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 3gdc_1_C DATA FIRST_RESID 14 DATA SEQUENCE SVLAERAGID PTAILRDFDR GRTSTLPDGR TLREWDIVAV DKDFEIAPGI DATA SEQUENCE IFKGWSYNGR IPGPTLWARE GDALRIHFTN AGAHPHTIHF HGVHRATMDG DATA SEQUENCE TPGIGAGSIA PGQSFTYEFD ATPFGTHLYH CHQSPLAPHI AKGLYGGFIV DATA SEQUENCE EPKEGRPPAD DEMVMVMNGY NTDGGDDNEF YSVNGLPFHF MDFPVKVKQH DATA SEQUENCE ELVRIHLINV LEYDPINSFH IHGNFFHYYP TGTMLTPSEY TDTISQVQGQ DATA SEQUENCE RGILELRFPY PGKFMFHAHK TEFAELGWMG FFEVSA 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.673 174.600 0.121 0.000 1.055 14 S CA 0.000 58.295 58.200 0.158 0.000 1.107 14 S CB 0.000 63.264 63.200 0.107 0.000 0.593 15 V N 4.648 124.613 119.914 0.085 0.000 2.521 15 V HA 0.294 4.412 4.120 -0.002 0.000 0.286 15 V C 0.571 176.715 176.094 0.082 0.000 1.034 15 V CA -0.029 62.300 62.300 0.049 0.000 1.045 15 V CB 0.618 32.434 31.823 -0.011 0.000 0.974 15 V HN 0.445 nan 8.190 nan 0.000 0.480 16 L N 4.408 125.679 121.223 0.081 0.000 2.490 16 L HA 0.089 4.428 4.340 -0.002 0.000 0.274 16 L C 1.822 178.697 176.870 0.009 0.000 1.201 16 L CA 0.272 55.158 54.840 0.076 0.000 0.869 16 L CB 0.269 42.371 42.059 0.072 0.000 1.123 16 L HN 0.853 nan 8.230 nan 0.000 0.484 17 A N 2.661 125.454 122.820 -0.046 0.000 1.917 17 A HA -0.244 4.075 4.320 -0.002 0.000 0.219 17 A C 2.125 179.683 177.584 -0.044 0.000 1.182 17 A CA 1.972 53.956 52.037 -0.087 0.000 0.633 17 A CB -0.411 18.492 19.000 -0.161 0.000 0.819 17 A HN 0.903 nan 8.150 nan 0.000 0.448 18 E N -0.501 119.679 120.200 -0.032 0.000 2.085 18 E HA -0.192 4.156 4.350 -0.002 0.000 0.194 18 E C 2.207 178.804 176.600 -0.005 0.000 0.994 18 E CA 1.589 57.980 56.400 -0.015 0.000 0.801 18 E CB -0.159 29.535 29.700 -0.009 0.000 0.743 18 E HN 0.595 nan 8.360 nan 0.000 0.453 19 R N -0.752 119.747 120.500 -0.002 0.000 2.093 19 R HA 0.041 4.379 4.340 -0.002 0.000 0.224 19 R C 2.120 178.421 176.300 0.002 0.000 1.101 19 R CA 1.047 57.147 56.100 -0.001 0.000 0.979 19 R CB -0.196 30.106 30.300 0.003 0.000 0.877 19 R HN 0.216 nan 8.270 nan 0.000 0.441 20 A N -0.275 122.548 122.820 0.007 0.000 1.930 20 A HA 0.067 4.386 4.320 -0.002 0.000 0.217 20 A C 1.674 179.322 177.584 0.105 0.000 1.175 20 A CA 1.536 53.589 52.037 0.027 0.000 0.627 20 A CB -0.514 18.481 19.000 -0.009 0.000 0.815 20 A HN 0.594 nan 8.150 nan 0.000 0.443 21 G N -2.053 106.797 108.800 0.085 0.000 2.175 21 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.244 21 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.244 21 G C 0.082 175.106 174.900 0.207 0.000 0.982 21 G CA 0.252 45.440 45.100 0.148 0.000 0.641 21 G HN 0.573 nan 8.290 nan 0.000 0.527 22 I N 0.588 121.209 120.570 0.086 0.000 2.545 22 I HA 0.448 4.616 4.170 -0.002 0.000 0.292 22 I C -1.303 174.732 176.117 -0.137 0.000 1.040 22 I CA -0.882 60.401 61.300 -0.028 0.000 1.068 22 I CB 2.199 40.126 38.000 -0.121 0.000 1.251 22 I HN -0.017 nan 8.210 nan 0.000 0.424 23 D N 7.745 128.051 120.400 -0.157 0.000 2.462 23 D HA 0.337 4.976 4.640 -0.002 0.000 0.249 23 D C -1.993 174.130 176.300 -0.296 0.000 1.117 23 D CA -2.196 51.652 54.000 -0.254 0.000 0.900 23 D CB 1.809 42.522 40.800 -0.146 0.000 1.039 23 D HN 0.108 nan 8.370 nan 0.000 0.516 24 P HA -0.080 nan 4.420 nan 0.000 0.218 24 P C 1.300 178.588 177.300 -0.020 0.000 1.149 24 P CA 0.967 63.856 63.100 -0.353 0.000 0.817 24 P CB 0.404 31.685 31.700 -0.699 0.000 0.785 25 T N -0.517 113.999 114.554 -0.064 0.000 2.708 25 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 25 T C 1.892 176.683 174.700 0.151 0.000 1.037 25 T CA 1.724 63.990 62.100 0.277 0.000 1.146 25 T CB -0.922 68.118 68.868 0.288 0.000 0.865 25 T HN 0.049 nan 8.240 nan 0.000 0.435 26 A N 1.213 124.058 122.820 0.042 0.000 1.877 26 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 26 A C 2.279 179.880 177.584 0.029 0.000 1.186 26 A CA 1.287 53.344 52.037 0.033 0.000 0.620 26 A CB -0.855 18.146 19.000 0.000 0.000 0.822 26 A HN 0.524 nan 8.150 nan 0.000 0.443 27 I N -0.723 119.851 120.570 0.006 0.000 2.335 27 I HA -0.257 3.912 4.170 -0.002 0.000 0.251 27 I C 2.372 178.467 176.117 -0.036 0.000 1.129 27 I CA 1.059 62.347 61.300 -0.020 0.000 1.402 27 I CB -0.275 37.710 38.000 -0.024 0.000 1.069 27 I HN 0.361 nan 8.210 nan 0.000 0.424 28 L N 0.840 122.095 121.223 0.055 0.000 2.079 28 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 28 L C 1.948 178.833 176.870 0.025 0.000 1.081 28 L CA 2.018 56.897 54.840 0.064 0.000 0.752 28 L CB -0.329 41.824 42.059 0.156 0.000 0.896 28 L HN 0.151 nan 8.230 nan 0.000 0.433 29 R N -1.435 119.096 120.500 0.051 0.000 2.600 29 R HA 0.156 4.495 4.340 -0.002 0.000 0.392 29 R C -0.333 176.042 176.300 0.126 0.000 1.032 29 R CA -0.087 56.111 56.100 0.163 0.000 1.139 29 R CB 0.235 30.660 30.300 0.208 0.000 1.400 29 R HN 0.108 nan 8.270 nan 0.000 0.566 30 D N 0.747 121.099 120.400 -0.079 0.000 2.522 30 D HA 0.088 4.727 4.640 -0.002 0.000 0.218 30 D C -0.987 175.244 176.300 -0.115 0.000 1.149 30 D CA -0.281 53.703 54.000 -0.026 0.000 0.981 30 D CB -0.081 40.709 40.800 -0.016 0.000 1.041 30 D HN -0.062 nan 8.370 nan 0.000 0.518 31 F N 1.613 121.607 119.950 0.073 0.000 2.404 31 F HA 0.190 4.718 4.527 0.001 0.000 0.358 31 F C 0.997 176.888 175.800 0.152 0.000 1.120 31 F CA -0.811 57.252 58.000 0.105 0.000 1.144 31 F CB 0.980 39.984 39.000 0.007 0.000 1.133 31 F HN 0.087 nan 8.300 nan 0.000 0.495 32 D N 4.216 124.850 120.400 0.390 0.000 2.441 32 D HA 0.139 4.778 4.640 -0.002 0.000 0.221 32 D C 0.912 177.648 176.300 0.726 0.000 1.156 32 D CA -0.098 54.183 54.000 0.467 0.000 0.896 32 D CB 0.507 41.573 40.800 0.443 0.000 1.028 32 D HN 0.564 nan 8.370 nan 0.000 0.509 33 R N 2.017 122.831 120.500 0.524 0.000 2.313 33 R HA 0.231 4.569 4.340 -0.002 0.000 0.199 33 R C 1.391 177.884 176.300 0.322 0.000 0.958 33 R CA 0.293 56.730 56.100 0.560 0.000 1.047 33 R CB 0.060 30.516 30.300 0.261 0.000 0.955 33 R HN 0.585 nan 8.270 nan 0.000 0.481 34 G N 2.369 111.258 108.800 0.149 0.000 2.877 34 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.279 34 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.279 34 G C -0.775 173.930 174.900 -0.326 0.000 1.431 34 G CA -0.508 44.219 45.100 -0.622 0.000 0.883 34 G HN 0.441 nan 8.290 nan 0.000 0.547 35 R N -0.431 119.848 120.500 -0.367 0.000 2.254 35 R HA 0.627 4.966 4.340 -0.002 0.000 0.318 35 R C 0.229 176.408 176.300 -0.201 0.000 1.031 35 R CA -0.043 55.938 56.100 -0.198 0.000 0.905 35 R CB 0.994 31.214 30.300 -0.133 0.000 1.050 35 R HN 0.946 nan 8.270 nan 0.000 0.456 36 T N -0.358 114.125 114.554 -0.119 0.000 2.902 36 T HA 0.580 4.929 4.350 -0.002 0.000 0.283 36 T C 0.044 174.706 174.700 -0.064 0.000 1.009 36 T CA -0.705 61.341 62.100 -0.090 0.000 1.051 36 T CB 1.607 70.453 68.868 -0.038 0.000 0.999 36 T HN 0.774 nan 8.240 nan 0.000 0.474 37 S N 0.679 116.345 115.700 -0.057 0.000 2.596 37 S HA 0.642 5.110 4.470 -0.002 0.000 0.270 37 S C -0.845 173.736 174.600 -0.031 0.000 1.155 37 S CA -1.044 57.132 58.200 -0.040 0.000 0.827 37 S CB 1.323 64.496 63.200 -0.045 0.000 1.130 37 S HN 0.787 nan 8.310 nan 0.000 0.467 38 T N 2.203 116.744 114.554 -0.023 0.000 2.767 38 T HA 0.502 4.851 4.350 -0.002 0.000 0.288 38 T C 0.098 174.787 174.700 -0.019 0.000 0.963 38 T CA -0.480 61.610 62.100 -0.017 0.000 1.019 38 T CB 0.278 69.139 68.868 -0.011 0.000 0.923 38 T HN 0.490 nan 8.240 nan 0.000 0.468 39 L N 4.950 126.163 121.223 -0.018 0.000 2.466 39 L HA 0.288 4.627 4.340 -0.002 0.000 0.257 39 L C -0.978 175.884 176.870 -0.013 0.000 1.189 39 L CA -1.993 52.837 54.840 -0.018 0.000 0.813 39 L CB 0.444 42.492 42.059 -0.018 0.000 1.118 39 L HN 0.446 nan 8.230 nan 0.000 0.471 40 P HA -0.021 nan 4.420 nan 0.000 0.269 40 P C -0.318 176.978 177.300 -0.007 0.000 1.461 40 P CA 0.702 63.797 63.100 -0.010 0.000 0.809 40 P CB 0.164 31.858 31.700 -0.010 0.000 1.503 41 D N -1.683 118.713 120.400 -0.006 0.000 2.510 41 D HA 0.131 4.769 4.640 -0.002 0.000 0.234 41 D C 1.430 177.729 176.300 -0.002 0.000 1.178 41 D CA 0.639 54.637 54.000 -0.003 0.000 0.816 41 D CB 1.226 42.025 40.800 -0.003 0.000 1.143 41 D HN 0.220 nan 8.370 nan 0.000 0.526 42 G N 1.906 110.704 108.800 -0.003 0.000 2.279 42 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.223 42 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.223 42 G C 0.554 175.454 174.900 0.001 0.000 1.015 42 G CA -0.436 44.664 45.100 -0.001 0.000 0.621 42 G HN 0.168 nan 8.290 nan 0.000 0.506 43 R N 1.113 121.614 120.500 0.001 0.000 2.734 43 R HA 0.426 4.765 4.340 -0.002 0.000 0.266 43 R C -0.031 176.268 176.300 -0.002 0.000 1.044 43 R CA 0.722 56.824 56.100 0.003 0.000 1.128 43 R CB 0.173 30.475 30.300 0.003 0.000 1.010 43 R HN 0.219 nan 8.270 nan 0.000 0.461 44 T N 2.829 117.385 114.554 0.003 0.000 2.856 44 T HA 0.234 4.582 4.350 -0.002 0.000 0.292 44 T C -0.361 174.327 174.700 -0.019 0.000 0.980 44 T CA -0.514 61.584 62.100 -0.003 0.000 1.091 44 T CB 0.761 69.639 68.868 0.016 0.000 0.936 44 T HN 0.190 nan 8.240 nan 0.000 0.503 45 L N 4.311 125.508 121.223 -0.043 0.000 2.295 45 L HA 0.553 4.891 4.340 -0.002 0.000 0.285 45 L C -0.212 176.582 176.870 -0.126 0.000 1.035 45 L CA -0.211 54.584 54.840 -0.076 0.000 0.806 45 L CB 0.665 42.679 42.059 -0.074 0.000 1.214 45 L HN 0.520 nan 8.230 nan 0.000 0.426 46 R N 4.283 124.669 120.500 -0.190 0.000 2.494 46 R HA 0.571 4.910 4.340 -0.002 0.000 0.305 46 R C -1.061 174.882 176.300 -0.595 0.000 0.959 46 R CA -0.639 55.208 56.100 -0.421 0.000 0.864 46 R CB 1.826 31.859 30.300 -0.445 0.000 1.159 46 R HN 0.639 nan 8.270 nan 0.000 0.446 47 E N 2.330 122.106 120.200 -0.706 0.000 2.248 47 E HA 0.397 4.745 4.350 -0.002 0.000 0.267 47 E C -0.978 175.284 176.600 -0.563 0.000 0.877 47 E CA -0.691 55.448 56.400 -0.435 0.000 0.759 47 E CB 2.308 31.939 29.700 -0.115 0.000 1.182 47 E HN 0.304 nan 8.360 nan 0.000 0.418 48 W N 1.366 122.691 121.300 0.041 0.000 2.950 48 W HA 0.335 4.994 4.660 -0.002 0.000 0.340 48 W C -0.713 175.897 176.519 0.150 0.000 1.139 48 W CA -0.643 56.749 57.345 0.079 0.000 