 137 I CA 2.137 63.510 61.300 0.121 0.000 1.347 137 I CB -0.422 37.558 38.000 -0.034 0.000 1.044 137 I HN 0.407 nan 8.210 nan 0.000 0.408 138 Q N 0.656 120.532 119.800 0.128 0.000 2.061 138 Q HA -0.279 4.061 4.340 0.001 0.000 0.204 138 Q C 2.309 178.371 176.000 0.103 0.000 0.984 138 Q CA 2.133 58.002 55.803 0.110 0.000 0.846 138 Q CB -0.256 28.528 28.738 0.077 0.000 0.902 138 Q HN 0.471 nan 8.270 nan 0.000 0.421 139 F N -0.087 119.815 119.950 -0.079 0.000 2.102 139 F HA -0.185 4.343 4.527 0.001 0.000 0.298 139 F C 1.409 177.028 175.800 -0.301 0.000 1.105 139 F CA 1.507 59.368 58.000 -0.232 0.000 1.239 139 F CB -0.206 38.545 39.000 -0.415 0.000 0.991 139 F HN 0.097 nan 8.300 nan 0.000 0.474 140 F N 0.039 120.006 119.950 0.029 0.000 2.293 140 F HA -0.071 4.456 4.527 0.001 0.000 0.297 140 F C 2.464 178.154 175.800 -0.184 0.000 1.089 140 F CA 1.388 59.214 58.000 -0.291 0.000 1.377 140 F CB -1.404 37.395 39.000 -0.336 0.000 1.051 140 F HN -0.163 nan 8.300 nan 0.000 0.511 141 T N -0.409 114.255 114.554 0.184 0.000 2.653 141 T HA -0.329 4.021 4.350 0.001 0.000 0.268 141 T C 1.711 176.485 174.700 0.123 0.000 1.035 141 T CA 2.136 64.358 62.100 0.203 0.000 1.154 141 T CB -0.730 68.253 68.868 0.193 0.000 0.862 141 T HN 0.382 nan 8.240 nan 0.000 0.441 142 Y N 1.653 121.898 120.300 -0.093 0.000 2.153 142 Y HA -0.129 4.421 4.550 0.001 0.000 0.289 142 Y C 2.712 178.492 175.900 -0.201 0.000 1.127 142 Y CA 1.233 59.244 58.100 -0.149 0.000 1.131 142 Y CB -0.319 38.016 38.460 -0.209 0.000 0.995 142 Y HN 0.038 nan 8.280 nan 0.000 0.505 143 Q N -0.458 119.123 119.800 -0.365 0.000 2.061 143 Q HA -0.225 4.115 4.340 0.001 0.000 0.204 143 Q C 2.105 178.012 176.000 -0.155 0.000 0.984 143 Q CA 1.905 57.465 55.803 -0.405 0.000 0.846 143 Q CB -0.954 27.457 28.738 -0.544 0.000 0.902 143 Q HN 0.595 nan 8.270 nan 0.000 0.421 144 Y N 1.156 121.443 120.300 -0.021 0.000 2.200 144 Y HA -0.093 4.457 4.550 0.001 0.000 0.290 144 Y C 2.363 178.227 175.900 -0.061 0.000 1.137 144 Y CA 0.564 58.678 58.100 0.024 0.000 1.163 144 Y CB -0.403 38.129 38.460 0.119 0.000 0.988 144 Y HN 0.183 nan 8.280 nan 0.000 0.518 145 E N -0.100 120.132 120.200 0.052 0.000 2.058 145 E HA -0.196 4.154 4.350 0.001 0.000 0.194 145 E C 2.183 178.695 176.600 -0.148 0.000 0.997 145 E CA 2.263 58.632 56.400 -0.051 0.000 0.801 145 E CB -0.090 29.564 29.700 -0.076 0.000 0.746 145 E HN 0.602 nan 8.360 nan 0.000 0.450 146 T N -1.391 112.977 114.554 -0.310 0.000 2.777 146 T HA -0.086 4.265 4.350 0.001 0.000 0.266 146 T C 2.146 176.761 174.700 -0.142 0.000 1.040 146 T CA 1.346 63.265 62.100 -0.301 0.000 1.141 146 T CB -0.649 67.909 68.868 -0.516 0.000 0.868 146 T HN -0.036 nan 8.240 nan 0.000 0.444 147 V N 2.041 121.903 119.914 -0.086 0.000 2.343 147 V HA 0.005 4.126 4.120 0.001 0.000 