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 2b3j_1_D DATA FIRST_RESID 3 DATA SEQUENCE NDIYFMTLAI EEAKKAAQLG EVPIGAIITK DDEVIARAHN LRETLQQPTA DATA SEQUENCE HAEHIAIERA AKVLGSWRLE GCTLYVTLEP CVMCAGTIVM SRIPRVVYGA DATA SEQUENCE DDPKGGCSGS LMNLLQQSNF NHRAIVDKGV LKEACSTLLT TFFKNLRANK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.475 175.510 -0.058 0.000 1.280 3 N CA 0.000 52.995 53.050 -0.091 0.000 0.885 3 N CB 0.000 38.501 38.487 0.023 0.000 1.341 4 D N 0.934 121.420 120.400 0.144 0.000 2.218 4 D HA 0.172 4.812 4.640 -0.000 0.000 0.204 4 D C 2.252 178.620 176.300 0.113 0.000 0.976 4 D CA 1.875 56.051 54.000 0.292 0.000 0.853 4 D CB -0.136 40.887 40.800 0.372 0.000 0.939 4 D HN 0.841 nan 8.370 nan 0.000 0.481 5 I N -0.255 120.344 120.570 0.049 0.000 2.439 5 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 5 I C 2.265 178.365 176.117 -0.028 0.000 1.139 5 I CA 1.194 62.508 61.300 0.023 0.000 1.438 5 I CB -1.411 36.603 38.000 0.023 0.000 1.085 5 I HN 0.096 nan 8.210 nan 0.000 0.427 6 Y N 0.600 120.760 120.300 -0.233 0.000 2.133 6 Y HA -0.163 4.387 4.550 -0.000 0.000 0.287 6 Y C 2.187 177.897 175.900 -0.317 0.000 1.134 6 Y CA 1.923 59.834 58.100 -0.315 0.000 1.133 6 Y CB -0.686 37.482 38.460 -0.486 0.000 0.987 6 Y HN 0.297 nan 8.280 nan 0.000 0.502 7 F N -0.218 119.420 119.950 -0.521 0.000 2.126 7 F HA -0.248 4.279 4.527 0.000 0.000 0.299 7 F C 2.471 177.893 175.800 -0.629 0.000 1.096 7 F CA 1.791 59.300 58.000 -0.819 0.000 1.255 7 F CB -1.173 37.015 39.000 -1.354 0.000 0.997 7 F HN 0.205 nan 8.300 nan 0.000 0.479 8 M N -0.000 119.446 119.600 -0.256 0.000 2.279 8 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 8 M C 1.962 178.221 176.300 -0.070 0.000 1.062 8 M CA 1.709 56.988 55.300 -0.036 0.000 1.099 8 M CB -1.069 31.581 32.600 0.082 0.000 1.394 8 M HN 0.034 nan 8.290 nan 0.000 0.426 9 T N 0.651 115.115 114.554 -0.151 0.000 2.746 9 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 9 T C 1.743 176.355 174.700 -0.146 0.000 1.039 9 T CA 1.653 63.674 62.100 -0.133 0.000 1.142 9 T CB -0.368 68.410 68.868 -0.150 0.000 0.866 9 T HN 0.415 nan 8.240 nan 0.000 0.444 10 L N 0.746 121.825 121.223 -0.240 0.000 2.141 10 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 10 L C 3.052 179.882 176.870 -0.066 0.000 1.094 10 L CA 1.015 55.755 54.840 -0.167 0.000 0.763 10 L CB -0.754 41.181 42.059 -0.208 0.000 0.908 10 L HN 0.238 nan 8.230 nan 0.000 0.437 11 A N 0.661 123.455 122.820 -0.043 0.000 1.902 11 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 11 A C 2.543 180.136 177.584 0.015 0.000 1.181 11 A CA 2.118 54.168 52.037 0.021 0.000 0.623 11 A CB -1.097 17.947 19.000 0.073 0.000 0.818 11 A HN 0.280 nan 8.150 nan 0.000 0.443 12 I N -0.829 119.740 120.570 -0.002 0.000 2.493 12 I HA -0.097 4.073 4.170 -0.000 0.000 0.254 12 I C 2.273 178.379 176.117 -0.018 0.000 1.160 12 I CA 2.721 64.019 61.300 -0.004 0.000 1.445 12 I CB -1.170 36.827 38.000 -0.005 0.000 1.086 12 I HN 0.439 nan 8.210 nan 0.000 0.433 13 E N 0.369 120.554 120.200 -0.026 0.000 2.106 13 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 13 E C 2.221 178.802 176.600 -0.032 0.000 0.984 13 E CA 1.338 57.720 56.400 -0.030 0.000 0.806 13 E CB -0.140 29.541 29.700 -0.032 0.000 0.750 13 E HN 0.715 nan 8.360 nan 0.000 0.458 14 E N -0.181 120.017 120.200 -0.002 0.000 2.072 14 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 14 E C 1.969 178.552 176.600 -0.028 0.000 0.985 14 E CA 1.012 57.430 56.400 0.031 0.000 0.801 14 E CB -0.373 29.398 29.700 0.118 0.000 0.750 14 E HN 0.287 nan 8.360 nan 0.000 0.452 15 A N 1.392 124.204 122.820 -0.014 0.000 1.978 15 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 15 A C 2.059 179.591 177.584 -0.087 0.000 1.170 15 A CA 1.725 53.737 52.037 -0.040 0.000 0.636 15 A CB -0.316 18.669 19.000 -0.025 0.000 0.810 15 A HN 0.108 nan 8.150 nan 0.000 0.448 16 K N -0.273 120.078 120.400 -0.082 0.000 2.217 16 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 16 K C 1.937 178.455 176.600 -0.138 0.000 1.051 16 K CA 1.175 57.412 56.287 -0.084 0.000 0.952 16 K CB -0.035 32.432 32.500 -0.055 0.000 0.736 16 K HN 0.438 nan 8.250 nan 0.000 0.453 17 K N 0.242 120.505 120.400 -0.228 0.000 2.097 17 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 17 K C 2.147 178.486 176.600 -0.435 0.000 1.050 17 K CA 1.169 57.229 56.287 -0.379 0.000 0.938 17 K CB -0.053 32.069 32.500 -0.630 0.000 0.718 17 K HN 0.104 nan 8.250 nan 0.000 0.442 18 A N 1.559 124.142 122.820 -0.396 0.000 1.930 18 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 18 A C 2.363 179.874 177.584 -0.122 0.000 1.175 18 A CA 1.641 53.565 52.037 -0.189 0.000 0.627 18 A CB -0.555 18.399 19.000 -0.077 0.000 0.815 18 A HN 0.308 nan 8.150 nan 0.000 0.443 19 A N 0.653 123.404 122.820 -0.116 0.000 1.877 19 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 19 A C 2.131 179.711 177.584 -0.006 0.000 1.186 19 A CA 1.697 53.708 52.037 -0.044 0.000 0.620 19 A CB -0.808 18.177 19.000 -0.026 0.000 0.822 19 A HN 0.768 nan 8.150 nan 0.000 0.443 20 Q N -1.268 118.506 119.800 -0.043 0.000 2.541 20 Q HA 0.034 4.374 4.340 -0.000 0.000 0.215 20 Q C 0.999 176.988 176.000 -0.018 0.000 0.977 20 Q CA 0.888 56.675 55.803 -0.028 0.000 0.934 20 Q CB -0.187 28.524 28.738 -0.045 0.000 0.988 20 Q HN 0.413 nan 8.270 