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 1w7w_1_D DATA FIRST_RESID 1 DATA SEQUENCE AELERTFIAI KPDGVQRGLI SEIISRFERK GFKLVGIKVL IPTKQFAQQH DATA SEQUENCE YHDLKERPFF NGLCDFLSSG PVIAMVWEGE GVITYGRKLI GATDPQKSAP DATA SEQUENCE GTIRGDLAVV VGRNIIHGSD GPETAKDEIK LWFKPEELVS FTSNSEKWIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.540 177.584 -0.073 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 E N 0.773 120.868 120.200 -0.175 0.000 2.444 2 E HA 0.393 4.743 4.350 -0.001 0.000 0.191 2 E C 0.514 177.013 176.600 -0.169 0.000 1.041 2 E CA -0.014 56.213 56.400 -0.288 0.000 0.883 2 E CB 0.039 29.257 29.700 -0.803 0.000 1.024 2 E HN 0.552 nan 8.360 nan 0.000 0.470 3 L N 1.229 122.392 121.223 -0.101 0.000 2.808 3 L HA 0.209 4.548 4.340 -0.001 0.000 0.246 3 L C 0.761 177.612 176.870 -0.031 0.000 1.153 3 L CA -0.276 54.522 54.840 -0.070 0.000 0.956 3 L CB 0.370 42.386 42.059 -0.072 0.000 1.270 3 L HN 0.198 nan 8.230 nan 0.000 0.528 4 E N 1.972 122.165 120.200 -0.012 0.000 2.414 4 E HA 0.125 4.475 4.350 -0.001 0.000 0.263 4 E C -0.348 176.259 176.600 0.011 0.000 1.000 4 E CA 0.031 56.435 56.400 0.007 0.000 0.914 4 E CB 0.673 30.385 29.700 0.020 0.000 0.948 4 E HN 0.220 nan 8.360 nan 0.000 0.444 5 R N 2.253 122.762 120.500 0.016 0.000 2.807 5 R HA 0.441 4.781 4.340 -0.001 0.000 0.276 5 R C -0.756 175.574 176.300 0.051 0.000 0.979 5 R CA -0.765 55.350 56.100 0.024 0.000 0.928 5 R CB 2.342 32.645 30.300 0.006 0.000 1.191 5 R HN 0.525 nan 8.270 nan 0.000 0.471 6 T N 0.577 115.177 114.554 0.077 0.000 2.883 6 T HA 0.529 4.879 4.350 -0.001 0.000 0.296 6 T C -1.764 173.047 174.700 0.185 0.000 1.117 6 T CA -0.567 61.605 62.100 0.119 0.000 1.006 6 T CB 1.084 69.999 68.868 0.079 0.000 1.191 6 T HN 0.345 nan 8.240 nan 0.000 0.508 7 F N 4.486 124.470 119.950 0.057 0.000 2.427 7 F HA 0.729 5.256 4.527 -0.000 0.000 0.346 7 F C -1.169 174.658 175.800 0.045 0.000 1.120 7 F CA -1.348 56.683 58.000 0.051 0.000 1.033 7 F CB 0.630 39.688 39.000 0.095 0.000 1.126 7 F HN 0.310 nan 8.300 nan 0.000 0.462 8 I N 5.749 125.912 120.570 -0.677 0.000 2.498 8 I HA 0.611 4.781 4.170 -0.001 0.000 0.290 8 I C -0.600 174.984 176.117 -0.887 0.000 1.032 8 I CA -0.871 60.053 61.300 -0.626 0.000 1.073 8 I CB 1.095 38.808 38.000 -0.479 0.000 1.251 8 I HN 0.744 nan 8.210 nan 0.000 0.426 9 A N 7.262 129.675 122.820 -0.679 0.000 2.374 9 A HA 0.790 5.109 4.320 -0.001 0.000 0.305 9 A C -0.705 176.746 177.584 -0.222 0.000 1.053 9 A CA -0.525 51.180 52.037 -0.553 0.000 0.726 9 A CB 1.254 19.821 19.000 -0.722 0.000 1.229 9 A HN 0.615 nan 8.150 nan 0.000 0.431 10 I N 2.924 123.404 120.570 -0.151 0.000 2.312 10 I HA 0.155 4.325 4.170 -0.001 0.000 0.291 10 I C 0.376 176.476 176.117 -0.028 0.000 1.031 10 I CA -0.293 60.975 61.300 -0.053 0.000 1.293 10 I CB 1.074 39.057 38.000 -0.029 0.000 1.403 10 I HN 0.654 nan 8.210 nan 0.000 0.484 11 K N 7.254 127.669 120.400 0.026 0.000 2.276 11 K HA 0.101 4.421 4.320 -0.001 0.000 0.259 11 K C -1.557 175.029 176.600 -0.024 0.000 1.001 11 K CA -1.145 55.161 56.287 0.033 0.000 0.927 11 K CB 0.269 32.871 32.500 0.170 0.000 0.969 11 K HN 0.238 nan 8.250 nan 0.000 0.490 12 P HA -0.283 nan 4.420 nan 0.000 0.218 12 P C 0.654 177.920 177.300 -0.057 0.000 1.154 12 P CA 1.674 64.665 63.100 -0.181 0.000 0.872 12 P CB 0.059 31.503 31.700 -0.426 0.000 0.790 13 D N -1.308 119.124 120.400 0.053 0.000 2.178 13 D HA -0.102 4.538 4.640 -0.001 0.000 0.202 13 D C 2.165 178.531 176.300 0.109 0.000 0.974 13 D CA 1.725 55.835 54.000 0.183 0.000 0.841 13 D CB -1.450 39.581 40.800 0.385 0.000 0.953 13 D HN 0.167 nan 8.370 nan 0.000 0.478 14 G N 1.087 109.941 108.800 0.091 0.000 2.414 14 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.215 14 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.215 14 G C 1.941 176.865 174.900 0.040 0.000 1.188 14 G CA 1.367 46.505 45.100 0.063 0.000 0.783 14 G HN 0.285 nan 8.290 nan 0.000 0.537 15 V N 0.524 120.452 119.914 0.023 0.000 2.295 15 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 15 V C 2.792 178.897 176.094 0.018 0.000 1.049 15 V CA 2.212 64.520 62.300 0.014 0.000 1.024 15 V CB -0.612 31.210 31.823 -0.002 0.000 0.648 15 V HN 0.330 nan 8.190 nan 0.000 0.447 16 Q N 0.075 119.887 119.800 0.020 0.000 2.234 16 Q HA -0.113 4.227 4.340 -0.001 0.000 0.206 16 Q C 2.004 178.023 176.000 0.032 0.000 0.980 16 Q CA 1.463 57.281 55.803 0.025 0.000 0.869 16 Q CB -0.202 28.555 28.738 0.033 0.000 0.912 16 Q HN 0.546 nan 8.270 nan 0.000 0.436 17 R N -1.095 119.428 120.500 0.039 0.000 2.480 17 R HA 0.239 4.579 4.340 -0.001 0.000 0.277 17 R C 0.384 176.703 176.300 0.031 0.000 1.008 17 R CA 0.411 56.533 56.100 0.037 0.000 1.090 17 R CB 0.108 30.434 30.300 0.044 0.000 1.234 17 R HN 0.259 nan 8.270 nan 0.000 0.549 18 G N 1.670 110.487 108.800 0.028 0.000 2.395 18 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.300 18 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.300 18 G C 0.345 175.263 174.900 0.029 0.000 0.998 18 G CA 0.165 45.281 45.100 0.026 0.000 1.046 18 G HN 0.384 nan 8.290 nan 0.000 0.513 19 L N -0.744 120.499 121.223 0.033 0.000 2.700 19 L HA 0.339 4.679 4.340 -0.001 0.000 0.234 19 L C 2.506 179.401 176.870 0.041 0.000 1.156 19 L CA -0.511 54.351 