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 1f1b_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.082 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 T N 1.892 116.504 114.554 0.096 0.000 2.649 2 T HA 0.421 4.771 4.350 0.000 0.000 0.263 2 T C -2.319 172.472 174.700 0.150 0.000 2.101 2 T CA -0.274 61.885 62.100 0.098 0.000 0.946 2 T CB 0.691 69.597 68.868 0.062 0.000 2.250 2 T HN 0.982 nan 8.240 nan 0.000 0.410 3 H N 0.825 119.914 119.070 0.032 0.000 3.124 3 H HA 0.282 4.838 4.556 -0.000 0.000 0.328 3 H C -1.311 174.035 175.328 0.030 0.000 1.478 3 H CA -0.423 55.644 56.048 0.031 0.000 1.627 3 H CB 0.308 30.084 29.762 0.022 0.000 2.050 3 H HN 0.483 nan 8.280 nan 0.000 0.641 4 D N 2.308 122.710 120.400 0.003 0.000 2.434 4 D HA -0.027 4.613 4.640 0.000 0.000 0.252 4 D C 0.238 176.576 176.300 0.063 0.000 1.185 4 D CA 0.604 54.623 54.000 0.032 0.000 0.886 4 D CB 1.257 42.060 40.800 0.005 0.000 1.148 4 D HN 0.587 nan 8.370 nan 0.000 0.483 5 N N 1.434 120.182 118.700 0.080 0.000 2.868 5 N HA 0.036 4.776 4.740 0.000 0.000 0.301 5 N C 1.026 176.572 175.510 0.060 0.000 1.364 5 N CA -0.441 52.660 53.050 0.086 0.000 0.767 5 N CB 0.910 39.448 38.487 0.085 0.000 1.120 5 N HN 0.242 nan 8.380 nan 0.000 0.470 6 K N -1.112 119.319 120.400 0.050 0.000 6.211 6 K HA -0.118 4.202 4.320 0.000 0.000 0.464 6 K C -0.868 175.754 176.600 0.037 0.000 0.365 6 K CA 1.313 57.622 56.287 0.038 0.000 1.948 6 K CB -1.029 31.491 32.500 0.034 0.000 0.668 6 K HN 0.336 nan 8.250 nan 0.000 0.711 7 L N 0.354 121.603 121.223 0.043 0.000 2.503 7 L HA 0.374 4.714 4.340 0.000 0.000 0.248 7 L C -0.794 176.107 176.870 0.051 0.000 1.126 7 L CA -0.175 54.690 54.840 0.041 0.000 0.929 7 L CB 1.636 43.714 42.059 0.033 0.000 1.544 7 L HN 0.501 nan 8.230 nan 0.000 0.404 8 Q N 1.157 120.985 119.800 0.046 0.000 2.314 8 Q HA 0.563 4.903 4.340 0.000 0.000 0.257 8 Q C -1.066 174.958 176.000 0.039 0.000 0.975 8 Q CA -0.405 55.429 55.803 0.052 0.000 0.933 8 Q CB 1.182 29.949 28.738 0.048 0.000 1.195 8 Q HN 0.346 nan 8.270 nan 0.000 0.426 9 V N 1.289 121.223 119.914 0.033 0.000 3.352 9 V HA 0.525 4.645 4.120 0.000 0.000 0.299 9 V C -0.363 175.735 176.094 0.008 0.000 1.228 9 V CA -1.009 61.296 62.300 0.009 0.000 1.017 9 V CB 1.695 33.507 31.823 -0.018 0.000 1.237 9 V HN 0.755 nan 8.190 nan 0.000 0.472 10 E N -0.183 120.012 120.200 -0.009 0.000 2.299 10 E HA 0.728 5.078 4.350 0.000 0.000 0.265 10 E C -0.485 176.111 176.600 -0.007 0.000 0.911 10 E CA -0.415 55.986 56.400 0.002 0.000 0.789 10 E CB 1.758 31.463 29.700 0.007 0.000 1.246 10 E HN 0.985 nan 8.360 nan 0.000 0.427 11 A N 2.643 125.482 122.820 0.032 0.000 2.440 11 A HA 0.535 4.855 4.320 0.000 0.000 0.251 11 A C -0.303 177.315 177.584 0.057 0.000 1.089 11 A CA -0.158 51.924 52.037 0.075 0.000 0.779 11 A CB -0.179 18.900 19.000 0.133 0.000 1.022 11 A HN 0.476 nan 8.150 nan 0.000 0.492 12 I N -0.062 120.540 120.570 0.053 0.000 2.644 12 I HA 0.428 4.598 4.170 0.000 0.000 0.291 12 I C 0.028 175.915 176.117 -0.384 0.000 1.180 12 I CA -0.678 60.566 61.300 -0.093 0.000 1.040 12 I CB 1.249 39.183 38.000 -0.110 0.000 1.255 12 I HN 0.825 nan 8.210 nan 0.000 0.422 13 K N 5.011 125.053 120.400 -0.597 0.000 2.020 13 K HA 0.202 4.522 4.320 0.000 0.000 0.206 13 K C 0.733 176.959 176.600 -0.623 0.000 1.038 13 K CA 0.671 56.216 56.287 -1.236 0.000 0.947 13 K CB 0.454 32.539 32.500 -0.691 0.000 0.744 13 K HN 0.794 nan 8.250 nan 0.000 0.442 14 R N -0.224 120.096 120.500 -0.301 0.000 2.744 14 R HA 0.489 4.829 4.340 0.000 0.000 0.279 14 R C -1.394 174.812 176.300 -0.157 0.000 0.977 14 R CA -0.038 56.004 56.100 -0.096 0.000 0.906 14 R CB 2.068 32.391 30.300 0.038 0.000 1.197 14 R HN 0.399 nan 8.270 nan 0.000 0.463 15 G N 1.075 109.770 108.800 -0.176 0.000 2.317 15 G HA2 0.005 3.965 3.960 0.000 0.000 0.445 15 G HA3 0.005 3.965 3.960 0.000 0.000 0.445 15 G C -1.326 173.360 174.900 -0.356 0.000 1.486 15 G CA -0.851 43.869 45.100 -0.633 0.000 0.991 15 G HN 0.533 nan 8.290 nan 0.000 0.660 16 T N 0.226 114.513 114.554 -0.445 0.000 2.851 16 T HA 0.483 4.833 4.350 0.000 0.000 0.298 16 T C 0.220 174.853 174.700 -0.113 0.000 0.977 16 T CA -0.089 61.922 62.100 -0.148 0.000 1.126 16 T CB 1.496 70.307 68.868 -0.095 0.000 0.916 16 T HN 0.981 nan 8.240 nan 0.000 0.529 17 V N 5.265 125.143 119.914 -0.059 0.000 2.357 17 V HA 0.325 4.445 4.120 0.000 0.000 0.281 17 V C 0.035 176.107 176.094 -0.037 0.000 1.015 17 V CA -0.708 61.561 62.300 -0.051 0.000 0.827 17 V CB 0.863 32.656 31.823 -0.050 0.000 1.018 17 V HN 0.817 nan 8.190 nan 0.000 0.432 18 I N 4.069 124.626 120.570 -0.021 0.000 2.379 18 I HA 0.315 4.485 4.170 0.000 0.000 0.290 18 I C -0.111 175.998 176.117 -0.013 0.000 1.063 18 I CA 0.384 61.680 61.300 -0.007 0.000 1.351 18 I CB 0.812 38.833 38.000 0.035 0.000 1.410 18 I HN 0.539 nan 8.210 nan 0.000 0.505 19 D N 4.406 124.768 120.400 -0.064 0.000 2.433 19 D HA 0.402 5.042 4.640 0.000 0.000 0.236 19 D C -0.170 176.110 176.300 -0.033 0.000 1.026 19 D CA -0.149 53.816 54.000 -0.058 0.000 0.884 19 D CB 0.836 41.562 40.800 -0.122 0.000 1.384 19 D HN 0.643 nan 8.370 nan 0.000 0.477 20 H N 0.330 119.417 119.070 0.027 0.000 3.046 20 H HA -0.129 4.427 4.556 -0.000 0.000 0.249 20 H C -0.353 174.996 175.328 0.036 