1.188 48 W CB 1.864 31.343 29.460 0.033 0.000 1.426 48 W HN 0.380 nan 8.180 nan 0.000 0.531 49 D N 2.417 123.040 120.400 0.371 0.000 2.217 49 D HA 0.535 5.174 4.640 -0.002 0.000 0.243 49 D C -0.531 175.936 176.300 0.279 0.000 1.054 49 D CA -0.245 53.937 54.000 0.303 0.000 0.838 49 D CB 2.471 43.390 40.800 0.198 0.000 1.162 49 D HN 0.101 nan 8.370 nan 0.000 0.472 50 I N 1.874 122.621 120.570 0.295 0.000 2.478 50 I HA 0.222 4.391 4.170 -0.002 0.000 0.287 50 I C -0.609 175.754 176.117 0.410 0.000 1.042 50 I CA -0.920 60.565 61.300 0.307 0.000 1.067 50 I CB 2.337 40.445 38.000 0.179 0.000 1.233 50 I HN -0.066 nan 8.210 nan 0.000 0.431 51 V N 5.322 125.441 119.914 0.341 0.000 2.409 51 V HA 0.521 4.639 4.120 -0.002 0.000 0.291 51 V C 0.461 176.770 176.094 0.359 0.000 1.020 51 V CA -0.690 61.767 62.300 0.262 0.000 0.848 51 V CB 1.655 33.564 31.823 0.144 0.000 0.990 51 V HN 0.822 nan 8.190 nan 0.000 0.430 52 A N 4.595 127.656 122.820 0.402 0.000 2.409 52 A HA 0.633 4.951 4.320 -0.002 0.000 0.267 52 A C -0.330 177.333 177.584 0.130 0.000 1.127 52 A CA -0.094 52.115 52.037 0.288 0.000 0.795 52 A CB 0.736 19.932 19.000 0.327 0.000 1.061 52 A HN 1.139 nan 8.150 nan 0.000 0.502 53 V N 3.660 123.634 119.914 0.100 0.000 2.686 53 V HA 0.403 4.521 4.120 -0.002 0.000 0.306 53 V C -1.426 174.742 176.094 0.123 0.000 1.065 53 V CA -0.975 61.382 62.300 0.095 0.000 0.894 53 V CB 2.021 33.899 31.823 0.092 0.000 1.004 53 V HN 0.886 nan 8.190 nan 0.000 0.424 54 D N 5.414 125.895 120.400 0.135 0.000 2.383 54 D HA 0.384 5.022 4.640 -0.002 0.000 0.252 54 D C -0.258 176.095 176.300 0.089 0.000 1.166 54 D CA 0.584 54.709 54.000 0.208 0.000 0.879 54 D CB 1.062 41.998 40.800 0.227 0.000 1.164 54 D HN 0.630 nan 8.370 nan 0.000 0.462 55 K N 1.720 122.148 120.400 0.047 0.000 2.525 55 K HA 0.214 4.533 4.320 -0.002 0.000 0.254 55 K C -1.626 174.761 176.600 -0.355 0.000 0.934 55 K CA -0.759 55.404 56.287 -0.207 0.000 0.802 55 K CB 1.712 34.005 32.500 -0.345 0.000 1.295 55 K HN 0.060 nan 8.250 nan 0.000 0.433 56 D N 2.546 122.709 120.400 -0.395 0.000 2.304 56 D HA 0.312 4.950 4.640 -0.002 0.000 0.250 56 D C -0.919 175.061 176.300 -0.534 0.000 1.107 56 D CA 0.408 54.226 54.000 -0.304 0.000 0.885 56 D CB 0.439 41.138 40.800 -0.168 0.000 1.192 56 D HN 0.227 nan 8.370 nan 0.000 0.436 57 F N 0.282 120.246 119.950 0.023 0.000 2.547 57 F HA 0.201 4.726 4.527 -0.002 0.000 0.316 57 F C 0.677 176.445 175.800 -0.053 0.000 1.121 57 F CA -0.968 57.028 58.000 -0.007 0.000 0.911 57 F CB 1.649 40.654 39.000 0.008 0.000 1.179 57 F HN 0.133 nan 8.300 nan 0.000 0.443 58 E N 4.236 124.483 120.200 0.078 0.000 1.941 58 E HA 0.217 4.566 4.350 -0.002 0.000 0.275 58 E C 0.799 177.340 176.600 -0.098 0.000 1.113 58 E CA -0.129 56.260 56.400 -0.019 0.000 0.878 58 E CB 0.365 30.050 29.700 -0.026 0.000 1.070 58 E HN 0.766 nan 8.360 nan 0.000 0.399 59 I N 1.324 121.757 120.570 -0.228 0.000 2.852 59 I HA 0.319 4.487 4.170 -0.002 0.000 0.264 59 I C 0.664 176.524 176.117 -0.429 0.000 1.179 59 I CA -0.133 60.914 61.300 -0.422 0.000 1.480 59 I CB 0.427 37.923 38.000 -0.840 0.000 1.111 59 I HN 0.227 nan 8.210 nan 0.000 0.441 60 A N 0.762 123.327 122.820 -0.424 0.000 2.498 60 A HA 0.733 5.052 4.320 -0.002 0.000 0.298 60 A C -2.794 174.683 177.584 -0.177 0.000 1.075 60 A CA -1.702 50.108 52.037 -0.377 0.000 0.714 60 A CB 0.582 19.111 19.000 -0.785 0.000 1.299 60 A HN -0.102 nan 8.150 nan 0.000 0.407 61 P HA 0.178 nan 4.420 nan 0.000 0.253 61 P C 1.042 178.326 177.300 -0.026 0.000 1.170 61 P CA 2.510 65.590 63.100 -0.035 0.000 0.806 61 P CB 0.120 31.816 31.700 -0.007 0.000 0.775 62 G N 3.338 112.123 108.800 -0.026 0.000 2.179 62 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.260 62 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.260 62 G C 0.096 174.990 174.900 -0.010 0.000 0.977 62 G CA -0.510 44.584 45.100 -0.011 0.000 0.641 62 G HN 0.476 nan 8.290 nan 0.000 0.533 63 I N 1.627 122.171 120.570 -0.043 0.000 2.330 63 I HA 0.438 4.607 4.170 -0.002 0.000 0.286 63 I C 0.510 176.604 176.117 -0.037 0.000 1.025 63 I CA -1.343 59.936 61.300 -0.034 0.000 1.197 63 I CB 0.869 38.818 38.000 -0.085 0.000 1.358 63 I HN 0.031 nan 8.210 nan 0.000 0.467 64 I N 6.450 127.024 120.570 0.006 0.000 2.312 64 I HA 0.201 4.369 4.170 -0.002 0.000 0.291 64 I C -0.221 175.942 176.117 0.076 0.000 1.031 64 I CA -0.479 60.834 61.300 0.022 0.000 1.293 64 I CB 0.812 38.809 38.000 -0.005 0.000 1.403 64 I HN 0.327 nan 8.210 nan 0.000 0.484 65 F N 7.424 127.342 119.950 -0.053 0.000 2.410 65 F HA 0.344 4.870 4.527 -0.002 0.000 0.349 65 F C 0.246 176.067 175.800 0.035 0.000 1.117 65 F CA -0.755 57.230 58.000 -0.025 0.000 1.104 65 F CB 0.658 39.602 39.000 -0.094 0.000 1.122 65 F HN 0.267 nan 8.300 nan 0.000 0.483 66 K N 5.867 125.911 120.400 -0.594 0.000 2.183 66 K HA 0.293 4.612 4.320 -0.002 0.000 0.272 66 K C 0.237 176.414 176.600 -0.704 0.000 1.113 66 K CA -0.163 55.846 56.287 -0.463 0.000 0.949 66 K CB 0.383 32.666 32.500 -0.361 0.000 1.365 66 K HN 0.810 nan 8.250 nan 0.000 0.420 67 G N 1.537 110.217 108.800 -0.201 0.000 2.451 67 G HA2 0.383 4.342 3.960 -0.002 0.000 0.303 67 G HA3 0.383 4.342 3.960 -0.002 0.000 0.303 67 G C -1.104 173.893 174.900 0.162 0.000 1.166 67 G CA -0.571 44.569 45.100 0.066 0.000 0.884 67 G HN 0.375 nan 8.290 nan 0.000 0.514 68 W N 1.151 122.461 121.300 0.017 0.000 2.417 68 W HA 0.595 5.253 4.660 -0.003 0.000 0.315 68 W C 0.188 176.610 176.519 -0.162 0.000 1.045 68 W CA -1.435 55.853 57.345 -0.094 0.000 1.221 68 W CB 1.113 30.443 29.460 -0.216 0.000 1.309 68 W HN 0.641 nan 8.180 nan 0.000 0.453 69 S N 2.045 117.796 115.700 0.085 0.000 2.541 69 S HA 0.607 5.075 4.470 -0.002 0.000 0.280 69 S C -1.450 173.131 174.600 -0.031 0.000 1.112 69 S CA -0.770 57.425 58.200 -0.008 0.000 0.925 69 S CB 1.535 64.880 63.200 0.242 0.000 1.067 69 S HN 0.180 nan 8.310 nan 0.000 0.479 70 Y N 2.279 122.634 120.300 0.092 0.000 2.436 70 Y HA 0.359 4.908 4.550 -0.002 0.000 0.343 70 Y C 0.944 176.931 175.900 0.145 0.000 1.008 70 Y CA -0.291 57.897 58.100 0.147 0.000 1.241 70 Y CB -0.001 38.559 38.460 0.166 0.000 1.153 70 Y HN 0.873 nan 8.280 nan 0.000 0.521 71 N N 1.982 120.871 118.700 0.315 0.000 2.741 71 N HA -0.194 4.545 4.740 -0.002 0.000 0.250 71 N C 0.987 176.612 175.510 0.192 0.000 1.115 71 N CA 1.423 54.609 53.050 0.226 0.000 0.724 71 N CB -1.268 37.346 38.487 0.213 0.000 1.090 71 N HN 1.122 nan 8.380 nan 0.000 0.558 72 G N -0.739 108.186 108.800 0.209 0.000 2.143 72 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.248 72 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.248 72 G C -0.051 175.052 174.900 0.338 0.000 0.991 72 G CA 0.715 45.955 45.100 0.233 0.000 0.689 72 G HN 0.907 nan 8.290 nan 0.000 0.522 73 R N -1.036 119.617 120.500 0.254 0.000 2.725 73 R HA 0.834 5.173 4.340 -0.002 0.000 0.277 73 R C -0.894 175.366 176.300 -0.067 0.000 0.987 73 R CA -1.302 54.875 56.100 0.129 0.000 0.901 73 R CB 1.708 32.059 30.300 0.087 0.000 1.207 73 R HN 0.164 nan 8.270 nan 0.000 0.463 74 I N 2.771 123.165 120.570 -0.293 0.000 2.439 74 I HA 0.367 4.535 4.170 -0.002 0.000 0.285 74 I C -2.168 173.834 176.117 -0.192 0.000 1.021 74 I CA -2.599 58.496 61.300 -0.341 0.000 1.091 74 I CB 2.460 40.159 38.000 -0.502 0.000 1.242 74 I HN 0.483 nan 8.210 nan 0.000 0.439 75 P HA 0.123 nan 4.420 nan 0.000 0.273 75 P C 0.237 177.494 177.300 -0.072 0.000 1.250 75 P CA -0.061 62.993 63.100 -0.076 0.000 0.793 75 P CB 0.682 32.422 31.700 0.066 0.000 1.011 76 G N 0.550 109.323 108.800 -0.044 0.000 2.631 76 G HA2 0.269 4.228 3.960 -0.002 0.000 0.271 76 G HA3 0.269 4.228 3.960 -0.002 0.000 0.271 76 G C -2.394 172.586 174.900 0.133 0.000 1.302 76 G CA -1.061 44.119 45.100 0.134 0.000 1.002 76 G HN 0.366 nan 8.290 nan 0.000 0.519 77 P HA 0.090 nan 4.420 nan 0.000 0.264 77 P C -0.045 177.343 177.300 0.147 0.000 1.179 77 P CA 0.438 63.623 63.100 0.141 0.000 0.763 77 P CB 0.380 32.150 31.700 0.116 0.000 0.806 78 T N 4.656 119.253 114.554 0.072 0.000 2.794 78 T HA 0.285 4.634 4.350 -0.002 0.000 0.304 78 T C 0.424 175.222 174.700 0.164 0.000 0.973 78 T CA -0.355 61.786 62.100 0.069 0.000 0.972 78 T CB -0.498 68.285 68.868 -0.141 0.000 0.952 78 T HN 0.158 nan 8.240 nan 0.000 0.509 79 L N 3.198 124.520 121.223 0.164 0.000 2.416 79 L HA 0.439 4.777 4.340 -0.002 0.000 0.272 79 L C -0.193 176.924 176.870 0.411 0.000 1.161 79 L CA -0.554 54.318 54.840 0.053 0.000 0.845 79 L CB 0.600 42.411 42.059 -0.413 0.000 1.119 79 L HN 0.669 nan 8.230 nan 0.000 0.464 80 W N 3.523 125.048 121.300 0.375 0.000 2.839 80 W HA 0.667 5.325 4.660 -0.003 0.000 0.334 80 W C -0.970 175.829 176.519 0.467 0.000 1.064 80 W CA -0.341 57.226 57.345 0.371 0.000 1.236 80 W CB 1.639 31.303 29.460 0.340 0.000 1.405 80 W HN 0.571 nan 8.180 nan 0.000 0.478 81 A N 4.965 127.640 122.820 -0.241 0.000 2.566 81 A HA 0.789 5.107 4.320 -0.002 0.000 0.292 81 A C -1.647 175.417 177.584 -0.868 0.000 1.112 81 A CA -1.085 50.831 52.037 -0.203 0.000 0.707 81 A CB 1.930 21.067 19.000 0.228 0.000 1.302 81 A HN 0.708 nan 8.150 nan 0.000 0.409 82 R N 0.701 120.925 120.500 -0.460 0.000 2.428 82 R HA 0.355 4.693 4.340 -0.002 0.000 0.294 82 R C -0.040 176.176 176.300 -0.141 0.000 1.000 82 R CA -0.431 55.462 56.100 -0.345 0.000 0.960 82 R CB 0.853 31.088 30.300 -0.109 0.000 1.076 82 R HN 0.868 nan 8.270 nan 0.000 0.475 83 E N 1.880 122.019 120.200 -0.103 0.000 2.652 83 E HA -0.079 4.269 4.350 -0.002 0.000 0.255 83 E C 0.332 176.944 176.600 0.021 0.000 0.952 83 E CA 1.539 57.940 56.400 0.002 0.000 0.947 83 E CB 0.212 29.945 29.700 0.054 0.000 0.912 83 E HN 0.876 nan 8.360 nan 0.000 0.489 84 G N 4.128 112.956 108.800 0.048 0.000 2.234 84 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.235 84 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.235 84 G C -0.159 174.769 174.900 0.046 0.000 0.997 84 G CA 0.065 45.193 45.100 0.047 0.000 0.623 84 G HN 0.647 nan 8.290 nan 0.000 0.514 85 D N 1.443 121.872 120.400 0.048 0.000 2.443 85 D HA 0.515 5.154 4.640 -0.002 0.000 0.239 85 D C 0.819 177.149 176.300 0.050 0.000 1.136 85 D CA 0.983 55.011 54.000 0.047 0.000 0.879 85 D CB 1.109 41.946 40.800 0.061 0.000 1.195 85 D HN 0.784 nan 8.370 nan 0.000 0.443 86 A N 2.801 125.628 122.820 0.012 0.000 2.366 86 A HA 0.482 4.801 4.320 -0.002 0.000 0.272 86 A C -0.162 177.384 177.584 -0.064 0.000 1.135 86 A CA -0.442 51.581 52.037 -0.023 0.000 0.804 86 A CB 0.116 19.092 19.000 -0.039 0.000 1.064 86 A HN 0.519 nan 8.150 nan 0.000 0.499 87 L N 2.705 123.845 121.223 -0.139 0.000 2.334 87 L HA 0.642 4.981 4.340 -0.002 0.000 0.276 87 L C 0.172 176.810 176.870 -0.386 0.000 1.014 87 L CA -0.528 54.188 54.840 -0.206 0.000 0.815 87 L CB 1.827 43.739 42.059 -0.245 0.000 1.268 87 L HN 0.759 nan 8.230 nan 0.000 0.428 88 R N 3.025 123.349 120.500 -0.295 0.000 2.502 88 R HA 0.591 4.930 4.340 -0.002 0.000 0.300 88 R C -1.468 174.637 176.300 -0.324 0.000 0.984 88 R CA -0.710 55.144 56.100 -0.410 0.000 0.882 88 R CB 2.328 32.383 30.300 -0.407 0.000 1.180 88 R HN 0.416 nan 8.270 nan 0.000 0.444 89 I N 3.730 124.094 120.570 -0.344 0.000 2.390 89 I HA 0.182 4.350 4.170 -0.002 0.000 0.283 89 I C -0.104 175.955 176.117 -0.096 0.000 1.016 89 I CA -0.466 60.780 61.300 -0.090 0.000 1.151 89 I CB 0.936 38.930 38.000 -0.009 0.000 1.293 89 I HN 0.386 nan 8.210 nan 0.000 0.458 90 H N 6.496 125.652 119.070 0.144 0.000 2.911 90 H HA 0.166 4.721 4.556 -0.003 0.000 0.273 90 H C -0.746 174.729 175.328 0.245 0.000 1.157 90 H CA -0.284 55.834 56.048 0.117 0.000 1.402 90 H CB 0.417 30.209 29.762 0.050 0.000 1.463 90 H HN 0.367 nan 8.280 nan 0.000 0.475 91 F N 3.085 123.166 119.950 0.219 0.000 2.410 91 F HA 0.265 4.791 4.527 -0.003 0.000 0.349 91 F C -0.267 175.668 175.800 0.225 0.000 1.117 91 F CA -0.585 57.574 58.000 0.265 0.000 1.104 91 F CB 1.296 40.560 39.000 0.440 0.000 1.122 91 F HN 0.158 nan 8.300 nan 0.000 0.483 92 T N 5.671 119.991 114.554 -0.390 0.000 2.812 92 T HA 0.193 4.542 4.350 -0.002 0.000 0.282 92 T C -0.865 173.431 174.700 -0.673 0.000 0.990 92 T CA -0.729 61.106 62.100 -0.442 0.000 0.960 92 T CB 0.857 69.646 68.868 -0.132 0.000 0.948 92 T HN 0.529 nan 8.240 nan 0.000 0.438 93 N N 2.109 120.461 118.700 -0.580 0.000 2.437 93 N HA 0.417 5.156 4.740 -0.002 0.000 0.243 93 N C 0.337 175.795 175.510 -0.086 0.000 1.041 93 N CA -0.682 52.200 53.050 -0.280 0.000 0.940 93 N CB 0.883 39.301 38.487 -0.115 0.000 1.133 93 N HN 0.715 nan 8.380 nan 0.000 0.506 94 A N 2.396 125.207 122.820 -0.016 0.000 2.423 94 A HA 0.396 4.714 4.320 -0.002 0.000 0.246 94 A C 1.012 178.615 177.584 0.032 0.000 1.278 94 A CA -0.096 51.944 52.037 0.006 0.000 0.903 94 A CB -0.361 18.649 19.000 0.017 0.000 0.997 94 A HN 0.602 nan 8.150 nan 0.000 0.510 95 G N -2.158 106.683 108.800 0.069 0.000 2.588 95 G HA2 0.442 4.400 3.960 -0.002 0.000 0.281 95 G HA3 0.442 4.400 3.960 -0.002 0.000 0.281 95 G C 0.926 175.822 174.900 -0.006 0.000 1.236 95 G CA 0.141 45.285 45.100 0.073 0.000 0.969 95 G HN 0.532 nan 8.290 nan 0.000 0.504 96 A N -0.997 121.810 122.820 -0.022 0.000 2.178 96 A HA 0.314 4.633 4.320 -0.002 0.000 0.211 96 A C 0.703 178.037 177.584 -0.417 0.000 1.157 96 A CA 0.597 52.528 52.037 -0.176 0.000 0.780 96 A CB -0.208 18.693 19.000 -0.165 0.000 0.828 96 A HN 0.649 nan 8.150 nan 0.000 0.476 97 H N -0.872 118.008 119.070 -0.316 0.000 2.731 97 H HA 0.473 5.027 4.556 -0.002 0.000 0.368 97 H C -2.723 172.226 175.328 -0.631 0.000 1.168 97 H CA -2.108 53.671 56.048 -0.447 0.000 1.181 97 H CB 1.109 30.496 29.762 -0.626 0.000 1.743 97 H HN -0.002 nan 8.280 nan 0.000 0.547 98 P HA 0.086 nan 4.420 nan 0.000 0.271 98 P C -0.661 176.357 177.300 -0.470 0.000 1.216 98 P CA 0.369 63.302 63.100 -0.278 0.000 0.776 98 P CB 1.189 32.815 31.700 -0.124 0.000 0.881 99 H N -0.322 118.829 119.070 0.135 0.000 2.949 99 H HA 0.575 5.130 4.556 -0.002 0.000 0.356 99 H C 0.304 175.824 175.328 0.321 0.000 1.212 99 H CA -0.316 55.859 56.048 0.212 0.000 1.136 99 H CB 2.096 32.046 29.762 0.313 0.000 1.869 99 H HN 0.444 nan 8.280 nan 0.000 0.556 100 T N -1.614 113.171 114.554 0.384 0.000 2.804 100 T HA 0.708 5.056 4.350 -0.002 0.000 0.290 100 T C -0.556 174.103 174.700 -0.068 0.000 1.099 100 T CA -0.852 61.399 62.100 0.251 0.000 1.011 100 T CB 1.243 70.230 68.868 0.197 0.000 1.291 100 T HN 0.392 nan 8.240 nan 0.000 0.523 101 I N 1.830 122.192 120.570 -0.347 0.000 2.410 101 I HA 0.362 4.531 4.170 -0.002 0.000 0.286 101 I C -0.943 174.853 176.117 -0.534 0.000 1.009 101 I CA -0.851 60.086 61.300 -0.605 0.000 1.111 101 I CB 1.480 38.829 38.000 -1.086 0.000 1.262 101 I HN 0.797 nan 8.210 nan 0.000 0.443 102 H N 6.614 125.424 119.070 -0.432 0.000 2.519 102 H HA 0.490 5.045 4.556 -0.001 0.000 0.316 102 H C -1.585 173.496 175.328 -0.412 0.000 1.065 102 H CA -0.411 55.418 56.048 -0.365 0.000 1.264 102 H CB 0.784 30.381 29.762 -0.274 0.000 1.413 102 H HN 0.296 nan 8.280 nan 0.000 0.465 103 F N 3.779 123.257 119.950 -0.787 0.000 2.394 103 F HA 0.219 4.744 4.527 -0.002 0.000 0.340 103 F C 0.759 176.242 175.800 -0.528 0.000 1.105 103 F CA -0.389 57.270 58.000 -0.569 0.000 1.124 103 F CB 0.879 39.462 39.000 -0.694 0.000 1.145 103 F HN 0.557 nan 8.300 nan 0.000 0.505 104 H N 2.491 121.463 119.070 -0.163 0.000 2.864 104 H HA 0.515 5.069 4.556 -0.002 0.000 0.281 104 H C 0.419 175.702 175.328 -0.076 0.000 1.093 104 H CA -0.008 55.993 56.048 -0.079 0.000 1.453 104 H CB 0.465 30.265 29.762 0.063 0.000 1.462 104 H HN 0.865 nan 8.280 nan 0.000 0.480 105 G N 1.702 110.388 108.800 -0.190 0.000 2.336 105 G HA2 0.043 4.002 3.960 -0.002 0.000 0.300 105 G HA3 0.043 4.002 3.960 -0.002 0.000 0.300 105 G C -1.511 173.123 174.900 -0.442 0.000 1.375 105 G CA -0.933 43.984 45.100 -0.305 0.000 0.885 105 G HN 0.423 nan 8.290 nan 0.000 0.599 106 V N 2.074 121.780 119.914 -0.347 0.000 2.461 106 V HA 0.697 4.816 4.120 -0.002 0.000 0.275 106 V C 0.323 176.244 176.094 -0.289 0.000 1.047 106 V CA 0.242 62.329 62.300 -0.356 0.000 0.955 106 V CB 0.459 32.174 31.823 -0.180 0.000 0.988 106 V HN 1.244 nan 8.190 nan 0.000 0.471 107 H N 2.722 121.717 119.070 -0.126 0.000 2.967 107 H HA 0.639 5.193 4.556 -0.003 0.000 0.318 107 H C -0.618 174.709 175.328 -0.001 0.000 1.375 107 H CA -1.258 54.754 56.048 -0.059 0.000 1.132 107 H CB 0.732 30.389 29.762 -0.175 0.000 1.848 107 H HN 0.409 nan 8.280 nan 0.000 0.524 108 R N -0.242 120.416 120.500 0.265 0.000 2.694 108 R HA 0.446 4.784 4.340 -0.002 0.000 0.268 108 R C 1.000 177.440 176.300 0.232 0.000 1.061 108 R CA 0.251 56.463 56.100 0.188 0.000 1.133 108 R CB 0.594 30.982 30.300 0.147 0.000 1.020 108 R HN 0.818 nan 8.270 nan 0.000 0.475 109 A N 1.276 124.182 122.820 0.143 0.000 1.978 109 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 109 A C 2.001 179.647 177.584 0.102 0.000 1.170 109 A CA 2.124 54.230 52.037 0.115 0.000 0.636 109 A CB -0.837 18.198 19.000 0.058 0.000 0.810 109 A HN 0.904 nan 8.150 nan 0.000 0.448 110 T N -3.505 111.112 114.554 0.105 0.000 3.035 110 T HA 0.039 4.388 4.350 -0.002 0.000 0.268 110 T C 1.205 176.000 174.700 0.157 0.000 1.109 110 T CA 1.064 63.223 62.100 0.098 0.000 1.119 110 T CB -0.154 68.777 68.868 0.106 0.000 0.900 110 T HN 0.224 nan 8.240 nan 0.000 0.503 111 M N 1.309 121.026 119.600 0.196 0.000 2.475 111 M HA 0.323 4.802 4.480 -0.002 0.000 0.261 111 M C 0.872 177.210 176.300 0.064 0.000 1.177 111 M CA -0.076 55.389 55.300 0.275 0.000 0.979 111 M CB 0.001 32.770 32.600 0.282 0.000 1.482 111 M HN 0.198 nan 8.290 nan 0.000 0.484 112 D N 0.382 120.812 120.400 0.051 0.000 2.348 112 D HA 0.143 4.782 4.640 -0.002 0.000 0.211 112 D C 1.385 177.746 176.300 0.103 0.000 0.998 112 D CA 1.105 55.115 54.000 0.016 0.000 0.873 112 D CB 0.377 41.268 40.800 0.152 0.000 0.925 112 D HN 0.501 nan 8.370 nan 0.000 0.524 113 G N 0.326 109.224 108.800 0.162 0.000 2.198 113 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 113 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 113 G C 0.193 175.108 174.900 0.024 0.000 1.025 113 G CA 0.680 45.873 45.100 0.156 0.000 0.769 113 G HN 0.354 nan 8.290 nan 0.000 0.507 114 T N 1.820 116.341 114.554 -0.055 0.000 2.758 114 T HA 0.526 4.874 4.350 -0.002 0.000 0.285 114 T C -2.268 172.406 174.700 -0.043 0.000 0.981 114 T CA -1.055 60.968 62.100 -0.129 0.000 0.965 114 T CB 2.184 70.902 68.868 -0.250 0.000 0.927 114 T HN 0.031 nan 8.240 nan 0.000 0.448 115 P HA 0.200 nan 4.420 nan 0.000 0.262 115 P C 1.093 178.385 177.300 -0.014 0.000 1.182 115 P CA 0.987 64.085 63.100 -0.003 0.000 0.761 115 P CB 0.309 32.018 31.700 0.016 0.000 0.795 116 G N 2.659 111.445 108.800 -0.023 0.000 2.234 116 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.235 116 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.235 116 G C 0.038 174.922 174.900 -0.025 0.000 0.997 116 G CA -0.337 44.751 45.100 -0.020 0.000 0.623 116 G HN 0.497 nan 8.290 nan 0.000 0.514 117 I N 1.411 121.961 120.570 -0.035 0.000 2.362 117 I HA 0.534 4.703 4.170 -0.002 0.000 0.289 117 I C 1.425 177.513 176.117 -0.047 0.000 0.994 117 I CA -0.061 61.220 61.300 -0.031 0.000 1.158 117 I CB 1.154 39.138 38.000 -0.025 0.000 1.315 117 I HN 0.761 nan 8.210 nan 0.000 0.451 118 G N 4.805 113.582 108.800 -0.038 0.000 2.611 118 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.301 118 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.301 118 G C 1.029 175.857 174.900 -0.120 0.000 1.233 118 G CA 0.626 45.692 45.100 -0.057 0.000 0.993 118 G HN 0.845 nan 8.290 nan 0.000 0.553 119 A N -0.075 122.587 122.820 -0.263 0.000 1.978 119 A HA 0.405 4.724 4.320 -0.002 0.000 0.220 119 A C 3.118 180.550 177.584 -0.254 0.000 1.170 119 A CA 2.594 54.406 52.037 -0.375 0.000 0.636 119 A CB -1.138 17.261 19.000 -1.000 0.000 0.810 119 A HN 2.982 nan 8.150 nan 0.000 0.448 120 G N -0.996 107.677 108.800 -0.211 0.000 2.596 120 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.295 120 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.295 120 G C 0.343 175.211 174.900 -0.054 0.000 1.240 120 G CA 0.268 45.310 45.100 -0.096 0.000 0.985 120 G HN 