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 3a9h_1_A DATA FIRST_RESID 33 DATA SEQUENCE EWKFKISEVA SDLEVPWSIA PLGGGRYLVT ERPGRLVLIS PSGKKLVASF DATA SEQUENCE DVANVGEAGL LGLALHPEFP KKSWVYLYAS YFAEGGHIRN RVIRGRLDGS DATA SEQUENCE TFKLKEVKTL IDGIPGAYIH NGGRIRFGPD GMLYITTGDA ADPRLAQDLS DATA SEQUENCE SLAGKILRVD EEGRPPADNP FPNSPIWSYG HRNPQGIDWH RASGVMVATE DATA SEQUENCE HGPVGHDEVN IILKGGNYGW PLATGKAGRG EFVDPVIDTG SETWAPSGAS DATA SEQUENCE FVHGDMFPGL RGWLLIACLR GSMLAAVNFG DNMEVRKIST FFKNVFGRLR DATA SEQUENCE DVVIDDDGGI LISTSNRDGR GSLRAGDDKI LKIVSEQH 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.740 176.600 0.234 0.000 1.382 33 E CA 0.000 56.495 56.400 0.158 0.000 0.976 33 E CB 0.000 29.759 29.700 0.098 0.000 0.812 34 W N 3.939 125.286 121.300 0.079 0.000 2.266 34 W HA 0.558 5.205 4.660 -0.021 0.000 0.317 34 W C -0.625 175.970 176.519 0.127 0.000 1.310 34 W CA -0.045 57.346 57.345 0.078 0.000 1.207 34 W CB 0.393 29.835 29.460 -0.029 0.000 1.199 34 W HN 0.535 nan 8.180 nan 0.000 0.544 35 K N 7.004 127.373 120.400 -0.051 0.000 2.345 35 K HA 0.812 5.120 4.320 -0.021 0.000 0.255 35 K C -1.758 174.660 176.600 -0.304 0.000 0.934 35 K CA -0.372 55.737 56.287 -0.297 0.000 0.801 35 K CB 0.981 33.416 32.500 -0.110 0.000 1.137 35 K HN 0.680 nan 8.250 nan 0.000 0.424 36 F N -1.929 117.797 119.950 -0.373 0.000 2.741 36 F HA 0.821 5.336 4.527 -0.020 0.000 0.311 36 F C -0.288 175.403 175.800 -0.181 0.000 1.149 36 F CA -1.225 56.596 58.000 -0.298 0.000 0.930 36 F CB 0.938 39.554 39.000 -0.639 0.000 1.312 36 F HN 0.627 nan 8.300 nan 0.000 0.450 37 K N 1.846 122.328 120.400 0.136 0.000 2.345 37 K HA 0.846 5.154 4.320 -0.021 0.000 0.255 37 K C -1.159 175.524 176.600 0.138 0.000 0.934 37 K CA -0.380 55.959 56.287 0.086 0.000 0.801 37 K CB 1.480 34.002 32.500 0.036 0.000 1.137 37 K HN 1.198 nan 8.250 nan 0.000 0.424 38 I N -0.130 120.505 120.570 0.108 0.000 2.389 38 I HA 0.683 4.840 4.170 -0.021 0.000 0.288 38 I C -0.068 176.033 176.117 -0.026 0.000 0.999 38 I CA -0.590 60.718 61.300 0.013 0.000 1.129 38 I CB 1.874 39.840 38.000 -0.057 0.000 1.288 38 I HN 0.575 nan 8.210 nan 0.000 0.444 39 S N 3.691 119.360 115.700 -0.052 0.000 2.664 39 S HA 0.512 4.969 4.470 -0.021 0.000 0.304 39 S C -0.460 174.073 174.600 -0.111 0.000 1.099 39 S CA -0.910 57.257 58.200 -0.056 0.000 1.003 39 S CB 1.909 65.096 63.200 -0.022 0.000 1.092 39 S HN 0.729 nan 8.310 nan 0.000 0.525 40 E N 0.795 120.935 120.200 -0.099 0.000 2.130 40 E HA 0.278 4.616 4.350 -0.021 0.000 0.284 40 E C 0.078 176.617 176.600 -0.103 0.000 1.018 40 E CA -0.464 55.861 56.400 -0.125 0.000 0.817 40 E CB 1.380 31.020 29.700 -0.100 0.000 1.078 40 E HN 0.427 nan 8.360 nan 0.000 0.396 41 V N 2.265 122.094 119.914 -0.142 0.000 2.878 41 V HA 0.089 4.197 4.120 -0.021 0.000 0.250 41 V C 0.448 176.479 176.094 -0.105 0.000 1.075 41 V CA 1.293 63.515 62.300 -0.131 0.000 1.096 41 V CB 0.122 31.787 31.823 -0.263 0.000 0.724 41 V HN 0.736 nan 8.190 nan 0.000 0.467 42 A N -0.728 122.020 122.820 -0.119 0.000 2.608 42 A HA 0.776 5.083 4.320 -0.021 0.000 0.292 42 A C -0.521 177.016 177.584 -0.078 0.000 1.066 42 A CA 0.231 52.220 52.037 -0.080 0.000 0.676 42 A CB 1.694 20.647 19.000 -0.078 0.000 1.277 42 A HN 0.346 nan 8.150 nan 0.000 0.413 43 S N -0.003 115.667 115.700 -0.049 0.000 2.705 43 S HA 0.631 5.088 4.470 -0.021 0.000 0.280 43 S C -0.766 173.820 174.600 -0.023 0.000 1.174 43 S CA 0.086 58.261 58.200 -0.043 0.000 0.823 43 S CB 1.148 64.325 63.200 -0.038 0.000 1.162 43 S HN 2.043 nan 8.310 nan 0.000 0.487 44 D N 0.458 120.848 120.400 -0.017 0.000 2.813 44 D HA -0.207 4.421 4.640 -0.021 0.000 0.218 44 D C -0.461 175.841 176.300 0.002 0.000 1.240 44 D CA 0.570 54.567 54.000 -0.004 0.000 0.644 44 D CB -1.658 39.143 40.800 0.001 0.000 0.966 44 D HN 0.528 nan 8.370 nan 0.000 0.398 45 L N -0.249 120.973 121.223 -0.001 0.000 2.439 45 L HA 0.297 4.625 4.340 -0.021 0.000 0.261 45 L C 1.134 178.017 176.870 0.023 0.000 1.153 45 L CA -0.431 54.416 54.840 0.012 0.000 0.808 45 L CB 0.901 42.963 42.059 0.005 0.000 1.126 45 L HN 0.098 nan 8.230 nan 0.000 0.460 46 E N 1.286 121.509 120.200 0.039 0.000 2.073 46 E HA 0.288 4.626 4.350 -0.021 0.000 0.269 46 E C -0.746 175.895 176.600 0.069 0.000 0.917 46 E CA -0.579 55.850 56.400 0.047 0.000 0.757 46 E CB 0.840 30.569 29.700 0.049 0.000 1.111 46 E HN 0.417 nan 8.360 nan 0.000 0.410 47 V N 4.800 124.752 119.914 0.064 0.000 5.957 47 V HA -0.176 3.932 4.120 -0.021 0.000 0.225 47 V C -2.175 173.993 176.094 0.123 0.000 0.661 47 V CA 0.554 62.909 62.300 0.092 0.000 0.571 47 V CB -1.560 30.347 31.823 0.140 0.000 0.361 47 V HN 0.763 nan 8.190 nan 0.000 0.495 48 P HA -0.005 nan 4.420 nan 0.000 0.264 48 P C 0.522 177.882 177.300 0.099 0.000 1.236 48 P CA 0.256 63.405 63.100 0.082 0.000 0.811 48 P CB 0.606 32.315 31.700 0.014 0.000 0.840 49 W N 3.798 125.103 121.300 0.008 0.000 2.481 49 W HA 0.063 4.711 4.660 -0.020 0.000 0.293 49 W C 0.711 177.231 176.519 0.002 0.000 1.201 49 W CA 1.061 58.408 57.345 0.005 0.000 1.328 49 W CB 0.629 30.095 29.460 0.010 0.000 1.112 49 W HN 0.218 nan 8.180 nan 0.000 0.546 50 S N -0.269 115.601 115.700 0.282 0.000 2.548 50 S HA 0.540 4.997 4.470 -0.021 0.000 0.276 50 S C -1.110 173.571 174.600 0.136 0.000 1.129 50 S CA -0.723 57.602 58.200 0.208 0.000 0.931 50 S CB 0.472 63.861 63.200 0.314 0.000 1.068 50 S HN -0.057 nan 8.310 nan 0.000 0.480 51 I N 3.211 123.840 120.570 0.098 0.000 2.406 51 I HA 0.659 4.817 4.170 -0.021 0.000 0.290 51 I C -0.116 176.082 176.117 0.135 0.000 0.999 51 I CA -0.797 60.563 61.300 0.100 0.000 1.124 51 I CB 1.876 39.904 38.000 0.047 0.000 1.289 51 I HN 0.704 nan 8.210 nan 0.000 0.441 52 A N 7.772 130.688 122.820 0.159 0.000 2.323 52 A HA 0.727 5.035 4.320 -0.021 0.000 0.305 52 A C -2.683 175.001 177.584 0.168 0.000 1.275 52 A CA -1.635 50.489 52.037 0.145 0.000 0.804 52 A CB 0.371 19.429 19.000 0.098 0.000 1.152 52 A HN 0.349 nan 8.150 nan 0.000 0.487 53 P HA 0.142 nan 4.420 nan 0.000 0.264 53 P C 0.397 177.710 177.300 0.021 0.000 1.193 53 P CA 0.180 63.351 63.100 0.118 0.000 0.763 53 P CB 0.646 32.430 31.700 0.140 0.000 0.810 54 L N 2.098 123.264 121.223 -0.095 0.000 2.590 54 L HA 0.326 4.653 4.340 -0.021 0.000 0.227 54 L C 1.050 177.914 176.870 -0.010 0.000 1.099 54 L CA 0.465 55.307 54.840 0.003 0.000 0.872 54 L CB -0.467 41.615 42.059 0.038 0.000 1.088 54 L HN 0.684 nan 8.230 nan 0.000 0.479 55 G N -0.801 107.934 108.800 -0.108 0.000 2.719 55 G HA2 0.144 4.091 3.960 -0.021 0.000 0.686 55 G HA3 0.144 4.091 3.960 -0.021 0.000 0.686 55 G C 0.479 175.317 174.900 -0.103 0.000 1.201 55 G CA -0.505 44.555 45.100 -0.067 0.000 0.768 55 G HN 0.528 nan 8.290 nan 0.000 0.629 56 G N -0.480 108.278 108.800 -0.071 0.000 2.221 56 G HA2 0.381 4.329 3.960 -0.021 0.000 0.265 56 G HA3 0.381 4.329 3.960 -0.021 0.000 0.265 56 G C 2.160 177.003 174.900 -0.095 0.000 1.041 56 G CA 1.053 46.120 45.100 -0.056 0.000 0.807 56 G HN 3.133 nan 8.290 nan 0.000 0.502 57 G N -1.520 107.184 108.800 -0.160 0.000 2.168 57 G HA2 -0.277 3.670 3.960 -0.021 0.000 0.257 57 G HA3 -0.277 3.670 3.960 -0.021 0.000 0.257 57 G C 0.491 175.220 174.900 -0.285 0.000 0.997 57 G CA 0.985 45.997 45.100 -0.147 0.000 0.708 57 G HN 1.048 nan 8.290 nan 0.000 0.520 58 R N -0.698 119.519 120.500 -0.471 0.000 2.474 58 R HA 0.676 5.004 4.340 -0.021 0.000 0.295 58 R C -0.859 175.025 176.300 -0.692 0.000 0.980 58 R CA -0.461 55.412 56.100 -0.378 0.000 0.934 58 R CB 0.994 31.174 30.300 -0.201 0.000 1.101 58 R HN 0.296 nan 8.270 nan 0.000 0.469 59 Y N 0.881 121.180 120.300 -0.002 0.000 2.470 59 Y HA 0.390 4.927 4.550 -0.021 0.000 0.341 59 Y C -0.055 175.858 175.900 0.022 0.000 1.021 59 Y CA -0.797 57.314 58.100 0.019 0.000 1.025 59 Y CB 1.700 40.168 38.460 0.014 0.000 1.266 59 Y HN 0.275 nan 8.280 nan 0.000 0.448 60 L N 3.687 125.020 121.223 0.184 0.000 2.312 60 L HA 0.778 5.105 4.340 -0.021 0.000 0.281 60 L C -0.748 176.214 176.870 0.153 0.000 1.070 60 L CA -0.851 54.079 54.840 0.150 0.000 0.805 60 L CB 1.139 43.272 42.059 0.122 0.000 1.174 60 L HN 0.416 nan 8.230 nan 0.000 0.434 61 V N 0.598 120.593 119.914 0.136 0.000 2.841 61 V HA 0.462 4.570 4.120 -0.021 0.000 0.310 61 V C -0.102 176.073 176.094 0.135 0.000 1.090 61 V CA -0.778 61.596 62.300 0.123 0.000 0.930 61 V CB 2.355 34.230 31.823 0.087 0.000 1.014 61 V HN 0.828 nan 8.190 nan 0.000 0.425 62 T N 0.363 115.009 114.554 0.152 0.000 2.875 62 T HA 0.694 5.032 4.350 -0.021 0.000 0.284 62 T C -0.556 174.242 174.700 0.164 0.000 0.995 62 T CA -0.738 61.458 62.100 0.160 0.000 1.060 62 T CB 1.584 70.546 68.868 0.156 0.000 0.967 62 T HN 0.684 nan 8.240 nan 0.000 0.476 63 E N 1.269 121.555 120.200 0.143 0.000 2.171 63 E HA 0.283 4.621 4.350 -0.021 0.000 0.271 63 E C 0.888 177.563 176.600 0.125 0.000 0.916 63 E CA -0.958 55.522 56.400 0.134 0.000 0.774 63 E CB 1.973 31.733 29.700 0.101 0.000 1.128 63 E HN 0.597 nan 8.360 nan 0.000 0.403 64 R N 3.093 123.681 120.500 0.147 0.000 2.117 64 R HA -0.126 4.202 4.340 -0.021 0.000 0.243 64 R C -0.926 175.401 176.300 