0.000 1.247 20 H CA -0.292 55.773 56.048 0.029 0.000 1.100 20 H CB -1.574 28.205 29.762 0.028 0.000 1.245 20 H HN 0.234 nan 8.280 nan 0.000 0.343 21 I N 2.445 123.103 120.570 0.147 0.000 2.556 21 I HA 0.091 4.261 4.170 0.000 0.000 0.284 21 I C -1.704 174.460 176.117 0.079 0.000 1.114 21 I CA -1.204 60.158 61.300 0.102 0.000 1.418 21 I CB 0.155 38.201 38.000 0.078 0.000 1.394 21 I HN -0.073 nan 8.210 nan 0.000 0.552 22 P HA 0.098 nan 4.420 nan 0.000 0.271 22 P C -0.726 176.595 177.300 0.035 0.000 1.244 22 P CA -0.445 62.684 63.100 0.047 0.000 0.793 22 P CB 0.461 32.192 31.700 0.050 0.000 0.984 23 A N 2.214 125.048 122.820 0.023 0.000 2.580 23 A HA -0.069 4.251 4.320 0.000 0.000 0.244 23 A C 0.857 178.449 177.584 0.012 0.000 1.045 23 A CA 0.439 52.485 52.037 0.015 0.000 0.761 23 A CB -0.759 18.245 19.000 0.006 0.000 0.962 23 A HN 0.639 nan 8.150 nan 0.000 0.512 24 Q N 0.038 119.846 119.800 0.013 0.000 2.264 24 Q HA -0.219 4.121 4.340 0.000 0.000 0.207 24 Q C 0.899 176.914 176.000 0.025 0.000 0.702 24 Q CA 1.648 57.459 55.803 0.014 0.000 1.411 24 Q CB -1.598 27.133 28.738 -0.012 0.000 1.717 24 Q HN 0.870 nan 8.270 nan 0.000 0.683 25 I N -1.050 119.531 120.570 0.018 0.000 3.444 25 I HA -0.023 4.147 4.170 0.000 0.000 0.287 25 I C 2.135 178.250 176.117 -0.003 0.000 1.302 25 I CA 1.241 62.540 61.300 -0.001 0.000 1.368 25 I CB -1.217 36.791 38.000 0.013 0.000 1.048 25 I HN 0.199 nan 8.210 nan 0.000 0.487 26 G N 0.980 109.799 108.800 0.032 0.000 2.454 26 G HA2 -0.276 3.684 3.960 0.000 0.000 0.214 26 G HA3 -0.276 3.684 3.960 0.000 0.000 0.214 26 G C 1.530 176.445 174.900 0.026 0.000 1.217 26 G CA 0.144 45.262 45.100 0.030 0.000 0.799 26 G HN 0.325 nan 8.290 nan 0.000 0.538 27 F N 1.821 121.733 119.950 -0.064 0.000 2.287 27 F HA -0.063 4.464 4.527 -0.000 0.000 0.301 27 F C 2.480 178.216 175.800 -0.107 0.000 1.069 27 F CA 1.439 59.397 58.000 -0.070 0.000 1.372 27 F CB 0.237 39.201 39.000 -0.061 0.000 1.056 27 F HN -0.033 nan 8.300 nan 0.000 0.523 28 K N 0.441 120.844 120.400 0.007 0.000 1.991 28 K HA -0.023 4.297 4.320 0.000 0.000 0.208 28 K C 2.176 178.585 176.600 -0.319 0.000 1.038 28 K CA 1.290 57.489 56.287 -0.148 0.000 0.943 28 K CB -1.174 31.230 32.500 -0.159 0.000 0.736 28 K HN 0.305 nan 8.250 nan 0.000 0.440 29 L N 1.409 122.434 121.223 -0.330 0.000 2.197 29 L HA -0.224 4.116 4.340 0.000 0.000 0.215 29 L C 2.520 179.200 176.870 -0.317 0.000 1.095 29 L CA 0.545 55.096 54.840 -0.481 0.000 0.764 29 L CB -0.566 41.346 42.059 -0.245 0.000 0.897 29 L HN 0.092 nan 8.230 nan 0.000 0.436 30 L N -0.288 120.790 121.223 -0.242 0.000 2.083 30 L HA -0.206 4.134 4.340 0.000 0.000 0.209 30 L C 2.609 179.337 176.870 -0.236 0.000 1.083 30 L CA 2.279 56.989 54.840 -0.218 0.000 0.752 30 L CB -0.340 41.545 42.059 -0.291 0.000 0.899 30 L HN 0.380 nan 8.230 nan 0.000 0.433 31 S N -3.021 112.490 115.700 -0.316 0.000 2.499 31 S HA 0.066 4.536 4.470 0.000 0.000 0.225 31 S C 1.752 176.256 174.600 -0.160 0.000 1.050 31 S CA -0.226 57.830 58.200 -0.240 0.000 0.928 31 S CB -0.402 62.617 63.200 -0.302 0.000 0.803 31 S HN 0.161 nan 8.310 nan 0.000 0.506 32 L N 0.897 121.966 121.223 -0.258 0.000 2.265 32 L HA 0.271 4.611 4.340 0.000 0.000 0.215 32 L C 0.726 177.625 176.870 0.047 0.000 1.117 32 L CA 1.498 56.206 54.840 -0.220 0.000 0.782 32 L CB -1.243 40.520 42.059 -0.493 0.000 0.914 32 L HN 0.442 nan 8.230 nan 0.000 0.441 33 F N -1.312 118.648 119.950 0.018 0.000 2.764 33 F HA 0.187 4.714 4.527 -0.000 0.000 0.310 33 F C 0.852 176.646 175.800 -0.009 0.000 1.124 33 F CA -0.904 57.111 58.000 0.025 0.000 1.252 33 F CB 0.407 39.428 39.000 0.034 0.000 1.010 33 F HN -0.217 nan 8.300 nan 0.000 0.518 34 K N 1.919 122.385 120.400 0.109 0.000 3.264 34 K HA -0.217 4.103 4.320 0.000 0.000 0.267 34 K C 0.846 177.464 176.600 0.029 0.000 0.886 34 K CA 0.243 56.550 56.287 0.033 0.000 0.665 34 K CB -1.449 31.072 32.500 0.036 0.000 1.447 34 K HN 0.554 nan 8.250 nan 0.000 0.464 35 L N -1.158 120.082 121.223 0.029 0.000 2.353 35 L HA -0.122 4.218 4.340 0.000 0.000 0.220 35 L C 2.134 178.991 176.870 -0.020 0.000 1.133 35 L CA 1.453 56.303 54.840 0.016 0.000 0.798 35 L CB -0.295 41.775 42.059 0.019 0.000 0.922 35 L HN 0.202 nan 8.230 nan 0.000 0.445 36 T N -0.856 113.673 114.554 -0.043 0.000 3.215 36 T HA -0.041 4.309 4.350 0.000 0.000 0.254 36 T C 1.546 176.228 174.700 -0.030 0.000 1.149 36 T CA 0.395 62.467 62.100 -0.047 0.000 1.042 36 T CB -0.164 68.660 68.868 -0.074 0.000 0.966 36 T HN 0.277 nan 8.240 nan 0.000 0.534 37 E N 0.812 121.001 120.200 -0.019 0.000 2.112 37 E HA 0.020 4.370 4.350 0.000 0.000 0.190 37 E C 0.916 177.508 176.600 -0.013 0.000 0.979 37 E CA 0.482 56.876 56.400 -0.012 0.000 0.814 37 E CB -0.625 29.073 29.700 -0.002 0.000 0.762 37 E HN 0.384 nan 8.360 nan 0.000 0.460 38 T N 2.868 117.411 114.554 -0.017 0.000 2.831 38 T HA -0.039 4.311 4.350 0.000 0.000 0.291 38 T C 0.444 175.130 174.700 -0.023 0.000 0.981 38 T CA 0.326 62.412 62.100 -0.023 0.000 1.174 38 T CB 0.347 69.194 68.868 -0.036 0.000 0.929 38 T HN -0.025 nan 8.240 nan 0.000 0.532 39 D N 2.332 122.721 120.400 -0.019 0.000 2.352 39 D HA 0.012 4.652 4.640 0.000 0.000 0.236 39 D C 0.546 176.835 176.300 -0.020 0.000 1.148 39 D CA 0.155 54.146 54.000 -0.016 