1.148 nan 8.290 nan 0.000 0.555 121 S N 1.000 116.689 115.700 -0.019 0.000 2.544 121 S HA 0.364 4.833 4.470 -0.002 0.000 0.290 121 S C 0.618 175.234 174.600 0.026 0.000 1.276 121 S CA -0.115 58.095 58.200 0.015 0.000 1.075 121 S CB 0.492 63.686 63.200 -0.011 0.000 0.849 121 S HN 0.569 nan 8.310 nan 0.000 0.494 122 I N 3.308 123.947 120.570 0.114 0.000 2.291 122 I HA 0.283 4.451 4.170 -0.002 0.000 0.290 122 I C 0.888 177.040 176.117 0.059 0.000 1.050 122 I CA -0.802 60.572 61.300 0.123 0.000 1.245 122 I CB -0.389 37.791 38.000 0.301 0.000 1.405 122 I HN 0.636 nan 8.210 nan 0.000 0.478 123 A N 9.488 132.311 122.820 0.005 0.000 2.406 123 A HA 0.432 4.751 4.320 -0.002 0.000 0.243 123 A C -2.202 175.357 177.584 -0.041 0.000 1.082 123 A CA -0.885 51.133 52.037 -0.031 0.000 0.786 123 A CB -0.616 18.365 19.000 -0.031 0.000 1.029 123 A HN 0.486 nan 8.150 nan 0.000 0.495 124 P HA 0.239 nan 4.420 nan 0.000 0.263 124 P C 0.943 178.214 177.300 -0.049 0.000 1.195 124 P CA 1.954 65.017 63.100 -0.061 0.000 0.762 124 P CB 0.520 32.172 31.700 -0.081 0.000 0.799 125 G N 1.461 110.231 108.800 -0.050 0.000 2.217 125 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.246 125 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.246 125 G C 0.155 175.027 174.900 -0.046 0.000 0.990 125 G CA -0.363 44.711 45.100 -0.044 0.000 0.627 125 G HN 0.506 nan 8.290 nan 0.000 0.522 126 Q N 0.381 120.151 119.800 -0.049 0.000 2.212 126 Q HA 0.763 5.102 4.340 -0.002 0.000 0.238 126 Q C -0.167 175.797 176.000 -0.059 0.000 0.955 126 Q CA -0.023 55.760 55.803 -0.032 0.000 0.906 126 Q CB 1.699 30.433 28.738 -0.007 0.000 1.215 126 Q HN 0.284 nan 8.270 nan 0.000 0.478 127 S N 0.234 115.931 115.700 -0.004 0.000 2.599 127 S HA 0.789 5.258 4.470 -0.002 0.000 0.287 127 S C -1.445 173.252 174.600 0.161 0.000 1.105 127 S CA -0.560 57.649 58.200 0.015 0.000 0.899 127 S CB 1.360 64.561 63.200 0.003 0.000 1.100 127 S HN 0.479 nan 8.310 nan 0.000 0.482 128 F N 0.897 120.844 119.950 -0.004 0.000 2.635 128 F HA 0.424 4.950 4.527 -0.002 0.000 0.314 128 F C -1.069 174.666 175.800 -0.108 0.000 1.119 128 F CA -0.190 57.763 58.000 -0.079 0.000 1.000 128 F CB 1.440 40.342 39.000 -0.164 0.000 1.278 128 F HN 0.453 nan 8.300 nan 0.000 0.446 129 T N 5.401 119.348 114.554 -1.013 0.000 2.753 129 T HA 0.320 4.668 4.350 -0.002 0.000 0.297 129 T C -1.023 173.103 174.700 -0.956 0.000 0.981 129 T CA -0.083 61.584 62.100 -0.723 0.000 0.956 129 T CB -0.161 68.444 68.868 -0.438 0.000 0.936 129 T HN 0.320 nan 8.240 nan 0.000 0.463 130 Y N 2.479 122.575 120.300 -0.341 0.000 2.480 130 Y HA 0.254 4.803 4.550 -0.003 0.000 0.341 130 Y C 1.168 176.786 175.900 -0.470 0.000 1.031 130 Y CA -0.306 57.682 58.100 -0.187 0.000 1.295 130 Y CB 0.400 38.885 38.460 0.040 0.000 1.162 130 Y HN 0.515 nan 8.280 nan 0.000 0.523 131 E N 5.096 125.161 120.200 -0.224 0.000 2.176 131 E HA 0.526 4.875 4.350 -0.002 0.000 0.267 131 E C -1.315 175.195 176.600 -0.149 0.000 0.893 131 E CA -0.629 55.569 56.400 -0.337 0.000 0.761 131 E CB 1.510 31.086 29.700 -0.206 0.000 1.133 131 E HN 0.515 nan 8.360 nan 0.000 0.409 132 F N -0.635 119.263 119.950 -0.088 0.000 2.858 132 F HA 0.416 4.942 4.527 -0.003 0.000 0.319 132 F C -1.018 174.771 175.800 -0.019 0.000 1.166 132 F CA -1.360 56.618 58.000 -0.035 0.000 0.899 132 F CB 0.602 39.592 39.000 -0.016 0.000 1.332 132 F HN 0.053 nan 8.300 nan 0.000 0.461 133 D N 0.830 121.411 120.400 0.302 0.000 2.253 133 D HA 0.505 5.144 4.640 -0.002 0.000 0.249 133 D C -0.294 176.202 176.300 0.326 0.000 1.049 133 D CA -0.183 53.944 54.000 0.212 0.000 0.929 133 D CB 1.799 42.676 40.800 0.129 0.000 1.176 133 D HN 0.906 nan 8.370 nan 0.000 0.437 134 A N 1.355 124.328 122.820 0.256 0.000 2.666 134 A HA 0.433 4.751 4.320 -0.002 0.000 0.301 134 A C 0.229 177.903 177.584 0.150 0.000 1.470 134 A CA 0.167 52.372 52.037 0.280 0.000 1.159 134 A CB -0.335 18.785 19.000 0.200 0.000 1.116 134 A HN 0.324 nan 8.150 nan 0.000 0.548 135 T N 3.579 118.209 114.554 0.128 0.000 3.012 135 T HA 0.588 4.937 4.350 -0.002 0.000 0.330 135 T C -3.204 171.459 174.700 -0.062 0.000 1.321 135 T CA -1.078 61.045 62.100 0.040 0.000 1.067 135 T CB 1.702 70.594 68.868 0.040 0.000 1.235 135 T HN 0.342 nan 8.240 nan 0.000 0.479 136 P HA 0.392 nan 4.420 nan 0.000 0.276 136 P C -0.195 177.130 177.300 0.042 0.000 1.261 136 P CA -0.631 62.430 63.100 -0.064 0.000 0.800 136 P CB 0.295 31.895 31.700 -0.166 0.000 1.066 137 F N -0.832 119.127 119.950 0.015 0.000 2.506 137 F HA 0.569 5.097 4.527 0.002 0.000 0.351 137 F C 0.537 176.321 175.800 -0.027 0.000 1.136 137 F CA 0.243 58.221 58.000 -0.037 0.000 1.298 137 F CB -0.445 38.508 39.000 -0.078 0.000 1.145 137 F HN 0.759 nan 8.300 nan 0.000 0.593 138 G N 1.489 110.312 108.800 0.039 0.000 2.369 138 G HA2 0.321 4.279 3.960 -0.002 0.000 0.293 138 G HA3 0.321 4.279 3.960 -0.002 0.000 0.293 138 G C -1.557 172.943 174.900 -0.666 0.000 1.301 138 G CA -0.717 44.213 45.100 -0.283 0.000 0.913 138 G HN 0.822 nan 8.290 nan 0.000 0.540 139 T N 1.858 116.050 114.554 -0.604 0.000 2.743 139 T HA 0.715 5.063 4.350 -0.002 0.000 0.292 139 T C -0.209 174.149 174.700 -0.571 0.000 0.972 139 T CA -0.346 61.501 62.100 -0.421 0.000 0.967 139 T CB 0.603 69.470 68.868 -0.003 0.000 0.926 139 T HN 0.539 nan 8.240 nan 0.000 0.459 140 H N 2.021 121.054 119.070 -0.061 0.000 3.436 140 H HA 0.838 5.393 4.556 -0.002 0.000 0.312 140 H C -0.143 175.235 175.328 0.084 0.000 1.675 140 H CA -0.899 55.162 56.048 0.020 0.000 1.361 140 H CB 1.131 30.937 29.762 0.073 0.000 1.731 140 H HN 0.559 nan 8.280 nan 0.000 0.732 141 L N -1.588 119.814 121.223 0.298 0.000 2.765 141 L HA 0.617 4.956 4.340 -0.002 0.000 0.263 141 L C -1.768 175.172 176.870 0.117 0.000 1.068 141 L CA -1.292 53.610 54.840 0.103 0.000 0.903 141 L CB 2.172 44.153 42.059 -0.130 0.000 1.512 141 L HN 0.601 nan 8.230 nan 0.000 0.404 142 Y N -1.186 119.015 120.300 -0.165 0.000 2.581 142 Y HA 0.932 5.481 4.550 -0.003 0.000 0.345 142 Y C -0.785 175.028 175.900 -0.145 0.000 1.036 142 Y CA -0.701 57.102 58.100 -0.495 0.000 1.042 142 Y CB 1.371 39.022 38.460 -1.348 0.000 1.289 142 Y HN 0.974 nan 8.280 nan 0.000 0.471 143 H N -0.893 118.188 119.070 0.017 0.000 3.003 143 H HA 0.490 5.045 4.556 -0.002 0.000 0.327 143 H C -1.400 174.081 175.328 0.255 0.000 1.353 143 H CA -1.500 54.659 56.048 0.186 0.000 1.142 143 H CB 0.734 30.604 29.762 0.179 0.000 1.864 143 H HN 1.133 nan 8.280 nan 0.000 0.529 144 C N 1.451 121.017 119.300 0.445 0.000 2.679 144 C HA 0.120 4.579 4.460 -0.002 0.000 0.417 144 C C 0.811 176.032 174.990 0.385 0.000 1.302 144 C CA 0.298 59.531 59.018 0.358 0.000 1.973 144 C CB -0.632 27.324 27.740 0.360 0.000 2.715 144 C HN 1.010 nan 8.230 nan 0.000 0.628 145 H N 1.941 121.109 119.070 0.164 0.000 2.649 145 H HA 0.243 4.797 4.556 -0.002 0.000 0.258 145 H C 0.078 175.409 175.328 0.006 0.000 1.165 145 H CA -0.074 56.033 56.048 0.098 0.000 1.006 145 H CB 0.221 29.972 29.762 -0.018 0.000 1.743 145 H HN 0.780 nan 8.280 nan 0.000 0.609 146 Q N 1.686 121.468 119.800 -0.030 0.000 2.327 146 Q HA 0.143 4.482 4.340 -0.002 0.000 0.254 146 Q C -0.209 175.607 176.000 -0.308 0.000 0.952 146 Q CA -0.246 55.397 55.803 -0.266 0.000 0.884 146 Q CB 0.876 29.249 28.738 -0.608 0.000 1.224 146 Q HN 0.363 nan 8.270 nan 0.000 0.422 147 S N 4.459 120.071 115.700 -0.147 0.000 2.586 147 S HA 0.600 5.068 4.470 -0.002 0.000 0.274 147 S C -2.285 172.367 174.600 0.086 0.000 1.281 147 S CA -1.371 56.822 58.200 -0.012 0.000 1.035 147 S CB 0.664 63.874 63.200 0.018 0.000 0.962 147 S HN 0.631 nan 8.310 nan 0.000 0.512 148 P HA 0.116 nan 4.420 nan 0.000 0.271 148 P C 0.537 177.980 177.300 0.238 0.000 1.226 148 P CA -0.525 62.688 63.100 0.189 0.000 0.765 148 P CB 0.673 32.479 31.700 0.177 0.000 0.835 149 L N 4.235 125.512 121.223 0.091 0.000 2.141 149 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 149 L C 2.307 179.204 176.870 0.045 0.000 1.094 149 L CA 1.966 56.825 54.840 0.032 0.000 0.763 149 L CB -1.525 40.464 42.059 -0.116 0.000 0.908 149 L HN 0.469 nan 8.230 nan 0.000 0.437 150 A N 0.271 123.099 122.820 0.012 0.000 1.845 150 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 150 A C 0.058 177.621 177.584 -0.036 0.000 1.195 150 A CA 1.732 53.714 52.037 -0.092 0.000 0.616 150 A CB -1.992 16.951 19.000 -0.096 0.000 0.832 150 A HN 0.400 nan 8.150 nan 0.000 0.443 151 P HA -0.159 nan 4.420 nan 0.000 0.216 151 P C 1.114 178.389 177.300 -0.042 0.000 1.150 151 P CA 1.340 64.403 63.100 -0.061 0.000 0.837 151 P CB -0.299 31.323 31.700 -0.129 0.000 0.786 152 H N -1.371 117.837 119.070 0.230 0.000 2.491 152 H HA 0.021 4.575 4.556 -0.002 0.000 0.290 152 H C 1.940 177.420 175.328 0.253 0.000 1.050 152 H CA 1.008 57.301 56.048 0.408 0.000 1.309 152 H CB -0.169 29.814 29.762 0.367 0.000 1.392 152 H HN 0.220 nan 8.280 nan 0.000 0.554 153 I N -0.122 120.577 120.570 0.215 0.000 2.512 153 I HA -0.049 4.120 4.170 -0.002 0.000 0.247 153 I C 2.747 178.962 176.117 0.163 0.000 1.094 153 I CA 0.638 62.035 61.300 0.161 0.000 1.427 153 I CB -0.208 37.769 38.000 -0.038 0.000 1.149 153 I HN 0.041 nan 8.210 nan 0.000 0.438 154 A N 0.866 123.704 122.820 0.029 0.000 1.978 154 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 154 A C 2.162 179.842 177.584 0.160 0.000 1.170 154 A CA 1.447 53.509 52.037 0.042 0.000 0.636 154 A CB -0.374 18.645 19.000 0.033 0.000 0.810 154 A HN 0.230 nan 8.150 nan 0.000 0.448 155 K N -1.561 118.870 120.400 0.053 0.000 2.365 155 K HA 0.023 4.341 4.320 -0.002 0.000 0.199 155 K C 1.176 177.867 176.600 0.152 0.000 1.045 155 K CA 0.931 57.209 56.287 -0.015 0.000 0.962 155 K CB 0.004 32.063 32.500 -0.736 0.000 0.759 155 K HN 0.734 nan 8.250 nan 0.000 0.469 156 G N 0.453 109.271 108.800 0.030 0.000 2.370 156 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.174 156 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.174 156 G C -0.044 174.370 174.900 -0.809 0.000 1.002 156 G CA -0.614 44.269 45.100 -0.361 0.000 0.730 156 G HN 0.123 nan 8.290 nan 0.000 0.497 