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 3hu6_1_B DATA FIRST_RESID 27 DATA SEQUENCE SKVVKFSYMW TINNFSFCRE EMGEVIKSST FSSGXXXKLK WCLRVNPKGL DATA SEQUENCE DEESKDYLSL YLLLVSCPKX EVRAKFKFSI LNXKGEETKA MESQRAYRFV DATA SEQUENCE QGKDWGFKKF IRRGFLLDEA NGLLPDDKLT LFCEVSVVQD SXXXXXXXXX DATA SEQUENCE XMVKVPECRL ADELGGLWEN SRFTDCCLCV AGQEFQAHKA ILAARSPVFS DATA SEQUENCE AMFEHXXXXX XKNRVEINDV EPEVFKEMMC FIYTGKAPNL DKMADDLLAA DATA SEQUENCE ADKYALERLK VMCEDALCSN LSVENAAEIL ILADLHSADQ LKTQAVDFIN DATA SEQUENCE YHA 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.610 174.600 0.017 0.000 1.055 27 S CA 0.000 58.208 58.200 0.013 0.000 1.107 27 S CB 0.000 63.206 63.200 0.009 0.000 0.593 28 K N 3.487 123.900 120.400 0.023 0.000 2.422 28 K HA 0.794 5.110 4.320 -0.006 0.000 0.251 28 K C -1.793 174.827 176.600 0.033 0.000 0.933 28 K CA -0.724 55.579 56.287 0.027 0.000 0.798 28 K CB 1.940 34.458 32.500 0.029 0.000 1.238 28 K HN 0.436 nan 8.250 nan 0.000 0.428 29 V N 3.977 123.910 119.914 0.033 0.000 2.409 29 V HA 0.303 4.420 4.120 -0.006 0.000 0.290 29 V C -0.790 175.336 176.094 0.052 0.000 1.017 29 V CA -0.938 61.385 62.300 0.038 0.000 0.841 29 V CB 1.554 33.390 31.823 0.022 0.000 1.003 29 V HN 0.528 nan 8.190 nan 0.000 0.426 30 V N 5.863 125.826 119.914 0.081 0.000 2.333 30 V HA 0.402 4.519 4.120 -0.006 0.000 0.274 30 V C 0.220 176.424 176.094 0.182 0.000 1.028 30 V CA -0.653 61.722 62.300 0.126 0.000 0.851 30 V CB 1.294 33.202 31.823 0.142 0.000 1.000 30 V HN 0.767 nan 8.190 nan 0.000 0.456 31 K N 5.692 126.181 120.400 0.148 0.000 2.138 31 K HA 0.777 5.093 4.320 -0.006 0.000 0.263 31 K C -1.041 175.698 176.600 0.231 0.000 0.965 31 K CA -0.419 55.916 56.287 0.079 0.000 0.868 31 K CB 1.918 34.421 32.500 0.005 0.000 1.083 31 K HN 0.610 nan 8.250 nan 0.000 0.443 32 F N -2.092 117.798 119.950 -0.100 0.000 2.635 32 F HA 0.411 4.934 4.527 -0.006 0.000 0.314 32 F C -0.691 175.026 175.800 -0.137 0.000 1.119 32 F CA -0.979 56.974 58.000 -0.078 0.000 1.000 32 F CB 0.903 39.883 39.000 -0.033 0.000 1.278 32 F HN 0.216 nan 8.300 nan 0.000 0.446 33 S N 1.520 117.204 115.700 -0.028 0.000 2.707 33 S HA 0.710 5.176 4.470 -0.006 0.000 0.276 33 S C -1.838 172.665 174.600 -0.161 0.000 1.179 33 S CA -0.520 57.553 58.200 -0.211 0.000 0.992 33 S CB 1.389 64.586 63.200 -0.005 0.000 1.030 33 S HN 0.740 nan 8.310 nan 0.000 0.554 34 Y N 0.500 120.540 120.300 -0.434 0.000 2.521 34 Y HA 0.531 5.078 4.550 -0.005 0.000 0.332 34 Y C -1.293 174.570 175.900 -0.061 0.000 1.121 34 Y CA -0.637 57.184 58.100 -0.464 0.000 1.037 34 Y CB 1.369 39.117 38.460 -1.187 0.000 1.330 34 Y HN 0.625 nan 8.280 nan 0.000 0.452 35 M N 6.285 125.567 119.600 -0.529 0.000 2.093 35 M HA 0.341 4.818 4.480 -0.006 0.000 0.297 35 M C -2.224 173.982 176.300 -0.157 0.000 0.938 35 M CA -0.391 54.870 55.300 -0.065 0.000 0.920 35 M CB 1.056 33.655 32.600 -0.002 0.000 1.517 35 M HN 0.706 nan 8.290 nan 0.000 0.427 36 W N 4.802 126.101 121.300 -0.003 0.000 2.433 36 W HA 0.616 5.273 4.660 -0.005 0.000 0.315 36 W C -1.218 175.351 176.519 0.083 0.000 1.087 36 W CA -0.427 56.989 57.345 0.119 0.000 1.205 36 W CB 1.557 31.214 29.460 0.328 0.000 1.288 36 W HN 0.550 nan 8.180 nan 0.000 0.504 37 T N 7.388 122.078 114.554 0.226 0.000 2.792 37 T HA 0.598 4.944 4.350 -0.006 0.000 0.280 37 T C -0.455 174.132 174.700 -0.189 0.000 0.990 37 T CA -0.487 61.603 62.100 -0.017 0.000 0.960 37 T CB 1.015 69.909 68.868 0.043 0.000 0.939 37 T HN 0.200 nan 8.240 nan 0.000 0.439 38 I N 3.618 124.032 120.570 -0.260 0.000 2.410 38 I HA 0.322 4.488 4.170 -0.006 0.000 0.286 38 I C -0.215 175.867 176.117 -0.059 0.000 1.009 38 I CA -0.986 60.179 61.300 -0.226 0.000 1.111 38 I CB 1.348 39.147 38.000 -0.335 0.000 1.262 38 I HN 0.484 nan 8.210 nan 0.000 0.443 39 N N 6.207 124.896 118.700 -0.018 0.000 2.524 39 N HA 0.207 4.943 4.740 -0.006 0.000 0.283 39 N C -0.351 175.188 175.510 0.049 0.000 1.142 39 N CA -0.262 52.794 53.050 0.010 0.000 0.984 39 N CB 0.708 39.189 38.487 -0.010 0.000 1.155 39 N HN 0.523 nan 8.380 nan 0.000 0.467 40 N N 1.098 119.851 118.700 0.087 0.000 2.573 40 N HA -0.224 4.513 4.740 -0.006 0.000 0.280 40 N C 0.148 175.776 175.510 0.198 0.000 1.187 40 N CA 0.218 53.360 53.050 0.154 0.000 0.717 40 N CB -0.940 37.682 38.487 0.225 0.000 0.899 40 N HN 0.531 nan 8.380 nan 0.000 0.546 41 F N 1.029 120.992 119.950 0.023 0.000 2.407 41 F HA -0.012 4.511 4.527 -0.006 0.000 0.299 41 F C 1.942 177.766 175.800 0.040 0.000 1.097 41 F CA 1.035 59.042 58.000 0.011 0.000 1.422 41 F CB 0.237 39.228 39.000 -0.015 0.000 1.067 41 F HN 0.309 nan 8.300 nan 0.000 0.539 42 S N -0.471 115.203 115.700 -0.042 0.000 2.470 42 S HA -0.041 4.426 4.470 -0.006 0.000 0.225 42 S C 1.830 176.386 174.600 -0.072 0.000 1.006 42 S CA 0.189 58.310 58.200 -0.131 0.000 0.934 42 S CB -0.556 62.598 63.200 -0.077 0.000 0.778 42 S HN 0.436 nan 8.310 nan 0.000 0.517 43 F N 3.018 122.897 119.950 -0.117 0.000 2.031 43 F HA -0.151 4.373 4.527 -0.006 0.000 0.295 43 F C 1.585 177.365 175.800 -0.033 0.000 1.133 43 F CA 0.752 58.710 58.000 -0.070 0.000 1.188 43 F CB -0.327 38.641 39.000 -0.053 0.000 0.974 43 F HN 0.218 nan 8.300 nan 0.000 0.473 44 C N 2.325 121.768 119.300 0.237 0.000 2.275 44 C HA -0.075 4.382 4.460 -0.006 0.000 0.391 44 C C 1.919 176.954 174.990 0.075 0.000 1.503 44 C CA -0.403 58.694 59.018 0.131 0.000 1.502 44 C CB -0.376 27.386 27.740 0.036 0.000 2.529 44 C HN 0.696 nan 8.230 nan 0.000 0.588 45 R N 1.314 121.878 120.500 0.107 0.000 2.193 45 R HA -0.007 4.330 4.340 -0.006 0.000 0.213 45 R C 0.518 176.842 176.300 0.039 0.000 1.055 45 R CA 0.538 56.680 56.100 0.070 0.000 0.995 45 R CB -0.148 30.206 30.300 0.090 0.000 0.893 45 R HN 0.897 nan 8.270 nan 0.000 0.459 46 E N 2.568 122.795 120.200 0.044 0.000 3.197 46 E HA -0.154 4.192 4.350 -0.006 0.000 0.251 46 E C -0.497 176.119 176.600 0.027 0.000 0.912 46 E CA 0.889 57.316 56.400 0.045 0.000 0.960 46 E CB 0.071 29.806 29.700 0.059 0.000 0.897 46 E HN 0.141 nan 8.360 nan 0.000 0.550 47 E N 1.841 122.061 120.200 0.034 0.000 2.280 47 E HA 0.097 4.444 4.350 -0.006 0.000 0.264 47 E C 0.407 177.032 176.600 0.041 0.000 1.064 47 E CA -0.799 55.618 56.400 0.028 0.000 0.900 47 E CB 0.678 30.393 29.700 0.025 0.000 1.123 47 E HN 0.497 nan 8.360 nan 0.000 0.418 48 M N 1.764 121.388 119.600 0.041 0.000 2.751 48 M HA -0.036 4.441 4.480 -0.006 0.000 0.374 48 M C 0.396 176.731 176.300 0.059 0.000 1.801 48 M CA 1.564 56.899 55.300 0.057 0.000 1.188 48 M CB -1.446 31.186 32.600 0.052 0.000 2.134 48 M HN 0.706 nan 8.290 nan 0.000 0.470 49 G N 4.297 113.140 108.800 0.072 0.000 2.296 49 G HA2 -0.133 3.824 3.960 -0.006 0.000 0.188 49 G HA3 -0.133 3.824 3.960 -0.006 0.000 0.188 49 G C -0.190 174.748 174.900 0.062 0.000 1.000 49 G CA -0.224 44.913 45.100 0.063 0.000 0.672 49 G HN 0.655 nan 8.290 nan 0.000 0.483 50 E N -0.114 120.127 120.200 0.069 0.000 2.283 50 E HA 0.619 4.966 4.350 -0.006 0.000 0.267 50 E C -0.748 175.912 176.600 0.100 0.000 1.045 50 E CA -0.532 55.912 56.400 0.073 0.000 0.884 50 E CB 2.922 32.663 29.700 0.067 0.000 1.106 50 E HN 0.332 nan 8.360 nan 0.000 0.408 51 V N 2.687 122.665 119.914 0.107 0.000 2.823 51 V HA 0.465 4.581 4.120 -0.006 0.000 0.312 51 V C -1.314 174.886 176.094 0.177 0.000 1.072 51 V CA -0.656 61.732 62.300 0.146 0.000 0.937 51 V CB 1.596 33.495 31.823 0.127 0.000 1.013 51 V HN 0.517 nan 8.190 nan 0.000 0.430 52 I N 5.673 126.396 120.570 0.254 0.000 2.359 52 I HA 0.478 4.644 4.170 -0.006 0.000 0.284 52 I C -0.110 176.301 176.117 0.490 0.000 1.018 52 I CA -0.506 60.996 61.300 0.336 0.000 1.173 52 I CB 1.338 39.541 38.000 0.338 0.000 1.326 52 I HN 0.547 nan 8.210 nan 0.000 0.462 53 K N 5.381 125.968 120.400 0.312 0.000 2.234 53 K HA 0.365 4.682 4.320 -0.006 0.000 0.282 53 K C 0.419 177.040 176.600 0.036 0.000 1.039 53 K CA -0.331 56.049 56.287 0.155 0.000 0.928 53 K CB 1.167 33.705 32.500 0.065 0.000 1.039 53 K HN 0.748 nan 8.250 nan 0.000 0.470 54 S N 2.439 117.832 115.700 -0.510 0.000 2.652 54 S HA 0.213 4.679 4.470 -0.006 0.000 0.267 54 S C -0.071 174.320 174.600 -0.348 0.000 1.201 54 S CA -0.507 57.151 58.200 -0.903 0.000 0.996 54 S CB 0.739 62.671 63.200 -2.113 0.000 1.054 54 S HN 0.666 nan 8.310 nan 0.000 0.561 55 S N 0.712 116.280 115.700 -0.220 0.000 2.610 55 S HA 0.466 4.932 4.470 -0.006 0.000 0.273 55 S C 0.604 175.161 174.600 -0.072 0.000 1.274 55 S CA -0.215 57.955 58.200 -0.050 0.000 1.023 55 S CB 0.321 63.568 63.200 0.079 0.000 0.962 55 S HN 1.164 nan 8.310 nan 0.000 0.523 56 T N -0.592 113.927 114.554 -0.059 0.000 2.663 56 T HA 0.441 4.787 4.350 -0.006 0.000 0.325 56 T C -0.253 174.481 174.700 0.056 0.000 1.059 56 T CA -0.375 61.657 62.100 -0.114 0.000 1.039 56 T CB -0.586 68.215 68.868 -0.113 0.000 0.996 56 T HN 1.479 nan 8.240 nan 0.000 0.539 57 F N -3.185 116.740 119.950 -0.041 0.000 2.714 57 F HA 0.681 5.205 4.527 -0.005 0.000 0.313 57 F C -0.440 175.445 175.800 0.143 0.000 1.104 57 F CA -0.531 57.499 58.000 0.051 0.000 1.005 57 F CB 0.370 39.395 39.000 0.042 0.000 1.268 57 F HN 0.969 nan 8.300 nan 0.000 0.449 58 S N 0.837 116.706 115.700 0.281 0.000 3.137 58 S HA 0.823 5.289 4.470 -0.006 0.000 0.292 58 S C 0.229 174.730 174.600 -0.164 0.000 1.041 58 S CA -0.178 58.055 58.200 0.054 0.000 0.956 58 S CB 0.644 63.830 63.200 -0.024 0.000 1.360 58 S HN 1.423 nan 8.310 nan 0.000 0.690 59 S N -0.688 114.772 115.700 -0.400 0.000 2.941 59 S HA 0.629 5.096 4.470 -0.006 0.000 0.251 59 S C 0.421 174.926 174.600 -0.160 0.000 1.029 59 S CA 0.215 58.186 58.200 -0.381 0.000 1.062 59 S CB -0.286 62.453 63.200 -0.768 0.000 0.977 59 S HN 2.317 nan 8.310 nan 0.000 0.552 65 L N 2.565 123.730 