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 1tjj_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMSSFSWDNc DEGKDPAVIR SLTLEPDPIV VPGNVTLSVV GSTSVPLSSP DATA SEQUENCE LKVDLVLEKE VAGLWIKIPc TDYIGScTFE HFcDVLDMLI PTGEPcPEPL DATA SEQUENCE RTYGLPcHcP FKEGTYSLPK SEFVVPDLEL PSWLTTGNYR IESVLSSSGK DATA SEQUENCE RLGcIKIAAS LKGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.343 175.328 0.026 0.000 0.993 1 H CA 0.000 56.059 56.048 0.018 0.000 1.023 1 H CB 0.000 nan 29.762 nan 0.000 1.292 2 M N 2.637 122.256 119.600 0.032 0.000 2.249 2 M HA 0.615 5.097 4.480 0.003 0.000 0.351 2 M C -1.044 175.289 176.300 0.055 0.000 1.180 2 M CA -0.303 55.022 55.300 0.042 0.000 1.127 2 M CB 1.319 33.943 32.600 0.041 0.000 1.546 2 M HN 0.415 nan 8.290 nan 0.000 0.461 3 S N 2.261 118.003 115.700 0.070 0.000 2.501 3 S HA 0.698 5.169 4.470 0.003 0.000 0.301 3 S C -1.062 173.600 174.600 0.103 0.000 1.096 3 S CA -0.731 57.526 58.200 0.095 0.000 1.063 3 S CB 1.904 65.176 63.200 0.120 0.000 1.042 3 S HN 0.789 nan 8.310 nan 0.000 0.494 4 S N 1.160 116.922 115.700 0.103 0.000 2.651 4 S HA 0.574 5.046 4.470 0.003 0.000 0.279 4 S C -1.056 173.627 174.600 0.137 0.000 1.148 4 S CA -0.796 57.480 58.200 0.126 0.000 0.837 4 S CB 0.931 64.191 63.200 0.100 0.000 1.138 4 S HN 0.633 nan 8.310 nan 0.000 0.478 5 F N 2.120 122.115 119.950 0.075 0.000 2.471 5 F HA 0.630 5.159 4.527 0.003 0.000 0.353 5 F C 0.377 176.228 175.800 0.086 0.000 1.113 5 F CA 0.750 58.801 58.000 0.085 0.000 1.262 5 F CB 0.478 39.529 39.000 0.086 0.000 1.146 5 F HN 0.498 nan 8.300 nan 0.000 0.578 6 S N 5.525 120.531 115.700 -1.157 0.000 2.636 6 S HA 0.657 5.129 4.470 0.003 0.000 0.266 6 S C -1.902 172.261 174.600 -0.729 0.000 1.147 6 S CA -0.442 57.233 58.200 -0.876 0.000 0.815 6 S CB 0.833 63.793 63.200 -0.399 0.000 1.119 6 S HN 0.990 nan 8.310 nan 0.000 0.470 7 W N 1.663 122.656 121.300 -0.511 0.000 2.989 7 W HA 0.761 5.422 4.660 0.003 0.000 0.344 7 W C -2.146 174.265 176.519 -0.181 0.000 1.233 7 W CA -0.499 56.661 57.345 -0.309 0.000 1.187 7 W CB 0.419 29.750 29.460 -0.215 0.000 1.443 7 W HN 0.755 nan 8.180 nan 0.000 0.573 8 D N 0.334 120.669 120.400 -0.109 0.000 2.694 8 D HA 0.225 4.867 4.640 0.003 0.000 0.260 8 D C -1.283 175.073 176.300 0.094 0.000 1.250 8 D CA -0.441 53.355 54.000 -0.340 0.000 0.763 8 D CB 1.805 42.404 40.800 -0.334 0.000 1.311 8 D HN 0.318 nan 8.370 nan 0.000 0.420 9 N N 0.327 119.067 118.700 0.067 0.000 2.524 9 N HA 0.153 4.895 4.740 0.003 0.000 0.283 9 N C 1.095 176.608 175.510 0.006 0.000 1.142 9 N CA -0.229 52.886 53.050 0.108 0.000 0.984 9 N CB 1.256 39.811 38.487 0.114 0.000 1.155 9 N HN 0.447 nan 8.380 nan 0.000 0.467 10 c N -0.095 118.506 118.600 0.000 0.000 2.429 10 c HA -0.039 4.533 4.570 0.003 0.000 0.277 10 c C 0.551 174.620 174.090 -0.035 0.000 1.262 10 c CA 0.459 56.770 56.329 -0.030 0.000 1.733 10 c CB -0.379 42.112 42.510 -0.030 0.000 2.010 10 c HN 0.581 nan 8.230 nan 0.000 0.483 11 D N 0.837 121.223 120.400 -0.022 0.000 2.440 11 D HA 0.225 4.867 4.640 0.003 0.000 0.252 11 D C -0.664 175.627 176.300 -0.015 0.000 1.180 11 D CA -0.017 53.969 54.000 -0.023 0.000 0.894 11 D CB 0.963 41.752 40.800 -0.018 0.000 1.111 11 D HN 0.247 nan 8.370 nan 0.000 0.544 12 E N 0.431 120.617 120.200 -0.023 0.000 2.558 12 E HA 0.191 4.543 4.350 0.003 0.000 0.255 12 E C 1.263 177.859 176.600 -0.007 0.000 0.968 12 E CA 0.796 57.186 56.400 -0.016 0.000 0.939 12 E CB 0.184 29.866 29.700 -0.031 0.000 0.921 12 E HN 0.707 nan 8.360 nan 0.000 0.477 13 G N 4.516 113.319 108.800 0.004 0.000 2.168 13 G HA2 -0.403 3.559 3.960 0.003 0.000 0.257 13 G HA3 -0.403 3.559 3.960 0.003 0.000 0.257 13 G C 0.889 175.792 174.900 0.005 0.000 0.997 13 G CA 0.863 45.967 45.100 0.007 0.000 0.708 13 G HN 0.596 nan 8.290 nan 0.000 0.520 14 K N -0.398 120.004 120.400 0.004 0.000 2.348 14 K HA 0.118 4.440 4.320 0.003 0.000 0.194 14 K C -0.208 176.394 176.600 0.005 0.000 1.052 14 K CA 0.524 56.812 56.287 0.002 0.000 1.004 14 K CB 0.304 32.802 32.500 -0.004 0.000 0.873 14 K HN 0.359 nan 8.250 nan 0.000 0.523 15 D N 0.587 120.992 120.400 0.009 0.000 2.457 15 D HA 0.141 4.782 4.640 0.003 0.000 0.240 15 D C -1.891 174.419 176.300 0.017 0.000 1.041 15 D CA -1.670 52.336 54.000 0.010 0.000 0.861 15 D CB 1.899 42.702 40.800 0.006 0.000 1.394 15 D HN -0.047 nan 8.370 nan 0.000 0.473 16 P HA 0.029 nan 4.420 nan 0.000 0.225 16 P C -0.092 177.226 177.300 0.030 0.000 1.156 16 P CA 0.432 63.547 63.100 0.026 0.000 0.787 16 P CB 0.593 32.310 31.700 0.028 0.000 0.802 17 A N 0.856 123.689 122.820 0.021 0.000 2.303 17 A HA 0.596 4.918 4.320 0.003 0.000 0.320 17 A C -0.164 177.426 177.584 0.010 0.000 1.192 17 A CA -0.524 51.522 52.037 0.014 0.000 0.821 17 A CB 1.302 20.298 19.000 -0.008 0.000 1.188 17 A HN 0.031 nan 8.150 nan 0.000 0.492 18 V N 0.377 120.302 119.914 0.019 0.000 3.159 18 V HA 0.710 4.832 4.120 0.003 0.000 0.308 18 V C -0.845 175.255 176.094 0.011 0.000 1.190 18 V CA -1.114 61.207 62.300 0.035 0.000 1.037 18 V CB 1.704 33.568 31.823 0.069 0.000 1.060 18 V HN 0.622 nan 8.190 nan 0.000 0.437 19 I N 2.736 123.313 120.570 0.012 0.000 2.385 19 I HA 0.597 4.769 4.170 0.003 0.000 0.294 19 I C 1.036 177.138 176.117 -0.025 0.000 0.988 19 I CA -0.258 60.953 61.300 -0.148 0.000 1.265 19 I CB 1.802 39.539 38.000 -0.438 0.000 1.388 19 I HN 0.785 nan 8.210 nan 0.000 0.480 20 R N 2.819 123.282 120.500 -0.062 0.000 2.195 20 R HA 0.163 4.505 4.340 0.003 0.000 0.197 20 R C 0.170 176.556 176.300 0.144 0.000 0.990 20 R CA 0.448 56.608 56.100 0.101 0.000 1.048 20 R CB 0.219 30.552 30.300 