54.840 0.036 0.000 0.946 19 L CB -0.122 41.960 42.059 0.039 0.000 1.216 19 L HN 0.376 nan 8.230 nan 0.000 0.493 20 I N 0.089 120.683 120.570 0.039 0.000 2.099 20 I HA -0.312 3.858 4.170 -0.001 0.000 0.239 20 I C 2.796 178.949 176.117 0.061 0.000 1.066 20 I CA 1.885 63.212 61.300 0.046 0.000 1.324 20 I CB -0.378 37.646 38.000 0.041 0.000 1.037 20 I HN 0.447 nan 8.210 nan 0.000 0.401 21 S N 0.747 116.480 115.700 0.055 0.000 2.353 21 S HA -0.279 4.191 4.470 -0.001 0.000 0.222 21 S C 1.932 176.571 174.600 0.066 0.000 1.035 21 S CA 1.593 59.831 58.200 0.063 0.000 1.025 21 S CB -0.568 62.661 63.200 0.049 0.000 0.902 21 S HN 0.416 nan 8.310 nan 0.000 0.440 22 E N 1.738 121.970 120.200 0.053 0.000 2.049 22 E HA -0.135 4.215 4.350 -0.001 0.000 0.198 22 E C 1.815 178.453 176.600 0.064 0.000 1.007 22 E CA 1.897 58.326 56.400 0.049 0.000 0.809 22 E CB -0.758 28.965 29.700 0.038 0.000 0.749 22 E HN 0.714 nan 8.360 nan 0.000 0.450 23 I N 0.038 120.651 120.570 0.072 0.000 2.142 23 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 23 I C 2.451 178.651 176.117 0.138 0.000 1.078 23 I CA 1.212 62.572 61.300 0.100 0.000 1.343 23 I CB -0.298 37.745 38.000 0.073 0.000 1.046 23 I HN 0.157 nan 8.210 nan 0.000 0.405 24 I N 0.701 121.347 120.570 0.126 0.000 2.248 24 I HA -0.346 3.823 4.170 -0.001 0.000 0.248 24 I C 2.749 178.965 176.117 0.165 0.000 1.107 24 I CA 1.814 63.224 61.300 0.184 0.000 1.373 24 I CB -0.391 37.755 38.000 0.243 0.000 1.055 24 I HN 0.385 nan 8.210 nan 0.000 0.418 25 S N 0.969 116.742 115.700 0.121 0.000 2.368 25 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 25 S C 2.148 176.773 174.600 0.042 0.000 1.030 25 S CA 0.540 58.791 58.200 0.085 0.000 0.999 25 S CB -0.323 62.911 63.200 0.057 0.000 0.844 25 S HN 0.313 nan 8.310 nan 0.000 0.459 26 R N 0.622 121.144 120.500 0.037 0.000 2.117 26 R HA 0.002 4.342 4.340 -0.001 0.000 0.243 26 R C 1.855 178.061 176.300 -0.158 0.000 1.143 26 R CA 1.356 57.426 56.100 -0.050 0.000 0.968 26 R CB -1.248 29.021 30.300 -0.051 0.000 0.863 26 R HN 0.555 nan 8.270 nan 0.000 0.444 27 F N 0.770 120.551 119.950 -0.282 0.000 2.147 27 F HA -0.012 4.515 4.527 -0.001 0.000 0.291 27 F C 2.659 178.259 175.800 -0.334 0.000 1.093 27 F CA 1.028 58.738 58.000 -0.483 0.000 1.263 27 F CB -0.556 37.591 39.000 -1.422 0.000 1.036 27 F HN 0.091 nan 8.300 nan 0.000 0.481 28 E N 1.126 121.335 120.200 0.016 0.000 2.049 28 E HA -0.293 4.057 4.350 -0.001 0.000 0.198 28 E C 2.332 178.987 176.600 0.092 0.000 1.007 28 E CA 1.938 58.485 56.400 0.245 0.000 0.809 28 E CB -0.180 29.707 29.700 0.311 0.000 0.749 28 E HN 0.418 nan 8.360 nan 0.000 0.450 29 R N 0.425 120.932 120.500 0.012 0.000 2.241 29 R HA -0.135 4.205 4.340 -0.001 0.000 0.224 29 R C 2.097 178.313 176.300 -0.139 0.000 1.101 29 R CA 1.614 57.687 56.100 -0.045 0.000 0.995 29 R CB -0.229 30.044 30.300 -0.045 0.000 0.870 29 R HN -0.023 nan 8.270 nan 0.000 0.463 30 K N 0.379 120.640 120.400 -0.232 0.000 2.103 30 K HA -0.023 4.296 4.320 -0.001 0.000 0.204 30 K C 1.218 177.509 176.600 -0.514 0.000 1.052 30 K CA 1.892 57.914 56.287 -0.440 0.000 0.945 30 K CB 0.025 32.127 32.500 -0.664 0.000 0.722 30 K HN 0.430 nan 8.250 nan 0.000 0.443 31 G N -1.853 106.721 108.800 -0.376 0.000 2.485 31 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.181 31 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.181 31 G C -0.195 174.671 174.900 -0.057 0.000 0.999 31 G CA -0.213 44.732 45.100 -0.258 0.000 0.721 31 G HN 0.101 nan 8.290 nan 0.000 0.486 32 F N 2.180 122.234 119.950 0.173 0.000 2.490 32 F HA 0.530 5.057 4.527 -0.000 0.000 0.336 32 F C 1.103 177.225 175.800 0.537 0.000 1.178 32 F CA -0.231 57.981 58.000 0.353 0.000 1.301 32 F CB 0.703 39.956 39.000 0.421 0.000 1.175 32 F HN 0.266 nan 8.300 nan 0.000 0.593 33 K N 1.514 122.312 120.400 0.664 0.000 2.270 33 K HA 0.612 4.932 4.320 -0.001 0.000 0.255 33 K C -1.366 175.221 176.600 -0.023 0.000 0.936 33 K CA -1.069 55.445 56.287 0.379 0.000 0.809 33 K CB 1.919 34.523 32.500 0.173 0.000 1.131 33 K HN 0.474 nan 8.250 nan 0.000 0.427 34 L N 4.640 125.591 121.223 -0.454 0.000 2.485 34 L HA 0.034 4.373 4.340 -0.001 0.000 0.279 34 L C 0.404 177.052 176.870 -0.370 0.000 1.124 34 L CA 0.234 54.477 54.840 -0.995 0.000 0.888 34 L CB 1.015 42.539 42.059 -0.890 0.000 1.217 34 L HN 0.723 nan 8.230 nan 0.000 0.464 35 V N 1.904 121.591 119.914 -0.378 0.000 3.578 35 V HA 0.664 4.784 4.120 -0.001 0.000 0.290 35 V C 0.644 176.603 176.094 -0.225 0.000 1.376 35 V CA 0.482 62.679 62.300 -0.171 0.000 1.083 35 V CB -0.145 31.584 31.823 -0.155 0.000 0.911 35 V HN 0.783 nan 8.190 nan 0.000 0.433 36 G N 0.143 108.718 108.800 -0.376 0.000 2.728 36 G HA2 0.684 4.644 3.960 -0.001 0.000 0.294 36 G HA3 0.684 4.644 3.960 -0.001 0.000 0.294 36 G C -1.766 172.965 174.900 -0.281 0.000 1.398 36 G CA -0.359 44.499 45.100 -0.404 0.000 1.183 36 G HN 0.321 nan 8.290 nan 0.000 0.578 37 I N 1.244 121.871 120.570 0.095 0.000 2.787 37 I HA 0.733 4.903 4.170 -0.001 0.000 0.294 37 I C -1.467 174.822 176.117 0.286 0.000 1.365 37 I CA -0.977 60.449 61.300 0.209 0.000 1.029 37 I CB 2.430 40.441 38.000 0.017 0.000 1.313 37 I HN 0.802 nan 8.210 nan 0.000 0.431 38 K N 5.366 125.905 120.400 0.232 0.000 2.607 38 K HA 0.654 4.974 