0.000 0.844 39 D CB 0.222 41.016 40.800 -0.010 0.000 0.933 39 D HN 0.325 nan 8.370 nan 0.000 0.507 40 Q N 0.642 120.425 119.800 -0.029 0.000 2.226 40 Q HA 0.212 4.552 4.340 0.000 0.000 0.256 40 Q C -0.236 175.740 176.000 -0.040 0.000 0.962 40 Q CA -0.732 55.049 55.803 -0.037 0.000 0.887 40 Q CB 1.662 30.368 28.738 -0.054 0.000 1.282 40 Q HN 0.207 nan 8.270 nan 0.000 0.449 41 R N 2.587 123.065 120.500 -0.037 0.000 2.523 41 R HA -0.027 4.313 4.340 0.000 0.000 0.281 41 R C -0.753 175.522 176.300 -0.043 0.000 0.969 41 R CA 0.782 56.862 56.100 -0.033 0.000 1.093 41 R CB -0.155 30.128 30.300 -0.027 0.000 0.917 41 R HN 0.511 nan 8.270 nan 0.000 0.408 42 I N 4.123 124.673 120.570 -0.032 0.000 2.476 42 I HA 0.133 4.303 4.170 0.000 0.000 0.281 42 I C -0.105 175.999 176.117 -0.022 0.000 1.040 42 I CA -0.630 60.649 61.300 -0.034 0.000 1.094 42 I CB 2.047 40.028 38.000 -0.033 0.000 1.219 42 I HN 0.485 nan 8.210 nan 0.000 0.450 43 T N 6.683 121.224 114.554 -0.022 0.000 2.913 43 T HA 0.695 5.045 4.350 0.000 0.000 0.287 43 T C -0.251 174.445 174.700 -0.006 0.000 1.008 43 T CA 0.011 62.105 62.100 -0.010 0.000 1.067 43 T CB 1.154 70.016 68.868 -0.010 0.000 0.996 43 T HN 0.284 nan 8.240 nan 0.000 0.513 44 I N 1.386 121.958 120.570 0.004 0.000 2.627 44 I HA 0.471 4.641 4.170 0.000 0.000 0.288 44 I C 0.157 176.285 176.117 0.019 0.000 1.202 44 I CA -0.546 60.761 61.300 0.011 0.000 1.050 44 I CB 2.007 40.016 38.000 0.015 0.000 1.264 44 I HN 0.718 nan 8.210 nan 0.000 0.429 45 G N 6.456 115.269 108.800 0.022 0.000 2.437 45 G HA2 0.664 4.624 3.960 0.000 0.000 0.315 45 G HA3 0.664 4.624 3.960 0.000 0.000 0.315 45 G C -0.592 174.326 174.900 0.030 0.000 1.210 45 G CA -0.396 44.719 45.100 0.025 0.000 0.943 45 G HN 0.334 nan 8.290 nan 0.000 0.471 46 L N 1.679 122.920 121.223 0.028 0.000 2.431 46 L HA 0.318 4.658 4.340 0.000 0.000 0.260 46 L C 0.655 177.538 176.870 0.022 0.000 1.098 46 L CA -0.641 54.216 54.840 0.028 0.000 0.800 46 L CB 0.727 42.803 42.059 0.028 0.000 1.210 46 L HN 0.578 nan 8.230 nan 0.000 0.465 47 N N 0.766 119.477 118.700 0.019 0.000 2.664 47 N HA -0.235 4.505 4.740 0.000 0.000 0.253 47 N C -0.345 175.173 175.510 0.014 0.000 0.998 47 N CA 0.658 53.716 53.050 0.013 0.000 0.796 47 N CB -1.474 37.017 38.487 0.006 0.000 0.955 47 N HN 0.357 nan 8.380 nan 0.000 0.545 48 L N -0.010 121.225 121.223 0.019 0.000 2.436 48 L HA 0.359 4.699 4.340 0.000 0.000 0.265 48 L C -1.427 175.452 176.870 0.014 0.000 1.168 48 L CA -1.567 53.285 54.840 0.019 0.000 0.815 48 L CB 0.008 42.084 42.059 0.027 0.000 1.109 48 L HN -0.063 nan 8.230 nan 0.000 0.462 49 P HA 0.109 nan 4.420 nan 0.000 0.274 49 P C -0.716 176.584 177.300 -0.000 0.000 1.256 49 P CA -0.412 62.691 63.100 0.004 0.000 0.795 49 P CB 1.343 33.047 31.700 0.006 0.000 1.038 50 S N -1.282 114.410 115.700 -0.012 0.000 2.465 50 S HA 0.456 4.926 4.470 0.000 0.000 0.186 50 S C 0.570 175.148 174.600 -0.038 0.000 0.839 50 S CA 0.020 58.202 58.200 -0.030 0.000 1.037 50 S CB -0.594 62.571 63.200 -0.058 0.000 1.407 50 S HN 0.898 nan 8.310 nan 0.000 0.396 51 G N 4.459 113.245 108.800 -0.024 0.000 2.698 51 G HA2 -0.426 3.534 3.960 0.000 0.000 0.337 51 G HA3 -0.426 3.534 3.960 0.000 0.000 0.337 51 G C 0.705 175.593 174.900 -0.022 0.000 1.286 51 G CA 1.112 46.199 45.100 -0.021 0.000 1.000 51 G HN 1.259 nan 8.290 nan 0.000 0.547 52 E N 0.094 120.279 120.200 -0.025 0.000 2.502 52 E HA 0.219 4.569 4.350 0.000 0.000 0.194 52 E C 1.862 178.447 176.600 -0.025 0.000 1.062 52 E CA 1.165 57.552 56.400 -0.021 0.000 0.867 52 E CB -0.034 29.655 29.700 -0.017 0.000 0.888 52 E HN 0.442 nan 8.360 nan 0.000 0.510 53 M N 0.599 120.177 119.600 -0.037 0.000 2.333 53 M HA 0.312 4.792 4.480 0.000 0.000 0.257 53 M C 1.300 177.582 176.300 -0.030 0.000 1.078 53 M CA 0.258 55.534 55.300 -0.041 0.000 1.005 53 M CB 0.339 32.893 32.600 -0.076 0.000 1.444 53 M HN 0.189 nan 8.290 nan 0.000 0.496 54 G N 1.649 110.436 108.800 -0.023 0.000 2.684 54 G HA2 -0.326 3.634 3.960 0.000 0.000 0.342 54 G HA3 -0.326 3.634 3.960 0.000 0.000 0.342 54 G C 0.166 175.060 174.900 -0.011 0.000 1.316 54 G CA 0.291 45.383 45.100 -0.014 0.000 0.994 54 G HN 0.492 nan 8.290 nan 0.000 0.541 55 R N 1.411 121.909 120.500 -0.005 0.000 2.489 55 R HA 0.451 4.791 4.340 0.000 0.000 0.287 55 R C 0.352 176.655 176.300 0.004 0.000 1.053 55 R CA 0.984 57.085 56.100 0.001 0.000 1.036 55 R CB 0.440 30.741 30.300 0.002 0.000 0.966 55 R HN 0.771 nan 8.270 nan 0.000 0.432 56 K N 0.704 121.112 120.400 0.013 0.000 2.502 56 K HA 0.384 4.704 4.320 0.000 0.000 0.257 56 K C -1.461 175.162 176.600 0.038 0.000 0.938 56 K CA -1.088 55.214 56.287 0.025 0.000 0.819 56 K CB 1.891 34.406 32.500 0.025 0.000 1.333 56 K HN 0.144 nan 8.250 nan 0.000 0.434 57 D N 0.990 121.418 120.400 0.046 0.000 2.387 57 D HA 0.559 5.199 4.640 0.000 0.000 0.251 57 D C -0.982 175.353 176.300 0.058 0.000 1.141 57 D CA -0.323 53.705 54.000 0.047 0.000 0.987 57 D CB 1.176 42.002 40.800 0.044 0.000 1.116 57 D HN 0.463 nan 8.370 nan 0.000 0.491 58 L N 0.329 121.580 121.223 0.047 0.000 2.641 58 L HA 0.452 4.792 4.340 0.000 0.000 0.261 58 L C -1.938 174.948 176.870 0.027 0.000 0.926 58 L CA -0.273 54.593 54.840 0.043 0.000 0.917 58 L CB 1.120 43.206 42.059 0.044 0.000 1.361 58 L HN 