0.055 0.000 0.997 20 R HN 0.778 nan 8.270 nan 0.000 0.502 21 S N -0.365 115.255 115.700 -0.132 0.000 2.547 21 S HA 0.616 5.088 4.470 0.003 0.000 0.270 21 S C -1.330 173.015 174.600 -0.425 0.000 1.150 21 S CA -0.972 57.188 58.200 -0.068 0.000 0.850 21 S CB 2.058 65.294 63.200 0.061 0.000 1.118 21 S HN 0.023 nan 8.310 nan 0.000 0.461 22 L N 1.474 122.455 121.223 -0.403 0.000 2.565 22 L HA 0.811 5.153 4.340 0.003 0.000 0.261 22 L C -0.956 175.932 176.870 0.029 0.000 0.932 22 L CA 0.243 54.846 54.840 -0.395 0.000 0.878 22 L CB 2.114 43.660 42.059 -0.855 0.000 1.333 22 L HN 1.196 nan 8.230 nan 0.000 0.409 23 T N 2.425 116.934 114.554 -0.076 0.000 2.893 23 T HA 0.810 5.162 4.350 0.003 0.000 0.293 23 T C -1.367 173.052 174.700 -0.468 0.000 1.027 23 T CA -0.658 61.333 62.100 -0.183 0.000 0.988 23 T CB 1.739 70.560 68.868 -0.078 0.000 1.043 23 T HN 0.673 nan 8.240 nan 0.000 0.461 24 L N 1.672 122.362 121.223 -0.888 0.000 2.482 24 L HA 0.635 4.977 4.340 0.003 0.000 0.269 24 L C -1.168 175.413 176.870 -0.482 0.000 0.967 24 L CA -0.269 54.147 54.840 -0.707 0.000 0.851 24 L CB 1.759 43.243 42.059 -0.958 0.000 1.242 24 L HN 0.954 nan 8.230 nan 0.000 0.404 25 E N 5.849 125.912 120.200 -0.229 0.000 2.367 25 E HA 0.604 4.955 4.350 0.003 0.000 0.273 25 E C -2.715 173.848 176.600 -0.062 0.000 0.903 25 E CA -1.896 54.433 56.400 -0.118 0.000 0.764 25 E CB 2.243 31.898 29.700 -0.075 0.000 1.252 25 E HN 0.355 nan 8.360 nan 0.000 0.446 26 P HA 0.157 nan 4.420 nan 0.000 0.279 26 P C -0.919 176.380 177.300 -0.001 0.000 1.282 26 P CA -0.166 62.926 63.100 -0.012 0.000 0.788 26 P CB 0.713 32.416 31.700 0.006 0.000 1.139 27 D N -0.025 120.393 120.400 0.030 0.000 2.575 27 D HA 0.338 4.980 4.640 0.003 0.000 0.250 27 D C -2.072 174.272 176.300 0.074 0.000 1.279 27 D CA -1.903 52.140 54.000 0.070 0.000 0.925 27 D CB 0.468 41.332 40.800 0.106 0.000 1.261 27 D HN 0.201 nan 8.370 nan 0.000 0.567 28 P HA 0.325 nan 4.420 nan 0.000 0.272 28 P C 0.002 177.340 177.300 0.063 0.000 1.240 28 P CA -0.418 62.735 63.100 0.089 0.000 0.791 28 P CB 1.079 32.836 31.700 0.094 0.000 0.978 29 I N 0.471 121.079 120.570 0.064 0.000 2.441 29 I HA 0.103 4.275 4.170 0.003 0.000 0.287 29 I C 0.266 176.404 176.117 0.036 0.000 1.049 29 I CA -0.668 60.652 61.300 0.035 0.000 1.381 29 I CB 1.098 39.111 38.000 0.021 0.000 1.409 29 I HN 0.011 nan 8.210 nan 0.000 0.523 30 V N 7.616 127.546 119.914 0.026 0.000 2.439 30 V HA 0.342 4.464 4.120 0.003 0.000 0.282 30 V C 0.023 176.127 176.094 0.017 0.000 1.039 30 V CA -0.537 61.779 62.300 0.026 0.000 0.913 30 V CB 1.700 33.538 31.823 0.025 0.000 0.983 30 V HN 0.398 nan 8.190 nan 0.000 0.460 31 V N 7.194 127.117 119.914 0.015 0.000 2.487 31 V HA 0.472 4.594 4.120 0.003 0.000 0.298 31 V C -2.086 174.014 176.094 0.009 0.000 1.028 31 V CA -1.595 60.708 62.300 0.006 0.000 0.860 31 V CB 2.073 33.892 31.823 -0.007 0.000 0.991 31 V HN 0.744 nan 8.190 nan 0.000 0.427 32 P HA 0.622 nan 4.420 nan 0.000 0.274 32 P C 0.048 177.354 177.300 0.010 0.000 1.256 32 P CA 0.252 63.356 63.100 0.006 0.000 0.795 32 P CB 1.605 33.309 31.700 0.006 0.000 1.038 33 G N -0.033 108.774 108.800 0.011 0.000 2.356 33 G HA2 0.119 4.081 3.960 0.003 0.000 0.288 33 G HA3 0.119 4.081 3.960 0.003 0.000 0.288 33 G C -1.681 173.230 174.900 0.018 0.000 1.302 33 G CA -0.691 44.416 45.100 0.013 0.000 0.887 33 G HN 0.552 nan 8.290 nan 0.000 0.521 34 N N -0.991 117.721 118.700 0.020 0.000 2.471 34 N HA 0.780 5.522 4.740 0.003 0.000 0.288 34 N C -0.266 175.264 175.510 0.033 0.000 1.220 34 N CA -0.090 52.980 53.050 0.033 0.000 0.893 34 N CB 2.026 40.527 38.487 0.024 0.000 1.256 34 N HN 1.294 nan 8.380 nan 0.000 0.534 35 V N -2.647 117.303 119.914 0.061 0.000 2.876 35 V HA 0.699 4.821 4.120 0.003 0.000 0.312 35 V C -0.314 175.832 176.094 0.088 0.000 1.085 35 V CA -0.653 61.673 62.300 0.044 0.000 0.945 35 V CB 1.627 33.458 31.823 0.014 0.000 1.017 35 V HN 0.543 nan 8.190 nan 0.000 0.428 36 T N 5.202 119.777 114.554 0.034 0.000 2.771 36 T HA 0.712 5.064 4.350 0.003 0.000 0.281 36 T C -0.642 174.067 174.700 0.015 0.000 0.982 36 T CA -0.191 61.936 62.100 0.046 0.000 0.978 36 T CB 1.085 69.952 68.868 -0.001 0.000 0.930 36 T HN 0.880 nan 8.240 nan 0.000 0.447 37 L N 3.246 124.524 121.223 0.092 0.000 2.408 37 L HA 0.803 5.145 4.340 0.003 0.000 0.268 37 L C -0.547 176.330 176.870 0.012 0.000 0.986 37 L CA -0.430 54.411 54.840 0.002 0.000 0.820 37 L CB 1.830 43.864 42.059 -0.041 0.000 1.303 37 L HN 0.769 nan 8.230 nan 0.000 0.411 38 S N 3.568 119.227 115.700 -0.068 0.000 2.570 38 S HA 0.883 5.355 4.470 0.003 0.000 0.286 38 S C -1.208 173.322 174.600 -0.117 0.000 1.099 38 S CA -0.693 57.460 58.200 -0.078 0.000 0.913 38 S CB 2.148 65.302 63.200 -0.077 0.000 1.085 38 S HN 0.736 nan 8.310 nan 0.000 0.480 39 V N 1.417 121.257 119.914 -0.123 0.000 3.000 39 V HA 0.708 4.830 4.120 0.003 0.000 0.300 39 V C -1.898 174.118 176.094 -0.131 0.000 1.251 39 V CA -0.433 61.768 62.300 -0.166 0.000 0.972 39 V CB 2.001 33.710 31.823 -0.189 0.000 1.065 39 V HN 1.040 nan 8.190 nan 0.000 0.431 40 V N 5.121 124.948 119.914 -0.145 0.000 2.577 40 V HA 0.953 5.075 4.120 0.003 0.000 0.303 40 V C 0.422 176.465 176.094 -0.086 0.000 1.042 40 V CA 0.323 62.576 62.300 -0.078 0.000 0.872 40 V CB 1.588 33.382 31.823 -0.050 0.000 0.998 40 V HN 1.212 nan 8.190 nan 0.000 0.423 41 G N 2.454 111.245 108.800 -0.016 0.000 2.574 41 G HA2 0.825 4.787 3.960 0.003 0.000 0.299 41 G HA3 0.825 4.787 3.960 0.003 0.000 0.299 41 G C -0.844 174.112 174.900 0.092 0.000 1.298 41 G CA -0.312 44.783 45.100 -0.008 0.000 0.952 41 