4.320 -0.001 0.000 0.287 38 K C -2.268 174.362 176.600 0.051 0.000 0.996 38 K CA -0.832 55.514 56.287 0.098 0.000 0.876 38 K CB 2.272 34.782 32.500 0.017 0.000 1.496 38 K HN 0.303 nan 8.250 nan 0.000 0.415 39 V N 3.014 122.937 119.914 0.015 0.000 2.628 39 V HA 0.827 4.947 4.120 -0.001 0.000 0.306 39 V C -1.338 174.743 176.094 -0.022 0.000 1.045 39 V CA -0.545 61.758 62.300 0.005 0.000 0.905 39 V CB 1.263 33.088 31.823 0.002 0.000 0.997 39 V HN 0.805 nan 8.190 nan 0.000 0.436 40 L N 4.234 125.446 121.223 -0.020 0.000 2.710 40 L HA 0.670 5.009 4.340 -0.001 0.000 0.260 40 L C -1.703 175.135 176.870 -0.053 0.000 0.993 40 L CA -0.944 53.859 54.840 -0.062 0.000 0.877 40 L CB 2.260 44.245 42.059 -0.123 0.000 1.461 40 L HN 0.530 nan 8.230 nan 0.000 0.413 41 I N 2.072 122.590 120.570 -0.087 0.000 2.347 41 I HA 0.375 4.544 4.170 -0.001 0.000 0.283 41 I C -2.097 173.953 176.117 -0.112 0.000 1.058 41 I CA -1.620 59.636 61.300 -0.073 0.000 1.202 41 I CB 1.178 39.140 38.000 -0.062 0.000 1.386 41 I HN 0.443 nan 8.210 nan 0.000 0.475 42 P HA -0.019 nan 4.420 nan 0.000 0.264 42 P C 0.142 177.410 177.300 -0.053 0.000 1.183 42 P CA 0.094 63.116 63.100 -0.130 0.000 0.763 42 P CB 0.302 32.035 31.700 0.055 0.000 0.807 43 T N -0.380 114.145 114.554 -0.049 0.000 2.899 43 T HA 0.165 4.515 4.350 -0.001 0.000 0.295 43 T C 1.252 175.986 174.700 0.057 0.000 1.033 43 T CA -0.618 61.483 62.100 0.001 0.000 1.084 43 T CB 0.967 69.834 68.868 -0.000 0.000 0.979 43 T HN 0.219 nan 8.240 nan 0.000 0.532 44 K N 1.210 121.633 120.400 0.038 0.000 2.089 44 K HA -0.276 4.044 4.320 -0.001 0.000 0.210 44 K C 2.285 178.917 176.600 0.052 0.000 1.048 44 K CA 2.290 58.602 56.287 0.041 0.000 0.926 44 K CB -0.560 31.957 32.500 0.027 0.000 0.714 44 K HN 0.848 nan 8.250 nan 0.000 0.448 45 Q N -0.912 118.923 119.800 0.058 0.000 1.990 45 Q HA -0.190 4.150 4.340 -0.001 0.000 0.200 45 Q C 2.052 178.085 176.000 0.055 0.000 0.980 45 Q CA 1.770 57.608 55.803 0.059 0.000 0.832 45 Q CB -0.446 28.321 28.738 0.048 0.000 0.897 45 Q HN 0.393 nan 8.270 nan 0.000 0.427 46 F N 1.234 121.130 119.950 -0.090 0.000 2.087 46 F HA -0.287 4.240 4.527 -0.000 0.000 0.299 46 F C 2.159 177.878 175.800 -0.134 0.000 1.100 46 F CA 1.921 59.816 58.000 -0.176 0.000 1.226 46 F CB -0.638 38.192 39.000 -0.282 0.000 0.983 46 F HN 0.247 nan 8.300 nan 0.000 0.479 47 A N -0.263 122.604 122.820 0.077 0.000 1.948 47 A HA -0.290 4.030 4.320 -0.001 0.000 0.220 47 A C 2.096 179.752 177.584 0.120 0.000 1.177 47 A CA 2.063 54.159 52.037 0.100 0.000 0.636 47 A CB -0.845 18.250 19.000 0.159 0.000 0.815 47 A HN 0.663 nan 8.150 nan 0.000 0.449 48 Q N -0.642 119.213 119.800 0.093 0.000 2.172 48 Q HA -0.186 4.153 4.340 -0.001 0.000 0.200 48 Q C 1.995 178.187 176.000 0.320 0.000 0.964 48 Q CA 1.356 57.329 55.803 0.284 0.000 0.855 48 Q CB -0.169 28.757 28.738 0.313 0.000 0.918 48 Q HN 1.005 nan 8.270 nan 0.000 0.444 49 Q N -0.804 119.004 119.800 0.015 0.000 2.403 49 Q HA -0.068 4.272 4.340 -0.001 0.000 0.203 49 Q C 1.154 177.084 176.000 -0.117 0.000 0.932 49 Q CA 0.755 56.500 55.803 -0.096 0.000 0.945 49 Q CB 0.031 28.607 28.738 -0.270 0.000 1.045 49 Q HN 0.418 nan 8.270 nan 0.000 0.511 50 H N -0.176 118.799 119.070 -0.158 0.000 2.361 50 H HA 0.031 4.586 4.556 -0.000 0.000 0.308 50 H C 0.300 175.693 175.328 0.108 0.000 1.053 50 H CA 0.890 56.859 56.048 -0.131 0.000 1.377 50 H CB 0.125 29.722 29.762 -0.275 0.000 1.434 50 H HN 0.188 nan 8.280 nan 0.000 0.548 51 Y N 2.757 123.197 120.300 0.233 0.000 2.496 51 Y HA 0.047 4.597 4.550 -0.001 0.000 0.313 51 Y C 2.009 178.134 175.900 0.375 0.000 1.184 51 Y CA 0.247 58.511 58.100 0.272 0.000 1.275 51 Y CB -0.809 37.893 38.460 0.403 0.000 1.103 51 Y HN 0.584 nan 8.280 nan 0.000 0.513 52 H N -1.358 117.861 119.070 0.249 0.000 2.387 52 H HA -0.164 4.392 4.556 -0.001 0.000 0.299 52 H C 0.712 176.005 175.328 -0.058 0.000 1.099 52 H CA 1.691 57.771 56.048 0.053 0.000 1.315 52 H CB -0.231 29.523 29.762 -0.012 0.000 1.380 52 H HN 0.258 nan 8.280 nan 0.000 0.513 53 D N 0.831 120.800 120.400 -0.717 0.000 2.392 53 D HA -0.003 4.636 4.640 -0.001 0.000 0.228 53 D C 1.441 177.627 176.300 -0.190 0.000 1.003 53 D CA 0.463 54.188 54.000 -0.457 0.000 0.917 53 D CB 0.244 40.805 40.800 -0.398 0.000 0.890 53 D HN 0.481 nan 8.370 nan 0.000 0.532 54 L N 0.168 121.329 121.223 -0.103 0.000 2.906 54 L HA 0.132 4.472 4.340 -0.001 0.000 0.255 54 L C 1.922 178.612 176.870 -0.299 0.000 1.166 54 L CA -0.167 54.648 54.840 -0.043 0.000 0.977 54 L CB 0.283 42.493 42.059 0.252 0.000 1.313 54 L HN -0.115 nan 8.230 nan 0.000 0.549 55 K N -0.331 119.620 120.400 -0.748 0.000 2.442 55 K HA -0.119 4.201 4.320 -0.001 0.000 0.198 55 K C 0.996 177.226 176.600 -0.617 0.000 1.044 55 K CA 0.966 56.398 56.287 -1.426 0.000 0.948 55 K CB 0.105 31.915 32.500 -1.150 0.000 0.762 55 K HN 0.242 nan 8.250 nan 0.000 0.472 56 E N 0.999 120.972 120.200 -0.378 0.000 2.190 56 E HA 0.028 4.378 4.350 -0.001 0.000 0.191 56 E C 0.456 176.910 176.600 -0.244 0.000 0.978 56 E CA 0.436 56.689 56.400 -0.245 0.000 0.839 56 E CB 0.095 29.687 29.700 -0.181 0.000 0.787 56 E HN 0.253 nan 8.360 nan 0.000 0.473 57 R N 1.567 121.856 120.500 -0.350 0.000 2.774 57 R HA 0.062 4.402 4.340 -0.001 0.000 0.269 57 R C -1.536 174.480 176.300 -0.474 0.000 1.068 57 R CA -1.266 54.496 56.100 -0.563 0.000 1.180 57 R CB -0.896 28.636 30.300 -1.280 0.000 1.077 57 R HN 0.010 nan 8.270 nan 0.000 0.513 58 P HA 0.057 nan 4.420 nan 0.000 0.255 58 P C -0.002 177.268 177.300 -0.051 0.000 1.301 58 P CA 0.559 63.564 63.100 -0.158 0.000 0.817 58 P CB 0.047 31.715 31.700 -0.052 0.000 1.259 59 F N -5.042 114.943 119.950 0.059 0.000 2.798 59 F HA 0.348 4.875 4.527 -0.000 0.000 0.328 59 F C 1.503 177.314 175.800 0.018 0.000 1.098 59 F CA -1.220 56.791 58.000 0.018 0.000 1.172 59 F CB -1.170 37.818 39.000 -0.019 0.000 1.072 59 F HN -0.303 nan 8.300 nan 0.000 0.555 60 F N 2.792 122.666 119.950 -0.127 0.000 2.091 60 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 60 F C 2.267 178.101 175.800 0.056 0.000 1.103 60 F CA 2.384 60.368 58.000 -0.026 0.000 1.228 60 F CB -0.665 38.274 39.000 -0.101 0.000 0.984 60 F HN 0.164 nan 8.300 nan 0.000 0.477 61 N N 0.280 118.937 118.700 -0.072 0.000 2.084 61 N HA -0.084 4.656 4.740 -0.001 0.000 0.190 61 N C 2.164 177.622 175.510 -0.087 0.000 1.030 61 N CA 1.896 54.864 53.050 -0.136 0.000 0.849 61 N CB -1.050 37.453 38.487 0.027 0.000 1.012 61 N HN 0.375 nan 8.380 nan 0.000 0.423 62 G N 0.488 109.292 108.800 0.006 0.000 2.446 62 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 62 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 62 G C 1.426 176.344 174.900 0.029 0.000 1.168 62 G CA 0.861 45.980 45.100 0.032 0.000 0.771 62 G HN 0.278 nan 8.290 nan 0.000 0.551 63 L N 0.617 121.828 121.223 -0.020 0.000 1.989 63 L HA -0.090 4.250 4.340 -0.001 0.000 0.211 63 L C 3.114 180.014 176.870 0.049 0.000 1.071 63 L CA 1.304 56.092 54.840 -0.086 0.000 0.749 63 L CB -0.957 40.841 42.059 -0.435 0.000 0.890 63 L HN 0.303 nan 8.230 nan 0.000 0.431 64 C N -0.756 118.496 119.300 -0.080 0.000 2.413 64 C HA -0.166 4.294 4.460 -0.001 0.000 0.277 64 C C 2.440 177.472 174.990 0.070 0.000 1.265 64 C CA 0.477 59.499 59.018 0.006 0.000 1.752 64 C CB -0.937 26.632 27.740 -0.285 0.000 1.998 64 C HN 0.556 nan 8.230 nan 0.000 0.489 65 D N -0.073 120.361 120.400 0.056 0.000 2.097 65 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 65 D C 1.808 178.196 176.300 0.147 0.000 0.984 65 D CA 1.148 55.200 54.000 0.086 0.000 0.826 65 D CB -0.458 40.389 40.800 0.079 0.000 0.973 65 D HN 0.477 nan 8.370 nan 0.000 0.460 66 F N 1.506 121.483 119.950 0.045 0.000 2.102 66 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 66 F C 1.992 177.858 175.800 0.110 0.000 1.105 66 F CA 0.673 58.712 58.000 0.065 0.000 1.239 66 F CB -0.428 38.605 39.000 0.055 0.000 0.991 66 F HN -0.132 nan 8.300 nan 0.000 0.474 67 L N 0.258 121.561 121.223 0.133 0.000 2.642 67 L HA -0.057 4.282 4.340 -0.001 0.000 0.236 67 L C 1.543 178.427 176.870 0.022 0.000 1.169 67 L CA 1.551 56.444 54.840 0.087 0.000 0.851 67 L CB -0.822 41.459 42.059 0.370 0.000 0.968 67 L HN 0.347 nan 8.230 nan 0.000 0.453 68 S N -4.390 111.302 115.700 -0.013 0.000 2.847 68 S HA 0.087 4.557 4.470 -0.001 0.000 0.254 68 S C 1.428 176.001 174.600 -0.046 0.000 1.039 68 S CA 0.108 58.301 58.200 -0.012 0.000 1.113 68 S CB -0.304 62.913 63.200 0.028 0.000 1.092 68 S HN 0.392 nan 8.310 nan 0.000 0.620 69 S N 0.686 116.327 115.700 -0.099 0.000 2.607 69 S HA 0.535 5.005 4.470 -0.001 0.000 0.224 69 S C 0.957 175.503 174.600 -0.089 0.000 0.969 69 S CA 0.296 58.453 58.200 -0.072 0.000 0.927 69 S CB -0.035 63.138 63.200 -0.045 0.000 0.772 69 S HN 0.994 nan 8.310 nan 0.000 0.533 70 G N 1.052 109.782 108.800 -0.118 0.000 2.488 70 G HA2 0.503 4.463 3.960 -0.001 0.000 0.301 70 G HA3 0.503 4.463 3.960 -0.001 0.000 0.301 70 G C -3.495 171.359 174.900 -0.077 0.000 1.339 70 G CA -1.043 44.004 45.100 -0.088 0.000 0.803 70 G HN 0.060 nan 8.290 nan 0.000 0.482 71 P HA 0.437 nan 4.420 nan 0.000 0.270 71 P C -0.738 176.543 177.300 -0.032 0.000 1.223 71 P CA -0.072 63.007 63.100 -0.036 0.000 0.785 71 P CB 1.737 33.422 31.700 -0.025 0.000 0.923 72 V N 3.104 123.015 119.914 -0.006 0.000 2.760 72 V HA 0.261 4.380 4.120 -0.001 0.000 0.309 72 V C 0.036 176.134 176.094 0.007 0.000 1.077 72 V CA -0.723 61.580 62.300 0.006 0.000 0.910 72 V CB 2.192 34.057 31.823 0.071 0.000 1.008 72 V HN 0.370 nan 8.190 nan 0.000 0.424 73 I N 4.172 124.730 120.570 -0.021 0.000 2.291 73 I HA 0.527 4.697 4.170 -0.001 0.000 0.290 73 I C 0.605 176.685 176.117 -0.062 0.000 1.050 73 I CA -0.092 61.200 61.300 -0.013 0.000 1.245 73 I CB 1.121 39.118 38.000 -0.005 0.000 1.405 73 I HN 0.705 nan 8.210 nan 0.000 0.478 74 A N 8.391 131.213 122.820 0.004 0.000 2.309 74 A HA 0.889 5.208 4.320 -0.001 0.000 0.298 74 A C -0.154 177.576 177.584 0.243 0.000 1.165 74 A CA -0.392 51.654 52.037 0.015 0.000 0.821 74 A CB 0.982 20.090 19.000 0.180 0.000 1.102 74 A HN 0.748 nan 8.150 nan 0.000 0.500 75 M N 1.389 121.009 119.600 0.034 0.000 2.569 75 M HA 0.486 4.965 4.480 -0.001 0.000 0.279 75 M C -1.490 174.698 176.300 -0.186 0.000 1.253 75 M CA -0.633 54.640 55.300 -0.046 0.000 0.867 75 M CB 2.676 35.230 32.600 -0.077 0.000 1.727 75 M HN 0.285 nan 8.290 nan 0.000 0.467 76 V N 0.950 120.608 119.914 -0.427 0.000 2.482 76 V HA 0.455 4.575 4.120 -0.001 0.000 0.295 76 V C -1.779 174.058 176.094 -0.427 0.000 1.026 76 V CA -0.484 61.616 62.300 -0.333 0.000 0.856 76 V CB 1.439 32.971 31.823 -0.484 0.000 1.001 76 V HN 0.785 nan 8.190 nan 0.000 0.424 77 W N 2.416 123.631 121.300 -0.141 0.000 2.573 77 W HA 0.675 5.335 4.660 -0.001 0.000 0.326 77 W C 0.178 176.661 176.519 -0.059 0.000 1.049 77 W CA -0.368 56.935 57.345 -0.071 0.000 1.220 77 W CB 1.509 30.936 29.460 -0.054 0.000 1.373 77 W HN 0.572 nan 8.180 nan 0.000 0.507 78 E N 1.961 122.283 120.200 0.202 0.000 2.199 78 E HA 0.752 5.102 4.350 -0.001 0.000 0.269 78 E C -0.175 176.578 176.600 0.256 0.000 0.899 78 E CA -0.690 55.784 56.400 0.124 0.000 0.772 78 E CB 1.641 31.351 29.700 0.015 0.000 1.155 78 E HN 0.639 nan 8.360 nan 0.000 0.408 79 G N 2.628 111.552 108.800 0.207 0.000 2.358 79 G HA2 0.006 3.965 3.960 -0.001 0.000 0.301 79 G HA3 0.006 3.965 3.960 -0.001 0.000 0.301 79 G C -1.458 173.622 174.900 0.299 0.000 1.539 79 G CA -0.971 44.387 45.100 0.429 0.000 0.893 79 G HN 0.583 nan 8.290 nan 0.000 0.636 80 E N -0.040 120.393 120.200 0.389 0.000 2.415 80 E HA 0.408 4.758 4.350 -0.001 0.000 0.260 80 E C 1.416 178.181 176.600 0.274 0.000 1.016 80 E CA 1.186 57.743 56.400 0.262 0.000 0.924 80 E CB 0.161 30.035 29.700 0.290 0.000 0.961 80 E HN 2.070 nan 8.360 nan 0.000 0.459 81 G N 3.129 112.023 108.800 0.157 0.000 2.166 81 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.260 81 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.260 81 G C 0.818 175.783 174.900 0.108 0.000 0.986 81 G CA 0.406 45.593 45.100 0.145 0.000 0.683 81 G HN 0.587 nan 8.290 nan 0.000 0.527 82 V N 0.551 120.438 119.914 -0.044 0.000 2.332 82 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 82 V C 2.664 178.652 176.094 -0.177 0.000 1.055 82 V CA 2.748 64.784 62.300 -0.440 0.000 1.038 82 V CB -0.340 31.115 31.823 -0.612 0.000 0.651 82 V HN 0.602 nan 8.190 nan 0.000 0.450 83 I N -0.305 120.235 120.570 -0.049 0.000 2.127 83 I HA -0.260 3.910 4.170 -0.001 0.000 0.241 83 I C 2.530 178.652 176.117 0.009 0.000 1.075 83 I CA 2.293 63.595 61.300 0.002 0.000 1.334 83 I CB -0.889 37.128 38.000 0.028 0.000 1.040 83 I HN 0.322 nan 8.210 nan 0.000 0.405 84 T N -0.521 114.051 114.554 0.030 0.000 2.737 84 T HA -0.216 4.134 4.350 -0.001 0.000 0.265 84 T C 1.830 176.533 174.700 0.004 0.000 1.038 84 T CA 1.320 63.436 62.100 0.026 0.000 1.144 84 T CB -0.418 68.484 68.868 0.056 0.000 0.866 84 T HN 0.277 nan 8.240 nan 0.000 0.434 85 Y N 1.595 121.893 120.300 -0.002 0.000 2.352 85 Y HA 0.038 4.588 4.550 -0.001 0.000 0.292 85 Y C 2.464 178.325 175.900 -0.066 0.000 1.136 85 Y CA 0.855 58.962 58.100 0.012 0.000 1.227 85 Y CB -0.599 37.956 38.460 0.158 0.000 0.991 85 Y HN 0.234 nan 8.280 nan 0.000 0.545 86 G N -0.113 108.678 108.800 -0.016 0.000 2.442 86 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.219 86 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.219 86 G C 1.765 176.630 174.900 -0.058 0.000 1.141 86 G CA 0.941 46.031 45.100 -0.018 0.000 0.763 86 G HN 0.335 nan 8.290 nan 0.000 0.554 87 R N 0.168 120.616 120.500 -0.087 0.000 2.073 87 R HA 0.063 4.403 4.340 -0.001 0.000 0.229 87 R C 2.637 178.831 176.300 -0.177 0.000 1.120 87 R CA 1.076 57.115 56.100 -0.102 0.000 0.967 87 R CB -0.201 30.053 30.300 -0.077 0.000 0.862 87 R HN 0.267 nan 8.270 nan 0.000 0.436 88 K N 0.355 120.569 120.400 -0.310 0.000 2.103 88 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 88 K C 1.944 178.321 176.600 -0.372 0.000 1.048 88 K CA 0.998 57.035 56.287 -0.417 0.000 0.930 88 K CB -0.143 31.886 32.500 -0.785 0.000 0.716 88 K HN 0.019 nan 8.250 nan 0.000 0.444 89 L N 1.260 122.247 121.223 -0.394 0.000 2.046 89 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 89 L C 2.084 178.865 176.870 -0.149 0.000 1.077 89 L CA 1.508 56.186 54.840 -0.270 0.000 0.747 89 L CB -0.457 41.365 42.059 -0.395 0.000 0.896 89 L HN 0.158 nan 8.230 nan 0.000 0.432 90 I N -1.273 119.236 120.570 -0.100 0.000 2.315 90 I HA -0.009 4.161 4.170 -0.001 0.000 0.248 90 I C 1.333 177.421 176.117 -0.048 0.000 1.117 90 I CA 0.729 62.008 61.300 -0.034 0.000 1.404 90 I CB -0.569 37.425 38.000 -0.011 0.000 1.071 90 I HN 0.429 nan 8.210 nan 0.000 0.419 91 G N 0.230 108.984 108.800 -0.077 0.000 2.757 91 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.638 91 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.638 91 G C -0.080 174.792 174.900 -0.047 0.000 1.344 91 G CA -0.657 44.403 45.100 -0.066 0.000 0.855 91 G HN 0.610 nan 8.290 nan 0.000 0.537 92 A N -0.750 122.046 122.820 -0.040 0.000 2.577 92 A HA 0.503 4.823 4.320 -0.001 0.000 0.233 92 A C 1.905 179.477 177.584 -0.021 0.000 1.076 92 A CA 1.729 53.748 52.037 -0.030 0.000 0.767 92 A CB -0.171 18.813 19.000 -0.027 0.000 1.017 92 A HN 1.833 nan 8.150 nan 0.000 0.511 93 T N 0.331 114.875 114.554 -0.017 0.000 2.746 93 T HA -0.100 4.249 4.350 -0.001 0.000 0.267 93 T C 0.699 175.388 174.700 -0.019 0.000 1.039 93 T CA 1.832 63.925 62.100 -0.011 0.000 1.142 93 T CB -0.224 68.636 68.868 -0.014 0.000 0.866 93 T HN 0.760 nan 8.240 nan 0.000 0.444 94 D N 1.103 121.487 120.400 -0.026 0.000 2.313 94 D HA 0.204 4.844 4.640 -0.001 0.000 0.239 94 D C -1.879 174.407 176.300 -0.023 0.000 1.142 94 D CA -2.661 51.321 54.000 -0.030 0.000 0.847 94 D CB 1.693 42.474 40.800 -0.033 0.000 1.082 94 D HN -0.052 nan 