121.223 -0.097 0.000 2.325 65 L HA 0.484 4.821 4.340 -0.006 0.000 0.278 65 L C -0.476 176.253 176.870 -0.235 0.000 1.023 65 L CA -0.912 53.803 54.840 -0.208 0.000 0.811 65 L CB 1.264 43.203 42.059 -0.199 0.000 1.249 65 L HN -0.213 nan 8.230 nan 0.000 0.431 66 K N 2.377 122.552 120.400 -0.375 0.000 2.376 66 K HA 0.431 4.747 4.320 -0.006 0.000 0.257 66 K C -1.305 174.960 176.600 -0.558 0.000 0.939 66 K CA -0.453 55.643 56.287 -0.318 0.000 0.809 66 K CB 2.212 34.579 32.500 -0.222 0.000 1.121 66 K HN 0.393 nan 8.250 nan 0.000 0.425 67 W N 1.518 122.442 121.300 -0.626 0.000 3.052 67 W HA 0.595 5.253 4.660 -0.004 0.000 0.366 67 W C 0.299 176.237 176.519 -0.968 0.000 1.438 67 W CA -0.084 56.771 57.345 -0.818 0.000 1.266 67 W CB 0.665 29.459 29.460 -1.109 0.000 1.720 67 W HN 0.756 nan 8.180 nan 0.000 0.657 68 C N -1.311 117.664 119.300 -0.543 0.000 2.860 68 C HA 0.568 5.025 4.460 -0.006 0.000 0.329 68 C C -1.200 173.743 174.990 -0.080 0.000 1.210 68 C CA -1.628 57.190 59.018 -0.333 0.000 1.142 68 C CB -0.548 27.026 27.740 -0.276 0.000 1.335 68 C HN 0.680 nan 8.230 nan 0.000 0.493 69 L N 1.084 122.257 121.223 -0.084 0.000 2.365 69 L HA 0.805 5.142 4.340 -0.006 0.000 0.267 69 L C 0.423 177.321 176.870 0.047 0.000 1.033 69 L CA -0.709 54.178 54.840 0.078 0.000 0.802 69 L CB 1.006 43.203 42.059 0.230 0.000 1.267 69 L HN 0.778 nan 8.230 nan 0.000 0.457 70 R N 0.200 120.827 120.500 0.212 0.000 2.621 70 R HA 0.708 5.044 4.340 -0.006 0.000 0.284 70 R C -1.731 174.777 176.300 0.348 0.000 0.998 70 R CA -0.605 55.657 56.100 0.270 0.000 0.895 70 R CB 2.857 33.291 30.300 0.223 0.000 1.195 70 R HN 0.352 nan 8.270 nan 0.000 0.450 71 V N 3.083 123.237 119.914 0.400 0.000 2.686 71 V HA 0.405 4.521 4.120 -0.006 0.000 0.306 71 V C -1.569 174.686 176.094 0.270 0.000 1.065 71 V CA -0.782 61.706 62.300 0.313 0.000 0.894 71 V CB 2.294 34.295 31.823 0.296 0.000 1.004 71 V HN 0.721 nan 8.190 nan 0.000 0.424 72 N N 7.546 126.392 118.700 0.243 0.000 2.621 72 N HA 0.459 5.196 4.740 -0.006 0.000 0.237 72 N C -2.203 173.436 175.510 0.216 0.000 0.997 72 N CA -1.567 51.609 53.050 0.211 0.000 0.918 72 N CB 1.923 40.536 38.487 0.209 0.000 1.122 72 N HN 0.340 nan 8.380 nan 0.000 0.510 73 P HA -0.196 nan 4.420 nan 0.000 0.218 73 P C -0.364 177.035 177.300 0.165 0.000 1.150 73 P CA 1.571 64.800 63.100 0.214 0.000 0.841 73 P CB 0.268 31.994 31.700 0.044 0.000 0.784 74 K N -1.035 119.440 120.400 0.126 0.000 3.202 74 K HA 0.478 4.795 4.320 -0.006 0.000 0.206 74 K C 0.099 176.780 176.600 0.134 0.000 1.142 74 K CA -0.170 56.182 56.287 0.109 0.000 0.979 74 K CB 0.647 33.180 32.500 0.056 0.000 0.863 74 K HN 0.084 nan 8.250 nan 0.000 0.479 75 G N 0.878 109.785 108.800 0.179 0.000 2.733 75 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.686 75 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.686 75 G C 0.049 175.047 174.900 0.164 0.000 1.373 75 G CA -0.609 44.605 45.100 0.190 0.000 0.838 75 G HN 0.236 nan 8.290 nan 0.000 0.588 76 L N 0.753 122.081 121.223 0.176 0.000 2.156 76 L HA 0.314 4.651 4.340 -0.006 0.000 0.208 76 L C 1.239 178.167 176.870 0.096 0.000 1.095 76 L CA 3.019 57.949 54.840 0.149 0.000 0.770 76 L CB -0.435 41.733 42.059 0.182 0.000 0.914 76 L HN 1.089 nan 8.230 nan 0.000 0.439 77 D N -4.570 115.888 120.400 0.098 0.000 3.103 77 D HA 0.097 4.733 4.640 -0.006 0.000 0.337 77 D C 0.673 177.021 176.300 0.080 0.000 1.356 77 D CA -0.332 53.712 54.000 0.072 0.000 0.951 77 D CB 0.066 40.899 40.800 0.055 0.000 1.438 77 D HN -0.232 nan 8.370 nan 0.000 0.562 78 E N 0.022 120.260 120.200 0.064 0.000 2.118 78 E HA -0.224 4.122 4.350 -0.006 0.000 0.195 78 E C 1.553 178.202 176.600 0.083 0.000 0.992 78 E CA 1.877 58.316 56.400 0.064 0.000 0.804 78 E CB -0.113 29.615 29.700 0.048 0.000 0.741 78 E HN 0.558 nan 8.360 nan 0.000 0.458 79 E N -0.491 119.761 120.200 0.086 0.000 2.153 79 E HA -0.127 4.220 4.350 -0.006 0.000 0.194 79 E C 0.798 177.495 176.600 0.161 0.000 0.988 79 E CA 1.374 57.835 56.400 0.102 0.000 0.811 79 E CB -0.032 29.715 29.700 0.079 0.000 0.746 79 E HN 0.298 nan 8.360 nan 0.000 0.466 80 S N -1.563 114.241 115.700 0.173 0.000 2.601 80 S HA 0.272 4.739 4.470 -0.006 0.000 0.244 80 S C 1.462 176.214 174.600 0.254 0.000 1.001 80 S CA 0.197 58.563 58.200 0.277 0.000 0.984 80 S CB 0.864 64.188 63.200 0.206 0.000 0.842 80 S HN 0.268 nan 8.310 nan 0.000 0.474 81 K N 2.195 122.692 120.400 0.163 0.000 2.218 81 K HA -0.157 4.160 4.320 -0.006 0.000 0.205 81 K C 1.199 177.845 176.600 0.076 0.000 1.046 81 K CA 1.790 58.140 56.287 0.105 0.000 0.933 81 K CB -1.246 31.294 32.500 0.067 0.000 0.728 81 K HN 0.831 nan 8.250 nan 0.000 0.454 82 D N -2.550 117.875 120.400 0.041 0.000 2.388 82 D HA 0.198 4.835 4.640 -0.006 0.000 0.221 82 D C -0.336 175.815 176.300 -0.249 0.000 1.133 82 D CA -0.391 53.542 54.000 -0.113 0.000 0.831 82 D CB -0.402 40.273 40.800 -0.208 0.000 0.962 82 D HN 0.559 nan 8.370 nan 0.000 0.502 83 Y N -0.767 119.581 120.300 0.079 0.000 2.665 83 Y HA 0.575 5.121 4.550 -0.006 0.000 0.336 83 Y C -0.585 175.392 175.900 0.127 0.000 1.085 83 Y CA -1.405 56.750 58.100 0.091 0.000 1.096 83 Y CB 1.334 39.843 38.460 0.082 0.000 1.301 83 Y HN -0.261 nan 8.280 nan 0.000 0.493 84 L N 0.815 122.249 121.223 0.352 0.000 2.322 84 L HA 0.539 4.875 4.340 -0.006 0.000 0.281 84 L C -0.521 176.508 176.870 0.266 0.000 1.014 84 L CA -0.099 54.920 54.840 0.299 0.000 0.815 84 L CB 1.848 44.094 42.059 0.313 0.000 1.247 84 L HN 0.482 nan 8.230 nan 0.000 0.421 85 S N 3.604 119.424 115.700 0.200 0.000 2.442 85 S HA 0.650 5.117 4.470 -0.006 0.000 0.297 85 S C -0.821 173.742 174.600 -0.063 0.000 1.131 85 S CA -0.376 57.865 58.200 0.068 0.000 1.092 85 S CB 1.114 64.449 63.200 0.225 0.000 0.998 85 S HN 0.342 nan 8.310 nan 0.000 0.478 86 L N 4.790 125.772 121.223 -0.402 0.000 2.349 86 L HA 0.612 4.949 4.340 -0.006 0.000 0.278 86 L C -1.878 174.478 176.870 -0.857 0.000 0.996 86 L CA -0.411 54.084 54.840 -0.576 0.000 0.825 86 L CB 0.608 42.120 42.059 -0.913 0.000 1.243 86 L HN 0.614 nan 8.230 nan 0.000 0.412 87 Y N 4.507 124.659 120.300 -0.247 0.000 2.442 87 Y HA 0.562 5.109 4.550 -0.005 0.000 0.344 87 Y C -0.613 175.327 175.900 0.066 0.000 0.976 87 Y CA -0.978 57.055 58.100 -0.111 0.000 1.040 87 Y CB 2.040 40.462 38.460 -0.064 0.000 1.228 87 Y HN 0.480 nan 8.280 nan 0.000 0.451 88 L N 4.942 126.348 121.223 0.305 0.000 2.276 88 L HA 0.623 4.960 4.340 -0.006 0.000 0.286 88 L C -1.383 175.660 176.870 0.288 0.000 1.061 88 L CA -0.500 54.505 54.840 0.275 0.000 0.807 88 L CB 0.669 42.723 42.059 -0.008 0.000 1.177 88 L HN 0.613 nan 8.230 nan 0.000 0.429 89 L N 5.790 127.132 121.223 0.197 0.000 2.362 89 L HA 0.535 4.872 4.340 -0.006 0.000 0.275 89 L C -1.337 175.508 176.870 -0.041 0.000 0.998 89 L CA -0.584 54.323 54.840 0.113 0.000 0.820 89 L CB 1.728 43.793 42.059 0.011 0.000 1.270 89 L HN 0.662 nan 8.230 nan 0.000 0.415 90 L N 6.103 127.237 121.223 -0.149 0.000 2.312 90 L HA 0.329 4.665 4.340 -0.006 0.000 0.287 90 L C 0.482 177.116 176.870 -0.394 0.000 1.091 90 L CA 0.377 54.859 54.840 -0.596 0.000 0.846 90 L CB 0.953 42.596 42.059 -0.694 0.000 1.219 90 L HN 0.677 nan 8.230 nan 0.000 0.439 91 V N 3.560 123.230 119.914 -0.406 0.000 2.255 91 V HA 0.077 4.194 4.120 -0.006 0.000 0.243 91 V C 1.489 177.431 176.094 -0.252 0.000 1.038 91 V CA 1.754 63.889 62.300 -0.276 0.000 1.008 91 V CB -0.917 30.759 31.823 -0.245 0.000 0.645 91 V HN 0.920 nan 8.190 nan 0.000 0.449 92 S N -1.723 113.801 115.700 -0.294 0.000 2.634 92 S HA 0.736 5.202 4.470 -0.006 0.000 0.296 92 S C -0.588 173.863 174.600 -0.249 0.000 1.104 92 S CA 0.030 58.096 58.200 -0.223 0.000 0.920 92 S CB 2.064 65.162 63.200 -0.171 0.000 1.111 92 S HN 1.046 nan 8.310 nan 0.000 0.493 93 C N -1.064 118.131 119.300 -0.174 0.000 3.068 93 C HA 0.618 5.075 4.460 -0.006 0.000 0.344 93 C C -3.265 171.667 174.990 -0.097 0.000 1.223 93 C CA -1.153 57.775 59.018 -0.150 0.000 1.153 93 C CB 0.137 27.769 27.740 -0.181 0.000 1.396 93 C HN 0.555 nan 8.230 nan 0.000 0.485 94 P HA 0.208 nan 4.420 nan 0.000 0.231 94 P C 0.292 177.569 177.300 -0.039 0.000 1.756 94 P CA 0.603 63.673 63.100 -0.049 0.000 0.990 94 P CB -0.392 31.286 31.700 -0.038 0.000 1.973 98 V N 2.768 122.799 119.914 0.195 0.000 2.638 98 V HA 0.530 4.647 4.120 -0.006 0.000 0.306 98 V C -0.338 175.972 176.094 0.359 0.000 1.052 98 V CA -0.833 61.615 62.300 0.247 0.000 0.885 98 V CB 1.915 33.897 31.823 0.265 0.000 0.999 98 V HN 0.626 nan 8.190 nan 0.000 0.424 99 R N 2.900 123.565 120.500 0.274 0.000 2.265 99 R HA 0.819 5.156 4.340 -0.006 0.000 0.319 99 R C -0.383 176.089 176.300 0.287 0.000 1.006 99 R CA -0.252 56.010 56.100 0.270 0.000 0.880 99 R CB 1.664 32.044 30.300 0.134 0.000 1.077 99 R HN 0.824 nan 8.270 nan 0.000 0.454 100 A N 3.171 126.232 122.820 0.401 0.000 2.486 100 A HA 0.482 4.798 4.320 -0.006 0.000 0.300 100 A C -1.025 176.758 177.584 0.333 0.000 1.048 100 A CA -0.938 51.267 52.037 0.281 0.000 0.696 100 A CB 1.551 20.617 19.000 0.111 0.000 1.278 100 A HN 0.609 nan 8.150 nan 0.000 0.405 101 K N 0.477 120.959 120.400 0.135 0.000 2.118 101 K HA 0.762 5.079 4.320 -0.006 0.000 0.254 101 K C -1.158 175.482 176.600 0.065 0.000 0.961 101 K CA -0.284 56.035 56.287 0.054 0.000 0.876 101 K CB 1.498 33.965 32.500 -0.056 0.000 1.077 101 K HN 0.644 nan 8.250 nan 0.000 0.440 102 F N -1.041 118.878 119.950 -0.052 0.000 2.645 102 F HA 0.616 5.140 4.527 -0.005 0.000 0.310 102 F C -1.103 174.610 175.800 -0.145 0.000 1.102 102 F CA -1.177 56.699 58.000 -0.207 0.000 0.952 102 F CB 1.490 40.337 39.000 -0.254 0.000 1.326 102 F HN 0.252 nan 8.300 nan 0.000 0.456 103 K N 1.863 122.165 120.400 -0.165 0.000 2.501 103 