G HN 0.986 nan 8.290 nan 0.000 0.477 42 S N -1.223 114.524 115.700 0.078 0.000 2.564 42 S HA 0.840 5.312 4.470 0.003 0.000 0.274 42 S C -0.958 173.701 174.600 0.098 0.000 1.124 42 S CA -0.678 57.589 58.200 0.112 0.000 0.869 42 S CB 2.245 65.482 63.200 0.061 0.000 1.105 42 S HN 1.130 nan 8.310 nan 0.000 0.472 43 T N 0.156 114.785 114.554 0.125 0.000 2.993 43 T HA 0.533 4.885 4.350 0.003 0.000 0.312 43 T C 0.648 175.402 174.700 0.090 0.000 1.115 43 T CA 0.035 62.194 62.100 0.098 0.000 1.027 43 T CB 1.445 70.378 68.868 0.109 0.000 1.116 43 T HN 1.160 nan 8.240 nan 0.000 0.464 44 S N 2.583 118.321 115.700 0.064 0.000 2.548 44 S HA 0.305 4.777 4.470 0.003 0.000 0.215 44 S C 0.689 175.324 174.600 0.058 0.000 0.976 44 S CA 0.350 58.582 58.200 0.054 0.000 0.908 44 S CB -0.502 62.721 63.200 0.039 0.000 0.781 44 S HN 1.036 nan 8.310 nan 0.000 0.519 45 V N -2.673 117.282 119.914 0.068 0.000 2.914 45 V HA 0.734 4.856 4.120 0.003 0.000 0.314 45 V C -3.416 172.735 176.094 0.094 0.000 1.084 45 V CA -3.159 59.182 62.300 0.069 0.000 0.963 45 V CB 1.387 33.242 31.823 0.054 0.000 1.025 45 V HN -0.134 nan 8.190 nan 0.000 0.432 46 P HA 0.357 nan 4.420 nan 0.000 0.268 46 P C -0.823 176.553 177.300 0.126 0.000 1.204 46 P CA 0.109 63.279 63.100 0.117 0.000 0.768 46 P CB 0.322 32.075 31.700 0.088 0.000 0.842 47 L N 2.868 124.200 121.223 0.181 0.000 2.283 47 L HA 0.457 4.799 4.340 0.003 0.000 0.281 47 L C 0.481 177.481 176.870 0.217 0.000 1.033 47 L CA -0.144 54.816 54.840 0.200 0.000 0.848 47 L CB 0.641 42.844 42.059 0.240 0.000 1.226 47 L HN 0.456 nan 8.230 nan 0.000 0.429 48 S N 0.499 116.286 115.700 0.146 0.000 2.661 48 S HA 0.596 5.068 4.470 0.003 0.000 0.285 48 S C -0.219 174.449 174.600 0.112 0.000 1.138 48 S CA -0.827 57.441 58.200 0.113 0.000 0.855 48 S CB 1.727 64.969 63.200 0.070 0.000 1.136 48 S HN 0.503 nan 8.310 nan 0.000 0.484 49 S N 1.498 117.261 115.700 0.105 0.000 2.558 49 S HA 0.343 4.815 4.470 0.003 0.000 0.288 49 S C -2.228 172.435 174.600 0.105 0.000 1.318 49 S CA -0.569 57.706 58.200 0.124 0.000 1.056 49 S CB -0.734 62.543 63.200 0.128 0.000 0.853 49 S HN 0.770 nan 8.310 nan 0.000 0.505 50 P HA 0.354 nan 4.420 nan 0.000 0.287 50 P C -1.166 176.172 177.300 0.063 0.000 1.281 50 P CA -0.534 62.636 63.100 0.116 0.000 0.781 50 P CB 0.678 32.425 31.700 0.079 0.000 0.903 51 L N 3.740 125.023 121.223 0.100 0.000 2.276 51 L HA 0.374 4.716 4.340 0.003 0.000 0.286 51 L C 0.582 177.512 176.870 0.100 0.000 1.024 51 L CA -0.646 54.264 54.840 0.117 0.000 0.826 51 L CB 1.263 43.452 42.059 0.218 0.000 1.211 51 L HN 0.402 nan 8.230 nan 0.000 0.422 52 K N 3.682 124.099 120.400 0.029 0.000 2.159 52 K HA 0.548 4.870 4.320 0.003 0.000 0.266 52 K C -1.410 175.193 176.600 0.006 0.000 0.975 52 K CA -0.541 55.757 56.287 0.018 0.000 0.865 52 K CB 1.864 34.341 32.500 -0.039 0.000 1.087 52 K HN 0.317 nan 8.250 nan 0.000 0.446 53 V N 4.344 124.279 119.914 0.036 0.000 2.409 53 V HA 0.235 4.357 4.120 0.003 0.000 0.291 53 V C -0.850 175.215 176.094 -0.048 0.000 1.020 53 V CA -0.779 61.492 62.300 -0.049 0.000 0.848 53 V CB 1.626 33.364 31.823 -0.143 0.000 0.990 53 V HN 0.826 nan 8.190 nan 0.000 0.430 54 D N 5.519 125.870 120.400 -0.082 0.000 2.425 54 D HA 0.538 5.179 4.640 0.003 0.000 0.240 54 D C -0.700 175.542 176.300 -0.097 0.000 1.080 54 D CA -0.143 53.795 54.000 -0.105 0.000 0.836 54 D CB 2.350 43.102 40.800 -0.081 0.000 1.125 54 D HN 0.317 nan 8.370 nan 0.000 0.525 55 L N 1.451 122.605 121.223 -0.116 0.000 2.334 55 L HA 0.589 4.931 4.340 0.003 0.000 0.273 55 L C -0.278 176.553 176.870 -0.065 0.000 1.013 55 L CA -1.089 53.706 54.840 -0.076 0.000 0.816 55 L CB 2.285 44.312 42.059 -0.053 0.000 1.278 55 L HN -0.037 nan 8.230 nan 0.000 0.431 56 V N 3.659 123.550 119.914 -0.039 0.000 2.409 56 V HA 0.366 4.488 4.120 0.003 0.000 0.290 56 V C -0.635 175.463 176.094 0.006 0.000 1.017 56 V CA -0.419 61.869 62.300 -0.021 0.000 0.841 56 V CB 1.969 33.777 31.823 -0.025 0.000 1.003 56 V HN 0.432 nan 8.190 nan 0.000 0.426 57 L N 5.416 126.660 121.223 0.035 0.000 2.307 57 L HA 0.730 5.072 4.340 0.003 0.000 0.284 57 L C -0.245 176.706 176.870 0.136 0.000 1.023 57 L CA 0.425 55.318 54.840 0.087 0.000 0.810 57 L CB 1.545 43.658 42.059 0.090 0.000 1.231 57 L HN 0.709 nan 8.230 nan 0.000 0.423 58 E N 3.693 124.017 120.200 0.205 0.000 2.343 58 E HA 0.487 4.839 4.350 0.003 0.000 0.270 58 E C -1.534 175.286 176.600 0.367 0.000 0.895 58 E CA -1.037 55.527 56.400 0.273 0.000 0.767 58 E CB 2.572 32.465 29.700 0.323 0.000 1.248 58 E HN 0.438 nan 8.360 nan 0.000 0.440 59 K N 1.397 121.915 120.400 0.197 0.000 2.318 59 K HA 0.233 4.555 4.320 0.003 0.000 0.249 59 K C -1.051 175.386 176.600 -0.272 0.000 0.942 59 K CA -0.593 55.607 56.287 -0.145 0.000 0.808 59 K CB 1.829 34.126 32.500 -0.339 0.000 1.189 59 K HN 0.498 nan 8.250 nan 0.000 0.428 60 E N 2.735 122.538 120.200 -0.662 0.000 2.290 60 E HA 0.205 4.557 4.350 0.003 0.000 0.277 60 E C -1.376 174.902 176.600 -0.536 0.000 1.035 60 E CA -0.510 55.268 56.400 -1.037 0.000 0.873 60 E CB 0.927 29.865 29.700 -1.270 0.000 1.029 60 E HN 0.252 nan 8.360 nan 0.000 0.419 61 V N 3.654 123.313 119.914 -0.425 0.000 2.569 61 V HA 0.430 4.552 4.120 0.003 0.000 0.301 61 V C 0.123 176.093 176.094 -0.207 0.000 1.044 61 V CA -0.196 61.964 62.300 -0.233 0.000 0.874 61 V CB 1.305 33.045 31.823 -0.139 0.000 1.002 61 V HN 0.926 nan 8.190 nan 0.000 0.424 62 A N 3.708 126.434 122.820 -0.156 0.000 2.745 62 A HA 0.035 4.357 4.320 0.003 0.000 0.296 62 A C 1.786 179.277 177.584 -0.155 0.000 1.500 62 A CA 1.420 53.383 52.037 -0.123 