157 L N 2.290 123.264 121.223 -0.414 0.000 2.395 157 L HA 0.543 4.882 4.340 -0.002 0.000 0.268 157 L C 0.150 177.008 176.870 -0.020 0.000 1.223 157 L CA -0.582 53.983 54.840 -0.458 0.000 1.093 157 L CB -0.808 41.027 42.059 -0.374 0.000 1.349 157 L HN 0.400 nan 8.230 nan 0.000 0.427 158 Y N -0.338 120.018 120.300 0.093 0.000 2.641 158 Y HA 0.880 5.428 4.550 -0.003 0.000 0.333 158 Y C -0.196 175.479 175.900 -0.375 0.000 1.174 158 Y CA -1.405 56.634 58.100 -0.102 0.000 1.057 158 Y CB 1.216 39.593 38.460 -0.137 0.000 1.322 158 Y HN 0.156 nan 8.280 nan 0.000 0.457 159 G N -0.602 107.755 108.800 -0.737 0.000 2.559 159 G HA2 0.541 4.500 3.960 -0.002 0.000 0.291 159 G HA3 0.541 4.500 3.960 -0.002 0.000 0.291 159 G C -1.144 173.417 174.900 -0.566 0.000 1.424 159 G CA -0.342 44.356 45.100 -0.670 0.000 0.786 159 G HN 1.128 nan 8.290 nan 0.000 0.485 160 G N -1.329 107.387 108.800 -0.139 0.000 2.476 160 G HA2 0.562 4.520 3.960 -0.002 0.000 0.269 160 G HA3 0.562 4.520 3.960 -0.002 0.000 0.269 160 G C -1.250 173.828 174.900 0.296 0.000 1.195 160 G CA -0.306 44.818 45.100 0.039 0.000 0.843 160 G HN 1.008 nan 8.290 nan 0.000 0.545 161 F N 3.137 123.163 119.950 0.127 0.000 2.828 161 F HA 0.495 5.020 4.527 -0.003 0.000 0.355 161 F C -0.839 175.033 175.800 0.120 0.000 1.200 161 F CA -2.344 55.775 58.000 0.198 0.000 1.062 161 F CB 1.171 40.385 39.000 0.356 0.000 1.351 161 F HN 0.474 nan 8.300 nan 0.000 0.504 162 I N 5.737 126.260 120.570 -0.078 0.000 2.378 162 I HA 0.744 4.912 4.170 -0.002 0.000 0.291 162 I C -1.663 174.147 176.117 -0.513 0.000 0.992 162 I CA -0.620 60.489 61.300 -0.318 0.000 1.154 162 I CB 1.786 39.623 38.000 -0.273 0.000 1.315 162 I HN 0.200 nan 8.210 nan 0.000 0.448 163 V N 6.115 125.717 119.914 -0.520 0.000 2.326 163 V HA 0.390 4.509 4.120 -0.002 0.000 0.281 163 V C 0.056 175.963 176.094 -0.312 0.000 1.015 163 V CA -0.556 61.474 62.300 -0.450 0.000 0.823 163 V CB 0.827 32.484 31.823 -0.276 0.000 1.009 163 V HN 0.849 nan 8.190 nan 0.000 0.436 164 E N 8.382 128.287 120.200 -0.492 0.000 2.360 164 E HA 0.277 4.626 4.350 -0.002 0.000 0.269 164 E C -2.342 174.121 176.600 -0.228 0.000 1.022 164 E CA -1.581 54.650 56.400 -0.282 0.000 0.887 164 E CB 0.957 30.526 29.700 -0.218 0.000 0.990 164 E HN 0.398 nan 8.360 nan 0.000 0.426 165 P HA -0.068 nan 4.420 nan 0.000 0.267 165 P C -0.101 177.039 177.300 -0.267 0.000 1.200 165 P CA 0.124 62.901 63.100 -0.539 0.000 0.772 165 P CB 0.888 31.908 31.700 -1.133 0.000 0.855 166 K N 2.362 122.661 120.400 -0.167 0.000 2.059 166 K HA -0.234 4.085 4.320 -0.002 0.000 0.212 166 K C 1.742 178.294 176.600 -0.081 0.000 1.050 166 K CA 1.943 58.181 56.287 -0.083 0.000 0.927 166 K CB -0.156 32.322 32.500 -0.038 0.000 0.714 166 K HN 0.415 nan 8.250 nan 0.000 0.447 167 E N -0.691 119.442 120.200 -0.113 0.000 2.482 167 E HA 0.049 4.397 4.350 -0.002 0.000 0.196 167 E C 0.063 176.605 176.600 -0.097 0.000 1.047 167 E CA 0.361 56.708 56.400 -0.090 0.000 0.869 167 E CB 0.217 29.862 29.700 -0.091 0.000 0.836 167 E HN 0.518 nan 8.360 nan 0.000 0.520 168 G N 0.525 109.246 108.800 -0.132 0.000 2.758 168 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.686 168 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.686 168 G C -0.769 174.041 174.900 -0.150 0.000 1.389 168 G CA -0.499 44.537 45.100 -0.106 0.000 0.845 168 G HN 0.186 nan 8.290 nan 0.000 0.572 169 R N 0.648 121.074 120.500 -0.124 0.000 2.532 169 R HA 0.520 4.859 4.340 -0.002 0.000 0.272 169 R C -2.036 174.210 176.300 -0.090 0.000 1.032 169 R CA -1.370 54.648 56.100 -0.136 0.000 1.089 169 R CB 0.339 30.555 30.300 -0.140 0.000 1.098 169 R HN 0.426 nan 8.270 nan 0.000 0.526 170 P HA -0.019 nan 4.420 nan 0.000 0.263 170 P C -2.342 174.929 177.300 -0.048 0.000 1.175 170 P CA -0.559 62.505 63.100 -0.059 0.000 0.761 170 P CB -0.065 31.602 31.700 -0.055 0.000 0.794 171 P HA 0.203 nan 4.420 nan 0.000 0.271 171 P C -1.004 176.286 177.300 -0.016 0.000 1.216 171 P CA -0.112 62.973 63.100 -0.024 0.000 0.771 171 P CB 0.818 32.507 31.700 -0.018 0.000 0.864 172 A N 2.645 125.456 122.820 -0.014 0.000 2.312 172 A HA 0.358 4.676 4.320 -0.002 0.000 0.328 172 A C 0.930 178.522 177.584 0.013 0.000 1.158 172 A CA -0.557 51.482 52.037 0.002 0.000 0.821 172 A CB 0.484 19.484 19.000 -0.001 0.000 1.170 172 A HN 0.468 nan 8.150 nan 0.000 0.490 173 D N -0.007 120.413 120.400 0.034 0.000 2.194 173 D HA -0.000 4.638 4.640 -0.002 0.000 0.204 173 D C -0.478 175.853 176.300 0.052 0.000 0.964 173 D CA 1.423 55.449 54.000 0.043 0.000 0.846 173 D CB 0.397 41.233 40.800 0.059 0.000 0.962 173 D HN 0.548 nan 8.370 nan 0.000 0.490 174 D N 0.443 120.884 120.400 0.068 0.000 2.375 174 D HA 0.126 4.765 4.640 -0.002 0.000 0.241 174 D C -1.385 174.978 176.300 0.105 0.000 1.361 174 D CA -0.302 53.753 54.000 0.091 0.000 0.995 174 D CB 1.058 41.928 40.800 0.116 0.000 1.312 174 D HN -0.157 nan 8.370 nan 0.000 0.576 175 E N 3.584 123.842 120.200 0.098 0.000 2.175 175 E HA 0.619 4.967 4.350 -0.002 0.000 0.278 175 E C -0.406 176.388 176.600 0.323 0.000 0.969 175 E CA -0.577 55.900 56.400 0.129 0.000 0.796 175 E CB 0.987 30.676 29.700 -0.019 0.000 1.104 175 E HN 0.510 nan 8.360 nan 0.000 0.395 176 M N 2.072 121.923 119.600 0.419 0.000 2.618 176 M HA 0.597 5.076 4.480 -0.002 0.000 0.281 176 M C -1.657 174.928 176.300 0.475 0.000 1.267 176 M CA -1.196 54.378 55.300 0.458 0.000 0.845 176 M CB 1.936 34.677 32.600 0.235 0.000 1.732 176 M HN 0.290 nan 8.290 nan 0.000 0.461 177 V N 2.126 122.166 119.914 0.210 0.000 2.604 177 V HA 0.729 4.847 4.120 -0.002 0.000 0.305 177 V C -1.342 174.776 176.094 0.039 0.000 1.043 177 V CA -0.621 61.746 62.300 0.112 0.000 0.888 177 V CB 2.240 33.994 31.823 -0.115 0.000 0.995 177 V HN 0.966 nan 8.190 nan 0.000 0.429 178 M N 6.657 126.281 119.600 0.039 0.000 2.106 178 M HA 0.477 4.955 4.480 -0.002 0.000 0.288 178 M C -1.413 174.862 176.300 -0.042 0.000 0.941 178 M CA -0.567 54.736 55.300 0.004 0.000 0.934 178 M CB 1.975 34.597 32.600 0.037 0.000 1.551 178 M HN 0.397 nan 8.290 nan 0.000 0.437 179 V N 4.689 124.558 119.914 -0.075 0.000 2.347 179 V HA 0.447 4.566 4.120 -0.002 0.000 0.280 179 V C 0.047 176.007 176.094 -0.223 0.000 1.021 179 V CA -0.390 61.833 62.300 -0.128 0.000 0.847 179 V CB 1.401 33.171 31.823 -0.087 0.000 0.990 179 V HN 0.867 nan 8.190 nan 0.000 0.444 180 M N 6.368 125.801 119.600 -0.278 0.000 2.144 180 M HA 0.451 4.929 4.480 -0.002 0.000 0.356 180 M C -0.023 176.051 176.300 -0.377 0.000 1.217 180 M CA -0.100 54.964 55.300 -0.394 0.000 1.087 180 M CB 0.979 33.382 32.600 -0.329 0.000 1.609 180 M HN 0.863 nan 8.290 nan 0.000 0.467 181 N N 1.755 120.215 118.700 -0.399 0.000 3.102 181 N HA 0.840 5.578 4.740 -0.002 0.000 0.299 181 N C -1.128 174.110 175.510 -0.452 0.000 1.482 181 N CA -0.763 51.999 53.050 -0.479 0.000 0.785 181 N CB 1.327 39.475 38.487 -0.565 0.000 1.680 181 N HN 0.642 nan 8.380 nan 0.000 0.594 182 G N -1.909 106.525 108.800 -0.611 0.000 2.672 182 G HA2 0.604 4.563 3.960 -0.002 0.000 0.292 182 G HA3 0.604 4.563 3.960 -0.002 0.000 0.292 182 G C -2.127 172.255 174.900 -0.864 0.000 1.375 182 G CA -0.512 44.166 45.100 -0.703 0.000 0.890 182 G HN 0.359 nan 8.290 nan 0.000 0.476 183 Y N 0.478 120.528 120.300 -0.416 0.000 2.331 183 Y HA 0.408 4.957 4.550 -0.003 0.000 0.334 183 Y C 0.157 175.955 175.900 -0.170 0.000 0.960 183 Y CA -1.267 56.608 58.100 -0.375 0.000 1.130 183 Y CB 2.190 40.367 38.460 -0.471 0.000 1.164 183 Y HN 0.448 nan 8.280 nan 0.000 0.458 184 N N 1.940 120.717 118.700 0.127 0.000 2.558 184 N HA 0.073 4.811 4.740 -0.002 0.000 0.233 184 N C 0.685 176.330 175.510 0.225 0.000 1.038 184 N CA 0.023 53.115 53.050 0.070 0.000 0.934 184 N CB 0.913 39.373 38.487 -0.044 0.000 1.175 184 N HN 0.821 nan 8.380 nan 0.000 0.512 185 T N -1.019 113.653 114.554 0.197 0.000 3.031 185 T HA -0.051 4.298 4.350 -0.002 0.000 0.254 185 T C 0.727 175.482 174.700 0.091 0.000 1.060 185 T CA 0.512 62.753 62.100 0.235 0.000 1.135 185 T CB -0.063 68.984 68.868 0.298 0.000 0.896 185 T HN 0.427 nan 8.240 nan 0.000 0.472 186 D N 1.136 121.554 120.400 0.030 0.000 2.388 186 D HA 0.392 5.030 4.640 -0.002 0.000 0.221 186 D C 1.168 177.444 176.300 -0.040 0.000 1.133 186 D CA 0.107 54.104 54.000 -0.005 0.000 0.831 186 D CB -0.415 40.378 40.800 -0.011 0.000 0.962 186 D HN 0.643 nan 8.370 nan 0.000 0.502 187 G N -0.335 108.431 108.800 -0.057 0.000 2.645 187 G HA2 0.256 4.215 3.960 -0.002 0.000 0.246 187 G HA3 0.256 4.215 3.960 -0.002 0.000 0.246 187 G C 0.645 175.465 174.900 -0.133 0.000 1.322 187 G CA 0.234 45.282 45.100 -0.087 0.000 0.898 187 G HN 1.394 nan 8.290 nan 0.000 0.573 188 G N -1.704 107.024 108.800 -0.120 0.000 2.645 188 G HA2 0.131 4.090 3.960 -0.002 0.000 0.239 188 G HA3 0.131 4.090 3.960 -0.002 0.000 0.239 188 G C -0.007 174.738 174.900 -0.258 0.000 1.331 188 G CA 0.886 45.904 45.100 -0.137 0.000 0.890 188 G HN 1.589 nan 8.290 nan 0.000 0.572 189 D N 1.682 121.929 120.400 -0.255 0.000 2.643 189 D HA 0.355 4.993 4.640 -0.002 0.000 0.244 189 D C 0.019 176.046 176.300 -0.455 0.000 1.257 189 D CA 0.660 54.435 54.000 -0.373 0.000 0.831 189 D CB 0.226 40.999 40.800 -0.045 0.000 1.043 189 D HN 0.628 nan 8.370 nan 0.000 0.488 190 D N -1.140 118.966 120.400 -0.489 0.000 2.547 190 D HA 0.279 4.918 4.640 -0.002 0.000 0.231 190 D C -0.400 175.703 176.300 -0.328 0.000 1.099 190 D CA -0.735 53.088 54.000 -0.294 0.000 0.901 190 D CB 0.511 41.236 40.800 -0.125 0.000 1.478 190 D HN -0.268 nan 8.370 nan 0.000 0.471 191 N N -0.143 118.430 118.700 -0.212 0.000 2.509 191 N HA 0.317 5.056 4.740 -0.002 0.000 0.287 191 N C 0.057 175.385 175.510 -0.303 0.000 1.121 191 N CA -0.431 52.428 53.050 -0.317 0.000 0.977 191 N CB 1.626 39.752 38.487 -0.602 0.000 1.167 191 N HN 0.388 nan 8.380 nan 0.000 0.476 192 E N 0.351 120.347 120.200 -0.340 0.000 2.372 192 E HA 0.264 4.613 4.350 -0.002 0.000 0.201 192 E C -0.844 175.263 176.600 -0.821 0.000 0.938 192 E CA 0.568 56.676 56.400 -0.486 0.000 0.944 192 E CB 0.442 29.891 29.700 -0.419 0.000 0.937 192 E