0.045 0.000 1.143 64 R CA 1.623 57.778 56.100 0.093 0.000 0.968 64 R CB -0.856 29.545 30.300 0.167 0.000 0.863 64 R HN 0.351 nan 8.270 nan 0.000 0.444 65 P HA 0.000 nan 4.420 nan 0.000 0.231 65 P C 0.012 177.352 177.300 0.066 0.000 1.158 65 P CA 1.679 64.810 63.100 0.052 0.000 0.763 65 P CB 0.087 31.822 31.700 0.057 0.000 0.805 66 G N -0.445 108.410 108.800 0.092 0.000 2.245 66 G HA2 -0.096 3.852 3.960 -0.021 0.000 0.116 66 G HA3 -0.096 3.852 3.960 -0.021 0.000 0.116 66 G C -0.320 174.713 174.900 0.221 0.000 1.054 66 G CA -0.725 44.470 45.100 0.158 0.000 0.728 66 G HN 0.482 nan 8.290 nan 0.000 0.483 67 R N -0.402 120.214 120.500 0.194 0.000 2.651 67 R HA 0.803 5.130 4.340 -0.021 0.000 0.278 67 R C -1.320 175.101 176.300 0.201 0.000 1.010 67 R CA -1.257 54.955 56.100 0.186 0.000 0.896 67 R CB 1.971 32.330 30.300 0.098 0.000 1.211 67 R HN 0.185 nan 8.270 nan 0.000 0.456 68 L N 4.022 125.376 121.223 0.219 0.000 2.280 68 L HA 0.448 4.775 4.340 -0.021 0.000 0.287 68 L C -0.511 176.445 176.870 0.144 0.000 1.023 68 L CA -0.929 54.037 54.840 0.209 0.000 0.819 68 L CB 1.669 43.903 42.059 0.291 0.000 1.212 68 L HN 0.693 nan 8.230 nan 0.000 0.420 69 V N 3.416 123.404 119.914 0.122 0.000 2.581 69 V HA 0.519 4.626 4.120 -0.021 0.000 0.303 69 V C -0.589 175.559 176.094 0.090 0.000 1.041 69 V CA -0.971 61.384 62.300 0.091 0.000 0.907 69 V CB 2.015 33.880 31.823 0.069 0.000 0.994 69 V HN 0.685 nan 8.190 nan 0.000 0.442 70 L N 5.212 126.469 121.223 0.057 0.000 2.276 70 L HA 0.655 4.983 4.340 -0.021 0.000 0.286 70 L C -0.459 176.415 176.870 0.007 0.000 1.061 70 L CA 0.075 54.919 54.840 0.007 0.000 0.807 70 L CB 0.759 42.745 42.059 -0.121 0.000 1.177 70 L HN 0.715 nan 8.230 nan 0.000 0.429 71 I N 4.657 125.260 120.570 0.056 0.000 2.378 71 I HA 0.478 4.636 4.170 -0.021 0.000 0.291 71 I C -0.274 175.896 176.117 0.088 0.000 0.992 71 I CA -0.143 61.213 61.300 0.093 0.000 1.154 71 I CB 1.673 39.769 38.000 0.161 0.000 1.315 71 I HN 0.770 nan 8.210 nan 0.000 0.448 72 S N 5.110 120.832 115.700 0.037 0.000 2.632 72 S HA 0.582 5.039 4.470 -0.021 0.000 0.289 72 S C -2.294 172.328 174.600 0.037 0.000 1.115 72 S CA -1.398 56.807 58.200 0.008 0.000 0.889 72 S CB 1.839 65.005 63.200 -0.057 0.000 1.116 72 S HN 0.266 nan 8.310 nan 0.000 0.486 73 P HA -0.116 nan 4.420 nan 0.000 0.215 73 P C 1.850 179.159 177.300 0.016 0.000 1.157 73 P CA 1.691 64.811 63.100 0.034 0.000 0.868 73 P CB -0.175 31.540 31.700 0.024 0.000 0.788 74 S N -1.256 114.446 115.700 0.004 0.000 2.401 74 S HA -0.093 4.365 4.470 -0.021 0.000 0.236 74 S C 1.170 175.770 174.600 -0.000 0.000 1.058 74 S CA 1.987 60.186 58.200 -0.002 0.000 1.151 74 S CB -1.041 62.152 63.200 -0.011 0.000 1.049 74 S HN 0.376 nan 8.310 nan 0.000 0.432 75 G N -0.227 108.572 108.800 -0.002 0.000 2.393 75 G HA2 0.413 4.360 3.960 -0.021 0.000 0.264 75 G HA3 0.413 4.360 3.960 -0.021 0.000 0.264 75 G C -1.711 173.189 174.900 0.001 0.000 1.221 75 G CA -0.547 44.554 45.100 0.001 0.000 0.912 75 G HN 0.389 nan 8.290 nan 0.000 0.483 76 K N 0.887 121.288 120.400 0.002 0.000 2.358 76 K HA 0.522 4.830 4.320 -0.021 0.000 0.260 76 K C -1.257 175.346 176.600 0.005 0.000 0.956 76 K CA -0.637 55.654 56.287 0.006 0.000 0.834 76 K CB 1.495 34.002 32.500 0.011 0.000 1.102 76 K HN 0.381 nan 8.250 nan 0.000 0.431 77 K N 5.483 125.884 120.400 0.002 0.000 2.397 77 K HA 0.271 4.579 4.320 -0.021 0.000 0.253 77 K C -0.952 175.666 176.600 0.030 0.000 0.932 77 K CA -0.645 55.648 56.287 0.009 0.000 0.795 77 K CB 1.329 33.822 32.500 -0.010 0.000 1.159 77 K HN 0.685 nan 8.250 nan 0.000 0.424 78 L N 5.979 127.222 121.223 0.035 0.000 2.385 78 L HA 0.059 4.387 4.340 -0.021 0.000 0.281 78 L C 0.941 177.843 176.870 0.054 0.000 1.106 78 L CA -0.159 54.706 54.840 0.041 0.000 0.856 78 L CB 0.920 42.994 42.059 0.025 0.000 1.186 78 L HN 0.511 nan 8.230 nan 0.000 0.453 79 V N 5.024 124.987 119.914 0.080 0.000 2.535 79 V HA 0.174 4.282 4.120 -0.021 0.000 0.246 79 V C 0.761 176.882 176.094 0.045 0.000 1.045 79 V CA 1.167 63.533 62.300 0.111 0.000 1.058 79 V CB 0.013 31.943 31.823 0.179 0.000 0.689 79 V HN 0.853 nan 8.190 nan 0.000 0.461 80 A N -1.266 121.550 122.820 -0.008 0.000 2.594 80 A HA 0.701 5.009 4.320 -0.021 0.000 0.296 80 A C -0.756 176.658 177.584 -0.284 0.000 1.061 80 A CA -0.326 51.594 52.037 -0.195 0.000 0.689 80 A CB 1.524 20.382 19.000 -0.237 0.000 1.280 80 A HN 0.050 nan 8.150 nan 0.000 0.406 81 S N -0.045 115.375 115.700 -0.468 0.000 2.568 81 S HA 0.922 5.379 4.470 -0.021 0.000 0.302 81 S C -1.250 172.959 174.600 -0.651 0.000 1.082 81 S CA -0.212 57.781 58.200 -0.344 0.000 1.009 81 S CB 0.784 63.891 63.200 -0.155 0.000 1.069 81 S HN 0.495 nan 8.310 nan 0.000 0.500 82 F N 0.773 120.731 119.950 0.014 0.000 2.581 82 F HA 0.281 4.797 4.527 -0.020 0.000 0.311 82 F C -0.285 175.519 175.800 0.006 0.000 1.113 82 F CA -1.036 56.966 58.000 0.004 0.000 0.935 82 F CB 1.355 40.352 39.000 -0.006 0.000 1.232 82 F HN 0.401 nan 8.300 nan 0.000 0.445 83 D N 3.471 123.984 120.400 0.189 0.000 2.470 83 D HA 0.313 4.941 4.640 -0.021 0.000 0.226 83 D C -0.540 175.827 176.300 0.113 0.000 1.196 83 D CA 0.048 54.125 54.000 0.128 0.000 0.979 83 D CB 0.301 41.164 40.800 0.105 0.000 1.059 83 D HN 0.345 nan 8.370 nan 0.000 0.515 84 V N 0.561 120.520 119.914 0.074 0.000 2.966 84 V HA 0.812 4.920 4.120 -0.021 0.000 0.317 84 V C 0.371 176.384 176.094 -0.136 0.000 1.070 84 V CA -1.236 61.050 62.300 -0.023 0.000 1.008 84 V CB 1.394 33.190 31.823 -0.044 0.000 1.070 84 V HN 0.422 nan 8.190 nan 0.000 0.457 85 A N 2.163 124.752 122.820 -0.385 0.000 2.544 85 A HA 0.345 4.652 4.320 -0.021 0.000 0.301 85 A C 0.406 177.767 177.584 -0.372 0.000 1.368 85 A CA 0.065 51.635 52.037 -0.779 0.000 1.045 85 A CB -1.365 16.797 19.000 -1.397 0.000 1.129 85 A HN 0.944 nan 8.150 nan 0.000 0.540 86 N N 2.410 121.019 118.700 -0.152 0.000 3.229 86 N HA 0.340 5.068 4.740 -0.021 0.000 0.275 86 N C -1.199 174.269 175.510 -0.070 0.000 1.225 86 N CA 0.085 53.089 53.050 -0.076 0.000 1.119 86 N CB 0.424 38.911 38.487 0.000 0.000 1.392 86 N HN 0.330 nan 8.380 nan 0.000 0.520 87 V N 1.313 121.119 119.914 -0.180 0.000 2.932 87 V HA 0.739 4.846 4.120 -0.021 0.000 0.307 87 V C 0.936 176.805 176.094 -0.375 0.000 1.147 87 V CA 0.390 62.522 62.300 -0.279 0.000 0.951 87 V CB 1.124 32.721 31.823 -0.376 0.000 1.031 87 V HN 0.735 nan 8.190 nan 0.000 0.426 88 G N 5.300 113.943 108.800 -0.261 0.000 2.651 88 G HA2 -0.319 3.629 3.960 -0.021 0.000 0.315 88 G HA3 -0.319 3.629 3.960 -0.021 0.000 0.315 88 G C 0.467 175.346 174.900 -0.035 0.000 1.258 88 G CA 1.050 46.101 45.100 -0.083 0.000 1.002 88 G HN 0.966 nan 8.290 nan 0.000 0.551 89 E N 1.376 121.570 120.200 -0.010 0.000 2.479 89 E HA 0.494 4.831 4.350 -0.021 0.000 0.193 89 E C 1.214 177.818 176.600 0.007 0.000 1.049 89 E CA 0.213 56.643 56.400 0.050 0.000 0.870 89 E CB 0.361 30.116 29.700 0.091 0.000 0.944 89 E HN 0.746 nan 8.360 nan 0.000 0.492 90 A N 0.990 123.754 122.820 -0.094 0.000 2.302 90 A HA 0.719 5.027 4.320 -0.021 0.000 0.285 90 A C 0.640 178.123 177.584 -0.168 0.000 1.105 90 A CA 0.411 52.357 52.037 -0.153 0.000 0.816 90 A CB 0.771 19.633 19.000 -0.229 0.000 1.067 90 A HN 0.231 nan 8.150 nan 0.000 0.489 91 G N -0.880 107.800 108.800 -0.200 0.000 2.491 91 G HA2 0.423 4.370 3.960 -0.021 0.000 0.183 91 G HA3 0.423 4.370 3.960 -0.021 0.000 0.183 91 G C -1.549 173.231 174.900 -0.199 0.000 1.221 91 G CA -0.192 44.804 45.100 -0.173 0.000 0.996 91 G HN 1.428 nan 8.290 nan 0.000 0.474 92 L N 1.747 122.874 121.223 -0.160 0.000 2.265 92 L HA 0.773 5.101 4.340 -0.021 0.000 0.288 92 L C 0.317 177.016 176.870 -0.285 0.000 1.058 92 L CA -0.169 54.567 54.840 -0.173 0.000 0.809 92 L CB 0.447 42.470 42.059 -0.060 0.000 1.179 92 L HN 0.613 nan 8.230 nan 0.000 0.429 93 L N 3.241 124.224 121.223 -0.400 0.000 2.879 93 L HA 0.599 4.927 4.340 -0.021 0.000 0.209 93 L C 1.029 177.750 176.870 -0.249 0.000 1.461 93 L CA -0.340 53.959 54.840 -0.902 0.000 2.632 93 L CB -0.857 40.272 42.059 -1.549 0.000 2.474 93 L HN 0.650 nan 8.230 nan 0.000 0.919 94 G N 0.687 109.353 108.800 -0.223 0.000 2.614 94 G HA2 0.377 4.325 3.960 -0.021 0.000 0.239 94 G HA3 0.377 4.325 3.960 -0.021 0.000 0.239 94 G C -1.197 173.775 174.900 0.120 0.000 1.240 94 G CA 0.152 45.309 45.100 0.095 0.000 0.842 94 G HN 0.218 nan 8.290 nan 0.000 0.584 95 L N 0.621 121.940 121.223 0.159 0.000 2.482 95 L HA 0.804 5.132 4.340 -0.021 0.000 0.263 95 L C -0.478 176.497 176.870 0.175 0.000 0.957 95 L CA -0.565 54.369 54.840 0.157 0.000 0.836 95 L CB 1.920 44.070 42.059 0.151 0.000 1.324 95 L HN 1.044 nan 8.230 nan 0.000 0.406 96 A N 5.117 128.072 122.820 0.225 0.000 2.488 96 A HA 0.763 5.070 4.320 -0.021 0.000 0.298 96 A C -1.678 176.132 177.584 0.378 0.000 1.044 96 A CA -0.545 51.657 52.037 0.275 0.000 0.693 96 A CB 1.246 20.379 19.000 0.221 0.000 1.272 96 A HN 0.723 nan 8.150 nan 0.000 0.402 97 L N 3.246 124.626 121.223 0.261 0.000 2.312 97 L HA 0.322 4.650 4.340 -0.021 0.000 0.281 97 L C 0.848 177.886 176.870 0.281 0.000 1.070 97 L CA -0.861 54.076 