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 3gpo_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHAPSYRVKR XDIAKNDEEC VVNAANPRGL PGDGVCKAVY KKWPESFKNS DATA SEQUENCE ATPVGTAKTV XCGTYPVIHA VGPNFSNYSE SEGDRELAAA YREVAKEVTR DATA SEQUENCE LGVNSVAIPL LSTGVYSGGK DRLTQSLNHL FTAXDSTDAD VVIYCRDKEW DATA SEQUENCE EKKISEAIQX RT 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.355 175.328 0.045 0.000 0.993 -1 H CA 0.000 56.069 56.048 0.035 0.000 1.023 -1 H CB 0.000 29.792 29.762 0.050 0.000 1.292 0 H N 2.092 121.131 119.070 -0.052 0.000 3.125 0 H HA 0.310 4.867 4.556 0.001 0.000 0.310 0 H C -0.436 174.816 175.328 -0.127 0.000 0.980 0 H CA 0.532 56.564 56.048 -0.026 0.000 1.422 0 H CB 0.317 30.131 29.762 0.086 0.000 1.432 0 H HN 0.724 nan 8.280 nan 0.000 0.577 1 A N 7.655 130.097 122.820 -0.630 0.000 2.395 1 A HA 0.282 4.602 4.320 0.000 0.000 0.286 1 A C -2.192 174.936 177.584 -0.760 0.000 1.193 1 A CA -1.422 50.292 52.037 -0.538 0.000 0.852 1 A CB -0.188 18.642 19.000 -0.283 0.000 1.118 1 A HN 0.616 nan 8.150 nan 0.000 0.524 2 P HA 0.181 nan 4.420 nan 0.000 0.265 2 P C -0.037 177.118 177.300 -0.242 0.000 1.193 2 P CA 0.283 63.213 63.100 -0.283 0.000 0.765 2 P CB 0.920 32.509 31.700 -0.186 0.000 0.823 3 S N 1.696 117.282 115.700 -0.191 0.000 2.632 3 S HA 0.645 5.116 4.470 0.000 0.000 0.289 3 S C -1.469 173.014 174.600 -0.195 0.000 1.115 3 S CA -0.766 57.351 58.200 -0.139 0.000 0.889 3 S CB 1.043 64.213 63.200 -0.049 0.000 1.116 3 S HN 0.279 nan 8.310 nan 0.000 0.486 4 Y N -0.128 120.182 120.300 0.016 0.000 2.364 4 Y HA 0.750 5.300 4.550 0.000 0.000 0.340 4 Y C 0.291 176.216 175.900 0.042 0.000 0.975 4 Y CA -0.734 57.400 58.100 0.058 0.000 1.089 4 Y CB 2.005 40.524 38.460 0.099 0.000 1.192 4 Y HN 0.621 nan 8.280 nan 0.000 0.454 5 R N 1.065 121.691 120.500 0.209 0.000 2.837 5 R HA 0.730 5.070 4.340 0.000 0.000 0.271 5 R C -1.746 174.588 176.300 0.058 0.000 0.993 5 R CA -0.998 55.161 56.100 0.099 0.000 0.931 5 R CB 2.316 32.640 30.300 0.040 0.000 1.206 5 R HN 0.435 nan 8.270 nan 0.000 0.474 6 V N 1.561 121.478 119.914 0.005 0.000 2.680 6 V HA 0.628 4.748 4.120 0.000 0.000 0.309 6 V C -1.311 174.708 176.094 -0.124 0.000 1.052 6 V CA -0.562 61.708 62.300 -0.051 0.000 0.908 6 V CB 1.684 33.510 31.823 0.006 0.000 1.001 6 V HN 0.586 nan 8.190 nan 0.000 0.431 7 K N 5.587 125.832 120.400 -0.259 0.000 2.443 7 K HA 0.535 4.856 4.320 0.000 0.000 0.252 7 K C -0.714 175.831 176.600 -0.091 0.000 0.933 7 K CA -0.771 55.378 56.287 -0.229 0.000 0.792 7 K CB 3.048 35.304 32.500 -0.407 0.000 1.185 7 K HN 0.759 nan 8.250 nan 0.000 0.425 11 I N 2.931 123.447 120.570 -0.091 0.000 2.399 11 I HA -0.239 3.931 4.170 0.000 0.000 0.254 11 I C 1.882 177.900 176.117 -0.164 0.000 1.146 11 I CA 1.882 62.938 61.300 -0.408 0.000 1.412 11 I CB 0.211 38.069 38.000 -0.236 0.000 1.076 11 I HN 0.524 nan 8.210 nan 0.000 0.432 12 A N 0.123 122.947 122.820 0.007 0.000 2.070 12 A HA -0.148 4.172 4.320 0.000 0.000 0.220 12 A C 1.856 179.430 177.584 -0.018 0.000 1.159 12 A CA 1.134 53.210 52.037 0.066 0.000 0.656 12 A CB -0.239 18.711 19.000 -0.083 0.000 0.800 12 A HN 0.311 nan 8.150 nan 0.000 0.453 13 K N 1.108 121.489 120.400 -0.032 0.000 2.469 13 K HA 0.039 4.359 4.320 0.000 0.000 0.201 13 K C 0.004 176.633 176.600 0.050 0.000 1.028 13 K CA 0.025 56.308 56.287 -0.007 0.000 1.170 13 K CB -0.785 31.720 32.500 0.007 0.000 0.874 13 K HN 0.824 nan 8.250 nan 0.000 0.507 14 N N 0.560 119.272 118.700 0.020 0.000 2.307 14 N HA -0.076 4.664 4.740 0.000 0.000 0.230 14 N C -0.359 175.260 175.510 0.182 0.000 1.297 14 N CA 0.231 53.329 53.050 0.080 0.000 0.884 14 N CB 0.436 38.884 38.487 -0.065 0.000 1.115 14 N HN -0.139 nan 8.380 nan 0.000 0.436 15 D N -1.622 118.916 120.400 0.229 0.000 2.479 15 D HA 0.168 4.808 4.640 0.000 0.000 0.218 15 D C -0.624 175.784 176.300 0.179 0.000 1.177 15 D CA -0.085 54.022 54.000 0.179 0.000 0.830 15 D CB 0.228 41.119 40.800 0.151 0.000 1.014 15 D HN 0.522 nan 8.370 nan 0.000 0.503 16 E N 0.252 120.578 120.200 0.210 0.000 2.254 16 E HA 0.273 4.623 4.350 0.000 0.000 0.261 16 E C 0.817 177.518 176.600 0.167 0.000 1.051 16 E CA -0.390 56.107 56.400 0.162 0.000 0.902 16 E CB 0.817 30.605 29.700 0.148 0.000 1.168 16 E HN -0.022 nan 8.360 nan 0.000 0.423 17 E N -0.341 119.893 120.200 0.057 0.000 2.478 17 E HA -0.007 4.343 4.350 0.000 0.000 0.198 17 E C 0.139 176.550 176.600 -0.316 0.000 1.046 17 E CA 0.440 56.830 56.400 -0.017 0.000 0.870 17 E CB -0.271 29.403 29.700 -0.043 0.000 0.818 17 E HN 0.498 nan 8.360 nan 0.000 0.527 18 C N -3.655 115.427 119.300 -0.364 0.000 3.306 18 C HA 0.704 5.164 4.460 0.000 0.000 0.335 18 C C -0.865 173.897 174.990 -0.381 0.000 1.382 18 C CA -1.154 57.416 59.018 -0.746 0.000 1.254 18 C CB 1.203 28.611 27.740 -0.552 0.000 1.555 18 C HN -0.052 nan 8.230 nan 0.000 0.463 19 V N 1.595 121.234 119.914 -0.460 0.000 2.735 19 V HA 0.841 4.961 4.120 0.000 0.000 0.310 19 V C -0.405 175.522 176.094 -0.279 0.000 1.061 19 V CA -0.187 61.953 62.300 -0.268 0.000 0.913 19 V CB 2.173 33.817 31.823 -0.298 0.000 1.005 19 V HN 1.774 nan 8.190 nan 0.000 0.428 20 V N 3.480 123.300 119.914 -0.157 0.000 2.370 20 V HA 0.645 4.765 4.120 0.000 0.000 