nan 0.000 0.521 21 L N -0.347 120.865 121.223 -0.018 0.000 2.766 21 L HA 0.381 4.721 4.340 -0.000 0.000 0.242 21 L C 1.024 177.917 176.870 0.038 0.000 1.136 21 L CA 1.197 56.040 54.840 0.006 0.000 0.933 21 L CB 0.608 42.670 42.059 0.005 0.000 1.241 21 L HN 0.425 nan 8.230 nan 0.000 0.522 22 G N -0.418 108.422 108.800 0.067 0.000 2.136 22 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.242 22 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.242 22 G C 0.245 175.255 174.900 0.185 0.000 0.989 22 G CA 0.065 45.252 45.100 0.146 0.000 0.682 22 G HN 0.325 nan 8.290 nan 0.000 0.522 23 E N -0.140 120.081 120.200 0.036 0.000 2.214 23 E HA 0.468 4.818 4.350 -0.000 0.000 0.274 23 E C 0.698 176.984 176.600 -0.523 0.000 0.977 23 E CA -0.898 55.437 56.400 -0.110 0.000 0.827 23 E CB 2.199 31.867 29.700 -0.054 0.000 1.130 23 E HN 0.115 nan 8.360 nan 0.000 0.394 24 V N 3.820 123.287 119.914 -0.744 0.000 2.539 24 V HA -0.048 4.072 4.120 -0.000 0.000 0.300 24 V C -2.058 173.652 176.094 -0.640 0.000 1.019 24 V CA -0.556 61.049 62.300 -1.158 0.000 1.160 24 V CB -0.461 31.021 31.823 -0.569 0.000 0.901 24 V HN 0.464 nan 8.190 nan 0.000 0.481 25 P HA 0.206 nan 4.420 nan 0.000 0.257 25 P C -0.492 176.709 177.300 -0.165 0.000 1.359 25 P CA 0.735 63.668 63.100 -0.278 0.000 1.239 25 P CB -0.207 31.376 31.700 -0.194 0.000 1.549 26 I N 2.182 122.677 120.570 -0.125 0.000 2.610 26 I HA 0.545 4.715 4.170 -0.000 0.000 0.289 26 I C 0.407 176.519 176.117 -0.009 0.000 1.163 26 I CA -0.564 60.693 61.300 -0.072 0.000 1.044 26 I CB 2.737 40.664 38.000 -0.123 0.000 1.251 26 I HN 0.192 nan 8.210 nan 0.000 0.424 27 G N 3.701 112.514 108.800 0.021 0.000 2.574 27 G HA2 0.900 4.860 3.960 -0.000 0.000 0.299 27 G HA3 0.900 4.860 3.960 -0.000 0.000 0.299 27 G C -1.723 173.217 174.900 0.067 0.000 1.298 27 G CA -0.663 44.476 45.100 0.065 0.000 0.952 27 G HN 0.785 nan 8.290 nan 0.000 0.477 28 A N 0.282 123.147 122.820 0.075 0.000 2.539 28 A HA 0.831 5.151 4.320 -0.000 0.000 0.296 28 A C -1.388 176.243 177.584 0.079 0.000 1.073 28 A CA -0.549 51.537 52.037 0.083 0.000 0.700 28 A CB 1.625 20.665 19.000 0.067 0.000 1.296 28 A HN 0.613 nan 8.150 nan 0.000 0.405 29 I N 1.503 122.139 120.570 0.109 0.000 2.619 29 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 29 I C -0.927 175.254 176.117 0.105 0.000 1.100 29 I CA -0.257 61.093 61.300 0.083 0.000 1.043 29 I CB 1.740 39.774 38.000 0.056 0.000 1.239 29 I HN 0.577 nan 8.210 nan 0.000 0.420 30 I N 4.775 125.362 120.570 0.027 0.000 2.433 30 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 30 I C 0.174 176.246 176.117 -0.074 0.000 1.001 30 I CA -0.375 60.922 61.300 -0.004 0.000 1.119 30 I CB 2.390 40.378 38.000 -0.020 0.000 1.289 30 I HN 0.636 nan 8.210 nan 0.000 0.438 31 T N 2.580 117.059 114.554 -0.125 0.000 2.930 31 T HA 0.652 5.002 4.350 -0.000 0.000 0.290 31 T C -0.741 173.883 174.700 -0.126 0.000 1.052 31 T CA -0.904 61.057 62.100 -0.231 0.000 1.017 31 T CB 2.592 71.081 68.868 -0.633 0.000 1.137 31 T HN 0.630 nan 8.240 nan 0.000 0.511 32 K N 0.702 121.047 120.400 -0.091 0.000 2.571 32 K HA 0.365 4.685 4.320 -0.000 0.000 0.252 32 K C -1.461 175.136 176.600 -0.005 0.000 0.956 32 K CA -0.477 55.786 56.287 -0.040 0.000 0.822 32 K CB 0.964 33.443 32.500 -0.036 0.000 1.286 32 K HN 0.732 nan 8.250 nan 0.000 0.439 33 D N 3.770 124.181 120.400 0.018 0.000 2.705 33 D HA -0.186 4.454 4.640 -0.000 0.000 0.240 33 D C -0.347 176.004 176.300 0.085 0.000 1.137 33 D CA 1.703 55.729 54.000 0.044 0.000 0.677 33 D CB -0.821 39.997 40.800 0.029 0.000 1.049 33 D HN 0.950 nan 8.370 nan 0.000 0.427 34 D N -1.817 118.661 120.400 0.131 0.000 2.860 34 D HA -0.270 4.370 4.640 -0.000 0.000 0.229 34 D C -0.078 176.403 176.300 0.301 0.000 1.169 34 D CA 2.003 56.175 54.000 0.288 0.000 0.737 34 D CB -0.671 40.269 40.800 0.233 0.000 1.080 34 D HN 0.825 nan 8.370 nan 0.000 0.424 35 E N -0.595 119.688 120.200 0.139 0.000 2.246 35 E HA 0.558 4.908 4.350 -0.000 0.000 0.266 35 E C -0.151 176.467 176.600 0.030 0.000 0.880 35 E CA -0.415 56.059 56.400 0.124 0.000 0.762 35 E CB 1.692 31.439 29.700 0.079 0.000 1.180 35 E HN 0.157 nan 8.360 nan 0.000 0.416 36 V N 3.407 123.365 119.914 0.074 0.000 2.485 36 V HA 0.125 4.245 4.120 -0.000 0.000 0.287 36 V C 1.358 177.455 176.094 0.005 0.000 1.022 36 V CA 1.059 63.359 62.300 0.001 0.000 1.067 36 V CB 0.129 31.992 31.823 0.067 0.000 0.967 36 V HN 0.876 nan 8.190 nan 0.000 0.479 37 I N 2.323 122.879 120.570 -0.022 0.000 4.082 37 I HA 0.774 4.944 4.170 -0.000 0.000 0.337 37 I C 0.525 176.636 176.117 -0.009 0.000 1.352 37 I CA 0.091 61.385 61.300 -0.011 0.000 1.097 37 I CB 0.500 38.487 38.000 -0.021 0.000 1.048 37 I HN 0.544 nan 8.210 nan 0.000 0.393 38 A N 2.154 124.968 122.820 -0.009 0.000 2.583 38 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 38 A C -1.021 176.565 177.584 0.003 0.000 1.055 38 A CA -0.831 51.203 52.037 -0.004 0.000 0.714 38 A CB 1.162 20.156 19.000 -0.010 0.000 1.277 38 A HN 0.373 nan 8.150 nan 0.000 0.406 39 R N 0.977 121.482 120.500 0.010 0.000 2.740 39 R HA 0.951 5.291 4.340 -0.000 0.000 0.273 39 R C -0.576 175.729 176.300 0.008 0.000 0.998 39 R CA -0.244 55.869 56.100 0.021 0.000 0.900 39 R CB 1.893 32.214 30.300 0.035 0.000 1.223 39 R HN 2.228 nan 8.270 nan 0.000 0.466 40 A N 0.772 123.600 122.820 0.013 