0.000 0.766 62 A CB -1.536 17.413 19.000 -0.085 0.000 1.030 62 A HN 2.758 nan 8.150 nan 0.000 0.489 63 G N -3.048 105.618 108.800 -0.224 0.000 2.175 63 G HA2 -0.234 3.727 3.960 0.003 0.000 0.265 63 G HA3 -0.234 3.727 3.960 0.003 0.000 0.265 63 G C 0.114 174.834 174.900 -0.301 0.000 0.979 63 G CA 0.944 45.898 45.100 -0.242 0.000 0.663 63 G HN 1.529 nan 8.290 nan 0.000 0.533 64 L N -1.978 119.034 121.223 -0.352 0.000 2.303 64 L HA 0.738 5.080 4.340 0.003 0.000 0.266 64 L C -0.228 176.351 176.870 -0.485 0.000 1.011 64 L CA -1.428 53.240 54.840 -0.286 0.000 0.818 64 L CB 1.326 43.316 42.059 -0.115 0.000 1.326 64 L HN 0.094 nan 8.230 nan 0.000 0.435 65 W N 2.595 123.879 121.300 -0.028 0.000 2.308 65 W HA 0.463 5.125 4.660 0.004 0.000 0.311 65 W C -0.545 175.959 176.519 -0.024 0.000 1.088 65 W CA -0.378 56.948 57.345 -0.032 0.000 1.309 65 W CB 0.850 30.295 29.460 -0.026 0.000 1.229 65 W HN 0.002 nan 8.180 nan 0.000 0.427 66 I N 3.752 124.383 120.570 0.100 0.000 2.336 66 I HA 0.186 4.358 4.170 0.003 0.000 0.292 66 I C 0.353 176.530 176.117 0.101 0.000 0.991 66 I CA -1.763 59.578 61.300 0.070 0.000 1.227 66 I CB 1.136 39.139 38.000 0.006 0.000 1.366 66 I HN 0.360 nan 8.210 nan 0.000 0.466 67 K N 6.444 126.895 120.400 0.085 0.000 2.368 67 K HA 0.351 4.673 4.320 0.003 0.000 0.282 67 K C -0.598 176.040 176.600 0.062 0.000 1.035 67 K CA -0.233 56.100 56.287 0.076 0.000 0.973 67 K CB 0.552 33.083 32.500 0.051 0.000 0.957 67 K HN 0.487 nan 8.250 nan 0.000 0.474 68 I N 8.272 128.887 120.570 0.074 0.000 2.315 68 I HA 0.217 4.389 4.170 0.003 0.000 0.291 68 I C -1.740 174.399 176.117 0.036 0.000 1.006 68 I CA -2.431 58.907 61.300 0.064 0.000 1.265 68 I CB 1.297 39.356 38.000 0.100 0.000 1.387 68 I HN 0.589 nan 8.210 nan 0.000 0.475 69 P HA -0.050 nan 4.420 nan 0.000 0.272 69 P C -0.470 176.827 177.300 -0.006 0.000 1.230 69 P CA -0.443 62.658 63.100 0.001 0.000 0.788 69 P CB 0.945 32.646 31.700 0.001 0.000 0.949 70 c N 2.412 120.993 118.600 -0.032 0.000 2.499 70 c HA 0.437 5.009 4.570 0.003 0.000 0.386 70 c C -0.061 174.012 174.090 -0.028 0.000 1.293 70 c CA 0.599 56.901 56.329 -0.044 0.000 1.884 70 c CB -1.584 40.859 42.510 -0.111 0.000 2.509 70 c HN 0.577 nan 8.230 nan 0.000 0.566 71 T N 4.824 119.378 114.554 0.001 0.000 3.011 71 T HA 0.279 4.631 4.350 0.003 0.000 0.303 71 T C -0.543 174.187 174.700 0.049 0.000 0.997 71 T CA -0.105 62.002 62.100 0.012 0.000 1.007 71 T CB 1.063 69.944 68.868 0.021 0.000 1.017 71 T HN 0.838 nan 8.240 nan 0.000 0.443 72 D N 2.041 122.463 120.400 0.038 0.000 2.803 72 D HA -0.259 4.383 4.640 0.003 0.000 0.233 72 D C 0.081 176.566 176.300 0.308 0.000 1.182 72 D CA 1.218 55.295 54.000 0.129 0.000 0.726 72 D CB -1.260 39.633 40.800 0.155 0.000 0.987 72 D HN 0.874 nan 8.370 nan 0.000 0.412 73 Y N -3.116 117.285 120.300 0.168 0.000 4.897 73 Y HA -0.329 4.222 4.550 0.003 0.000 0.263 73 Y C 0.859 176.888 175.900 0.216 0.000 0.945 73 Y CA 1.044 59.313 58.100 0.282 0.000 1.858 73 Y CB -1.088 37.496 38.460 0.207 0.000 1.296 73 Y HN 0.326 nan 8.280 nan 0.000 0.490 74 I N 0.241 120.948 120.570 0.228 0.000 2.412 74 I HA 0.634 4.806 4.170 0.003 0.000 0.296 74 I C 0.988 177.151 176.117 0.076 0.000 0.987 74 I CA 0.497 61.881 61.300 0.139 0.000 1.180 74 I CB 0.985 39.042 38.000 0.095 0.000 1.340 74 I HN 0.358 nan 8.210 nan 0.000 0.455 75 G N 4.717 113.553 108.800 0.060 0.000 2.428 75 G HA2 -0.162 3.800 3.960 0.003 0.000 0.202 75 G HA3 -0.162 3.800 3.960 0.003 0.000 0.202 75 G C -0.395 174.507 174.900 0.004 0.000 1.247 75 G CA -0.594 44.527 45.100 0.035 0.000 1.020 75 G HN 0.460 nan 8.290 nan 0.000 0.529 76 S N 0.612 116.301 115.700 -0.018 0.000 4.069 76 S HA 0.374 4.846 4.470 0.003 0.000 0.192 76 S C 0.597 175.120 174.600 -0.129 0.000 1.441 76 S CA 0.151 58.319 58.200 -0.053 0.000 0.994 76 S CB -1.011 62.170 63.200 -0.031 0.000 1.456 76 S HN 0.781 nan 8.310 nan 0.000 0.458 77 c N 1.902 120.379 118.600 -0.205 0.000 2.539 77 c HA 0.467 5.039 4.570 0.003 0.000 0.392 77 c C 1.171 174.917 174.090 -0.573 0.000 1.269 77 c CA -0.647 55.419 56.329 -0.439 0.000 2.250 77 c CB 0.294 42.409 42.510 -0.659 0.000 2.584 77 c HN 0.423 nan 8.230 nan 0.000 0.589 78 T N 2.914 117.121 114.554 -0.577 0.000 2.786 78 T HA 0.464 4.816 4.350 0.003 0.000 0.283 78 T C -0.822 173.577 174.700 -0.502 0.000 0.992 78 T CA -0.015 61.826 62.100 -0.431 0.000 0.954 78 T CB 0.163 68.905 68.868 -0.209 0.000 0.934 78 T HN 0.350 nan 8.240 nan 0.000 0.440 79 F N 2.433 122.409 119.950 0.043 0.000 2.308 79 F HA 0.360 4.889 4.527 0.003 0.000 0.370 79 F C 1.527 177.373 175.800 0.077 0.000 1.100 79 F CA -1.258 56.810 58.000 0.114 0.000 1.108 79 F CB 0.800 39.975 39.000 0.292 0.000 1.293 79 F HN 0.633 nan 8.300 nan 0.000 0.478 80 E N 1.251 121.549 120.200 0.163 0.000 2.118 80 E HA -0.150 4.202 4.350 0.003 0.000 0.195 80 E C 0.161 176.631 176.600 -0.215 0.000 0.992 80 E CA 1.147 57.539 56.400 -0.014 0.000 0.804 80 E CB 0.026 29.744 29.700 0.031 0.000 0.741 80 E HN 0.488 nan 8.360 nan 0.000 0.458 81 H N -0.896 118.295 119.070 0.201 0.000 2.423 81 H HA 0.059 4.617 4.556 0.003 0.000 0.237 81 H C -0.055 175.398 175.328 0.209 0.000 1.391 81 H CA -0.337 55.816 56.048 0.174 0.000 1.453 81 H CB 0.212 30.038 29.762 0.107 0.000 1.484 81 H HN 0.108 nan 8.280 nan 0.000 0.505 82 F N 1.066 121.109 119.950 0.155 0.000 2.202 82 F HA -0.224 4.305 4.527 0.003 0.000 0.301 82 F C 1.913 177.780 175.800 0.112 0.000 1.082 82 F CA 1.106 59.178 58.000 0.121 0.000 1.313 82 F CB -0.079 38.985 39.000 0.107 0.000 1.024 82 F HN 0.385 nan 8.300 nan 0.000 0.495 83 c N -0.203 