HN 0.396 nan 8.360 nan 0.000 0.495 193 F N -1.277 118.541 119.950 -0.219 0.000 2.629 193 F HA 0.546 5.072 4.527 -0.002 0.000 0.316 193 F C -0.850 174.690 175.800 -0.433 0.000 1.081 193 F CA -1.136 56.787 58.000 -0.128 0.000 0.954 193 F CB 1.391 40.388 39.000 -0.006 0.000 1.337 193 F HN -0.276 nan 8.300 nan 0.000 0.474 194 Y N -0.216 120.175 120.300 0.152 0.000 2.562 194 Y HA 0.637 5.185 4.550 -0.003 0.000 0.345 194 Y C -0.240 175.652 175.900 -0.013 0.000 1.045 194 Y CA -0.912 57.180 58.100 -0.013 0.000 1.028 194 Y CB 2.515 40.972 38.460 -0.005 0.000 1.297 194 Y HN 0.612 nan 8.280 nan 0.000 0.463 195 S N 0.006 115.720 115.700 0.024 0.000 2.615 195 S HA 0.781 5.250 4.470 -0.002 0.000 0.269 195 S C -1.685 172.737 174.600 -0.297 0.000 1.161 195 S CA -0.839 57.327 58.200 -0.057 0.000 0.817 195 S CB 1.140 64.355 63.200 0.026 0.000 1.131 195 S HN 1.003 nan 8.310 nan 0.000 0.467 196 V N 0.433 120.200 119.914 -0.246 0.000 2.417 196 V HA 0.693 4.812 4.120 -0.002 0.000 0.291 196 V C 0.022 176.152 176.094 0.059 0.000 1.024 196 V CA -0.609 61.542 62.300 -0.250 0.000 0.861 196 V CB 0.212 31.827 31.823 -0.347 0.000 0.985 196 V HN 1.051 nan 8.190 nan 0.000 0.436 197 N N 3.252 121.948 118.700 -0.007 0.000 2.782 197 N HA -0.178 4.561 4.740 -0.002 0.000 0.251 197 N C 1.073 176.562 175.510 -0.035 0.000 1.101 197 N CA 2.118 55.187 53.050 0.031 0.000 0.764 197 N CB -1.384 37.199 38.487 0.160 0.000 1.122 197 N HN 1.919 nan 8.380 nan 0.000 0.561 198 G N -2.495 106.280 108.800 -0.041 0.000 2.391 198 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.204 198 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.204 198 G C -0.578 174.309 174.900 -0.022 0.000 1.012 198 G CA 0.072 45.151 45.100 -0.034 0.000 0.651 198 G HN 0.265 nan 8.290 nan 0.000 0.494 199 L N 2.625 123.798 121.223 -0.084 0.000 2.343 199 L HA 0.612 4.951 4.340 -0.002 0.000 0.278 199 L C -2.286 174.568 176.870 -0.027 0.000 0.996 199 L CA -2.341 52.442 54.840 -0.094 0.000 0.831 199 L CB 1.596 43.574 42.059 -0.135 0.000 1.232 199 L HN -0.127 nan 8.230 nan 0.000 0.413 200 P HA 0.094 nan 4.420 nan 0.000 0.262 200 P C -0.166 177.146 177.300 0.021 0.000 1.182 200 P CA 0.317 63.347 63.100 -0.117 0.000 0.761 200 P CB 0.057 31.688 31.700 -0.116 0.000 0.795 201 F N -0.589 119.440 119.950 0.131 0.000 2.871 201 F HA -0.290 4.236 4.527 -0.002 0.000 0.326 201 F C 1.760 177.613 175.800 0.088 0.000 0.675 201 F CA 1.377 59.436 58.000 0.098 0.000 1.188 201 F CB -2.715 36.328 39.000 0.071 0.000 1.567 201 F HN 0.508 nan 8.300 nan 0.000 0.325 202 H N -0.281 118.835 119.070 0.077 0.000 2.321 202 H HA -0.192 4.362 4.556 -0.003 0.000 0.295 202 H C 1.816 177.142 175.328 -0.004 0.000 1.102 202 H CA 2.669 58.684 56.048 -0.056 0.000 1.266 202 H CB -0.388 29.127 29.762 -0.411 0.000 1.363 202 H HN 0.267 nan 8.280 nan 0.000 0.492 203 F N -0.639 119.429 119.950 0.197 0.000 2.802 203 F HA -0.023 4.503 4.527 -0.003 0.000 0.300 203 F C 1.960 177.860 175.800 0.167 0.000 1.168 203 F CA 0.109 58.210 58.000 0.168 0.000 1.433 203 F CB -0.122 39.048 39.000 0.282 0.000 1.115 203 F HN 0.249 nan 8.300 nan 0.000 0.582 204 M N -0.466 119.291 119.600 0.263 0.000 2.156 204 M HA -0.122 4.357 4.480 -0.002 0.000 0.264 204 M C 1.494 177.905 176.300 0.186 0.000 1.067 204 M CA 1.468 56.937 55.300 0.281 0.000 1.131 204 M CB -0.811 31.918 32.600 0.214 0.000 1.368 204 M HN 0.049 nan 8.290 nan 0.000 0.416 205 D N -0.984 119.404 120.400 -0.020 0.000 2.271 205 D HA 0.063 4.702 4.640 -0.002 0.000 0.206 205 D C -0.141 175.716 176.300 -0.738 0.000 0.967 205 D CA 0.688 54.469 54.000 -0.364 0.000 0.867 205 D CB 0.302 40.853 40.800 -0.415 0.000 0.960 205 D HN 0.244 nan 8.370 nan 0.000 0.509 206 F N 0.964 120.822 119.950 -0.153 0.000 2.564 206 F HA 0.336 4.862 4.527 -0.002 0.000 0.361 206 F C -2.374 173.495 175.800 0.116 0.000 1.161 206 F CA -2.258 55.670 58.000 -0.119 0.000 1.198 206 F CB 1.507 40.293 39.000 -0.355 0.000 1.424 206 F HN -0.353 nan 8.300 nan 0.000 0.517 207 P HA -0.016 nan 4.420 nan 0.000 0.267 207 P C -0.107 177.360 177.300 0.278 0.000 1.200 207 P CA -0.051 63.248 63.100 0.331 0.000 0.772 207 P CB 0.759 32.596 31.700 0.230 0.000 0.855 208 V N 4.326 124.311 119.914 0.118 0.000 2.450 208 V HA -0.041 4.078 4.120 -0.002 0.000 0.281 208 V C 0.898 177.011 176.094 0.032 0.000 1.019 208 V CA 0.491 62.745 62.300 -0.077 0.000 1.062 208 V CB -0.752 30.657 31.823 -0.691 0.000 0.979 208 V HN 0.424 nan 8.190 nan 0.000 0.477 209 K N 4.915 125.371 120.400 0.093 0.000 2.285 209 K HA 0.560 4.879 4.320 -0.002 0.000 0.286 209 K C -0.346 176.303 176.600 0.081 0.000 1.072 209 K CA -0.299 56.042 56.287 0.090 0.000 0.913 209 K CB 1.374 33.933 32.500 0.099 0.000 1.067 209 K HN 0.642 nan 8.250 nan 0.000 0.479 210 V N -0.340 119.599 119.914 0.041 0.000 3.141 210 V HA 0.554 4.673 4.120 -0.002 0.000 0.312 210 V C -0.862 175.227 176.094 -0.008 0.000 1.157 210 V CA -1.244 61.066 62.300 0.018 0.000 1.041 210 V CB 1.910 33.703 31.823 -0.049 0.000 1.071 210 V HN 0.631 nan 8.190 nan 0.000 0.441 211 K N 1.081 121.495 120.400 0.024 0.000 2.182 211 K HA 0.407 4.726 4.320 -0.002 0.000 0.262 211 K C -0.122 176.493 176.600 0.026 0.000 0.957 211 K CA -0.580 55.724 56.287 0.028 0.000 0.842 211 K CB 1.744 34.276 32.500 0.052 0.000 1.099 211 K HN 0.950 nan 8.250 nan 0.000 0.438 212 Q N 3.174 122.961 119.800 -0.022 0.000 2.304 212 Q HA -0.143 4.196 4.340 -0.002 0.000 0.301 212 Q C -0.548 175.382 176.000 -0.117 0.000 1.063 212 Q CA 0.947 56.665 55.803 -0.142 0.000 0.947 212 Q CB 0.200 28.776 28.738 -0.271 0.000 1.201 212 Q HN 0.886 nan 8.270 nan 0.000 0.389 213 H N 0.301 119.422 119.070 0.085 0.000 4.158 213 H HA -0.175 4.379 4.556 -0.003 0.000 0.150 213 H C -0.630 174.735 175.328 0.063 0.000 0.823 213 H CA 1.461 57.539 56.048 0.050 0.000 1.252 213 H CB -0.857 28.919 29.762 0.024 0.000 0.889 213 H HN 0.717 nan 8.280 nan 0.000 0.437 214 E N 1.224 121.528 120.200 0.174 0.000 2.392 214 E HA 0.171 4.520 4.350 -0.002 0.000 0.264 214 E C 0.403 177.083 176.600 0.133 0.000 1.024 214 E CA -0.521 55.959 56.400 0.135 0.000 0.903 214 E CB 0.804 30.573 29.700 0.115 0.000 0.963 214 E HN -0.007 nan 8.360 nan 0.000 0.432 215 L N 4.534 125.817 121.223 0.099 0.000 2.456 215 L HA 0.053 4.392 4.340 -0.002 0.000 0.277 215 L C -0.876 176.050 176.870 0.093 0.000 1.124 215 L CA 0.221 55.113 54.840 0.086 0.000 0.880 215 L CB 0.500 42.593 42.059 0.058 0.000 1.192 215 L HN 0.178 nan 8.230 nan 0.000 0.463 216 V N 6.616 126.596 119.914 0.110 0.000 2.394 216 V HA 0.487 4.606 4.120 -0.002 0.000 0.282 216 V C 0.211 176.345 176.094 0.068 0.000 1.031 216 V CA -0.670 61.703 62.300 0.122 0.000 0.881 216 V CB 1.390 33.338 31.823 0.209 0.000 0.982 216 V HN 0.743 nan 8.190 nan 0.000 0.451 217 R N 5.211 125.740 120.500 0.048 0.000 2.393 217 R HA 0.672 5.011 4.340 -0.002 0.000 0.315 217 R C -1.407 174.873 176.300 -0.033 0.000 0.952 217 R CA -0.525 55.557 56.100 -0.029 0.000 0.842 217 R CB 1.085 31.343 30.300 -0.070 0.000 1.163 217 R HN 0.721 nan 8.270 nan 0.000 0.450 218 I N 4.380 124.884 120.570 -0.110 0.000 2.389 218 I HA 0.265 4.434 4.170 -0.002 0.000 0.288 218 I C -0.147 175.856 176.117 -0.191 0.000 0.999 218 I CA -0.901 60.354 61.300 -0.075 0.000 1.129 218 I CB 1.673 39.618 38.000 -0.091 0.000 1.288 218 I HN 0.488 nan 8.210 nan 0.000 0.444 219 H N 6.690 125.797 119.070 0.062 0.000 2.761 219 H HA 0.266 4.820 4.556 -0.003 0.000 0.284 219 H C -0.734 174.591 175.328 -0.004 0.000 1.105 219 H CA -0.568 55.507 56.048 0.044 0.000 1.352 219 H CB 1.578 31.420 29.762 0.133 0.000 1.423 219 H HN 0.296 nan 8.280 nan 0.000 0.464 220 L N 5.860 127.095 121.223 0.021 0.000 2.265 220 L HA 0.391 4.730 4.340 -0.002 0.000 0.289 220 L C -0.777 176.101 176.870 0.013 0.000 1.033 220 L CA -0.324 54.497 54.840 -0.032 0.000 0.814 220 L CB 0.439 42.392 42.059 -0.176 0.000 1.203 220 L HN 0.424 nan 8.230 nan 0.000 0.423 221 I N 4.507 125.068 120.570 -0.014 0.000 2.436 221 I HA 0.367 4.536 4.170 -0.002 0.000 0.289 221 I C -0.520 175.544 176.117 -0.089 0.000 1.010 221 I CA -0.644 60.631 61.300 -0.042 0.000 1.098 221 I CB 1.800 39.763 38.000 -0.062 0.000 1.266 221 I HN 0.551 nan 8.210 nan 0.000 0.434 222 N N 5.288 123.941 118.700 -0.078 0.000 2.439 222 N HA 0.298 5.037 4.740 -0.002 0.000 0.249 222 N C 0.265 175.650 175.510 -0.210 0.000 1.003 222 N CA -0.491 52.492 53.050 -0.111 0.000 0.942 222 N CB 1.520 39.994 38.487 -0.021 0.000 1.115 222 N HN 0.477 nan 8.380 nan 0.000 0.505 223 V N 2.079 121.785 119.914 -0.347 0.000 3.427 223 V HA 0.375 4.494 4.120 -0.002 0.000 0.305 223 V C 0.564 176.378 176.094 -0.466 0.000 1.412 223 V CA -0.485 61.515 62.300 -0.500 0.000 1.086 223 V CB -0.550 30.726 31.823 -0.912 0.000 0.964 223 V HN 0.457 nan 8.190 nan 0.000 0.439 224 L N 2.514 123.540 121.223 -0.327 0.000 2.559 224 L HA 0.374 4.712 4.340 -0.002 0.000 0.274 224 L C 0.281 177.004 176.870 -0.245 0.000 1.205 224 L CA 0.818 55.494 54.840 -0.273 0.000 0.907 224 L CB 0.300 42.265 42.059 -0.156 0.000 1.153 224 L HN 0.570 nan 8.230 nan 0.000 0.490 225 E N 3.948 123.974 120.200 -0.291 0.000 2.250 225 E HA 0.350 4.699 4.350 -0.002 0.000 0.265 225 E C -0.070 176.379 176.600 -0.251 0.000 1.033 225 E CA 0.083 56.241 56.400 -0.403 0.000 0.888 225 E CB 0.491 29.790 29.700 -0.669 0.000 1.151 225 E HN 0.517 nan 8.360 nan 0.000 0.412 226 Y N -0.937 119.328 120.300 -0.058 0.000 2.736 226 Y HA -0.351 4.197 4.550 -0.002 0.000 0.480 226 Y C 0.247 176.156 175.900 0.016 0.000 1.192 226 Y CA 1.540 59.626 58.100 -0.025 0.000 2.762 226 Y CB -1.583 36.854 38.460 -0.039 0.000 1.005 226 Y HN 0.514 nan 8.280 nan 0.000 0.560 227 D N 3.931 124.440 120.400 0.182 0.000 2.390 227 D HA 0.132 4.771 4.640 -0.002 0.000 0.249 227 D C -1.358 175.028 176.300 0.143 0.000 1.144 227 D CA -0.274 53.845 54.000 0.200 0.000 0.880 227 D CB 1.065 42.015 40.800 0.250 0.000 1.182 227 D HN 0.229 nan 8.370 nan 0.000 0.451 228 P HA 0.085 nan 4.420 nan 0.000 0.225 228 P C 0.426 177.790 177.300 0.105 0.000 1.156 228 P CA 0.523 63.682 63.100 0.097 0.000 0.787 