0.376 nan 8.230 nan 0.000 0.417 59 I N 3.683 124.265 120.570 0.021 0.000 2.693 59 I HA 0.604 4.774 4.170 0.000 0.000 0.303 59 I C -0.554 175.558 176.117 -0.007 0.000 1.025 59 I CA -0.724 60.581 61.300 0.009 0.000 1.086 59 I CB 2.054 40.063 38.000 0.015 0.000 1.268 59 I HN 0.517 nan 8.210 nan 0.000 0.440 60 K N 6.475 126.862 120.400 -0.022 0.000 2.615 60 K HA 0.494 4.814 4.320 0.000 0.000 0.249 60 K C -1.437 175.124 176.600 -0.064 0.000 0.977 60 K CA -0.569 55.691 56.287 -0.044 0.000 0.833 60 K CB 2.272 34.748 32.500 -0.039 0.000 1.208 60 K HN 0.469 nan 8.250 nan 0.000 0.443 61 I N 0.880 121.392 120.570 -0.098 0.000 2.537 61 I HA 0.222 4.392 4.170 0.000 0.000 0.276 61 I C 0.123 176.121 176.117 -0.199 0.000 1.063 61 I CA -0.896 60.329 61.300 -0.125 0.000 1.144 61 I CB 0.524 38.456 38.000 -0.114 0.000 1.252 61 I HN 0.632 nan 8.210 nan 0.000 0.480 62 E N 4.700 124.797 120.200 -0.172 0.000 2.418 62 E HA 0.146 4.496 4.350 0.000 0.000 0.261 62 E C -0.087 176.358 176.600 -0.258 0.000 1.070 62 E CA -0.285 55.984 56.400 -0.218 0.000 0.931 62 E CB 0.211 29.820 29.700 -0.152 0.000 0.954 62 E HN 0.538 nan 8.360 nan 0.000 0.439 63 N N -0.601 117.896 118.700 -0.339 0.000 2.800 63 N HA -0.157 4.583 4.740 0.000 0.000 0.250 63 N C -1.286 173.992 175.510 -0.386 0.000 1.078 63 N CA 1.682 54.565 53.050 -0.279 0.000 0.804 63 N CB -1.680 36.744 38.487 -0.106 0.000 1.135 63 N HN 0.622 nan 8.380 nan 0.000 0.565 64 T N 0.126 114.266 114.554 -0.691 0.000 2.886 64 T HA 0.692 5.042 4.350 0.000 0.000 0.292 64 T C -0.769 173.466 174.700 -0.775 0.000 1.012 64 T CA -0.451 61.349 62.100 -0.500 0.000 0.982 64 T CB 1.205 69.931 68.868 -0.236 0.000 1.018 64 T HN 0.062 nan 8.240 nan 0.000 0.451 65 F N 1.631 121.563 119.950 -0.030 0.000 2.529 65 F HA 0.497 5.024 4.527 0.000 0.000 0.320 65 F C 0.219 175.995 175.800 -0.041 0.000 1.118 65 F CA -1.303 56.676 58.000 -0.035 0.000 0.915 65 F CB 1.113 40.091 39.000 -0.037 0.000 1.161 65 F HN 0.239 nan 8.300 nan 0.000 0.445 66 L N 2.737 124.017 121.223 0.095 0.000 2.578 66 L HA 0.021 4.361 4.340 0.000 0.000 0.279 66 L C 0.688 177.559 176.870 0.002 0.000 1.227 66 L CA 0.277 55.122 54.840 0.008 0.000 0.900 66 L CB 0.299 42.337 42.059 -0.036 0.000 1.144 66 L HN 0.698 nan 8.230 nan 0.000 0.496 67 S N 2.396 118.074 115.700 -0.036 0.000 2.573 67 S HA -0.003 4.467 4.470 0.000 0.000 0.277 67 S C 0.943 175.505 174.600 -0.063 0.000 1.346 67 S CA -0.707 57.470 58.200 -0.039 0.000 1.034 67 S CB 1.081 64.252 63.200 -0.048 0.000 0.879 67 S HN 0.610 nan 8.310 nan 0.000 0.528 68 E N 2.369 122.541 120.200 -0.047 0.000 2.144 68 E HA -0.270 4.080 4.350 0.000 0.000 0.243 68 E C 0.920 177.478 176.600 -0.071 0.000 1.043 68 E CA 2.465 58.835 56.400 -0.050 0.000 0.952 68 E CB -0.356 29.321 29.700 -0.039 0.000 0.849 68 E HN 0.729 nan 8.360 nan 0.000 0.522 69 D N 0.156 120.511 120.400 -0.075 0.000 2.390 69 D HA -0.074 4.566 4.640 0.000 0.000 0.235 69 D C 1.526 177.733 176.300 -0.155 0.000 1.040 69 D CA 0.192 54.138 54.000 -0.090 0.000 0.923 69 D CB 0.092 40.853 40.800 -0.065 0.000 0.886 69 D HN 0.143 nan 8.370 nan 0.000 0.532 70 Q N -0.104 119.572 119.800 -0.206 0.000 2.079 70 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 70 Q C 2.291 178.077 176.000 -0.356 0.000 0.974 70 Q CA 0.800 56.365 55.803 -0.395 0.000 0.840 70 Q CB -0.235 28.271 28.738 -0.388 0.000 0.898 70 Q HN 0.307 nan 8.270 nan 0.000 0.430 71 V N 1.923 121.725 119.914 -0.187 0.000 2.427 71 V HA -0.217 3.903 4.120 0.000 0.000 0.248 71 V C 1.817 177.860 176.094 -0.085 0.000 1.051 71 V CA 1.809 64.046 62.300 -0.104 0.000 1.048 71 V CB -0.507 31.281 31.823 -0.059 0.000 0.666 71 V HN 0.274 nan 8.190 nan 0.000 0.456 72 D N -0.545 119.797 120.400 -0.096 0.000 2.144 72 D HA -0.176 4.464 4.640 0.000 0.000 0.200 72 D C 2.230 178.472 176.300 -0.097 0.000 0.978 72 D CA 1.066 55.019 54.000 -0.078 0.000 0.833 72 D CB -0.069 40.692 40.800 -0.066 0.000 0.961 72 D HN 0.437 nan 8.370 nan 0.000 0.470 73 Q N 0.222 119.938 119.800 -0.141 0.000 2.167 73 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 73 Q C 2.014 177.981 176.000 -0.055 0.000 0.970 73 Q CA 0.423 56.140 55.803 -0.143 0.000 0.855 73 Q CB -0.021 28.603 28.738 -0.190 0.000 0.911 73 Q HN 0.192 nan 8.270 nan 0.000 0.438 74 L N 0.054 121.293 121.223 0.027 0.000 2.610 74 L HA 0.082 4.422 4.340 0.000 0.000 0.232 74 L C 1.520 178.453 176.870 0.105 0.000 1.149 74 L CA 0.704 55.696 54.840 0.253 0.000 0.872 74 L CB -0.163 42.032 42.059 0.227 0.000 0.992 74 L HN 0.031 nan 8.230 nan 0.000 0.447 75 A N -0.626 122.192 122.820 -0.003 0.000 1.861 75 A HA 0.016 4.336 4.320 0.000 0.000 0.212 75 A C 2.061 179.627 177.584 -0.030 0.000 1.199 75 A CA 1.101 53.130 52.037 -0.014 0.000 0.613 75 A CB -0.572 18.403 19.000 -0.041 0.000 0.846 75 A HN 0.381 nan 8.150 nan 0.000 0.446 76 L N -1.385 119.770 121.223 -0.112 0.000 2.079 76 L HA -0.233 4.107 4.340 0.000 0.000 0.210 76 L C 2.403 179.316 176.870 0.073 0.000 1.081 76 L CA 1.563 56.344 54.840 -0.099 0.000 0.752 76 L CB -0.615 41.317 42.059 -0.211 0.000 0.896 76 L HN 0.586 nan 8.230 nan 0.000 0.433 77 Y N -0.990 119.368 120.300 0.096 0.000 2.517 77 Y HA 0.275 4.825 4.550 0.000 0.000 0.281 77 Y C 0.986 176.922 175.900 0.061 0.000 1.125 77 Y CA -0.194 57.946 