118.487 118.600 0.150 0.000 2.425 83 c HA -0.187 4.385 4.570 0.003 0.000 0.277 83 c C 2.527 176.612 174.090 -0.009 0.000 1.280 83 c CA 1.483 57.851 56.329 0.066 0.000 1.744 83 c CB -1.222 41.361 42.510 0.122 0.000 1.989 83 c HN 0.534 nan 8.230 nan 0.000 0.491 84 D N 0.400 120.826 120.400 0.043 0.000 2.183 84 D HA -0.092 4.550 4.640 0.003 0.000 0.203 84 D C 2.010 178.283 176.300 -0.044 0.000 0.969 84 D CA 0.760 54.769 54.000 0.015 0.000 0.842 84 D CB 0.058 40.888 40.800 0.050 0.000 0.957 84 D HN 0.207 nan 8.370 nan 0.000 0.484 85 V N 0.494 120.341 119.914 -0.111 0.000 2.343 85 V HA -0.228 3.894 4.120 0.003 0.000 0.247 85 V C 2.548 178.467 176.094 -0.293 0.000 1.051 85 V CA 1.262 63.439 62.300 -0.204 0.000 1.036 85 V CB -0.460 31.138 31.823 -0.375 0.000 0.654 85 V HN 0.329 nan 8.190 nan 0.000 0.451 86 L N -0.343 120.634 121.223 -0.409 0.000 2.083 86 L HA -0.176 4.166 4.340 0.003 0.000 0.209 86 L C 2.327 179.176 176.870 -0.036 0.000 1.083 86 L CA 1.477 56.145 54.840 -0.287 0.000 0.752 86 L CB -0.760 41.138 42.059 -0.268 0.000 0.899 86 L HN 0.328 nan 8.230 nan 0.000 0.433 87 D N -0.290 120.122 120.400 0.020 0.000 2.178 87 D HA -0.154 4.488 4.640 0.003 0.000 0.201 87 D C 2.328 178.632 176.300 0.007 0.000 0.980 87 D CA 1.225 55.253 54.000 0.047 0.000 0.842 87 D CB 0.010 40.796 40.800 -0.023 0.000 0.948 87 D HN 0.327 nan 8.370 nan 0.000 0.472 88 M N -0.281 119.305 119.600 -0.025 0.000 2.193 88 M HA -0.010 4.472 4.480 0.003 0.000 0.265 88 M C 2.256 178.533 176.300 -0.038 0.000 1.071 88 M CA 0.788 56.074 55.300 -0.025 0.000 1.140 88 M CB -0.167 32.425 32.600 -0.013 0.000 1.369 88 M HN -0.011 nan 8.290 nan 0.000 0.423 89 L N -0.096 121.082 121.223 -0.075 0.000 2.141 89 L HA -0.023 4.319 4.340 0.003 0.000 0.209 89 L C 0.831 177.672 176.870 -0.049 0.000 1.094 89 L CA 0.752 55.533 54.840 -0.098 0.000 0.763 89 L CB -0.174 41.784 42.059 -0.168 0.000 0.908 89 L HN 0.242 nan 8.230 nan 0.000 0.437 90 I N 0.340 120.914 120.570 0.006 0.000 2.555 90 I HA 0.256 4.428 4.170 0.003 0.000 0.275 90 I C -2.339 173.863 176.117 0.140 0.000 1.082 90 I CA -1.964 59.381 61.300 0.075 0.000 1.167 90 I CB 1.146 39.180 38.000 0.056 0.000 1.312 90 I HN -0.272 nan 8.210 nan 0.000 0.493 91 P HA -0.070 nan 4.420 nan 0.000 0.257 91 P C -0.168 177.113 177.300 -0.031 0.000 1.162 91 P CA 0.497 63.597 63.100 0.000 0.000 0.762 91 P CB 0.183 31.877 31.700 -0.009 0.000 0.753 92 T N 3.484 117.956 114.554 -0.136 0.000 2.793 92 T HA 0.342 4.694 4.350 0.003 0.000 0.289 92 T C 1.406 176.023 174.700 -0.137 0.000 0.956 92 T CA 1.221 63.158 62.100 -0.271 0.000 1.177 92 T CB -0.033 68.638 68.868 -0.329 0.000 0.897 92 T HN 0.746 nan 8.240 nan 0.000 0.533 93 G N 3.522 112.262 108.800 -0.100 0.000 3.514 93 G HA2 -0.090 3.872 3.960 0.003 0.000 0.197 93 G HA3 -0.090 3.872 3.960 0.003 0.000 0.197 93 G C -0.050 174.837 174.900 -0.021 0.000 1.098 93 G CA -0.200 44.867 45.100 -0.055 0.000 0.884 93 G HN 0.755 nan 8.290 nan 0.000 0.433 94 E N 1.648 121.848 120.200 -0.001 0.000 2.283 94 E HA 0.639 4.991 4.350 0.003 0.000 0.267 94 E C -2.705 173.922 176.600 0.045 0.000 1.045 94 E CA -1.897 54.512 56.400 0.016 0.000 0.884 94 E CB 1.175 30.883 29.700 0.014 0.000 1.106 94 E HN 0.145 nan 8.360 nan 0.000 0.408 95 P HA 0.016 nan 4.420 nan 0.000 0.269 95 P C -0.613 176.714 177.300 0.046 0.000 1.215 95 P CA -0.444 62.680 63.100 0.040 0.000 0.780 95 P CB 0.447 32.158 31.700 0.017 0.000 0.898 96 c N 3.581 122.207 118.600 0.044 0.000 2.689 96 c HA 0.208 4.780 4.570 0.003 0.000 0.409 96 c C -1.475 172.623 174.090 0.015 0.000 1.293 96 c CA -0.544 55.795 56.329 0.018 0.000 2.136 96 c CB -0.807 41.713 42.510 0.018 0.000 2.719 96 c HN 0.555 nan 8.230 nan 0.000 0.644 97 P HA 0.141 nan 4.420 nan 0.000 0.274 97 P C -0.463 176.851 177.300 0.023 0.000 1.237 97 P CA -0.017 63.091 63.100 0.013 0.000 0.793 97 P CB 0.488 32.197 31.700 0.016 0.000 0.977 98 E N 2.108 122.309 120.200 0.002 0.000 2.404 98 E HA 0.069 4.421 4.350 0.003 0.000 0.261 98 E C -1.296 175.299 176.600 -0.009 0.000 1.074 98 E CA -1.299 55.091 56.400 -0.016 0.000 0.917 98 E CB 0.113 29.780 29.700 -0.055 0.000 0.965 98 E HN 0.423 nan 8.360 nan 0.000 0.433 99 P HA 0.033 nan 4.420 nan 0.000 0.255 99 P C 1.047 178.441 177.300 0.157 0.000 1.248 99 P CA 0.100 63.225 63.100 0.041 0.000 0.807 99 P CB 0.416 32.143 31.700 0.046 0.000 1.150 100 L N 0.767 122.080 121.223 0.150 0.000 2.042 100 L HA -0.118 4.224 4.340 0.003 0.000 0.210 100 L C 2.932 179.871 176.870 0.115 0.000 1.076 100 L CA 1.809 56.747 54.840 0.163 0.000 0.749 100 L CB -1.471 40.658 42.059 0.118 0.000 0.893 100 L HN -0.033 nan 8.230 nan 0.000 0.432 101 R N -0.883 119.646 120.500 0.049 0.000 2.083 101 R HA -0.190 4.152 4.340 0.003 0.000 0.237 101 R C 2.165 178.436 176.300 -0.047 0.000 1.137 101 R CA 2.110 58.215 56.100 0.009 0.000 0.951 101 R CB -0.400 29.893 30.300 -0.011 0.000 0.851 101 R HN 0.327 nan 8.270 nan 0.000 0.434 102 T N -0.217 114.258 114.554 -0.133 0.000 2.759 102 T HA -0.170 4.182 4.350 0.003 0.000 0.269 102 T C 0.757 175.182 174.700 -0.458 0.000 1.042 102 T CA 1.428 63.326 62.100 -0.337 0.000 1.140 102 T CB -0.216 68.334 68.868 -0.530 0.000 0.864 102 T HN 0.347 nan 8.240 nan 0.000 0.455 103 Y N 0.334 120.645 120.300 0.020 0.000 2.493 103 Y HA 0.414 4.966 4.550 0.003 0.000 0.275 103 Y C 1.703 177.631 175.900 0.045 0.000 1.183 103 Y CA -0.616 57.501 58.100 0.030 0.000 1.258 103 Y CB -0.274 38.207 38.460 0.036 0.000 1.108 103 Y HN 0.265 nan 8.280 nan 0.000 0.521 104 G N 0.997 109.860 108.800 0.106 0.000 2.249 104 G HA2 -0.303 3.659 3.960 0.003 0.000 