K HA 0.663 4.980 4.320 -0.006 0.000 0.252 103 K C -2.429 174.009 176.600 -0.271 0.000 0.934 103 K CA -0.511 55.706 56.287 -0.116 0.000 0.797 103 K CB 1.910 34.345 32.500 -0.108 0.000 1.270 103 K HN 0.681 nan 8.250 nan 0.000 0.431 104 F N 1.041 121.040 119.950 0.081 0.000 2.546 104 F HA 0.539 5.062 4.527 -0.006 0.000 0.320 104 F C 0.013 175.892 175.800 0.132 0.000 1.076 104 F CA -0.158 57.837 58.000 -0.007 0.000 0.928 104 F CB 2.364 41.177 39.000 -0.312 0.000 1.189 104 F HN 0.670 nan 8.300 nan 0.000 0.465 105 S N 1.230 117.203 115.700 0.456 0.000 2.587 105 S HA 0.745 5.212 4.470 -0.006 0.000 0.269 105 S C -1.527 173.331 174.600 0.431 0.000 1.154 105 S CA -0.944 57.535 58.200 0.465 0.000 0.824 105 S CB 1.244 64.638 63.200 0.324 0.000 1.118 105 S HN 0.458 nan 8.310 nan 0.000 0.462 106 I N 1.522 122.279 120.570 0.313 0.000 2.378 106 I HA 0.366 4.532 4.170 -0.006 0.000 0.291 106 I C -0.726 175.462 176.117 0.119 0.000 0.992 106 I CA -0.898 60.527 61.300 0.208 0.000 1.154 106 I CB 1.542 39.625 38.000 0.138 0.000 1.315 106 I HN 0.525 nan 8.210 nan 0.000 0.448 107 L N 6.549 127.817 121.223 0.074 0.000 2.315 107 L HA 0.220 4.557 4.340 -0.006 0.000 0.283 107 L C 0.330 177.189 176.870 -0.018 0.000 1.089 107 L CA -0.555 54.282 54.840 -0.005 0.000 0.833 107 L CB -0.041 41.972 42.059 -0.076 0.000 1.170 107 L HN 0.681 nan 8.230 nan 0.000 0.442 111 G N 2.247 111.008 108.800 -0.065 0.000 2.143 111 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.175 111 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.175 111 G C -0.218 174.615 174.900 -0.110 0.000 1.004 111 G CA 0.156 45.197 45.100 -0.099 0.000 0.671 111 G HN 0.236 nan 8.290 nan 0.000 0.512 112 E N 0.150 120.309 120.200 -0.068 0.000 2.869 112 E HA 0.607 4.954 4.350 -0.006 0.000 0.258 112 E C 0.217 176.798 176.600 -0.030 0.000 1.354 112 E CA -0.507 55.864 56.400 -0.049 0.000 1.065 112 E CB 0.771 30.457 29.700 -0.023 0.000 1.215 112 E HN 0.415 nan 8.360 nan 0.000 0.659 113 E N 0.197 120.403 120.200 0.011 0.000 2.183 113 E HA 0.384 4.730 4.350 -0.006 0.000 0.271 113 E C -1.083 175.556 176.600 0.064 0.000 0.919 113 E CA -0.448 55.989 56.400 0.062 0.000 0.781 113 E CB 1.995 31.758 29.700 0.105 0.000 1.140 113 E HN 0.270 nan 8.360 nan 0.000 0.402 114 T N 2.345 116.950 114.554 0.086 0.000 2.916 114 T HA 0.218 4.564 4.350 -0.006 0.000 0.305 114 T C -0.853 173.905 174.700 0.096 0.000 1.119 114 T CA -1.023 61.123 62.100 0.077 0.000 1.008 114 T CB 1.125 70.032 68.868 0.065 0.000 1.129 114 T HN 0.321 nan 8.240 nan 0.000 0.480 115 K N 0.235 120.671 120.400 0.060 0.000 3.393 115 K HA -0.121 4.196 4.320 -0.006 0.000 0.272 115 K C -0.127 176.530 176.600 0.095 0.000 1.004 115 K CA 0.492 56.777 56.287 -0.003 0.000 0.764 115 K CB -1.760 30.688 32.500 -0.087 0.000 1.373 115 K HN 0.907 nan 8.250 nan 0.000 0.458 116 A N 1.365 124.256 122.820 0.118 0.000 2.310 116 A HA 0.770 5.087 4.320 -0.006 0.000 0.299 116 A C 0.301 177.951 177.584 0.109 0.000 1.147 116 A CA -0.381 51.768 52.037 0.186 0.000 0.818 116 A CB 0.720 19.795 19.000 0.126 0.000 1.096 116 A HN 0.356 nan 8.150 nan 0.000 0.495 117 M N 1.771 121.434 119.600 0.106 0.000 2.393 117 M HA 0.427 4.904 4.480 -0.006 0.000 0.299 117 M C -0.885 175.319 176.300 -0.160 0.000 1.103 117 M CA -0.208 54.950 55.300 -0.235 0.000 0.910 117 M CB 2.491 34.644 32.600 -0.746 0.000 1.659 117 M HN 0.938 nan 8.290 nan 0.000 0.445 118 E N 1.019 121.184 120.200 -0.059 0.000 2.372 118 E HA 0.509 4.856 4.350 -0.006 0.000 0.279 118 E C -1.113 175.539 176.600 0.086 0.000 0.946 118 E CA -0.997 55.453 56.400 0.084 0.000 0.769 118 E CB 1.575 31.259 29.700 -0.026 0.000 1.230 118 E HN 0.614 nan 8.360 nan 0.000 0.442 119 S N 1.688 117.272 115.700 -0.194 0.000 2.563 119 S HA -0.043 4.423 4.470 -0.006 0.000 0.284 119 S C 0.682 175.244 174.600 -0.063 0.000 1.331 119 S CA -0.217 57.858 58.200 -0.208 0.000 1.047 119 S CB 1.171 64.049 63.200 -0.537 0.000 0.859 119 S HN 0.600 nan 8.310 nan 0.000 0.514 120 Q N 1.155 120.966 119.800 0.019 0.000 2.172 120 Q HA 0.086 4.423 4.340 -0.006 0.000 0.200 120 Q C 1.083 177.042 176.000 -0.068 0.000 0.964 120 Q CA 1.374 57.168 55.803 -0.014 0.000 0.855 120 Q CB -0.050 28.691 28.738 0.006 0.000 0.918 120 Q HN 0.904 nan 8.270 nan 0.000 0.444 121 R N -2.162 118.272 120.500 -0.110 0.000 3.003 121 R HA 0.817 5.153 4.340 -0.006 0.000 0.251 121 R C -1.179 174.994 176.300 -0.212 0.000 1.265 121 R CA -0.788 55.196 56.100 -0.194 0.000 1.026 121 R CB 0.653 30.775 30.300 -0.296 0.000 1.307 121 R HN -0.106 nan 8.270 nan 0.000 0.475 122 A N 0.633 123.326 122.820 -0.212 0.000 2.328 122 A HA 0.516 4.833 4.320 -0.006 0.000 0.284 122 A C -1.281 176.138 177.584 -0.276 0.000 1.160 122 A CA -0.434 51.549 52.037 -0.090 0.000 0.818 122 A CB 0.033 19.023 19.000 -0.017 0.000 1.087 122 A HN 0.520 nan 8.150 nan 0.000 0.504 123 Y N 0.415 120.660 120.300 -0.091 0.000 2.488 123 Y HA 0.543 5.089 4.550 -0.006 0.000 0.325 123 Y C 0.849 176.665 175.900 -0.140 0.000 1.204 123 Y CA -0.315 57.525 58.100 -0.432 0.000 1.229 123 Y CB 1.320 39.052 38.460 -1.214 0.000 1.274 123 Y HN 0.752 nan 8.280 nan 0.000 0.493 124 R N 1.574 122.064 120.500 -0.018 0.000 2.297 124 R HA 0.472 4.808 4.340 -0.006 0.000 0.308 124 R C -1.871 174.609 176.300 0.299 0.000 1.029 124 R CA -0.055 56.173 56.100 0.212 0.000 0.929 124 R CB 0.290 30.688 30.300 0.163 0.000 1.046 124 R HN 0.555 nan 8.270 nan 0.000 0.461 125 F N 3.418 123.566 119.950 0.329 0.000 2.579 125 F HA 0.614 5.137 4.527 -0.006 0.000 0.324 125 F C -0.226 175.628 175.800 0.091 0.000 1.058 125 F CA -0.740 57.418 58.000 0.264 0.000 0.944 125 F CB 2.147 41.291 39.000 0.239 0.000 1.245 125 F HN 0.256 nan 8.300 nan 0.000 0.477 126 V N -1.091 118.947 119.914 0.208 0.000 3.258 126 V HA 0.451 4.568 4.120 -0.006 0.000 0.299 126 V C -0.883 175.193 176.094 -0.029 0.000 1.376 126 V CA -1.453 60.880 62.300 0.056 0.000 1.063 126 V CB 1.436 33.282 31.823 0.038 0.000 1.103 126 V HN 0.707 nan 8.190 nan 0.000 0.451 127 Q N 1.471 121.225 119.800 -0.076 0.000 2.586 127 Q HA 0.372 4.709 4.340 -0.006 0.000 0.312 127 Q C 1.124 177.065 176.000 -0.100 0.000 1.165 127 Q CA 2.185 57.920 55.803 -0.113 0.000 1.065 127 Q CB -0.577 28.104 28.738 -0.096 0.000 1.054 127 Q HN 2.432 nan 8.270 nan 0.000 0.408 128 G N 2.573 111.303 108.800 -0.117 0.000 2.179 128 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.220 128 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.220 128 G C -0.116 174.719 174.900 -0.109 0.000 0.990 128 G CA 0.011 45.046 45.100 -0.109 0.000 0.646 128 G HN 0.652 nan 8.290 nan 0.000 0.517 129 K N 1.902 122.257 120.400 -0.074 0.000 2.098 129 K HA 0.588 4.905 4.320 -0.006 0.000 0.257 129 K C -0.121 176.452 176.600 -0.045 0.000 0.999 129 K CA -0.280 55.942 56.287 -0.109 0.000 0.924 129 K CB 0.725 33.196 32.500 -0.049 0.000 1.028 129 K HN 0.406 nan 8.250 nan 0.000 0.466 130 D N 1.061 121.302 120.400 -0.264 0.000 2.661 130 D HA 0.360 4.997 4.640 -0.006 0.000 0.228 130 D C -1.039 175.010 176.300 -0.417 0.000 1.210 130 D CA -0.567 53.363 54.000 -0.116 0.000 0.826 130 D CB 0.659 41.361 40.800 -0.163 0.000 1.542 130 D HN 0.477 nan 8.370 nan 0.000 0.447 131 W N -0.059 121.232 121.300 -0.014 0.000 3.167 131 W HA 0.624 5.281 4.660 -0.005 0.000 0.324 131 W C 0.156 176.628 176.519 -0.078 0.000 1.230 131 W CA -0.270 56.993 57.345 -0.137 0.000 1.184 131 W CB 2.606 31.849 29.460 -0.361 0.000 1.414 131 W HN 0.896 nan 8.180 nan 0.000 0.551 132 G N 0.157 109.074 108.800 0.194 0.000 2.356 132 G HA2 0.448 4.404 3.960 -0.006 0.000 0.281 132 G HA3 0.448 4.404 3.960 -0.006 0.000 0.281 132 G C -2.363 172.081 174.900 -0.760 0.000 1.246 132 G CA -1.025 43.899 45.100 -0.293 0.000 0.889 132 G HN 0.198 nan 8.290 nan 0.000 0.486 133 F N 1.435 121.160 119.950 -0.375 0.000 2.403 133 F HA 0.544 5.068 4.527 -0.005 0.000 0.355 133 F C 1.359 176.938 175.800 -0.369 0.000 1.119 133 F CA -0.790 57.080 58.000 -0.217 0.000 1.007 133 F CB 2.324 41.306 39.000 -0.031 0.000 1.194 133 F HN 0.530 nan 8.300 nan 0.000 0.443 134 K N 2.396 122.755 120.400 -0.069 0.000 2.152 134 K HA -0.058 4.259 4.320 -0.006 0.000 0.206 134 K C 0.115 176.731 176.600 0.026 0.000 1.048 134 K CA 1.351 57.659 56.287 0.035 0.000 0.933 134 K CB 0.194 32.784 32.500 0.150 0.000 0.721 134 K HN 0.536 nan 8.250 nan 0.000 0.447 135 K N 0.716 121.101 120.400 -0.025 0.000 2.724 135 K HA 0.069 4.386 4.320 -0.006 0.000 0.198 135 K C -0.019 176.550 176.600 -0.052 0.000 1.099 135 K CA -0.391 55.749 56.287 -0.245 0.000 1.025 135 K CB 0.477 32.571 32.500 -0.675 0.000 1.509 135 K HN -0.008 nan 8.250 nan 0.000 0.564 136 F N 1.722 121.652 119.950 -0.033 0.000 2.060 136 F HA 0.127 4.651 4.527 -0.005 0.000 0.295 136 F C 0.589 176.405 175.800 0.027 0.000 1.120 136 F CA 0.772 58.758 58.000 -0.023 0.000 1.205 136 F CB 0.337 39.322 39.000 -0.025 0.000 0.986 136 F HN 0.211 nan 8.300 nan 0.000 0.470 137 I N -0.197 120.334 120.570 -0.065 0.000 2.752 137 I HA 0.274 4.441 4.170 -0.006 0.000 0.295 137 I C -0.856 175.377 176.117 0.194 0.000 1.219 137 I CA -0.989 60.249 61.300 -0.104 0.000 1.030 137 I CB 1.733 39.501 38.000 -0.386 0.000 1.259 137 I HN -0.144 nan 8.210 nan 0.000 0.423 138 R N 5.699 126.273 120.500 0.123 0.000 2.491 138 R HA 0.279 4.615 4.340 -0.006 0.000 0.283 138 R C 0.811 177.134 176.300 0.038 0.000 1.072 138 R CA -0.294 55.754 56.100 -0.086 0.000 1.048 138 R CB 0.633 30.820 30.300 -0.187 0.000 0.983 138 R HN 0.618 nan 8.270 nan 0.000 0.450 139 R N 1.883 122.387 120.500 0.006 0.000 2.096 139 R HA -0.143 4.194 4.340 -0.006 0.000 0.235 139 R C 2.206 178.547 176.300 0.069 0.000 1.127 139 R CA 1.552 57.703 56.100 0.086 0.000 0.968 139 R CB -0.400 29.934 