0.279 20 V C -0.220 175.801 176.094 -0.121 0.000 1.029 20 V CA -0.675 61.539 62.300 -0.144 0.000 0.870 20 V CB 1.302 33.095 31.823 -0.050 0.000 0.984 20 V HN 0.877 nan 8.190 nan 0.000 0.451 21 N N 4.080 122.670 118.700 -0.184 0.000 2.479 21 N HA 0.562 5.303 4.740 0.000 0.000 0.285 21 N C 0.054 175.544 175.510 -0.034 0.000 1.075 21 N CA 0.044 53.042 53.050 -0.087 0.000 0.967 21 N CB 1.814 40.217 38.487 -0.140 0.000 1.137 21 N HN 1.101 nan 8.380 nan 0.000 0.472 22 A N 2.616 125.437 122.820 0.001 0.000 2.671 22 A HA 0.589 4.909 4.320 0.000 0.000 0.306 22 A C 0.320 177.891 177.584 -0.022 0.000 1.473 22 A CA -0.418 51.603 52.037 -0.027 0.000 1.155 22 A CB -1.067 17.913 19.000 -0.033 0.000 1.123 22 A HN 0.791 nan 8.150 nan 0.000 0.545 23 A N 3.085 125.916 122.820 0.018 0.000 2.242 23 A HA 0.655 4.975 4.320 0.000 0.000 0.304 23 A C 0.326 177.946 177.584 0.061 0.000 1.100 23 A CA -0.418 51.671 52.037 0.086 0.000 0.860 23 A CB 0.314 19.403 19.000 0.148 0.000 1.168 23 A HN 0.985 nan 8.150 nan 0.000 0.503 24 N N -0.713 118.053 118.700 0.110 0.000 2.459 24 N HA 0.559 5.299 4.740 0.000 0.000 0.288 24 N C -2.434 173.157 175.510 0.135 0.000 1.186 24 N CA -1.708 51.448 53.050 0.177 0.000 0.917 24 N CB 0.936 39.529 38.487 0.177 0.000 1.219 24 N HN 0.188 nan 8.380 nan 0.000 0.525 25 P HA -0.035 nan 4.420 nan 0.000 0.237 25 P C 0.115 177.444 177.300 0.048 0.000 1.178 25 P CA 0.930 64.075 63.100 0.075 0.000 0.766 25 P CB 0.224 31.965 31.700 0.068 0.000 0.876 26 R N -1.058 119.477 120.500 0.059 0.000 2.362 26 R HA 0.318 4.658 4.340 0.000 0.000 0.227 26 R C 1.074 177.402 176.300 0.046 0.000 0.905 26 R CA 0.476 56.601 56.100 0.042 0.000 1.067 26 R CB -0.178 30.146 30.300 0.041 0.000 1.078 26 R HN 0.078 nan 8.270 nan 0.000 0.516 27 G N 2.061 110.895 108.800 0.056 0.000 2.273 27 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 27 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 27 G C -0.074 174.966 174.900 0.233 0.000 1.047 27 G CA 0.080 45.242 45.100 0.102 0.000 0.869 27 G HN 0.159 nan 8.290 nan 0.000 0.502 28 L N 0.811 122.121 121.223 0.145 0.000 2.343 28 L HA 0.519 4.859 4.340 0.000 0.000 0.275 28 L C -1.335 175.484 176.870 -0.086 0.000 1.056 28 L CA -2.474 52.372 54.840 0.010 0.000 0.804 28 L CB 1.201 43.249 42.059 -0.018 0.000 1.203 28 L HN -0.054 nan 8.230 nan 0.000 0.440 29 P HA 0.205 nan 4.420 nan 0.000 0.270 29 P C -0.380 176.756 177.300 -0.274 0.000 1.223 29 P CA -0.045 62.677 63.100 -0.630 0.000 0.785 29 P CB 1.058 32.018 31.700 -1.234 0.000 0.923 30 G N 0.413 109.111 108.800 -0.169 0.000 2.846 30 G HA2 0.332 4.292 3.960 0.000 0.000 0.299 30 G HA3 0.332 4.292 3.960 0.000 0.000 0.299 30 G C -1.280 173.582 174.900 -0.064 0.000 1.242 30 G CA -0.406 44.641 45.100 -0.090 0.000 0.800 30 G HN 0.371 nan 8.290 nan 0.000 0.538 31 D N -0.714 119.660 120.400 -0.045 0.000 2.539 31 D HA 0.557 5.197 4.640 0.000 0.000 0.276 31 D C 1.266 177.554 176.300 -0.020 0.000 1.206 31 D CA 0.946 54.927 54.000 -0.031 0.000 1.081 31 D CB 0.840 41.623 40.800 -0.029 0.000 1.142 31 D HN 1.052 nan 8.370 nan 0.000 0.595 32 G N -0.655 108.136 108.800 -0.016 0.000 2.596 32 G HA2 -0.330 3.630 3.960 0.000 0.000 0.295 32 G HA3 -0.330 3.630 3.960 0.000 0.000 0.295 32 G C 1.230 176.141 174.900 0.019 0.000 1.240 32 G CA 0.406 45.499 45.100 -0.011 0.000 0.985 32 G HN 0.389 nan 8.290 nan 0.000 0.555 33 V N 0.310 120.240 119.914 0.027 0.000 2.287 33 V HA -0.272 3.848 4.120 0.000 0.000 0.248 33 V C 3.157 179.323 176.094 0.120 0.000 1.053 33 V CA 3.020 65.359 62.300 0.065 0.000 1.027 33 V CB -1.039 30.819 31.823 0.058 0.000 0.646 33 V HN 1.087 nan 8.190 nan 0.000 0.447 34 C N -0.074 119.299 119.300 0.122 0.000 2.422 34 C HA -0.178 4.283 4.460 0.000 0.000 0.279 34 C C 2.834 177.954 174.990 0.216 0.000 1.305 34 C CA 1.669 60.826 59.018 0.233 0.000 1.757 34 C CB -1.086 26.770 27.740 0.192 0.000 1.962 34 C HN 0.623 nan 8.230 nan 0.000 0.499 35 K N 0.466 120.928 120.400 0.104 0.000 2.009 35 K HA -0.138 4.182 4.320 0.000 0.000 0.210 35 K C 2.193 178.864 176.600 0.119 0.000 1.049 35 K CA 1.825 58.157 56.287 0.074 0.000 0.929 35 K CB -0.380 32.135 32.500 0.025 0.000 0.714 35 K HN 0.519 nan 8.250 nan 0.000 0.440 36 A N 0.454 123.340 122.820 0.110 0.000 1.930 36 A HA -0.071 4.249 4.320 0.000 0.000 0.217 36 A C 2.210 179.881 177.584 0.146 0.000 1.175 36 A CA 1.393 53.481 52.037 0.086 0.000 0.627 36 A CB -0.452 18.586 19.000 0.062 0.000 0.815 36 A HN 0.186 nan 8.150 nan 0.000 0.443 37 V N -1.585 118.510 119.914 0.303 0.000 2.358 37 V HA -0.251 3.869 4.120 0.000 0.000 0.246 37 V C 2.331 178.784 176.094 0.598 0.000 1.047 37 V CA 1.976 64.603 62.300 0.545 0.000 1.035 37 V CB -0.969 31.178 31.823 0.539 0.000 0.658 37 V HN 0.702 nan 8.190 nan 0.000 0.452 38 Y N 1.055 121.562 120.300 0.345 0.000 2.293 38 Y HA -0.196 4.355 4.550 0.001 0.000 0.291 38 Y C 2.585 178.496 175.900 0.019 0.000 1.137 38 Y CA 2.037 60.183 58.100 0.076 0.000 1.202 38 Y CB -0.101 38.147 38.460 -0.354 0.000 0.990 38 Y HN 0.139 nan 8.280 nan 0.000 0.537 39 K N 0.214 120.651 120.400 0.061 0.000 2.097 39 K HA -0.230 4.091 4.320 0.000 0.000 0.206 39 K C 2.152 178.623 176.600 -0.215 0.000 1.049 39 K CA 1.748 57.994 56.287 -0.068 0.000 0.933 39 K CB -0.061 32.416 32.500 -0.038 0.000 0.717 39 K HN 0.273 nan 8.250 nan 0.000 0.442 40 K N -1.088 119.132 120.400 -0.300 0.000 2.141 40 K HA -0.011 4.309 4.320 0.000 0.000 0.202 40 K C 0.073 176.331 176.600 -0.570 0.000 1.045 40 K CA 0.410 56.307 56.287 -0.650 0.000 0.971 40 K CB 0.392 32.098 32.500 -1.323 0.000 0.795 40 K HN 0.115 nan 8.250 nan 0.000 0.459 41 W N 2.280 123.577 121.300 -0.005 0.000 1.817 41 W HA 0.268 4.927 4.660 -0.001 0.000 0.289 41 W C -2.263 174.309 176.519 0.088 0.000 0.841 41 W CA -1.757 55.609 57.345 0.035 0.000 2.216 41 W CB 0.912 30.422 29.460 0.085 0.000 2.396 41 W HN 0.091 nan 8.180 nan 0.000 0.421 42 P HA -0.185 nan 4.420 nan 0.000 0.220 42 P C 0.905 178.318 177.300 0.188 0.000 1.148 42 P CA 1.759 64.732 63.100 -0.212 0.000 0.803 42 P CB 0.387 31.650 31.700 -0.728 0.000 0.782 43 E N 0.870 121.169 120.200 0.166 0.000 2.268 43 E HA -0.125 4.226 4.350 0.000 0.000 0.195 43 E C 2.064 178.795 176.600 0.217 0.000 0.995 43 E CA 1.335 57.837 56.400 0.171 0.000 0.836 43 E CB -1.422 28.351 29.700 0.122 0.000 0.763 43 E HN 0.370 nan 8.360 nan 0.000 0.491 44 S N 0.027 115.895 115.700 0.282 0.000 2.469 44 S HA -0.117 4.353 4.470 0.000 0.000 0.238 44 S C 1.393 176.061 174.600 0.112 0.000 0.998 44 S CA 0.450 58.770 58.200 0.200 0.000 0.957 44 S CB -0.590 62.699 63.200 0.148 0.000 0.764 44 S HN 0.272 nan 8.310 nan 0.000 0.514 45 F N 1.507 121.555 119.950 0.163 0.000 2.797 45 F HA 0.360 4.886 4.527 -0.001 0.000 0.302 45 F C 1.277 177.083 175.800 0.010 0.000 1.130 45 F CA -0.174 57.859 58.000 0.054 0.000 1.387 45 F CB 0.049 39.166 39.000 0.195 0.000 1.107 45 F HN 0.091 nan 8.300 nan 0.000 0.577 46 K N 1.944 122.438 120.400 0.156 0.000 2.382 46 K HA -0.064 4.256 4.320 0.000 0.000 0.286 46 K C 0.144 176.762 176.600 0.031 0.000 1.062 46 K CA 0.188 56.531 56.287 0.093 0.000 1.000 46 K CB -0.123 32.426 32.500 0.083 0.000 0.954 46 K HN 0.153 nan 8.250 nan 0.000 0.470 47 N N 2.150 120.863 118.700 0.022 0.000 2.727 47 N HA -0.180 4.561 4.740 0.000 0.000 0.249 47 N C 0.236 175.715 175.510 -0.053 0.000 1.048 47 N CA 1.352 54.398 53.050 -0.006 0.000 0.714 47 N CB -1.432 37.057 38.487 0.002 0.000 0.959 47 N HN 0.725 nan 8.380 nan 0.000 0.544 48 S N -1.925 113.703 115.700 -0.120 0.000 2.548 48 S HA 0.338 4.808 4.470 0.000 0.000 0.215 48 S C 0.984 175.472 174.600 -0.187 0.000 0.976 48 S CA 0.214 58.248 58.200 -0.277 0.000 0.908 48 S CB 0.399 63.103 63.200 -0.828 0.000 0.781 48 S HN 0.584 nan 8.310 nan 0.000 0.519 49 A N 1.412 124.180 122.820 -0.086 0.000 2.580 49 A HA 0.466 4.786 4.320 0.000 0.000 0.244 49 A C 0.392 177.959 177.584 -0.028 0.000 1.045 49 A CA 0.610 52.626 52.037 -0.036 0.000 0.761 49 A CB -0.336 18.659 19.000 -0.008 0.000 0.962 49 A HN 0.450 nan 8.150 nan 0.000 0.512 50 T N 3.234 117.781 114.554 -0.013 0.000 2.840 50 T HA 0.610 4.960 4.350 0.000 0.000 0.317 50 T C -3.105 171.598 174.700 0.005 0.000 1.401 50 T CA -0.970 61.126 62.100 -0.006 0.000 1.028 50 T CB 1.479 70.341 68.868 -0.010 0.000 1.317 50 T HN 0.368 nan 8.240 nan 0.000 0.495 51 P HA 0.328 nan 4.420 nan 0.000 0.274 51 P C -0.532 176.769 177.300 0.000 0.000 1.246 51 P CA -0.459 62.645 63.100 0.007 0.000 0.795 51 P CB 0.328 32.031 31.700 0.004 0.000 1.006 52 V N 1.156 121.073 119.914 0.005 0.000 2.788 52 V HA 0.206 4.326 4.120 0.000 0.000 0.307 52 V C 1.696 177.741 176.094 -0.081 0.000 1.069 52 V CA 1.772 64.048 62.300 -0.039 0.000 1.173 52 V CB -0.621 31.179 31.823 -0.038 0.000 0.925 52 V HN 1.030 nan 8.190 nan 0.000 0.492 53 G N 3.131 111.857 108.800 -0.123 0.000 2.155 53 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 53 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 53 G C 0.248 175.102 174.900 -0.076 0.000 0.983 53 G CA 0.594 45.620 45.100 -0.124 0.000 0.676 53 G HN 1.348 nan 8.290 nan 0.000 0.528 54 T N -3.073 111.448 114.554 -0.056 0.000 2.888 54 T HA 0.960 5.310 4.350 0.000 0.000 0.288 54 T C -0.229 174.450 174.700 -0.035 0.000 1.063 54 T CA 0.257 62.335 62.100 -0.036 0.000 1.010 54 T CB 2.454 71.309 68.868 -0.022 0.000 1.214 54 T HN 1.838 nan 8.240 nan 0.000 0.533 55 A N 0.623 123.428 122.820 -0.026 0.000 2.498 55 A HA 0.860 5.181 4.320 0.000 0.000 0.298 55 A C -0.909 176.668 177.584 -0.012 0.000 1.075 55 A CA -0.991 51.033 52.037 -0.022 0.000 0.714 55 A CB 1.762 20.740 19.000 -0.037 0.000 1.299 55 A HN 1.061 nan 8.150 nan 0.000 0.407 56 K N 0.747 121.150 120.400 0.005 0.000 2.535 56 K HA 0.562 4.882 4.320 0.000 0.000 0.250 56 K C -1.309 175.307 176.600 0.028 0.000 0.948 56 K CA -0.143 56.149 56.287 0.009 0.000 0.796 56 K CB 1.844 34.347 32.500 0.005 0.000 1.216 56 K HN 0.626 nan 8.250 nan 0.000 0.432 57 T N 2.928 117.476 114.554 -0.009 0.000 2.799 57 T HA 0.461 4.811 4.350 0.000 0.000 0.286 57 T C -0.526 174.165 174.700 -0.014 0.000 0.973 57 T CA -0.548 61.526 62.100 -0.042 0.000 1.035 57 T CB 1.258 70.077 68.868 -0.082 0.000 0.932 57 T HN 0.297 nan 8.240 nan 0.000 0.469 61 G N 3.513 112.364 108.800 0.085 0.000 2.595 61 G HA2 -0.327 3.634 3.960 0.000 0.000 0.297 61 G HA3 -0.327 3.634 3.960 0.000 0.000 0.297 61 G C 1.059 175.997 174.900 0.064 0.000 1.181 61 G CA 1.409 46.553 45.100 0.073 0.000 0.963 61 G HN 1.504 