0.000 2.566 40 A HA 0.683 5.003 4.320 -0.000 0.000 0.290 40 A C -1.915 175.660 177.584 -0.015 0.000 1.071 40 A CA -0.794 51.199 52.037 -0.074 0.000 0.658 40 A CB 1.403 20.357 19.000 -0.077 0.000 1.285 40 A HN 1.113 nan 8.150 nan 0.000 0.427 41 H N -0.608 118.469 119.070 0.012 0.000 3.037 41 H HA 0.698 5.254 4.556 0.000 0.000 0.355 41 H C -0.382 174.942 175.328 -0.006 0.000 1.263 41 H CA -0.727 55.318 56.048 -0.006 0.000 1.129 41 H CB 0.474 30.226 29.762 -0.018 0.000 1.861 41 H HN 0.637 nan 8.280 nan 0.000 0.546 42 N N 0.724 119.490 118.700 0.110 0.000 2.219 42 N HA -0.064 4.676 4.740 -0.000 0.000 0.263 42 N C -0.296 175.275 175.510 0.102 0.000 1.269 42 N CA 0.529 53.613 53.050 0.057 0.000 0.831 42 N CB 0.233 38.703 38.487 -0.029 0.000 1.059 42 N HN 0.701 nan 8.380 nan 0.000 0.475 43 L N 2.939 124.197 121.223 0.057 0.000 3.519 43 L HA 0.218 4.558 4.340 -0.000 0.000 0.323 43 L C 1.622 178.514 176.870 0.037 0.000 1.289 43 L CA -0.247 54.621 54.840 0.048 0.000 1.039 43 L CB 0.169 42.230 42.059 0.004 0.000 1.438 43 L HN 0.511 nan 8.230 nan 0.000 0.619 44 R N 0.490 121.021 120.500 0.052 0.000 2.083 44 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 44 R C 1.591 177.910 176.300 0.032 0.000 1.137 44 R CA 1.372 57.497 56.100 0.041 0.000 0.951 44 R CB 0.067 30.412 30.300 0.076 0.000 0.851 44 R HN 0.292 nan 8.270 nan 0.000 0.434 45 E N -0.019 120.206 120.200 0.043 0.000 2.072 45 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 45 E C 2.106 178.726 176.600 0.034 0.000 0.982 45 E CA 1.364 57.789 56.400 0.042 0.000 0.803 45 E CB -0.341 29.393 29.700 0.055 0.000 0.755 45 E HN 0.283 nan 8.360 nan 0.000 0.453 46 T N 1.704 116.280 114.554 0.037 0.000 2.746 46 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 46 T C 1.978 176.692 174.700 0.022 0.000 1.039 46 T CA 0.925 63.045 62.100 0.033 0.000 1.142 46 T CB -0.082 68.813 68.868 0.045 0.000 0.866 46 T HN 0.080 nan 8.240 nan 0.000 0.444 47 L N 0.102 121.334 121.223 0.016 0.000 2.554 47 L HA 0.197 4.536 4.340 -0.000 0.000 0.225 47 L C 0.495 177.365 176.870 -0.001 0.000 1.104 47 L CA -0.022 54.821 54.840 0.005 0.000 0.866 47 L CB -0.082 41.975 42.059 -0.004 0.000 1.047 47 L HN 0.092 nan 8.230 nan 0.000 0.468 48 Q N 1.035 120.837 119.800 0.002 0.000 2.468 48 Q HA -0.184 4.156 4.340 -0.000 0.000 0.289 48 Q C -0.509 175.480 176.000 -0.018 0.000 1.299 48 Q CA 0.877 56.679 55.803 -0.003 0.000 0.838 48 Q CB -1.299 27.439 28.738 0.000 0.000 1.195 48 Q HN 0.430 nan 8.270 nan 0.000 0.456 49 Q N 0.207 119.989 119.800 -0.030 0.000 2.325 49 Q HA 0.292 4.632 4.340 -0.000 0.000 0.270 49 Q C -1.389 174.557 176.000 -0.090 0.000 1.020 49 Q CA -1.685 54.083 55.803 -0.060 0.000 0.785 49 Q CB 1.543 30.241 28.738 -0.068 0.000 1.259 49 Q HN -0.007 nan 8.270 nan 0.000 0.452 50 P HA -0.129 nan 4.420 nan 0.000 0.222 50 P C 0.834 177.980 177.300 -0.257 0.000 1.147 50 P CA 1.281 64.293 63.100 -0.147 0.000 0.790 50 P CB 0.267 31.896 31.700 -0.118 0.000 0.780 51 T N -3.975 110.396 114.554 -0.304 0.000 3.107 51 T HA 0.345 4.695 4.350 -0.000 0.000 0.249 51 T C 1.541 175.945 174.700 -0.493 0.000 1.096 51 T CA 0.249 62.020 62.100 -0.549 0.000 1.012 51 T CB -0.624 67.762 68.868 -0.803 0.000 0.977 51 T HN 0.012 nan 8.240 nan 0.000 0.527 52 A N 1.277 123.962 122.820 -0.224 0.000 2.190 52 A HA 0.160 4.480 4.320 -0.000 0.000 0.226 52 A C 0.379 178.012 177.584 0.082 0.000 1.402 52 A CA -0.277 51.720 52.037 -0.067 0.000 1.288 52 A CB -1.315 17.668 19.000 -0.029 0.000 0.833 52 A HN 0.766 nan 8.150 nan 0.000 0.564 53 H N -1.526 117.513 119.070 -0.051 0.000 2.615 53 H HA 0.311 4.867 4.556 0.000 0.000 0.363 53 H C 1.708 177.057 175.328 0.034 0.000 1.148 53 H CA -0.297 55.752 56.048 0.001 0.000 1.401 53 H CB 1.248 31.021 29.762 0.018 0.000 1.461 53 H HN 0.386 nan 8.280 nan 0.000 0.588 54 A N 3.209 126.087 122.820 0.097 0.000 1.869 54 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 54 A C 2.066 179.698 177.584 0.081 0.000 1.203 54 A CA 2.212 54.284 52.037 0.058 0.000 0.638 54 A CB -0.566 18.452 19.000 0.030 0.000 0.831 54 A HN 0.848 nan 8.150 nan 0.000 0.450 55 E N -1.084 119.173 120.200 0.095 0.000 2.085 55 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 55 E C 2.049 178.704 176.600 0.093 0.000 0.994 55 E CA 1.367 57.817 56.400 0.083 0.000 0.801 55 E CB -0.468 29.280 29.700 0.080 0.000 0.743 55 E HN 0.778 nan 8.360 nan 0.000 0.453 56 H N 0.671 119.772 119.070 0.053 0.000 2.319 56 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 56 H C 2.053 177.389 175.328 0.013 0.000 1.092 56 H CA 1.670 57.737 56.048 0.032 0.000 1.302 56 H CB -0.202 29.579 29.762 0.031 0.000 1.373 56 H HN 0.169 nan 8.280 nan 0.000 0.497 57 I N 0.637 121.339 120.570 0.219 0.000 2.179 57 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 57 I C 3.020 179.157 176.117 0.032 0.000 1.088 57 I CA 1.056 62.426 61.300 0.116 0.000 1.357 57 I CB -0.508 37.513 38.000 0.035 0.000 1.051 57 I HN 0.242 nan 8.210 nan 0.000 0.409 58 A N 1.081 123.914 122.820 0.020 0.000 1.908 58 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 58 A C 2.322 179.897 177.584 -0.015 0.000 1.181 58 A CA 1.677 53.715 52.037 0.002 0.000 0.627 58 A CB -0.896 18.113 19.000 0.014 0.000 0.818 58 A HN 0.396 nan 8.150 nan 0.000 0.445 59 I N -0.514 120.036 120.570 -0.034 0.000 2.179 59 