0.247 147 V C 3.100 179.186 176.094 -0.013 0.000 1.051 147 V CA 1.806 64.097 62.300 -0.015 0.000 1.036 147 V CB -1.507 30.350 31.823 0.057 0.000 0.654 147 V HN 0.695 nan 8.190 nan 0.000 0.451 148 G N -1.228 107.565 108.800 -0.013 0.000 2.421 148 G HA2 -0.282 3.679 3.960 0.001 0.000 0.216 148 G HA3 -0.282 3.679 3.960 0.001 0.000 0.216 148 G C 1.491 176.391 174.900 -0.000 0.000 1.171 148 G CA 0.806 45.894 45.100 -0.020 0.000 0.775 148 G HN 0.515 nan 8.290 nan 0.000 0.543 149 Q N -0.234 119.547 119.800 -0.031 0.000 2.077 149 Q HA -0.106 4.234 4.340 0.001 0.000 0.206 149 Q C 2.849 178.853 176.000 0.006 0.000 0.989 149 Q CA 1.373 57.151 55.803 -0.041 0.000 0.853 149 Q CB -0.136 28.552 28.738 -0.084 0.000 0.907 149 Q HN 0.405 nan 8.270 nan 0.000 0.418 150 R N -0.062 120.433 120.500 -0.008 0.000 2.092 150 R HA -0.062 4.278 4.340 0.001 0.000 0.231 150 R C 2.268 178.579 176.300 0.019 0.000 1.119 150 R CA 1.057 57.159 56.100 0.003 0.000 0.970 150 R CB -0.221 30.074 30.300 -0.009 0.000 0.864 150 R HN 0.297 nan 8.270 nan 0.000 0.440 151 I N -0.554 120.023 120.570 0.012 0.000 2.226 151 I HA -0.301 3.869 4.170 0.001 0.000 0.245 151 I C 2.384 178.509 176.117 0.013 0.000 1.100 151 I CA 1.452 62.749 61.300 -0.004 0.000 1.374 151 I CB -0.402 37.575 38.000 -0.039 0.000 1.057 151 I HN 0.254 nan 8.210 nan 0.000 0.413 152 H N 0.676 119.714 119.070 -0.054 0.000 2.319 152 H HA -0.238 4.319 4.556 0.001 0.000 0.297 152 H C 2.408 177.713 175.328 -0.037 0.000 1.097 152 H CA 1.852 57.871 56.048 -0.048 0.000 1.285 152 H CB 0.176 29.909 29.762 -0.048 0.000 1.368 152 H HN 0.220 nan 8.280 nan 0.000 0.495 153 Q N 0.424 120.326 119.800 0.169 0.000 2.061 153 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 153 Q C 2.545 178.562 176.000 0.029 0.000 0.984 153 Q CA 1.574 57.434 55.803 0.095 0.000 0.846 153 Q CB -0.221 28.550 28.738 0.055 0.000 0.902 153 Q HN 0.528 nan 8.270 nan 0.000 0.421 154 R N -0.400 120.106 120.500 0.010 0.000 2.127 154 R HA -0.111 4.230 4.340 0.001 0.000 0.238 154 R C 2.367 178.647 176.300 -0.033 0.000 1.134 154 R CA 1.053 57.147 56.100 -0.011 0.000 0.975 154 R CB -0.216 30.077 30.300 -0.013 0.000 0.865 154 R HN 0.072 nan 8.270 nan 0.000 0.447 155 V N -0.159 119.718 119.914 -0.062 0.000 2.295 155 V HA -0.176 3.945 4.120 0.001 0.000 0.246 155 V C 2.345 178.392 176.094 -0.078 0.000 1.049 155 V CA 2.162 64.406 62.300 -0.092 0.000 1.024 155 V CB -0.823 30.903 31.823 -0.163 0.000 0.648 155 V HN 0.559 nan 8.190 nan 0.000 0.447 156 G N -0.278 108.479 108.800 -0.072 0.000 2.446 156 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 156 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 156 G C 1.235 176.121 174.900 -0.024 0.000 1.168 156 G CA 1.066 46.141 45.100 -0.042 0.000 0.771 156 G HN 0.509 nan 8.290 nan 0.000 0.551 