nan 8.290 nan 0.000 0.541 62 T N -2.626 111.978 114.554 0.085 0.000 3.060 62 T HA 0.419 4.769 4.350 0.000 0.000 0.249 62 T C 0.658 175.400 174.700 0.070 0.000 1.079 62 T CA 1.159 63.297 62.100 0.063 0.000 1.013 62 T CB 0.253 69.159 68.868 0.063 0.000 0.975 62 T HN 0.812 nan 8.240 nan 0.000 0.518 63 Y N 3.582 123.857 120.300 -0.041 0.000 2.404 63 Y HA 0.478 5.029 4.550 0.000 0.000 0.344 63 Y C -2.827 172.969 175.900 -0.175 0.000 0.970 63 Y CA -3.012 55.031 58.100 -0.095 0.000 1.180 63 Y CB 1.327 39.746 38.460 -0.068 0.000 1.138 63 Y HN 0.034 nan 8.280 nan 0.000 0.510 64 P HA 0.171 nan 4.420 nan 0.000 0.281 64 P C -1.246 175.691 177.300 -0.604 0.000 1.252 64 P CA -0.170 62.667 63.100 -0.439 0.000 0.778 64 P CB 1.368 32.848 31.700 -0.366 0.000 0.895 65 V N 5.597 125.242 119.914 -0.447 0.000 2.334 65 V HA 0.303 4.423 4.120 0.000 0.000 0.281 65 V C 0.366 176.156 176.094 -0.507 0.000 1.016 65 V CA -0.457 61.507 62.300 -0.561 0.000 0.832 65 V CB 0.883 32.352 31.823 -0.589 0.000 0.999 65 V HN 0.414 nan 8.190 nan 0.000 0.439 66 I N 5.256 125.556 120.570 -0.450 0.000 2.291 66 I HA 0.283 4.453 4.170 0.000 0.000 0.292 66 I C 0.247 176.147 176.117 -0.362 0.000 1.064 66 I CA -0.313 60.802 61.300 -0.309 0.000 1.269 66 I CB 0.176 38.056 38.000 -0.201 0.000 1.418 66 I HN 0.546 nan 8.210 nan 0.000 0.485 67 H N 6.263 125.233 119.070 -0.167 0.000 2.864 67 H HA 0.432 4.988 4.556 -0.000 0.000 0.281 67 H C -0.030 175.234 175.328 -0.107 0.000 1.093 67 H CA -0.327 55.629 56.048 -0.153 0.000 1.453 67 H CB 0.990 30.644 29.762 -0.181 0.000 1.462 67 H HN 0.661 nan 8.280 nan 0.000 0.480 68 A N 4.142 126.945 122.820 -0.028 0.000 2.288 68 A HA 0.426 4.746 4.320 0.000 0.000 0.320 68 A C -0.094 177.465 177.584 -0.040 0.000 1.217 68 A CA -0.700 51.302 52.037 -0.058 0.000 0.840 68 A CB 0.857 19.782 19.000 -0.124 0.000 1.179 68 A HN 0.470 nan 8.150 nan 0.000 0.504 69 V N 3.541 123.437 119.914 -0.030 0.000 2.277 69 V HA 0.479 4.599 4.120 0.000 0.000 0.269 69 V C 1.085 177.166 176.094 -0.021 0.000 1.036 69 V CA -0.133 62.180 62.300 0.021 0.000 0.821 69 V CB 0.624 32.473 31.823 0.044 0.000 1.052 69 V HN 1.067 nan 8.190 nan 0.000 0.462 70 G N 6.087 114.894 108.800 0.012 0.000 2.606 70 G HA2 0.489 4.449 3.960 0.000 0.000 0.252 70 G HA3 0.489 4.449 3.960 0.000 0.000 0.252 70 G C -2.494 172.385 174.900 -0.035 0.000 1.206 70 G CA -1.031 44.052 45.100 -0.028 0.000 0.861 70 G HN 0.516 nan 8.290 nan 0.000 0.561 71 P HA 0.086 nan 4.420 nan 0.000 0.278 71 P C -0.676 176.296 177.300 -0.546 0.000 1.238 71 P CA -0.717 61.995 63.100 -0.647 0.000 0.794 71 P CB 1.131 32.102 31.700 -1.216 0.000 0.955 72 N N 1.916 120.216 118.700 -0.666 0.000 2.401 72 N HA 0.091 4.831 4.740 0.000 0.000 0.255 72 N C 0.285 175.682 175.510 -0.189 0.000 1.110 72 N CA -0.246 52.426 53.050 -0.631 0.000 0.949 72 N CB -0.572 37.386 38.487 -0.881 0.000 1.110 72 N HN 0.190 nan 8.380 nan 0.000 0.490 73 F N 1.304 121.270 119.950 0.027 0.000 2.771 73 F HA -0.013 4.514 4.527 0.000 0.000 0.299 73 F C 2.173 178.011 175.800 0.062 0.000 1.177 73 F CA 0.337 58.385 58.000 0.081 0.000 1.450 73 F CB 0.144 39.195 39.000 0.085 0.000 1.114 73 F HN 0.473 nan 8.300 nan 0.000 0.587 74 S N -0.171 115.625 115.700 0.161 0.000 2.428 74 S HA -0.107 4.363 4.470 0.000 0.000 0.230 74 S C 1.743 176.359 174.600 0.026 0.000 1.014 74 S CA 1.033 59.288 58.200 0.091 0.000 0.957 74 S CB -0.107 63.133 63.200 0.067 0.000 0.784 74 S HN 0.419 nan 8.310 nan 0.000 0.499 75 N N -0.424 118.261 118.700 -0.026 0.000 2.482 75 N HA 0.143 4.884 4.740 0.000 0.000 0.179 75 N C -0.226 175.152 175.510 -0.221 0.000 1.039 75 N CA 0.365 53.333 53.050 -0.136 0.000 0.884 75 N CB -0.043 38.311 38.487 -0.222 0.000 1.113 75 N HN 0.345 nan 8.380 nan 0.000 0.440 76 Y N 1.751 121.958 120.300 -0.154 0.000 2.301 76 Y HA 0.177 4.727 4.550 0.000 0.000 0.325 76 Y C 1.356 177.238 175.900 -0.029 0.000 1.203 76 Y CA -0.887 57.121 58.100 -0.153 0.000 1.255 76 Y CB 0.808 39.065 38.460 -0.338 0.000 1.232 76 Y HN -0.084 nan 8.280 nan 0.000 0.501 77 S N 1.025 116.812 115.700 0.145 0.000 2.600 77 S HA 0.060 4.530 4.470 0.000 0.000 0.265 77 S C 0.939 175.696 174.600 0.262 0.000 1.325 77 S CA -0.757 57.539 58.200 0.160 0.000 1.002 77 S CB 0.894 64.156 63.200 0.102 0.000 0.921 77 S HN 0.700 nan 8.310 nan 0.000 0.554 78 E N 1.018 121.372 120.200 0.258 0.000 2.085 78 E HA -0.133 4.218 4.350 0.000 0.000 0.194 78 E C 2.223 178.981 176.600 0.263 0.000 0.994 78 E CA 1.527 58.109 56.400 0.303 0.000 0.801 78 E CB -0.819 28.976 29.700 0.158 0.000 0.743 78 E HN 0.702 nan 8.360 nan 0.000 0.453 79 S N 0.440 116.242 115.700 0.169 0.000 2.348 79 S HA -0.151 4.319 4.470 0.000 0.000 0.221 79 S C 1.753 176.426 174.600 0.122 0.000 1.033 79 S CA 1.089 59.366 58.200 0.128 0.000 1.010 79 S CB 0.050 63.304 63.200 0.091 0.000 0.891 79 S HN 0.127 nan 8.310 nan 0.000 0.442 80 E N 0.509 120.785 120.200 0.127 0.000 2.106 80 E HA -0.009 4.342 4.350 0.000 0.000 0.192 80 E C 2.253 178.861 176.600 0.015 0.000 0.984 80 E CA 1.007 57.477 56.400 0.116 0.000 0.806 80 E CB -1.032 28.788 29.700 0.201 0.000 0.750 80 E HN 0.638 nan 8.360 nan 0.000 0.458 81 G N 1.269 110.064 108.800 -0.008 0.000 2.422 81 