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 1rpq_1_C DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFXX VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.595 176.600 -0.008 0.000 0.988 4 K CA 0.000 56.290 56.287 0.005 0.000 0.838 4 K CB 0.000 32.504 32.500 0.006 0.000 1.064 5 P HA 0.328 nan 4.420 nan 0.000 0.279 5 P C -1.458 175.827 177.300 -0.025 0.000 1.252 5 P CA -0.535 62.540 63.100 -0.042 0.000 0.811 5 P CB 1.301 32.962 31.700 -0.066 0.000 1.035 6 K N 0.913 121.298 120.400 -0.025 0.000 2.507 6 K HA 0.389 4.709 4.320 -0.000 0.000 0.251 6 K C -1.027 175.583 176.600 0.017 0.000 0.943 6 K CA -0.797 55.490 56.287 0.000 0.000 0.794 6 K CB 1.772 34.274 32.500 0.003 0.000 1.188 6 K HN 0.146 nan 8.250 nan 0.000 0.428 7 V N 2.988 122.934 119.914 0.053 0.000 2.686 7 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 7 V C 0.020 176.151 176.094 0.061 0.000 1.055 7 V CA -0.298 62.069 62.300 0.112 0.000 1.050 7 V CB 1.160 33.107 31.823 0.207 0.000 0.984 7 V HN 0.915 nan 8.190 nan 0.000 0.482 8 S N 4.958 120.688 115.700 0.049 0.000 2.570 8 S HA 0.823 5.292 4.470 -0.000 0.000 0.286 8 S C -1.087 173.486 174.600 -0.045 0.000 1.099 8 S CA -0.932 57.263 58.200 -0.009 0.000 0.913 8 S CB 1.651 64.836 63.200 -0.024 0.000 1.085 8 S HN 0.464 nan 8.310 nan 0.000 0.480 9 L N 1.792 122.961 121.223 -0.090 0.000 2.331 9 L HA 0.674 5.014 4.340 -0.000 0.000 0.275 9 L C -0.469 176.298 176.870 -0.172 0.000 1.022 9 L CA -0.845 53.915 54.840 -0.135 0.000 0.812 9 L CB 1.505 43.482 42.059 -0.136 0.000 1.257 9 L HN 0.865 nan 8.230 nan 0.000 0.435 10 N N 1.690 120.286 118.700 -0.173 0.000 2.571 10 N HA 0.403 5.143 4.740 -0.000 0.000 0.286 10 N C -2.809 172.603 175.510 -0.165 0.000 1.138 10 N CA -1.038 51.901 53.050 -0.186 0.000 0.859 10 N CB 2.038 40.437 38.487 -0.147 0.000 1.414 10 N HN 0.181 nan 8.380 nan 0.000 0.529 11 P HA 0.176 nan 4.420 nan 0.000 0.270 11 P C -2.048 174.990 177.300 -0.437 0.000 1.223 11 P CA -0.999 61.902 63.100 -0.331 0.000 0.785 11 P CB 0.449 32.001 31.700 -0.247 0.000 0.923 12 P HA -0.083 nan 4.420 nan 0.000 0.231 12 P C -0.620 176.439 177.300 -0.401 0.000 1.158 12 P CA 0.647 63.407 63.100 -0.567 0.000 0.763 12 P CB -0.190 31.090 31.700 -0.701 0.000 0.805 13 W N 1.691 122.950 121.300 -0.068 0.000 2.529 13 W HA 0.079 4.739 4.660 -0.000 0.000 0.319 13 W C 1.215 177.713 176.519 -0.036 0.000 1.362 13 W CA -1.029 56.282 57.345 -0.056 0.000 1.348 13 W CB -0.526 28.876 29.460 -0.095 0.000 1.403 13 W HN 0.018 nan 8.180 nan 0.000 0.519 14 N N 2.433 121.265 118.700 0.219 0.000 2.457 14 N HA -0.095 4.645 4.740 -0.000 0.000 0.180 14 N C 0.019 175.650 175.510 0.202 0.000 1.050 14 N CA 0.527 53.674 53.050 0.161 0.000 0.906 14 N CB -0.053 38.532 38.487 0.164 0.000 0.968 14 N HN 0.382 nan 8.380 nan 0.000 0.445 15 R N 0.869 121.498 120.500 0.215 0.000 2.294 15 R HA 0.599 4.939 4.340 -0.000 0.000 0.319 15 R C -0.020 176.331 176.300 0.085 0.000 0.984 15 R CA -0.638 55.595 56.100 0.222 0.000 0.861 15 R CB 1.530 31.861 30.300 0.052 0.000 1.104 15 R HN 0.287 nan 8.270 nan 0.000 0.451 16 I N -1.703 118.948 120.570 0.135 0.000 3.195 16 I HA 0.534 4.704 4.170 -0.000 0.000 0.313 16 I C -1.143 174.998 176.117 0.039 0.000 1.237 16 I CA -1.326 59.979 61.300 0.007 0.000 0.963 16 I CB 1.909 39.944 38.000 0.058 0.000 1.278 16 I HN 0.342 nan 8.210 nan 0.000 0.460 17 F N 1.448 121.444 119.950 0.076 0.000 2.370 17 F HA 0.369 4.896 4.527 -0.000 0.000 0.324 17 F C 0.819 176.562 175.800 -0.095 0.000 1.116 17 F CA -0.583 57.422 58.000 0.009 0.000 1.123 17 F CB 1.064 39.926 39.000 -0.231 0.000 1.238 17 F HN 0.455 nan 8.300 nan 0.000 0.536 18 K N 1.258 121.761 120.400 0.171 0.000 2.402 18 K HA 0.287 4.607 4.320 -0.000 0.000 0.285 18 K C 0.696 177.226 176.600 -0.116 0.000 1.054 18 K CA 0.988 57.219 56.287 -0.094 0.000 1.001 18 K CB -0.142 32.250 32.500 -0.180 0.000 0.946 18 K HN 0.894 nan 8.250 nan 0.000 0.473 19 G N 3.038 111.760 108.800 -0.130 0.000 2.231 19 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.206 19 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.206 19 G C -0.138 174.677 174.900 -0.141 0.000 0.996 19 G CA -0.200 44.811 45.100 -0.147 0.000 0.645 19 G HN 0.644 nan 8.290 nan 0.000 0.498 20 E N 0.417 120.553 120.200 -0.107 0.000 2.385 20 E HA 0.495 4.845 4.350 -0.000 0.000 0.254 20 E C -0.375 176.184 176.600 -0.068 0.000 1.228 20 E CA -0.572 55.782 56.400 -0.075 0.000 0.956 20 E CB 0.413 30.107 29.700 -0.010 0.000 1.116 20 E HN 0.259 nan 8.360 nan 0.000 0.507 21 N N 0.043 118.706 118.700 -0.062 0.000 2.272 21 N HA 0.498 5.238 4.740 -0.000 0.000 0.305 21 N C -1.401 174.062 175.510 -0.078 0.000 1.103 21 N CA -0.515 52.489 53.050 -0.076 0.000 0.791 21 N CB 2.341 40.782 38.487 -0.077 0.000 1.356 21 N HN 0.192 nan 8.380 nan 0.000 0.486 22 V N 0.216 120.063 119.914 -0.111 0.000 3.087 22 V HA 0.644 4.764 4.120 -0.000 0.000 0.306 22 V C -1.339 174.645 176.094 -0.183 0.000 1.187 22 V CA -0.328 61.891 62.300 -0.135 0.000 0.999 22 V CB 2.426 34.167 31.823 -0.137 0.000 1.049 22 V HN 0.736 nan 8.190 nan 0.000 0.431 23 T N 6.779 121.221 114.554 -0.186 0.000 2.890 23 T HA 0.545 4.895 4.350 -0.000 0.000 0.295 23 T C -0.700 173.870 174.700 -0.216 0.000 0.993 23 T CA -0.307 61.670 62.100 -0.206 0.000 0.979 23 T CB 0.864 69.644 68.868 -0.147 0.000 0.967 23 T HN 0.592 nan 8.240 nan 0.000 0.441 24 L N 3.077 124.112 121.223 -0.313 0.000 2.292 24 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 24 L C 0.286 177.117 176.870 -0.064 0.000 1.065 24 L CA -0.687 54.001 54.840 -0.254 0.000 0.806 24 L CB 0.588 42.363 42.059 -0.474 0.000 1.175 24 L HN 0.511 nan 8.230 nan 0.000 0.431 25 T N 1.443 116.056 114.554 0.098 0.000 2.807 25 T HA 0.208 4.558 4.350 -0.000 0.000 0.279 25 T C -0.485 174.369 174.700 0.257 0.000 0.993 25 T CA -0.370 61.843 62.100 0.189 0.000 0.970 25 T CB 1.653 70.555 68.868 0.055 0.000 0.950 25 T HN 0.653 nan 8.240 nan 0.000 0.441 26 c N 4.702 123.454 118.600 0.253 0.000 2.415 26 c HA 0.401 4.971 4.570 -0.000 0.000 0.369 26 c C 0.906 174.974 174.090 -0.036 0.000 1.279 26 c CA -0.783 55.555 56.329 0.016 0.000 1.886 26 c CB -1.081 41.284 42.510 -0.242 0.000 2.468 26 c HN 0.941 nan 8.230 nan 0.000 0.553 27 N N 3.077 121.747 118.700 -0.051 0.000 2.219 27 N HA 0.291 5.031 4.740 -0.000 0.000 0.263 27 N C 0.002 175.438 175.510 -0.125 0.000 1.269 27 N CA 1.263 54.273 53.050 -0.068 0.000 0.831 27 N CB 0.535 38.987 38.487 -0.058 0.000 1.059 27 N HN 0.931 nan 8.380 nan 0.000 0.475 28 G N 2.100 110.835 108.800 -0.108 0.000 2.638 28 G HA2 0.494 4.454 3.960 -0.000 0.000 0.302 28 G HA3 0.494 4.454 3.960 -0.000 0.000 0.302 28 G C -0.251 174.591 174.900 -0.096 0.000 1.365 28 G CA -0.509 44.507 45.100 -0.140 0.000 0.987 28 G HN 0.768 nan 8.290 nan 0.000 0.495 29 N N 0.459 119.103 118.700 -0.093 0.000 2.670 29 N HA -0.119 4.621 4.740 -0.000 0.000 0.375 29 N C 1.377 176.873 175.510 -0.022 0.000 0.688 29 N CA 0.054 53.073 53.050 -0.051 0.000 1.787 29 N CB -0.491 37.974 38.487 -0.037 0.000 0.939 29 N HN 0.501 nan 8.380 nan 0.000 1.817 30 N N 0.923 119.626 118.700 0.006 0.000 2.051 30 N HA -0.188 4.552 4.740 -0.000 0.000 0.199 30 N C -0.175 175.430 175.510 0.158 0.000 1.045 30 N CA 1.926 55.019 53.050 0.072 0.000 0.884 30 N CB -0.005 38.530 38.487 0.081 0.000 1.082 30 N HN 0.266 nan 8.380 nan 0.000 0.495 35 S N 1.723 117.460 115.700 0.062 0.000 6.091 35 S HA 0.539 5.009 4.470 -0.000 0.000 0.111 35 S C 0.115 174.696 174.600 -0.033 0.000 1.151 35 S CA 0.565 58.768 58.200 0.004 0.000 1.412 35 S CB 0.965 64.121 63.200 -0.073 0.000 2.012 35 S HN 2.335 nan 8.310 nan 0.000 0.574 36 S N 0.033 115.688 115.700 -0.075 0.000 2.611 36 S HA 0.668 5.138 4.470 -0.000 0.000 0.270 36 S C -1.699 172.875 174.600 -0.043 0.000 1.131 36 S CA -0.415 57.754 58.200 -0.053 0.000 0.826 36 S CB 1.426 64.581 63.200 -0.075 0.000 1.095 36 S HN 0.707 nan 8.310 nan 0.000 0.461 37 T N 1.678 116.201 114.554 -0.052 0.000 2.937 37 T HA 0.504 4.854 4.350 -0.000 0.000 0.297 37 T C -1.219 173.313 174.700 -0.280 0.000 0.991 37 T CA -0.818 61.192 62.100 -0.150 0.000 0.990 37 T CB 1.354 70.123 68.868 -0.165 0.000 0.991 37 T HN 0.652 nan 8.240 nan 0.000 0.440 38 K N 2.206 122.389 120.400 -0.362 0.000 2.183 38 K HA 0.422 4.742 4.320 -0.000 0.000 0.274 38 K C -1.096 175.108 176.600 -0.661 0.000 1.009 38 K CA -0.573 55.452 56.287 -0.437 0.000 0.888 38 K CB 1.571 33.854 32.500 -0.362 0.000 1.078 38 K HN 0.534 nan 8.250 nan 0.000 0.459 39 W N 3.212 124.252 121.300 -0.434 0.000 2.475 39 W HA 0.354 5.014 4.660 -0.000 0.000 0.317 39 W C -0.755 175.480 176.519 -0.473 0.000 1.046 39 W CA -0.654 56.512 57.345 -0.297 0.000 1.215 39 W CB 0.898 30.307 29.460 -0.084 0.000 1.335 39 W HN 0.419 nan 8.180 nan 0.000 0.471 40 F N 3.235 123.377 119.950 0.320 0.000 2.375 40 F HA 0.176 4.703 4.527 -0.000 0.000 0.361 40 F C 0.187 176.041 175.800 0.090 0.000 1.117 40 F CA -0.931 57.165 58.000 0.160 0.000 1.037 40 F CB 0.838 39.889 39.000 0.086 0.000 1.192 40 F HN 0.235 nan 8.300 nan 0.000 0.452 41 H N 4.785 123.849 119.070 -0.009 0.000 2.623 41 H HA 0.329 4.885 4.556 -0.000 0.000 0.299 41 H C 0.105 175.324 175.328 -0.182 0.000 1.052 41 H CA -1.313 54.513 56.048 -0.370 0.000 1.231 41 H CB 0.196 29.684 29.762 -0.457 0.000 1.389 41 H HN 0.597 nan 8.280 nan 0.000 0.469 42 N N 3.802 122.475 118.700 -0.045 0.000 2.776 42 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 42 N C 1.110 176.601 175.510 -0.031 0.000 1.111 42 N CA 1.581 54.581 53.050 -0.084 0.000 0.711 42 N CB -1.362 36.960 38.487 -0.275 0.000 1.065 42 N HN 1.057 nan 8.380 nan 0.000 0.556 43 G N -2.473 106.350 108.800 0.038 0.000 2.336 43 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.233 43 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.233 43 G C 0.188 175.162 174.900 0.123 0.000 1.053 43 G CA 0.464 45.586 45.100 0.037 0.000 0.625 43 G HN 0.580 nan 8.290 nan 0.000 0.511 44 S N 0.760 116.523 115.700 0.106 0.000 2.580 44 S HA 0.572 5.042 4.470 -0.000 0.000 0.274 44 S C 0.100 174.847 174.600 0.244 0.000 1.329 44 S CA -0.322 57.959 58.200 0.135 0.000 1.036 44 S CB 1.847 65.063 63.200 0.026 0.000 0.919 44 S HN 0.901 nan 8.310 nan 0.000 0.515 45 L N 3.078 124.433 121.223 0.220 0.000 2.319 45 L HA 0.370 4.710 4.340 -0.000 0.000 0.280 45 L C 0.404 177.283 176.870 0.014 0.000 1.099 45 L CA 0.433 55.308 54.840 0.058 0.000 0.828 45 L CB 0.948 43.034 42.059 0.044 0.000 1.150 45 L HN 0.608 nan 8.230 nan 0.000 0.442 46 S N 2.837 118.534 115.700 -0.004 0.000 2.610 46 S HA 0.225 4.695 4.470 -0.000 0.000 0.273 46 S C 0.792 175.414 174.600 0.038 0.000 1.274 46 S CA -0.435 57.796 58.200 0.053 0.000 1.023 46 S CB 0.648 63.914 63.200 0.110 0.000 0.962 46 S HN 0.802 nan 8.310 nan 0.000 0.523 47 E N 0.967 121.191 120.200 0.040 0.000 2.505 47 E HA -0.003 4.347 4.350 -0.000 0.000 0.197 47 E C -0.245 176.385 176.600 0.050 0.000 1.111 47 E CA 0.118 56.538 56.400 0.033 0.000 0.887 47 E CB 0.142 29.856 29.700 0.025 0.000 0.913 47 E HN 0.452 nan 8.360 nan 0.000 0.517 48 E N 0.477 120.732 120.200 0.091 0.000 2.266 48 E HA 0.057 4.407 4.350 -0.000 0.000 0.277 48 E C 0.648 177.382 176.600 0.224 0.000 1.018 48 E CA -0.029 56.458 56.400 0.144 0.000 0.840 48 E CB 0.997 30.762 29.700 0.108 0.000 1.082 48 E HN 0.035 nan 8.360 nan 0.000 0.395 49 T N 0.190 114.846 114.554 0.169 0.000 2.959 49 T HA 0.256 4.606 4.350 -0.000 0.000 0.254 49 T C 0.527 175.307 174.700 0.133 0.000 1.003 49 T CA -0.399 61.770 62.100 0.115 0.000 0.950 49 T CB -0.019 68.880 68.868 0.051 0.000 