54.840 0.162 0.000 0.805 97 L CB 0.861 42.822 42.059 -0.164 0.000 1.174 97 L HN 0.826 nan 8.230 nan 0.000 0.434 98 H N 4.695 123.951 119.070 0.311 0.000 3.038 98 H HA -0.018 4.526 4.556 -0.021 0.000 0.338 98 H C -1.807 173.383 175.328 -0.230 0.000 1.041 98 H CA -0.845 55.190 56.048 -0.022 0.000 1.394 98 H CB 1.435 31.415 29.762 0.363 0.000 1.357 98 H HN 0.361 nan 8.280 nan 0.000 0.600 99 P HA -0.116 nan 4.420 nan 0.000 0.220 99 P C 0.506 177.825 177.300 0.032 0.000 1.144 99 P CA 1.295 64.186 63.100 -0.349 0.000 0.800 99 P CB 0.293 31.689 31.700 -0.506 0.000 0.772 100 E N -2.119 118.283 120.200 0.338 0.000 2.419 100 E HA 0.151 4.488 4.350 -0.021 0.000 0.190 100 E C -0.117 176.557 176.600 0.123 0.000 1.040 100 E CA -0.505 56.006 56.400 0.185 0.000 0.900 100 E CB -0.876 28.882 29.700 0.095 0.000 1.054 100 E HN 0.149 nan 8.360 nan 0.000 0.462 101 F N 1.133 121.130 119.950 0.078 0.000 2.518 101 F HA 0.161 4.676 4.527 -0.020 0.000 0.359 101 F C -1.220 174.594 175.800 0.023 0.000 1.118 101 F CA -1.715 56.314 58.000 0.048 0.000 1.287 101 F CB 1.008 40.076 39.000 0.113 0.000 1.132 101 F HN 0.032 nan 8.300 nan 0.000 0.587 102 P HA 0.013 nan 4.420 nan 0.000 0.255 102 P C 1.048 177.962 177.300 -0.643 0.000 1.248 102 P CA 0.461 62.852 63.100 -1.183 0.000 0.807 102 P CB 0.090 31.298 31.700 -0.820 0.000 1.150 103 K N 0.864 121.048 120.400 -0.360 0.000 2.032 103 K HA -0.132 4.175 4.320 -0.021 0.000 0.209 103 K C 0.687 177.088 176.600 -0.331 0.000 1.048 103 K CA 1.161 57.282 56.287 -0.276 0.000 0.927 103 K CB -0.053 32.341 32.500 -0.177 0.000 0.712 103 K HN -0.106 nan 8.250 nan 0.000 0.441 104 K N 0.525 120.714 120.400 -0.353 0.000 2.292 104 K HA 0.104 4.412 4.320 -0.021 0.000 0.270 104 K C -0.442 175.923 176.600 -0.392 0.000 1.062 104 K CA -0.001 55.973 56.287 -0.521 0.000 0.916 104 K CB 1.533 33.590 32.500 -0.738 0.000 1.166 104 K HN -0.147 nan 8.250 nan 0.000 0.458 105 S N 4.847 120.299 115.700 -0.413 0.000 2.840 105 S HA 0.097 4.555 4.470 -0.021 0.000 0.235 105 S C -0.607 174.173 174.600 0.300 0.000 0.968 105 S CA -0.486 57.615 58.200 -0.164 0.000 1.026 105 S CB -0.125 62.932 63.200 -0.238 0.000 0.788 105 S HN 0.464 nan 8.310 nan 0.000 0.487 106 W N 1.175 122.618 121.300 0.237 0.000 2.266 106 W HA 0.427 5.076 4.660 -0.018 0.000 0.317 106 W C 0.003 176.687 176.519 0.275 0.000 1.310 106 W CA -1.129 56.323 57.345 0.179 0.000 1.207 106 W CB 0.240 29.771 29.460 0.119 0.000 1.199 106 W HN -0.153 nan 8.180 nan 0.000 0.544 107 V N 6.634 126.720 119.914 0.286 0.000 2.531 107 V HA 0.456 4.564 4.120 -0.021 0.000 0.301 107 V C -1.439 174.672 176.094 0.027 0.000 1.034 107 V CA -0.858 61.573 62.300 0.218 0.000 0.865 107 V CB 1.087 32.997 31.823 0.144 0.000 0.995 107 V HN 0.284 nan 8.190 nan 0.000 0.424 108 Y N 6.274 126.678 120.300 0.172 0.000 2.361 108 Y HA 0.766 5.303 4.550 -0.022 0.000 0.332 108 Y C 0.081 176.009 175.900 0.047 0.000 1.101 108 Y CA -0.837 57.319 58.100 0.094 0.000 1.137 108 Y CB 1.618 40.142 38.460 0.106 0.000 1.207 108 Y HN 0.484 nan 8.280 nan 0.000 0.463 109 L N 2.654 123.934 121.223 0.095 0.000 2.371 109 L HA 0.496 4.824 4.340 -0.021 0.000 0.262 109 L C -1.502 175.368 176.870 0.000 0.000 1.006 109 L CA -1.177 53.662 54.840 -0.001 0.000 0.818 109 L CB 2.217 44.158 42.059 -0.196 0.000 1.354 109 L HN 0.523 nan 8.230 nan 0.000 0.415 110 Y N 1.467 121.675 120.300 -0.153 0.000 2.341 110 Y HA 0.799 5.335 4.550 -0.023 0.000 0.338 110 Y C -0.635 175.117 175.900 -0.246 0.000 0.965 110 Y CA -0.707 57.289 58.100 -0.172 0.000 1.108 110 Y CB 1.747 40.108 38.460 -0.166 0.000 1.180 110 Y HN 0.623 nan 8.280 nan 0.000 0.458 111 A N 3.755 126.378 122.820 -0.328 0.000 2.455 111 A HA 0.700 5.008 4.320 -0.021 0.000 0.300 111 A C -1.123 176.339 177.584 -0.204 0.000 1.040 111 A CA -0.750 51.143 52.037 -0.239 0.000 0.697 111 A CB 1.196 20.026 19.000 -0.284 0.000 1.265 111 A HN 0.638 nan 8.150 nan 0.000 0.407 112 S N 0.760 116.362 115.700 -0.164 0.000 2.586 112 S HA 0.701 5.159 4.470 -0.021 0.000 0.274 112 S C -0.711 173.810 174.600 -0.131 0.000 1.281 112 S CA -0.047 58.040 58.200 -0.189 0.000 1.035 112 S CB 0.436 63.482 63.200 -0.256 0.000 0.962 112 S HN 0.946 nan 8.310 nan 0.000 0.512 113 Y N -1.182 118.933 120.300 -0.308 0.000 2.597 113 Y HA 0.704 5.244 4.550 -0.016 0.000 0.340 113 Y C -1.557 174.158 175.900 -0.310 0.000 1.097 113 Y CA -1.945 55.980 58.100 -0.292 0.000 1.037 113 Y CB 0.391 38.768 38.460 -0.139 0.000 1.305 113 Y HN 0.452 nan 8.280 nan 0.000 0.463 114 F N 2.372 122.357 119.950 0.060 0.000 2.421 114 F HA 0.672 5.183 4.527 -0.026 0.000 0.358 114 F C 0.837 176.695 175.800 0.096 0.000 1.115 114 F CA -0.131 57.867 58.000 -0.002 0.000 1.160 114 F CB 0.863 39.875 39.000 0.020 0.000 1.123 114 F HN 0.847 nan 8.300 nan 0.000 0.508 115 A N 3.056 125.977 122.820 0.167 0.000 2.336 115 A HA 0.285 4.592 4.320 -0.021 0.000 0.291 115 A C 0.030 177.732 177.584 0.196 0.000 1.266 115 A CA -0.706 51.462 52.037 0.220 0.000 0.891 115 A CB 0.186 19.250 19.000 0.107 0.000 1.366 115 A HN 0.722 nan 8.150 nan 0.000 0.507 116 E N -0.821 119.485 120.200 0.177 0.000 2.529 116 E HA 0.283 4.621 4.350 -0.021 0.000 0.259 116 E C 1.094 177.782 176.600 0.146 0.000 0.966 116 E CA 1.097 57.578 56.400 0.134 0.000 0.937 116 E CB -0.106 29.663 29.700 0.116 0.000 0.923 116 E HN 1.468 nan 8.360 nan 0.000 0.468 117 G N 2.916 111.754 108.800 0.062 0.000 2.176 117 G HA2 -0.305 3.643 3.960 -0.021 0.000 0.253 117 G HA3 -0.305 3.643 3.960 -0.021 0.000 0.253 117 G C 0.861 175.616 174.900 -0.242 0.000 0.979 117 G CA 0.296 45.380 45.100 -0.027 0.000 0.641 117 G HN 1.568 nan 8.290 nan 0.000 0.530 118 G N -1.476 107.242 108.800 -0.137 0.000 2.157 118 G HA2 -0.203 3.745 3.960 -0.021 0.000 0.248 118 G HA3 -0.203 3.745 3.960 -0.021 0.000 0.248 118 G C 0.135 174.986 174.900 -0.081 0.000 0.979 118 G CA 0.975 45.978 45.100 -0.162 0.000 0.650 118 G HN 1.424 nan 8.290 nan 0.000 0.529 119 H N -0.405 118.744 119.070 0.132 0.000 2.629 119 H HA 0.560 5.121 4.556 0.008 0.000 0.357 119 H C 0.871 176.249 175.328 0.084 0.000 1.121 119 H CA -0.138 55.981 56.048 0.118 0.000 1.406 119 H CB 0.859 30.650 29.762 0.050 0.000 1.456 119 H HN 0.259 nan 8.280 nan 0.000 0.579 120 I N 3.029 123.696 120.570 0.162 0.000 2.416 120 I HA 0.216 4.374 4.170 -0.021 0.000 0.288 120 I C 0.495 176.480 176.117 -0.220 0.000 1.051 120 I CA 0.306 61.544 61.300 -0.103 0.000 1.375 120 I CB 0.325 38.265 38.000 -0.100 0.000 1.407 120 I HN 0.470 nan 8.210 nan 0.000 0.516 121 R N 4.493 124.665 120.500 -0.547 0.000 2.905 121 R HA 0.569 4.897 4.340 -0.021 0.000 0.260 121 R C -1.025 174.903 176.300 -0.620 0.000 1.086 121 R CA -1.183 54.573 56.100 -0.574 0.000 0.978 121 R CB 1.718 31.627 30.300 -0.653 0.000 1.215 121 R HN 0.512 nan 8.270 nan 0.000 0.480 122 N N 0.997 119.524 118.700 -0.289 0.000 2.240 122 N HA 0.432 5.160 4.740 -0.021 0.000 0.302 122 N C -1.207 174.250 175.510 -0.088 0.000 1.106 122 N CA -0.702 52.215 53.050 -0.221 0.000 0.778 122 N CB 2.702 41.019 38.487 -0.283 0.000 1.431 122 N HN 0.494 nan 8.380 nan 0.000 0.479 123 R N -1.102 119.259 120.500 -0.231 0.000 2.836 123 R HA 0.759 5.087 4.340 -0.021 0.000 0.269 123 R C -1.341 174.709 176.300 -0.417 0.000 1.010 123 R CA -0.919 55.037 56.100 -0.241 0.000 0.930 123 R CB 0.939 31.131 30.300 -0.180 0.000 1.218 123 R HN 0.105 nan 8.270 nan 0.000 0.473 124 V N 2.817 122.585 119.914 -0.245 0.000 2.448 124 V HA 0.473 4.580 4.120 -0.021 0.000 0.295 124 V C 0.247 176.273 176.094 -0.113 0.000 1.025 124 V CA -0.650 61.562 62.300 -0.145 0.000 0.859 124 V CB 1.268 33.074 31.823 -0.028 0.000 0.988 124 V HN 0.729 nan 8.190 nan 0.000 0.431 125 I N 2.228 122.725 120.570 -0.121 0.000 3.133 125 I HA 0.834 4.992 4.170 -0.021 0.000 0.311 125 I C -0.543 175.481 176.117 -0.155 0.000 1.072 125 I CA -1.108 60.107 61.300 -0.142 0.000 1.015 125 I CB 2.339 40.234 38.000 -0.174 0.000 1.233 125 I HN 0.618 nan 8.210 nan 0.000 0.473 126 R N 1.317 121.684 120.500 -0.222 0.000 2.566 126 R HA 0.655 4.983 4.340 -0.021 0.000 0.271 126 R C -1.295 174.865 176.300 -0.232 0.000 1.071 126 R CA -0.457 55.409 56.100 -0.390 0.000 0.915 126 R CB 2.344 32.204 30.300 -0.734 0.000 1.228 126 R HN 1.111 nan 8.270 nan 0.000 0.449 127 G N 2.115 110.844 108.800 -0.118 0.000 2.658 127 G HA2 0.434 4.382 3.960 -0.021 0.000 0.292 127 G HA3 0.434 4.382 3.960 -0.021 0.000 0.292 127 G C -1.358 173.657 174.900 0.191 0.000 1.320 127 G CA -0.766 44.357 45.100 0.039 0.000 0.933 127 G HN 0.431 nan 8.290 nan 0.000 0.476 128 R N 0.504 121.145 120.500 0.235 0.000 2.221 128 R HA 0.293 4.621 4.340 -0.021 0.000 0.327 128 R C -0.450 175.941 176.300 0.151 0.000 1.033 128 R CA -0.516 55.730 56.100 0.245 0.000 0.887 128 R CB 0.992 31.389 30.300 0.162 0.000 1.057 128 R HN 0.341 nan 8.270 nan 0.000 0.455 129 L N 3.839 125.173 121.223 0.185 0.000 2.281 129 L HA 0.132 4.460 4.340 -0.021 0.000 0.285 129 L C -0.295 176.543 176.870 -0.053 0.000 1.074 129 L CA -0.308 54.606 54.840 0.123 0.000 0.817 129 L CB 1.140 43.365 42.059 0.277 0.000 1.168 129 L HN 0.553 nan 8.230 nan 0.000 