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 59 I C 2.509 178.588 176.117 -0.064 0.000 1.088 59 I CA 1.699 62.962 61.300 -0.063 0.000 1.357 59 I CB -0.427 37.508 38.000 -0.108 0.000 1.051 59 I HN 0.453 nan 8.210 nan 0.000 0.409 60 E N 0.386 120.541 120.200 -0.075 0.000 2.153 60 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 60 E C 2.314 178.905 176.600 -0.015 0.000 0.988 60 E CA 0.844 57.219 56.400 -0.042 0.000 0.811 60 E CB -0.047 29.641 29.700 -0.019 0.000 0.746 60 E HN 0.455 nan 8.360 nan 0.000 0.466 61 R N 0.454 120.947 120.500 -0.012 0.000 2.092 61 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 61 R C 2.374 178.667 176.300 -0.012 0.000 1.119 61 R CA 1.013 57.108 56.100 -0.008 0.000 0.970 61 R CB -0.216 30.079 30.300 -0.008 0.000 0.864 61 R HN 0.084 nan 8.270 nan 0.000 0.440 62 A N 1.294 124.103 122.820 -0.019 0.000 1.902 62 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 62 A C 2.360 179.929 177.584 -0.025 0.000 1.181 62 A CA 1.633 53.655 52.037 -0.024 0.000 0.623 62 A CB -0.604 18.376 19.000 -0.033 0.000 0.818 62 A HN 0.383 nan 8.150 nan 0.000 0.443 63 A N -0.293 122.515 122.820 -0.020 0.000 1.933 63 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 63 A C 2.123 179.706 177.584 -0.002 0.000 1.175 63 A CA 2.004 54.036 52.037 -0.008 0.000 0.628 63 A CB -0.425 18.587 19.000 0.020 0.000 0.814 63 A HN 0.565 nan 8.150 nan 0.000 0.444 64 K N -0.337 120.063 120.400 -0.001 0.000 2.025 64 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 64 K C 1.825 178.423 176.600 -0.003 0.000 1.049 64 K CA 1.518 57.806 56.287 0.002 0.000 0.933 64 K CB -0.253 32.249 32.500 0.003 0.000 0.714 64 K HN 0.219 nan 8.250 nan 0.000 0.438 65 V N 1.712 121.621 119.914 -0.008 0.000 2.295 65 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 65 V C 2.155 178.239 176.094 -0.016 0.000 1.049 65 V CA 1.651 63.945 62.300 -0.010 0.000 1.024 65 V CB -0.315 31.501 31.823 -0.012 0.000 0.648 65 V HN 0.336 nan 8.190 nan 0.000 0.447 66 L N 0.133 121.340 121.223 -0.026 0.000 2.492 66 L HA 0.243 4.583 4.340 -0.000 0.000 0.223 66 L C 1.804 178.652 176.870 -0.036 0.000 1.132 66 L CA 0.815 55.632 54.840 -0.038 0.000 0.850 66 L CB -0.750 41.273 42.059 -0.060 0.000 0.966 66 L HN 0.559 nan 8.230 nan 0.000 0.454 67 G N 0.441 109.229 108.800 -0.020 0.000 2.203 67 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 67 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 67 G C 0.205 175.098 174.900 -0.012 0.000 1.012 67 G CA 0.622 45.717 45.100 -0.009 0.000 0.749 67 G HN 0.396 nan 8.290 nan 0.000 0.512 68 S N -1.138 114.542 115.700 -0.033 0.000 2.564 68 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 68 S C 0.880 175.447 174.600 -0.056 0.000 1.124 68 S CA 0.024 58.176 58.200 -0.080 0.000 0.869 68 S CB 0.569 63.653 63.200 -0.193 0.000 1.105 68 S HN 0.862 nan 8.310 nan 0.000 0.472 69 W N 3.185 124.454 121.300 -0.050 0.000 2.905 69 W HA 0.261 4.921 4.660 -0.000 0.000 0.251 69 W C -0.039 176.433 176.519 -0.078 0.000 1.305 69 W CA -0.341 56.965 57.345 -0.064 0.000 1.465 69 W CB -0.382 29.040 29.460 -0.063 0.000 1.122 69 W HN 0.420 nan 8.180 nan 0.000 0.659 70 R N 1.975 121.969 120.500 -0.843 0.000 2.196 70 R HA 0.220 4.559 4.340 -0.000 0.000 0.340 70 R C -0.497 175.575 176.300 -0.379 0.000 1.043 70 R CA -0.660 54.965 56.100 -0.792 0.000 0.883 70 R CB 1.055 30.733 30.300 -1.036 0.000 1.078 70 R HN -0.105 nan 8.270 nan 0.000 0.462 71 L N 3.281 124.359 121.223 -0.241 0.000 2.727 71 L HA 0.091 4.431 4.340 -0.000 0.000 0.237 71 L C 0.696 177.480 176.870 -0.143 0.000 1.370 71 L CA 0.507 55.254 54.840 -0.155 0.000 1.248 71 L CB -0.757 41.241 42.059 -0.101 0.000 1.556 71 L HN 0.402 nan 8.230 nan 0.000 0.420 72 E N 0.811 120.909 120.200 -0.169 0.000 2.414 72 E HA 0.178 4.528 4.350 -0.000 0.000 0.263 72 E C 1.186 177.738 176.600 -0.080 0.000 1.000 72 E CA 0.842 57.168 56.400 -0.124 0.000 0.914 72 E CB 0.700 30.317 29.700 -0.139 0.000 0.948 72 E HN 0.603 nan 8.360 nan 0.000 0.444 73 G N 2.623 111.393 108.800 -0.050 0.000 2.155 73 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 73 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 73 G C 0.285 175.163 174.900 -0.037 0.000 0.983 73 G CA 0.325 45.405 45.100 -0.034 0.000 0.676 73 G HN 0.542 nan 8.290 nan 0.000 0.528 74 C N 0.309 119.581 119.300 -0.047 0.000 2.364 74 C HA 0.822 5.282 4.460 -0.000 0.000 0.356 74 C C 0.670 175.624 174.990 -0.061 0.000 1.201 74 C CA -0.145 58.840 59.018 -0.055 0.000 2.227 74 C CB 1.438 29.141 27.740 -0.062 0.000 2.387 74 C HN 0.466 nan 8.230 nan 0.000 0.546 75 T N 2.818 117.321 114.554 -0.085 0.000 2.848 75 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 75 T C -0.840 173.739 174.700 -0.202 0.000 0.995 75 T CA -0.280 61.726 62.100 -0.156 0.000 0.970 75 T CB 1.249 70.016 68.868 -0.168 0.000 0.976 75 T HN 0.493 nan 8.240 nan 0.000 0.441 76 L N 4.014 125.089 121.223 -0.247 0.000 2.295 76 L HA 0.647 4.987 4.340 -0.000 0.000 0.285 76 L C -1.753 174.925 176.870 -0.320 0.000 1.035 76 L CA -0.512 54.226 54.840 -0.170 0.000 0.806 76 L CB 0.451 42.471 42.059 -0.066 0.000 1.214 76 L HN 0.600 nan 8.230 nan 0.000 0.426 77 Y N 4.308 124.615 120.300 0.012 0.000 2.341 77 Y HA 0.700 5.250 4.550 0.000 0.000 0.338 77 Y C -0.397 175.536 175.900 0.055 0.000 0.965 77 Y CA -0.632 57.497 58.100 0.048 0.000 1.108 