58.100 0.067 0.000 1.283 77 Y CB 0.255 38.730 38.460 0.025 0.000 1.042 77 Y HN 0.138 nan 8.280 nan 0.000 0.547 78 A N 0.399 123.338 122.820 0.198 0.000 3.044 78 A HA 0.240 4.560 4.320 0.000 0.000 0.289 78 A C -2.181 175.463 177.584 0.100 0.000 1.236 78 A CA -0.895 51.226 52.037 0.140 0.000 0.871 78 A CB 0.118 19.206 19.000 0.147 0.000 1.424 78 A HN -0.088 nan 8.150 nan 0.000 0.564 79 P HA -0.268 nan 4.420 nan 0.000 0.216 79 P C 1.108 178.439 177.300 0.052 0.000 1.154 79 P CA 1.761 64.886 63.100 0.042 0.000 0.865 79 P CB 0.190 31.904 31.700 0.023 0.000 0.789 80 Q N -0.382 119.459 119.800 0.069 0.000 2.425 80 Q HA 0.194 4.534 4.340 0.000 0.000 0.204 80 Q C 0.962 177.041 176.000 0.132 0.000 0.933 80 Q CA 0.145 56.000 55.803 0.088 0.000 0.939 80 Q CB -0.903 27.880 28.738 0.075 0.000 1.044 80 Q HN 0.093 nan 8.270 nan 0.000 0.513 81 A N 1.500 124.390 122.820 0.116 0.000 2.492 81 A HA 0.372 4.692 4.320 0.000 0.000 0.236 81 A C -0.157 177.460 177.584 0.054 0.000 1.078 81 A CA 0.443 52.549 52.037 0.115 0.000 0.773 81 A CB 0.212 19.276 19.000 0.106 0.000 1.023 81 A HN 0.299 nan 8.150 nan 0.000 0.504 82 T N 0.506 115.043 114.554 -0.029 0.000 2.921 82 T HA 0.498 4.848 4.350 0.000 0.000 0.297 82 T C -0.769 173.883 174.700 -0.080 0.000 1.013 82 T CA -0.446 61.599 62.100 -0.091 0.000 0.990 82 T CB 1.438 70.161 68.868 -0.243 0.000 1.023 82 T HN 0.513 nan 8.240 nan 0.000 0.447 83 V N 4.071 123.960 119.914 -0.042 0.000 2.394 83 V HA 0.462 4.582 4.120 0.000 0.000 0.282 83 V C -0.278 175.801 176.094 -0.026 0.000 1.031 83 V CA -0.912 61.374 62.300 -0.023 0.000 0.881 83 V CB 1.101 32.923 31.823 -0.002 0.000 0.982 83 V HN 0.780 nan 8.190 nan 0.000 0.451 84 N N 4.703 123.389 118.700 -0.023 0.000 2.443 84 N HA 0.422 5.162 4.740 0.000 0.000 0.269 84 N C -0.542 174.981 175.510 0.021 0.000 0.985 84 N CA -0.571 52.471 53.050 -0.013 0.000 0.921 84 N CB 2.106 40.573 38.487 -0.034 0.000 1.195 84 N HN 0.563 nan 8.380 nan 0.000 0.492 85 R N 1.860 122.392 120.500 0.053 0.000 2.221 85 R HA 0.435 4.775 4.340 0.000 0.000 0.327 85 R C -0.174 176.194 176.300 0.113 0.000 1.033 85 R CA -0.577 55.602 56.100 0.131 0.000 0.887 85 R CB 0.870 31.247 30.300 0.130 0.000 1.057 85 R HN 0.377 nan 8.270 nan 0.000 0.455 86 I N 1.553 122.207 120.570 0.139 0.000 2.707 86 I HA 0.316 4.486 4.170 0.000 0.000 0.309 86 I C -0.389 175.804 176.117 0.126 0.000 1.001 86 I CA -0.247 61.100 61.300 0.079 0.000 1.129 86 I CB 1.795 39.790 38.000 -0.008 0.000 1.308 86 I HN 0.539 nan 8.210 nan 0.000 0.466 87 D N 2.919 123.345 120.400 0.044 0.000 2.746 87 D HA 0.181 4.821 4.640 0.000 0.000 0.211 87 D C -0.568 175.736 176.300 0.007 0.000 1.242 87 D CA -0.242 53.773 54.000 0.026 0.000 0.790 87 D CB 0.701 41.526 40.800 0.041 0.000 1.744 87 D HN 0.473 nan 8.370 nan 0.000 0.520 88 N N 3.334 122.020 118.700 -0.023 0.000 2.740 88 N HA -0.276 4.464 4.740 0.000 0.000 0.248 88 N C -0.645 175.029 175.510 0.273 0.000 1.062 88 N CA 1.296 54.424 53.050 0.130 0.000 0.704 88 N CB -1.215 37.351 38.487 0.132 0.000 0.968 88 N HN 0.691 nan 8.380 nan 0.000 0.547 89 Y N -2.777 117.540 120.300 0.027 0.000 3.721 89 Y HA -0.293 4.257 4.550 -0.000 0.000 0.218 89 Y C 0.552 176.461 175.900 0.015 0.000 1.188 89 Y CA 1.274 59.384 58.100 0.016 0.000 1.607 89 Y CB -1.314 37.157 38.460 0.018 0.000 1.496 89 Y HN 0.224 nan 8.280 nan 0.000 0.626 90 E N -0.481 119.775 120.200 0.093 0.000 2.288 90 E HA 0.501 4.851 4.350 0.000 0.000 0.268 90 E C -0.106 176.518 176.600 0.041 0.000 0.885 90 E CA -0.845 55.597 56.400 0.070 0.000 0.767 90 E CB 2.071 31.813 29.700 0.070 0.000 1.220 90 E HN -0.086 nan 8.360 nan 0.000 0.427 91 V N 2.937 122.871 119.914 0.034 0.000 3.111 91 V HA -0.049 4.071 4.120 0.000 0.000 0.381 91 V C 1.849 177.955 176.094 0.021 0.000 1.387 91 V CA 0.290 62.604 62.300 0.023 0.000 1.550 91 V CB -1.276 30.556 31.823 0.014 0.000 1.305 91 V HN 0.568 nan 8.190 nan 0.000 0.494 92 V N -1.167 118.762 119.914 0.025 0.000 2.909 92 V HA -0.030 4.090 4.120 0.000 0.000 0.265 92 V C 1.098 177.194 176.094 0.004 0.000 1.128 92 V CA 1.583 63.891 62.300 0.013 0.000 1.149 92 V CB -0.981 30.847 31.823 0.007 0.000 0.725 92 V HN 0.649 nan 8.190 nan 0.000 0.511 93 G N -0.099 108.708 108.800 0.012 0.000 2.919 93 G HA2 0.392 4.352 3.960 0.000 0.000 0.303 93 G HA3 0.392 4.352 3.960 0.000 0.000 0.303 93 G C -0.657 174.247 174.900 0.007 0.000 1.611 93 G CA -0.734 44.369 45.100 0.005 0.000 0.876 93 G HN 0.262 nan 8.290 nan 0.000 0.481 94 K N 1.134 121.534 120.400 -0.000 0.000 2.276 94 K HA 0.587 4.907 4.320 0.000 0.000 0.283 94 K C -0.281 176.314 176.600 -0.008 0.000 1.044 94 K CA -0.017 56.266 56.287 -0.007 0.000 0.944 94 K CB 1.003 33.498 32.500 -0.008 0.000 1.012 94 K HN 0.360 nan 8.250 nan 0.000 0.472 95 S N 2.378 118.072 115.700 -0.012 0.000 2.575 95 S HA 0.383 4.853 4.470 0.000 0.000 0.278 95 S C -1.123 173.470 174.600 -0.012 0.000 1.139 95 S CA -0.851 57.343 58.200 -0.010 0.000 0.954 95 S CB 1.679 64.874 63.200 -0.008 0.000 1.054 95 S HN 0.424 nan 8.310 nan 0.000 0.483 96 R N 3.170 123.666 120.500 -0.007 0.000 2.540 96 R HA 0.692 5.032 4.340 0.000 0.000 0.287 96 R C -2.553 173.745 176.300 -0.003 0.000 0.980 96 R CA -1.796 54.303 56.100 -0.001 0.000 0.966 96 R CB 0.404 30.708 30.300 0.005 0.000 1.106 