157 D N 0.199 120.589 120.400 -0.016 0.000 2.104 157 D HA -0.135 4.506 4.640 0.001 0.000 0.194 157 D C 2.758 179.050 176.300 -0.014 0.000 0.994 157 D CA 1.926 55.920 54.000 -0.010 0.000 0.830 157 D CB -0.432 40.364 40.800 -0.006 0.000 0.959 157 D HN 0.428 nan 8.370 nan 0.000 0.452 158 V N -1.274 118.629 119.914 -0.020 0.000 3.660 158 V HA 0.143 4.264 4.120 0.001 0.000 0.276 158 V C 1.934 178.015 176.094 -0.022 0.000 1.317 158 V CA 0.418 62.706 62.300 -0.019 0.000 1.097 158 V CB 0.394 32.207 31.823 -0.017 0.000 0.863 158 V HN -0.143 nan 8.190 nan 0.000 0.438 159 E N 1.843 122.026 120.200 -0.029 0.000 2.130 159 E HA -0.235 4.115 4.350 0.001 0.000 0.196 159 E C 2.109 178.694 176.600 -0.024 0.000 0.998 159 E CA 1.891 58.272 56.400 -0.032 0.000 0.806 159 E CB -0.199 29.477 29.700 -0.041 0.000 0.738 159 E HN 0.601 nan 8.360 nan 0.000 0.459 160 K N -0.445 119.943 120.400 -0.019 0.000 2.354 160 K HA 0.063 4.384 4.320 0.001 0.000 0.194 160 K C 1.896 178.489 176.600 -0.013 0.000 1.045 160 K CA 0.766 57.044 56.287 -0.016 0.000 1.026 160 K CB 0.621 33.113 32.500 -0.014 0.000 0.866 160 K HN 0.238 nan 8.250 nan 0.000 0.530 161 V N -1.321 118.586 119.914 -0.012 0.000 2.591 161 V HA 0.010 4.131 4.120 0.001 0.000 0.249 161 V C 0.426 176.514 176.094 -0.010 0.000 1.053 161 V CA 1.233 63.527 62.300 -0.010 0.000 1.068 161 V CB -0.030 31.789 31.823 -0.008 0.000 0.689 161 V HN 0.047 nan 8.190 nan 0.000 0.462 162 D N 0.370 120.762 120.400 -0.013 0.000 2.823 162 D HA 0.282 4.923 4.640 0.001 0.000 0.255 162 D C -2.016 174.274 176.300 -0.016 0.000 1.257 162 D CA -1.438 52.555 54.000 -0.012 0.000 0.803 162 D CB 1.455 42.249 40.800 -0.010 0.000 1.384 162 D HN 0.196 nan 8.370 nan 0.000 0.541 163 P HA -0.093 nan 4.420 nan 0.000 0.220 163 P C 1.318 178.606 177.300 -0.021 0.000 1.148 163 P CA 0.847 63.934 63.100 -0.022 0.000 0.803 163 P CB 0.392 32.080 31.700 -0.020 0.000 0.782 164 T N -0.550 113.995 114.554 -0.016 0.000 2.777 164 T HA -0.080 4.271 4.350 0.001 0.000 0.266 164 T C 1.870 176.564 174.700 -0.011 0.000 1.040 164 T CA 1.918 64.010 62.100 -0.012 0.000 1.141 164 T CB -1.037 67.825 68.868 -0.009 0.000 0.868 164 T HN 0.182 nan 8.240 nan 0.000 0.444 165 T N 1.893 116.440 114.554 -0.011 0.000 2.821 165 T HA 0.016 4.366 4.350 0.001 0.000 0.267 165 T C 2.368 177.055 174.700 -0.021 0.000 1.046 165 T CA 1.058 63.152 62.100 -0.010 0.000 1.139 165 T CB -0.453 68.410 68.868 -0.008 0.000 0.871 165 T HN 0.413 nan 8.240 nan 0.000 0.454 166 A N 1.973 124.776 122.820 -0.029 0.000 1.902 166 A HA -0.157 4.163 4.320 0.001 0.000 0.217 166 A C 2.230 179.784 177.584 -0.051 0.000 1.181 166 A CA 1.719 53.729 52.037 -0.044 0.000 0.623 166 A CB -0.817 18.155 19.000 -0.046 0.000 0.818 166 A HN 0.597 nan 8.150 nan 0.000 0.443 167 N N -0.280 118.397 118.700 -0.039 0.000 2.084 167 N HA -0.184 4.557 4.740 0.001 0.000 0.190 167 N C 1.840 177.329 175.510 -0.035 0.000 1.030 167 N CA 1.757 54.784 53.050 -0.039 0.000 0.849 167 N CB -0.214 38.257 38.487 -0.026 0.000 1.012 167 N HN 0.343 nan 8.380 nan 0.000 0.423 168 L N 1.814 123.028 121.223 -0.014 0.000 2.012 168 L HA -0.122 4.218 4.340 0.001 0.000 0.210 168 L C 2.219 179.062 176.870 -0.046 0.000 1.073 168 L CA 1.449 56.295 54.840 0.010 0.000 0.748 168 L CB -0.715 41.367 42.059 0.038 0.000 0.891 168 L HN 0.239 nan 8.230 nan 0.000 0.431 169 L N -1.276 119.911 121.223 -0.061 0.000 2.141 169 L HA -0.202 4.138 4.340 0.001 0.000 0.209 169 L C 2.579 179.366 176.870 -0.139 0.000 1.094 169 L CA 1.097 55.879 54.840 -0.097 0.000 0.763 169 L CB -0.663 41.354 42.059 -0.071 0.000 0.908 169 L HN 0.372 nan 8.230 nan 0.000 0.437 170 Q N 0.176 119.903 119.800 -0.121 0.000 2.124 170 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 170 Q C 2.129 178.039 176.000 -0.151 0.000 0.977 170 Q CA 1.635 57.362 55.803 -0.126 0.000 0.850 170 Q CB -0.055 28.623 28.738 -0.101 0.000 0.901 170 Q HN 0.544 nan 8.270 nan 0.000 0.429 171 E N -0.258 119.833 120.200 -0.181 0.000 2.077 171 E HA -0.160 4.190 4.350 0.001 0.000 0.193 171 E C 2.072 178.271 176.600 -0.668 0.000 0.989 171 E CA 1.390 57.619 56.400 -0.285 0.000 0.800 171 E CB 0.012 29.652 29.700 -0.101 0.000 0.746 171 E HN 0.150 nan 8.360 nan 0.000 0.452 172 V N 1.564 121.044 119.914 -0.724 0.000 2.295 172 V HA -0.282 3.838 4.120 0.001 0.000 0.246 172 V C 2.390 178.201 176.094 -0.471 0.000 1.049 172 V CA 2.107 63.927 62.300 -0.800 0.000 1.024 172 V CB -0.559 31.000 31.823 -0.441 0.000 0.648 172 V HN 0.284 nan 8.190 nan 0.000 0.447 173 E N -0.197 119.830 120.200 -0.288 0.000 2.085 173 E HA -0.327 4.024 4.350 0.001 0.000 0.194 173 E C 2.180 178.659 176.600 -0.202 0.000 0.994 173 E CA 1.830 58.114 56.400 -0.193 0.000 0.801 173 E CB -0.222 29.407 29.700 -0.118 0.000 0.743 173 E HN 0.817 nan 8.360 nan 0.000 0.453 174 H N -0.189 118.715 119.070 -0.277 0.000 2.289 174 H HA -0.186 4.370 4.556 0.001 0.000 0.296 174 H C 2.073 177.204 175.328 -0.329 0.000 1.091 174 H CA 2.232 58.131 56.048 -0.248 0.000 1.274 174 H CB -0.119 29.515 29.762 -0.212 0.000 1.364 174 H HN 0.227 nan 8.280 nan 0.000 0.490 175 I N -0.040 120.331 120.570 -0.331 0.000 2.353 175 I HA -0.189 3.981 4.170 0.001 0.000 0.248 175 I C 1.716 177.279 176.117 -0.924 0.000 1.119 175 I CA 0.724 61.654 61.300 -0.617 0.000 1.417 175 I CB -0.243 37.411 38.000 -0.576 0.000 1.078 175 I HN 0.381 nan 8.210 nan 0.000 0.421 176 I N 0.349 120.545 120.570 -0.623 0.000 2.226 176 I HA -0.253 3.917 4.170 0.001 0.000 0.245 176 I C 2.346 178.234 176.117 -0.381 0.000 1.100 176 I CA 1.489 62.484 61.300 -0.508 0.000 1.374 176 I CB -1.364 36.489 38.000 -0.246 0.000 1.057 