77 Y CB 2.145 40.635 38.460 0.049 0.000 1.180 77 Y HN 0.467 nan 8.280 nan 0.000 0.458 78 V N 3.076 123.109 119.914 0.200 0.000 2.808 78 V HA 0.231 4.351 4.120 -0.000 0.000 0.308 78 V C 0.611 176.802 176.094 0.161 0.000 1.099 78 V CA -0.208 62.179 62.300 0.146 0.000 0.920 78 V CB 2.221 34.101 31.823 0.095 0.000 1.014 78 V HN 0.936 nan 8.190 nan 0.000 0.425 79 T N 3.973 118.594 114.554 0.112 0.000 2.962 79 T HA 0.029 4.379 4.350 -0.000 0.000 0.270 79 T C 0.333 175.098 174.700 0.109 0.000 1.088 79 T CA 1.369 63.531 62.100 0.104 0.000 1.127 79 T CB -0.105 68.798 68.868 0.058 0.000 0.883 79 T HN 0.564 nan 8.240 nan 0.000 0.493 80 L N 0.600 121.864 121.223 0.068 0.000 2.370 80 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 80 L C -0.444 176.361 176.870 -0.107 0.000 1.002 80 L CA -1.061 53.791 54.840 0.020 0.000 0.818 80 L CB 2.171 44.213 42.059 -0.028 0.000 1.325 80 L HN 0.138 nan 8.230 nan 0.000 0.418 81 E N 5.299 125.317 120.200 -0.303 0.000 2.585 81 E HA 0.071 4.421 4.350 -0.000 0.000 0.252 81 E C -2.137 174.235 176.600 -0.380 0.000 0.981 81 E CA -1.296 54.625 56.400 -0.798 0.000 0.943 81 E CB 0.484 29.751 29.700 -0.721 0.000 0.923 81 E HN 0.330 nan 8.360 nan 0.000 0.486 82 P HA -0.090 nan 4.420 nan 0.000 0.265 82 P C 0.353 177.617 177.300 -0.060 0.000 1.193 82 P CA -0.209 62.825 63.100 -0.110 0.000 0.765 82 P CB 0.155 31.823 31.700 -0.053 0.000 0.823 83 C N 1.864 121.180 119.300 0.026 0.000 2.711 83 C HA 0.146 4.606 4.460 -0.000 0.000 0.306 83 C C 2.202 177.222 174.990 0.049 0.000 1.479 83 C CA -0.242 58.807 59.018 0.052 0.000 2.271 83 C CB -0.726 27.096 27.740 0.138 0.000 2.155 83 C HN 0.487 nan 8.230 nan 0.000 0.674 84 V N 1.494 121.435 119.914 0.045 0.000 2.332 84 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 84 V C 2.359 178.484 176.094 0.052 0.000 1.055 84 V CA 2.906 65.234 62.300 0.046 0.000 1.038 84 V CB -0.901 30.944 31.823 0.036 0.000 0.651 84 V HN 0.956 nan 8.190 nan 0.000 0.450 85 M N -0.873 118.751 119.600 0.041 0.000 2.077 85 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 85 M C 2.271 178.620 176.300 0.081 0.000 1.070 85 M CA 2.834 58.158 55.300 0.040 0.000 1.125 85 M CB -0.467 32.123 32.600 -0.017 0.000 1.339 85 M HN 0.515 nan 8.290 nan 0.000 0.409 86 C N 0.760 120.123 119.300 0.105 0.000 2.440 86 C HA 0.012 4.472 4.460 -0.000 0.000 0.278 86 C C 3.026 178.063 174.990 0.078 0.000 1.295 86 C CA 0.845 59.932 59.018 0.115 0.000 1.738 86 C CB -1.568 26.257 27.740 0.142 0.000 1.987 86 C HN 0.752 nan 8.230 nan 0.000 0.492 87 A N 1.025 123.888 122.820 0.071 0.000 1.902 87 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 87 A C 2.412 180.054 177.584 0.097 0.000 1.181 87 A CA 2.072 54.155 52.037 0.078 0.000 0.623 87 A CB -1.231 17.813 19.000 0.074 0.000 0.818 87 A HN 0.533 nan 8.150 nan 0.000 0.443 88 G N -1.105 107.745 108.800 0.083 0.000 2.418 88 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 88 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 88 G C 1.557 176.471 174.900 0.024 0.000 1.158 88 G CA 1.647 46.779 45.100 0.053 0.000 0.771 88 G HN 0.437 nan 8.290 nan 0.000 0.545 89 T N 1.259 115.831 114.554 0.030 0.000 2.821 89 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 89 T C 2.372 177.072 174.700 0.001 0.000 1.046 89 T CA 0.812 62.908 62.100 -0.006 0.000 1.139 89 T CB -0.111 68.736 68.868 -0.034 0.000 0.871 89 T HN 0.248 nan 8.240 nan 0.000 0.454 90 I N 0.749 121.340 120.570 0.035 0.000 2.286 90 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 90 I C 2.389 178.558 176.117 0.088 0.000 1.115 90 I CA 0.777 62.108 61.300 0.052 0.000 1.392 90 I CB -0.320 37.726 38.000 0.077 0.000 1.065 90 I HN 0.092 nan 8.210 nan 0.000 0.418 91 V N 0.356 120.343 119.914 0.122 0.000 2.307 91 V HA -0.252 3.867 4.120 -0.000 0.000 0.245 91 V C 2.384 178.508 176.094 0.051 0.000 1.045 91 V CA 1.444 63.856 62.300 0.186 0.000 1.024 91 V CB -0.410 31.502 31.823 0.150 0.000 0.651 91 V HN 0.371 nan 8.190 nan 0.000 0.449 92 M N 0.652 120.256 119.600 0.007 0.000 2.476 92 M HA -0.026 4.454 4.480 -0.000 0.000 0.262 92 M C 2.129 178.500 176.300 0.119 0.000 1.079 92 M CA 1.531 56.837 55.300 0.010 0.000 1.104 92 M CB -1.197 31.372 32.600 -0.051 0.000 1.409 92 M HN 0.616 nan 8.290 nan 0.000 0.467 93 S N -0.919 114.811 115.700 0.049 0.000 2.535 93 S HA 0.145 4.615 4.470 -0.000 0.000 0.214 93 S C 0.818 175.344 174.600 -0.123 0.000 0.980 93 S CA -0.336 57.897 58.200 0.055 0.000 0.907 93 S CB 0.186 63.387 63.200 0.002 0.000 0.790 93 S HN 0.411 nan 8.310 nan 0.000 0.510 94 R N 0.255 120.562 120.500 -0.322 0.000 3.651 94 R HA -0.099 4.241 4.340 -0.000 0.000 0.292 94 R C -0.632 175.392 176.300 -0.461 0.000 1.161 94 R CA 0.510 56.099 56.100 -0.851 0.000 0.787 94 R CB -2.910 27.063 30.300 -0.546 0.000 1.249 94 R HN 0.569 nan 8.270 nan 0.000 0.476 95 I N 3.048 123.540 120.570 -0.130 0.000 2.598 95 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 95 I C -0.291 175.954 176.117 0.213 0.000 1.140 95 I CA -1.151 60.164 61.300 0.025 0.000 1.420 95 I CB 0.595 38.610 38.000 0.024 0.000 1.387 95 I HN -0.091 nan 8.210 nan 0.000 0.553 96 P HA -0.066 nan 4.420 nan 0.000 0.224 96 P C 0.258 177.586 177.300 0.046 0.000 1.157 96 P CA 0.902 64.078 63.100 0.126 0.000 0.799 96 P CB 0.496 32.237 31.700 0.068 0.000 0.809 97 R N -0.403 120.102 120.500 0.008 