30.300 0.057 0.000 0.861 139 R HN 0.867 nan 8.270 nan 0.000 0.440 140 G N 1.036 109.850 108.800 0.023 0.000 2.459 140 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.217 140 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.217 140 G C 1.210 176.155 174.900 0.075 0.000 1.183 140 G CA 0.632 45.751 45.100 0.032 0.000 0.776 140 G HN 0.242 nan 8.290 nan 0.000 0.552 141 F N 0.903 120.826 119.950 -0.046 0.000 2.069 141 F HA -0.050 4.474 4.527 -0.006 0.000 0.298 141 F C 2.400 178.185 175.800 -0.026 0.000 1.113 141 F CA 1.616 59.593 58.000 -0.039 0.000 1.214 141 F CB -0.475 38.494 39.000 -0.053 0.000 0.978 141 F HN 0.113 nan 8.300 nan 0.000 0.474 142 L N 0.156 121.433 121.223 0.091 0.000 2.079 142 L HA -0.174 4.163 4.340 -0.006 0.000 0.210 142 L C 1.989 178.847 176.870 -0.020 0.000 1.081 142 L CA 1.769 56.612 54.840 0.004 0.000 0.752 142 L CB -0.745 41.367 42.059 0.088 0.000 0.896 142 L HN 0.253 nan 8.230 nan 0.000 0.433 143 L N -0.825 120.415 121.223 0.030 0.000 2.395 143 L HA -0.017 4.320 4.340 -0.006 0.000 0.218 143 L C 0.419 177.265 176.870 -0.040 0.000 1.130 143 L CA -0.042 54.816 54.840 0.030 0.000 0.826 143 L CB -0.435 41.653 42.059 0.049 0.000 0.941 143 L HN 0.265 nan 8.230 nan 0.000 0.451 144 D N 0.528 120.869 120.400 -0.098 0.000 2.417 144 D HA -0.064 4.573 4.640 -0.006 0.000 0.250 144 D C 1.026 177.238 176.300 -0.146 0.000 1.166 144 D CA 0.410 54.335 54.000 -0.125 0.000 0.881 144 D CB 0.988 41.683 40.800 -0.175 0.000 1.164 144 D HN 0.144 nan 8.370 nan 0.000 0.467 145 E N 2.516 122.655 120.200 -0.102 0.000 2.204 145 E HA -0.123 4.224 4.350 -0.006 0.000 0.194 145 E C 1.519 178.054 176.600 -0.109 0.000 0.989 145 E CA 0.743 57.088 56.400 -0.092 0.000 0.824 145 E CB 0.020 29.682 29.700 -0.063 0.000 0.756 145 E HN 0.605 nan 8.360 nan 0.000 0.477 146 A N 1.218 123.968 122.820 -0.118 0.000 2.259 146 A HA -0.132 4.184 4.320 -0.006 0.000 0.212 146 A C 1.231 178.726 177.584 -0.149 0.000 1.178 146 A CA 0.897 52.868 52.037 -0.111 0.000 0.734 146 A CB -0.535 18.411 19.000 -0.091 0.000 0.774 146 A HN 0.264 nan 8.150 nan 0.000 0.481 147 N N -1.335 117.235 118.700 -0.217 0.000 2.197 147 N HA 0.252 4.989 4.740 -0.006 0.000 0.201 147 N C 0.975 176.382 175.510 -0.172 0.000 1.148 147 N CA 0.178 53.064 53.050 -0.273 0.000 0.883 147 N CB 0.365 38.499 38.487 -0.589 0.000 1.012 147 N HN 0.447 nan 8.380 nan 0.000 0.507 148 G N 1.811 110.532 108.800 -0.131 0.000 2.361 148 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.294 148 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.294 148 G C 0.613 175.464 174.900 -0.081 0.000 1.004 148 G CA 0.414 45.461 45.100 -0.088 0.000 0.870 148 G HN 0.325 nan 8.290 nan 0.000 0.510 149 L N -1.509 119.651 121.223 -0.105 0.000 2.558 149 L HA 0.314 4.650 4.340 -0.006 0.000 0.225 149 L C 1.480 178.305 176.870 -0.076 0.000 1.128 149 L CA 0.432 55.222 54.840 -0.083 0.000 0.868 149 L CB 0.143 42.144 42.059 -0.097 0.000 1.006 149 L HN 0.284 nan 8.230 nan 0.000 0.454 150 L N 1.502 122.686 121.223 -0.065 0.000 2.913 150 L HA 0.291 4.627 4.340 -0.006 0.000 0.283 150 L C -2.282 174.571 176.870 -0.028 0.000 1.336 150 L CA -1.328 53.487 54.840 -0.041 0.000 0.815 150 L CB 0.600 42.659 42.059 -0.001 0.000 1.188 150 L HN -0.114 nan 8.230 nan 0.000 0.551 151 P HA -0.003 nan 4.420 nan 0.000 0.261 151 P C -0.309 176.981 177.300 -0.017 0.000 1.203 151 P CA 0.629 63.712 63.100 -0.028 0.000 0.767 151 P CB 0.702 32.383 31.700 -0.031 0.000 0.785 152 D N 1.312 121.705 120.400 -0.013 0.000 3.017 152 D HA -0.189 4.448 4.640 -0.006 0.000 0.220 152 D C 0.281 176.586 176.300 0.008 0.000 1.141 152 D CA 1.458 55.455 54.000 -0.005 0.000 0.848 152 D CB -1.848 38.949 40.800 -0.005 0.000 1.102 152 D HN 0.626 nan 8.370 nan 0.000 0.427 153 D N -0.120 120.289 120.400 0.014 0.000 2.708 153 D HA -0.216 4.420 4.640 -0.006 0.000 0.236 153 D C -0.667 175.671 176.300 0.062 0.000 1.146 153 D CA 1.226 55.255 54.000 0.049 0.000 0.662 153 D CB -0.506 40.326 40.800 0.053 0.000 1.059 153 D HN 0.389 nan 8.370 nan 0.000 0.428 154 K N 0.623 121.035 120.400 0.020 0.000 2.507 154 K HA 0.385 4.701 4.320 -0.006 0.000 0.253 154 K C -0.815 175.752 176.600 -0.055 0.000 0.969 154 K CA -1.097 55.188 56.287 -0.004 0.000 0.908 154 K CB 1.275 33.768 32.500 -0.012 0.000 1.127 154 K HN 0.108 nan 8.250 nan 0.000 0.437 155 L N 2.821 123.974 121.223 -0.116 0.000 2.281 155 L HA 0.278 4.614 4.340 -0.006 0.000 0.285 155 L C -0.634 176.135 176.870 -0.169 0.000 1.074 155 L CA 0.651 55.349 54.840 -0.236 0.000 0.817 155 L CB 1.329 43.036 42.059 -0.588 0.000 1.168 155 L HN 0.422 nan 8.230 nan 0.000 0.434 156 T N 6.602 121.105 114.554 -0.085 0.000 2.809 156 T HA 0.498 4.845 4.350 -0.006 0.000 0.296 156 T C -0.156 174.590 174.700 0.078 0.000 1.015 156 T CA -0.353 61.741 62.100 -0.009 0.000 0.954 156 T CB 0.347 69.214 68.868 -0.002 0.000 0.950 156 T HN 0.415 nan 8.240 nan 0.000 0.450 157 L N 3.189 124.512 121.223 0.165 0.000 2.379 157 L HA 0.654 4.990 4.340 -0.006 0.000 0.269 157 L C -0.651 176.480 176.870 0.434 0.000 1.084 157 L CA -0.870 54.154 54.840 0.307 0.000 0.802 157 L CB 0.845 43.122 42.059 0.363 0.000 1.175 157 L HN 0.508 nan 8.230 nan 0.000 0.448 158 F N 2.090 122.180 119.950 0.235 0.000 2.579 158 F HA 0.390 4.913 4.527 -0.005 0.000 0.325 158 F C -0.706 175.181 175.800 0.146 0.000 1.162 158 F CA -1.146 56.947 58.000 0.155 0.000 0.946 158 F CB 1.276 40.327 39.000 0.084 0.000 1.211 158 F HN 0.366 nan 8.300 nan 0.000 0.447 159 C N 6.488 125.534 119.300 -0.424 0.000 2.345 159 C HA 0.644 5.100 4.460 -0.006 0.000 0.323 159 C C -0.768 173.721 174.990 -0.835 0.000 1.276 159 C CA -0.227 58.438 59.018 -0.588 0.000 1.543 159 C CB 0.349 27.901 27.740 -0.313 0.000 2.211 159 C HN 0.871 nan 8.230 nan 0.000 0.493 160 E N 4.563 124.317 120.200 -0.743 0.000 2.129 160 E HA 0.483 4.830 4.350 -0.006 0.000 0.268 160 E C -0.974 175.304 176.600 -0.536 0.000 0.900 160 E CA -0.433 55.601 56.400 -0.610 0.000 0.755 160 E CB 1.868 31.308 29.700 -0.433 0.000 1.117 160 E HN 0.542 nan 8.360 nan 0.000 0.410 161 V N 2.178 121.662 119.914 -0.716 0.000 2.547 161 V HA 0.314 4.431 4.120 -0.006 0.000 0.299 161 V C -0.053 175.680 176.094 -0.601 0.000 1.040 161 V CA -0.620 61.213 62.300 -0.777 0.000 0.913 161 V CB 1.865 32.842 31.823 -1.411 0.000 0.992 161 V HN 0.592 nan 8.190 nan 0.000 0.449 162 S N 3.009 118.511 115.700 -0.331 0.000 2.653 162 S HA 0.425 4.891 4.470 -0.006 0.000 0.272 162 S C -0.394 174.163 174.600 -0.072 0.000 1.221 162 S CA -0.400 57.705 58.200 -0.158 0.000 1.149 162 S CB 1.273 64.414 63.200 -0.097 0.000 1.029 162 S HN 0.449 nan 8.310 nan 0.000 0.481 163 V N 3.785 123.697 119.914 -0.002 0.000 2.530 163 V HA 0.364 4.480 4.120 -0.006 0.000 0.282 163 V C 0.060 176.204 176.094 0.083 0.000 1.048 163 V CA -0.374 61.977 62.300 0.085 0.000 0.997 163 V CB 1.337 33.276 31.823 0.194 0.000 0.987 163 V HN 0.578 nan 8.190 nan 0.000 0.477 164 V N 5.542 125.507 119.914 0.085 0.000 2.448 164 V HA 0.512 4.628 4.120 -0.006 0.000 0.295 164 V C -0.251 175.883 176.094 0.068 0.000 1.025 164 V CA -0.576 61.761 62.300 0.061 0.000 0.859 164 V CB 1.472 33.318 31.823 0.039 0.000 0.988 164 V HN 0.970 nan 8.190 nan 0.000 0.431 165 Q N 1.815 121.648 119.800 0.055 0.000 2.433 165 Q HA 0.478 4.814 4.340 -0.006 0.000 0.279 165 Q C -1.018 175.002 176.000 0.034 0.000 1.105 165 Q CA -0.910 54.924 55.803 0.051 0.000 0.815 165 Q CB 2.653 31.423 28.738 0.054 0.000 1.403 165 Q HN 0.720 nan 8.270 nan 0.000 0.435 166 D N 0.140 120.557 120.400 0.029 0.000 2.440 166 D HA 0.555 5.192 4.640 -0.006 0.000 0.269 166 D C -0.565 175.747 176.300 0.019 0.000 1.249 166 D CA 0.268 54.281 54.000 0.021 0.000 1.055 166 D CB 0.895 41.706 40.800 0.018 0.000 1.104 166 D HN 0.679 nan 8.370 nan 0.000 0.561 179 V N 2.093 122.005 119.914 -0.005 0.000 3.185 179 V HA 0.207 4.323 4.120 -0.006 0.000 0.305 179 V C 0.263 176.353 176.094 -0.006 0.000 1.090 179 V CA -0.323 61.974 62.300 -0.005 0.000 1.107 179 V CB 0.850 32.669 31.823 -0.006 0.000 1.061 179 V HN 0.680 nan 8.190 nan 0.000 0.480 180 K N 1.891 122.288 120.400 -0.005 0.000 2.250 180 K HA 0.365 4.681 4.320 -0.006 0.000 0.285 180 K C -0.920 175.676 176.600 -0.007 0.000 1.097 180 K CA -0.276 56.008 56.287 -0.005 0.000 0.913 180 K CB 0.971 33.469 32.500 -0.004 0.000 1.179 180 K HN 0.422 nan 8.250 nan 0.000 0.462 181 V N 5.560 125.468 119.914 -0.009 0.000 2.455 181 V HA 0.103 4.220 4.120 -0.006 0.000 0.273 181 V C -1.677 174.411 176.094 -0.010 0.000 1.045 181 V CA -1.529 60.764 62.300 -0.010 0.000 0.976 181 V CB 0.377 32.192 31.823 -0.014 0.000 0.993 181 V HN 0.626 nan 8.190 nan 0.000 0.475 182 P HA 0.196 nan 4.420 nan 0.000 0.272 182 P C -0.217 177.077 177.300 -0.010 0.000 1.230 182 P CA -0.443 62.653 63.100 -0.008 0.000 0.788 182 P CB 0.465 32.161 31.700 -0.007 0.000 0.949 183 E N 0.149 120.345 120.200 -0.008 0.000 2.354 183 E HA 0.048 4.394 4.350 -0.006 0.000 0.269 183 E C -0.085 176.508 176.600 -0.011 0.000 1.036 183 E CA -0.403 55.992 56.400 -0.009 0.000 0.876 183 E CB 0.427 30.124 29.700 -0.005 0.000 1.009 183 E HN 0.452 nan 8.360 nan 0.000 0.416 184 C N 3.586 122.876 119.300 -0.015 0.000 2.465 184 C HA -0.025 4.432 4.460 -0.006 0.000 0.402 184 C C 1.387 176.367 174.990 -0.016 0.000 1.448 184 C CA 0.083 59.090 59.018 -0.019 0.000 1.589 184 C CB -0.838 26.887 27.740 -0.024 0.000 2.535 184 C HN 0.693 nan 8.230 nan 0.000 0.600 185 R N 4.288 124.779 120.500 -0.016 0.000 2.629 185 R HA 0.230 4.566 4.340 -0.006 0.000 0.386 185 R C 1.038 177.328 176.300 -0.016 0.000 1.071 185 R CA -0.455 55.638 56.100 -0.012 0.000 1.104 185 R CB -0.254 30.041 30.300 -0.008 0.000 1.370 185 R HN 0.644 nan 8.270 nan 