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 81 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 81 G C 1.396 176.245 174.900 -0.085 0.000 1.146 81 G CA 1.034 45.896 45.100 -0.397 0.000 0.769 81 G HN 0.247 nan 8.290 nan 0.000 0.547 82 D N -0.193 120.325 120.400 0.196 0.000 2.144 82 D HA -0.075 4.565 4.640 0.000 0.000 0.199 82 D C 2.538 178.818 176.300 -0.034 0.000 0.984 82 D CA 0.729 54.852 54.000 0.205 0.000 0.834 82 D CB 0.006 40.957 40.800 0.251 0.000 0.955 82 D HN 0.089 nan 8.370 nan 0.000 0.465 83 R N 0.531 121.010 120.500 -0.036 0.000 2.066 83 R HA -0.038 4.302 4.340 0.000 0.000 0.232 83 R C 1.991 178.199 176.300 -0.154 0.000 1.131 83 R CA 1.252 57.307 56.100 -0.075 0.000 0.955 83 R CB -0.384 29.899 30.300 -0.028 0.000 0.851 83 R HN 0.173 nan 8.270 nan 0.000 0.432 84 E N 0.145 120.211 120.200 -0.223 0.000 2.110 84 E HA -0.176 4.174 4.350 0.000 0.000 0.193 84 E C 1.881 178.322 176.600 -0.266 0.000 0.988 84 E CA 0.844 57.068 56.400 -0.293 0.000 0.804 84 E CB -0.358 29.016 29.700 -0.543 0.000 0.745 84 E HN 0.201 nan 8.360 nan 0.000 0.458 85 L N 0.963 122.029 121.223 -0.261 0.000 2.056 85 L HA -0.011 4.329 4.340 0.000 0.000 0.207 85 L C 2.223 178.968 176.870 -0.209 0.000 1.078 85 L CA 1.898 56.629 54.840 -0.182 0.000 0.749 85 L CB -0.847 41.219 42.059 0.012 0.000 0.901 85 L HN 0.029 nan 8.230 nan 0.000 0.433 86 A N -0.317 122.212 122.820 -0.485 0.000 1.883 86 A HA -0.182 4.138 4.320 0.000 0.000 0.217 86 A C 2.452 180.003 177.584 -0.054 0.000 1.186 86 A CA 2.146 53.984 52.037 -0.332 0.000 0.624 86 A CB -1.247 17.569 19.000 -0.307 0.000 0.822 86 A HN 0.580 nan 8.150 nan 0.000 0.444 87 A N -0.295 122.471 122.820 -0.091 0.000 1.898 87 A HA 0.184 4.505 4.320 0.000 0.000 0.216 87 A C 2.535 180.095 177.584 -0.040 0.000 1.181 87 A CA 2.102 54.110 52.037 -0.049 0.000 0.620 87 A CB -1.099 17.858 19.000 -0.071 0.000 0.819 87 A HN 1.121 nan 8.150 nan 0.000 0.442 88 A N -1.249 121.515 122.820 -0.092 0.000 1.892 88 A HA -0.175 4.146 4.320 0.000 0.000 0.218 88 A C 2.128 179.662 177.584 -0.084 0.000 1.188 88 A CA 1.714 53.676 52.037 -0.126 0.000 0.631 88 A CB -0.919 17.946 19.000 -0.225 0.000 0.822 88 A HN 0.641 nan 8.150 nan 0.000 0.447 89 Y N -0.673 119.620 120.300 -0.011 0.000 2.242 89 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 89 Y C 2.773 178.687 175.900 0.024 0.000 1.137 89 Y CA 1.413 59.526 58.100 0.022 0.000 1.181 89 Y CB -0.115 38.377 38.460 0.054 0.000 0.989 89 Y HN 0.207 nan 8.280 nan 0.000 0.527 90 R N 0.264 120.863 120.500 0.166 0.000 2.105 90 R HA -0.178 4.162 4.340 0.000 0.000 0.239 90 R C 1.935 178.271 176.300 0.061 0.000 1.135 90 R CA 1.621 57.780 56.100 0.099 0.000 0.967 90 R CB -0.262 30.078 30.300 0.066 0.000 0.861 90 R HN 0.493 nan 8.270 nan 0.000 0.442 91 E N 0.128 120.349 120.200 0.035 0.000 2.150 91 E HA -0.117 4.233 4.350 0.000 0.000 0.193 91 E C 2.073 178.681 176.600 0.013 0.000 0.985 91 E CA 0.918 57.325 56.400 0.012 0.000 0.814 91 E CB 0.097 29.791 29.700 -0.010 0.000 0.752 91 E HN 0.123 nan 8.360 nan 0.000 0.466 92 V N 1.651 121.583 119.914 0.031 0.000 2.261 92 V HA -0.291 3.829 4.120 0.000 0.000 0.246 92 V C 2.448 178.569 176.094 0.044 0.000 1.047 92 V CA 1.971 64.291 62.300 0.034 0.000 1.015 92 V CB -0.760 31.110 31.823 0.077 0.000 0.642 92 V HN 0.285 nan 8.190 nan 0.000 0.446 93 A N -0.166 122.699 122.820 0.075 0.000 1.908 93 A HA -0.311 4.009 4.320 0.000 0.000 0.218 93 A C 2.309 179.911 177.584 0.030 0.000 1.181 93 A CA 2.410 54.484 52.037 0.061 0.000 0.627 93 A CB -0.525 18.523 19.000 0.079 0.000 0.818 93 A HN 0.574 nan 8.150 nan 0.000 0.445 94 K N -0.600 119.815 120.400 0.024 0.000 2.057 94 K HA -0.163 4.157 4.320 0.000 0.000 0.207 94 K C 1.899 178.496 176.600 -0.004 0.000 1.049 94 K CA 1.536 57.828 56.287 0.010 0.000 0.931 94 K CB -0.092 32.413 32.500 0.009 0.000 0.714 94 K HN 0.383 nan 8.250 nan 0.000 0.440 95 E N 0.396 120.589 120.200 -0.012 0.000 2.047 95 E HA -0.136 4.214 4.350 0.000 0.000 0.191 95 E C 2.156 178.733 176.600 -0.040 0.000 0.987 95 E CA 1.100 57.481 56.400 -0.031 0.000 0.799 95 E CB -0.337 29.336 29.700 -0.044 0.000 0.752 95 E HN 0.141 nan 8.360 nan 0.000 0.449 96 V N 1.556 121.450 119.914 -0.032 0.000 2.282 96 V HA -0.289 3.831 4.120 0.000 0.000 0.249 96 V C 2.414 178.491 176.094 -0.029 0.000 1.057 96 V CA 2.316 64.594 62.300 -0.037 0.000 1.032 96 V CB -0.944 30.868 31.823 -0.017 0.000 0.645 96 V HN 0.309 nan 8.190 nan 0.000 0.447 97 T N -0.357 114.188 114.554 -0.014 0.000 2.652 97 T HA -0.275 4.076 4.350 0.000 0.000 0.267 97 T C 2.014 176.705 174.700 -0.016 0.000 1.039 97 T CA 1.940 64.034 62.100 -0.011 0.000 1.153 97 T CB -0.348 68.519 68.868 -0.002 0.000 0.863 97 T HN 0.418 nan 8.240 nan 0.000 0.428 98 R N 0.683 121.172 120.500 -0.018 0.000 2.103 98 R HA -0.053 4.288 4.340 0.000 0.000 0.242 98 R C 2.306 178.589 176.300 -0.029 0.000 1.142 98 R CA 1.344 57.432 56.100 -0.021 0.000 0.960 98 R CB -0.501 29.786 30.300 -0.022 0.000 0.858 98 R HN 0.376 nan 8.270 nan 0.000 0.439 99 L N -0.307 120.891 121.223 -0.042 0.000 2.362 99 L HA 0.034 4.375 4.340 0.000 0.000 0.219 99 L C 1.430 178.272 176.870 -0.047 0.000 1.134 99 L CA 0.841 55.647 54.840 -0.055 0.000 0.807 99 L CB -0.157 41.851 