0.000 2.604 97 R HA 0.526 4.866 4.340 -0.000 0.000 0.281 97 R C -1.934 174.319 176.300 -0.079 0.000 1.020 97 R CA -0.588 55.490 56.100 -0.036 0.000 0.899 97 R CB 2.289 32.554 30.300 -0.058 0.000 1.205 97 R HN -0.280 nan 8.270 nan 0.000 0.450 98 V N 4.415 124.292 119.914 -0.062 0.000 2.588 98 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 98 V C -0.781 175.266 176.094 -0.078 0.000 1.042 98 V CA -0.750 61.513 62.300 -0.062 0.000 0.877 98 V CB 2.017 33.868 31.823 0.048 0.000 0.996 98 V HN 0.518 nan 8.190 nan 0.000 0.425 99 V N 5.943 125.759 119.914 -0.164 0.000 2.444 99 V HA 0.571 4.691 4.120 -0.000 0.000 0.294 99 V C -0.876 175.255 176.094 0.061 0.000 1.022 99 V CA -0.684 61.541 62.300 -0.125 0.000 0.850 99 V CB 1.294 32.967 31.823 -0.251 0.000 0.992 99 V HN 0.884 nan 8.190 nan 0.000 0.426 100 Y N 2.163 122.472 120.300 0.014 0.000 2.570 100 Y HA 0.934 5.484 4.550 -0.000 0.000 0.345 100 Y C 0.695 176.627 175.900 0.054 0.000 1.014 100 Y CA -0.401 57.724 58.100 0.041 0.000 1.063 100 Y CB 1.645 40.119 38.460 0.024 0.000 1.272 100 Y HN 0.550 nan 8.280 nan 0.000 0.477 101 G N 0.908 109.874 108.800 0.276 0.000 2.558 101 G HA2 0.384 4.344 3.960 -0.000 0.000 0.218 101 G HA3 0.384 4.344 3.960 -0.000 0.000 0.218 101 G C 0.011 175.040 174.900 0.216 0.000 1.567 101 G CA -0.049 45.149 45.100 0.165 0.000 0.950 101 G HN 1.001 nan 8.290 nan 0.000 0.517 102 A N 0.606 123.550 122.820 0.207 0.000 2.371 102 A HA 0.520 4.840 4.320 -0.000 0.000 0.257 102 A C -0.131 177.606 177.584 0.255 0.000 1.089 102 A CA 0.159 52.305 52.037 0.181 0.000 0.794 102 A CB 0.120 19.186 19.000 0.111 0.000 1.029 102 A HN 0.661 nan 8.150 nan 0.000 0.488 103 D N 0.054 120.587 120.400 0.222 0.000 2.277 103 D HA 0.459 5.099 4.640 -0.000 0.000 0.250 103 D C -0.848 175.482 176.300 0.050 0.000 1.032 103 D CA -0.564 53.547 54.000 0.185 0.000 0.947 103 D CB 1.013 41.949 40.800 0.226 0.000 1.159 103 D HN 0.239 nan 8.370 nan 0.000 0.460 104 D N 0.462 120.852 120.400 -0.018 0.000 2.464 104 D HA 0.263 4.903 4.640 -0.000 0.000 0.243 104 D C -1.988 174.302 176.300 -0.017 0.000 1.104 104 D CA -2.544 51.441 54.000 -0.024 0.000 0.883 104 D CB 1.727 42.496 40.800 -0.051 0.000 1.050 104 D HN 0.062 nan 8.370 nan 0.000 0.524 105 P HA -0.028 nan 4.420 nan 0.000 0.226 105 P C 1.096 178.388 177.300 -0.014 0.000 1.153 105 P CA 0.736 63.833 63.100 -0.004 0.000 0.777 105 P CB 0.525 32.224 31.700 -0.001 0.000 0.794 106 K N -0.721 119.665 120.400 -0.024 0.000 2.128 106 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 106 K C 1.593 178.182 176.600 -0.018 0.000 1.050 106 K CA 1.400 57.671 56.287 -0.027 0.000 0.966 106 K CB -0.314 32.158 32.500 -0.047 0.000 0.759 106 K HN 0.100 nan 8.250 nan 0.000 0.454 107 G N -0.151 108.639 108.800 -0.017 0.000 3.651 107 G HA2 0.197 4.157 3.960 -0.000 0.000 0.267 107 G HA3 0.197 4.157 3.960 -0.000 0.000 0.267 107 G C 0.094 174.985 174.900 -0.014 0.000 1.009 107 G CA -0.065 45.031 45.100 -0.006 0.000 0.866 107 G HN 0.322 nan 8.290 nan 0.000 0.488 108 G N -0.355 108.424 108.800 -0.034 0.000 2.340 108 G HA2 0.326 4.286 3.960 -0.000 0.000 0.245 108 G HA3 0.326 4.286 3.960 -0.000 0.000 0.245 108 G C 0.311 175.184 174.900 -0.045 0.000 1.294 108 G CA 0.112 45.172 45.100 -0.067 0.000 0.896 108 G HN 0.230 nan 8.290 nan 0.000 0.522 109 C N 1.563 120.833 119.300 -0.050 0.000 2.969 109 C HA 0.392 4.852 4.460 -0.000 0.000 0.260 109 C C 1.388 176.368 174.990 -0.016 0.000 1.618 109 C CA -0.508 58.501 59.018 -0.017 0.000 1.774 109 C CB -0.694 27.053 27.740 0.012 0.000 3.063 109 C HN 0.615 nan 8.230 nan 0.000 0.506 110 S N 0.270 115.938 115.700 -0.052 0.000 2.751 110 S HA 0.493 4.963 4.470 -0.000 0.000 0.247 110 S C 1.123 175.757 174.600 0.057 0.000 1.103 110 S CA 0.687 58.880 58.200 -0.013 0.000 1.090 110 S CB 0.509 63.661 63.200 -0.081 0.000 0.928 110 S HN 0.801 nan 8.310 nan 0.000 0.502 111 G N 0.731 109.555 108.800 0.040 0.000 2.901 111 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.194 111 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.194 111 G C 0.946 175.874 174.900 0.048 0.000 1.020 111 G CA 0.302 45.445 45.100 0.071 0.000 0.787 111 G HN 0.377 nan 8.290 nan 0.000 0.477 112 S N 0.390 116.107 115.700 0.028 0.000 2.294 112 S HA 0.197 4.667 4.470 -0.000 0.000 0.203 112 S C 2.054 176.658 174.600 0.007 0.000 1.022 112 S CA 1.346 59.557 58.200 0.019 0.000 0.955 112 S CB -0.285 62.920 63.200 0.007 0.000 0.943 112 S HN 0.164 nan 8.310 nan 0.000 0.472 113 L N 1.309 122.531 121.223 -0.002 0.000 2.217 113 L HA 0.263 4.603 4.340 -0.000 0.000 0.211 113 L C 0.814 177.682 176.870 -0.004 0.000 1.107 113 L CA 1.034 55.873 54.840 -0.002 0.000 0.783 113 L CB -0.677 41.380 42.059 -0.003 0.000 0.919 113 L HN 0.500 nan 8.230 nan 0.000 0.442 114 M N -4.489 115.109 119.600 -0.004 0.000 3.231 114 M HA 0.344 4.824 4.480 -0.000 0.000 0.282 114 M C -1.449 174.846 176.300 -0.007 0.000 1.126 114 M CA -0.775 54.518 55.300 -0.011 0.000 0.820 114 M CB 1.629 34.221 32.600 -0.014 0.000 1.624 114 M HN -0.268 nan 8.290 nan 0.000 0.535 115 N N 0.986 119.673 118.700 -0.020 0.000 2.727 115 N HA 0.458 5.198 4.740 -0.000 0.000 0.252 115 N C -0.403 175.090 175.510 -0.027 0.000 1.283 115 N CA -0.302 52.743 53.050 -0.009 0.000 0.782 115 N CB 0.798 39.283 38.487 -0.003 0.000 1.199 115 N HN 0.869 nan 8.380 nan 0.000 