0.273 104 G HA3 -0.303 3.659 3.960 0.003 0.000 0.273 104 G C -0.133 174.863 174.900 0.160 0.000 1.036 104 G CA 0.033 45.196 45.100 0.106 0.000 0.824 104 G HN 0.318 nan 8.290 nan 0.000 0.504 105 L N 1.400 122.737 121.223 0.190 0.000 2.312 105 L HA 0.478 4.820 4.340 0.003 0.000 0.281 105 L C -0.974 176.012 176.870 0.194 0.000 1.070 105 L CA -2.122 52.858 54.840 0.233 0.000 0.805 105 L CB 1.194 43.384 42.059 0.219 0.000 1.174 105 L HN 0.037 nan 8.230 nan 0.000 0.434 106 P HA 0.114 nan 4.420 nan 0.000 0.276 106 P C -0.332 177.083 177.300 0.192 0.000 1.261 106 P CA -0.511 62.704 63.100 0.191 0.000 0.800 106 P CB 1.354 33.182 31.700 0.214 0.000 1.066 107 c N -2.599 116.028 118.600 0.044 0.000 3.489 107 c HA 0.490 5.062 4.570 0.003 0.000 0.264 107 c C -0.076 173.770 174.090 -0.406 0.000 2.026 107 c CA -0.501 55.777 56.329 -0.084 0.000 1.705 107 c CB -1.511 40.863 42.510 -0.227 0.000 3.389 107 c HN 0.509 nan 8.230 nan 0.000 0.459 108 H N -0.645 118.356 119.070 -0.114 0.000 2.961 108 H HA 0.446 5.004 4.556 0.003 0.000 0.371 108 H C -0.564 174.283 175.328 -0.802 0.000 1.190 108 H CA -0.324 55.557 56.048 -0.280 0.000 1.138 108 H CB 1.487 31.137 29.762 -0.187 0.000 1.816 108 H HN 0.255 nan 8.280 nan 0.000 0.551 109 c N 3.429 121.757 118.600 -0.454 0.000 2.656 109 c HA 0.240 4.812 4.570 0.003 0.000 0.391 109 c C -1.424 172.477 174.090 -0.315 0.000 1.300 109 c CA -0.647 55.358 56.329 -0.539 0.000 2.302 109 c CB -0.131 42.316 42.510 -0.105 0.000 2.655 109 c HN 0.548 nan 8.230 nan 0.000 0.656 110 P HA 0.345 nan 4.420 nan 0.000 0.288 110 P C -1.383 175.737 177.300 -0.300 0.000 1.267 110 P CA -0.209 62.774 63.100 -0.195 0.000 0.815 110 P CB 0.497 32.169 31.700 -0.046 0.000 0.989 111 F N 2.215 122.196 119.950 0.053 0.000 2.371 111 F HA 0.246 4.775 4.527 0.003 0.000 0.363 111 F C 1.626 177.500 175.800 0.124 0.000 1.122 111 F CA -0.595 57.436 58.000 0.052 0.000 1.129 111 F CB 0.962 39.917 39.000 -0.076 0.000 1.173 111 F HN 0.203 nan 8.300 nan 0.000 0.489 112 K N 3.067 123.649 120.400 0.302 0.000 2.180 112 K HA 0.188 4.509 4.320 0.003 0.000 0.251 112 K C 0.033 176.802 176.600 0.281 0.000 1.014 112 K CA -0.871 55.555 56.287 0.232 0.000 0.913 112 K CB 0.658 33.251 32.500 0.155 0.000 1.008 112 K HN 0.525 nan 8.250 nan 0.000 0.490 113 E N 0.446 120.750 120.200 0.173 0.000 2.437 113 E HA 0.267 4.619 4.350 0.003 0.000 0.263 113 E C 0.476 177.133 176.600 0.095 0.000 1.030 113 E CA 0.110 56.597 56.400 0.145 0.000 0.934 113 E CB 0.396 30.147 29.700 0.086 0.000 0.943 113 E HN 0.910 nan 8.360 nan 0.000 0.444 114 G N 0.942 109.782 108.800 0.066 0.000 2.357 114 G HA2 0.130 4.092 3.960 0.003 0.000 0.289 114 G HA3 0.130 4.092 3.960 0.003 0.000 0.289 114 G C -1.215 173.612 174.900 -0.122 0.000 1.302 114 G CA -0.445 44.601 45.100 -0.090 0.000 0.936 114 G HN 0.591 nan 8.290 nan 0.000 0.513 115 T N 0.409 114.800 114.554 -0.272 0.000 2.829 115 T HA 0.680 5.032 4.350 0.003 0.000 0.280 115 T C -1.443 173.045 174.700 -0.354 0.000 0.999 115 T CA -0.040 61.962 62.100 -0.163 0.000 0.983 115 T CB 1.164 69.985 68.868 -0.078 0.000 0.968 115 T HN 0.430 nan 8.240 nan 0.000 0.446 116 Y N 0.936 121.231 120.300 -0.007 0.000 2.350 116 Y HA 0.523 5.075 4.550 0.003 0.000 0.338 116 Y C 0.326 176.205 175.900 -0.036 0.000 0.961 116 Y CA -0.854 57.242 58.100 -0.007 0.000 1.100 116 Y CB 1.874 40.328 38.460 -0.010 0.000 1.179 116 Y HN 0.504 nan 8.280 nan 0.000 0.454 117 S N 4.119 119.869 115.700 0.083 0.000 2.519 117 S HA 0.555 5.027 4.470 0.003 0.000 0.309 117 S C -1.484 173.073 174.600 -0.072 0.000 1.100 117 S CA -0.619 57.576 58.200 -0.007 0.000 1.059 117 S CB 1.410 64.588 63.200 -0.037 0.000 1.008 117 S HN 0.532 nan 8.310 nan 0.000 0.478 118 L N 5.225 126.373 121.223 -0.125 0.000 2.316 118 L HA 0.622 4.963 4.340 0.003 0.000 0.280 118 L C -2.895 173.792 176.870 -0.305 0.000 1.006 118 L CA -1.794 52.901 54.840 -0.243 0.000 0.836 118 L CB 1.046 43.054 42.059 -0.086 0.000 1.221 118 L HN 0.302 nan 8.230 nan 0.000 0.418 119 P HA 0.111 nan 4.420 nan 0.000 0.272 119 P C -1.049 176.128 177.300 -0.207 0.000 1.240 119 P CA -0.335 62.559 63.100 -0.344 0.000 0.791 119 P CB 0.392 31.839 31.700 -0.422 0.000 0.978 120 K N 1.072 121.410 120.400 -0.104 0.000 2.504 120 K HA 0.146 4.468 4.320 0.003 0.000 0.278 120 K C -0.136 176.447 176.600 -0.028 0.000 1.025 120 K CA 0.922 57.182 56.287 -0.046 0.000 1.093 120 K CB -0.309 32.172 32.500 -0.031 0.000 0.873 120 K HN 0.410 nan 8.250 nan 0.000 0.483 121 S N 2.220 117.924 115.700 0.008 0.000 2.546 121 S HA 0.228 4.700 4.470 0.003 0.000 0.274 121 S C -1.101 173.439 174.600 -0.100 0.000 1.121 121 S CA -1.117 57.048 58.200 -0.058 0.000 0.887 121 S CB 1.908 65.054 63.200 -0.091 0.000 1.094 121 S HN 0.391 nan 8.310 nan 0.000 0.474 122 E N 1.205 121.267 120.200 -0.230 0.000 2.301 122 E HA 0.539 4.891 4.350 0.003 0.000 0.275 122 E C -1.223 175.119 176.600 -0.429 0.000 1.030 122 E CA -0.015 56.277 56.400 -0.179 0.000 0.852 122 E CB 0.679 30.308 29.700 -0.118 0.000 1.060 122 E HN 0.446 nan 8.360 nan 0.000 0.401 123 F N -0.039 119.895 119.950 -0.026 0.000 2.591 123 F HA 0.223 4.752 4.527 0.003 0.000 0.309 123 F C -0.096 175.688 175.800 -0.027 0.000 1.098 123 F CA -1.103 56.881 58.000 -0.026 0.000 0.937 123 F CB 1.600 40.580 39.000 -0.034 0.000 1.250 123 F HN 0.035 nan 8.300 nan 0.000 0.447 124 V N 3.755 123.761 119.914 0.153 0.000 2.530 124 V HA 0.237 4.359 4.120 0.003 0.000 0.282 124 V C -0.155 175.986 176.094 0.078 0.000 1.048 124 V CA -0.666 61.682 62.300 0.080 0.000 0.997 124 V CB 1.330 33.179 31.823 0.043 0.000 0.987 124 V HN 0.486 