42.059 -0.085 0.000 0.927 99 L HN 0.682 nan 8.230 nan 0.000 0.447 100 G N 0.329 109.108 108.800 -0.035 0.000 2.166 100 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 100 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 100 G C 0.477 175.359 174.900 -0.030 0.000 0.986 100 G CA 0.366 45.451 45.100 -0.025 0.000 0.683 100 G HN 0.302 nan 8.290 nan 0.000 0.527 101 V N -2.436 117.450 119.914 -0.046 0.000 3.096 101 V HA 0.411 4.531 4.120 0.000 0.000 0.306 101 V C 1.271 177.343 176.094 -0.036 0.000 1.088 101 V CA 0.339 62.606 62.300 -0.054 0.000 1.129 101 V CB 1.028 32.798 31.823 -0.089 0.000 1.014 101 V HN 0.154 nan 8.190 nan 0.000 0.486 102 N N 1.041 119.720 118.700 -0.035 0.000 2.356 102 N HA 0.094 4.835 4.740 0.000 0.000 0.178 102 N C 0.423 175.921 175.510 -0.020 0.000 1.075 102 N CA 0.917 53.947 53.050 -0.034 0.000 0.889 102 N CB 0.555 39.005 38.487 -0.061 0.000 0.999 102 N HN 0.995 nan 8.380 nan 0.000 0.464 103 S N -1.084 114.608 115.700 -0.014 0.000 2.596 103 S HA 0.601 5.071 4.470 0.000 0.000 0.270 103 S C -1.093 173.507 174.600 0.000 0.000 1.155 103 S CA -0.798 57.408 58.200 0.010 0.000 0.827 103 S CB 2.641 65.863 63.200 0.036 0.000 1.130 103 S HN -0.151 nan 8.310 nan 0.000 0.467 104 V N 0.114 120.047 119.914 0.032 0.000 2.851 104 V HA 0.822 4.942 4.120 0.000 0.000 0.307 104 V C -0.825 175.337 176.094 0.114 0.000 1.129 104 V CA -0.185 62.132 62.300 0.028 0.000 0.932 104 V CB 1.665 33.490 31.823 0.004 0.000 1.024 104 V HN 1.736 nan 8.190 nan 0.000 0.426 105 A N 7.696 130.588 122.820 0.121 0.000 2.274 105 A HA 0.893 5.213 4.320 0.000 0.000 0.309 105 A C -0.660 177.023 177.584 0.166 0.000 1.226 105 A CA -0.459 51.719 52.037 0.235 0.000 0.853 105 A CB 0.313 19.377 19.000 0.106 0.000 1.146 105 A HN 0.855 nan 8.150 nan 0.000 0.518 106 I N 4.252 124.988 120.570 0.277 0.000 2.569 106 I HA 0.429 4.600 4.170 0.000 0.000 0.290 106 I C -2.543 173.734 176.117 0.267 0.000 1.088 106 I CA -2.086 59.349 61.300 0.224 0.000 1.047 106 I CB 2.983 41.125 38.000 0.237 0.000 1.237 106 I HN 0.480 nan 8.210 nan 0.000 0.421 107 P HA 0.374 nan 4.420 nan 0.000 0.286 107 P C -0.979 176.466 177.300 0.242 0.000 1.292 107 P CA -0.759 62.469 63.100 0.213 0.000 0.842 107 P CB 1.467 33.255 31.700 0.147 0.000 1.207 108 L N 1.428 122.798 121.223 0.246 0.000 2.363 108 L HA 0.206 4.547 4.340 0.000 0.000 0.286 108 L C 0.744 177.769 176.870 0.258 0.000 1.106 108 L CA -0.477 54.540 54.840 0.296 0.000 0.859 108 L CB -0.720 41.514 42.059 0.291 0.000 1.223 108 L HN 0.213 nan 8.230 nan 0.000 0.446 109 L N 3.672 125.028 121.223 0.221 0.000 2.559 109 L HA -0.078 4.262 4.340 0.000 0.000 0.282 109 L C 1.322 178.304 176.870 0.186 0.000 1.232 109 L CA 0.261 55.137 54.840 0.060 0.000 0.885 109 L CB 0.258 42.143 42.059 -0.290 0.000 1.131 109 L HN 0.816 nan 8.230 nan 0.000 0.498 110 S N -0.355 115.464 115.700 0.199 0.000 3.490 110 S HA -0.176 4.294 4.470 0.000 0.000 0.301 110 S C 0.992 175.788 174.600 0.327 0.000 1.233 110 S CA 1.197 59.602 58.200 0.341 0.000 0.914 110 S CB -1.212 62.257 63.200 0.448 0.000 1.047 110 S HN 1.011 nan 8.310 nan 0.000 0.602 111 T N -2.643 112.069 114.554 0.263 0.000 3.069 111 T HA 0.525 4.875 4.350 0.000 0.000 0.252 111 T C 1.133 175.947 174.700 0.190 0.000 1.053 111 T CA 0.692 62.968 62.100 0.293 0.000 0.964 111 T CB 0.743 69.887 68.868 0.460 0.000 1.005 111 T HN 0.562 nan 8.240 nan 0.000 0.532 112 G N 1.501 110.377 108.800 0.127 0.000 2.887 112 G HA2 0.330 4.290 3.960 0.000 0.000 0.210 112 G HA3 0.330 4.290 3.960 0.000 0.000 0.210 112 G C 1.184 176.135 174.900 0.085 0.000 1.964 112 G CA 0.263 45.391 45.100 0.047 0.000 0.738 112 G HN 0.499 nan 8.290 nan 0.000 0.790 113 V N -1.020 118.923 119.914 0.047 0.000 2.913 113 V HA 0.057 4.177 4.120 0.000 0.000 0.260 113 V C 1.545 177.824 176.094 0.309 0.000 1.098 113 V CA 1.287 63.651 62.300 0.107 0.000 1.121 113 V CB -0.782 31.068 31.823 0.045 0.000 0.714 113 V HN 0.405 nan 8.190 nan 0.000 0.487 114 Y N 1.443 121.811 120.300 0.113 0.000 2.468 114 Y HA 0.334 4.885 4.550 0.000 0.000 0.268 114 Y C 2.589 178.647 175.900 0.264 0.000 1.177 114 Y CA -0.077 58.117 58.100 0.156 0.000 1.265 114 Y CB -0.533 38.003 38.460 0.126 0.000 1.103 114 Y HN 0.596 nan 8.280 nan 0.000 0.522 115 S N -1.420 114.494 115.700 0.356 0.000 2.522 115 S HA 0.071 4.541 4.470 0.000 0.000 0.227 115 S C 1.908 176.643 174.600 0.225 0.000 0.986 115 S CA 0.577 58.944 58.200 0.279 0.000 0.929 115 S CB -0.567 62.747 63.200 0.189 0.000 0.769 115 S HN 0.530 nan 8.310 nan 0.000 0.529 116 G N 0.991 109.937 108.800 0.243 0.000 2.283 116 G HA2 0.043 4.003 3.960 0.000 0.000 0.280 116 G HA3 0.043 4.003 3.960 0.000 0.000 0.280 116 G C 1.101 176.070 174.900 0.115 0.000 1.029 116 G CA 0.471 45.681 45.100 0.184 0.000 0.840 116 G HN 1.837 nan 8.290 nan 0.000 0.505 117 G N -1.377 107.486 108.800 0.105 0.000 2.184 117 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 117 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 117 G C 0.375 175.314 174.900 0.065 0.000 0.975 117 G CA 1.527 46.673 45.100 0.076 0.000 0.642 117 G HN 1.207 nan 8.290 nan 0.000 0.536 118 K N 0.588 121.021 120.400 0.055 0.000 2.098 118 K HA 0.434 4.754 4.320 0.000 0.000 