0.520 116 L N 1.374 122.604 121.223 0.013 0.000 2.353 116 L HA -0.017 4.323 4.340 -0.000 0.000 0.220 116 L C 1.590 178.537 176.870 0.128 0.000 1.133 116 L CA 0.864 55.743 54.840 0.065 0.000 0.798 116 L CB 0.018 42.185 42.059 0.180 0.000 0.922 116 L HN 0.459 nan 8.230 nan 0.000 0.445 117 L N -0.780 120.493 121.223 0.084 0.000 2.599 117 L HA -0.023 4.317 4.340 -0.000 0.000 0.230 117 L C 0.715 177.603 176.870 0.029 0.000 1.141 117 L CA 0.528 55.423 54.840 0.093 0.000 0.877 117 L CB -0.082 42.025 42.059 0.079 0.000 1.009 117 L HN 0.360 nan 8.230 nan 0.000 0.447 118 Q N 0.116 119.905 119.800 -0.019 0.000 2.632 118 Q HA 0.199 4.539 4.340 -0.000 0.000 0.352 118 Q C -0.739 175.191 176.000 -0.117 0.000 0.821 118 Q CA -0.172 55.598 55.803 -0.056 0.000 1.060 118 Q CB 1.205 29.919 28.738 -0.040 0.000 1.429 118 Q HN 0.198 nan 8.270 nan 0.000 0.391 119 Q N 0.795 120.476 119.800 -0.200 0.000 2.303 119 Q HA 0.145 4.485 4.340 -0.000 0.000 0.257 119 Q C 1.048 176.926 176.000 -0.204 0.000 0.941 119 Q CA 0.009 55.584 55.803 -0.379 0.000 0.931 119 Q CB 1.789 29.860 28.738 -1.111 0.000 1.215 119 Q HN 0.463 nan 8.270 nan 0.000 0.437 120 S N 2.018 117.634 115.700 -0.141 0.000 2.419 120 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 120 S C 0.990 175.581 174.600 -0.015 0.000 1.016 120 S CA 1.261 59.427 58.200 -0.058 0.000 0.974 120 S CB -0.047 63.124 63.200 -0.048 0.000 0.786 120 S HN 0.679 nan 8.310 nan 0.000 0.492 121 N N 0.359 119.033 118.700 -0.044 0.000 2.398 121 N HA 0.080 4.820 4.740 -0.000 0.000 0.188 121 N C -0.421 175.258 175.510 0.280 0.000 1.122 121 N CA 0.011 53.099 53.050 0.064 0.000 0.866 121 N CB -0.343 38.163 38.487 0.032 0.000 0.970 121 N HN 0.295 nan 8.380 nan 0.000 0.462 122 F N 2.365 122.326 119.950 0.019 0.000 2.403 122 F HA 0.247 4.774 4.527 -0.000 0.000 0.326 122 F C 1.542 177.370 175.800 0.047 0.000 1.081 122 F CA -1.838 56.184 58.000 0.035 0.000 1.041 122 F CB 0.835 39.860 39.000 0.042 0.000 1.234 122 F HN 0.011 nan 8.300 nan 0.000 0.503 123 N N 0.263 119.099 118.700 0.227 0.000 2.449 123 N HA -0.048 4.692 4.740 -0.000 0.000 0.191 123 N C -0.541 175.104 175.510 0.226 0.000 1.161 123 N CA 0.448 53.599 53.050 0.169 0.000 0.863 123 N CB -0.436 38.119 38.487 0.114 0.000 0.980 123 N HN 0.659 nan 8.380 nan 0.000 0.458 124 H N -0.856 118.300 119.070 0.143 0.000 3.086 124 H HA 0.548 5.104 4.556 -0.000 0.000 0.353 124 H C -1.335 174.078 175.328 0.141 0.000 1.134 124 H CA -0.722 55.394 56.048 0.114 0.000 1.248 124 H CB 1.247 31.062 29.762 0.089 0.000 1.878 124 H HN 0.019 nan 8.280 nan 0.000 0.527 125 R N 2.650 122.769 120.500 -0.636 0.000 2.771 125 R HA 0.873 5.213 4.340 -0.000 0.000 0.274 125 R C -1.393 174.579 176.300 -0.546 0.000 0.987 125 R CA -1.010 54.860 56.100 -0.385 0.000 0.908 125 R CB 2.420 32.621 30.300 -0.166 0.000 1.213 125 R HN 0.604 nan 8.270 nan 0.000 0.468 126 A N 2.061 124.750 122.820 -0.218 0.000 2.413 126 A HA 0.602 4.922 4.320 -0.000 0.000 0.307 126 A C -0.472 177.086 177.584 -0.044 0.000 1.087 126 A CA -0.804 51.173 52.037 -0.100 0.000 0.750 126 A CB 0.932 19.952 19.000 0.034 0.000 1.296 126 A HN 0.651 nan 8.150 nan 0.000 0.423 127 I N 1.174 121.727 120.570 -0.029 0.000 2.556 127 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 127 I C -0.626 175.485 176.117 -0.009 0.000 1.114 127 I CA 0.065 61.352 61.300 -0.021 0.000 1.418 127 I CB 1.071 39.058 38.000 -0.022 0.000 1.394 127 I HN 0.250 nan 8.210 nan 0.000 0.552 128 V N 5.746 125.660 119.914 -0.000 0.000 2.407 128 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 128 V C -0.639 175.431 176.094 -0.040 0.000 1.018 128 V CA -0.725 61.589 62.300 0.022 0.000 0.842 128 V CB 1.619 33.498 31.823 0.095 0.000 0.996 128 V HN 0.588 nan 8.190 nan 0.000 0.426 129 D N 4.670 125.011 120.400 -0.099 0.000 2.344 129 D HA 0.451 5.091 4.640 -0.000 0.000 0.239 129 D C -0.211 175.869 176.300 -0.366 0.000 1.064 129 D CA -0.384 53.521 54.000 -0.159 0.000 0.829 129 D CB 2.559 43.303 40.800 -0.094 0.000 1.129 129 D HN 0.697 nan 8.370 nan 0.000 0.506 130 K N -0.584 119.545 120.400 -0.452 0.000 2.280 130 K HA 0.707 5.027 4.320 -0.000 0.000 0.234 130 K C 0.927 177.319 176.600 -0.346 0.000 1.028 130 K CA -0.783 55.045 56.287 -0.764 0.000 0.882 130 K CB 1.527 33.554 32.500 -0.788 0.000 1.194 130 K HN 0.327 nan 8.250 nan 0.000 0.458 131 G N -0.589 108.052 108.800 -0.266 0.000 2.284 131 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.261 131 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.261 131 G C 0.070 174.948 174.900 -0.037 0.000 0.997 131 G CA 0.187 45.234 45.100 -0.089 0.000 0.621 131 G HN 0.470 nan 8.290 nan 0.000 0.534 132 V N 1.664 121.554 119.914 -0.041 0.000 2.506 132 V HA 0.343 4.463 4.120 -0.000 0.000 0.296 132 V C 2.311 178.429 176.094 0.040 0.000 1.004 132 V CA 1.784 64.095 62.300 0.019 0.000 1.150 132 V CB -0.048 31.814 31.823 0.065 0.000 0.911 132 V HN 2.096 nan 8.190 nan 0.000 0.476 133 L N 2.547 123.790 121.223 0.034 0.000 3.839 133 L HA -0.287 4.053 4.340 -0.000 0.000 0.416 133 L C 1.863 178.758 176.870 0.042 0.000 1.195 133 L CA 2.736 57.597 54.840 0.036 0.000 0.946 133 L CB -3.182 38.900 42.059 0.038 0.000 1.891 133 L HN 1.181 nan 8.230 nan 0.000 0.963 134 K N -1.378 119.046 120.400 0.039 0.000 2.059 134 K HA -0.009 4.311 4.320 -0.000 0.000 0.212 134 K C 2.591 179.220 