nan 8.190 nan 0.000 0.477 125 V N 7.825 127.766 119.914 0.044 0.000 2.455 125 V HA 0.203 4.324 4.120 0.003 0.000 0.273 125 V C -2.012 174.085 176.094 0.006 0.000 1.045 125 V CA -1.573 60.737 62.300 0.017 0.000 0.976 125 V CB 0.988 32.812 31.823 0.002 0.000 0.993 125 V HN 0.819 nan 8.190 nan 0.000 0.475 126 P HA 0.035 nan 4.420 nan 0.000 0.258 126 P C -0.342 176.951 177.300 -0.012 0.000 1.187 126 P CA 0.030 63.126 63.100 -0.007 0.000 0.767 126 P CB 0.164 31.855 31.700 -0.014 0.000 0.770 127 D N 2.566 122.962 120.400 -0.006 0.000 2.424 127 D HA 0.006 4.648 4.640 0.003 0.000 0.244 127 D C 1.028 177.321 176.300 -0.011 0.000 1.134 127 D CA 0.165 54.160 54.000 -0.007 0.000 0.881 127 D CB 0.773 41.572 40.800 -0.002 0.000 1.191 127 D HN 0.246 nan 8.370 nan 0.000 0.445 128 L N 2.172 123.385 121.223 -0.017 0.000 2.375 128 L HA 0.082 4.424 4.340 0.003 0.000 0.215 128 L C 0.767 177.627 176.870 -0.016 0.000 1.108 128 L CA 0.048 54.876 54.840 -0.021 0.000 0.830 128 L CB -0.247 41.790 42.059 -0.036 0.000 0.959 128 L HN 0.434 nan 8.230 nan 0.000 0.457 129 E N 0.236 120.429 120.200 -0.011 0.000 2.694 129 E HA -0.165 4.187 4.350 0.003 0.000 0.272 129 E C -0.637 175.954 176.600 -0.015 0.000 1.040 129 E CA 0.549 56.946 56.400 -0.006 0.000 0.809 129 E CB -1.483 28.217 29.700 -0.000 0.000 1.389 129 E HN 0.351 nan 8.360 nan 0.000 0.413 130 L N -0.548 120.657 121.223 -0.031 0.000 2.319 130 L HA 0.647 4.989 4.340 0.003 0.000 0.267 130 L C -1.702 175.130 176.870 -0.063 0.000 1.011 130 L CA -2.407 52.396 54.840 -0.061 0.000 0.818 130 L CB 0.991 42.990 42.059 -0.099 0.000 1.316 130 L HN -0.155 nan 8.230 nan 0.000 0.432 131 P HA 0.130 nan 4.420 nan 0.000 0.271 131 P C 0.261 177.515 177.300 -0.076 0.000 1.233 131 P CA -0.146 62.931 63.100 -0.038 0.000 0.789 131 P CB 0.671 32.371 31.700 -0.000 0.000 0.951 132 S N 0.250 115.978 115.700 0.048 0.000 2.368 132 S HA -0.108 4.364 4.470 0.003 0.000 0.224 132 S C 1.535 176.179 174.600 0.073 0.000 1.029 132 S CA 0.980 59.217 58.200 0.063 0.000 0.988 132 S CB -0.687 62.577 63.200 0.107 0.000 0.838 132 S HN 0.729 nan 8.310 nan 0.000 0.462 133 W N 1.549 122.866 121.300 0.030 0.000 2.468 133 W HA 0.037 4.699 4.660 0.003 0.000 0.262 133 W C 1.016 177.554 176.519 0.031 0.000 1.241 133 W CA 0.410 57.769 57.345 0.023 0.000 1.232 133 W CB -0.810 28.657 29.460 0.012 0.000 1.124 133 W HN 0.272 nan 8.180 nan 0.000 0.597 134 L N 1.415 122.227 121.223 -0.685 0.000 2.221 134 L HA -0.093 4.249 4.340 0.003 0.000 0.202 134 L C 2.996 179.735 176.870 -0.218 0.000 1.074 134 L CA 1.936 56.352 54.840 -0.707 0.000 0.795 134 L CB -0.803 40.735 42.059 -0.867 0.000 0.960 134 L HN -0.038 nan 8.230 nan 0.000 0.458 135 T N -4.329 110.158 114.554 -0.111 0.000 2.937 135 T HA -0.026 4.326 4.350 0.003 0.000 0.260 135 T C 1.059 175.854 174.700 0.159 0.000 1.051 135 T CA 0.262 62.386 62.100 0.041 0.000 1.141 135 T CB -0.555 68.311 68.868 -0.003 0.000 0.879 135 T HN 0.027 nan 8.240 nan 0.000 0.459 136 T N 2.185 116.798 114.554 0.098 0.000 2.902 136 T HA 0.519 4.871 4.350 0.003 0.000 0.301 136 T C 0.536 175.307 174.700 0.119 0.000 1.012 136 T CA 0.633 62.807 62.100 0.124 0.000 1.151 136 T CB 0.201 69.125 68.868 0.094 0.000 0.946 136 T HN 0.916 nan 8.240 nan 0.000 0.542 137 G N 3.298 112.185 108.800 0.144 0.000 2.356 137 G HA2 0.147 4.109 3.960 0.003 0.000 0.288 137 G HA3 0.147 4.109 3.960 0.003 0.000 0.288 137 G C -1.895 173.023 174.900 0.029 0.000 1.302 137 G CA -1.034 44.068 45.100 0.002 0.000 0.887 137 G HN 0.572 nan 8.290 nan 0.000 0.521 138 N N -0.116 118.495 118.700 -0.148 0.000 2.399 138 N HA 0.693 5.435 4.740 0.003 0.000 0.295 138 N C -1.431 174.066 175.510 -0.023 0.000 1.048 138 N CA -0.101 52.981 53.050 0.053 0.000 0.886 138 N CB 1.625 40.179 38.487 0.112 0.000 1.185 138 N HN 0.439 nan 8.380 nan 0.000 0.487 139 Y N 0.216 120.720 120.300 0.340 0.000 2.570 139 Y HA 0.544 5.096 4.550 0.003 0.000 0.345 139 Y C 0.343 176.360 175.900 0.196 0.000 1.014 139 Y CA -0.829 57.479 58.100 0.348 0.000 1.063 139 Y CB 2.022 40.587 38.460 0.176 0.000 1.272 139 Y HN 0.141 nan 8.280 nan 0.000 0.477 140 R N 1.573 122.211 120.500 0.231 0.000 2.673 140 R HA 0.702 5.044 4.340 0.003 0.000 0.281 140 R C -1.885 174.418 176.300 0.005 0.000 0.991 140 R CA -0.895 55.154 56.100 -0.085 0.000 0.896 140 R CB 2.955 32.939 30.300 -0.527 0.000 1.201 140 R HN 0.737 nan 8.270 nan 0.000 0.457 141 I N 0.870 121.426 120.570 -0.024 0.000 2.619 141 I HA 0.323 4.495 4.170 0.003 0.000 0.292 141 I C -1.137 174.955 176.117 -0.042 0.000 1.100 141 I CA -0.429 60.865 61.300 -0.009 0.000 1.043 141 I CB 2.051 40.062 38.000 0.018 0.000 1.239 141 I HN 0.628 nan 8.210 nan 0.000 0.420 142 E N 5.419 125.592 120.200 -0.045 0.000 2.187 142 E HA 0.438 4.790 4.350 0.003 0.000 0.268 142 E C -1.718 174.855 176.600 -0.046 0.000 0.896 142 E CA -0.471 55.898 56.400 -0.052 0.000 0.766 142 E CB 1.875 31.537 29.700 -0.062 0.000 1.142 142 E HN 0.496 nan 8.360 nan 0.000 0.408 143 S N 3.574 119.245 115.700 -0.049 0.000 2.561 143 S HA 0.452 4.924 4.470 0.003 0.000 0.303 143 S C -1.263 173.296 174.600 -0.068 0.000 1.110 143 S CA -0.587 57.575 58.200 -0.064 0.000 1.034 143 S CB 1.189 64.343 63.200 -0.078 0.000 1.010 143 S HN 0.318 nan 8.310 nan 0.000 0.482 144 V N 5.774 125.645 119.914 -0.071 0.000 2.417 144 V HA 0.556 4.678 4.120 0.003 0.000 0.291 144 V C -0.429 175.620 176.094 -0.076 0.000 1.024 144 V CA -0.787 61.475 62.300 -0.064 0.000 0.861 144 V CB 1.379 33.171 31.823 -0.052 0.000 0.985 144 V HN 0.810 nan 8.190 nan 0.000 0.436 145 L N 5.820 126.999 121.223 -0.073 0.000 2.296 