0.434 130 D N 3.510 123.838 120.400 -0.121 0.000 2.346 130 D HA 0.053 4.681 4.640 -0.021 0.000 0.260 130 D C 1.134 177.141 176.300 -0.489 0.000 1.252 130 D CA 0.190 54.062 54.000 -0.214 0.000 0.895 130 D CB 1.732 42.457 40.800 -0.125 0.000 1.097 130 D HN 0.742 nan 8.370 nan 0.000 0.489 131 G N 2.564 111.086 108.800 -0.463 0.000 2.586 131 G HA2 0.086 4.033 3.960 -0.021 0.000 0.215 131 G HA3 0.086 4.033 3.960 -0.021 0.000 0.215 131 G C 0.713 175.352 174.900 -0.433 0.000 1.128 131 G CA 0.824 45.565 45.100 -0.599 0.000 0.774 131 G HN 0.647 nan 8.290 nan 0.000 0.543 132 S N -1.605 113.934 115.700 -0.267 0.000 2.536 132 S HA 0.719 5.177 4.470 -0.021 0.000 0.287 132 S C 0.571 175.163 174.600 -0.014 0.000 1.101 132 S CA 0.309 58.474 58.200 -0.059 0.000 0.950 132 S CB 0.725 63.910 63.200 -0.024 0.000 1.056 132 S HN 1.603 nan 8.310 nan 0.000 0.481 133 T N 1.426 116.048 114.554 0.113 0.000 3.655 133 T HA -0.080 4.258 4.350 -0.021 0.000 0.396 133 T C 0.039 174.836 174.700 0.162 0.000 0.764 133 T CA 0.413 62.587 62.100 0.124 0.000 2.058 133 T CB -2.412 66.488 68.868 0.054 0.000 1.737 133 T HN 1.008 nan 8.240 nan 0.000 0.746 134 F N 0.647 120.620 119.950 0.039 0.000 2.506 134 F HA 0.432 4.946 4.527 -0.021 0.000 0.387 134 F C 1.077 176.908 175.800 0.051 0.000 1.053 134 F CA 1.480 59.515 58.000 0.059 0.000 1.083 134 F CB -0.150 38.893 39.000 0.072 0.000 1.010 134 F HN 0.911 nan 8.300 nan 0.000 0.551 135 K N 3.313 123.770 120.400 0.095 0.000 2.508 135 K HA 0.777 5.085 4.320 -0.021 0.000 0.260 135 K C -1.716 174.917 176.600 0.056 0.000 0.949 135 K CA -0.980 55.353 56.287 0.076 0.000 0.834 135 K CB 1.689 34.215 32.500 0.043 0.000 1.365 135 K HN 0.406 nan 8.250 nan 0.000 0.437 136 L N 1.739 122.999 121.223 0.063 0.000 2.289 136 L HA 0.696 5.024 4.340 -0.021 0.000 0.285 136 L C -0.375 176.527 176.870 0.054 0.000 1.049 136 L CA -0.441 54.447 54.840 0.080 0.000 0.804 136 L CB 1.474 43.603 42.059 0.117 0.000 1.195 136 L HN 0.725 nan 8.230 nan 0.000 0.428 137 K N 2.677 123.115 120.400 0.064 0.000 2.443 137 K HA 0.313 4.621 4.320 -0.021 0.000 0.251 137 K C -0.676 175.962 176.600 0.064 0.000 0.972 137 K CA -0.442 55.875 56.287 0.049 0.000 0.833 137 K CB 1.745 34.264 32.500 0.032 0.000 1.317 137 K HN 0.689 nan 8.250 nan 0.000 0.441 138 E N -0.465 119.763 120.200 0.047 0.000 2.228 138 E HA -0.167 4.171 4.350 -0.021 0.000 0.213 138 E C -0.886 175.732 176.600 0.031 0.000 1.282 138 E CA 0.118 56.543 56.400 0.043 0.000 0.707 138 E CB -2.206 27.530 29.700 0.060 0.000 1.150 138 E HN 0.126 nan 8.360 nan 0.000 0.362 139 V N 1.855 121.789 119.914 0.033 0.000 2.485 139 V HA 0.122 4.230 4.120 -0.021 0.000 0.287 139 V C 0.812 176.896 176.094 -0.016 0.000 1.022 139 V CA 1.289 63.603 62.300 0.025 0.000 1.067 139 V CB 0.420 32.303 31.823 0.099 0.000 0.967 139 V HN 0.481 nan 8.190 nan 0.000 0.479 140 K N 2.535 122.895 120.400 -0.066 0.000 2.443 140 K HA 0.656 4.964 4.320 -0.021 0.000 0.251 140 K C -0.686 175.849 176.600 -0.109 0.000 0.972 140 K CA -0.815 55.424 56.287 -0.080 0.000 0.833 140 K CB 1.742 34.192 32.500 -0.084 0.000 1.317 140 K HN 0.350 nan 8.250 nan 0.000 0.441 141 T N 2.263 116.753 114.554 -0.107 0.000 2.884 141 T HA 0.190 4.528 4.350 -0.021 0.000 0.298 141 T C 0.977 175.615 174.700 -0.104 0.000 0.998 141 T CA -0.459 61.567 62.100 -0.122 0.000 1.124 141 T CB 0.444 69.227 68.868 -0.141 0.000 0.931 141 T HN 0.510 nan 8.240 nan 0.000 0.531 142 L N 2.367 123.534 121.223 -0.093 0.000 2.362 142 L HA 0.443 4.771 4.340 -0.021 0.000 0.204 142 L C 0.384 177.226 176.870 -0.047 0.000 1.060 142 L CA 0.601 55.404 54.840 -0.063 0.000 0.827 142 L CB 0.167 42.208 42.059 -0.031 0.000 1.027 142 L HN 0.495 nan 8.230 nan 0.000 0.474 143 I N -0.441 120.096 120.570 -0.054 0.000 2.534 143 I HA 0.308 4.466 4.170 -0.021 0.000 0.288 143 I C -1.359 174.725 176.117 -0.056 0.000 1.077 143 I CA -0.520 60.757 61.300 -0.040 0.000 1.051 143 I CB 2.444 40.430 38.000 -0.022 0.000 1.234 143 I HN -0.110 nan 8.210 nan 0.000 0.425 144 D N 2.896 123.280 120.400 -0.026 0.000 2.423 144 D HA 0.534 5.162 4.640 -0.021 0.000 0.235 144 D C 0.781 177.122 176.300 0.067 0.000 1.011 144 D CA 0.404 54.406 54.000 0.003 0.000 0.963 144 D CB 2.249 43.040 40.800 -0.015 0.000 1.349 144 D HN 0.771 nan 8.370 nan 0.000 0.508 145 G N 0.884 109.789 108.800 0.175 0.000 2.187 145 G HA2 -0.285 3.663 3.960 -0.021 0.000 0.261 145 G HA3 -0.285 3.663 3.960 -0.021 0.000 0.261 145 G C 0.515 175.447 174.900 0.053 0.000 1.000 145 G CA 0.411 45.589 45.100 0.129 0.000 0.718 145 G HN 0.506 nan 8.290 nan 0.000 0.519 146 I N 1.576 122.167 120.570 0.036 0.000 2.752 146 I HA 0.098 4.256 4.170 -0.021 0.000 0.289 146 I C -1.300 174.816 176.117 -0.001 0.000 1.197 146 I CA -1.410 59.904 61.300 0.023 0.000 1.432 146 I CB 0.469 38.480 38.000 0.018 0.000 1.359 146 I HN -0.045 nan 8.210 nan 0.000 0.571 147 P HA 0.129 nan 4.420 nan 0.000 0.269 147 P C -0.058 177.249 177.300 0.010 0.000 1.217 147 P CA -0.026 63.079 63.100 0.008 0.000 0.783 147 P CB 0.669 32.391 31.700 0.037 0.000 0.898 148 G N -0.667 108.130 108.800 -0.005 0.000 2.649 148 G HA2 0.740 4.688 3.960 -0.021 0.000 0.290 148 G HA3 0.740 4.688 3.960 -0.021 0.000 0.290 148 G C -1.928 172.992 174.900 0.034 0.000 1.426 148 G CA -0.150 44.947 45.100 -0.005 0.000 0.794 148 G HN 0.627 nan 8.290 nan 0.000 0.483 149 A N -1.634 121.213 122.820 0.045 0.000 2.438 149 A HA 0.601 4.909 4.320 -0.021 0.000 0.301 149 A C -0.149 177.508 177.584 0.121 0.000 1.101 149 A CA -0.454 51.654 52.037 0.118 0.000 0.621 149 A CB -0.351 18.713 19.000 0.106 0.000 1.350 149 A HN 0.843 nan 8.150 nan 0.000 0.496 150 Y N 0.043 120.342 120.300 -0.002 0.000 2.333 150 Y HA 0.058 4.594 4.550 -0.024 0.000 0.290 150 Y C 1.111 176.992 175.900 -0.032 0.000 1.144 150 Y CA 2.297 60.394 58.100 -0.005 0.000 1.228 150 Y CB -0.147 38.313 38.460 0.001 0.000 0.985 150 Y HN 0.574 nan 8.280 nan 0.000 0.542 151 I N -4.943 115.665 120.570 0.063 0.000 2.892 151 I HA 0.409 4.567 4.170 -0.021 0.000 0.306 151 I C -0.510 175.595 176.117 -0.020 0.000 1.078 151 I CA -1.213 60.045 61.300 -0.071 0.000 1.032 151 I CB 1.921 39.730 38.000 -0.319 0.000 1.229 151 I HN 0.170 nan 8.210 nan 0.000 0.435 152 H N 1.868 120.965 119.070 0.046 0.000 2.847 152 H HA -0.116 4.426 4.556 -0.023 0.000 0.336 152 H C -0.332 175.039 175.328 0.071 0.000 1.221 152 H CA 0.344 56.424 56.048 0.053 0.000 1.162 152 H CB -1.419 28.378 29.762 0.058 0.000 1.566 152 H HN 0.681 nan 8.280 nan 0.000 0.430 153 N N 0.511 119.317 118.700 0.177 0.000 2.236 153 N HA 0.099 4.827 4.740 -0.021 0.000 0.196 153 N C 1.688 177.265 175.510 0.112 0.000 1.114 153 N CA 0.879 54.012 53.050 0.138 0.000 0.859 153 N CB 1.177 39.716 38.487 0.086 0.000 0.982 153 N HN 0.726 nan 8.380 nan 0.000 0.493 154 G N 1.168 110.019 108.800 0.086 0.000 2.591 154 G HA2 -0.314 3.634 3.960 -0.021 0.000 0.298 154 G HA3 -0.314 3.634 3.960 -0.021 0.000 0.298 154 G C 0.660 175.463 174.900 -0.163 0.000 1.195 154 G CA 0.816 45.913 45.100 -0.005 0.000 0.989 154 G HN 0.775 nan 8.290 nan 0.000 0.551 155 G N -1.962 106.446 108.800 -0.653 0.000 2.380 155 G HA2 0.106 4.054 3.960 -0.021 0.000 0.197 155 G HA3 0.106 4.054 3.960 -0.021 0.000 0.197 155 G C 0.413 174.890 174.900 -0.705 0.000 1.001 155 G CA 0.931 45.266 45.100 -1.274 0.000 0.668 155 G HN 1.466 nan 8.290 nan 0.000 0.483 156 R N 1.730 122.151 120.500 -0.131 0.000 2.347 156 R HA 0.640 4.967 4.340 -0.021 0.000 0.304 156 R C 0.491 176.765 176.300 -0.043 0.000 1.072 156 R CA -0.189 55.952 56.100 0.067 0.000 0.980 156 R CB 0.069 30.412 30.300 0.072 0.000 0.986 156 R HN 0.766 nan 8.270 nan 0.000 0.448 157 I N 0.294 120.877 120.570 0.021 0.000 2.608 157 I HA 0.705 4.862 4.170 -0.021 0.000 0.295 157 I C -0.929 175.214 176.117 0.044 0.000 1.049 157 I CA -1.096 60.215 61.300 0.017 0.000 1.063 157 I CB 2.373 40.387 38.000 0.024 0.000 1.248 157 I HN 0.622 nan 8.210 nan 0.000 0.424 158 R N 4.186 124.705 120.500 0.032 0.000 2.604 158 R HA 0.458 4.785 4.340 -0.021 0.000 0.261 158 R C -2.092 174.261 176.300 0.089 0.000 1.080 158 R CA -0.593 55.586 56.100 0.132 0.000 0.917 158 R CB 1.845 32.307 30.300 0.270 0.000 1.252 158 R HN 0.645 nan 8.270 nan 0.000 0.456 159 F N 1.575 121.563 119.950 0.064 0.000 2.427 159 F HA 0.396 4.912 4.527 -0.019 0.000 0.352 159 F C 1.359 176.908 175.800 -0.419 0.000 1.100 159 F CA 0.740 58.678 58.000 -0.103 0.000 1.191 159 F CB 1.473 40.367 39.000 -0.177 0.000 1.128 159 F HN 0.591 nan 8.300 nan 0.000 0.533 160 G N 3.204 111.608 108.800 -0.661 0.000 2.537 160 G HA2 0.340 4.287 3.960 -0.021 0.000 0.297 160 G HA3 0.340 4.287 3.960 -0.021 0.000 0.297 160 G C -2.014 172.366 174.900 -0.867 0.000 1.310 160 G CA -1.246 42.755 45.100 -1.831 0.000 1.027 160 G HN 0.406 nan 8.290 nan 0.000 0.505 161 P HA -0.029 nan 4.420 nan 0.000 0.222 161 P C 0.942 178.083 177.300 -0.265 0.000 1.147 161 P CA 1.305 64.144 63.100 -0.435 0.000 0.790 161 P CB 0.150 31.631 31.700 -0.366 0.000 0.780 162 D N -1.951 118.298 120.400 -0.252 0.000 2.349 162 D HA 0.075 4.703 4.640 -0.021 0.000 0.224 162 D C 1.481 