176 I HN 0.348 nan 8.210 nan 0.000 0.413 177 E N 0.432 120.462 120.200 -0.283 0.000 2.152 177 E HA -0.201 4.149 4.350 0.001 0.000 0.192 177 E C 2.160 178.697 176.600 -0.105 0.000 0.983 177 E CA 0.652 56.960 56.400 -0.152 0.000 0.818 177 E CB 0.005 29.623 29.700 -0.136 0.000 0.758 177 E HN 0.364 nan 8.360 nan 0.000 0.467 178 K N 0.221 120.485 120.400 -0.226 0.000 2.057 178 K HA -0.185 4.136 4.320 0.001 0.000 0.207 178 K C 1.687 178.354 176.600 0.111 0.000 1.049 178 K CA 1.259 57.548 56.287 0.004 0.000 0.931 178 K CB -0.059 32.370 32.500 -0.119 0.000 0.714 178 K HN 0.094 nan 8.250 nan 0.000 0.440 179 Y N 1.404 121.495 120.300 -0.348 0.000 2.224 179 Y HA -0.177 4.373 4.550 0.001 0.000 0.289 179 Y C 2.546 178.336 175.900 -0.184 0.000 1.146 179 Y CA 0.814 58.537 58.100 -0.628 0.000 1.182 179 Y CB -0.867 36.690 38.460 -1.506 0.000 0.983 179 Y HN 0.266 nan 8.280 nan 0.000 0.524 180 Q N -0.405 119.446 119.800 0.085 0.000 2.050 180 Q HA -0.238 4.102 4.340 0.001 0.000 0.202 180 Q C 2.292 178.463 176.000 0.284 0.000 0.980 180 Q CA 2.033 58.013 55.803 0.296 0.000 0.840 180 Q CB -0.794 28.063 28.738 0.199 0.000 0.898 180 Q HN 0.657 nan 8.270 nan 0.000 0.424 181 W N 1.803 123.149 121.300 0.076 0.000 2.338 181 W HA -0.189 4.471 4.660 0.001 0.000 0.304 181 W C 1.801 178.373 176.519 0.087 0.000 1.212 181 W CA 1.962 59.341 57.345 0.056 0.000 1.264 181 W CB -0.501 28.956 29.460 -0.004 0.000 1.142 181 W HN 0.226 nan 8.180 nan 0.000 0.512 182 Q N -0.549 119.007 119.800 -0.405 0.000 2.226 182 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 182 Q C 2.184 178.109 176.000 -0.125 0.000 0.975 182 Q CA 1.573 57.021 55.803 -0.592 0.000 0.866 182 Q CB -0.327 28.219 28.738 -0.319 0.000 0.915 182 Q HN 0.328 nan 8.270 nan 0.000 0.440 183 M N -0.410 119.309 119.600 0.199 0.000 2.248 183 M HA -0.043 4.438 4.480 0.001 0.000 0.265 183 M C 2.066 178.584 176.300 0.362 0.000 1.079 183 M CA 1.156 56.705 55.300 0.415 0.000 1.150 183 M CB -0.678 32.193 32.600 0.453 0.000 1.366 183 M HN 0.125 nan 8.290 nan 0.000 0.433 184 R N 0.487 121.130 120.500 0.239 0.000 2.091 184 R HA -0.103 4.238 4.340 0.001 0.000 0.238 184 R C 2.068 178.465 176.300 0.162 0.000 1.136 184 R CA 1.647 57.874 56.100 0.211 0.000 0.959 184 R CB -0.201 30.230 30.300 0.218 0.000 0.856 184 R HN 0.324 nan 8.270 nan 0.000 0.437 185 A N 0.174 123.016 122.820 0.037 0.000 2.032 185 A HA -0.178 4.142 4.320 0.001 0.000 0.221 185 A C 1.780 179.309 177.584 -0.092 0.000 1.165 185 A CA 1.260 53.266 52.037 -0.053 0.000 0.645 185 A CB -0.718 18.138 19.000 -0.239 0.000 0.807 185 A HN 0.395 nan 8.150 nan 0.000 0.453 186 F N -0.875 119.090 119.950 0.024 0.000 2.333 186 F HA 0.021 4.548 4.527 0.001 0.000 0.300 186 F C 1.460 177.290 175.800 0.050 0.000 1.083 186 F CA 1.030 59.047 58.000 0.028 0.000 