1.090 49 T HN 0.234 nan 8.240 nan 0.000 0.503 50 N N 2.673 121.484 118.700 0.184 0.000 2.399 50 N HA 0.132 4.872 4.740 -0.000 0.000 0.250 50 N C 1.362 177.047 175.510 0.291 0.000 1.272 50 N CA 0.650 53.804 53.050 0.173 0.000 0.928 50 N CB 1.232 39.794 38.487 0.126 0.000 1.158 50 N HN 0.450 nan 8.380 nan 0.000 0.463 51 S N -1.169 114.647 115.700 0.194 0.000 2.555 51 S HA 0.030 4.500 4.470 -0.000 0.000 0.230 51 S C 0.358 175.191 174.600 0.389 0.000 0.978 51 S CA 0.067 58.388 58.200 0.201 0.000 0.934 51 S CB 0.140 63.383 63.200 0.071 0.000 0.766 51 S HN 0.348 nan 8.310 nan 0.000 0.533 52 S N 1.747 117.637 115.700 0.317 0.000 2.659 52 S HA 0.562 5.032 4.470 -0.000 0.000 0.312 52 S C -1.112 173.472 174.600 -0.027 0.000 1.114 52 S CA -0.736 57.565 58.200 0.167 0.000 1.063 52 S CB 1.482 64.710 63.200 0.046 0.000 0.996 52 S HN 0.416 nan 8.310 nan 0.000 0.478 53 L N 4.614 125.601 121.223 -0.392 0.000 2.265 53 L HA 0.503 4.843 4.340 -0.000 0.000 0.288 53 L C -0.653 175.964 176.870 -0.422 0.000 1.058 53 L CA -0.114 54.341 54.840 -0.643 0.000 0.809 53 L CB 0.341 41.548 42.059 -1.420 0.000 1.179 53 L HN 0.452 nan 8.230 nan 0.000 0.429 54 N N 6.751 125.289 118.700 -0.269 0.000 2.426 54 N HA 0.367 5.107 4.740 -0.000 0.000 0.257 54 N C -0.739 174.658 175.510 -0.188 0.000 1.002 54 N CA -0.137 52.792 53.050 -0.202 0.000 0.942 54 N CB 1.561 39.970 38.487 -0.131 0.000 1.112 54 N HN 0.583 nan 8.380 nan 0.000 0.499 55 I N 2.218 122.669 120.570 -0.198 0.000 2.336 55 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 55 I C -0.089 175.957 176.117 -0.117 0.000 0.991 55 I CA -0.752 60.452 61.300 -0.160 0.000 1.227 55 I CB 1.381 39.264 38.000 -0.196 0.000 1.366 55 I HN -0.038 nan 8.210 nan 0.000 0.466 56 V N 5.940 125.802 119.914 -0.088 0.000 2.735 56 V HA 0.341 4.461 4.120 -0.000 0.000 0.310 56 V C 0.220 176.275 176.094 -0.065 0.000 1.061 56 V CA -0.768 61.488 62.300 -0.074 0.000 0.913 56 V CB 1.803 33.588 31.823 -0.064 0.000 1.005 56 V HN 0.863 nan 8.190 nan 0.000 0.428 57 N N 1.777 120.435 118.700 -0.070 0.000 2.727 57 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 57 N C 0.461 175.928 175.510 -0.072 0.000 1.048 57 N CA 0.956 53.964 53.050 -0.071 0.000 0.714 57 N CB -0.581 37.872 38.487 -0.056 0.000 0.959 57 N HN 1.200 nan 8.380 nan 0.000 0.544 58 A N 0.191 122.965 122.820 -0.076 0.000 2.610 58 A HA -0.060 4.260 4.320 -0.000 0.000 0.250 58 A C 0.718 178.236 177.584 -0.110 0.000 0.978 58 A CA 0.911 52.903 52.037 -0.076 0.000 0.827 58 A CB 0.167 19.126 19.000 -0.070 0.000 0.867 58 A HN 0.366 nan 8.150 nan 0.000 0.495 59 K N 1.564 121.916 120.400 -0.081 0.000 2.238 59 K HA 0.550 4.870 4.320 -0.000 0.000 0.239 59 K C 0.145 176.694 176.600 -0.085 0.000 0.987 59 K CA -0.687 55.536 56.287 -0.106 0.000 0.857 59 K CB 0.937 33.442 32.500 0.008 0.000 1.154 59 K HN 0.487 nan 8.250 nan 0.000 0.439 60 F N 1.424 121.406 119.950 0.053 0.000 2.120 60 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 60 F C 1.858 177.694 175.800 0.060 0.000 1.095 60 F CA 1.245 59.268 58.000 0.038 0.000 1.249 60 F CB -0.078 38.932 39.000 0.016 0.000 0.995 60 F HN 0.619 nan 8.300 nan 0.000 0.480 61 E N 0.269 120.618 120.200 0.248 0.000 2.187 61 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 61 E C 1.565 178.318 176.600 0.255 0.000 1.004 61 E CA 1.514 58.031 56.400 0.195 0.000 0.813 61 E CB -0.581 29.206 29.700 0.146 0.000 0.736 61 E HN 0.357 nan 8.360 nan 0.000 0.468 62 D N 0.202 120.729 120.400 0.213 0.000 2.350 62 D HA -0.005 4.634 4.640 -0.000 0.000 0.216 62 D C 0.233 176.682 176.300 0.249 0.000 0.968 62 D CA 0.367 54.499 54.000 0.219 0.000 0.894 62 D CB -0.064 40.787 40.800 0.084 0.000 0.909 62 D HN 0.022 nan 8.370 nan 0.000 0.520 63 S N -0.344 115.505 115.700 0.249 0.000 2.580 63 S HA 0.472 4.942 4.470 -0.000 0.000 0.266 63 S C 0.906 175.730 174.600 0.374 0.000 1.354 63 S CA 0.242 58.594 58.200 0.254 0.000 1.008 63 S CB 1.348 64.657 63.200 0.182 0.000 0.898 63 S HN 0.475 nan 8.310 nan 0.000 0.555 64 G N 0.403 109.419 108.800 0.361 0.000 2.331 64 G HA2 0.046 4.006 3.960 -0.000 0.000 0.402 64 G HA3 0.046 4.006 3.960 -0.000 0.000 0.402 64 G C -1.274 173.861 174.900 0.392 0.000 1.275 64 G CA -0.826 44.499 45.100 0.376 0.000 1.003 64 G HN 0.728 nan 8.290 nan 0.000 0.500 65 E N -0.459 119.905 120.200 0.272 0.000 2.283 65 E HA 0.600 4.950 4.350 -0.000 0.000 0.278 65 E C -1.228 175.380 176.600 0.012 0.000 1.027 65 E CA -0.537 55.896 56.400 0.055 0.000 0.843 65 E CB 0.693 30.428 29.700 0.058 0.000 1.062 65 E HN 0.408 nan 8.360 nan 0.000 0.401 66 Y N 2.582 122.863 120.300 -0.032 0.000 2.425 66 Y HA 0.433 4.983 4.550 -0.000 0.000 0.344 66 Y C -0.257 175.736 175.900 0.155 0.000 0.969 66 Y CA -0.756 57.409 58.100 0.108 0.000 1.052 66 Y CB 2.167 40.655 38.460 0.048 0.000 1.215 66 Y HN 0.375 nan 8.280 nan 0.000 0.451 67 K N 2.134 122.807 120.400 0.455 0.000 2.508 67 K HA 0.760 5.080 4.320 -0.000 0.000 0.260 67 K C -1.564 175.238 176.600 0.336 0.000 0.949 67 K CA -0.815 55.681 56.287 0.348 0.000 0.834 67 K CB 2.235 34.902 32.500 0.278 0.000 1.365 67 K HN 0.760 nan 8.250 nan 0.000 0.437 68 c N -0.321 118.285 118.600 0.010 0.000 2.634 68 c HA 0.694 5.264 4.570 -0.000 0.000 0.313 68 c C -0.913 173.074 174.090 -0.173 0.000 1.198 68 c CA -0.617 55.439 56.329 -0.455 0.000 1.605 68 c CB 1.375 43.183 42.510 -1.170 0.000 2.196 68 c HN 0.932 nan 8.230 nan 0.000 0.486 69 Q N 1.050 120.739 119.800 -0.184 0.000 2.347 69 Q HA 0.483 4.823 4.340 -0.000 0.000 0.271 69 Q C -1.158 174.832 176.000 -0.018 0.000 1.064 69 Q CA -0.272 55.526 55.803 -0.008 0.000 0.800 69 Q CB 1.935 30.772 28.738 0.166 0.000 1.304 69 Q HN 0.989 nan 8.270 nan 0.000 0.438 70 H N 1.237 120.259 119.070 -0.079 0.000 3.701 70 H HA 0.318 4.874 4.556 -0.000 0.000 0.241 70 H C -0.029 175.287 175.328 -0.021 0.000 1.585 70 H CA 0.351 56.362 56.048 -0.062 0.000 1.538 70 H CB 1.100 30.834 29.762 -0.046 0.000 0.731 70 H HN 0.590 nan 8.280 nan 0.000 0.768 71 Q N -0.334 119.371 119.800 -0.158 0.000 2.219 71 Q HA 0.110 4.450 4.340 -0.000 0.000 0.209 71 Q C 0.247 176.258 176.000 0.017 0.000 0.854 71 Q CA -0.027 55.711 55.803 -0.108 0.000 0.960 71 Q CB 0.797 29.429 28.738 -0.177 0.000 1.116 71 Q HN 0.525 nan 8.270 nan 0.000 0.500 72 Q N 0.177 120.032 119.800 0.091 0.000 2.291 72 Q HA 0.030 4.370 4.340 -0.000 0.000 0.211 72 Q C 0.762 176.784 176.000 0.037 0.000 0.925 72 Q CA 0.019 55.865 55.803 0.071 0.000 0.949 72 Q CB 0.142 28.932 28.738 0.086 0.000 1.015 72 Q HN 0.123 nan 8.270 nan 0.000 0.477 73 V N -1.430 118.498 119.914 0.023 0.000 0.620 73 V HA -0.453 3.667 4.120 -0.000 0.000 0.092 73 V C 0.660 176.764 176.094 0.017 0.000 1.598 73 V CA 2.114 64.422 62.300 0.013 0.000 3.316 73 V CB -1.154 30.673 31.823 0.005 0.000 0.589 73 V HN 0.609 nan 8.190 nan 0.000 0.601 74 N N 1.896 120.604 118.700 0.015 0.000 2.441 74 N HA 0.213 4.953 4.740 -0.000 0.000 0.251 74 N C 0.079 175.600 175.510 0.018 0.000 1.242 74 N CA 0.480 53.535 53.050 0.010 0.000 0.898 74 N CB 0.349 38.841 38.487 0.007 0.000 1.100 74 N HN 0.716 nan 8.380 nan 0.000 0.443 75 E N -0.238 119.968 120.200 0.009 0.000 2.312 75 E HA 0.222 4.572 4.350 -0.000 0.000 0.259 75 E C 0.124 176.734 176.600 0.017 0.000 1.122 75 E CA -0.691 55.722 56.400 0.022 0.000 0.922 75 E CB 0.696 30.394 29.700 -0.004 0.000 1.109 75 E HN 0.611 nan 8.360 nan 0.000 0.442 76 S N 0.609 116.323 115.700 0.023 0.000 2.632 76 S HA 0.173 4.643 4.470 -0.000 0.000 0.267 76 S C 0.167 174.783 174.600 0.027 0.000 1.276 76 S CA -0.982 57.229 58.200 0.018 0.000 0.998 76 S CB 0.906 64.112 63.200 0.010 0.000 0.953 76 S HN 0.302 nan 8.310 nan 0.000 0.547 77 E N 1.682 121.898 120.200 0.026 0.000 2.383 77 E HA 0.295 4.645 4.350 -0.000 0.000 0.264 77 E C -2.301 174.309 176.600 0.017 0.000 1.050 77 E CA -1.909 54.508 56.400 0.029 0.000 0.896 77 E CB -0.170 29.553 29.700 0.038 0.000 0.982 77 E HN 0.449 nan 8.360 nan 0.000 0.424 78 P HA 0.041 nan 4.420 nan 0.000 0.269 78 P C -0.797 176.369 177.300 -0.223 0.000 1.209 78 P CA -0.000 63.006 63.100 -0.157 0.000 0.776 78 P CB 0.597 32.158 31.700 -0.231 0.000 0.876 79 V N 4.158 123.907 119.914 -0.275 0.000 2.483 79 V HA 0.294 4.414 4.120 -0.000 0.000 0.297 79 V C -0.858 175.101 176.094 -0.226 0.000 1.027 79 V CA -0.523 61.691 62.300 -0.143 0.000 0.855 79 V CB 0.936 32.766 31.823 0.012 0.000 0.995 79 V HN 0.390 nan 8.190 nan 0.000 0.424 80 Y N 5.078 125.476 120.300 0.163 0.000 2.326 80 Y HA 0.668 5.218 4.550 -0.000 0.000 0.337 80 Y C -0.091 175.904 175.900 0.159 0.000 1.023 80 Y CA -0.629 57.578 58.100 0.180 0.000 1.143 80 Y CB 1.629 40.177 38.460 0.147 0.000 1.183 80 Y HN 0.542 nan 8.280 nan 0.000 0.485 81 L N 3.784 125.187 121.223 0.301 0.000 2.341 81 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 81 L C -0.878 176.121 176.870 0.216 0.000 1.005 81 L CA -0.584 54.373 54.840 0.194 0.000 0.818 81 L CB 1.688 43.782 42.059 0.058 0.000 1.259 81 L HN 0.697 nan 8.230 nan 0.000 0.418 82 E N 3.540 123.866 120.200 0.210 0.000 2.199 82 E HA 0.539 4.889 4.350 -0.000 0.000 0.265 82 E C -1.688 174.991 176.600 0.132 0.000 0.882 82 E CA -0.803 55.680 56.400 0.138 0.000 0.759 82 E CB 1.982 31.759 29.700 0.130 0.000 1.148 82 E HN 0.523 nan 8.360 nan 0.000 0.412 83 V N 5.592 125.508 119.914 0.004 0.000 2.370 83 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 83 V C -0.542 175.556 176.094 0.006 0.000 1.029 83 V CA -0.339 61.992 62.300 0.052 0.000 0.870 83 V CB 0.167 31.970 31.823 -0.034 0.000 0.984 83 V HN 0.533 nan 8.190 nan 0.000 0.451 84 F N 1.974 122.017 119.950 0.155 0.000 2.572 84 F HA 0.685 5.212 4.527 -0.000 0.000 0.342 84 F C 0.739 176.797 175.800 0.430 0.000 1.064 84 F CA -0.971 57.206 58.000 0.295 0.000 1.008 84 F CB 1.927 41.032 39.000 0.176 0.000 1.303 84 F HN 0.335 nan 8.300 nan 0.000 0.492 85 S N 0.918 117.014 115.700 0.661 0.000 2.564 85 S HA 0.244 4.714 4.470 -0.000 0.000 0.141 85 S C -1.509 173.172 174.600 0.134 0.000 1.474 85 S CA -0.499 57.960 58.200 0.431 0.000 1.236 85 S CB -0.376 63.021 63.200 0.327 0.000 1.481 85 S HN 0.690 nan 8.310 nan 0.000 0.397 86 D N 0.439 120.999 120.400 0.267 0.000 2.714 86 D HA 0.412 5.051 4.640 -0.000 0.000 0.278 86 D C 0.142 176.379 176.300 -0.105 0.000 1.102 86 D CA -0.587 53.460 54.000 0.078 0.000 1.108 86 D CB 1.129 42.102 40.800 0.288 0.000 1.444 86 D HN 0.457 nan 8.370 nan 0.000 0.568 87 W N -0.073 121.166 121.300 -0.102 0.000 2.481 87 W HA 0.258 4.918 4.660 -0.000 0.000 0.293 87 W C 0.572 177.137 176.519 0.076 0.000 1.201 87 W CA 0.205 57.431 57.345 -0.198 0.000 1.328 87 W CB 0.328 29.395 29.460 -0.655 0.000 1.112 87 W HN -0.015 nan 8.180 nan 0.000 0.546 88 L N 0.808 122.271 121.223 0.400 0.000 2.354 88 L HA 0.565 4.905 4.340 -0.000 0.000 0.269 88 L C -1.205 175.810 176.870 0.241 0.000 1.005 88 L CA -1.328 53.711 54.840 0.333 0.000 0.819 88 L CB 1.949 44.141 42.059 0.221 0.000 1.311 88 L HN -0.325 nan 8.230 nan 0.000 0.423 89 L N 3.306 124.553 121.223 0.040 0.000 2.482 89 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 89 L C -1.246 175.470 176.870 -0.256 0.000 0.967 89 L CA -0.394 54.272 54.840 -0.290 0.000 0.851 89 L CB 1.794 43.332 42.059 -0.868 0.000 1.242 89 L HN 0.462 nan 8.230 nan 0.000 0.404 90 L N 4.700 125.804 121.223 -0.199 0.000 2.369 90 L HA 0.404 4.744 4.340 -0.000 0.000 0.279 90 L C -0.299 176.450 176.870 -0.202 0.000 1.108 90 L CA 0.762 55.531 54.840 -0.118 0.000 0.852 90 L CB 0.439 42.508 42.059 0.018 0.000 1.169 90 L HN 0.723 nan 8.230 nan 0.000 0.452 91 Q N 4.092 123.724 119.800 -0.279 