177.729 176.300 -0.087 0.000 1.029 162 D CA 0.740 54.669 54.000 -0.118 0.000 0.879 162 D CB -0.969 39.791 40.800 -0.067 0.000 0.906 162 D HN 0.211 nan 8.370 nan 0.000 0.528 163 G N -0.439 108.301 108.800 -0.100 0.000 2.176 163 G HA2 -0.252 3.696 3.960 -0.021 0.000 0.253 163 G HA3 -0.252 3.696 3.960 -0.021 0.000 0.253 163 G C 0.131 175.087 174.900 0.095 0.000 0.979 163 G CA 0.333 45.404 45.100 -0.049 0.000 0.641 163 G HN 0.200 nan 8.290 nan 0.000 0.530 164 M N 0.106 119.736 119.600 0.051 0.000 2.274 164 M HA 0.617 5.085 4.480 -0.021 0.000 0.344 164 M C 0.333 176.553 176.300 -0.134 0.000 1.161 164 M CA -1.585 53.687 55.300 -0.047 0.000 1.126 164 M CB 1.077 33.498 32.600 -0.298 0.000 1.522 164 M HN 0.163 nan 8.290 nan 0.000 0.461 165 L N 3.470 124.401 121.223 -0.487 0.000 2.313 165 L HA 0.312 4.640 4.340 -0.021 0.000 0.282 165 L C -1.396 175.202 176.870 -0.455 0.000 1.092 165 L CA 0.198 54.528 54.840 -0.849 0.000 0.831 165 L CB -0.070 41.351 42.059 -1.062 0.000 1.159 165 L HN 0.387 nan 8.230 nan 0.000 0.442 166 Y N 5.451 125.577 120.300 -0.290 0.000 2.387 166 Y HA 0.669 5.206 4.550 -0.021 0.000 0.330 166 Y C -0.038 175.805 175.900 -0.094 0.000 1.133 166 Y CA -0.554 57.476 58.100 -0.117 0.000 1.152 166 Y CB 1.406 39.900 38.460 0.057 0.000 1.215 166 Y HN 0.394 nan 8.280 nan 0.000 0.466 167 I N 1.987 122.613 120.570 0.094 0.000 2.548 167 I HA 0.245 4.403 4.170 -0.021 0.000 0.287 167 I C -0.707 175.445 176.117 0.058 0.000 1.103 167 I CA -0.779 60.559 61.300 0.063 0.000 1.049 167 I CB 2.268 40.328 38.000 0.100 0.000 1.232 167 I HN 0.622 nan 8.210 nan 0.000 0.429 168 T N 1.539 116.075 114.554 -0.029 0.000 2.875 168 T HA 0.760 5.097 4.350 -0.021 0.000 0.284 168 T C -0.109 174.568 174.700 -0.038 0.000 0.995 168 T CA -0.502 61.565 62.100 -0.056 0.000 1.060 168 T CB 1.662 70.460 68.868 -0.118 0.000 0.967 168 T HN 0.689 nan 8.240 nan 0.000 0.476 169 T N -0.368 114.211 114.554 0.042 0.000 2.909 169 T HA 0.753 5.090 4.350 -0.021 0.000 0.299 169 T C 0.243 175.009 174.700 0.111 0.000 1.073 169 T CA -0.673 61.494 62.100 0.112 0.000 0.999 169 T CB 1.511 70.490 68.868 0.186 0.000 1.098 169 T HN 1.018 nan 8.240 nan 0.000 0.477 170 G N 0.535 109.412 108.800 0.128 0.000 2.511 170 G HA2 0.483 4.430 3.960 -0.021 0.000 0.316 170 G HA3 0.483 4.430 3.960 -0.021 0.000 0.316 170 G C 0.408 175.418 174.900 0.184 0.000 1.210 170 G CA -0.499 44.679 45.100 0.130 0.000 0.969 170 G HN 0.855 nan 8.290 nan 0.000 0.492 171 D N -1.335 119.193 120.400 0.213 0.000 2.352 171 D HA 0.163 4.790 4.640 -0.021 0.000 0.232 171 D C 1.545 177.999 176.300 0.257 0.000 1.055 171 D CA 0.734 54.900 54.000 0.277 0.000 0.891 171 D CB -0.289 40.764 40.800 0.420 0.000 0.897 171 D HN 0.998 nan 8.370 nan 0.000 0.529 172 A N -0.443 122.525 122.820 0.246 0.000 2.783 172 A HA -0.017 4.291 4.320 -0.021 0.000 0.292 172 A C 1.525 179.198 177.584 0.148 0.000 1.495 172 A CA 1.445 53.586 52.037 0.173 0.000 0.787 172 A CB -2.151 16.919 19.000 0.116 0.000 1.017 172 A HN 1.632 nan 8.150 nan 0.000 0.516 173 A N -2.059 120.878 122.820 0.195 0.000 2.899 173 A HA -0.143 4.164 4.320 -0.021 0.000 0.257 173 A C 0.354 178.034 177.584 0.160 0.000 1.335 173 A CA 1.833 53.948 52.037 0.131 0.000 0.924 173 A CB -1.781 17.225 19.000 0.010 0.000 1.105 173 A HN 2.028 nan 8.150 nan 0.000 0.765 174 D N -1.824 118.692 120.400 0.193 0.000 2.468 174 D HA 0.482 5.110 4.640 -0.021 0.000 0.272 174 D C -1.439 174.956 176.300 0.160 0.000 1.221 174 D CA -1.657 52.423 54.000 0.134 0.000 0.860 174 D CB 0.894 41.747 40.800 0.088 0.000 1.190 174 D HN 0.101 nan 8.370 nan 0.000 0.509 175 P HA -0.177 nan 4.420 nan 0.000 0.216 175 P C 1.315 178.594 177.300 -0.035 0.000 1.153 175 P CA 1.270 64.454 63.100 0.140 0.000 0.858 175 P CB 0.089 31.749 31.700 -0.068 0.000 0.789 176 R N 0.044 120.509 120.500 -0.058 0.000 2.200 176 R HA -0.096 4.232 4.340 -0.021 0.000 0.234 176 R C 1.918 178.216 176.300 -0.004 0.000 1.127 176 R CA 1.300 57.360 56.100 -0.067 0.000 0.989 176 R CB -1.603 28.665 30.300 -0.053 0.000 0.869 176 R HN 0.208 nan 8.270 nan 0.000 0.459 177 L N 0.844 122.095 121.223 0.046 0.000 2.191 177 L HA -0.060 4.267 4.340 -0.021 0.000 0.212 177 L C 2.875 179.807 176.870 0.103 0.000 1.103 177 L CA 1.026 55.905 54.840 0.066 0.000 0.769 177 L CB -0.595 41.513 42.059 0.083 0.000 0.908 177 L HN 0.371 nan 8.230 nan 0.000 0.438 178 A N -0.456 122.456 122.820 0.154 0.000 1.940 178 A HA -0.213 4.095 4.320 -0.021 0.000 0.219 178 A C 2.225 179.945 177.584 0.227 0.000 1.176 178 A CA 1.378 53.553 52.037 0.230 0.000 0.631 178 A CB -0.291 18.926 19.000 0.362 0.000 0.814 178 A HN 0.398 nan 8.150 nan 0.000 0.446 179 Q N -0.078 119.808 119.800 0.144 0.000 2.432 179 Q HA -0.015 4.313 4.340 -0.021 0.000 0.205 179 Q C -0.192 175.858 176.000 0.083 0.000 0.945 179 Q CA 0.314 56.235 55.803 0.197 0.000 0.924 179 Q CB -0.107 28.687 28.738 0.092 0.000 1.016 179 Q HN 0.609 nan 8.270 nan 0.000 0.503 180 D N 0.639 121.049 120.400 0.017 0.000 2.339 180 D HA 0.073 4.701 4.640 -0.021 0.000 0.241 180 D C 0.785 176.994 176.300 -0.151 0.000 1.183 180 D CA -0.088 53.873 54.000 -0.065 0.000 0.859 180 D CB 0.800 41.581 40.800 -0.033 0.000 1.067 180 D HN 0.061 nan 8.370 nan 0.000 0.484 181 L N 2.825 123.874 121.223 -0.290 0.000 2.552 181 L HA -0.087 4.241 4.340 -0.021 0.000 0.227 181 L C 2.132 178.856 176.870 -0.244 0.000 1.146 181 L CA 0.410 54.999 54.840 -0.420 0.000 0.858 181 L CB -0.209 41.413 42.059 -0.729 0.000 0.969 181 L HN 0.348 nan 8.230 nan 0.000 0.451 182 S N -2.711 112.900 115.700 -0.148 0.000 2.593 182 S HA 0.023 4.480 4.470 -0.021 0.000 0.217 182 S C 0.852 175.424 174.600 -0.046 0.000 0.966 182 S CA -0.317 57.832 58.200 -0.085 0.000 0.914 182 S CB 0.122 63.285 63.200 -0.062 0.000 0.776 182 S HN 0.221 nan 8.310 nan 0.000 0.523 183 S N 0.512 116.188 115.700 -0.040 0.000 2.472 183 S HA 0.575 5.033 4.470 -0.021 0.000 0.303 183 S C 0.422 175.041 174.600 0.032 0.000 1.099 183 S CA -0.805 57.396 58.200 0.003 0.000 1.077 183 S CB 0.854 64.064 63.200 0.016 0.000 1.031 183 S HN 0.180 nan 8.310 nan 0.000 0.487 184 L N 3.411 124.664 121.223 0.051 0.000 2.551 184 L HA 0.330 4.658 4.340 -0.021 0.000 0.228 184 L C 1.348 178.288 176.870 0.116 0.000 1.153 184 L CA 0.625 55.515 54.840 0.083 0.000 0.851 184 L CB -1.612 40.490 42.059 0.073 0.000 0.959 184 L HN 0.751 nan 8.230 nan 0.000 0.451 185 A N -1.128 121.759 122.820 0.112 0.000 2.327 185 A HA 0.555 4.863 4.320 -0.021 0.000 0.283 185 A C 1.266 178.961 177.584 0.185 0.000 1.127 185 A CA 0.207 52.329 52.037 0.142 0.000 0.810 185 A CB 0.050 19.125 19.000 0.125 0.000 1.066 185 A HN 0.525 nan 8.150 nan 0.000 0.492 186 G N 1.398 110.326 108.800 0.213 0.000 2.256 186 G HA2 -0.157 3.791 3.960 -0.021 0.000 0.272 186 G HA3 -0.157 3.791 3.960 -0.021 0.000 0.272 186 G C -0.077 175.030 174.900 0.345 0.000 1.076 186 G CA 0.542 45.805 45.100 0.272 0.000 0.882 186 G HN 0.715 nan 8.290 nan 0.000 0.497 187 K N -0.809 119.781 120.400 0.317 0.000 2.433 187 K HA 0.726 5.033 4.320 -0.021 0.000 0.252 187 K C -0.025 176.751 176.600 0.294 0.000 1.015 187 K CA -0.993 55.533 56.287 0.398 0.000 0.860 187 K CB 1.919 34.597 32.500 0.296 0.000 1.359 187 K HN 0.170 nan 8.250 nan 0.000 0.452 188 I N 2.300 123.075 120.570 0.341 0.000 2.389 188 I HA 0.217 4.374 4.170 -0.021 0.000 0.288 188 I C -0.681 175.637 176.117 0.335 0.000 0.999 188 I CA -1.067 60.375 61.300 0.236 0.000 1.129 188 I CB 1.187 39.309 38.000 0.202 0.000 1.288 188 I HN 0.096 nan 8.210 nan 0.000 0.444 189 L N 6.503 127.859 121.223 0.222 0.000 2.375 189 L HA 0.572 4.899 4.340 -0.021 0.000 0.268 189 L C 0.073 176.935 176.870 -0.013 0.000 1.058 189 L CA -0.371 54.565 54.840 0.160 0.000 0.803 189 L CB 0.947 43.069 42.059 0.104 0.000 1.212 189 L HN 0.528 nan 8.230 nan 0.000 0.451 190 R N 1.869 122.298 120.500 -0.118 0.000 2.510 190 R HA 0.658 4.986 4.340 -0.021 0.000 0.294 190 R C -1.757 174.360 176.300 -0.306 0.000 1.056 190 R CA -0.288 55.498 56.100 -0.524 0.000 0.918 190 R CB 1.546 31.274 30.300 -0.954 0.000 1.187 190 R HN 0.509 nan 8.270 nan 0.000 0.437 191 V N -0.052 119.677 119.914 -0.308 0.000 3.141 191 V HA 0.623 4.730 4.120 -0.021 0.000 0.312 191 V C -0.267 175.729 176.094 -0.164 0.000 1.157 191 V CA -1.016 61.183 62.300 -0.169 0.000 1.041 191 V CB 1.974 33.739 31.823 -0.096 0.000 1.071 191 V HN 0.793 nan 8.190 nan 0.000 0.441 192 D N 0.355 120.717 120.400 -0.063 0.000 2.447 192 D HA 0.133 4.761 4.640 -0.021 0.000 0.265 192 D C 1.058 177.399 176.300 0.068 0.000 1.250 192 D CA 0.186 54.190 54.000 0.006 0.000 1.046 192 D CB 0.302 41.129 40.800 0.044 0.000 1.095 192 D HN 0.890 nan 8.370 nan 0.000 0.555 193 E N -1.129 119.187 120.200 0.193 0.000 2.401 193 E HA -0.252 4.085 4.350 -0.021 0.000 0.199 193 E C 0.932 177.678 176.600 0.243 0.000 1.023 193 E CA 1.034 57.650 56.400 0.360 0.000 0.859 193 E CB -0.122 29.931 29.700 0.588 0.000 0.780 193 E HN 0.464 nan 8.360 nan 0.000 0.523 194 E N -0.312 119.954 120.200 0.111 0.000 2.481 194 E HA 0.156 4.494 4.350 -0.021 0.000 0.198 194 E C 0.892 177.496 176.600 0.008 