0.258 118 K C -0.701 175.940 176.600 0.069 0.000 0.973 118 K CA -0.737 55.567 56.287 0.027 0.000 0.898 118 K CB 0.733 33.205 32.500 -0.046 0.000 1.057 118 K HN 0.024 nan 8.250 nan 0.000 0.447 119 D N 2.759 123.205 120.400 0.076 0.000 2.338 119 D HA 0.056 4.696 4.640 0.000 0.000 0.255 119 D C -0.270 176.041 176.300 0.019 0.000 1.237 119 D CA 0.323 54.403 54.000 0.133 0.000 0.883 119 D CB 0.552 41.417 40.800 0.109 0.000 1.087 119 D HN 0.479 nan 8.370 nan 0.000 0.485 120 R N 3.626 124.159 120.500 0.054 0.000 2.629 120 R HA 0.153 4.493 4.340 0.000 0.000 0.386 120 R C 1.654 177.897 176.300 -0.096 0.000 1.071 120 R CA -0.317 55.759 56.100 -0.040 0.000 1.104 120 R CB 0.388 30.671 30.300 -0.029 0.000 1.370 120 R HN 0.440 nan 8.270 nan 0.000 0.574 121 L N 0.467 121.490 121.223 -0.332 0.000 1.971 121 L HA -0.243 4.097 4.340 0.000 0.000 0.215 121 L C 1.626 178.280 176.870 -0.360 0.000 1.072 121 L CA 1.892 56.364 54.840 -0.613 0.000 0.758 121 L CB -0.200 41.075 42.059 -1.307 0.000 0.889 121 L HN 0.146 nan 8.230 nan 0.000 0.433 122 T N -0.961 113.404 114.554 -0.315 0.000 2.777 122 T HA -0.254 4.096 4.350 0.000 0.000 0.266 122 T C 1.699 176.273 174.700 -0.211 0.000 1.040 122 T CA 1.575 63.528 62.100 -0.245 0.000 1.141 122 T CB -0.154 68.594 68.868 -0.199 0.000 0.868 122 T HN 0.465 nan 8.240 nan 0.000 0.444 123 Q N 0.592 120.292 119.800 -0.167 0.000 2.061 123 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 123 Q C 2.522 178.475 176.000 -0.079 0.000 0.984 123 Q CA 1.839 57.561 55.803 -0.136 0.000 0.846 123 Q CB -0.316 28.384 28.738 -0.064 0.000 0.902 123 Q HN 0.433 nan 8.270 nan 0.000 0.421 124 S N -0.215 115.495 115.700 0.016 0.000 2.368 124 S HA -0.127 4.343 4.470 0.000 0.000 0.224 124 S C 1.862 176.399 174.600 -0.106 0.000 1.029 124 S CA 0.991 59.287 58.200 0.161 0.000 0.988 124 S CB -0.309 63.033 63.200 0.238 0.000 0.838 124 S HN 0.441 nan 8.310 nan 0.000 0.462 125 L N 2.647 123.708 121.223 -0.270 0.000 2.046 125 L HA -0.041 4.299 4.340 0.000 0.000 0.208 125 L C 1.967 178.428 176.870 -0.683 0.000 1.077 125 L CA 2.357 56.856 54.840 -0.569 0.000 0.747 125 L CB -1.339 40.383 42.059 -0.561 0.000 0.896 125 L HN 0.517 nan 8.230 nan 0.000 0.432 126 N N -1.848 116.603 118.700 -0.416 0.000 2.061 126 N HA -0.279 4.462 4.740 0.000 0.000 0.193 126 N C 1.987 177.323 175.510 -0.289 0.000 1.030 126 N CA 1.620 54.490 53.050 -0.301 0.000 0.856 126 N CB -0.118 38.175 38.487 -0.324 0.000 1.023 126 N HN 0.474 nan 8.380 nan 0.000 0.424 127 H N 0.161 119.111 119.070 -0.200 0.000 2.423 127 H HA -0.056 4.500 4.556 0.000 0.000 0.297 127 H C 2.171 177.206 175.328 -0.487 0.000 1.075 127 H CA 0.946 56.894 56.048 -0.167 0.000 1.342 127 H CB -0.475 29.332 29.762 0.076 0.000 1.395 127 H HN 0.324 nan 8.280 nan 0.000 0.530 128 L N 0.064 120.733 121.223 -0.924 0.000 1.970 128 L HA -0.224 4.116 4.340 0.000 0.000 0.212 128 L C 2.170 178.852 176.870 -0.314 0.000 1.071 128 L CA 1.396 55.586 54.840 -1.084 0.000 0.751 128 L CB -0.381 41.064 42.059 -1.024 0.000 0.889 128 L HN -0.026 nan 8.230 nan 0.000 0.432 129 F N 0.363 120.152 119.950 -0.269 0.000 2.065 129 F HA -0.269 4.258 4.527 0.000 0.000 0.298 129 F C 2.718 178.489 175.800 -0.047 0.000 1.112 129 F CA 1.855 59.759 58.000 -0.159 0.000 1.212 129 F CB -1.758 37.098 39.000 -0.239 0.000 0.975 129 F HN 0.118 nan 8.300 nan 0.000 0.476 130 T N 0.096 114.735 114.554 0.140 0.000 2.699 130 T HA -0.102 4.248 4.350 0.000 0.000 0.268 130 T C 1.238 176.006 174.700 0.114 0.000 1.036 130 T CA 1.101 63.268 62.100 0.111 0.000 1.147 130 T CB -0.741 68.191 68.868 0.107 0.000 0.862 130 T HN 0.269 nan 8.240 nan 0.000 0.446 134 S N 0.234 115.965 115.700 0.052 0.000 2.575 134 S HA 0.112 4.583 4.470 0.000 0.000 0.215 134 S C 1.056 175.661 174.600 0.008 0.000 0.966 134 S CA 0.362 58.576 58.200 0.023 0.000 0.911 134 S CB -0.268 62.948 63.200 0.028 0.000 0.780 134 S HN 0.260 nan 8.310 nan 0.000 0.514 135 T N 0.870 115.429 114.554 0.008 0.000 2.913 135 T HA 0.431 4.781 4.350 0.000 0.000 0.287 135 T C 0.102 174.778 174.700 -0.040 0.000 1.008 135 T CA -0.292 61.803 62.100 -0.009 0.000 1.067 135 T CB 1.323 70.192 68.868 0.001 0.000 0.996 135 T HN 0.221 nan 8.240 nan 0.000 0.513 136 D N 0.255 120.634 120.400 -0.035 0.000 2.368 136 D HA 0.281 4.921 4.640 0.000 0.000 0.218 136 D C 0.789 177.077 176.300 -0.021 0.000 1.112 136 D CA -0.479 53.493 54.000 -0.046 0.000 0.834 136 D CB -0.463 40.314 40.800 -0.039 0.000 0.953 136 D HN 0.776 nan 8.370 nan 0.000 0.505 137 A N 0.440 123.243 122.820 -0.027 0.000 2.407 137 A HA 0.250 4.570 4.320 0.000 0.000 0.248 137 A C 0.032 177.597 177.584 -0.032 0.000 1.082 137 A CA -0.362 51.669 52.037 -0.010 0.000 0.785 137 A CB 0.253 19.243 19.000 -0.016 0.000 1.020 137 A HN 0.033 nan 8.150 nan 0.000 0.489 138 D N 0.946 121.362 120.400 0.026 0.000 2.383 138 D HA 0.349 4.989 4.640 0.000 0.000 0.252 138 D C -0.376 175.916 176.300 -0.013 0.000 1.166 138 D CA 0.446 54.451 54.000 0.008 0.000 0.879 138 D CB 1.093 41.944 40.800 0.086 0.000 1.164 138 D HN 0.125 nan 8.370 nan 0.000 0.462 139 V N 3.088 122.964 119.914 -0.064 0.000 2.417 139 V HA 0.309 4.429 4.120 0.000 0.000 0.291 139 V C 0.139 176.309 176.094 0.127 0.000 1.024 139 V