96 R HN 0.387 nan 8.270 nan 0.000 0.480 97 P HA 0.396 nan 4.420 nan 0.000 0.290 97 P C -1.085 176.210 177.300 -0.009 0.000 1.275 97 P CA -0.535 62.562 63.100 -0.006 0.000 0.841 97 P CB 1.788 33.488 31.700 -0.000 0.000 1.042 98 S N 1.369 117.059 115.700 -0.017 0.000 2.503 98 S HA 0.374 4.844 4.470 0.000 0.000 0.301 98 S C 0.122 174.706 174.600 -0.028 0.000 1.087 98 S CA -0.688 57.501 58.200 -0.019 0.000 1.042 98 S CB 0.822 64.012 63.200 -0.018 0.000 1.043 98 S HN 0.385 nan 8.310 nan 0.000 0.489 99 L N 5.348 126.552 121.223 -0.031 0.000 2.513 99 L HA 0.211 4.551 4.340 0.000 0.000 0.272 99 L C -1.515 175.337 176.870 -0.030 0.000 1.187 99 L CA -1.097 53.720 54.840 -0.039 0.000 0.895 99 L CB 0.512 42.543 42.059 -0.046 0.000 1.147 99 L HN 0.453 nan 8.230 nan 0.000 0.483 100 P HA 0.118 nan 4.420 nan 0.000 0.289 100 P C -0.163 177.131 177.300 -0.010 0.000 1.299 100 P CA -0.375 62.712 63.100 -0.021 0.000 0.766 100 P CB 0.873 32.559 31.700 -0.024 0.000 1.226 101 E N -0.998 119.198 120.200 -0.006 0.000 2.158 101 E HA -0.040 4.310 4.350 0.000 0.000 0.191 101 E C 0.651 177.260 176.600 0.015 0.000 0.982 101 E CA 0.920 57.320 56.400 0.000 0.000 0.823 101 E CB 0.005 29.702 29.700 -0.006 0.000 0.766 101 E HN 0.410 nan 8.360 nan 0.000 0.468 102 R N -0.192 120.319 120.500 0.019 0.000 2.594 102 R HA 0.338 4.678 4.340 0.000 0.000 0.265 102 R C -1.415 174.918 176.300 0.056 0.000 1.070 102 R CA -0.688 55.440 56.100 0.046 0.000 0.909 102 R CB 0.673 30.987 30.300 0.025 0.000 1.243 102 R HN -0.191 nan 8.270 nan 0.000 0.455 103 I N 2.432 123.069 120.570 0.112 0.000 2.307 103 I HA 0.305 4.475 4.170 0.000 0.000 0.289 103 I C -0.618 175.592 176.117 0.154 0.000 1.021 103 I CA -0.649 60.715 61.300 0.108 0.000 1.224 103 I CB 0.747 38.804 38.000 0.096 0.000 1.376 103 I HN 0.651 nan 8.210 nan 0.000 0.470 104 D N 4.867 125.326 120.400 0.098 0.000 2.210 104 D HA 0.207 4.847 4.640 0.000 0.000 0.249 104 D C 1.081 177.451 176.300 0.117 0.000 1.062 104 D CA 0.109 54.168 54.000 0.098 0.000 0.891 104 D CB 0.695 41.526 40.800 0.053 0.000 1.186 104 D HN 0.645 nan 8.370 nan 0.000 0.432 105 N N -0.302 118.477 118.700 0.131 0.000 2.656 105 N HA -0.322 4.418 4.740 0.000 0.000 0.244 105 N C 0.551 176.149 175.510 0.146 0.000 1.151 105 N CA 1.477 54.607 53.050 0.133 0.000 0.865 105 N CB -1.230 37.315 38.487 0.096 0.000 1.177 105 N HN 0.255 nan 8.380 nan 0.000 0.586 106 V N -0.489 119.521 119.914 0.160 0.000 2.492 106 V HA 0.294 4.414 4.120 0.000 0.000 0.241 106 V C 1.166 177.364 176.094 0.173 0.000 1.041 106 V CA 0.550 62.949 62.300 0.165 0.000 1.057 106 V CB -0.084 31.845 31.823 0.177 0.000 0.711 106 V HN 0.342 nan 8.190 nan 0.000 0.468 107 L N 0.456 121.785 121.223 0.177 0.000 2.476 107 L HA 0.288 4.628 4.340 0.000 0.000 0.255 107 L C -0.465 176.537 176.870 0.219 0.000 1.218 107 L CA 0.024 54.933 54.840 0.115 0.000 0.819 107 L CB 0.804 42.791 42.059 -0.120 0.000 1.119 107 L HN -0.044 nan 8.230 nan 0.000 0.485 108 V N 0.626 120.635 119.914 0.159 0.000 2.482 108 V HA 0.116 4.236 4.120 0.000 0.000 0.295 108 V C -0.201 176.065 176.094 0.286 0.000 1.026 108 V CA -0.770 61.682 62.300 0.253 0.000 0.856 108 V CB 1.658 33.582 31.823 0.169 0.000 1.001 108 V HN 0.896 nan 8.190 nan 0.000 0.424 109 C N 8.033 127.624 119.300 0.484 0.000 2.538 109 C HA 0.127 4.587 4.460 0.000 0.000 0.408 109 C C -0.450 174.689 174.990 0.248 0.000 1.421 109 C CA -0.305 58.999 59.018 0.476 0.000 1.642 109 C CB 0.517 28.481 27.740 0.374 0.000 2.553 109 C HN 0.797 nan 8.230 nan 0.000 0.604 110 P HA -0.032 nan 4.420 nan 0.000 0.225 110 P C -0.004 177.256 177.300 -0.066 0.000 1.156 110 P CA 0.798 63.731 63.100 -0.279 0.000 0.787 110 P CB -0.136 31.075 31.700 -0.816 0.000 0.802 111 N N 0.006 118.787 118.700 0.134 0.000 2.416 111 N HA -0.024 4.716 4.740 0.000 0.000 0.265 111 N C 1.110 176.795 175.510 0.292 0.000 1.195 111 N CA 0.375 53.581 53.050 0.260 0.000 0.943 111 N CB 0.346 39.050 38.487 0.362 0.000 1.115 111 N HN -0.051 nan 8.380 nan 0.000 0.481 112 S N 3.234 119.026 115.700 0.153 0.000 2.382 112 S HA -0.185 4.285 4.470 0.000 0.000 0.228 112 S C 1.373 176.090 174.600 0.194 0.000 1.027 112 S CA 0.958 59.209 58.200 0.085 0.000 0.991 112 S CB -0.264 62.944 63.200 0.015 0.000 0.823 112 S HN 0.635 nan 8.310 nan 0.000 0.469 113 N N 0.751 119.546 118.700 0.159 0.000 2.434 113 N HA 0.084 4.824 4.740 0.000 0.000 0.196 113 N C -0.221 175.366 175.510 0.128 0.000 1.183 113 N CA -0.155 52.970 53.050 0.126 0.000 0.849 113 N CB -0.507 38.033 38.487 0.089 0.000 0.992 113 N HN 0.554 nan 8.380 nan 0.000 0.460 114 C N 0.358 119.763 119.300 0.175 0.000 2.576 114 C HA 0.222 4.682 4.460 0.000 0.000 0.401 114 C C 2.158 177.106 174.990 -0.070 0.000 1.314 114 C CA -0.877 58.168 59.018 0.046 0.000 1.855 114 C CB -1.312 26.431 27.740 0.005 0.000 2.537 114 C HN 0.503 nan 8.230 nan 0.000 0.578 115 I N 5.068 125.581 120.570 -0.095 0.000 2.657 115 I HA -0.134 4.036 4.170 0.000 0.000 0.261 115 I C 2.379 178.332 176.117 -0.274 0.000 1.212 115 I CA 2.243 63.452 61.300 -0.151 0.000 1.453 115 I CB 0.015 37.920 38.000 -0.159 0.000 1.092 115 I HN 0.909 nan 8.210 nan 0.000 0.452 116 S N -0.591 114.872 115.700 -0.396 0.000 2.368 116 S HA -0.238 4.232 4.470 0.000 0.000 0.224 116 S C 2.095 176.528 