228 P CB 1.221 32.972 31.700 0.085 0.000 0.802 229 I N -1.252 119.418 120.570 0.166 0.000 2.841 229 I HA 0.389 4.558 4.170 -0.002 0.000 0.298 229 I C -1.431 174.859 176.117 0.288 0.000 1.304 229 I CA -0.899 60.501 61.300 0.166 0.000 1.019 229 I CB 2.490 40.555 38.000 0.108 0.000 1.282 229 I HN -0.279 nan 8.210 nan 0.000 0.432 230 N N 2.679 121.535 118.700 0.260 0.000 2.453 230 N HA 0.724 5.462 4.740 -0.002 0.000 0.290 230 N C -1.508 174.176 175.510 0.291 0.000 1.250 230 N CA -0.285 52.992 53.050 0.379 0.000 0.815 230 N CB 2.305 40.994 38.487 0.336 0.000 1.381 230 N HN 0.687 nan 8.380 nan 0.000 0.510 231 S N -0.433 115.475 115.700 0.347 0.000 2.638 231 S HA 0.736 5.205 4.470 -0.002 0.000 0.274 231 S C -1.523 173.308 174.600 0.386 0.000 1.157 231 S CA -0.799 57.561 58.200 0.267 0.000 0.826 231 S CB 1.691 64.964 63.200 0.120 0.000 1.139 231 S HN 0.416 nan 8.310 nan 0.000 0.474 232 F N 1.289 121.335 119.950 0.161 0.000 2.607 232 F HA 0.645 5.171 4.527 -0.002 0.000 0.322 232 F C -1.208 174.688 175.800 0.161 0.000 1.176 232 F CA -0.246 57.873 58.000 0.198 0.000 0.977 232 F CB 1.669 40.839 39.000 0.283 0.000 1.242 232 F HN 1.048 nan 8.300 nan 0.000 0.465 233 H N 5.979 124.785 119.070 -0.440 0.000 2.679 233 H HA 0.661 5.216 4.556 -0.002 0.000 0.360 233 H C -1.939 173.146 175.328 -0.406 0.000 1.105 233 H CA -0.870 55.012 56.048 -0.277 0.000 1.196 233 H CB 1.956 31.558 29.762 -0.268 0.000 1.636 233 H HN 0.724 nan 8.280 nan 0.000 0.531 234 I N 4.585 124.777 120.570 -0.629 0.000 2.406 234 I HA 0.263 4.431 4.170 -0.002 0.000 0.290 234 I C -0.687 175.133 176.117 -0.493 0.000 0.999 234 I CA -0.167 60.903 61.300 -0.383 0.000 1.124 234 I CB 0.774 38.769 38.000 -0.009 0.000 1.289 234 I HN 0.764 nan 8.210 nan 0.000 0.441 235 H N 6.088 124.979 119.070 -0.297 0.000 2.848 235 H HA 0.240 4.794 4.556 -0.002 0.000 0.341 235 H C 1.149 176.584 175.328 0.179 0.000 1.060 235 H CA 0.651 56.706 56.048 0.011 0.000 1.444 235 H CB 0.716 30.636 29.762 0.264 0.000 1.446 235 H HN 1.016 nan 8.280 nan 0.000 0.583 236 G N 3.086 112.041 108.800 0.259 0.000 2.175 236 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.265 236 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.265 236 G C -0.126 174.837 174.900 0.106 0.000 0.979 236 G CA 0.668 45.934 45.100 0.277 0.000 0.663 236 G HN 0.712 nan 8.290 nan 0.000 0.533 237 N N -1.496 117.195 118.700 -0.014 0.000 2.416 237 N HA 0.777 5.516 4.740 -0.002 0.000 0.276 237 N C -1.242 174.164 175.510 -0.173 0.000 1.261 237 N CA -0.645 52.339 53.050 -0.110 0.000 0.790 237 N CB 1.407 39.653 38.487 -0.401 0.000 1.554 237 N HN 0.025 nan 8.380 nan 0.000 0.481 238 F N 0.995 120.731 119.950 -0.357 0.000 2.563 238 F HA 0.621 5.146 4.527 -0.003 0.000 0.316 238 F C -0.860 174.651 175.800 -0.483 0.000 1.076 238 F CA -0.847 56.776 58.000 -0.630 0.000 0.921 238 F CB 1.255 39.648 39.000 -1.012 0.000 1.209 238 F HN 0.352 nan 8.300 nan 0.000 0.462 239 F N -1.187 118.578 119.950 -0.309 0.000 2.588 239 F HA 0.682 5.208 4.527 -0.002 0.000 0.314 239 F C -1.011 174.770 175.800 -0.032 0.000 1.069 239 F CA -1.362 56.579 58.000 -0.099 0.000 0.931 239 F CB 0.755 39.721 39.000 -0.057 0.000 1.260 239 F HN 0.372 nan 8.300 nan 0.000 0.465 240 H N 0.783 120.136 119.070 0.471 0.000 2.610 240 H HA 0.317 4.872 4.556 -0.002 0.000 0.336 240 H C -1.475 174.091 175.328 0.397 0.000 1.087 240 H CA 0.068 56.323 56.048 0.345 0.000 1.405 240 H CB 0.875 30.746 29.762 0.183 0.000 1.460 240 H HN 0.686 nan 8.280 nan 0.000 0.538 241 Y N 3.053 123.476 120.300 0.205 0.000 2.393 241 Y HA 0.298 4.847 4.550 -0.002 0.000 0.341 241 Y C -1.529 174.341 175.900 -0.050 0.000 0.988 241 Y CA -1.371 56.844 58.100 0.192 0.000 1.078 241 Y CB 0.678 39.295 38.460 0.261 0.000 1.203 241 Y HN 0.606 nan 8.280 nan 0.000 0.453 242 Y N 7.054 127.027 120.300 -0.546 0.000 2.555 242 Y HA 0.388 4.938 4.550 0.000 0.000 0.326 242 Y C -2.355 173.123 175.900 -0.704 0.000 0.984 242 Y CA -2.815 55.028 58.100 -0.428 0.000 1.298 242 Y CB 0.917 39.254 38.460 -0.204 0.000 1.094 242 Y HN 0.536 nan 8.280 nan 0.000 0.500 243 P HA -0.021 nan 4.420 nan 0.000 0.261 243 P C 0.552 177.776 177.300 -0.127 0.000 1.183 243 P CA 1.100 64.019 63.100 -0.301 0.000 0.761 243 P CB 0.561 32.248 31.700 -0.021 0.000 0.785 244 T N 1.474 115.977 114.554 -0.085 0.000 8.089 244 T HA -0.260 4.088 4.350 -0.002 0.000 0.315 244 T C 1.153 175.790 174.700 -0.105 0.000 2.025 244 T CA 1.439 63.510 62.100 -0.049 0.000 3.021 244 T CB -2.256 66.621 68.868 0.014 0.000 2.356 244 T HN 0.898 nan 8.240 nan 0.000 1.220 245 G N 0.338 109.083 108.800 -0.091 0.000 2.233 245 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.270 245 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.270 245 G C 0.790 175.696 174.900 0.009 0.000 1.011 245 G CA 1.417 46.491 45.100 -0.043 0.000 0.762 245 G HN 1.499 nan 8.290 nan 0.000 0.511 246 T N -3.103 111.413 114.554 -0.064 0.000 3.065 246 T HA 0.585 4.934 4.350 -0.002 0.000 0.252 246 T C 1.014 175.618 174.700 -0.160 0.000 1.099 246 T CA 0.683 62.626 62.100 -0.262 0.000 1.063 246 T CB 0.343 69.072 68.868 -0.232 0.000 0.948 246 T HN 0.399 nan 8.240 nan 0.000 0.506 247 M N 0.450 120.104 119.600 0.090 0.000 2.598 247 M HA 0.492 4.971 4.480 -0.002 0.000 0.317 247 M C 0.268 176.745 176.300 0.296 0.000 1.179 247 M CA -0.756 54.653 55.300 0.183 0.000 0.936 247 M CB 2.828 35.497 32.600 0.115 0.000 1.713 247 M HN -0.106 nan 8.290 nan 0.000 0.460 248 L N 0.291 121.668 121.223 0.257 0.000 2.529 248 L HA 0.118 4.457 4.340 -0.002 0.000 0.223 248 L C 0.874 177.910 176.870 0.277 0.000 1.113 248 L CA 0.352 55.308 54.840 0.194 0.000 0.861 248 L CB -0.139 41.976 42.059 0.094 0.000 1.012 248 L HN 0.769 nan 8.230 nan 0.000 0.461 249 T N -1.862 112.837 114.554 0.242 0.000 2.859 249 T HA 0.513 4.862 4.350 -0.002 0.000 0.281 249 T C -2.580 172.124 174.700 0.008 0.000 1.005 249 T CA -2.066 60.124 62.100 0.152 0.000 1.025 249 T CB 1.981 70.879 68.868 0.051 0.000 0.977 249 T HN -0.184 nan 8.240 nan 0.000 0.458 250 P HA 0.237 nan 4.420 nan 0.000 0.277 250 P C 0.683 177.849 177.300 -0.223 0.000 1.240 250 P CA -0.589 62.088 63.100 -0.706 0.000 0.798 250 P CB 1.349 32.573 31.700 -0.793 0.000 0.979 251 S N 0.139 115.750 115.700 -0.149 0.000 2.470 251 S HA 0.115 4.583 4.470 -0.002 0.000 0.222 251 S C 0.399 175.034 174.600 0.059 0.000 1.024 251 S CA 0.159 58.355 58.200 -0.005 0.000 0.931 251 S CB -0.135 63.088 63.200 0.038 0.000 0.791 251 S HN 0.555 nan 8.310 nan 0.000 0.513 252 E N -0.682 119.579 120.200 0.100 0.000 2.408 252 E HA 0.425 4.774 4.350 -0.002 0.000 0.275 252 E C -2.278 174.412 176.600 0.151 0.000 0.935 252 E CA -0.789 55.686 56.400 0.125 0.000 0.775 252 E CB 1.927 31.702 29.700 0.126 0.000 1.277 252 E HN 0.312 nan 8.360 nan 0.000 0.455 253 Y N 1.338 121.586 120.300 -0.086 0.000 2.332 253 Y HA 0.495 5.043 4.550 -0.003 0.000 0.326 253 Y C -0.840 174.968 175.900 -0.153 0.000 0.978 253 Y CA -0.064 57.888 58.100 -0.247 0.000 1.205 253 Y CB 1.560 39.824 38.460 -0.327 0.000 1.131 253 Y HN 0.522 nan 8.280 nan 0.000 0.462 254 T N 2.980 117.122 114.554 -0.687 0.000 2.711 254 T HA 0.253 4.602 4.350 -0.002 0.000 0.302 254 T C -0.636 173.213 174.700 -1.419 0.000 1.373 254 T CA -0.146 61.535 62.100 -0.697 0.000 1.000 254 T CB 1.100 69.696 68.868 -0.455 0.000 1.483 254 T HN 0.613 nan 8.240 nan 0.000 0.499 255 D N -0.369 119.280 120.400 -1.251 0.000 2.433 255 D HA 0.262 4.901 4.640 -0.002 0.000 0.211 255 D C 0.014 176.228 176.300 -0.144 0.000 1.114 255 D CA 0.015 53.426 54.000 -0.981 0.000 0.837 255 D CB 0.466 40.637 40.800 -1.048 0.000 0.984 255 D HN 0.385 nan 8.370 nan 0.000 0.505 256 T N 0.639 115.104 114.554 -0.149 0.000 2.991 256 T HA 0.588 4.937 4.350 -0.002 0.000 0.303 256 T C -0.634 174.111 174.700 0.076 0.000 1.015 256 T CA -0.734 61.431 62.100 0.108 0.000 1.007 256 T CB 1.553 70.376 68.868 -0.076 0.000 1.034 256 T HN 0.198 nan 8.240 nan 0.000 0.446 257 I N -0.117 120.566 120.570 0.189 0.000 2.934 257 I HA 0.940 5.109 4.170 -0.002 0.000 0.306 257 I C -0.201 175.929 176.117 0.022 0.000 1.110 257 I CA -1.022 60.273 61.300 -0.009 0.000 1.019 257 I CB 2.381 40.204 38.000 -0.294 0.000 1.227 257 I HN 0.578 nan 8.210 nan 0.000 0.434 258 S N 2.152 117.837 115.700 -0.025 0.000 2.566 258 S HA 0.821 5.289 4.470 -0.002 0.000 0.298 258 S C -0.949 173.677 174.600 0.044 0.000 1.083 258 S CA -0.700 57.523 58.200 0.039 0.000 0.978 258 S CB 1.711 64.928 63.200 0.028 0.000 1.073 258 S HN 0.761 nan 8.310 nan 0.000 0.491 259 Q N 1.119 120.972 119.800 0.089 0.000 2.284 259 Q HA 0.507 4.846 4.340 -0.002 0.000 0.269 259 Q C -0.498 175.555 176.000 0.088 0.000 1.026 259 Q CA -1.000 54.858 55.803 0.092 0.000 0.831 259 Q CB 2.385 31.182 28.738 0.099 0.000 1.322 259 Q HN 0.834 nan 8.270 nan 0.000 0.419 260 V N -0.413 119.544 119.914 0.072 0.000 3.385 260 V HA 0.271 4.390 4.120 -0.002 0.000 0.301 260 V C 0.238 176.348 176.094 0.028 0.000 1.082 260 V CA -0.789 61.545 62.300 0.057 0.000 1.085 260 V CB 1.007 32.862 31.823 0.053 0.000 1.152 260 V HN 0.872 nan 8.190 nan 0.000 0.465 261 Q N 0.526 120.324 119.800 -0.004 0.000 2.286 261 Q HA 0.350 4.689 4.340 -0.002 0.000 0.290 261 Q C 1.204 177.185 176.000 -0.032 0.000 1.049 261 Q CA 1.177 56.944 55.803 -0.060 0.000 0.923 261 Q CB 0.237 28.910 28.738 -0.109 0.000 1.183 261 Q HN 1.673 nan 8.270 nan 0.000 0.383 262 G N 2.737 111.495 108.800 -0.070 0.000 2.241 262 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.244 262 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.244 262 G C 0.028 174.924 174.900 -0.007 0.000 0.998 262 G CA 0.195 45.269 45.100 -0.043 0.000 0.621 262 G HN 0.623 nan 8.290 nan 0.000 0.519 263 Q N 0.649 120.466 119.800 0.029 0.000 2.354 263 Q HA 0.597 4.936 4.340 -0.002 0.000 0.244 263 Q C 0.667 176.701 176.000 0.055 0.000 0.969 263 Q CA 0.117 55.960 55.803 0.067 0.000 0.885 263 Q CB 0.801 29.597 28.738 0.097 0.000 1.241 263 Q HN 0.717 nan 8.270 nan 0.000 0.461 264 R N -0.593 119.963 120.500 0.093 0.000 2.712 264 R HA 0.777 5.115 4.340 -0.002 0.000 