8.370 nan 0.000 0.480 95 P HA -0.190 nan 4.420 nan 0.000 0.216 95 P C 1.313 178.603 177.300 -0.016 0.000 1.157 95 P CA 1.283 64.374 63.100 -0.015 0.000 0.880 95 P CB 0.245 31.939 31.700 -0.011 0.000 0.791 96 Q N -0.447 119.342 119.800 -0.018 0.000 2.268 96 Q HA -0.198 4.142 4.340 -0.001 0.000 0.210 96 Q C 1.315 177.304 176.000 -0.017 0.000 0.988 96 Q CA 1.442 57.235 55.803 -0.017 0.000 0.883 96 Q CB -0.418 28.309 28.738 -0.019 0.000 0.911 96 Q HN 0.443 nan 8.270 nan 0.000 0.430 97 K N -0.201 120.188 120.400 -0.019 0.000 2.373 97 K HA 0.180 4.500 4.320 -0.001 0.000 0.202 97 K C 0.128 176.715 176.600 -0.021 0.000 1.025 97 K CA -0.180 56.095 56.287 -0.019 0.000 1.115 97 K CB 0.947 33.436 32.500 -0.019 0.000 0.858 97 K HN -0.105 nan 8.250 nan 0.000 0.525 98 S N 1.119 116.806 115.700 -0.022 0.000 2.616 98 S HA 0.486 4.956 4.470 -0.001 0.000 0.277 98 S C -0.153 174.432 174.600 -0.025 0.000 1.234 98 S CA -0.870 57.314 58.200 -0.026 0.000 1.028 98 S CB 1.459 64.644 63.200 -0.025 0.000 0.988 98 S HN 0.313 nan 8.310 nan 0.000 0.522 99 A N 3.219 126.021 122.820 -0.030 0.000 2.354 99 A HA 0.580 4.900 4.320 -0.001 0.000 0.269 99 A C -2.615 174.954 177.584 -0.025 0.000 1.109 99 A CA -1.696 50.326 52.037 -0.027 0.000 0.800 99 A CB -0.353 18.628 19.000 -0.030 0.000 1.045 99 A HN 0.469 nan 8.150 nan 0.000 0.489 100 P HA 0.276 nan 4.420 nan 0.000 0.264 100 P C 1.025 178.314 177.300 -0.020 0.000 1.193 100 P CA 1.951 65.041 63.100 -0.017 0.000 0.763 100 P CB 0.796 32.488 31.700 -0.013 0.000 0.810 101 G N 1.526 110.314 108.800 -0.020 0.000 2.316 101 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.203 101 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.203 101 G C 0.241 175.122 174.900 -0.032 0.000 0.999 101 G CA 0.142 45.229 45.100 -0.023 0.000 0.649 101 G HN 0.742 nan 8.290 nan 0.000 0.489 102 T N -0.426 114.106 114.554 -0.036 0.000 2.922 102 T HA 0.712 5.062 4.350 -0.001 0.000 0.285 102 T C 1.725 176.409 174.700 -0.027 0.000 1.005 102 T CA -0.151 61.921 62.100 -0.047 0.000 1.061 102 T CB 1.862 70.697 68.868 -0.055 0.000 1.007 102 T HN 0.189 nan 8.240 nan 0.000 0.502 103 I N 0.653 121.210 120.570 -0.022 0.000 2.151 103 I HA -0.219 3.951 4.170 -0.001 0.000 0.243 103 I C 3.022 179.144 176.117 0.009 0.000 1.080 103 I CA 1.482 62.785 61.300 0.006 0.000 1.339 103 I CB -0.325 37.695 38.000 0.032 0.000 1.039 103 I HN 0.687 nan 8.210 nan 0.000 0.409 104 R N 0.452 120.954 120.500 0.003 0.000 2.090 104 R HA -0.045 4.295 4.340 -0.001 0.000 0.228 104 R C 2.403 178.702 176.300 -0.001 0.000 1.110 104 R CA 1.256 57.360 56.100 0.006 0.000 0.973 104 R CB -0.625 29.677 30.300 0.004 0.000 0.869 104 R HN 0.441 nan 8.270 nan 0.000 0.440 105 G N 1.143 109.937 108.800 -0.010 0.000 2.448 105 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.219 105 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.219 105 G C 0.842 175.737 174.900 -0.007 0.000 1.127 105 G CA 0.819 45.912 45.100 -0.012 0.000 0.766 105 G HN 0.232 nan 8.290 nan 0.000 0.552 106 D N 0.078 120.476 120.400 -0.004 0.000 2.262 106 D HA 0.070 4.710 4.640 -0.001 0.000 0.212 106 D C 2.317 178.621 176.300 0.006 0.000 0.964 106 D CA 0.454 54.454 54.000 -0.000 0.000 0.875 106 D CB 0.108 40.908 40.800 -0.001 0.000 0.996 106 D HN 0.358 nan 8.370 nan 0.000 0.497 107 L N -0.371 120.858 121.223 0.011 0.000 2.693 107 L HA 0.483 4.823 4.340 -0.001 0.000 0.235 107 L C 0.660 177.542 176.870 0.021 0.000 1.127 107 L CA -0.264 54.586 54.840 0.018 0.000 0.914 107 L CB 0.504 42.578 42.059 0.025 0.000 1.193 107 L HN -0.164 nan 8.230 nan 0.000 0.502 108 A N -0.372 122.458 122.820 0.016 0.000 2.479 108 A HA 0.710 5.029 4.320 -0.001 0.000 0.296 108 A C 0.290 177.877 177.584 0.005 0.000 1.121 108 A CA -0.344 51.703 52.037 0.016 0.000 0.743 108 A CB 1.990 21.003 19.000 0.022 0.000 1.323 108 A HN -0.172 nan 8.150 nan 0.000 0.415 109 V N -0.273 119.641 119.914 0.000 0.000 2.996 109 V HA 0.194 4.314 4.120 -0.001 0.000 0.235 109 V C 0.610 176.694 176.094 -0.017 0.000 1.205 109 V CA 1.139 63.434 62.300 -0.008 0.000 1.225 109 V CB 0.497 32.316 31.823 -0.007 0.000 0.995 109 V HN 1.116 nan 8.190 nan 0.000 0.484 110 V N -2.519 117.380 119.914 -0.025 0.000 3.046 110 V HA 0.568 4.688 4.120 -0.001 0.000 0.316 110 V C 1.129 177.191 176.094 -0.053 0.000 1.104 110 V CA -0.304 61.972 62.300 -0.041 0.000 1.006 110 V CB 1.660 33.452 31.823 -0.050 0.000 1.058 110 V HN -0.041 nan 8.190 nan 0.000 0.440 111 V N 2.276 122.150 119.914 -0.067 0.000 2.332 111 V HA -0.110 4.009 4.120 -0.001 0.000 0.248 111 V C 2.714 178.737 176.094 -0.118 0.000 1.055 111 V CA 2.798 65.047 62.300 -0.084 0.000 1.038 111 V CB -1.517 30.245 31.823 -0.102 0.000 0.651 111 V HN 1.183 nan 8.190 nan 0.000 0.450 112 G N -0.029 108.681 108.800 -0.150 0.000 2.479 112 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.220 112 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.220 112 G C 1.121 175.845 174.900 -0.293 0.000 1.115 112 G CA 0.356 45.317 45.100 -0.231 0.000 0.757 112 G HN 0.405 nan 8.290 nan 0.000 0.560 113 R N 0.639 121.041 120.500 -0.163 0.000 2.738 113 R HA 0.109 4.449 4.340 -0.001 0.000 0.280 113 R C -0.179 176.130 176.300 0.015 0.000 1.456 113 R CA -0.415 55.634 56.100 -0.085 0.000 1.612 113 R