1.395 186 F CB -0.057 38.957 39.000 0.023 0.000 1.056 186 F HN 0.097 nan 8.300 nan 0.000 0.529 187 L N -0.647 120.713 121.223 0.228 0.000 3.229 187 L HA 0.210 4.550 4.340 0.001 0.000 0.286 187 L C 0.121 177.072 176.870 0.135 0.000 1.239 187 L CA -0.324 54.619 54.840 0.172 0.000 1.035 187 L CB 0.081 42.239 42.059 0.165 0.000 1.408 187 L HN -0.133 nan 8.230 nan 0.000 0.593 188 Q N 2.138 122.012 119.800 0.123 0.000 2.296 188 Q HA 0.081 4.422 4.340 0.001 0.000 0.262 188 Q C 0.155 176.209 176.000 0.092 0.000 0.981 188 Q CA 0.335 56.203 55.803 0.107 0.000 0.905 188 Q CB 0.582 29.388 28.738 0.112 0.000 1.186 188 Q HN 0.194 nan 8.270 nan 0.000 0.399 189 N N 3.013 121.762 118.700 0.082 0.000 2.483 189 N HA 0.046 4.786 4.740 0.001 0.000 0.264 189 N C -0.929 174.616 175.510 0.060 0.000 1.197 189 N CA 0.710 53.802 53.050 0.069 0.000 0.927 189 N CB 0.565 39.088 38.487 0.060 0.000 1.065 189 N HN 0.790 nan 8.380 nan 0.000 0.461 190 T N 0.724 115.311 114.554 0.056 0.000 2.916 190 T HA 0.430 4.780 4.350 0.001 0.000 0.292 190 T C -1.989 172.734 174.700 0.039 0.000 1.064 190 T CA -1.481 60.647 62.100 0.047 0.000 1.011 190 T CB 1.655 70.553 68.868 0.050 0.000 1.152 190 T HN 0.221 nan 8.240 nan 0.000 0.510 191 P HA -0.032 nan 4.420 nan 0.000 0.219 191 P C 1.421 178.737 177.300 0.027 0.000 1.146 191 P CA 1.313 64.429 63.100 0.026 0.000 0.808 191 P CB -0.069 31.643 31.700 0.022 0.000 0.779 192 T N -6.482 108.091 114.554 0.032 0.000 3.040 192 T HA 0.134 4.484 4.350 0.001 0.000 0.250 192 T C 0.174 174.899 174.700 0.041 0.000 1.058 192 T CA -0.022 62.097 62.100 0.033 0.000 0.988 192 T CB -0.020 68.867 68.868 0.033 0.000 0.993 192 T HN -0.095 nan 8.240 nan 0.000 0.519 193 D N 0.903 121.332 120.400 0.049 0.000 2.688 193 D HA 0.254 4.895 4.640 0.001 0.000 0.210 193 D C -2.431 173.912 176.300 0.071 0.000 1.333 193 D CA -1.761 52.278 54.000 0.065 0.000 0.920 193 D CB 2.297 43.147 40.800 0.082 0.000 1.554 193 D HN -0.210 nan 8.370 nan 0.000 0.579 194 P HA -0.109 nan 4.420 nan 0.000 0.220 194 P C -0.248 177.110 177.300 0.098 0.000 1.144 194 P CA 0.527 63.670 63.100 0.072 0.000 0.800 194 P CB 0.075 31.811 31.700 0.060 0.000 0.772 195 N N -0.495 118.280 118.700 0.126 0.000 2.696 195 N HA -0.118 4.622 4.740 0.001 0.000 0.256 195 N C 0.886 176.490 175.510 0.155 0.000 1.031 195 N CA 1.271 54.411 53.050 0.149 0.000 0.730 195 N CB -1.965 36.598 38.487 0.126 0.000 0.894 195 N HN 0.385 nan 8.380 nan 0.000 0.544 196 T N -3.708 110.959 114.554 0.190 0.000 3.035 196 T HA 0.159 4.510 4.350 0.001 0.000 0.268 196 T C 1.562 176.365 174.700 0.172 0.000 1.109 196 T CA 1.308 63.511 62.100 0.173 0.000 1.119 196 T CB 0.117 69.093 68.868 0.181 0.000 0.900 196 T HN 0.944 nan 8.240 nan 0.000 0.503 197 G N 1.364 110.270 108.800 0.176 0.000 2.143 197 G HA2 -0.320 