0.272 264 R C -1.332 175.036 176.300 0.113 0.000 1.032 264 R CA -0.518 55.633 56.100 0.086 0.000 0.874 264 R CB 0.861 31.173 30.300 0.020 0.000 1.256 264 R HN 0.761 nan 8.270 nan 0.000 0.468 265 G N 0.740 109.601 108.800 0.102 0.000 2.489 265 G HA2 0.463 4.422 3.960 -0.002 0.000 0.305 265 G HA3 0.463 4.422 3.960 -0.002 0.000 0.305 265 G C -1.653 173.214 174.900 -0.054 0.000 1.311 265 G CA -0.947 44.118 45.100 -0.059 0.000 0.813 265 G HN 0.429 nan 8.290 nan 0.000 0.480 266 I N 1.017 121.483 120.570 -0.173 0.000 2.404 266 I HA 0.454 4.622 4.170 -0.002 0.000 0.293 266 I C -0.353 175.788 176.117 0.038 0.000 0.992 266 I CA -0.719 60.493 61.300 -0.148 0.000 1.149 266 I CB 1.722 39.572 38.000 -0.251 0.000 1.315 266 I HN 0.214 nan 8.210 nan 0.000 0.446 267 L N 5.429 126.634 121.223 -0.031 0.000 2.329 267 L HA 0.649 4.987 4.340 -0.002 0.000 0.279 267 L C -0.624 176.278 176.870 0.053 0.000 1.014 267 L CA -0.736 54.119 54.840 0.026 0.000 0.814 267 L CB 1.532 43.298 42.059 -0.489 0.000 1.257 267 L HN 0.556 nan 8.230 nan 0.000 0.424 268 E N 4.343 124.690 120.200 0.245 0.000 2.234 268 E HA 0.745 5.093 4.350 -0.002 0.000 0.266 268 E C -1.220 175.522 176.600 0.237 0.000 0.877 268 E CA -0.622 55.901 56.400 0.204 0.000 0.758 268 E CB 3.081 32.936 29.700 0.258 0.000 1.170 268 E HN 0.562 nan 8.360 nan 0.000 0.415 269 L N -0.716 120.566 121.223 0.099 0.000 2.600 269 L HA 0.707 5.045 4.340 -0.002 0.000 0.257 269 L C -1.278 175.571 176.870 -0.034 0.000 1.048 269 L CA -1.220 53.632 54.840 0.020 0.000 0.869 269 L CB 2.125 44.083 42.059 -0.168 0.000 1.482 269 L HN 0.324 nan 8.230 nan 0.000 0.408 270 R N 0.960 121.424 120.500 -0.060 0.000 2.476 270 R HA 0.532 4.871 4.340 -0.002 0.000 0.305 270 R C -1.679 174.554 176.300 -0.110 0.000 0.965 270 R CA -0.450 55.653 56.100 0.004 0.000 0.867 270 R CB 1.975 32.323 30.300 0.081 0.000 1.176 270 R HN 0.451 nan 8.270 nan 0.000 0.447 271 F N 4.739 124.627 119.950 -0.102 0.000 2.466 271 F HA 0.162 4.687 4.527 -0.004 0.000 0.363 271 F C -0.957 174.707 175.800 -0.226 0.000 1.109 271 F CA -1.615 56.264 58.000 -0.202 0.000 1.161 271 F CB 0.858 39.719 39.000 -0.232 0.000 1.117 271 F HN 0.385 nan 8.300 nan 0.000 0.539 272 P HA -0.100 nan 4.420 nan 0.000 0.229 272 P C -0.681 176.299 177.300 -0.534 0.000 1.160 272 P CA 1.200 64.103 63.100 -0.329 0.000 0.777 272 P CB 0.244 31.664 31.700 -0.467 0.000 0.814 273 Y N 0.180 120.500 120.300 0.032 0.000 2.477 273 Y HA 0.459 5.008 4.550 -0.001 0.000 0.347 273 Y C -2.221 173.815 175.900 0.227 0.000 0.981 273 Y CA -3.270 54.911 58.100 0.135 0.000 1.033 273 Y CB 1.165 39.785 38.460 0.267 0.000 1.245 273 Y HN -0.202 nan 8.280 nan 0.000 0.455 274 P HA 0.501 nan 4.420 nan 0.000 0.274 274 P C 0.141 177.641 177.300 0.332 0.000 1.237 274 P CA 0.284 63.548 63.100 0.273 0.000 0.793 274 P CB 1.558 33.348 31.700 0.150 0.000 0.977 275 G N 0.521 109.453 108.800 0.219 0.000 2.316 275 G HA2 -0.023 3.935 3.960 -0.002 0.000 0.349 275 G HA3 -0.023 3.935 3.960 -0.002 0.000 0.349 275 G C -1.580 173.278 174.900 -0.070 0.000 1.274 275 G CA -0.853 44.246 45.100 -0.001 0.000 1.018 275 G HN 0.504 nan 8.290 nan 0.000 0.486 276 K N -0.198 120.017 120.400 -0.308 0.000 2.211 276 K HA 0.617 4.935 4.320 -0.002 0.000 0.275 276 K C -1.312 175.098 176.600 -0.316 0.000 1.024 276 K CA -0.186 55.978 56.287 -0.205 0.000 0.887 276 K CB 0.995 33.263 32.500 -0.387 0.000 1.084 276 K HN 0.271 nan 8.250 nan 0.000 0.463 277 F N 2.882 123.059 119.950 0.378 0.000 2.496 277 F HA 0.329 4.855 4.527 -0.002 0.000 0.341 277 F C 0.353 176.452 175.800 0.499 0.000 1.134 277 F CA -0.859 57.397 58.000 0.427 0.000 0.968 277 F CB 1.401 40.651 39.000 0.416 0.000 1.205 277 F HN 0.334 nan 8.300 nan 0.000 0.436 278 M N 5.062 124.854 119.600 0.321 0.000 2.252 278 M HA 0.299 4.777 4.480 -0.002 0.000 0.333 278 M C -0.998 175.323 176.300 0.034 0.000 1.111 278 M CA 0.364 55.563 55.300 -0.168 0.000 1.140 278 M CB 0.502 32.627 32.600 -0.790 0.000 1.538 278 M HN 0.643 nan 8.290 nan 0.000 0.448 279 F N 2.525 122.365 119.950 -0.183 0.000 2.588 279 F HA 0.802 5.328 4.527 -0.001 0.000 0.310 279 F C -1.158 174.404 175.800 -0.397 0.000 1.082 279 F CA -0.840 56.973 58.000 -0.312 0.000 0.929 279 F CB 1.125 40.091 39.000 -0.056 0.000 1.254 279 F HN 0.816 nan 8.300 nan 0.000 0.455 280 H N 0.686 119.239 119.070 -0.861 0.000 2.935 280 H HA 0.664 5.218 4.556 -0.002 0.000 0.297 280 H C -1.545 172.874 175.328 -1.514 0.000 1.423 280 H CA -1.095 54.110 56.048 -1.405 0.000 1.161 280 H CB 0.408 29.691 29.762 -0.799 0.000 1.841 280 H HN 0.996 nan 8.280 nan 0.000 0.506 281 A N 0.556 122.304 122.820 -1.787 0.000 2.511 281 A HA 0.075 4.394 4.320 -0.002 0.000 0.242 281 A C 0.473 177.878 177.584 -0.299 0.000 1.069 281 A CA -0.008 51.493 52.037 -0.893 0.000 0.763 281 A CB -0.229 18.369 19.000 -0.670 0.000 1.001 281 A HN 0.867 nan 8.150 nan 0.000 0.498 282 H N 1.120 120.058 119.070 -0.219 0.000 2.547 282 H HA 0.117 4.671 4.556 -0.002 0.000 0.274 282 H C 0.219 175.420 175.328 -0.211 0.000 1.024 282 H CA 0.659 56.621 56.048 -0.144 0.000 1.155 282 H CB -0.037 29.617 29.762 -0.180 0.000 1.344 282 H HN 0.637 nan 8.280 nan 0.000 0.598 283 K N 0.571 120.842 120.400 -0.215 0.000 2.264 283 K HA 0.099 4.417 4.320 -0.002 0.000 0.277 283 K C 0.858 177.195 176.600 -0.437 0.000 1.067 283 K CA -0.199 55.827 56.287 -0.436 0.000 0.900 283 K CB 0.935 32.872 32.500 -0.938 0.000 1.124 283 K HN -0.101 nan 8.250 nan 0.000 0.469 284 T N 2.778 117.149 114.554 -0.306 0.000 2.720 284 T HA -0.224 4.124 4.350 -0.002 0.000 0.268 284 T C 1.391 175.964 174.700 -0.212 0.000 1.037 284 T CA 1.742 63.696 62.100 -0.245 0.000 1.144 284 T CB -0.132 68.631 68.868 -0.175 0.000 0.864 284 T HN 0.807 nan 8.240 nan 0.000 0.444 285 E N 0.073 120.133 120.200 -0.233 0.000 2.097 285 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 285 E C 1.745 178.334 176.600 -0.018 0.000 1.000 285 E CA 1.257 57.596 56.400 -0.102 0.000 0.804 285 E CB -0.147 29.506 29.700 -0.078 0.000 0.740 285 E HN 0.451 nan 8.360 nan 0.000 0.454 286 F N 0.683 120.375 119.950 -0.430 0.000 2.163 286 F HA 0.068 4.593 4.527 -0.002 0.000 0.297 286 F C 2.530 178.143 175.800 -0.312 0.000 1.094 286 F CA 0.723 58.269 58.000 -0.756 0.000 1.290 286 F CB -1.472 37.087 39.000 -0.735 0.000 1.017 286 F HN 0.115 nan 8.300 nan 0.000 0.483 287 A N 0.206 122.968 122.820 -0.097 0.000 1.877 287 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 287 A C 2.059 179.635 177.584 -0.012 0.000 1.186 287 A CA 1.574 53.524 52.037 -0.146 0.000 0.620 287 A CB -0.815 17.984 19.000 -0.335 0.000 0.822 287 A HN 0.413 nan 8.150 nan 0.000 0.443 288 E N -0.673 119.543 120.200 0.026 0.000 2.478 288 E HA 0.038 4.386 4.350 -0.002 0.000 0.198 288 E C 0.651 177.456 176.600 0.342 0.000 1.046 288 E CA 0.311 56.813 56.400 0.169 0.000 0.870 288 E CB -0.066 29.677 29.700 0.070 0.000 0.818 288 E HN 0.579 nan 8.360 nan 0.000 0.527 289 L N -0.715 120.652 121.223 0.239 0.000 2.910 289 L HA 0.283 4.622 4.340 -0.002 0.000 0.252 289 L C 1.130 178.050 176.870 0.083 0.000 1.195 289 L CA 0.075 55.096 54.840 0.301 0.000 1.003 289 L CB 0.844 43.109 42.059 0.344 0.000 1.328 289 L HN 0.221 nan 8.230 nan 0.000 0.540 290 G N -1.143 107.346 108.800 -0.519 0.000 2.624 290 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.190 290 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.190 290 G C -0.019 174.647 174.900 -0.390 0.000 1.008 290 G CA -0.537 43.895 45.100 -1.113 0.000 0.731 290 G HN 0.356 nan 8.290 nan 0.000 0.478 291 W N 3.785 124.933 121.300 -0.254 0.000 1.518 291 W HA 0.637 5.296 4.660 -0.002 0.000 0.426 291 W C 0.221 176.636 176.519 -0.173 0.000 0.675 291 W CA -0.761 56.507 57.345 -0.129 0.000 1.936 291 W CB -0.258 29.200 29.460 -0.005 0.000 1.749 291 W HN 0.248 nan 8.180 nan 0.000 0.247 292 M N 2.966 122.663 119.600 0.161 0.000 2.465 292 M HA 0.828 5.307 4.480 -0.002 0.000 0.284 292 M C -0.728 175.452 176.300 -0.200 0.000 1.212 292 M CA -0.635 54.584 55.300 -0.135 0.000 0.910 292 M CB 1.947 34.448 32.600 -0.165 0.000 1.725 292 M HN 0.076 nan 8.290 nan 0.000 0.477 293 G N 1.181 109.629 108.800 -0.588 0.000 2.619 293 G HA2 0.783 4.742 3.960 -0.002 0.000 0.305 293 G HA3 0.783 4.742 3.960 -0.002 0.000 0.305 293 G C -2.431 172.218 174.900 -0.418 0.000 1.330 293 G CA -0.722 44.144 45.100 -0.391 0.000 0.789 293 G HN 0.616 nan 8.290 nan 0.000 0.487 294 F N -0.726 119.427 119.950 0.338 0.000 2.563 294 F HA 0.701 5.226 4.527 -0.003 0.000 0.316 294 F C -0.506 175.489 175.800 0.325 0.000 1.076 294 F CA -0.664 57.567 58.000 0.384 0.000 0.921 294 F CB 2.267 41.382 39.000 0.193 0.000 1.209 294 F HN 0.267 nan 8.300 nan 0.000 0.462 295 F N 1.008 121.247 119.950 0.480 0.000 2.394 295 F HA 0.398 4.923 4.527 -0.003 0.000 0.340 295 F C 0.125 176.022 175.800 0.162 0.000 1.105 295 F CA -0.544 57.544 58.000 0.147 0.000 1.124 295 F CB 1.289 40.217 39.000 -0.121 0.000 1.145 295 F HN 0.340 nan 8.300 nan 0.000 0.505 296 E N 2.647 122.975 120.200 0.214 0.000 2.114 296 E HA 0.435 4.783 4.350 -0.002 0.000 0.266 296 E C -1.593 175.045 176.600 0.064 0.000 0.896 296 E CA -0.465 56.010 56.400 0.125 0.000 0.750 296 E CB 1.037 30.783 29.700 0.077 0.000 1.121 296 E HN 0.347 nan 8.360 nan 0.000 0.413 297 V N 4.841 124.798 119.914 0.072 0.000 2.364 297 V HA 0.313 4.432 4.120 -0.002 0.000 0.272 297 V C 0.080 176.204 176.094 0.049 0.000 1.036 297 V CA -0.623 61.676 62.300 -0.002 0.000 0.880 297 V CB 0.941 32.773 31.823 0.016 0.000 0.991 297 V HN 0.801 nan 8.190 nan 0.000 0.460 298 S N 4.446 120.161 115.700 0.026 0.000 2.584 298 S HA 0.763 5.231 4.470 -0.002 0.000 0.273 298 S C 0.347 174.967 174.600 0.034 0.000 1.311 298 S CA -0.211 58.011 58.200 0.036 0.000 1.034 298 S CB 1.575 64.796 63.200 0.035 0.000 0.939 298 S HN 1.113 nan 8.310 nan 0.000 0.513 299 A N 0.000 122.846 122.820 0.043 0.000 2.254 299 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 299 A CA 0.000 52.063 52.037 0.043 0.000 0.836 299 A CB 0.000 19.035 19.000 0.058 0.000 0.831 299 A HN 0.000 nan 8.150 nan 0.000 0.486