CA -0.751 61.569 62.300 0.034 0.000 0.861 139 V CB 2.015 33.843 31.823 0.009 0.000 0.985 139 V HN 0.228 nan 8.190 nan 0.000 0.436 140 V N 6.625 126.636 119.914 0.161 0.000 2.376 140 V HA 0.483 4.603 4.120 0.000 0.000 0.287 140 V C -0.180 176.007 176.094 0.156 0.000 1.015 140 V CA -0.398 61.971 62.300 0.116 0.000 0.834 140 V CB 1.621 33.505 31.823 0.101 0.000 1.001 140 V HN 0.684 nan 8.190 nan 0.000 0.428 141 I N 5.370 125.987 120.570 0.080 0.000 2.342 141 I HA 0.400 4.570 4.170 0.000 0.000 0.291 141 I C -0.689 175.440 176.117 0.020 0.000 1.010 141 I CA -0.242 61.139 61.300 0.134 0.000 1.308 141 I CB 0.771 38.830 38.000 0.099 0.000 1.400 141 I HN 0.481 nan 8.210 nan 0.000 0.488 142 Y N 5.146 125.516 120.300 0.116 0.000 2.387 142 Y HA 0.583 5.134 4.550 0.001 0.000 0.336 142 Y C 0.403 176.370 175.900 0.112 0.000 1.067 142 Y CA -0.575 57.590 58.100 0.108 0.000 1.114 142 Y CB 1.689 40.211 38.460 0.104 0.000 1.208 142 Y HN 0.703 nan 8.280 nan 0.000 0.458 143 C N 0.682 120.121 119.300 0.231 0.000 3.340 143 C HA 0.751 5.211 4.460 0.000 0.000 0.333 143 C C 0.329 175.389 174.990 0.118 0.000 1.464 143 C CA -0.929 58.194 59.018 0.175 0.000 1.337 143 C CB 2.190 30.054 27.740 0.207 0.000 1.740 143 C HN 0.920 nan 8.230 nan 0.000 0.450 144 R N 0.063 120.588 120.500 0.041 0.000 2.513 144 R HA 0.316 4.656 4.340 0.000 0.000 0.245 144 R C -0.090 176.198 176.300 -0.021 0.000 0.908 144 R CA 0.268 56.373 56.100 0.009 0.000 1.023 144 R CB -0.046 30.242 30.300 -0.021 0.000 1.338 144 R HN 0.909 nan 8.270 nan 0.000 0.575 145 D N 0.414 120.780 120.400 -0.056 0.000 2.225 145 D HA 0.073 4.713 4.640 0.000 0.000 0.248 145 D C 0.121 176.465 176.300 0.073 0.000 1.096 145 D CA -0.027 53.941 54.000 -0.053 0.000 0.863 145 D CB 1.318 41.967 40.800 -0.251 0.000 1.156 145 D HN 0.015 nan 8.370 nan 0.000 0.450 146 K N 2.235 122.672 120.400 0.062 0.000 2.063 146 K HA -0.169 4.152 4.320 0.000 0.000 0.208 146 K C 1.489 178.161 176.600 0.119 0.000 1.048 146 K CA 1.093 57.427 56.287 0.079 0.000 0.928 146 K CB 0.235 32.767 32.500 0.053 0.000 0.713 146 K HN 0.412 nan 8.250 nan 0.000 0.442 147 E N -0.145 120.147 120.200 0.154 0.000 2.077 147 E HA -0.175 4.175 4.350 0.000 0.000 0.193 147 E C 1.741 178.493 176.600 0.253 0.000 0.989 147 E CA 1.024 57.535 56.400 0.185 0.000 0.800 147 E CB -0.251 29.573 29.700 0.207 0.000 0.746 147 E HN 0.366 nan 8.360 nan 0.000 0.452 148 W N 1.726 123.029 121.300 0.006 0.000 2.388 148 W HA -0.061 4.600 4.660 0.000 0.000 0.294 148 W C 2.304 178.824 176.519 0.001 0.000 1.212 148 W CA 1.027 58.374 57.345 0.003 0.000 1.271 148 W CB -0.653 28.813 29.460 0.010 0.000 1.126 148 W HN 0.243 nan 8.180 nan 0.000 0.535 149 E N 0.731 121.070 120.200 0.231 0.000 2.038 149 E HA -0.268 4.083 4.350 0.000 0.000 0.195 149 E C 1.968 178.612 176.600 0.074 0.000 1.000 149 E CA 1.899 58.374 56.400 0.124 0.000 0.803 149 E CB -0.142 29.614 29.700 0.093 0.000 0.750 149 E HN 0.197 nan 8.360 nan 0.000 0.448 150 K N 0.365 120.806 120.400 0.068 0.000 2.032 150 K HA -0.184 4.136 4.320 0.000 0.000 0.209 150 K C 2.341 178.947 176.600 0.010 0.000 1.048 150 K CA 1.764 58.072 56.287 0.036 0.000 0.927 150 K CB -0.111 32.411 32.500 0.036 0.000 0.712 150 K HN 0.060 nan 8.250 nan 0.000 0.441 151 K N 0.638 121.033 120.400 -0.009 0.000 2.057 151 K HA -0.077 4.243 4.320 0.000 0.000 0.206 151 K C 2.144 178.703 176.600 -0.068 0.000 1.050 151 K CA 1.178 57.425 56.287 -0.067 0.000 0.935 151 K CB -0.117 32.289 32.500 -0.156 0.000 0.715 151 K HN 0.111 nan 8.250 nan 0.000 0.439 152 I N 0.345 120.885 120.570 -0.051 0.000 2.226 152 I HA -0.283 3.887 4.170 0.000 0.000 0.245 152 I C 2.601 178.722 176.117 0.007 0.000 1.100 152 I CA 0.930 62.205 61.300 -0.042 0.000 1.374 152 I CB -0.297 37.694 38.000 -0.015 0.000 1.057 152 I HN 0.135 nan 8.210 nan 0.000 0.413 153 S N 0.519 116.228 115.700 0.016 0.000 2.356 153 S HA -0.230 4.240 4.470 0.000 0.000 0.223 153 S C 1.921 176.530 174.600 0.015 0.000 1.032 153 S CA 1.713 59.927 58.200 0.024 0.000 1.005 153 S CB -0.219 62.993 63.200 0.021 0.000 0.867 153 S HN 0.425 nan 8.310 nan 0.000 0.449 154 E N 0.701 120.901 120.200 0.001 0.000 2.085 154 E HA -0.121 4.229 4.350 0.000 0.000 0.194 154 E C 2.360 178.955 176.600 -0.009 0.000 0.994 154 E CA 1.162 57.557 56.400 -0.008 0.000 0.801 154 E CB -0.321 29.368 29.700 -0.019 0.000 0.743 154 E HN 0.626 nan 8.360 nan 0.000 0.453 155 A N 0.884 123.706 122.820 0.005 0.000 1.930 155 A HA -0.150 4.170 4.320 0.000 0.000 0.217 155 A C 2.144 179.753 177.584 0.043 0.000 1.175 155 A CA 0.971 53.030 52.037 0.037 0.000 0.627 155 A CB -0.485 18.556 19.000 0.068 0.000 0.815 155 A HN 0.137 nan 8.150 nan 0.000 0.443 156 I N -0.599 120.008 120.570 0.061 0.000 2.202 156 I HA -0.174 3.996 4.170 0.000 0.000 0.242 156 I C 1.391 177.467 176.117 -0.067 0.000 1.091 156 I CA 0.554 61.842 61.300 -0.021 0.000 1.368 156 I CB -0.392 37.646 38.000 0.063 0.000 1.058 156 I HN 0.344 nan 8.210 nan 0.000 0.410 160 T N 0.000 114.501 114.554 -0.088 0.000 3.816 160 T HA 0.000 4.350 4.350 0.000 0.000 0.228 160 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 160 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 160 T HN 0.000 nan 8.240 nan 0.000 0.658