0.000 2.274 91 Q HA 0.790 5.130 4.340 -0.000 0.000 0.260 91 Q C -0.903 175.016 176.000 -0.135 0.000 0.974 91 Q CA -0.784 54.805 55.803 -0.356 0.000 0.876 91 Q CB 1.942 30.097 28.738 -0.971 0.000 1.297 91 Q HN 0.825 nan 8.270 nan 0.000 0.446 92 A N 0.768 123.698 122.820 0.183 0.000 2.386 92 A HA 0.408 4.728 4.320 -0.000 0.000 0.311 92 A C 0.665 178.560 177.584 0.519 0.000 1.068 92 A CA -0.589 51.636 52.037 0.313 0.000 0.743 92 A CB 1.248 20.333 19.000 0.141 0.000 1.258 92 A HN 0.850 nan 8.150 nan 0.000 0.429 93 S N 0.838 116.824 115.700 0.477 0.000 2.442 93 S HA 0.313 4.783 4.470 -0.000 0.000 0.236 93 S C 0.777 175.449 174.600 0.120 0.000 1.007 93 S CA 1.088 59.412 58.200 0.206 0.000 0.965 93 S CB -0.305 63.072 63.200 0.296 0.000 0.773 93 S HN 2.340 nan 8.310 nan 0.000 0.504 94 A N -0.103 122.798 122.820 0.135 0.000 2.590 94 A HA 0.617 4.937 4.320 -0.000 0.000 0.294 94 A C -0.216 177.423 177.584 0.091 0.000 1.046 94 A CA -0.614 51.481 52.037 0.098 0.000 0.684 94 A CB 0.388 19.427 19.000 0.064 0.000 1.279 94 A HN 0.101 nan 8.150 nan 0.000 0.415 95 E N -0.227 120.031 120.200 0.098 0.000 2.389 95 E HA 0.237 4.587 4.350 -0.000 0.000 0.199 95 E C -0.339 176.310 176.600 0.082 0.000 0.978 95 E CA 0.597 57.053 56.400 0.093 0.000 0.912 95 E CB 0.895 30.663 29.700 0.112 0.000 0.907 95 E HN 0.337 nan 8.360 nan 0.000 0.494 96 V N 2.557 122.517 119.914 0.077 0.000 2.304 96 V HA 0.252 4.372 4.120 -0.000 0.000 0.278 96 V C -0.490 175.635 176.094 0.051 0.000 1.018 96 V CA -0.753 61.587 62.300 0.067 0.000 0.814 96 V CB 1.329 33.195 31.823 0.072 0.000 1.021 96 V HN -0.105 nan 8.190 nan 0.000 0.440 97 V N 4.947 124.885 119.914 0.039 0.000 2.513 97 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 97 V C 0.271 176.375 176.094 0.017 0.000 1.035 97 V CA -0.774 61.539 62.300 0.021 0.000 0.889 97 V CB 1.945 33.768 31.823 -0.001 0.000 0.988 97 V HN 0.779 nan 8.190 nan 0.000 0.440 98 M N 3.653 123.260 119.600 0.012 0.000 2.227 98 M HA 0.175 4.655 4.480 -0.000 0.000 0.349 98 M C 0.492 176.794 176.300 0.003 0.000 1.443 98 M CA 0.152 55.458 55.300 0.011 0.000 1.110 98 M CB -0.087 32.520 32.600 0.010 0.000 1.773 98 M HN 0.961 nan 8.290 nan 0.000 0.463 99 E N 3.404 123.609 120.200 0.007 0.000 2.757 99 E HA 0.128 4.477 4.350 -0.000 0.000 0.238 99 E C 0.825 177.424 176.600 -0.001 0.000 1.057 99 E CA 1.154 57.556 56.400 0.005 0.000 0.952 99 E CB -0.168 29.538 29.700 0.010 0.000 0.934 99 E HN 0.965 nan 8.360 nan 0.000 0.518 100 G N 3.345 112.140 108.800 -0.010 0.000 2.380 100 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.197 100 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.197 100 G C -0.005 174.882 174.900 -0.021 0.000 1.001 100 G CA 0.076 45.169 45.100 -0.012 0.000 0.668 100 G HN 0.638 nan 8.290 nan 0.000 0.483 101 Q N 1.392 121.176 119.800 -0.027 0.000 2.193 101 Q HA 0.716 5.056 4.340 -0.000 0.000 0.246 101 Q C -2.703 173.243 176.000 -0.091 0.000 0.959 101 Q CA -2.086 53.694 55.803 -0.038 0.000 0.904 101 Q CB 2.194 30.920 28.738 -0.020 0.000 1.238 101 Q HN 0.274 nan 8.270 nan 0.000 0.469 102 P HA 0.127 nan 4.420 nan 0.000 0.274 102 P C -1.252 175.781 177.300 -0.445 0.000 1.231 102 P CA -0.380 62.517 63.100 -0.339 0.000 0.790 102 P CB 0.819 32.297 31.700 -0.371 0.000 0.951 103 L N 3.421 124.274 121.223 -0.617 0.000 2.381 103 L HA 0.550 4.890 4.340 -0.000 0.000 0.274 103 L C -1.543 174.958 176.870 -0.614 0.000 0.988 103 L CA -0.678 53.898 54.840 -0.440 0.000 0.824 103 L CB 0.777 42.693 42.059 -0.238 0.000 1.263 103 L HN 0.152 nan 8.230 nan 0.000 0.410 104 F N 5.643 125.610 119.950 0.029 0.000 2.467 104 F HA 0.642 5.169 4.527 -0.000 0.000 0.336 104 F C -0.386 175.495 175.800 0.136 0.000 1.123 104 F CA -0.616 57.433 58.000 0.081 0.000 0.964 104 F CB 1.617 40.700 39.000 0.138 0.000 1.136 104 F HN 0.204 nan 8.300 nan 0.000 0.447 105 L N 3.723 125.058 121.223 0.187 0.000 2.362 105 L HA 0.680 5.020 4.340 -0.000 0.000 0.271 105 L C -0.530 176.388 176.870 0.080 0.000 1.002 105 L CA -0.915 53.975 54.840 0.083 0.000 0.818 105 L CB 2.524 44.563 42.059 -0.034 0.000 1.298 105 L HN 0.608 nan 8.230 nan 0.000 0.420 106 R N 1.860 122.341 120.500 -0.033 0.000 2.514 106 R HA 0.325 4.665 4.340 -0.000 0.000 0.296 106 R C -1.236 175.045 176.300 -0.031 0.000 1.012 106 R CA -0.502 55.549 56.100 -0.082 0.000 0.897 106 R CB 1.777 31.752 30.300 -0.542 0.000 1.184 106 R HN 0.749 nan 8.270 nan 0.000 0.440 107 c N 5.833 124.496 118.600 0.104 0.000 2.400 107 c HA 0.274 4.844 4.570 -0.000 0.000 0.457 107 c C -0.027 174.069 174.090 0.011 0.000 1.020 107 c CA -0.404 55.897 56.329 -0.047 0.000 1.258 107 c CB -1.831 40.509 42.510 -0.283 0.000 1.532 107 c HN 0.775 nan 8.230 nan 0.000 0.537 108 H N 1.996 120.977 119.070 -0.148 0.000 2.929 108 H HA 0.422 4.978 4.556 -0.000 0.000 0.317 108 H C 0.661 176.089 175.328 0.168 0.000 1.031 108 H CA 1.317 57.314 56.048 -0.085 0.000 1.466 108 H CB 0.777 30.377 29.762 -0.269 0.000 1.482 108 H HN 0.731 nan 8.280 nan 0.000 0.561 109 G N 4.496 113.277 108.800 -0.033 0.000 2.412 109 G HA2 0.131 4.091 3.960 -0.000 0.000 0.318 109 G HA3 0.131 4.091 3.960 -0.000 0.000 0.318 109 G C -0.692 174.067 174.900 -0.234 0.000 1.146 109 G CA -0.945 44.164 45.100 0.015 0.000 0.882 109 G HN 0.764 nan 8.290 nan 0.000 0.501 110 W N 2.506 123.536 121.300 -0.449 0.000 2.385 110 W HA 0.045 4.705 4.660 -0.000 0.000 0.336 110 W C 0.723 176.707 176.519 -0.892 0.000 1.351 110 W CA 0.297 57.013 57.345 -1.048 0.000 1.295 110 W CB 0.061 28.920 29.460 -1.002 0.000 1.239 110 W HN 0.821 nan 8.180 nan 0.000 0.565 111 R N 3.804 123.290 120.500 -1.689 0.000 3.946 111 R HA -0.337 4.002 4.340 -0.000 0.000 0.329 111 R C 0.841 176.795 176.300 -0.577 0.000 1.209 111 R CA 1.042 56.397 56.100 -1.243 0.000 0.909 