176.600 0.049 0.000 1.050 134 K CA 3.065 59.383 56.287 0.051 0.000 0.927 134 K CB -1.378 31.146 32.500 0.041 0.000 0.714 134 K HN 2.301 nan 8.250 nan 0.000 0.447 135 E N 0.394 120.617 120.200 0.038 0.000 2.049 135 E HA -0.021 4.329 4.350 -0.000 0.000 0.198 135 E C 2.574 179.196 176.600 0.038 0.000 1.007 135 E CA 2.469 58.890 56.400 0.035 0.000 0.809 135 E CB -1.211 28.505 29.700 0.027 0.000 0.749 135 E HN 0.991 nan 8.360 nan 0.000 0.450 136 A N 0.088 122.929 122.820 0.034 0.000 1.858 136 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 136 A C 2.710 180.317 177.584 0.039 0.000 1.190 136 A CA 1.848 53.904 52.037 0.032 0.000 0.617 136 A CB -1.092 17.923 19.000 0.025 0.000 0.827 136 A HN 0.702 nan 8.150 nan 0.000 0.443 137 C N -1.045 118.283 119.300 0.046 0.000 2.401 137 C HA -0.102 4.358 4.460 -0.000 0.000 0.276 137 C C 3.295 178.320 174.990 0.058 0.000 1.233 137 C CA 1.496 60.546 59.018 0.052 0.000 1.753 137 C CB -1.332 26.451 27.740 0.071 0.000 2.029 137 C HN 0.682 nan 8.230 nan 0.000 0.478 138 S N -0.056 115.682 115.700 0.063 0.000 2.383 138 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 138 S C 1.844 176.490 174.600 0.076 0.000 1.026 138 S CA 2.146 60.389 58.200 0.071 0.000 0.981 138 S CB -0.448 62.791 63.200 0.065 0.000 0.818 138 S HN 0.693 nan 8.310 nan 0.000 0.472 139 T N 3.050 117.641 114.554 0.063 0.000 2.684 139 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 139 T C 1.718 176.462 174.700 0.074 0.000 1.036 139 T CA 1.537 63.675 62.100 0.063 0.000 1.148 139 T CB -0.504 68.392 68.868 0.046 0.000 0.863 139 T HN 0.325 nan 8.240 nan 0.000 0.436 140 L N 0.283 121.543 121.223 0.061 0.000 2.043 140 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 140 L C 2.477 179.400 176.870 0.088 0.000 1.075 140 L CA 1.323 56.196 54.840 0.055 0.000 0.752 140 L CB -0.603 41.468 42.059 0.021 0.000 0.891 140 L HN 0.277 nan 8.230 nan 0.000 0.432 141 L N -1.247 120.043 121.223 0.111 0.000 2.056 141 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 141 L C 2.601 179.679 176.870 0.347 0.000 1.078 141 L CA 1.373 56.339 54.840 0.210 0.000 0.749 141 L CB -0.835 41.359 42.059 0.225 0.000 0.901 141 L HN 0.253 nan 8.230 nan 0.000 0.433 142 T N -1.304 113.392 114.554 0.236 0.000 2.708 142 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 142 T C 1.905 176.724 174.700 0.199 0.000 1.037 142 T CA 1.903 64.135 62.100 0.219 0.000 1.146 142 T CB -0.423 68.522 68.868 0.128 0.000 0.865 142 T HN 0.320 nan 8.240 nan 0.000 0.435 143 T N 1.978 116.620 114.554 0.147 0.000 2.684 143 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 143 T C 1.526 176.284 174.700 0.097 0.000 1.036 143 T CA 1.284 63.445 62.100 0.102 0.000 1.148 143 T CB -0.616 68.299 68.868 0.079 0.000 0.863 143 T HN 0.352 nan 8.240 nan 0.000 0.436 144 F N 1.316 121.237 119.950 -0.048 0.000 2.046 144 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 144 F C 1.770 177.450 175.800 -0.200 0.000 1.123 144 F CA 1.394 59.283 58.000 -0.184 0.000 1.199 144 F CB -0.570 38.214 39.000 -0.361 0.000 0.972 144 F HN 0.095 nan 8.300 nan 0.000 0.474 145 F N 0.838 120.872 119.950 0.141 0.000 2.333 145 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 145 F C 2.526 178.285 175.800 -0.068 0.000 1.083 145 F CA 1.564 59.571 58.000 0.012 0.000 1.395 145 F CB -1.451 37.628 39.000 0.131 0.000 1.056 145 F HN 0.036 nan 8.300 nan 0.000 0.529 146 K N 0.501 120.964 120.400 0.105 0.000 1.984 146 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 146 K C 1.856 178.434 176.600 -0.037 0.000 1.046 146 K CA 1.822 58.135 56.287 0.043 0.000 0.934 146 K CB -1.631 30.896 32.500 0.045 0.000 0.717 146 K HN 0.327 nan 8.250 nan 0.000 0.438 147 N N 0.292 118.931 118.700 -0.101 0.000 2.149 147 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 147 N C 1.725 177.127 175.510 -0.180 0.000 1.019 147 N CA 1.532 54.499 53.050 -0.138 0.000 0.857 147 N CB -0.223 38.161 38.487 -0.171 0.000 0.997 147 N HN 0.320 nan 8.380 nan 0.000 0.426 148 L N 1.046 122.096 121.223 -0.289 0.000 2.017 148 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 148 L C 2.087 178.894 176.870 -0.106 0.000 1.073 148 L CA 1.634 56.313 54.840 -0.269 0.000 0.745 148 L CB -0.562 41.241 42.059 -0.427 0.000 0.894 148 L HN 0.153 nan 8.230 nan 0.000 0.432 149 R N -0.521 119.954 120.500 -0.042 0.000 2.120 149 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 149 R C 2.174 178.465 176.300 -0.015 0.000 1.123 149 R CA 1.127 57.226 56.100 -0.001 0.000 0.975 149 R CB -0.672 29.647 30.300 0.031 0.000 0.866 149 R HN 0.512 nan 8.270 nan 0.000 0.446 150 A N 1.429 124.232 122.820 -0.029 0.000 1.969 150 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 150 A C 1.617 179.183 177.584 -0.030 0.000 1.169 150 A CA 1.481 53.503 52.037 -0.026 0.000 0.635 150 A CB -0.340 18.643 19.000 -0.029 0.000 0.810 150 A HN 0.291 nan 8.150 nan 0.000 0.445 151 N N -0.653 118.020 118.700 -0.046 0.000 2.333 151 N HA 0.049 4.789 4.740 -0.000 0.000 0.178 151 N C 0.850 176.342 175.510 -0.030 0.000 1.018 151 N CA 0.629 53.654 53.050 -0.042 0.000 0.882 151 N CB -0.025 38.426 38.487 -0.060 0.000 0.984 151 N HN 0.391 nan 8.380 nan 0.000 0.434 152 K N 0.000 120.383 120.400 -0.028 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 152 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543