174.600 -0.277 0.000 1.029 116 S CA 1.198 59.146 58.200 -0.420 0.000 0.988 116 S CB -0.848 62.138 63.200 -0.358 0.000 0.838 116 S HN 0.537 nan 8.310 nan 0.000 0.462 117 H N 2.506 121.557 119.070 -0.032 0.000 2.289 117 H HA -0.002 4.554 4.556 0.000 0.000 0.296 117 H C 2.687 178.000 175.328 -0.025 0.000 1.091 117 H CA 1.696 57.737 56.048 -0.011 0.000 1.274 117 H CB -1.156 28.607 29.762 0.003 0.000 1.364 117 H HN 0.607 nan 8.280 nan 0.000 0.490 118 A N 1.968 124.827 122.820 0.065 0.000 1.840 118 A HA -0.086 4.234 4.320 0.000 0.000 0.214 118 A C 1.281 178.853 177.584 -0.021 0.000 1.198 118 A CA 0.588 52.637 52.037 0.020 0.000 0.608 118 A CB -0.063 18.942 19.000 0.008 0.000 0.839 118 A HN 0.234 nan 8.150 nan 0.000 0.443 119 E N 0.459 120.617 120.200 -0.070 0.000 2.392 119 E HA 0.218 4.568 4.350 0.000 0.000 0.259 119 E C -2.324 174.229 176.600 -0.079 0.000 1.108 119 E CA -1.994 54.355 56.400 -0.085 0.000 0.916 119 E CB -0.040 29.580 29.700 -0.133 0.000 0.989 119 E HN 0.263 nan 8.360 nan 0.000 0.432 120 P HA 0.055 nan 4.420 nan 0.000 0.244 120 P C -0.580 176.699 177.300 -0.036 0.000 1.769 120 P CA 0.048 63.129 63.100 -0.032 0.000 1.102 120 P CB -0.228 31.462 31.700 -0.016 0.000 1.937 121 V N -1.190 118.693 119.914 -0.051 0.000 3.049 121 V HA 0.514 4.634 4.120 0.000 0.000 0.309 121 V C -0.006 176.113 176.094 0.042 0.000 1.148 121 V CA -1.065 61.227 62.300 -0.013 0.000 0.990 121 V CB 1.841 33.631 31.823 -0.054 0.000 1.039 121 V HN 0.082 nan 8.190 nan 0.000 0.430 122 S N 2.726 118.482 115.700 0.093 0.000 2.455 122 S HA 0.365 4.835 4.470 0.000 0.000 0.278 122 S C 0.594 175.290 174.600 0.160 0.000 1.216 122 S CA -0.162 58.102 58.200 0.107 0.000 1.055 122 S CB 0.376 63.627 63.200 0.085 0.000 0.939 122 S HN 1.223 nan 8.310 nan 0.000 0.494 123 S N 3.175 118.969 115.700 0.157 0.000 2.552 123 S HA 0.284 4.754 4.470 0.000 0.000 0.289 123 S C 0.137 174.800 174.600 0.104 0.000 1.304 123 S CA -0.678 57.620 58.200 0.163 0.000 1.063 123 S CB 0.781 64.127 63.200 0.243 0.000 0.848 123 S HN 0.548 nan 8.310 nan 0.000 0.499 124 S N 2.012 117.658 115.700 -0.091 0.000 2.557 124 S HA 0.706 5.176 4.470 0.000 0.000 0.291 124 S C -1.506 172.916 174.600 -0.296 0.000 1.116 124 S CA -0.804 57.340 58.200 -0.094 0.000 0.992 124 S CB 0.203 63.324 63.200 -0.132 0.000 1.028 124 S HN 0.560 nan 8.310 nan 0.000 0.484 125 F N 2.672 122.632 119.950 0.018 0.000 2.507 125 F HA 0.675 5.202 4.527 -0.000 0.000 0.325 125 F C 0.564 176.370 175.800 0.010 0.000 1.116 125 F CA -0.665 57.353 58.000 0.030 0.000 0.930 125 F CB 1.931 40.974 39.000 0.072 0.000 1.146 125 F HN 0.738 nan 8.300 nan 0.000 0.447 126 A N 2.930 125.841 122.820 0.151 0.000 2.409 126 A HA 0.606 4.926 4.320 0.000 0.000 0.262 126 A C -0.689 176.968 177.584 0.121 0.000 1.113 126 A CA -0.439 51.649 52.037 0.086 0.000 0.790 126 A CB 0.287 19.306 19.000 0.032 0.000 1.046 126 A HN 0.544 nan 8.150 nan 0.000 0.496 127 V N 3.900 123.859 119.914 0.075 0.000 2.333 127 V HA 0.433 4.553 4.120 0.000 0.000 0.274 127 V C 0.442 176.554 176.094 0.031 0.000 1.028 127 V CA -0.375 61.959 62.300 0.056 0.000 0.851 127 V CB 0.781 32.622 31.823 0.029 0.000 1.000 127 V HN 0.903 nan 8.190 nan 0.000 0.456 128 R N 4.542 125.063 120.500 0.035 0.000 2.337 128 R HA 0.345 4.685 4.340 0.000 0.000 0.319 128 R C 0.175 176.483 176.300 0.014 0.000 0.954 128 R CA -0.661 55.451 56.100 0.020 0.000 0.840 128 R CB 0.806 31.120 30.300 0.024 0.000 1.164 128 R HN 0.642 nan 8.270 nan 0.000 0.472 129 K N 5.621 126.021 120.400 -0.000 0.000 2.199 129 K HA 0.002 4.322 4.320 0.000 0.000 0.226 129 K C -0.342 176.259 176.600 0.002 0.000 1.237 129 K CA -0.089 56.192 56.287 -0.010 0.000 1.170 129 K CB 0.045 32.534 32.500 -0.018 0.000 1.418 129 K HN 0.524 nan 8.250 nan 0.000 0.255 130 R N 2.856 123.364 120.500 0.014 0.000 2.357 130 R HA 0.021 4.361 4.340 0.000 0.000 0.330 130 R C 0.667 176.979 176.300 0.020 0.000 1.102 130 R CA 0.693 56.805 56.100 0.020 0.000 0.974 130 R CB -0.078 30.241 30.300 0.031 0.000 1.002 130 R HN 0.683 nan 8.270 nan 0.000 0.463 131 A N 4.817 127.645 122.820 0.013 0.000 5.101 131 A HA -0.430 3.890 4.320 0.000 0.000 0.360 131 A C 0.834 178.425 177.584 0.013 0.000 1.612 131 A CA 2.347 54.392 52.037 0.013 0.000 0.689 131 A CB -1.477 17.533 19.000 0.018 0.000 1.522 131 A HN 0.883 nan 8.150 nan 0.000 0.416 132 N N -0.634 118.080 118.700 0.024 0.000 2.166 132 N HA 0.236 4.976 4.740 0.000 0.000 0.213 132 N C -0.561 174.983 175.510 0.056 0.000 1.222 132 N CA 0.538 53.605 53.050 0.028 0.000 0.900 132 N CB 0.798 39.304 38.487 0.032 0.000 1.055 132 N HN 0.560 nan 8.380 nan 0.000 0.515 133 D N 1.206 121.655 120.400 0.082 0.000 2.454 133 D HA 0.177 4.817 4.640 0.000 0.000 0.225 133 D C -0.543 175.851 176.300 0.156 0.000 1.081 133 D CA -0.674 53.430 54.000 0.173 0.000 0.864 133 D CB 0.377 41.263 40.800 0.144 0.000 1.040 133 D HN -0.059 nan 8.370 nan 0.000 0.517 134 I N 2.457 123.081 120.570 0.089 0.000 2.919 134 I HA -0.025 4.145 4.170 0.000 0.000 0.299 134 I C 1.022 177.219 176.117 0.134 0.000 1.221 134 I CA 0.346 61.649 61.300 0.005 0.000 1.424 134 I CB 0.043 37.920 38.000 -0.205 0.000 1.358 134 I HN 0.331 nan 8.210 nan 0.000 0.551 135 A N 7.974 130.847 122.820 0.088 0.000 2.328 135 A HA 0.694 5.014 4.320 0.000 