145 L HA 0.852 5.194 4.340 0.003 0.000 0.286 145 L C 0.138 176.984 176.870 -0.040 0.000 1.023 145 L CA 0.694 55.489 54.840 -0.075 0.000 0.812 145 L CB 1.631 43.635 42.059 -0.091 0.000 1.223 145 L HN 0.881 nan 8.230 nan 0.000 0.421 146 S N 2.294 117.978 115.700 -0.027 0.000 2.638 146 S HA 0.837 5.309 4.470 0.003 0.000 0.274 146 S C -0.874 173.726 174.600 0.000 0.000 1.157 146 S CA -0.712 57.480 58.200 -0.013 0.000 0.826 146 S CB 1.625 64.814 63.200 -0.019 0.000 1.139 146 S HN 0.709 nan 8.310 nan 0.000 0.474 147 S N 0.189 115.893 115.700 0.006 0.000 2.720 147 S HA 0.582 5.054 4.470 0.003 0.000 0.278 147 S C -0.386 174.220 174.600 0.011 0.000 1.172 147 S CA -0.001 58.208 58.200 0.015 0.000 1.019 147 S CB 0.483 63.704 63.200 0.035 0.000 1.049 147 S HN 1.701 nan 8.310 nan 0.000 0.483 148 S N 3.028 118.731 115.700 0.006 0.000 3.581 148 S HA -0.174 4.298 4.470 0.003 0.000 0.354 148 S C 1.216 175.819 174.600 0.005 0.000 1.059 148 S CA 1.440 59.646 58.200 0.009 0.000 1.060 148 S CB -1.744 61.468 63.200 0.020 0.000 0.908 148 S HN 2.275 nan 8.310 nan 0.000 0.475 149 G N -0.393 108.405 108.800 -0.003 0.000 2.199 149 G HA2 -0.332 3.630 3.960 0.003 0.000 0.254 149 G HA3 -0.332 3.630 3.960 0.003 0.000 0.254 149 G C -0.123 174.775 174.900 -0.003 0.000 0.982 149 G CA 0.737 45.835 45.100 -0.004 0.000 0.632 149 G HN 0.887 nan 8.290 nan 0.000 0.529 150 K N 1.078 121.479 120.400 0.002 0.000 2.248 150 K HA 0.582 4.904 4.320 0.003 0.000 0.281 150 K C 0.587 177.187 176.600 0.000 0.000 1.054 150 K CA -0.916 55.373 56.287 0.003 0.000 0.903 150 K CB 0.503 33.009 32.500 0.010 0.000 1.077 150 K HN 0.323 nan 8.250 nan 0.000 0.474 151 R N 4.838 125.335 120.500 -0.003 0.000 2.401 151 R HA 0.116 4.458 4.340 0.003 0.000 0.299 151 R C 0.055 176.353 176.300 -0.003 0.000 1.064 151 R CA 0.175 56.271 56.100 -0.008 0.000 1.000 151 R CB 0.281 30.574 30.300 -0.011 0.000 0.973 151 R HN 0.843 nan 8.270 nan 0.000 0.438 152 L N 2.914 124.133 121.223 -0.006 0.000 2.500 152 L HA 0.402 4.744 4.340 0.003 0.000 0.219 152 L C 1.000 177.866 176.870 -0.007 0.000 1.057 152 L CA 0.325 55.165 54.840 -0.000 0.000 0.854 152 L CB 0.673 42.735 42.059 0.005 0.000 1.078 152 L HN 0.829 nan 8.230 nan 0.000 0.480 153 G N -1.361 107.427 108.800 -0.020 0.000 2.632 153 G HA2 0.460 4.422 3.960 0.003 0.000 0.292 153 G HA3 0.460 4.422 3.960 0.003 0.000 0.292 153 G C -2.273 172.609 174.900 -0.029 0.000 1.465 153 G CA -0.343 44.744 45.100 -0.022 0.000 0.824 153 G HN -0.123 nan 8.290 nan 0.000 0.509 154 c N 1.588 120.177 118.600 -0.018 0.000 2.832 154 c HA 0.765 5.337 4.570 0.003 0.000 0.383 154 c C -0.682 173.409 174.090 0.002 0.000 1.046 154 c CA -0.689 55.627 56.329 -0.021 0.000 1.242 154 c CB -0.432 42.066 42.510 -0.021 0.000 1.693 154 c HN 0.967 nan 8.230 nan 0.000 0.497 155 I N 2.368 122.937 120.570 -0.001 0.000 2.934 155 I HA 0.757 4.929 4.170 0.003 0.000 0.306 155 I C -1.166 174.962 176.117 0.018 0.000 1.110 155 I CA -0.763 60.563 61.300 0.044 0.000 1.019 155 I CB 2.145 40.181 38.000 0.060 0.000 1.227 155 I HN 0.519 nan 8.210 nan 0.000 0.434 156 K N 4.426 124.850 120.400 0.039 0.000 2.378 156 K HA 0.753 5.075 4.320 0.003 0.000 0.252 156 K C -1.450 175.159 176.600 0.015 0.000 0.931 156 K CA -0.548 55.728 56.287 -0.017 0.000 0.794 156 K CB 2.976 35.430 32.500 -0.077 0.000 1.181 156 K HN 0.546 nan 8.250 nan 0.000 0.425 157 I N 1.483 122.043 120.570 -0.017 0.000 2.647 157 I HA 0.511 4.683 4.170 0.003 0.000 0.295 157 I C -0.991 175.089 176.117 -0.063 0.000 1.078 157 I CA -0.933 60.363 61.300 -0.006 0.000 1.048 157 I CB 2.246 40.292 38.000 0.076 0.000 1.239 157 I HN 0.649 nan 8.210 nan 0.000 0.421 158 A N 4.363 127.110 122.820 -0.121 0.000 2.343 158 A HA 0.976 5.298 4.320 0.003 0.000 0.316 158 A C -0.884 176.742 177.584 0.069 0.000 1.104 158 A CA -0.421 51.578 52.037 -0.062 0.000 0.768 158 A CB 1.512 20.436 19.000 -0.127 0.000 1.213 158 A HN 0.861 nan 8.150 nan 0.000 0.456 159 A N 1.234 124.179 122.820 0.208 0.000 2.572 159 A HA 0.838 5.160 4.320 0.003 0.000 0.295 159 A C -0.420 177.348 177.584 0.307 0.000 1.072 159 A CA -0.422 51.795 52.037 0.300 0.000 0.691 159 A CB 1.389 20.569 19.000 0.300 0.000 1.291 159 A HN 0.993 nan 8.150 nan 0.000 0.404 160 S N 0.273 116.133 115.700 0.267 0.000 2.532 160 S HA 0.775 5.247 4.470 0.003 0.000 0.301 160 S C -0.704 174.028 174.600 0.219 0.000 1.083 160 S CA -0.449 57.910 58.200 0.265 0.000 1.025 160 S CB 0.994 64.310 63.200 0.194 0.000 1.056 160 S HN 0.546 nan 8.310 nan 0.000 0.494 161 L N 2.057 123.433 121.223 0.255 0.000 2.342 161 L HA 0.666 5.008 4.340 0.003 0.000 0.271 161 L C -0.622 176.332 176.870 0.139 0.000 1.008 161 L CA -1.012 53.926 54.840 0.163 0.000 0.818 161 L CB 1.706 43.845 42.059 0.133 0.000 1.296 161 L HN 0.373 nan 8.230 nan 0.000 0.427 162 K N 0.921 121.375 120.400 0.090 0.000 2.535 162 K HA 0.497 4.819 4.320 0.003 0.000 0.253 162 K C -0.334 176.300 176.600 0.057 0.000 0.953 162 K CA -0.234 56.098 56.287 0.074 0.000 0.863 162 K CB 1.865 34.402 32.500 0.062 0.000 1.111 162 K HN 0.667 nan 8.250 nan 0.000 0.431 163 G N 5.406 114.240 108.800 0.057 0.000 2.571 163 G HA2 0.292 4.254 3.960 0.003 0.000 0.327 163 G HA3 0.292 4.254 3.960 0.003 0.000 0.327 163 G C 0.375 175.300 174.900 0.041 0.000 1.008 163 G CA -0.530 44.594 45.100 0.040 0.000 1.136 163 G HN 0.692 nan 8.290 nan 0.000 0.444 164 I N 0.000 120.591 120.570 0.035 0.000 2.984 164 I HA 0.000 4.172 4.170 0.003 0.000 0.288 164 I CA 0.000 61.320 61.300 0.034 0.000 1.566 164 I CB 0.000 38.016 38.000 0.027 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494