0.000 1.027 194 E CA 0.686 57.091 56.400 0.008 0.000 0.900 194 E CB 0.724 30.435 29.700 0.019 0.000 0.993 194 E HN 0.416 nan 8.360 nan 0.000 0.482 195 G N 1.138 109.956 108.800 0.030 0.000 2.141 195 G HA2 -0.313 3.635 3.960 -0.021 0.000 0.242 195 G HA3 -0.313 3.635 3.960 -0.021 0.000 0.242 195 G C 0.056 174.955 174.900 -0.001 0.000 0.982 195 G CA 0.123 45.226 45.100 0.005 0.000 0.662 195 G HN 0.172 nan 8.290 nan 0.000 0.527 196 R N 0.879 121.383 120.500 0.007 0.000 2.390 196 R HA 0.437 4.765 4.340 -0.021 0.000 0.291 196 R C -2.502 173.802 176.300 0.007 0.000 1.070 196 R CA -1.721 54.387 56.100 0.013 0.000 1.014 196 R CB 0.768 31.081 30.300 0.023 0.000 1.007 196 R HN 0.084 nan 8.270 nan 0.000 0.466 197 P HA 0.103 nan 4.420 nan 0.000 0.271 197 P C -2.395 174.925 177.300 0.033 0.000 1.226 197 P CA -1.347 61.772 63.100 0.031 0.000 0.765 197 P CB 0.179 31.915 31.700 0.060 0.000 0.835 198 P HA 0.044 nan 4.420 nan 0.000 0.271 198 P C 0.795 178.129 177.300 0.056 0.000 1.218 198 P CA -0.018 63.103 63.100 0.035 0.000 0.780 198 P CB 0.462 32.175 31.700 0.022 0.000 0.901 199 A N 2.809 125.659 122.820 0.049 0.000 1.986 199 A HA -0.201 4.107 4.320 -0.021 0.000 0.220 199 A C 1.440 179.056 177.584 0.054 0.000 1.171 199 A CA 2.070 54.135 52.037 0.047 0.000 0.640 199 A CB -1.096 17.927 19.000 0.039 0.000 0.811 199 A HN 0.678 nan 8.150 nan 0.000 0.451 200 D N -0.631 119.811 120.400 0.070 0.000 2.325 200 D HA 0.011 4.639 4.640 -0.021 0.000 0.225 200 D C 0.088 176.463 176.300 0.126 0.000 1.096 200 D CA -0.380 53.669 54.000 0.081 0.000 0.844 200 D CB -1.173 39.679 40.800 0.088 0.000 0.925 200 D HN 0.486 nan 8.370 nan 0.000 0.513 201 N N 1.781 120.567 118.700 0.144 0.000 2.374 201 N HA -0.023 4.705 4.740 -0.021 0.000 0.241 201 N C -1.436 174.065 175.510 -0.016 0.000 1.262 201 N CA -0.808 52.353 53.050 0.185 0.000 0.880 201 N CB 1.025 39.628 38.487 0.194 0.000 1.105 201 N HN 0.045 nan 8.380 nan 0.000 0.438 202 P HA -0.019 nan 4.420 nan 0.000 0.229 202 P C -0.592 176.280 177.300 -0.712 0.000 1.160 202 P CA 1.237 63.970 63.100 -0.611 0.000 0.777 202 P CB 0.239 31.305 31.700 -1.057 0.000 0.814 203 F N -0.062 119.901 119.950 0.023 0.000 2.561 203 F HA 0.490 5.009 4.527 -0.013 0.000 0.321 203 F C -2.251 173.559 175.800 0.017 0.000 1.065 203 F CA -3.323 54.680 58.000 0.004 0.000 0.934 203 F CB 0.083 39.072 39.000 -0.018 0.000 1.215 203 F HN -0.395 nan 8.300 nan 0.000 0.471 204 P HA 0.098 nan 4.420 nan 0.000 0.266 204 P C -0.694 176.666 177.300 0.101 0.000 1.215 204 P CA 0.242 63.409 63.100 0.112 0.000 0.763 204 P CB -0.004 31.747 31.700 0.086 0.000 0.806 205 N N 0.076 118.825 118.700 0.082 0.000 2.698 205 N HA -0.192 4.536 4.740 -0.021 0.000 0.258 205 N C -0.517 175.041 175.510 0.079 0.000 0.978 205 N CA 0.895 53.986 53.050 0.069 0.000 0.777 205 N CB -0.828 37.689 38.487 0.049 0.000 0.907 205 N HN 0.352 nan 8.380 nan 0.000 0.543 206 S N -0.630 115.137 115.700 0.113 0.000 2.547 206 S HA 0.539 4.997 4.470 -0.021 0.000 0.281 206 S C -2.053 172.637 174.600 0.149 0.000 1.118 206 S CA -1.601 56.675 58.200 0.126 0.000 0.947 206 S CB 1.671 64.966 63.200 0.159 0.000 1.053 206 S HN -0.024 nan 8.310 nan 0.000 0.482 207 P HA 0.118 nan 4.420 nan 0.000 0.242 207 P C 0.205 177.624 177.300 0.198 0.000 1.197 207 P CA 0.274 63.445 63.100 0.119 0.000 0.765 207 P CB -0.218 31.528 31.700 0.077 0.000 0.936 208 I N -0.407 120.322 120.570 0.264 0.000 2.618 208 I HA -0.046 4.112 4.170 -0.021 0.000 0.284 208 I C 1.573 177.997 176.117 0.512 0.000 1.146 208 I CA 0.021 61.542 61.300 0.369 0.000 1.425 208 I CB 0.592 38.784 38.000 0.320 0.000 1.383 208 I HN 0.090 nan 8.210 nan 0.000 0.562 209 W N 5.531 126.993 121.300 0.271 0.000 2.922 209 W HA 0.088 4.735 4.660 -0.023 0.000 0.260 209 W C 0.537 177.283 176.519 0.379 0.000 1.088 209 W CA 0.536 58.034 57.345 0.255 0.000 1.694 209 W CB 0.564 30.157 29.460 0.221 0.000 1.064 209 W HN 0.603 nan 8.180 nan 0.000 0.611 210 S N -0.603 115.436 115.700 0.564 0.000 2.661 210 S HA 0.634 5.091 4.470 -0.021 0.000 0.285 210 S C -1.063 173.938 174.600 0.668 0.000 1.138 210 S CA -0.627 57.917 58.200 0.573 0.000 0.855 210 S CB 2.118 65.640 63.200 0.538 0.000 1.136 210 S HN 0.317 nan 8.310 nan 0.000 0.484 211 Y N -2.261 118.221 120.300 0.303 0.000 2.896 211 Y HA 0.830 5.367 4.550 -0.022 0.000 0.317 211 Y C 0.574 176.416 175.900 -0.097 0.000 1.444 211 Y CA -0.805 57.389 58.100 0.156 0.000 1.084 211 Y CB 0.136 38.673 38.460 0.129 0.000 1.382 211 Y HN 1.747 nan 8.280 nan 0.000 0.471 212 G N 0.916 109.725 108.800 0.015 0.000 2.225 212 G HA2 -0.183 3.764 3.960 -0.021 0.000 0.264 212 G HA3 -0.183 3.764 3.960 -0.021 0.000 0.264 212 G C -0.762 174.088 174.900 -0.084 0.000 1.060 212 G CA 0.189 45.243 45.100 -0.076 0.000 0.833 212 G HN 0.930 nan 8.290 nan 0.000 0.498 213 H N -1.125 118.089 119.070 0.241 0.000 2.463 213 H HA 0.468 5.011 4.556 -0.022 0.000 0.332 213 H C 1.133 176.475 175.328 0.024 0.000 1.127 213 H CA -0.140 55.972 56.048 0.108 0.000 1.238 213 H CB 1.784 31.575 29.762 0.049 0.000 1.478 213 H HN 0.303 nan 8.280 nan 0.000 0.499 214 R N 1.367 121.723 120.500 -0.241 0.000 2.041 214 R HA -0.013 4.315 4.340 -0.021 0.000 0.221 214 R C -0.166 175.890 176.300 -0.407 0.000 1.196 214 R CA 0.703 56.345 56.100 -0.763 0.000 0.969 214 R CB 0.347 29.783 30.300 -1.440 0.000 0.858 214 R HN 0.437 nan 8.270 nan 0.000 0.444 215 N N 0.694 119.193 118.700 -0.336 0.000 2.722 215 N HA 0.254 4.981 4.740 -0.021 0.000 0.242 215 N C -2.904 172.586 175.510 -0.033 0.000 1.398 215 N CA -1.803 51.156 53.050 -0.151 0.000 0.755 215 N CB 1.714 40.072 38.487 -0.216 0.000 1.268 215 N HN 0.057 nan 8.380 nan 0.000 0.522 216 P HA 0.227 nan 4.420 nan 0.000 0.281 216 P C -0.538 176.718 177.300 -0.073 0.000 1.252 216 P CA 0.090 63.104 63.100 -0.143 0.000 0.778 216 P CB 1.335 32.866 31.700 -0.281 0.000 0.895 217 Q N 1.231 120.979 119.800 -0.086 0.000 2.112 217 Q HA 0.368 4.696 4.340 -0.021 0.000 0.222 217 Q C 0.247 176.182 176.000 -0.109 0.000 0.798 217 Q CA -0.265 55.528 55.803 -0.016 0.000 1.060 217 Q CB 1.265 30.026 28.738 0.037 0.000 1.184 217 Q HN 0.612 nan 8.270 nan 0.000 0.475 218 G N 1.661 110.367 108.800 -0.156 0.000 2.739 218 G HA2 0.621 4.568 3.960 -0.021 0.000 0.292 218 G HA3 0.621 4.568 3.960 -0.021 0.000 0.292 218 G C -1.009 173.761 174.900 -0.217 0.000 1.444 218 G CA -0.469 44.527 45.100 -0.174 0.000 1.144 218 G HN 0.191 nan 8.290 nan 0.000 0.550 219 I N -0.649 119.782 120.570 -0.231 0.000 2.722 219 I HA 0.880 5.038 4.170 -0.021 0.000 0.295 219 I C -1.789 174.086 176.117 -0.403 0.000 1.161 219 I CA -0.998 60.074 61.300 -0.379 0.000 1.032 219 I CB 2.914 40.638 38.000 -0.461 0.000 1.244 219 I HN 0.365 nan 8.210 nan 0.000 0.421 220 D N 3.251 123.332 120.400 -0.531 0.000 2.639 220 D HA 0.489 5.117 4.640 -0.021 0.000 0.271 220 D C -2.139 173.933 176.300 -0.380 0.000 1.254 220 D CA -0.252 53.550 54.000 -0.329 0.000 0.810 220 D CB 2.394 43.215 40.800 0.036 0.000 1.351 220 D HN 0.581 nan 8.370 nan 0.000 0.427 221 W N 1.674 123.082 121.300 0.179 0.000 2.532 221 W HA 0.227 4.874 4.660 -0.021 0.000 0.321 221 W C 0.339 176.807 176.519 -0.086 0.000 1.037 221 W CA -0.660 56.725 57.345 0.066 0.000 1.220 221 W CB 1.043 30.465 29.460 -0.063 0.000 1.361 221 W HN 0.391 nan 8.180 nan 0.000 0.468 222 H N 3.853 122.621 119.070 -0.503 0.000 3.107 222 H HA -0.039 4.505 4.556 -0.021 0.000 0.301 222 H C 1.341 176.427 175.328 -0.402 0.000 0.981 222 H CA 1.235 56.597 56.048 -1.143 0.000 1.443 222 H CB 0.818 29.933 29.762 -1.078 0.000 1.479 222 H HN 0.483 nan 8.280 nan 0.000 0.564 223 R N 3.512 123.674 120.500 -0.563 0.000 2.237 223 R HA -0.068 4.259 4.340 -0.021 0.000 0.219 223 R C 1.561 177.786 176.300 -0.125 0.000 1.080 223 R CA 1.234 57.189 56.100 -0.242 0.000 0.995 223 R CB 0.174 30.342 30.300 -0.220 0.000 0.875 223 R HN 0.667 nan 8.270 nan 0.000 0.462 224 A N -0.455 122.334 122.820 -0.053 0.000 1.909 224 A HA -0.015 4.292 4.320 -0.021 0.000 0.209 224 A C 1.920 179.576 177.584 0.120 0.000 1.247 224 A CA 0.848 52.942 52.037 0.094 0.000 0.660 224 A CB -0.215 18.889 19.000 0.173 0.000 0.910 224 A HN 0.424 nan 8.150 nan 0.000 0.465 225 S N -1.488 114.336 115.700 0.206 0.000 2.496 225 S HA 0.344 4.802 4.470 -0.021 0.000 0.224 225 S C 1.530 176.139 174.600 0.015 0.000 0.996 225 S CA 1.051 59.253 58.200 0.003 0.000 0.927 225 S CB -0.243 62.830 63.200 -0.211 0.000 0.774 225 S HN 1.884 nan 8.310 nan 0.000 0.524 226 G N 1.011 109.846 108.800 0.059 0.000 2.166 226 G HA2 -0.266 3.681 3.960 -0.021 0.000 0.260 226 G HA3 -0.266 3.681 3.960 -0.021 0.000 0.260 226 G C 0.136 175.127 174.900 0.151 0.000 0.986 226 G CA 0.287 45.441 45.100 0.090 0.000 0.683 226 G HN 0.626 nan 8.290 nan 0.000 0.527 227 V N 1.253 121.191 119.914 0.040 0.000 2.655 227 V HA 0.380 4.488 4.120 -0.021 0.000 0.300 227 V C 0.971 177.088 176.094 0.039 0.000 1.044 227 V CA 0.653 62.959 62.300 0.010 0.000 1.095 227 V CB 1.553 33.285 31.823 -0.152 0.000 0.952 227 V HN 0.521 nan 8.190 nan 0.000 0.485 228 M N 6.043 125.658 119.600 0.024 0.000 2.233 228 M HA 0.585 5.052 