0.000 0.574 186 L N 1.474 122.681 121.223 -0.026 0.000 1.955 186 L HA -0.056 4.281 4.340 -0.006 0.000 0.213 186 L C 2.368 179.218 176.870 -0.033 0.000 1.072 186 L CA 2.499 57.319 54.840 -0.034 0.000 0.755 186 L CB -0.680 41.352 42.059 -0.045 0.000 0.888 186 L HN 0.314 nan 8.230 nan 0.000 0.432 187 A N -0.809 121.989 122.820 -0.037 0.000 2.032 187 A HA -0.247 4.070 4.320 -0.006 0.000 0.221 187 A C 1.948 179.528 177.584 -0.008 0.000 1.165 187 A CA 2.076 54.090 52.037 -0.037 0.000 0.645 187 A CB -0.914 18.058 19.000 -0.046 0.000 0.807 187 A HN 0.707 nan 8.150 nan 0.000 0.453 188 D N -0.438 119.962 120.400 -0.000 0.000 2.110 188 D HA -0.110 4.527 4.640 -0.006 0.000 0.202 188 D C 1.796 178.111 176.300 0.025 0.000 0.975 188 D CA 1.347 55.356 54.000 0.015 0.000 0.839 188 D CB -0.446 40.361 40.800 0.011 0.000 0.996 188 D HN 0.623 nan 8.370 nan 0.000 0.464 189 E N 0.687 120.896 120.200 0.014 0.000 2.160 189 E HA -0.097 4.249 4.350 -0.006 0.000 0.195 189 E C 2.331 178.950 176.600 0.032 0.000 0.991 189 E CA 0.348 56.759 56.400 0.018 0.000 0.810 189 E CB 0.051 29.752 29.700 0.001 0.000 0.742 189 E HN 0.260 nan 8.360 nan 0.000 0.466 190 L N -0.059 121.182 121.223 0.031 0.000 2.109 190 L HA -0.036 4.301 4.340 -0.006 0.000 0.207 190 L C 2.487 179.457 176.870 0.167 0.000 1.086 190 L CA 1.173 56.053 54.840 0.066 0.000 0.760 190 L CB -0.711 41.359 42.059 0.018 0.000 0.910 190 L HN 0.236 nan 8.230 nan 0.000 0.437 191 G N -0.295 108.580 108.800 0.124 0.000 2.443 191 G HA2 -0.157 3.800 3.960 -0.006 0.000 0.219 191 G HA3 -0.157 3.800 3.960 -0.006 0.000 0.219 191 G C 1.551 176.525 174.900 0.123 0.000 1.131 191 G CA 0.681 45.866 45.100 0.140 0.000 0.775 191 G HN 0.476 nan 8.290 nan 0.000 0.547 192 G N 1.039 109.894 108.800 0.090 0.000 2.421 192 G HA2 -0.156 3.801 3.960 -0.006 0.000 0.216 192 G HA3 -0.156 3.801 3.960 -0.006 0.000 0.216 192 G C 1.663 176.615 174.900 0.086 0.000 1.171 192 G CA 0.795 45.937 45.100 0.070 0.000 0.775 192 G HN 0.302 nan 8.290 nan 0.000 0.543 193 L N -0.228 121.068 121.223 0.122 0.000 2.043 193 L HA -0.070 4.266 4.340 -0.006 0.000 0.212 193 L C 2.386 179.375 176.870 0.199 0.000 1.075 193 L CA 1.295 56.245 54.840 0.184 0.000 0.752 193 L CB -0.847 41.261 42.059 0.082 0.000 0.891 193 L HN 0.590 nan 8.230 nan 0.000 0.432 194 W N 0.222 121.395 121.300 -0.213 0.000 2.413 194 W HA -0.186 4.470 4.660 -0.006 0.000 0.315 194 W C 2.245 178.668 176.519 -0.160 0.000 1.186 194 W CA 1.182 58.276 57.345 -0.419 0.000 1.326 194 W CB 0.008 28.913 29.460 -0.924 0.000 1.153 194 W HN 0.126 nan 8.180 nan 0.000 0.489 195 E N 1.143 121.203 120.200 -0.233 0.000 2.007 195 E HA -0.201 4.146 4.350 -0.006 0.000 0.203 195 E C 0.640 177.089 176.600 -0.251 0.000 1.020 195 E CA 1.537 57.766 56.400 -0.285 0.000 0.845 195 E CB -0.733 28.924 29.700 -0.071 0.000 0.779 195 E HN 0.127 nan 8.360 nan 0.000 0.466 196 N N 0.720 119.351 118.700 -0.115 0.000 2.470 196 N HA 0.154 4.890 4.740 -0.006 0.000 0.268 196 N C -0.617 174.846 175.510 -0.077 0.000 1.136 196 N CA 0.430 53.428 53.050 -0.085 0.000 0.961 196 N CB 0.919 39.390 38.487 -0.026 0.000 1.067 196 N HN 0.169 nan 8.380 nan 0.000 0.468 197 S N 3.509 119.141 115.700 -0.112 0.000 2.437 197 S HA 0.151 4.617 4.470 -0.006 0.000 0.304 197 S C 0.396 174.985 174.600 -0.018 0.000 1.167 197 S CA -0.441 57.712 58.200 -0.078 0.000 1.106 197 S CB 0.048 63.172 63.200 -0.127 0.000 1.099 197 S HN 0.302 nan 8.310 nan 0.000 0.524 198 R N 1.959 122.527 120.500 0.113 0.000 2.494 198 R HA 0.411 4.748 4.340 -0.006 0.000 0.305 198 R C -0.596 175.920 176.300 0.360 0.000 0.959 198 R CA -0.879 55.321 56.100 0.167 0.000 0.864 198 R CB 0.309 30.796 30.300 0.313 0.000 1.159 198 R HN 0.676 nan 8.270 nan 0.000 0.446 199 F N -0.366 119.624 119.950 0.067 0.000 3.048 199 F HA -0.293 4.232 4.527 -0.004 0.000 0.269 199 F C 1.194 176.960 175.800 -0.057 0.000 0.960 199 F CA 1.193 59.224 58.000 0.052 0.000 0.909 199 F CB -2.070 37.000 39.000 0.117 0.000 0.837 199 F HN 0.530 nan 8.300 nan 0.000 0.768 200 T N -2.289 112.191 114.554 -0.124 0.000 2.766 200 T HA 0.435 4.782 4.350 -0.006 0.000 0.295 200 T C 0.781 175.374 174.700 -0.178 0.000 1.024 200 T CA 0.273 62.135 62.100 -0.397 0.000 1.018 200 T CB 1.795 70.497 68.868 -0.277 0.000 1.002 200 T HN 0.388 nan 8.240 nan 0.000 0.532 201 D N -2.509 117.788 120.400 -0.171 0.000 2.480 201 D HA 0.203 4.840 4.640 -0.006 0.000 0.276 201 D C 0.358 176.605 176.300 -0.089 0.000 1.294 201 D CA -0.344 53.600 54.000 -0.093 0.000 0.829 201 D CB -0.519 40.239 40.800 -0.070 0.000 1.242 201 D HN 0.934 nan 8.370 nan 0.000 0.513 202 C N -1.504 117.756 119.300 -0.065 0.000 3.332 202 C HA 0.862 5.319 4.460 -0.006 0.000 0.329 202 C C -1.009 174.023 174.990 0.071 0.000 1.434 202 C CA -1.220 57.791 59.018 -0.011 0.000 1.314 202 C CB 1.469 29.170 27.740 -0.065 0.000 1.664 202 C HN 0.393 nan 8.230 nan 0.000 0.457 203 C N 1.967 121.342 119.300 0.125 0.000 2.482 203 C HA 0.772 5.228 4.460 -0.006 0.000 0.317 203 C C -0.778 174.344 174.990 0.221 0.000 1.197 203 C CA -0.368 58.743 59.018 0.155 0.000 1.432 203 C CB -0.082 27.714 27.740 0.092 0.000 2.062 203 C HN 0.913 nan 8.230 nan 0.000 0.471 204 L N 5.589 126.981 121.223 0.282 0.000 2.287 204 L HA 0.445 4.782 4.340 -0.006 0.000 0.287 204 L C -0.062 176.921 176.870 0.188 0.000 1.022 204 L CA -0.284 54.726 54.840 0.283 0.000 0.814 204 L CB 1.247 43.555 42.059 0.414 0.000 1.217 204 L HN 0.683 nan 8.230 nan 0.000 0.420 205 C N 5.103 124.465 119.300 0.103 0.000 2.223 205 C HA 0.494 4.951 4.460 -0.006 0.000 0.324 205 C C 0.364 175.340 174.990 -0.024 0.000 1.196 205 C CA -0.418 58.630 59.018 0.049 0.000 1.628 205 C CB 0.073 27.840 27.740 0.045 0.000 2.229 205 C HN 0.560 nan 8.230 nan 0.000 0.486 206 V N 6.920 126.802 119.914 -0.053 0.000 2.288 206 V HA 0.500 4.616 4.120 -0.006 0.000 0.266 206 V C 0.895 176.981 176.094 -0.012 0.000 1.048 206 V CA 0.342 62.562 62.300 -0.133 0.000 0.842 206 V CB 0.319 31.944 31.823 -0.329 0.000 1.064 206 V HN 1.317 nan 8.190 nan 0.000 0.472 207 A N 4.129 126.946 122.820 -0.005 0.000 2.362 207 A HA 0.076 4.392 4.320 -0.006 0.000 0.290 207 A C 1.748 179.341 177.584 0.014 0.000 1.441 207 A CA 1.205 53.250 52.037 0.014 0.000 0.743 207 A CB -1.403 17.613 19.000 0.026 0.000 1.125 207 A HN 2.427 nan 8.150 nan 0.000 0.378 208 G N -0.971 107.832 108.800 0.006 0.000 2.900 208 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.223 208 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.223 208 G C 0.356 175.241 174.900 -0.024 0.000 1.293 208 G CA 0.643 45.740 45.100 -0.005 0.000 0.792 208 G HN 1.546 nan 8.290 nan 0.000 0.527 209 Q N 2.075 121.861 119.800 -0.023 0.000 2.310 209 Q HA 0.210 4.546 4.340 -0.006 0.000 0.315 209 Q C 0.024 175.945 176.000 -0.132 0.000 1.081 209 Q CA 0.965 56.712 55.803 -0.093 0.000 0.981 209 Q CB 0.417 29.160 28.738 0.007 0.000 1.184 209 Q HN 0.707 nan 8.270 nan 0.000 0.389 210 E N 2.662 122.695 120.200 -0.279 0.000 2.129 210 E HA 0.318 4.665 4.350 -0.006 0.000 0.268 210 E C -1.163 175.225 176.600 -0.352 0.000 0.900 210 E CA -0.273 56.012 56.400 -0.192 0.000 0.755 210 E CB 0.760 30.388 29.700 -0.119 0.000 1.117 210 E HN 0.283 nan 8.360 nan 0.000 0.410 211 F N 1.995 121.985 119.950 0.067 0.000 2.469 211 F HA 0.254 4.778 4.527 -0.006 0.000 0.332 211 F C 0.512 176.389 175.800 0.128 0.000 1.103 211 F CA -0.955 57.117 58.000 0.119 0.000 0.979 211 F CB 1.464 40.697 39.000 0.390 0.000 1.137 211 F HN 0.157 nan 8.300 nan 0.000 0.463 212 Q N 2.616 122.533 119.800 0.195 0.000 2.243 212 Q HA 0.790 5.126 4.340 -0.006 0.000 0.252 212 Q C -0.462 175.679 176.000 0.234 0.000 0.909 212 Q CA -0.531 55.343 55.803 0.119 0.000 0.922 212 Q CB 2.152 30.877 28.738 -0.022 0.000 1.215 212 Q HN 0.821 nan 8.270 nan 0.000 0.427 213 A N 2.001 124.952 122.820 0.218 0.000 2.535 213 A HA 0.691 5.007 4.320 -0.006 0.000 0.296 213 A C -1.604 176.045 177.584 0.108 0.000 1.248 213 A CA -0.789 51.482 52.037 0.390 0.000 0.686 213 A CB 1.057 20.390 19.000 0.555 0.000 1.315 213 A HN 0.766 nan 8.150 nan 0.000 0.460 214 H N 0.526 119.766 119.070 0.283 0.000 2.587 214 H HA 0.452 5.004 4.556 -0.006 0.000 0.325 214 H C 0.572 175.883 175.328 -0.029 0.000 1.012 214 H CA -0.600 55.513 56.048 0.107 0.000 1.213 214 H CB 1.465 31.306 29.762 0.131 0.000 1.431 214 H HN 0.683 nan 8.280 nan 0.000 0.492 215 K N 2.069 122.415 120.400 -0.090 0.000 2.059 215 K HA -0.259 4.058 4.320 -0.006 0.000 0.212 215 K C 2.006 178.574 176.600 -0.053 0.000 1.050 215 K CA 1.803 57.887 56.287 -0.339 0.000 0.927 215 K CB -0.019 32.062 32.500 -0.698 0.000 0.714 215 K HN 0.668 nan 8.250 nan 0.000 0.447 216 A N 1.382 124.183 122.820 -0.032 0.000 1.851 216 A HA -0.195 4.122 4.320 -0.006 0.000 0.216 216 A C 2.164 179.721 177.584 -0.044 0.000 1.195 216 A CA 1.675 53.703 52.037 -0.014 0.000 0.622 216 A CB -0.754 18.234 19.000 -0.021 0.000 0.831 216 A HN 0.223 nan 8.150 nan 0.000 0.444 217 I N -0.223 120.279 120.570 -0.113 0.000 2.208 217 I HA -0.291 3.875 4.170 -0.006 0.000 0.245 217 I C 2.437 178.391 176.117 -0.271 0.000 1.097 217 I CA 1.270 62.404 61.300 -0.276 0.000 1.363 217 I CB -0.427 37.245 38.000 -0.548 0.000 1.051 217 I HN 0.306 nan 8.210 nan 0.000 0.413 218 L N 0.448 121.546 121.223 -0.208 0.000 2.046 218 L HA -0.217 4.120 4.340 -0.006 0.000 0.208 218 L C 2.895 179.764 176.870 -0.002 0.000 1.077 218 L CA 1.374 56.076 54.840 -0.231 0.000 0.747 218 L CB -0.766 41.066 42.059 -0.379 0.000 0.896 218 L HN 0.268 nan 8.230 nan 0.000 0.432 219 A N 0.125 123.020 122.820 0.125 0.000 1.877 219 A HA -0.179 4.137 4.320 -0.006 0.000 0.216 219 A C 2.500 180.134 177.584 0.084 0.000 1.186 219 A CA 1.797 53.943 52.037 0.180 0.000 0.620 