0.000 0.284 135 A C -0.359 177.297 177.584 0.120 0.000 1.160 135 A CA -0.475 51.622 52.037 0.100 0.000 0.818 135 A CB 0.252 19.287 19.000 0.060 0.000 1.087 135 A HN 0.677 nan 8.150 nan 0.000 0.504 136 L N 2.222 123.547 121.223 0.169 0.000 2.349 136 L HA 0.480 4.820 4.340 0.000 0.000 0.278 136 L C -0.118 176.946 176.870 0.322 0.000 0.996 136 L CA -0.629 54.358 54.840 0.246 0.000 0.825 136 L CB 2.002 44.174 42.059 0.188 0.000 1.243 136 L HN 0.796 nan 8.230 nan 0.000 0.412 137 K N 2.479 123.064 120.400 0.309 0.000 2.206 137 K HA 0.366 4.686 4.320 0.000 0.000 0.264 137 K C -0.866 175.813 176.600 0.132 0.000 0.967 137 K CA -0.378 56.012 56.287 0.172 0.000 0.844 137 K CB 1.601 34.124 32.500 0.038 0.000 1.099 137 K HN 0.591 nan 8.250 nan 0.000 0.441 138 C N 5.879 125.180 119.300 0.001 0.000 2.482 138 C HA 0.201 4.661 4.460 0.000 0.000 0.378 138 C C 1.631 176.439 174.990 -0.304 0.000 1.284 138 C CA -0.356 58.445 59.018 -0.362 0.000 1.826 138 C CB -0.542 27.156 27.740 -0.071 0.000 2.473 138 C HN 1.128 nan 8.230 nan 0.000 0.562 139 K N 3.548 123.673 120.400 -0.458 0.000 2.211 139 K HA -0.159 4.161 4.320 0.000 0.000 0.204 139 K C 0.539 176.851 176.600 -0.481 0.000 1.047 139 K CA 2.094 58.103 56.287 -0.463 0.000 0.935 139 K CB -0.079 32.048 32.500 -0.621 0.000 0.728 139 K HN 0.883 nan 8.250 nan 0.000 0.452 140 Y N 0.070 120.271 120.300 -0.165 0.000 2.222 140 Y HA -0.050 4.500 4.550 0.000 0.000 0.290 140 Y C 2.641 178.496 175.900 -0.074 0.000 1.123 140 Y CA 0.800 58.834 58.100 -0.109 0.000 1.120 140 Y CB -0.597 37.793 38.460 -0.116 0.000 1.060 140 Y HN 0.331 nan 8.280 nan 0.000 0.508 141 C N 0.033 119.395 119.300 0.104 0.000 2.576 141 C HA 0.208 4.668 4.460 0.000 0.000 0.267 141 C C 1.102 176.100 174.990 0.014 0.000 1.364 141 C CA 0.007 59.066 59.018 0.069 0.000 1.723 141 C CB -1.539 26.263 27.740 0.104 0.000 1.778 141 C HN 0.703 nan 8.230 nan 0.000 0.572 142 E N -0.334 119.850 120.200 -0.027 0.000 3.426 142 E HA -0.216 4.134 4.350 0.000 0.000 0.291 142 E C 0.111 176.659 176.600 -0.086 0.000 0.898 142 E CA 0.908 57.273 56.400 -0.058 0.000 0.970 142 E CB -0.631 29.041 29.700 -0.045 0.000 1.489 142 E HN 0.744 nan 8.360 nan 0.000 0.461 143 K N 0.704 121.042 120.400 -0.103 0.000 2.180 143 K HA 0.239 4.559 4.320 0.000 0.000 0.251 143 K C 0.134 176.471 176.600 -0.438 0.000 1.014 143 K CA 0.186 56.309 56.287 -0.273 0.000 0.913 143 K CB 0.822 33.152 32.500 -0.284 0.000 1.008 143 K HN 0.083 nan 8.250 nan 0.000 0.490 144 E N 1.029 120.851 120.200 -0.629 0.000 2.256 144 E HA 0.444 4.794 4.350 0.000 0.000 0.267 144 E C -1.408 174.729 176.600 -0.771 0.000 0.892 144 E CA -0.564 55.548 56.400 -0.480 0.000 0.775 144 E CB 1.051 30.634 29.700 -0.195 0.000 1.207 144 E HN 0.273 nan 8.360 nan 0.000 0.420 145 F N 0.330 120.344 119.950 0.108 0.000 2.626 145 F HA 0.260 4.787 4.527 0.000 0.000 0.311 145 F C 0.216 176.052 175.800 0.061 0.000 1.088 145 F CA -1.123 56.923 58.000 0.076 0.000 0.949 145 F CB 1.960 41.005 39.000 0.075 0.000 1.322 145 F HN 0.252 nan 8.300 nan 0.000 0.461 146 S N 0.404 116.257 115.700 0.254 0.000 2.531 146 S HA 0.054 4.524 4.470 0.000 0.000 0.279 146 S C 1.249 175.913 174.600 0.107 0.000 1.305 146 S CA -0.090 58.198 58.200 0.147 0.000 1.058 146 S CB 0.000 63.245 63.200 0.074 0.000 0.899 146 S HN 0.823 nan 8.310 nan 0.000 0.493 147 H N 4.887 123.996 119.070 0.066 0.000 2.362 147 H HA -0.241 4.315 4.556 0.000 0.000 0.294 147 H C 1.529 176.867 175.328 0.017 0.000 1.113 147 H CA 2.650 58.715 56.048 0.029 0.000 1.253 147 H CB -0.738 29.036 29.762 0.021 0.000 1.363 147 H HN 0.795 nan 8.280 nan 0.000 0.494 148 N N 0.822 119.081 118.700 -0.734 0.000 2.166 148 N HA -0.143 4.597 4.740 0.000 0.000 0.186 148 N C 1.766 177.158 175.510 -0.196 0.000 1.019 148 N CA 1.452 54.223 53.050 -0.464 0.000 0.856 148 N CB -0.713 37.511 38.487 -0.439 0.000 0.993 148 N HN 0.303 nan 8.380 nan 0.000 0.426 149 V N 0.374 120.206 119.914 -0.136 0.000 2.332 149 V HA -0.196 3.924 4.120 0.000 0.000 0.248 149 V C 2.291 178.298 176.094 -0.146 0.000 1.055 149 V CA 1.392 63.631 62.300 -0.102 0.000 1.038 149 V CB -0.507 31.291 31.823 -0.042 0.000 0.651 149 V HN 0.282 nan 8.190 nan 0.000 0.450 150 V N -0.958 118.869 119.914 -0.145 0.000 2.667 150 V HA -0.012 4.108 4.120 0.000 0.000 0.252 150 V C 1.287 177.309 176.094 -0.120 0.000 1.065 150 V CA 0.833 63.015 62.300 -0.195 0.000 1.083 150 V CB -0.176 31.501 31.823 -0.244 0.000 0.692 150 V HN 0.366 nan 8.190 nan 0.000 0.468 151 L N 2.081 123.260 121.223 -0.074 0.000 2.466 151 L HA 0.431 4.771 4.340 0.000 0.000 0.248 151 L C 0.485 177.339 176.870 -0.026 0.000 1.240 151 L CA 0.027 54.868 54.840 0.003 0.000 1.180 151 L CB 0.110 42.216 42.059 0.078 0.000 1.413 151 L HN 0.272 nan 8.230 nan 0.000 0.406 152 A N 4.550 127.345 122.820 -0.042 0.000 2.650 152 A HA 0.462 4.782 4.320 0.000 0.000 0.320 152 A C 0.375 177.917 177.584 -0.070 0.000 1.466 152 A CA -0.153 51.850 52.037 -0.057 0.000 1.099 152 A CB -0.062 18.903 19.000 -0.058 0.000 1.136 152 A HN 0.906 nan 8.150 nan 0.000 0.532 153 N N 0.000 118.643 118.700 -0.095 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 52.933 53.050 -0.195 0.000 0.885 153 N CB 0.000 38.365 38.487 -0.203 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667