111 R CB -1.737 27.579 30.300 -1.640 0.000 1.355 111 R HN 0.767 nan 8.270 nan 0.000 0.539 112 N N -1.850 116.677 118.700 -0.288 0.000 2.878 112 N HA -0.183 4.557 4.740 -0.000 0.000 0.247 112 N C -0.368 175.215 175.510 0.122 0.000 1.021 112 N CA 1.512 54.591 53.050 0.050 0.000 0.873 112 N CB -0.675 37.857 38.487 0.075 0.000 1.128 112 N HN 0.313 nan 8.380 nan 0.000 0.571 113 W N 1.841 123.127 121.300 -0.023 0.000 2.187 113 W HA 0.087 4.747 4.660 -0.000 0.000 0.348 113 W C 0.943 177.360 176.519 -0.171 0.000 1.282 113 W CA 0.058 57.387 57.345 -0.027 0.000 1.271 113 W CB -0.044 29.494 29.460 0.130 0.000 1.170 113 W HN 0.028 nan 8.180 nan 0.000 0.583 114 D N 0.906 121.226 120.400 -0.134 0.000 2.390 114 D HA 0.172 4.812 4.640 -0.000 0.000 0.249 114 D C -0.309 175.662 176.300 -0.548 0.000 1.144 114 D CA 0.199 53.953 54.000 -0.410 0.000 0.880 114 D CB 1.077 41.511 40.800 -0.609 0.000 1.182 114 D HN -0.162 nan 8.370 nan 0.000 0.451 115 V N 3.598 123.203 119.914 -0.515 0.000 2.495 115 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 115 V C -0.504 175.252 176.094 -0.563 0.000 1.031 115 V CA -0.720 61.343 62.300 -0.395 0.000 0.871 115 V CB 0.763 32.493 31.823 -0.156 0.000 0.988 115 V HN 0.405 nan 8.190 nan 0.000 0.432 116 Y N 2.246 122.413 120.300 -0.222 0.000 2.621 116 Y HA 0.517 5.067 4.550 -0.000 0.000 0.334 116 Y C 0.713 176.452 175.900 -0.268 0.000 1.074 116 Y CA -1.396 56.496 58.100 -0.346 0.000 1.149 116 Y CB 1.246 39.401 38.460 -0.508 0.000 1.302 116 Y HN 0.491 nan 8.280 nan 0.000 0.501 117 K N -0.541 119.776 120.400 -0.138 0.000 3.257 117 K HA -0.135 4.185 4.320 -0.000 0.000 0.270 117 K C -1.182 175.242 176.600 -0.294 0.000 0.984 117 K CA 0.173 56.295 56.287 -0.275 0.000 0.739 117 K CB -2.372 30.081 32.500 -0.078 0.000 1.351 117 K HN 0.368 nan 8.250 nan 0.000 0.463 118 V N 1.771 121.553 119.914 -0.219 0.000 2.508 118 V HA 0.289 4.409 4.120 -0.000 0.000 0.281 118 V C 1.086 177.088 176.094 -0.154 0.000 1.041 118 V CA -0.103 62.120 62.300 -0.129 0.000 1.016 118 V CB 0.873 32.698 31.823 0.004 0.000 0.984 118 V HN 0.221 nan 8.190 nan 0.000 0.478 119 I N 5.043 125.507 120.570 -0.178 0.000 2.498 119 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 119 I C -1.149 174.780 176.117 -0.313 0.000 1.032 119 I CA -0.650 60.517 61.300 -0.222 0.000 1.073 119 I CB 1.968 39.784 38.000 -0.307 0.000 1.251 119 I HN 0.463 nan 8.210 nan 0.000 0.426 120 Y N 5.292 125.458 120.300 -0.224 0.000 2.328 120 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 120 Y C -0.568 175.152 175.900 -0.300 0.000 1.008 120 Y CA -0.354 57.687 58.100 -0.099 0.000 1.129 120 Y CB 1.055 39.564 38.460 0.080 0.000 1.185 120 Y HN 0.313 nan 8.280 nan 0.000 0.476 121 Y N 1.478 121.677 120.300 -0.167 0.000 2.487 121 Y HA 0.562 5.112 4.550 -0.000 0.000 0.337 121 Y C -0.140 175.640 175.900 -0.201 0.000 1.076 121 Y CA -1.604 56.310 58.100 -0.310 0.000 1.115 121 Y CB 1.794 39.761 38.460 -0.823 0.000 1.235 121 Y HN 0.335 nan 8.280 nan 0.000 0.468 122 K N 1.702 122.070 120.400 -0.053 0.000 2.578 122 K HA 0.239 4.559 4.320 -0.000 0.000 0.250 122 K C -1.327 175.197 176.600 -0.127 0.000 0.955 122 K CA -0.427 55.664 56.287 -0.326 0.000 0.825 122 K CB 0.816 32.958 32.500 -0.597 0.000 1.151 122 K HN 0.779 nan 8.250 nan 0.000 0.432 123 D N 3.282 123.647 120.400 -0.058 0.000 2.837 123 D HA -0.199 4.441 4.640 -0.000 0.000 0.230 123 D C 0.676 177.025 176.300 0.082 0.000 1.152 123 D CA 1.902 55.912 54.000 0.016 0.000 0.736 123 D CB -1.112 39.669 40.800 -0.030 0.000 1.084 123 D HN 1.109 nan 8.370 nan 0.000 0.429 124 G N -0.581 108.330 108.800 0.186 0.000 2.195 124 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 124 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 124 G C 0.050 175.079 174.900 0.215 0.000 0.984 124 G CA 0.412 45.639 45.100 0.211 0.000 0.633 124 G HN 0.477 nan 8.290 nan 0.000 0.525 125 E N 0.679 120.970 120.200 0.153 0.000 2.175 125 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 125 E C 0.407 177.053 176.600 0.075 0.000 0.969 125 E CA -0.132 56.336 56.400 0.114 0.000 0.796 125 E CB 1.535 31.255 29.700 0.032 0.000 1.104 125 E HN 0.582 nan 8.360 nan 0.000 0.395 126 A N 4.316 127.132 122.820 -0.008 0.000 2.438 126 A HA 0.100 4.420 4.320 -0.000 0.000 0.280 126 A C 0.764 178.229 177.584 -0.198 0.000 1.160 126 A CA 0.028 51.874 52.037 -0.319 0.000 0.821 126 A CB -0.081 18.725 19.000 -0.324 0.000 1.101 126 A HN 0.757 nan 8.150 nan 0.000 0.515 127 L N 1.339 122.455 121.223 -0.178 0.000 2.084 127 L HA 0.124 4.464 4.340 -0.000 0.000 0.202 127 L C 0.946 177.723 176.870 -0.155 0.000 1.074 127 L CA 1.137 55.919 54.840 -0.096 0.000 0.757 127 L CB -0.119 41.943 42.059 0.004 0.000 0.918 127 L HN 0.632 nan 8.230 nan 0.000 0.444 128 K N -1.491 118.791 120.400 -0.196 0.000 2.502 128 K HA 0.378 4.697 4.320 -0.000 0.000 0.257 128 K C -1.786 174.566 176.600 -0.414 0.000 0.938 128 K CA -0.588 55.436 56.287 -0.438 0.000 0.819 128 K CB 2.767 34.860 32.500 -0.679 0.000 1.333 128 K HN -0.174 nan 8.250 nan 0.000 0.434 129 Y N 1.690 121.540 120.300 -0.751 0.000 2.406 129 Y HA 0.540 5.090 4.550 -0.000 0.000 0.340 129 Y C -1.777 173.802 175.900 -0.536 0.000 0.975 129 Y CA -0.534 57.300 58.100 -0.443 0.000 1.056 129 Y CB 1.361 39.655 38.460 -0.276 0.000 1.210 129 Y HN 0.516 nan 8.280 nan 0.000 0.448 130 W N 7.188 128.360 121.300 -0.213 0.000 3.042 130 W HA 0.109 4.769 4.660 -0.000 0.000 0.337 130 W C -0.251 176.173 176.519 -0.159 0.000 1.086 130 W CA -1.364 55.948 57.345 -0.056 0.000 1.236 130 W CB 1.168 30.625 29.460 -0.005 0.000 1.381 130 W HN 0.800 nan 8.180 nan 0.000 0.472 131 Y N 1.933 122.345 120.300 0.186 0.000 2.224 131 Y HA -0.149 4.401 4.550 -0.000 0.000 0.289 131 Y C 0.923 176.964 175.900 0.236 0.000 