219 A CB -0.770 18.362 19.000 0.220 0.000 0.822 219 A HN 0.400 nan 8.150 nan 0.000 0.443 220 A N -1.195 121.634 122.820 0.015 0.000 2.015 220 A HA -0.073 4.244 4.320 -0.006 0.000 0.219 220 A C 2.139 179.709 177.584 -0.023 0.000 1.163 220 A CA 1.848 53.877 52.037 -0.015 0.000 0.646 220 A CB -0.298 18.668 19.000 -0.056 0.000 0.806 220 A HN 0.400 nan 8.150 nan 0.000 0.448 221 R N -0.893 119.584 120.500 -0.039 0.000 2.312 221 R HA 0.187 4.524 4.340 -0.006 0.000 0.205 221 R C -0.063 176.275 176.300 0.063 0.000 0.904 221 R CA 0.863 56.940 56.100 -0.039 0.000 1.052 221 R CB 0.181 30.393 30.300 -0.146 0.000 1.014 221 R HN 0.351 nan 8.270 nan 0.000 0.503 222 S N -0.968 114.808 115.700 0.127 0.000 2.626 222 S HA 0.343 4.809 4.470 -0.006 0.000 0.275 222 S C -2.533 172.170 174.600 0.171 0.000 1.175 222 S CA -1.341 56.980 58.200 0.201 0.000 0.982 222 S CB 1.553 64.993 63.200 0.399 0.000 1.093 222 S HN -0.136 nan 8.310 nan 0.000 0.472 223 P HA -0.094 nan 4.420 nan 0.000 0.215 223 P C 1.475 178.799 177.300 0.040 0.000 1.153 223 P CA 0.867 64.004 63.100 0.062 0.000 0.853 223 P CB 0.146 31.868 31.700 0.036 0.000 0.788 224 V N -1.760 118.157 119.914 0.004 0.000 2.427 224 V HA -0.201 3.915 4.120 -0.006 0.000 0.248 224 V C 2.110 178.138 176.094 -0.109 0.000 1.051 224 V CA 1.639 63.882 62.300 -0.096 0.000 1.048 224 V CB -1.258 30.430 31.823 -0.224 0.000 0.666 224 V HN 0.034 nan 8.190 nan 0.000 0.456 225 F N -0.023 119.931 119.950 0.006 0.000 2.206 225 F HA -0.153 4.370 4.527 -0.006 0.000 0.298 225 F C 2.784 178.463 175.800 -0.201 0.000 1.090 225 F CA 1.499 59.421 58.000 -0.130 0.000 1.323 225 F CB -0.223 38.755 39.000 -0.036 0.000 1.028 225 F HN 0.096 nan 8.300 nan 0.000 0.492 226 S N 0.172 115.963 115.700 0.151 0.000 2.343 226 S HA -0.238 4.229 4.470 -0.006 0.000 0.219 226 S C 2.369 177.004 174.600 0.059 0.000 1.033 226 S CA 1.326 59.599 58.200 0.121 0.000 1.014 226 S CB -0.676 62.584 63.200 0.100 0.000 0.915 226 S HN 0.319 nan 8.310 nan 0.000 0.435 227 A N 1.303 124.150 122.820 0.045 0.000 1.997 227 A HA -0.190 4.127 4.320 -0.006 0.000 0.221 227 A C 2.244 179.878 177.584 0.084 0.000 1.172 227 A CA 2.021 54.108 52.037 0.084 0.000 0.645 227 A CB -0.722 18.333 19.000 0.092 0.000 0.813 227 A HN 0.660 nan 8.150 nan 0.000 0.454 228 M N -1.812 117.770 119.600 -0.029 0.000 2.062 228 M HA -0.040 4.436 4.480 -0.006 0.000 0.259 228 M C 1.758 178.073 176.300 0.025 0.000 1.076 228 M CA 1.668 56.919 55.300 -0.082 0.000 1.122 228 M CB -0.424 31.986 32.600 -0.318 0.000 1.312 228 M HN 0.503 nan 8.290 nan 0.000 0.412 229 F N -0.452 119.574 119.950 0.126 0.000 2.722 229 F HA -0.127 4.396 4.527 -0.007 0.000 0.298 229 F C 2.158 177.972 175.800 0.023 0.000 1.175 229 F CA 0.334 58.384 58.000 0.084 0.000 1.462 229 F CB -0.198 38.855 39.000 0.088 0.000 1.111 229 F HN 0.334 nan 8.300 nan 0.000 0.592 230 E N -1.425 118.841 120.200 0.110 0.000 2.447 230 E HA 0.026 4.372 4.350 -0.006 0.000 0.204 230 E C 0.603 177.079 176.600 -0.206 0.000 0.977 230 E CA -0.000 56.353 56.400 -0.077 0.000 0.950 230 E CB 0.469 30.050 29.700 -0.199 0.000 0.975 230 E HN 0.278 nan 8.360 nan 0.000 0.496 239 N N -0.557 118.232 118.700 0.147 0.000 2.145 239 N HA 0.208 4.944 4.740 -0.006 0.000 0.219 239 N C -0.002 175.604 175.510 0.161 0.000 1.266 239 N CA -0.208 52.909 53.050 0.113 0.000 0.902 239 N CB 1.207 39.715 38.487 0.034 0.000 1.078 239 N HN 0.409 nan 8.380 nan 0.000 0.513 240 R N 1.111 121.714 120.500 0.171 0.000 2.360 240 R HA 0.524 4.861 4.340 -0.006 0.000 0.318 240 R C -1.479 174.936 176.300 0.193 0.000 0.950 240 R CA -0.380 55.816 56.100 0.160 0.000 0.837 240 R CB 0.906 31.268 30.300 0.104 0.000 1.165 240 R HN -0.205 nan 8.270 nan 0.000 0.458 241 V N 3.670 123.721 119.914 0.229 0.000 2.417 241 V HA 0.266 4.382 4.120 -0.006 0.000 0.291 241 V C -0.258 175.933 176.094 0.160 0.000 1.024 241 V CA -0.776 61.657 62.300 0.221 0.000 0.861 241 V CB 1.605 33.621 31.823 0.321 0.000 0.985 241 V HN 0.726 nan 8.190 nan 0.000 0.436 242 E N 4.369 124.639 120.200 0.116 0.000 2.130 242 E HA 0.532 4.879 4.350 -0.006 0.000 0.284 242 E C -1.039 175.609 176.600 0.080 0.000 1.018 242 E CA -0.131 56.316 56.400 0.080 0.000 0.817 242 E CB 0.875 30.610 29.700 0.059 0.000 1.078 242 E HN 0.610 nan 8.360 nan 0.000 0.396 243 I N 4.945 125.550 120.570 0.057 0.000 2.410 243 I HA 0.294 4.461 4.170 -0.006 0.000 0.286 243 I C 0.066 176.202 176.117 0.032 0.000 1.009 243 I CA -0.464 60.875 61.300 0.065 0.000 1.111 243 I CB 1.370 39.375 38.000 0.007 0.000 1.262 243 I HN 0.541 nan 8.210 nan 0.000 0.443 244 N N 4.328 123.062 118.700 0.057 0.000 2.305 244 N HA 0.063 4.799 4.740 -0.006 0.000 0.248 244 N C -0.164 175.380 175.510 0.057 0.000 1.290 244 N CA 0.118 53.194 53.050 0.043 0.000 0.873 244 N CB 0.818 39.325 38.487 0.032 0.000 1.261 244 N HN 0.634 nan 8.380 nan 0.000 0.504 245 D N -0.612 119.841 120.400 0.090 0.000 2.469 245 D HA 0.117 4.754 4.640 -0.006 0.000 0.215 245 D C 0.194 176.566 176.300 0.121 0.000 1.154 245 D CA -0.031 54.026 54.000 0.093 0.000 0.832 245 D CB 0.704 41.554 40.800 0.085 0.000 1.008 245 D HN -0.208 nan 8.370 nan 0.000 0.506 246 V N 0.743 120.735 119.914 0.130 0.000 2.686 246 V HA 0.238 4.355 4.120 -0.006 0.000 0.306 246 V C -0.427 175.737 176.094 0.117 0.000 1.065 246 V CA -0.911 61.474 62.300 0.142 0.000 0.894 246 V CB 2.338 34.293 31.823 0.220 0.000 1.004 246 V HN -0.178 nan 8.190 nan 0.000 0.424 247 E N 5.625 125.888 120.200 0.105 0.000 2.384 247 E HA 0.206 4.553 4.350 -0.006 0.000 0.266 247 E C -1.710 174.979 176.600 0.148 0.000 1.012 247 E CA -1.579 54.883 56.400 0.102 0.000 0.901 247 E CB 0.994 30.742 29.700 0.082 0.000 0.967 247 E HN 0.338 nan 8.360 nan 0.000 0.435 248 P HA -0.242 nan 4.420 nan 0.000 0.218 248 P C 0.413 177.853 177.300 0.234 0.000 1.154 248 P CA 1.556 64.799 63.100 0.239 0.000 0.872 248 P CB 0.247 32.104 31.700 0.262 0.000 0.790 249 E N -0.919 119.381 120.200 0.167 0.000 2.077 249 E HA -0.123 4.223 4.350 -0.006 0.000 0.193 249 E C 1.914 178.573 176.600 0.099 0.000 0.989 249 E CA 1.157 57.636 56.400 0.131 0.000 0.800 249 E CB -0.555 29.202 29.700 0.094 0.000 0.746 249 E HN 0.100 nan 8.360 nan 0.000 0.452 250 V N 0.879 120.849 119.914 0.093 0.000 2.453 250 V HA -0.201 3.915 4.120 -0.006 0.000 0.247 250 V C 1.945 178.059 176.094 0.032 0.000 1.048 250 V CA 1.408 63.739 62.300 0.051 0.000 1.049 250 V CB -0.469 31.384 31.823 0.050 0.000 0.672 250 V HN 0.219 nan 8.190 nan 0.000 0.457 251 F N 1.409 121.324 119.950 -0.060 0.000 2.102 251 F HA -0.151 4.373 4.527 -0.006 0.000 0.298 251 F C 2.429 178.118 175.800 -0.185 0.000 1.105 251 F CA 1.696 59.614 58.000 -0.138 0.000 1.239 251 F CB -0.228 38.682 39.000 -0.151 0.000 0.991 251 F HN -0.041 nan 8.300 nan 0.000 0.474 252 K N 0.049 120.404 120.400 -0.077 0.000 2.063 252 K HA -0.251 4.066 4.320 -0.006 0.000 0.208 252 K C 2.002 178.531 176.600 -0.118 0.000 1.048 252 K CA 1.810 58.073 56.287 -0.040 0.000 0.928 252 K CB -0.508 32.090 32.500 0.164 0.000 0.713 252 K HN 0.284 nan 8.250 nan 0.000 0.442 253 E N 1.327 121.477 120.200 -0.083 0.000 2.051 253 E HA -0.142 4.205 4.350 -0.006 0.000 0.192 253 E C 1.948 178.460 176.600 -0.145 0.000 0.991 253 E CA 1.201 57.558 56.400 -0.071 0.000 0.799 253 E CB -0.167 29.514 29.700 -0.032 0.000 0.748 253 E HN 0.224 nan 8.360 nan 0.000 0.449 254 M N -0.758 118.704 119.600 -0.229 0.000 2.149 254 M HA -0.185 4.292 4.480 -0.006 0.000 0.261 254 M C 1.594 177.694 176.300 -0.333 0.000 1.064 254 M CA 1.418 56.573 55.300 -0.241 0.000 1.102 254 M CB -0.010 32.415 32.600 -0.292 0.000 1.369 254 M HN 0.169 nan 8.290 nan 0.000 0.408 255 M N -0.569 118.619 119.600 -0.687 0.000 2.123 255 M HA -0.199 4.277 4.480 -0.006 0.000 0.263 255 M C 2.525 178.405 176.300 -0.700 0.000 1.069 255 M CA 1.231 55.975 55.300 -0.927 0.000 1.133 255 M CB -1.821 29.674 32.600 -1.842 0.000 1.356 255 M HN 0.580 nan 8.290 nan 0.000 0.415 256 C N 0.565 119.513 119.300 -0.588 0.000 2.391 256 C HA -0.253 4.204 4.460 -0.006 0.000 0.276 256 C C 2.776 177.692 174.990 -0.123 0.000 1.217 256 C CA 1.080 59.923 59.018 -0.291 0.000 1.766 256 C CB -1.355 26.342 27.740 -0.073 0.000 2.046 256 C HN 0.544 nan 8.230 nan 0.000 0.475 257 F N 1.112 120.945 119.950 -0.195 0.000 2.102 257 F HA -0.020 4.504 4.527 -0.005 0.000 0.298 257 F C 2.005 177.735 175.800 -0.117 0.000 1.105 257 F CA 1.816 59.741 58.000 -0.125 0.000 1.239 257 F CB -0.571 38.358 39.000 -0.118 0.000 0.991 257 F HN 0.199 nan 8.300 nan 0.000 0.474 258 I N -0.951 119.491 120.570 -0.213 0.000 2.335 258 I HA -0.348 3.819 4.170 -0.006 0.000 0.251 258 I C 1.717 177.616 176.117 -0.363 0.000 1.129 258 I CA 1.454 62.575 61.300 -0.299 0.000 1.402 258 I CB -0.440 37.428 38.000 -0.221 0.000 1.069 258 I HN 0.180 nan 8.210 nan 0.000 0.424 259 Y N -0.179 119.895 120.300 -0.377 0.000 2.476 259 Y HA -0.056 4.492 4.550 -0.004 0.000 0.283 259 Y C 2.503 178.266 175.900 -0.229 0.000 1.109 259 Y CA 1.195 59.132 58.100 -0.272 0.000 1.246 259 Y CB -0.026 38.311 38.460 -0.205 0.000 1.068 259 Y HN 0.202 nan 8.280 nan 0.000 0.552 260 T N -5.730 108.759 114.554 -0.109 0.000 3.004 260 T HA 0.397 4.744 4.350 -0.006 0.000 0.266 260 T C 1.721 176.301 174.700 -0.199 0.000 0.986 260 T CA 0.415 62.450 62.100 -0.109 0.000 0.902 260 T CB 0.278 69.128 68.868 -0.030 0.000 1.118 260 T HN 0.303 nan 8.240 nan 0.000 0.522 261 G N 1.849 110.390 108.800 -0.433 0.000 2.184 261 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.264 261 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.264 261 G C 0.034 174.849 174.900 -0.141 0.000 0.975 261 G CA 0.677 45.444 45.100 -0.557 0.000 0.642 261 G HN 0.720 nan 8.290 nan 0.000 0.536 262 K N -0.396 