CB 0.074 30.340 30.300 -0.056 0.000 1.286 113 R HN 0.411 nan 8.270 nan 0.000 0.660 114 N N 1.515 120.236 118.700 0.034 0.000 2.410 114 N HA -0.033 4.706 4.740 -0.001 0.000 0.231 114 N C 1.304 176.872 175.510 0.096 0.000 1.172 114 N CA -0.180 52.901 53.050 0.053 0.000 0.849 114 N CB -0.611 37.897 38.487 0.035 0.000 1.116 114 N HN 0.624 nan 8.380 nan 0.000 0.485 115 I N -4.178 116.469 120.570 0.130 0.000 3.161 115 I HA -0.407 3.763 4.170 -0.001 0.000 0.242 115 I C -0.231 175.956 176.117 0.116 0.000 0.630 115 I CA 1.417 62.797 61.300 0.133 0.000 1.381 115 I CB -1.146 36.907 38.000 0.088 0.000 1.064 115 I HN 0.359 nan 8.210 nan 0.000 0.389 116 I N -0.390 120.252 120.570 0.119 0.000 3.093 116 I HA 0.525 4.695 4.170 -0.001 0.000 0.308 116 I C -1.037 175.170 176.117 0.149 0.000 1.303 116 I CA -0.744 60.613 61.300 0.095 0.000 0.975 116 I CB 2.205 40.236 38.000 0.052 0.000 1.286 116 I HN 0.232 nan 8.210 nan 0.000 0.459 117 H N 3.264 122.338 119.070 0.007 0.000 2.894 117 H HA 0.689 5.245 4.556 -0.001 0.000 0.367 117 H C -1.705 173.608 175.328 -0.026 0.000 1.144 117 H CA -0.403 55.675 56.048 0.051 0.000 1.180 117 H CB 2.323 32.161 29.762 0.128 0.000 1.758 117 H HN 0.796 nan 8.280 nan 0.000 0.541 118 G N 2.061 110.396 108.800 -0.776 0.000 2.701 118 G HA2 0.332 4.292 3.960 -0.001 0.000 0.300 118 G HA3 0.332 4.292 3.960 -0.001 0.000 0.300 118 G C -0.982 173.660 174.900 -0.429 0.000 1.410 118 G CA -0.571 44.271 45.100 -0.429 0.000 1.014 118 G HN 0.561 nan 8.290 nan 0.000 0.509 119 S N 0.668 116.343 115.700 -0.041 0.000 2.573 119 S HA 0.058 4.527 4.470 -0.001 0.000 0.297 119 S C 1.057 175.677 174.600 0.033 0.000 1.280 119 S CA 0.590 58.864 58.200 0.124 0.000 1.061 119 S CB 0.968 64.299 63.200 0.219 0.000 0.812 119 S HN 0.824 nan 8.310 nan 0.000 0.500 120 D N 0.540 120.976 120.400 0.060 0.000 2.349 120 D HA 0.255 4.894 4.640 -0.001 0.000 0.214 120 D C 0.613 176.940 176.300 0.045 0.000 1.063 120 D CA 0.075 54.097 54.000 0.037 0.000 0.847 120 D CB 0.061 40.889 40.800 0.047 0.000 0.933 120 D HN 0.571 nan 8.370 nan 0.000 0.513 121 G N -0.422 108.416 108.800 0.062 0.000 2.576 121 G HA2 0.384 4.343 3.960 -0.001 0.000 0.290 121 G HA3 0.384 4.343 3.960 -0.001 0.000 0.290 121 G C -2.549 172.388 174.900 0.063 0.000 1.442 121 G CA -1.091 44.042 45.100 0.055 0.000 0.792 121 G HN -0.313 nan 8.290 nan 0.000 0.491 122 P HA -0.082 nan 4.420 nan 0.000 0.216 122 P C 1.439 178.773 177.300 0.056 0.000 1.150 122 P CA 1.261 64.391 63.100 0.050 0.000 0.843 122 P CB 0.430 32.154 31.700 0.039 0.000 0.787 123 E N -0.818 119.415 120.200 0.056 0.000 2.014 123 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 123 E C 2.110 178.757 176.600 0.078 0.000 0.980 123 E CA 1.940 58.375 56.400 0.059 0.000 0.807 123 E CB -1.832 27.899 29.700 0.051 0.000 0.770 123 E HN 0.320 nan 8.360 nan 0.000 0.451 124 T N 0.455 115.063 114.554 0.090 0.000 2.778 124 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 124 T C 2.015 176.800 174.700 0.143 0.000 1.050 124 T CA 1.590 63.762 62.100 0.120 0.000 1.137 124 T CB -0.354 68.591 68.868 0.129 0.000 0.860 124 T HN 0.190 nan 8.240 nan 0.000 0.468 125 A N 2.238 125.137 122.820 0.132 0.000 1.835 125 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 125 A C 2.434 180.091 177.584 0.123 0.000 1.199 125 A CA 1.709 53.837 52.037 0.151 0.000 0.615 125 A CB -0.738 18.333 19.000 0.117 0.000 0.838 125 A HN 0.475 nan 8.150 nan 0.000 0.444 126 K N -0.521 119.932 120.400 0.089 0.000 2.059 126 K HA -0.225 4.095 4.320 -0.001 0.000 0.212 126 K C 1.709 178.350 176.600 0.069 0.000 1.050 126 K CA 1.915 58.243 56.287 0.070 0.000 0.927 126 K CB -0.344 32.187 32.500 0.052 0.000 0.714 126 K HN 0.523 nan 8.250 nan 0.000 0.447 127 D N 0.372 120.815 120.400 0.071 0.000 2.077 127 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 127 D C 1.847 178.184 176.300 0.062 0.000 0.986 127 D CA 1.142 55.175 54.000 0.056 0.000 0.829 127 D CB -0.298 40.539 40.800 0.062 0.000 0.983 127 D HN 0.280 nan 8.370 nan 0.000 0.453 128 E N 0.427 120.678 120.200 0.085 0.000 2.114 128 E HA -0.178 4.172 4.350 -0.001 0.000 0.199 128 E C 2.368 178.937 176.600 -0.052 0.000 1.008 128 E CA 0.712 57.132 56.400 0.032 0.000 0.810 128 E CB -0.126 29.617 29.700 0.072 0.000 0.739 128 E HN 0.313 nan 8.360 nan 0.000 0.456 129 I N 0.866 121.465 120.570 0.048 0.000 2.179 129 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 129 I C 2.286 178.529 176.117 0.210 0.000 1.088 129 I CA 1.250 62.636 61.300 0.143 0.000 1.357 129 I CB -0.255 37.818 38.000 0.121 0.000 1.051 129 I HN 0.033 nan 8.210 nan 0.000 0.409 130 K N 0.294 120.771 120.400 0.129 0.000 2.211 130 K HA -0.173 4.147 4.320 -0.001 0.000 0.203 130 K C 2.022 178.682 176.600 0.099 0.000 1.050 130 K CA 1.061 57.414 56.287 0.111 0.000 0.945 130 K CB -0.182 32.353 32.500 0.058 0.000 0.732 130 K HN 0.173 nan 8.250 nan 0.000 0.451 131 L N -0.706 120.563 121.223 0.078 0.000 2.217 131 L HA -0.057 4.283 4.340 -0.001 0.000 0.211 131 L C 1.085 177.965 176.870 0.016 0.000 1.107 131 L CA 1.585 56.411 54.840 -0.024 0.000 0.783 131 L CB -0.133 41.846 42.059 -0.132 0.000 0.919 131 L HN 0.173 nan 8.230 nan 0.000 0.442 132 W N -1.849 119.444 121.300 -0.011 0.000 2.993 132 W HA 0.312 4.971 4.660 -0.000 0.000 