4.480 -0.021 0.000 0.355 228 M C -1.091 175.081 176.300 -0.215 0.000 1.191 228 M CA -0.017 55.118 55.300 -0.276 0.000 1.101 228 M CB 1.440 33.849 32.600 -0.318 0.000 1.592 228 M HN 0.466 nan 8.290 nan 0.000 0.461 229 V N 3.818 123.562 119.914 -0.284 0.000 2.914 229 V HA 0.970 5.078 4.120 -0.021 0.000 0.314 229 V C -0.831 175.090 176.094 -0.290 0.000 1.084 229 V CA -0.556 61.637 62.300 -0.178 0.000 0.963 229 V CB 2.048 33.860 31.823 -0.018 0.000 1.025 229 V HN 0.996 nan 8.190 nan 0.000 0.432 230 A N 1.858 124.539 122.820 -0.231 0.000 2.549 230 A HA 0.876 5.184 4.320 -0.021 0.000 0.297 230 A C -0.341 177.124 177.584 -0.199 0.000 1.061 230 A CA -0.155 51.725 52.037 -0.261 0.000 0.690 230 A CB 2.041 20.846 19.000 -0.325 0.000 1.287 230 A HN 0.948 nan 8.150 nan 0.000 0.402 231 T N -1.129 113.303 114.554 -0.202 0.000 2.936 231 T HA 0.812 5.149 4.350 -0.021 0.000 0.282 231 T C -0.306 174.262 174.700 -0.219 0.000 1.003 231 T CA -0.488 61.503 62.100 -0.182 0.000 1.005 231 T CB 1.724 70.486 68.868 -0.178 0.000 1.097 231 T HN 0.820 nan 8.240 nan 0.000 0.532 232 E N -0.536 119.523 120.200 -0.235 0.000 2.363 232 E HA 0.203 4.541 4.350 -0.021 0.000 0.281 232 E C -1.287 175.135 176.600 -0.297 0.000 0.953 232 E CA -0.816 55.438 56.400 -0.245 0.000 0.778 232 E CB 1.297 30.907 29.700 -0.150 0.000 1.220 232 E HN 0.782 nan 8.360 nan 0.000 0.431 233 H N 1.468 120.438 119.070 -0.166 0.000 2.646 233 H HA 0.313 4.857 4.556 -0.021 0.000 0.325 233 H C 0.301 175.472 175.328 -0.262 0.000 1.075 233 H CA 0.312 56.258 56.048 -0.170 0.000 1.421 233 H CB 1.430 31.101 29.762 -0.151 0.000 1.461 233 H HN 0.596 nan 8.280 nan 0.000 0.525 234 G N 2.563 111.314 108.800 -0.082 0.000 2.511 234 G HA2 0.244 4.192 3.960 -0.021 0.000 0.316 234 G HA3 0.244 4.192 3.960 -0.021 0.000 0.316 234 G C -2.489 172.345 174.900 -0.110 0.000 1.210 234 G CA -1.608 43.406 45.100 -0.142 0.000 0.969 234 G HN 0.378 nan 8.290 nan 0.000 0.492 235 P HA 0.219 nan 4.420 nan 0.000 0.271 235 P C 1.023 178.377 177.300 0.089 0.000 1.380 235 P CA 0.175 63.300 63.100 0.041 0.000 0.992 235 P CB 0.865 32.672 31.700 0.178 0.000 1.230 236 V N 2.330 122.278 119.914 0.056 0.000 0.651 236 V HA -0.346 3.762 4.120 -0.021 0.000 0.092 236 V C 1.618 177.712 176.094 -0.000 0.000 1.306 236 V CA 2.298 64.622 62.300 0.040 0.000 3.223 236 V CB -2.185 29.667 31.823 0.048 0.000 0.459 236 V HN 0.696 nan 8.190 nan 0.000 0.455 237 G N -1.596 107.178 108.800 -0.043 0.000 2.509 237 G HA2 0.480 4.427 3.960 -0.021 0.000 0.269 237 G HA3 0.480 4.427 3.960 -0.021 0.000 0.269 237 G C -0.038 174.755 174.900 -0.178 0.000 1.416 237 G CA 0.343 45.318 45.100 -0.208 0.000 1.052 237 G HN 1.400 nan 8.290 nan 0.000 0.542 238 H N -1.142 117.869 119.070 -0.099 0.000 2.839 238 H HA -0.119 4.424 4.556 -0.021 0.000 0.298 238 H C -0.473 174.761 175.328 -0.158 0.000 1.224 238 H CA 0.475 56.452 56.048 -0.119 0.000 1.144 238 H CB -1.601 28.123 29.762 -0.063 0.000 1.372 238 H HN 0.378 nan 8.280 nan 0.000 0.408 239 D N 1.467 121.767 120.400 -0.166 0.000 2.382 239 D HA 0.187 4.815 4.640 -0.021 0.000 0.240 239 D C 0.802 176.953 176.300 -0.248 0.000 1.146 239 D CA 0.451 54.330 54.000 -0.203 0.000 0.897 239 D CB 0.878 41.543 40.800 -0.226 0.000 1.197 239 D HN 0.511 nan 8.370 nan 0.000 0.432 240 E N -0.261 119.818 120.200 -0.202 0.000 2.367 240 E HA 0.506 4.844 4.350 -0.021 0.000 0.273 240 E C -1.124 175.397 176.600 -0.131 0.000 0.903 240 E CA -0.957 55.352 56.400 -0.152 0.000 0.764 240 E CB 2.472 32.130 29.700 -0.070 0.000 1.252 240 E HN 0.035 nan 8.360 nan 0.000 0.446 241 V N 2.067 121.930 119.914 -0.085 0.000 2.448 241 V HA 0.384 4.492 4.120 -0.021 0.000 0.295 241 V C -0.725 175.381 176.094 0.021 0.000 1.025 241 V CA -0.792 61.495 62.300 -0.022 0.000 0.859 241 V CB 1.527 33.379 31.823 0.048 0.000 0.988 241 V HN 0.635 nan 8.190 nan 0.000 0.431 242 N N 3.235 121.932 118.700 -0.005 0.000 2.272 242 N HA 0.650 5.377 4.740 -0.021 0.000 0.305 242 N C -1.050 174.465 175.510 0.008 0.000 1.103 242 N CA -0.737 52.334 53.050 0.036 0.000 0.791 242 N CB 2.435 40.891 38.487 -0.052 0.000 1.356 242 N HN 0.571 nan 8.380 nan 0.000 0.486 243 I N 2.455 123.078 120.570 0.089 0.000 2.352 243 I HA 0.218 4.376 4.170 -0.021 0.000 0.290 243 I C -0.314 175.881 176.117 0.130 0.000 1.036 243 I CA -0.466 60.865 61.300 0.052 0.000 1.336 243 I CB 0.522 38.544 38.000 0.037 0.000 1.407 243 I HN 0.323 nan 8.210 nan 0.000 0.497 244 I N 7.502 128.100 120.570 0.046 0.000 2.301 244 I HA 0.218 4.375 4.170 -0.021 0.000 0.292 244 I C -0.055 176.223 176.117 0.268 0.000 1.046 244 I CA -0.434 60.934 61.300 0.113 0.000 1.282 244 I CB 0.575 38.598 38.000 0.038 0.000 1.409 244 I HN 0.275 nan 8.210 nan 0.000 0.484 245 L N 5.762 127.178 121.223 0.323 0.000 2.325 245 L HA 0.338 4.666 4.340 -0.021 0.000 0.279 245 L C 0.637 177.466 176.870 -0.068 0.000 1.054 245 L CA -0.784 54.153 54.840 0.161 0.000 0.804 245 L CB 0.765 42.882 42.059 0.097 0.000 1.200 245 L HN 0.549 nan 8.230 nan 0.000 0.436 246 K N 1.580 121.779 120.400 -0.335 0.000 2.473 246 K HA 0.093 4.401 4.320 -0.021 0.000 0.277 246 K C 1.024 177.289 176.600 -0.559 0.000 1.052 246 K CA 1.132 56.828 56.287 -0.984 0.000 1.114 246 K CB -0.052 31.956 32.500 -0.820 0.000 0.869 246 K HN 0.859 nan 8.250 nan 0.000 0.481 247 G N 2.636 111.115 108.800 -0.536 0.000 2.155 247 G HA2 -0.259 3.689 3.960 -0.021 0.000 0.257 247 G HA3 -0.259 3.689 3.960 -0.021 0.000 0.257 247 G C 0.373 175.359 174.900 0.143 0.000 0.983 247 G CA 0.039 45.020 45.100 -0.199 0.000 0.676 247 G HN 0.965 nan 8.290 nan 0.000 0.528 248 G N -0.428 108.437 108.800 0.109 0.000 2.483 248 G HA2 0.427 4.375 3.960 -0.021 0.000 0.248 248 G HA3 0.427 4.375 3.960 -0.021 0.000 0.248 248 G C -0.095 174.741 174.900 -0.108 0.000 1.248 248 G CA 0.173 45.291 45.100 0.030 0.000 0.838 248 G HN 0.462 nan 8.290 nan 0.000 0.566 249 N N 0.836 119.244 118.700 -0.487 0.000 2.444 249 N HA 0.210 4.938 4.740 -0.021 0.000 0.262 249 N C -0.517 174.642 175.510 -0.586 0.000 0.974 249 N CA -0.748 51.815 53.050 -0.813 0.000 0.933 249 N CB 0.968 39.032 38.487 -0.705 0.000 1.137 249 N HN 0.417 nan 8.380 nan 0.000 0.498 250 Y N 1.906 121.968 120.300 -0.397 0.000 2.470 250 Y HA 0.266 4.803 4.550 -0.023 0.000 0.284 250 Y C 1.846 177.637 175.900 -0.182 0.000 1.188 250 Y CA 0.416 58.375 58.100 -0.236 0.000 1.269 250 Y CB 0.211 38.498 38.460 -0.288 0.000 1.094 250 Y HN 0.808 nan 8.280 nan 0.000 0.518 251 G N -0.952 107.726 108.800 -0.204 0.000 2.268 251 G HA2 -0.298 3.650 3.960 -0.021 0.000 0.240 251 G HA3 -0.298 3.650 3.960 -0.021 0.000 0.240 251 G C 0.333 174.986 174.900 -0.411 0.000 1.010 251 G CA -0.057 44.723 45.100 -0.532 0.000 0.618 251 G HN 0.430 nan 8.290 nan 0.000 0.516 252 W N 3.255 124.380 121.300 -0.291 0.000 2.253 252 W HA 0.479 5.126 4.660 -0.022 0.000 0.322 252 W C -1.801 174.626 176.519 -0.153 0.000 1.342 252 W CA -0.981 56.248 57.345 -0.194 0.000 1.218 252 W CB 1.402 30.804 29.460 -0.097 0.000 1.205 252 W HN 0.139 nan 8.180 nan 0.000 0.551 253 P HA -0.007 nan 4.420 nan 0.000 0.263 253 P C 0.945 177.808 177.300 -0.727 0.000 1.448 253 P CA 0.080 62.311 63.100 -1.449 0.000 0.983 253 P CB 0.421 31.125 31.700 -1.659 0.000 1.481 254 L N -0.542 120.346 121.223 -0.558 0.000 2.313 254 L HA 0.292 4.619 4.340 -0.021 0.000 0.214 254 L C 1.212 177.810 176.870 -0.453 0.000 1.119 254 L CA 0.275 54.837 54.840 -0.464 0.000 0.809 254 L CB -1.174 40.580 42.059 -0.508 0.000 0.933 254 L HN -0.011 nan 8.230 nan 0.000 0.449 255 A N -2.135 120.397 122.820 -0.479 0.000 2.574 255 A HA 0.660 4.968 4.320 -0.021 0.000 0.297 255 A C -0.669 176.854 177.584 -0.102 0.000 1.062 255 A CA -0.318 51.535 52.037 -0.308 0.000 0.686 255 A CB 1.551 20.300 19.000 -0.417 0.000 1.285 255 A HN -0.098 nan 8.150 nan 0.000 0.403 256 T N 0.372 114.886 114.554 -0.066 0.000 2.971 256 T HA 0.662 4.999 4.350 -0.021 0.000 0.304 256 T C 0.453 175.068 174.700 -0.141 0.000 1.038 256 T CA 1.377 63.463 62.100 -0.024 0.000 1.007 256 T CB 0.647 69.529 68.868 0.023 0.000 1.055 256 T HN 2.807 nan 8.240 nan 0.000 0.451 257 G N 4.107 112.876 108.800 -0.051 0.000 2.569 257 G HA2 -0.198 3.749 3.960 -0.021 0.000 0.259 257 G HA3 -0.198 3.749 3.960 -0.021 0.000 0.259 257 G C -0.614 174.280 174.900 -0.009 0.000 1.263 257 G CA -0.127 44.965 45.100 -0.015 0.000 0.928 257 G HN 0.923 nan 8.290 nan 0.000 0.572 258 K N 1.224 121.625 120.400 0.001 0.000 2.220 258 K HA 0.520 4.828 4.320 -0.021 0.000 0.283 258 K C 1.169 177.770 176.600 0.001 0.000 1.098 258 K CA 0.388 56.680 56.287 0.008 0.000 0.928 258 K CB 0.766 33.272 32.500 0.010 0.000 1.214 258 K HN 0.773 nan 8.250 nan 0.000 0.442 259 A N 2.695 125.525 122.820 0.016 0.000 2.095 259 A HA 0.174 4.481 4.320 -0.021 0.000 0.212 259 A C 1.331 178.938 177.584 0.039 0.000 1.162 259 A CA 0.583 52.637 52.037 0.028 0.000 0.753 259 A CB -0.134 18.902 19.000 0.061 0.000 0.840 259 A HN 0.863 nan 8.150 nan 0.000 0.468 260 G N -0.222 108.597 108.800 0.031 0.000 2.246 260 G HA2 -0.221 3.727 3.960 -0.021 0.000 0.273 260 G HA3 -0.221 3.727 3.960 -0.021 0.000 0.273 260 G