1.146 131 Y CA 2.095 60.278 58.100 0.139 0.000 1.182 131 Y CB 0.413 38.977 38.460 0.174 0.000 0.983 131 Y HN 0.107 nan 8.280 nan 0.000 0.524 132 E N 1.040 121.361 120.200 0.201 0.000 2.248 132 E HA 0.098 4.448 4.350 -0.000 0.000 0.272 132 E C -0.649 175.996 176.600 0.074 0.000 1.008 132 E CA -0.800 55.673 56.400 0.121 0.000 0.856 132 E CB 0.740 30.558 29.700 0.197 0.000 1.120 132 E HN 0.228 nan 8.360 nan 0.000 0.397 133 N N 1.515 120.188 118.700 -0.046 0.000 2.381 133 N HA -0.052 4.688 4.740 -0.000 0.000 0.241 133 N C -0.971 174.537 175.510 -0.004 0.000 1.279 133 N CA 0.614 53.649 53.050 -0.025 0.000 0.896 133 N CB 0.403 38.835 38.487 -0.092 0.000 1.118 133 N HN 0.392 nan 8.380 nan 0.000 0.438 134 H N 1.407 120.387 119.070 -0.151 0.000 3.155 134 H HA 0.178 4.734 4.556 -0.000 0.000 0.328 134 H C -0.965 174.198 175.328 -0.275 0.000 1.059 134 H CA -0.632 55.159 56.048 -0.429 0.000 1.378 134 H CB 0.528 29.573 29.762 -1.196 0.000 1.998 134 H HN 0.613 nan 8.280 nan 0.000 0.480 135 N N 2.783 121.383 118.700 -0.166 0.000 2.453 135 N HA 0.188 4.928 4.740 -0.000 0.000 0.253 135 N C 0.075 175.520 175.510 -0.108 0.000 1.252 135 N CA -0.051 52.976 53.050 -0.038 0.000 0.917 135 N CB 1.173 39.651 38.487 -0.016 0.000 1.117 135 N HN 0.452 nan 8.380 nan 0.000 0.442 136 I N 0.126 120.566 120.570 -0.217 0.000 2.377 136 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 136 I C -0.709 175.385 176.117 -0.039 0.000 0.987 136 I CA -0.376 60.797 61.300 -0.212 0.000 1.185 136 I CB 0.900 38.537 38.000 -0.606 0.000 1.341 136 I HN 0.341 nan 8.210 nan 0.000 0.455 137 S N 8.011 123.735 115.700 0.039 0.000 2.659 137 S HA 0.550 5.020 4.470 -0.000 0.000 0.312 137 S C -0.598 173.956 174.600 -0.076 0.000 1.114 137 S CA -0.678 57.544 58.200 0.037 0.000 1.063 137 S CB 0.749 64.090 63.200 0.234 0.000 0.996 137 S HN 0.542 nan 8.310 nan 0.000 0.478 138 I N 5.663 126.106 120.570 -0.211 0.000 2.276 138 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 138 I C 1.905 177.884 176.117 -0.230 0.000 1.109 138 I CA -0.407 60.792 61.300 -0.168 0.000 1.229 138 I CB 0.880 38.793 38.000 -0.146 0.000 1.452 138 I HN 0.841 nan 8.210 nan 0.000 0.497 139 T N 1.882 116.355 114.554 -0.135 0.000 2.665 139 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 139 T C 1.021 175.664 174.700 -0.095 0.000 1.035 139 T CA 1.230 63.266 62.100 -0.106 0.000 1.151 139 T CB -0.140 68.712 68.868 -0.027 0.000 0.862 139 T HN 0.436 nan 8.240 nan 0.000 0.438 140 N N 1.636 120.297 118.700 -0.066 0.000 2.626 140 N HA 0.549 5.289 4.740 -0.000 0.000 0.249 140 N C -0.874 174.610 175.510 -0.044 0.000 1.021 140 N CA -0.320 52.702 53.050 -0.046 0.000 0.886 140 N CB 1.145 39.618 38.487 -0.022 0.000 1.149 140 N HN 0.608 nan 8.380 nan 0.000 0.517 141 A N 2.476 125.262 122.820 -0.056 0.000 2.520 141 A HA 0.397 4.717 4.320 -0.000 0.000 0.245 141 A C 0.193 177.772 177.584 -0.009 0.000 1.072 141 A CA 0.377 52.392 52.037 -0.037 0.000 0.761 141 A CB -0.071 18.901 19.000 -0.046 0.000 1.004 141 A HN 0.576 nan 8.150 nan 0.000 0.499 142 T N 1.871 116.430 114.554 0.008 0.000 2.908 142 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 142 T C 1.282 176.000 174.700 0.030 0.000 1.034 142 T CA -0.042 62.068 62.100 0.017 0.000 1.010 142 T CB 1.701 70.581 68.868 0.019 0.000 1.068 142 T HN 0.730 nan 8.240 nan 0.000 0.481 143 V N 1.684 121.615 119.914 0.028 0.000 2.568 143 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 143 V C 2.018 178.137 176.094 0.041 0.000 1.072 143 V CA 2.025 64.345 62.300 0.034 0.000 1.084 143 V CB -0.579 31.261 31.823 0.027 0.000 0.676 143 V HN 0.895 nan 8.190 nan 0.000 0.469 144 E N -0.615 119.606 120.200 0.036 0.000 2.153 144 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 144 E C 1.630 178.263 176.600 0.055 0.000 0.988 144 E CA 1.255 57.676 56.400 0.036 0.000 0.811 144 E CB -0.189 29.527 29.700 0.027 0.000 0.746 144 E HN 0.628 nan 8.360 nan 0.000 0.466 145 D N 0.872 121.318 120.400 0.077 0.000 2.392 145 D HA -0.003 4.637 4.640 -0.000 0.000 0.228 145 D C 0.237 176.664 176.300 0.213 0.000 1.003 145 D CA 0.414 54.500 54.000 0.144 0.000 0.917 145 D CB 0.074 40.947 40.800 0.121 0.000 0.890 145 D HN -0.033 nan 8.370 nan 0.000 0.532 146 S N -0.493 115.290 115.700 0.138 0.000 2.600 146 S HA 0.558 5.028 4.470 -0.000 0.000 0.265 146 S C 0.780 175.450 174.600 0.117 0.000 1.325 146 S CA 0.026 58.317 58.200 0.152 0.000 1.002 146 S CB 1.693 64.949 63.200 0.093 0.000 0.921 146 S HN 0.428 nan 8.310 nan 0.000 0.554 147 G N 0.302 109.179 108.800 0.128 0.000 2.361 147 G HA2 0.260 4.220 3.960 -0.000 0.000 0.331 147 G HA3 0.260 4.220 3.960 -0.000 0.000 0.331 147 G C -0.610 174.340 174.900 0.084 0.000 1.324 147 G CA -0.402 44.713 45.100 0.025 0.000 0.984 147 G HN 0.939 nan 8.290 nan 0.000 0.586 148 T N -0.788 113.784 114.554 0.032 0.000 2.733 148 T HA 0.699 5.049 4.350 -0.000 0.000 0.294 148 T C -0.561 174.226 174.700 0.145 0.000 0.956 148 T CA -0.334 61.853 62.100 0.145 0.000 0.987 148 T CB 0.452 69.395 68.868 0.126 0.000 0.920 148 T HN 0.583 nan 8.240 nan 0.000 0.470 149 Y N 3.341 123.764 120.300 0.205 0.000 2.453 149 Y HA 0.662 5.212 4.550 -0.000 0.000 0.326 149 Y C -0.008 176.096 175.900 0.341 0.000 1.186 149 Y CA -0.709 57.534 58.100 0.239 0.000 1.200 149 Y CB 1.481 40.055 38.460 0.190 0.000 1.247 149 Y HN 0.882 nan 8.280 nan 0.000 0.482 150 Y N -1.269 119.242 120.300 0.352 0.000 2.741 150 Y HA 0.630 5.180 4.550 -0.000 0.000 0.339 150 Y C -1.358 174.715 175.900 0.288 0.000 1.226 150 Y CA -2.149 56.086 58.100 0.225 0.000 1.072 150 Y CB 0.524 39.048 38.460 0.106 0.000 1.331 150 Y HN 0.838 nan 8.280 nan 0.000 0.453 151 c N 0.230 118.958 118.600 0.213 0.000 3.080 151 c HA 1.027 5.597 4.570 -0.000 0.000 0.307 151 c C -0.463 173.744 