119.999 120.400 -0.008 0.000 2.245 262 K HA 0.828 5.144 4.320 -0.006 0.000 0.234 262 K C -0.115 176.622 176.600 0.228 0.000 1.021 262 K CA -0.306 56.063 56.287 0.137 0.000 0.898 262 K CB 2.042 34.578 32.500 0.061 0.000 1.163 262 K HN 0.898 nan 8.250 nan 0.000 0.459 263 A N 1.728 124.643 122.820 0.158 0.000 2.913 263 A HA 0.209 4.525 4.320 -0.006 0.000 0.284 263 A C -2.176 175.442 177.584 0.057 0.000 1.273 263 A CA -0.801 51.300 52.037 0.107 0.000 0.899 263 A CB 0.285 19.333 19.000 0.080 0.000 1.444 263 A HN 0.496 nan 8.150 nan 0.000 0.586 264 P HA -0.152 nan 4.420 nan 0.000 0.221 264 P C 0.316 177.635 177.300 0.031 0.000 1.145 264 P CA 1.202 64.326 63.100 0.040 0.000 0.795 264 P CB 0.213 31.939 31.700 0.043 0.000 0.775 265 N N -0.756 117.960 118.700 0.027 0.000 2.203 265 N HA 0.084 4.820 4.740 -0.006 0.000 0.207 265 N C 1.642 177.157 175.510 0.008 0.000 1.130 265 N CA -0.193 52.869 53.050 0.021 0.000 0.861 265 N CB -0.113 38.389 38.487 0.026 0.000 1.005 265 N HN 0.167 nan 8.380 nan 0.000 0.507 266 L N 1.103 122.327 121.223 0.001 0.000 2.021 266 L HA -0.207 4.129 4.340 -0.006 0.000 0.215 266 L C 1.483 178.343 176.870 -0.017 0.000 1.074 266 L CA 1.746 56.575 54.840 -0.018 0.000 0.760 266 L CB -0.093 41.949 42.059 -0.027 0.000 0.889 266 L HN -0.001 nan 8.230 nan 0.000 0.433 267 D N 0.025 120.421 120.400 -0.006 0.000 2.384 267 D HA -0.168 4.469 4.640 -0.006 0.000 0.222 267 D C 1.496 177.793 176.300 -0.004 0.000 0.976 267 D CA 1.250 55.247 54.000 -0.006 0.000 0.915 267 D CB 0.101 40.902 40.800 0.002 0.000 0.896 267 D HN 0.635 nan 8.370 nan 0.000 0.523 268 K N -0.196 120.203 120.400 -0.001 0.000 2.414 268 K HA 0.157 4.474 4.320 -0.006 0.000 0.204 268 K C 0.846 177.446 176.600 0.001 0.000 1.026 268 K CA -0.048 56.240 56.287 0.002 0.000 1.108 268 K CB 0.251 32.757 32.500 0.010 0.000 0.855 268 K HN 0.030 nan 8.250 nan 0.000 0.517 269 M N -1.939 117.657 119.600 -0.007 0.000 4.510 269 M HA 0.412 4.888 4.480 -0.006 0.000 0.567 269 M C 0.683 176.967 176.300 -0.026 0.000 2.034 269 M CA -0.386 54.908 55.300 -0.010 0.000 0.564 269 M CB 1.088 33.687 32.600 -0.002 0.000 1.478 269 M HN -0.028 nan 8.290 nan 0.000 0.607 270 A N 1.663 124.465 122.820 -0.029 0.000 1.940 270 A HA -0.212 4.105 4.320 -0.006 0.000 0.219 270 A C 1.943 179.496 177.584 -0.051 0.000 1.176 270 A CA 2.546 54.557 52.037 -0.044 0.000 0.631 270 A CB -0.518 18.459 19.000 -0.037 0.000 0.814 270 A HN 0.773 nan 8.150 nan 0.000 0.446 271 D N -0.252 120.126 120.400 -0.036 0.000 2.144 271 D HA -0.162 4.474 4.640 -0.006 0.000 0.200 271 D C 1.032 177.291 176.300 -0.068 0.000 0.978 271 D CA 1.441 55.419 54.000 -0.036 0.000 0.833 271 D CB -0.694 40.101 40.800 -0.008 0.000 0.961 271 D HN 0.385 nan 8.370 nan 0.000 0.470 272 D N -0.209 120.160 120.400 -0.051 0.000 2.194 272 D HA -0.040 4.596 4.640 -0.006 0.000 0.204 272 D C 2.046 178.301 176.300 -0.076 0.000 0.964 272 D CA 0.171 54.139 54.000 -0.054 0.000 0.846 272 D CB 0.060 40.853 40.800 -0.013 0.000 0.962 272 D HN 0.131 nan 8.370 nan 0.000 0.490 273 L N 0.958 122.136 121.223 -0.075 0.000 2.291 273 L HA -0.033 4.303 4.340 -0.006 0.000 0.214 273 L C 1.900 178.695 176.870 -0.126 0.000 1.120 273 L CA 0.763 55.549 54.840 -0.091 0.000 0.799 273 L CB -0.342 41.662 42.059 -0.091 0.000 0.925 273 L HN -0.018 nan 8.230 nan 0.000 0.446 274 L N -0.496 120.641 121.223 -0.143 0.000 2.109 274 L HA 0.061 4.397 4.340 -0.006 0.000 0.207 274 L C 2.379 179.089 176.870 -0.267 0.000 1.086 274 L CA 1.993 56.733 54.840 -0.166 0.000 0.760 274 L CB -1.090 40.894 42.059 -0.126 0.000 0.910 274 L HN 0.171 nan 8.230 nan 0.000 0.437 275 A N -0.519 122.049 122.820 -0.420 0.000 1.968 275 A HA 0.102 4.419 4.320 -0.006 0.000 0.217 275 A C 2.399 179.871 177.584 -0.188 0.000 1.169 275 A CA 1.360 53.044 52.037 -0.587 0.000 0.638 275 A CB -0.905 17.715 19.000 -0.634 0.000 0.812 275 A HN 0.552 nan 8.150 nan 0.000 0.446 276 A N -0.009 122.766 122.820 -0.075 0.000 1.872 276 A HA 0.258 4.574 4.320 -0.006 0.000 0.214 276 A C 2.489 180.155 177.584 0.137 0.000 1.187 276 A CA 1.732 53.826 52.037 0.095 0.000 0.614 276 A CB -1.022 18.016 19.000 0.063 0.000 0.826 276 A HN 0.991 nan 8.150 nan 0.000 0.442 277 A N 0.035 122.855 122.820 -0.001 0.000 1.940 277 A HA -0.225 4.091 4.320 -0.006 0.000 0.219 277 A C 1.821 179.407 177.584 0.003 0.000 1.176 277 A CA 2.309 54.334 52.037 -0.019 0.000 0.631 277 A CB -0.678 18.247 19.000 -0.125 0.000 0.814 277 A HN 0.574 nan 8.150 nan 0.000 0.446 278 D N -0.740 119.640 120.400 -0.033 0.000 2.097 278 D HA -0.153 4.484 4.640 -0.006 0.000 0.197 278 D C 1.935 178.199 176.300 -0.059 0.000 0.984 278 D CA 1.589 55.572 54.000 -0.028 0.000 0.826 278 D CB -0.157 40.640 40.800 -0.006 0.000 0.973 278 D HN 0.417 nan 8.370 nan 0.000 0.460 279 K N -1.463 118.879 120.400 -0.097 0.000 2.362 279 K HA -0.109 4.207 4.320 -0.006 0.000 0.200 279 K C 0.278 176.500 176.600 -0.630 0.000 1.046 279 K CA 0.855 56.952 56.287 -0.316 0.000 0.952 279 K CB -0.050 32.235 32.500 -0.357 0.000 0.753 279 K HN 0.278 nan 8.250 nan 0.000 0.466 280 Y N -0.423 119.824 120.300 -0.088 0.000 2.734 280 Y HA 0.386 4.933 4.550 -0.006 0.000 0.278 280 Y C 0.288 176.160 175.900 -0.047 0.000 1.108 280 Y CA -0.186 57.844 58.100 -0.116 0.000 1.211 280 Y CB 0.621 39.013 38.460 -0.114 0.000 1.182 280 Y HN 0.076 nan 8.280 nan 0.000 0.547 281 A N 0.501 123.328 122.820 0.011 0.000 2.744 281 A HA -0.261 4.056 4.320 -0.006 0.000 0.300 281 A C 0.124 177.749 177.584 0.069 0.000 1.512 281 A CA 0.845 52.898 52.037 0.026 0.000 0.851 281 A CB -2.128 16.880 19.000 0.014 0.000 0.987 281 A HN 0.567 nan 8.150 nan 0.000 0.507 282 L N -0.515 120.758 121.223 0.084 0.000 2.423 282 L HA 0.175 4.512 4.340 -0.006 0.000 0.249 282 L C 1.566 178.451 176.870 0.025 0.000 1.276 282 L CA 0.043 54.944 54.840 0.100 0.000 1.199 282 L CB 0.159 42.281 42.059 0.105 0.000 1.407 282 L HN 0.502 nan 8.230 nan 0.000 0.410 283 E N 1.721 121.945 120.200 0.040 0.000 2.108 283 E HA -0.291 4.056 4.350 -0.006 0.000 0.203 283 E C 2.163 178.761 176.600 -0.004 0.000 1.022 283 E CA 1.860 58.269 56.400 0.015 0.000 0.823 283 E CB 0.068 29.786 29.700 0.029 0.000 0.744 283 E HN 0.465 nan 8.360 nan 0.000 0.456 284 R N -0.722 119.802 120.500 0.040 0.000 2.092 284 R HA -0.095 4.241 4.340 -0.006 0.000 0.231 284 R C 2.355 178.562 176.300 -0.156 0.000 1.119 284 R CA 1.180 57.299 56.100 0.032 0.000 0.970 284 R CB -0.349 30.070 30.300 0.198 0.000 0.864 284 R HN 0.295 nan 8.270 nan 0.000 0.440 285 L N 1.632 122.585 121.223 -0.449 0.000 2.046 285 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 285 L C 2.228 178.885 176.870 -0.355 0.000 1.077 285 L CA 1.925 56.292 54.840 -0.789 0.000 0.747 285 L CB -0.550 40.834 42.059 -1.125 0.000 0.896 285 L HN 0.095 nan 8.230 nan 0.000 0.432 286 K N -0.993 119.275 120.400 -0.219 0.000 2.032 286 K HA -0.167 4.150 4.320 -0.006 0.000 0.209 286 K C 1.810 178.355 176.600 -0.091 0.000 1.048 286 K CA 2.167 58.380 56.287 -0.124 0.000 0.927 286 K CB -0.174 32.285 32.500 -0.069 0.000 0.712 286 K HN 0.308 nan 8.250 nan 0.000 0.441 287 V N 1.243 121.114 119.914 -0.072 0.000 2.515 287 V HA -0.218 3.899 4.120 -0.006 0.000 0.250 287 V C 2.276 178.343 176.094 -0.046 0.000 1.058 287 V CA 1.663 63.940 62.300 -0.039 0.000 1.064 287 V CB -0.406 31.409 31.823 -0.013 0.000 0.675 287 V HN 0.392 nan 8.190 nan 0.000 0.461 288 M N -1.203 118.349 119.600 -0.080 0.000 2.394 288 M HA -0.132 4.344 4.480 -0.006 0.000 0.264 288 M C 2.136 178.393 176.300 -0.072 0.000 1.073 288 M CA 1.261 56.519 55.300 -0.070 0.000 1.111 288 M CB -0.456 32.084 32.600 -0.100 0.000 1.401 288 M HN 0.411 nan 8.290 nan 0.000 0.448 289 C N 0.062 119.307 119.300 -0.093 0.000 2.492 289 C HA -0.026 4.431 4.460 -0.006 0.000 0.279 289 C C 2.370 177.331 174.990 -0.049 0.000 1.335 289 C CA 0.401 59.373 59.018 -0.076 0.000 1.734 289 C CB -0.735 26.948 27.740 -0.095 0.000 2.027 289 C HN 0.534 nan 8.230 nan 0.000 0.496 290 E N 1.529 121.704 120.200 -0.041 0.000 2.097 290 E HA -0.257 4.089 4.350 -0.006 0.000 0.196 290 E C 1.586 178.177 176.600 -0.015 0.000 1.000 290 E CA 1.840 58.227 56.400 -0.021 0.000 0.804 290 E CB -0.240 29.453 29.700 -0.011 0.000 0.740 290 E HN 0.768 nan 8.360 nan 0.000 0.454 291 D N 0.113 120.506 120.400 -0.012 0.000 2.289 291 D HA -0.022 4.614 4.640 -0.006 0.000 0.207 291 D C 1.786 178.080 176.300 -0.010 0.000 0.966 291 D CA 0.969 54.967 54.000 -0.003 0.000 0.868 291 D CB -0.216 40.590 40.800 0.010 0.000 0.943 291 D HN 0.107 nan 8.370 nan 0.000 0.514 292 A N 0.983 123.792 122.820 -0.017 0.000 1.933 292 A HA -0.043 4.274 4.320 -0.006 0.000 0.218 292 A C 2.453 180.021 177.584 -0.026 0.000 1.175 292 A CA 1.080 53.106 52.037 -0.018 0.000 0.628 292 A CB -0.824 18.162 19.000 -0.024 0.000 0.814 292 A HN 0.298 nan 8.150 nan 0.000 0.444 293 L N -1.350 119.854 121.223 -0.032 0.000 2.179 293 L HA -0.130 4.206 4.340 -0.006 0.000 0.208 293 L C 2.708 179.542 176.870 -0.060 0.000 1.096 293 L CA 0.876 55.689 54.840 -0.044 0.000 0.779 293 L CB -0.502 41.533 42.059 -0.040 0.000 0.922 293 L HN 0.641 nan 8.230 nan 0.000 0.443 294 C N -0.088 119.186 119.300 -0.044 0.000 2.440 294 C HA -0.116 4.341 4.460 -0.006 0.000 0.278 294 C C 3.259 178.220 174.990 -0.048 0.000 1.295 294 C CA 1.149 60.139 59.018 -0.047 0.000 1.738 294 C CB -0.640 27.093 27.740 -0.012 0.000 1.987 294 C HN 0.669 nan 8.230 nan 0.000 0.492 295 S N 0.173 115.856 115.700 -0.027 0.000 2.481 295 S HA -0.057 4.409 4.470 -0.006 0.000 0.231 295 S C 1.555 176.138 174.600 -0.028 0.000 0.996 295 S CA 1.220 59.412 58.200 -0.014 0.000 0.942 295 S CB -0.655 62.546 63.200 0.002 0.000 0.768 295 S HN 0.730 nan 8.310 nan 0.000 0.520 296 N N 0.796 