3.640 3.960 0.001 0.000 0.249 197 G HA3 -0.320 3.640 3.960 0.001 0.000 0.249 197 G C 0.475 175.404 174.900 0.048 0.000 0.981 197 G CA 0.359 45.511 45.100 0.086 0.000 0.665 197 G HN 0.779 nan 8.290 nan 0.000 0.528 198 F N 1.837 121.810 119.950 0.040 0.000 2.120 198 F HA -0.131 4.396 4.527 0.001 0.000 0.300 198 F C 2.099 177.917 175.800 0.029 0.000 1.095 198 F CA 1.910 59.929 58.000 0.031 0.000 1.249 198 F CB -0.363 38.654 39.000 0.028 0.000 0.995 198 F HN 0.262 nan 8.300 nan 0.000 0.480 199 D N 2.260 121.957 120.400 -1.170 0.000 2.178 199 D HA -0.202 4.439 4.640 0.001 0.000 0.202 199 D C 1.705 177.807 176.300 -0.330 0.000 0.974 199 D CA 1.731 55.209 54.000 -0.871 0.000 0.841 199 D CB -0.945 39.325 40.800 -0.883 0.000 0.953 199 D HN 0.684 nan 8.370 nan 0.000 0.478 200 I N -3.334 117.106 120.570 -0.217 0.000 3.861 200 I HA 0.333 4.503 4.170 0.001 0.000 0.329 200 I C 0.615 176.698 176.117 -0.057 0.000 1.321 200 I CA -0.182 61.056 61.300 -0.105 0.000 1.126 200 I CB -0.172 37.781 38.000 -0.078 0.000 1.018 200 I HN -0.230 nan 8.210 nan 0.000 0.407 201 N N 2.098 120.769 118.700 -0.047 0.000 2.307 201 N HA 0.060 4.800 4.740 0.001 0.000 0.248 201 N C 0.001 175.524 175.510 0.020 0.000 1.322 201 N CA -0.229 52.821 53.050 0.000 0.000 0.861 201 N CB 0.004 38.508 38.487 0.027 0.000 1.303 201 N HN 0.297 nan 8.380 nan 0.000 0.498 202 N N 0.340 119.045 118.700 0.008 0.000 2.780 202 N HA -0.160 4.580 4.740 0.001 0.000 0.247 202 N C 0.776 176.330 175.510 0.074 0.000 1.076 202 N CA 1.620 54.687 53.050 0.029 0.000 0.688 202 N CB -1.344 37.155 38.487 0.020 0.000 0.957 202 N HN 0.566 nan 8.380 nan 0.000 0.551 203 G N -1.372 107.508 108.800 0.134 0.000 2.234 203 G HA2 -0.351 3.610 3.960 0.001 0.000 0.260 203 G HA3 -0.351 3.610 3.960 0.001 0.000 0.260 203 G C -0.070 174.962 174.900 0.219 0.000 0.987 203 G CA 0.826 46.071 45.100 0.241 0.000 0.625 203 G HN 0.646 nan 8.290 nan 0.000 0.532 204 K N 1.402 121.892 120.400 0.150 0.000 2.156 204 K HA 0.510 4.831 4.320 0.001 0.000 0.271 204 K C -2.675 174.005 176.600 0.133 0.000 0.995 204 K CA -2.112 54.243 56.287 0.114 0.000 0.890 204 K CB 1.742 34.284 32.500 0.070 0.000 1.073 204 K HN -0.005 nan 8.250 nan 0.000 0.454 205 P HA -0.101 nan 4.420 nan 0.000 0.267 205 P C 0.646 177.996 177.300 0.083 0.000 1.201 205 P CA -0.100 63.066 63.100 0.111 0.000 0.775 205 P CB 0.562 32.309 31.700 0.079 0.000 0.854 206 V N 1.816 121.780 119.914 0.082 0.000 2.331 206 V HA 0.254 4.375 4.120 0.001 0.000 0.242 206 V C -0.298 175.826 176.094 0.051 0.000 1.034 206 V CA 2.844 65.182 62.300 0.064 0.000 1.027 206 V CB -1.776 30.088 31.823 0.067 0.000 0.667 206 V HN 0.779 nan 8.190 nan 0.000 0.457 207 P HA 0.000 nan 4.420 nan 0.000 0.216 207 P CA 0.000 nan 63.100 nan 0.000 0.800 207 P CB 0.000 nan 31.700 nan 0.000 0.726