174.090 0.195 0.000 1.311 151 c CA -0.044 56.316 56.329 0.051 0.000 1.533 151 c CB 1.418 43.725 42.510 -0.339 0.000 1.970 151 c HN 1.353 nan 8.230 nan 0.000 0.467 152 T N -0.851 113.812 114.554 0.181 0.000 2.896 152 T HA 0.960 5.310 4.350 -0.000 0.000 0.297 152 T C -0.171 174.573 174.700 0.073 0.000 1.108 152 T CA 0.247 62.463 62.100 0.193 0.000 1.004 152 T CB 1.554 70.596 68.868 0.290 0.000 1.159 152 T HN 2.411 nan 8.240 nan 0.000 0.499 153 G N 0.578 109.424 108.800 0.077 0.000 2.489 153 G HA2 0.605 4.565 3.960 -0.000 0.000 0.305 153 G HA3 0.605 4.565 3.960 -0.000 0.000 0.305 153 G C -2.150 172.771 174.900 0.035 0.000 1.311 153 G CA -1.103 44.010 45.100 0.020 0.000 0.813 153 G HN 0.781 nan 8.290 nan 0.000 0.480 154 K N -0.402 120.000 120.400 0.004 0.000 2.378 154 K HA 0.683 5.003 4.320 -0.000 0.000 0.252 154 K C -1.344 175.247 176.600 -0.016 0.000 0.931 154 K CA -0.755 55.528 56.287 -0.008 0.000 0.794 154 K CB 2.962 35.452 32.500 -0.017 0.000 1.181 154 K HN 0.273 nan 8.250 nan 0.000 0.425 155 V N 2.297 122.230 119.914 0.032 0.000 2.531 155 V HA 0.252 4.372 4.120 -0.000 0.000 0.301 155 V C -0.736 175.305 176.094 -0.087 0.000 1.034 155 V CA -0.781 61.459 62.300 -0.099 0.000 0.865 155 V CB 0.975 32.848 31.823 0.083 0.000 0.995 155 V HN 0.965 nan 8.190 nan 0.000 0.424 156 W N 5.336 126.613 121.300 -0.038 0.000 5.770 156 W HA -0.257 4.403 4.660 -0.000 0.000 0.389 156 W C 1.220 177.698 176.519 -0.070 0.000 1.469 156 W CA 0.736 58.030 57.345 -0.084 0.000 0.975 156 W CB -1.385 27.981 29.460 -0.157 0.000 2.622 156 W HN 0.902 nan 8.180 nan 0.000 1.500 157 Q N -3.821 116.018 119.800 0.066 0.000 2.416 157 Q HA -0.229 4.111 4.340 -0.000 0.000 0.235 157 Q C -0.024 175.940 176.000 -0.061 0.000 0.773 157 Q CA 1.599 57.415 55.803 0.022 0.000 1.286 157 Q CB -2.006 26.762 28.738 0.050 0.000 1.556 157 Q HN 0.628 nan 8.270 nan 0.000 0.650 158 L N 1.343 122.481 121.223 -0.141 0.000 2.334 158 L HA 0.456 4.796 4.340 -0.000 0.000 0.276 158 L C 0.453 176.939 176.870 -0.640 0.000 1.014 158 L CA -0.845 53.762 54.840 -0.388 0.000 0.815 158 L CB 1.401 43.175 42.059 -0.476 0.000 1.268 158 L HN -0.108 nan 8.230 nan 0.000 0.428 159 D N 1.468 121.484 120.400 -0.641 0.000 2.304 159 D HA 0.389 5.029 4.640 -0.000 0.000 0.247 159 D C -1.148 174.654 176.300 -0.830 0.000 1.089 159 D CA 0.427 54.126 54.000 -0.503 0.000 0.910 159 D CB 1.434 42.087 40.800 -0.246 0.000 1.199 159 D HN 0.256 nan 8.370 nan 0.000 0.426 160 Y N -0.329 119.954 120.300 -0.029 0.000 2.581 160 Y HA 0.229 4.779 4.550 -0.000 0.000 0.337 160 Y C 0.011 175.955 175.900 0.074 0.000 1.108 160 Y CA -0.969 57.140 58.100 0.014 0.000 1.033 160 Y CB 2.115 40.584 38.460 0.014 0.000 1.318 160 Y HN 0.232 nan 8.280 nan 0.000 0.459 161 E N 1.115 121.476 120.200 0.268 0.000 2.277 161 E HA 0.628 4.978 4.350 -0.000 0.000 0.266 161 E C -1.139 175.585 176.600 0.207 0.000 0.901 161 E CA -0.775 55.751 56.400 0.209 0.000 0.782 161 E CB 1.653 31.428 29.700 0.124 0.000 1.228 161 E HN 0.603 nan 8.360 nan 0.000 0.424 162 S N 2.674 118.497 115.700 0.207 0.000 2.651 162 S HA 0.352 4.822 4.470 -0.000 0.000 0.291 162 S C -0.034 174.633 174.600 0.110 0.000 1.141 162 S CA -0.962 57.332 58.200 0.157 0.000 1.027 162 S CB 1.409 64.687 63.200 0.130 0.000 1.043 162 S HN 0.473 nan 8.310 nan 0.000 0.530 163 E N 2.539 122.783 120.200 0.074 0.000 2.413 163 E HA 0.233 4.583 4.350 -0.000 0.000 0.263 163 E C -2.009 174.632 176.600 0.068 0.000 1.015 163 E CA -1.437 54.998 56.400 0.059 0.000 0.916 163 E CB 0.128 29.892 29.700 0.106 0.000 0.947 163 E HN 0.549 nan 8.360 nan 0.000 0.440 164 P HA 0.175 nan 4.420 nan 0.000 0.274 164 P C -0.652 176.732 177.300 0.140 0.000 1.237 164 P CA -0.449 62.719 63.100 0.115 0.000 0.793 164 P CB 0.773 32.486 31.700 0.022 0.000 0.977 165 L N 2.170 123.510 121.223 0.196 0.000 2.438 165 L HA 0.453 4.793 4.340 -0.000 0.000 0.270 165 L C -0.938 176.062 176.870 0.216 0.000 0.972 165 L CA -0.612 54.334 54.840 0.178 0.000 0.831 165 L CB 1.366 43.514 42.059 0.149 0.000 1.273 165 L HN 0.123 nan 8.230 nan 0.000 0.405 166 N N 5.680 124.483 118.700 0.171 0.000 2.458 166 N HA 0.478 5.218 4.740 -0.000 0.000 0.270 166 N C -0.935 174.681 175.510 0.176 0.000 1.102 166 N CA 0.213 53.365 53.050 0.170 0.000 0.967 166 N CB 1.095 39.653 38.487 0.118 0.000 1.078 166 N HN 0.552 nan 8.380 nan 0.000 0.471 167 I N 1.501 122.207 120.570 0.226 0.000 2.436 167 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 167 I C -0.324 175.895 176.117 0.170 0.000 1.010 167 I CA -0.473 60.939 61.300 0.187 0.000 1.098 167 I CB 1.827 39.933 38.000 0.175 0.000 1.266 167 I HN 0.221 nan 8.210 nan 0.000 0.434 168 T N 5.470 120.093 114.554 0.116 0.000 2.824 168 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 168 T C -0.396 174.349 174.700 0.074 0.000 0.993 168 T CA -0.493 61.663 62.100 0.094 0.000 0.967 168 T CB 2.073 70.987 68.868 0.076 0.000 0.960 168 T HN 0.153 nan 8.240 nan 0.000 0.441 169 V N 5.547 125.502 119.914 0.068 0.000 2.313 169 V HA 0.446 4.566 4.120 -0.000 0.000 0.278 169 V C 0.465 176.583 176.094 0.041 0.000 1.017 169 V CA -0.822 61.507 62.300 0.049 0.000 0.823 169 V CB 0.137 31.988 31.823 0.047 0.000 1.010 169 V HN 0.805 nan 8.190 nan 0.000 0.443 170 I N 1.642 122.233 120.570 0.035 0.000 3.674 170 I HA 0.639 4.808 4.170 -0.000 0.000 0.287 170 I C 0.307 176.438 176.117 0.024 0.000 1.270 170 I CA -0.952 60.367 61.300 0.030 0.000 0.949 170 I CB 0.905 38.923 38.000 0.032 0.000 1.474 170 I HN 0.473 nan 8.210 nan 0.000 0.636 171 K N 0.000 120.413 120.400 0.021 0.000 2.780 171 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 171 K CA 0.000 56.297 56.287 0.017 0.000 0.838 171 K CB 0.000 32.509 32.500 0.016 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543