0.290 132 W C -0.053 176.281 176.519 -0.308 0.000 1.203 132 W CA -0.379 56.920 57.345 -0.076 0.000 1.582 132 W CB 0.145 29.491 29.460 -0.191 0.000 1.033 132 W HN -0.170 nan 8.180 nan 0.000 0.594 133 F N 0.893 120.968 119.950 0.209 0.000 2.556 133 F HA 0.397 4.924 4.527 -0.001 0.000 0.314 133 F C 0.262 176.109 175.800 0.078 0.000 1.106 133 F CA -1.729 56.354 58.000 0.137 0.000 0.911 133 F CB 1.277 40.358 39.000 0.136 0.000 1.190 133 F HN -0.524 nan 8.300 nan 0.000 0.448 134 K N 4.155 124.683 120.400 0.213 0.000 2.218 134 K HA 0.214 4.534 4.320 -0.001 0.000 0.276 134 K C -1.734 174.955 176.600 0.149 0.000 1.022 134 K CA -1.479 54.886 56.287 0.129 0.000 0.946 134 K CB 0.735 33.280 32.500 0.075 0.000 1.000 134 K HN 0.268 nan 8.250 nan 0.000 0.468 135 P HA -0.208 nan 4.420 nan 0.000 0.220 135 P C 0.052 177.395 177.300 0.072 0.000 1.144 135 P CA 1.470 64.618 63.100 0.081 0.000 0.800 135 P CB 0.348 32.080 31.700 0.054 0.000 0.772 136 E N 0.656 120.899 120.200 0.072 0.000 2.107 136 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 136 E C 2.013 178.660 176.600 0.078 0.000 0.982 136 E CA 0.892 57.328 56.400 0.061 0.000 0.809 136 E CB -0.772 28.957 29.700 0.048 0.000 0.756 136 E HN 0.411 nan 8.360 nan 0.000 0.459 137 E N 0.405 120.678 120.200 0.121 0.000 2.267 137 E HA -0.108 4.242 4.350 -0.001 0.000 0.197 137 E C 0.100 176.776 176.600 0.128 0.000 0.998 137 E CA 0.399 56.901 56.400 0.169 0.000 0.830 137 E CB -0.070 29.819 29.700 0.314 0.000 0.751 137 E HN 0.235 nan 8.360 nan 0.000 0.491 138 L N 1.170 122.439 121.223 0.076 0.000 2.399 138 L HA 0.275 4.615 4.340 -0.001 0.000 0.266 138 L C 0.194 177.076 176.870 0.020 0.000 1.114 138 L CA -0.844 53.991 54.840 -0.007 0.000 0.804 138 L CB 0.983 43.020 42.059 -0.037 0.000 1.146 138 L HN -0.104 nan 8.230 nan 0.000 0.451 139 V N -1.143 118.786 119.914 0.025 0.000 2.960 139 V HA 0.699 4.819 4.120 -0.001 0.000 0.315 139 V C -0.241 175.912 176.094 0.098 0.000 1.087 139 V CA -0.480 61.875 62.300 0.092 0.000 0.982 139 V CB 1.945 33.867 31.823 0.164 0.000 1.039 139 V HN 0.708 nan 8.190 nan 0.000 0.437 140 S N 3.277 119.056 115.700 0.132 0.000 2.756 140 S HA 0.878 5.348 4.470 -0.001 0.000 0.303 140 S C -0.955 173.744 174.600 0.164 0.000 1.135 140 S CA -0.453 57.783 58.200 0.060 0.000 1.066 140 S CB 0.767 63.979 63.200 0.019 0.000 1.008 140 S HN 1.212 nan 8.310 nan 0.000 0.482 141 F N -0.387 119.562 119.950 -0.002 0.000 2.693 141 F HA 0.722 5.249 4.527 -0.000 0.000 0.309 141 F C -0.632 175.180 175.800 0.020 0.000 1.129 141 F CA -1.015 56.989 58.000 0.007 0.000 0.948 141 F CB 0.764 39.768 39.000 0.007 0.000 1.315 141 F HN 0.303 nan 8.300 nan 0.000 0.447 142 T N 0.242 114.843 114.554 0.078 0.000 2.743 142 T HA 0.512 4.861 4.350 -0.001 0.000 0.292 142 T C -0.016 174.804 174.700 0.200 0.000 0.972 142 T CA -0.361 61.734 62.100 -0.008 0.000 0.967 142 T CB 0.677 69.559 68.868 0.024 0.000 0.926 142 T HN 1.017 nan 8.240 nan 0.000 0.459 143 S N 2.953 118.744 115.700 0.151 0.000 2.568 143 S HA 0.015 4.484 4.470 -0.001 0.000 0.282 143 S C 1.314 176.050 174.600 0.227 0.000 1.338 143 S CA -0.349 58.058 58.200 0.346 0.000 1.045 143 S CB 0.366 63.752 63.200 0.310 0.000 0.873 143 S HN 0.762 nan 8.310 nan 0.000 0.516 144 N N 2.342 121.170 118.700 0.215 0.000 2.205 144 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 144 N C 1.649 177.272 175.510 0.188 0.000 1.015 144 N CA 1.880 55.031 53.050 0.169 0.000 0.862 144 N CB -0.480 38.092 38.487 0.142 0.000 0.986 144 N HN 0.799 nan 8.380 nan 0.000 0.429 145 S N -1.386 114.429 115.700 0.192 0.000 2.603 145 S HA 0.104 4.574 4.470 -0.001 0.000 0.220 145 S C 1.482 176.192 174.600 0.184 0.000 0.967 145 S CA -0.020 58.303 58.200 0.207 0.000 0.920 145 S CB -0.077 63.211 63.200 0.148 0.000 0.773 145 S HN 0.331 nan 8.310 nan 0.000 0.529 146 E N 2.392 122.694 120.200 0.171 0.000 2.077 146 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 146 E C 2.139 178.825 176.600 0.144 0.000 0.989 146 E CA 1.376 57.895 56.400 0.199 0.000 0.800 146 E CB -0.097 29.709 29.700 0.177 0.000 0.746 146 E HN 0.832 nan 8.360 nan 0.000 0.452 147 K N -0.440 119.976 120.400 0.026 0.000 2.209 147 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 147 K C 1.277 177.694 176.600 -0.305 0.000 1.048 147 K CA 1.400 57.583 56.287 -0.174 0.000 0.940 147 K CB -0.243 32.066 32.500 -0.317 0.000 0.729 147 K HN 0.225 nan 8.250 nan 0.000 0.451 148 W N 0.697 122.003 121.300 0.011 0.000 3.107 148 W HA 0.355 5.015 4.660 -0.000 0.000 0.293 148 W C 1.669 178.133 176.519 -0.093 0.000 1.239 148 W CA -0.575 56.753 57.345 -0.029 0.000 1.653 148 W CB 0.280 29.722 29.460 -0.030 0.000 1.068 148 W HN -0.098 nan 8.180 nan 0.000 0.615 149 I N -1.711 118.870 120.570 0.018 0.000 2.585 149 I HA -0.046 4.124 4.170 -0.001 0.000 0.254 149 I C 0.278 176.121 176.117 -0.455 0.000 1.129 149 I CA 0.784 61.912 61.300 -0.286 0.000 1.455 149 I CB -0.007 37.694 38.000 -0.499 0.000 1.111 149 I HN -0.195 nan 8.210 nan 0.000 0.433 150 Y N 0.000 120.306 120.300 0.009 0.000 2.660 150 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 150 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 150 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 150 Y HN 0.000 nan 8.280 nan 0.000 0.758