119.463 118.700 -0.055 0.000 2.415 296 N HA 0.164 4.901 4.740 -0.006 0.000 0.176 296 N C 0.181 175.614 175.510 -0.127 0.000 1.042 296 N CA -0.029 52.982 53.050 -0.065 0.000 0.902 296 N CB -0.434 38.019 38.487 -0.057 0.000 0.986 296 N HN 0.332 nan 8.380 nan 0.000 0.447 297 L N 2.292 123.389 121.223 -0.210 0.000 2.795 297 L HA -0.145 4.191 4.340 -0.006 0.000 0.290 297 L C 0.390 176.903 176.870 -0.595 0.000 1.206 297 L CA 0.498 55.058 54.840 -0.466 0.000 0.919 297 L CB -0.355 41.367 42.059 -0.562 0.000 1.227 297 L HN 0.196 nan 8.230 nan 0.000 0.483 298 S N 1.950 117.287 115.700 -0.605 0.000 2.625 298 S HA 0.440 4.906 4.470 -0.006 0.000 0.271 298 S C 0.686 175.239 174.600 -0.079 0.000 1.161 298 S CA -0.409 57.658 58.200 -0.222 0.000 0.820 298 S CB 1.000 64.182 63.200 -0.030 0.000 1.137 298 S HN 0.867 nan 8.310 nan 0.000 0.470 299 V N -1.340 118.686 119.914 0.186 0.000 3.140 299 V HA -0.001 4.115 4.120 -0.006 0.000 0.269 299 V C 1.818 177.953 176.094 0.068 0.000 1.149 299 V CA 2.216 64.612 62.300 0.160 0.000 1.162 299 V CB -1.542 30.357 31.823 0.126 0.000 0.756 299 V HN 0.899 nan 8.190 nan 0.000 0.523 300 E N 2.820 123.033 120.200 0.022 0.000 2.057 300 E HA -0.029 4.317 4.350 -0.006 0.000 0.190 300 E C 1.806 178.395 176.600 -0.019 0.000 0.969 300 E CA 1.464 57.867 56.400 0.005 0.000 0.812 300 E CB -0.135 29.566 29.700 0.000 0.000 0.777 300 E HN 0.953 nan 8.360 nan 0.000 0.455 301 N N -1.025 117.639 118.700 -0.060 0.000 2.235 301 N HA 0.257 4.993 4.740 -0.006 0.000 0.231 301 N C 1.106 176.550 175.510 -0.109 0.000 1.177 301 N CA 0.392 53.400 53.050 -0.071 0.000 0.874 301 N CB 0.983 39.427 38.487 -0.072 0.000 1.097 301 N HN 0.079 nan 8.380 nan 0.000 0.518 302 A N 1.144 123.886 122.820 -0.131 0.000 1.930 302 A HA 0.122 4.438 4.320 -0.006 0.000 0.217 302 A C 2.450 180.002 177.584 -0.052 0.000 1.175 302 A CA 1.446 53.388 52.037 -0.158 0.000 0.627 302 A CB -0.568 18.360 19.000 -0.120 0.000 0.815 302 A HN 0.443 nan 8.150 nan 0.000 0.443 303 A N -0.101 122.712 122.820 -0.012 0.000 1.968 303 A HA -0.070 4.247 4.320 -0.006 0.000 0.217 303 A C 1.855 179.434 177.584 -0.010 0.000 1.169 303 A CA 1.413 53.452 52.037 0.003 0.000 0.638 303 A CB -0.382 18.627 19.000 0.015 0.000 0.812 303 A HN 0.620 nan 8.150 nan 0.000 0.446 304 E N -0.355 119.834 120.200 -0.018 0.000 2.152 304 E HA -0.034 4.313 4.350 -0.006 0.000 0.192 304 E C 1.685 178.273 176.600 -0.020 0.000 0.983 304 E CA 0.868 57.259 56.400 -0.016 0.000 0.818 304 E CB -0.175 29.515 29.700 -0.016 0.000 0.758 304 E HN 0.663 nan 8.360 nan 0.000 0.467 305 I N 0.734 121.281 120.570 -0.039 0.000 2.439 305 I HA -0.191 3.976 4.170 -0.006 0.000 0.251 305 I C 2.248 178.351 176.117 -0.024 0.000 1.139 305 I CA 0.218 61.495 61.300 -0.038 0.000 1.438 305 I CB 0.051 38.004 38.000 -0.079 0.000 1.085 305 I HN 0.128 nan 8.210 nan 0.000 0.427 306 L N 1.202 122.410 121.223 -0.023 0.000 1.989 306 L HA -0.212 4.124 4.340 -0.006 0.000 0.211 306 L C 2.334 179.195 176.870 -0.014 0.000 1.071 306 L CA 1.979 56.813 54.840 -0.011 0.000 0.749 306 L CB -0.506 41.553 42.059 -0.000 0.000 0.890 306 L HN 0.104 nan 8.230 nan 0.000 0.431 307 I N -1.063 119.497 120.570 -0.017 0.000 2.091 307 I HA -0.351 3.816 4.170 -0.006 0.000 0.239 307 I C 2.422 178.513 176.117 -0.043 0.000 1.061 307 I CA 1.517 62.799 61.300 -0.029 0.000 1.317 307 I CB -0.559 37.427 38.000 -0.023 0.000 1.031 307 I HN 0.320 nan 8.210 nan 0.000 0.401 308 L N 0.957 122.172 121.223 -0.013 0.000 2.081 308 L HA -0.241 4.096 4.340 -0.006 0.000 0.212 308 L C 2.478 179.368 176.870 0.032 0.000 1.080 308 L CA 2.237 57.094 54.840 0.028 0.000 0.754 308 L CB -0.796 41.306 42.059 0.071 0.000 0.893 308 L HN 0.259 nan 8.230 nan 0.000 0.433 309 A N -1.582 121.246 122.820 0.013 0.000 1.929 309 A HA -0.153 4.164 4.320 -0.006 0.000 0.216 309 A C 2.002 179.573 177.584 -0.021 0.000 1.176 309 A CA 1.491 53.538 52.037 0.016 0.000 0.628 309 A CB -0.547 18.459 19.000 0.010 0.000 0.816 309 A HN 0.482 nan 8.150 nan 0.000 0.444 310 D N -0.100 120.271 120.400 -0.048 0.000 2.219 310 D HA -0.051 4.585 4.640 -0.006 0.000 0.205 310 D C 1.866 178.100 176.300 -0.109 0.000 0.970 310 D CA 0.822 54.785 54.000 -0.061 0.000 0.851 310 D CB -0.007 40.762 40.800 -0.051 0.000 0.943 310 D HN 0.453 nan 8.370 nan 0.000 0.488 311 L N 0.101 121.199 121.223 -0.209 0.000 2.102 311 L HA -0.053 4.284 4.340 -0.006 0.000 0.202 311 L C 1.688 178.330 176.870 -0.380 0.000 1.076 311 L CA 0.798 55.431 54.840 -0.345 0.000 0.761 311 L CB -0.171 41.568 42.059 -0.533 0.000 0.921 311 L HN 0.076 nan 8.230 nan 0.000 0.444 312 H N 0.078 119.136 119.070 -0.020 0.000 2.538 312 H HA 0.137 4.689 4.556 -0.006 0.000 0.286 312 H C 0.811 176.125 175.328 -0.023 0.000 1.035 312 H CA 0.608 56.642 56.048 -0.024 0.000 1.169 312 H CB -0.145 29.603 29.762 -0.023 0.000 1.417 312 H HN 0.330 nan 8.280 nan 0.000 0.567 313 S N -0.187 115.519 115.700 0.011 0.000 3.447 313 S HA -0.210 4.257 4.470 -0.006 0.000 0.371 313 S C 0.487 175.102 174.600 0.025 0.000 0.951 313 S CA 0.227 58.431 58.200 0.008 0.000 1.269 313 S CB -2.354 60.847 63.200 0.002 0.000 0.919 313 S HN 0.623 nan 8.310 nan 0.000 0.516 314 A N 0.364 123.204 122.820 0.033 0.000 2.666 314 A HA 0.626 4.942 4.320 -0.006 0.000 0.312 314 A C 1.262 178.858 177.584 0.020 0.000 1.471 314 A CA 0.490 52.544 52.037 0.029 0.000 1.134 314 A CB -0.769 18.252 19.000 0.035 0.000 1.129 314 A HN 1.109 nan 8.150 nan 0.000 0.539 315 D N 1.568 121.978 120.400 0.017 0.000 2.156 315 D HA -0.278 4.359 4.640 -0.006 0.000 0.190 315 D C 1.784 178.098 176.300 0.024 0.000 0.998 315 D CA 2.100 56.110 54.000 0.018 0.000 0.842 315 D CB -0.679 40.131 40.800 0.017 0.000 0.974 315 D HN 0.767 nan 8.370 nan 0.000 0.447 316 Q N -0.891 118.924 119.800 0.025 0.000 2.077 316 Q HA -0.124 4.212 4.340 -0.006 0.000 0.206 316 Q C 2.498 178.518 176.000 0.033 0.000 0.989 316 Q CA 1.545 57.367 55.803 0.032 0.000 0.853 316 Q CB -0.284 28.471 28.738 0.030 0.000 0.907 316 Q HN 0.584 nan 8.270 nan 0.000 0.418 317 L N 1.295 122.532 121.223 0.023 0.000 2.083 317 L HA -0.182 4.155 4.340 -0.006 0.000 0.209 317 L C 2.315 179.199 176.870 0.023 0.000 1.083 317 L CA 1.832 56.683 54.840 0.018 0.000 0.752 317 L CB -0.381 41.683 42.059 0.009 0.000 0.899 317 L HN 0.051 nan 8.230 nan 0.000 0.433 318 K N -1.408 119.006 120.400 0.023 0.000 2.057 318 K HA -0.163 4.153 4.320 -0.006 0.000 0.207 318 K C 1.874 178.496 176.600 0.037 0.000 1.049 318 K CA 1.871 58.172 56.287 0.023 0.000 0.931 318 K CB -0.234 32.275 32.500 0.015 0.000 0.714 318 K HN 0.377 nan 8.250 nan 0.000 0.440 319 T N 1.506 116.086 114.554 0.044 0.000 2.595 319 T HA -0.158 4.188 4.350 -0.006 0.000 0.264 319 T C 1.786 176.541 174.700 0.091 0.000 1.058 319 T CA 1.405 63.541 62.100 0.060 0.000 1.166 319 T CB -0.286 68.620 68.868 0.062 0.000 0.863 319 T HN 0.291 nan 8.240 nan 0.000 0.415 320 Q N 0.778 120.637 119.800 0.098 0.000 2.173 320 Q HA -0.105 4.231 4.340 -0.006 0.000 0.208 320 Q C 2.541 178.643 176.000 0.171 0.000 0.989 320 Q CA 1.765 57.651 55.803 0.138 0.000 0.872 320 Q CB -0.793 28.002 28.738 0.094 0.000 0.909 320 Q HN 0.611 nan 8.270 nan 0.000 0.420 321 A N -0.001 122.881 122.820 0.103 0.000 1.897 321 A HA -0.060 4.257 4.320 -0.006 0.000 0.215 321 A C 2.468 180.143 177.584 0.151 0.000 1.181 321 A CA 1.161 53.256 52.037 0.097 0.000 0.620 321 A CB -0.510 18.502 19.000 0.020 0.000 0.821 321 A HN 0.196 nan 8.150 nan 0.000 0.443 322 V N 0.944 120.919 119.914 0.102 0.000 2.295 322 V HA -0.252 3.865 4.120 -0.006 0.000 0.246 322 V C 2.080 178.224 176.094 0.083 0.000 1.049 322 V CA 2.396 64.741 62.300 0.074 0.000 1.024 322 V CB -0.866 30.978 31.823 0.036 0.000 0.648 322 V HN 0.495 nan 8.190 nan 0.000 0.447 323 D N -0.793 119.673 120.400 0.111 0.000 2.218 323 D HA -0.159 4.477 4.640 -0.006 0.000 0.204 323 D C 1.767 178.211 176.300 0.241 0.000 0.976 323 D CA 1.144 55.202 54.000 0.098 0.000 0.853 323 D CB -0.247 40.691 40.800 0.232 0.000 0.939 323 D HN 0.511 nan 8.370 nan 0.000 0.481 324 F N 0.813 120.876 119.950 0.188 0.000 2.118 324 F HA 0.012 4.535 4.527 -0.006 0.000 0.293 324 F C 2.109 178.050 175.800 0.234 0.000 1.102 324 F CA 0.868 59.026 58.000 0.264 0.000 1.247 324 F CB -0.040 39.038 39.000 0.131 0.000 1.017 324 F HN -0.181 nan 8.300 nan 0.000 0.475 325 I N 0.732 121.562 120.570 0.432 0.000 2.264 325 I HA -0.342 3.825 4.170 -0.006 0.000 0.248 325 I C 1.858 178.060 176.117 0.142 0.000 1.111 325 I CA 1.106 62.573 61.300 0.279 0.000 1.382 325 I CB -0.646 37.468 38.000 0.190 0.000 1.060 325 I HN 0.271 nan 8.210 nan 0.000 0.418 326 N N 0.403 119.136 118.700 0.055 0.000 2.135 326 N HA -0.163 4.574 4.740 -0.006 0.000 0.186 326 N C 1.511 176.991 175.510 -0.050 0.000 1.027 326 N CA 1.320 54.335 53.050 -0.058 0.000 0.849 326 N CB -0.408 37.959 38.487 -0.200 0.000 1.002 326 N HN 0.294 nan 8.380 nan 0.000 0.425 327 Y N 0.696 120.985 120.300 -0.018 0.000 2.584 327 Y HA 0.004 4.551 4.550 -0.006 0.000 0.317 327 Y C 1.170 176.895 175.900 -0.291 0.000 1.208 327 Y CA 0.524 58.537 58.100 -0.145 0.000 1.299 327 Y CB -0.506 37.862 38.460 -0.154 0.000 1.047 327 Y HN 0.267 nan 8.280 nan 0.000 0.506 328 H N -2.557 116.494 119.070 -0.033 0.000 3.367 328 H HA 0.459 5.011 4.556 -0.006 0.000 0.257 328 H C 0.891 176.209 175.328 -0.016 0.000 1.201 328 H CA 0.181 56.185 56.048 -0.073 0.000 1.102 328 H CB 0.486 30.139 29.762 -0.181 0.000 1.656 328 H HN 0.158 nan 8.280 nan 0.000 0.662 329 A N 0.000 122.867 122.820 0.078 0.000 2.254 329 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 329 A CA 0.000 52.067 52.037 0.050 0.000 0.836 329 A CB 0.000 19.015 19.000 0.026 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486