C -0.058 174.843 174.900 0.002 0.000 1.055 260 G CA 0.338 45.444 45.100 0.011 0.000 0.851 260 G HN 0.444 nan 8.290 nan 0.000 0.500 261 R N -0.970 119.535 120.500 0.008 0.000 2.670 261 R HA 0.573 4.901 4.340 -0.021 0.000 0.289 261 R C 1.509 177.727 176.300 -0.137 0.000 0.965 261 R CA -0.232 55.835 56.100 -0.055 0.000 0.899 261 R CB 1.267 31.548 30.300 -0.031 0.000 1.173 261 R HN 0.306 nan 8.270 nan 0.000 0.456 262 G N 1.840 110.537 108.800 -0.172 0.000 2.450 262 G HA2 -0.272 3.675 3.960 -0.021 0.000 0.220 262 G HA3 -0.272 3.675 3.960 -0.021 0.000 0.220 262 G C 0.978 175.705 174.900 -0.288 0.000 1.130 262 G CA 0.648 45.636 45.100 -0.188 0.000 0.760 262 G HN 0.659 nan 8.290 nan 0.000 0.557 263 E N -0.109 119.788 120.200 -0.505 0.000 2.427 263 E HA 0.008 4.345 4.350 -0.021 0.000 0.196 263 E C -0.432 175.716 176.600 -0.754 0.000 1.028 263 E CA 0.162 56.144 56.400 -0.697 0.000 0.864 263 E CB -0.174 29.015 29.700 -0.850 0.000 0.813 263 E HN 0.363 nan 8.360 nan 0.000 0.514 264 F N 0.878 120.734 119.950 -0.157 0.000 2.518 264 F HA 0.318 4.833 4.527 -0.020 0.000 0.323 264 F C -0.023 175.617 175.800 -0.267 0.000 1.129 264 F CA -1.767 56.096 58.000 -0.229 0.000 0.920 264 F CB 1.664 40.562 39.000 -0.170 0.000 1.160 264 F HN -0.365 nan 8.300 nan 0.000 0.440 265 V N 3.450 123.191 119.914 -0.288 0.000 2.458 265 V HA -0.008 4.099 4.120 -0.021 0.000 0.287 265 V C 0.168 176.155 176.094 -0.179 0.000 1.009 265 V CA 0.062 62.135 62.300 -0.379 0.000 1.091 265 V CB -0.275 31.040 31.823 -0.847 0.000 0.960 265 V HN 0.560 nan 8.190 nan 0.000 0.476 266 D N 7.005 127.383 120.400 -0.038 0.000 2.339 266 D HA 0.318 4.946 4.640 -0.021 0.000 0.245 266 D C -2.039 174.319 176.300 0.097 0.000 1.115 266 D CA -1.143 52.879 54.000 0.037 0.000 0.917 266 D CB 1.032 41.847 40.800 0.025 0.000 1.192 266 D HN 0.355 nan 8.370 nan 0.000 0.428 267 P HA 0.036 nan 4.420 nan 0.000 0.274 267 P C 0.612 177.951 177.300 0.065 0.000 1.231 267 P CA -0.373 62.784 63.100 0.095 0.000 0.790 267 P CB 1.219 32.949 31.700 0.050 0.000 0.951 268 V N 1.996 121.959 119.914 0.081 0.000 2.951 268 V HA 0.062 4.170 4.120 -0.021 0.000 0.255 268 V C 0.954 177.072 176.094 0.040 0.000 1.088 268 V CA 1.089 63.443 62.300 0.091 0.000 1.109 268 V CB -0.312 31.617 31.823 0.177 0.000 0.724 268 V HN 0.389 nan 8.190 nan 0.000 0.471 269 I N 0.226 120.792 120.570 -0.006 0.000 2.582 269 I HA 0.440 4.597 4.170 -0.021 0.000 0.292 269 I C -1.508 174.521 176.117 -0.146 0.000 1.066 269 I CA -0.562 60.679 61.300 -0.098 0.000 1.053 269 I CB 2.185 40.094 38.000 -0.151 0.000 1.241 269 I HN -0.015 nan 8.210 nan 0.000 0.421 270 D N 3.054 123.351 120.400 -0.170 0.000 2.575 270 D HA 0.150 4.777 4.640 -0.021 0.000 0.250 270 D C 0.588 176.748 176.300 -0.233 0.000 1.279 270 D CA -0.438 53.473 54.000 -0.148 0.000 0.925 270 D CB 1.661 42.444 40.800 -0.028 0.000 1.261 270 D HN 0.595 nan 8.370 nan 0.000 0.567 271 T N 0.929 115.255 114.554 -0.380 0.000 3.160 271 T HA 0.359 4.697 4.350 -0.021 0.000 0.257 271 T C 1.363 175.866 174.700 -0.328 0.000 1.147 271 T CA 0.725 62.535 62.100 -0.484 0.000 1.064 271 T CB -0.404 67.995 68.868 -0.781 0.000 0.949 271 T HN 0.752 nan 8.240 nan 0.000 0.526 272 G N 2.025 110.650 108.800 -0.292 0.000 2.591 272 G HA2 -0.387 3.561 3.960 -0.021 0.000 0.298 272 G HA3 -0.387 3.561 3.960 -0.021 0.000 0.298 272 G C 1.129 175.700 174.900 -0.549 0.000 1.195 272 G CA 1.244 46.145 45.100 -0.332 0.000 0.989 272 G HN 1.333 nan 8.290 nan 0.000 0.551 273 S N 0.494 116.020 115.700 -0.289 0.000 2.575 273 S HA 0.353 4.811 4.470 -0.021 0.000 0.215 273 S C 0.655 175.164 174.600 -0.151 0.000 0.966 273 S CA 1.221 59.285 58.200 -0.226 0.000 0.911 273 S CB 0.371 63.507 63.200 -0.107 0.000 0.780 273 S HN 0.773 nan 8.310 nan 0.000 0.514 274 E N 1.320 121.430 120.200 -0.150 0.000 2.313 274 E HA 0.295 4.633 4.350 -0.021 0.000 0.272 274 E C -1.004 175.555 176.600 -0.067 0.000 1.038 274 E CA -0.251 56.111 56.400 -0.063 0.000 0.863 274 E CB 0.956 30.650 29.700 -0.009 0.000 1.060 274 E HN 0.186 nan 8.360 nan 0.000 0.402 275 T N 4.261 118.840 114.554 0.042 0.000 2.788 275 T HA 0.145 4.483 4.350 -0.021 0.000 0.296 275 T C -0.078 174.783 174.700 0.268 0.000 1.009 275 T CA -0.602 61.550 62.100 0.085 0.000 0.949 275 T CB 0.306 69.214 68.868 0.067 0.000 0.946 275 T HN 0.517 nan 8.240 nan 0.000 0.453 276 W N 2.100 123.379 121.300 -0.034 0.000 2.539 276 W HA 0.412 5.060 4.660 -0.020 0.000 0.281 276 W C 1.421 177.936 176.519 -0.007 0.000 1.220 276 W CA -0.064 57.260 57.345 -0.035 0.000 1.332 276 W CB -0.768 28.653 29.460 -0.066 0.000 1.095 276 W HN 0.872 nan 8.180 nan 0.000 0.571 277 A N 1.141 124.123 122.820 0.270 0.000 2.416 277 A HA -0.182 4.126 4.320 -0.021 0.000 0.293 277 A C -2.298 175.367 177.584 0.135 0.000 1.452 277 A CA 0.485 52.700 52.037 0.296 0.000 0.738 277 A CB -2.181 16.986 19.000 0.278 0.000 1.123 277 A HN 0.080 nan 8.150 nan 0.000 0.389 278 P HA 0.386 nan 4.420 nan 0.000 0.279 278 P C 0.638 177.757 177.300 -0.300 0.000 1.239 278 P CA 0.436 63.475 63.100 -0.101 0.000 0.789 278 P CB 1.628 33.317 31.700 -0.018 0.000 0.933 279 S N 1.815 117.399 115.700 -0.192 0.000 3.375 279 S HA 0.450 4.908 4.470 -0.021 0.000 0.178 279 S C 1.110 175.578 174.600 -0.221 0.000 0.868 279 S CA -0.120 57.940 58.200 -0.233 0.000 1.129 279 S CB -1.055 61.971 63.200 -0.289 0.000 1.035 279 S HN 0.584 nan 8.310 nan 0.000 0.840 280 G N 0.916 109.570 108.800 -0.244 0.000 2.484 280 G HA2 0.476 4.423 3.960 -0.021 0.000 0.235 280 G HA3 0.476 4.423 3.960 -0.021 0.000 0.235 280 G C -0.463 174.347 174.900 -0.149 0.000 1.282 280 G CA 0.286 45.272 45.100 -0.191 0.000 0.857 280 G HN 0.982 nan 8.290 nan 0.000 0.571 281 A N 0.892 123.630 122.820 -0.137 0.000 2.517 281 A HA 0.780 5.088 4.320 -0.021 0.000 0.297 281 A C -0.348 177.153 177.584 -0.138 0.000 1.050 281 A CA -0.507 51.440 52.037 -0.151 0.000 0.694 281 A CB 1.722 20.609 19.000 -0.189 0.000 1.277 281 A HN 1.041 nan 8.150 nan 0.000 0.400 282 S N 0.591 116.212 115.700 -0.131 0.000 2.540 282 S HA 0.696 5.153 4.470 -0.021 0.000 0.275 282 S C -1.016 173.535 174.600 -0.082 0.000 1.123 282 S CA -0.400 57.771 58.200 -0.049 0.000 0.907 282 S CB 0.813 64.046 63.200 0.055 0.000 1.081 282 S HN 0.494 nan 8.310 nan 0.000 0.476 283 F N 1.838 121.856 119.950 0.113 0.000 2.484 283 F HA 0.253 4.768 4.527 -0.021 0.000 0.360 283 F C 0.604 176.505 175.800 0.169 0.000 1.101 283 F CA -0.388 57.692 58.000 0.135 0.000 1.251 283 F CB 0.447 39.495 39.000 0.082 0.000 1.132 283 F HN 0.193 nan 8.300 nan 0.000 0.570 284 V N 4.796 124.903 119.914 0.322 0.000 2.637 284 V HA 0.198 4.306 4.120 -0.021 0.000 0.296 284 V C 0.183 176.439 176.094 0.271 0.000 1.046 284 V CA -0.135 62.288 62.300 0.205 0.000 1.066 284 V CB 0.291 32.178 31.823 0.107 0.000 0.968 284 V HN 0.861 nan 8.190 nan 0.000 0.483 285 H N 1.944 121.096 119.070 0.137 0.000 3.014 285 H HA 0.710 5.253 4.556 -0.021 0.000 0.337 285 H C -0.139 175.254 175.328 0.109 0.000 1.320 285 H CA -0.188 55.924 56.048 0.107 0.000 1.128 285 H CB 1.706 31.516 29.762 0.080 0.000 1.862 285 H HN 1.194 nan 8.280 nan 0.000 0.536 286 G N 0.784 109.673 108.800 0.148 0.000 2.549 286 G HA2 -0.203 3.744 3.960 -0.021 0.000 0.404 286 G HA3 -0.203 3.744 3.960 -0.021 0.000 0.404 286 G C -0.415 174.518 174.900 0.054 0.000 1.292 286 G CA 0.221 45.363 45.100 0.071 0.000 0.935 286 G HN 0.583 nan 8.290 nan 0.000 0.512 287 D N -0.621 119.793 120.400 0.022 0.000 2.213 287 D HA 0.034 4.661 4.640 -0.021 0.000 0.205 287 D C 2.492 178.763 176.300 -0.047 0.000 0.961 287 D CA 1.306 55.310 54.000 0.007 0.000 0.853 287 D CB -0.088 40.718 40.800 0.009 0.000 0.967 287 D HN 0.333 nan 8.370 nan 0.000 0.496 288 M N -0.154 119.376 119.600 -0.117 0.000 2.073 288 M HA -0.132 4.335 4.480 -0.021 0.000 0.258 288 M C -0.034 175.964 176.300 -0.504 0.000 1.070 288 M CA 1.589 56.672 55.300 -0.362 0.000 1.103 288 M CB -0.134 32.192 32.600 -0.457 0.000 1.321 288 M HN -0.161 nan 8.290 nan 0.000 0.405 289 F N -1.015 118.952 119.950 0.028 0.000 2.453 289 F HA 0.355 4.870 4.527 -0.020 0.000 0.358 289 F C -1.930 173.876 175.800 0.010 0.000 1.129 289 F CA -1.930 56.093 58.000 0.037 0.000 1.200 289 F CB 0.310 39.324 39.000 0.024 0.000 1.431 289 F HN 0.087 nan 8.300 nan 0.000 0.503 290 P HA -0.079 nan 4.420 nan 0.000 0.217 290 P C 1.786 179.154 177.300 0.114 0.000 1.150 290 P CA 0.996 64.163 63.100 0.111 0.000 0.832 290 P CB 0.310 32.059 31.700 0.081 0.000 0.787 291 G N -1.005 107.854 108.800 0.098 0.000 2.848 291 G HA2 -0.053 3.895 3.960 -0.021 0.000 0.208 291 G HA3 -0.053 3.895 3.960 -0.021 0.000 0.208 291 G C 1.061 175.919 174.900 -0.071 0.000 1.152 291 G CA 0.096 45.228 45.100 0.053 0.000 0.789 291 G HN 0.248 nan 8.290 nan 0.000 0.531 292 L N -0.207 120.945 121.223 -0.118 0.000 2.728 292 L HA 0.305 4.633 4.340 -0.021 0.000 0.238 292 L C 1.294 178.237 176.870 0.121 0.000 1.143 292 L CA -0.590 54.049 54.840 -0.334 0.000 0.937 292 L CB 0.218 41.922 42.059 -0.593 0.000 1.225 292 L HN 0.074 nan 8.230 nan 0.000 0.507 293 R N 0.762 121.384 120.500 0.202 0.000 2.538 293 R HA 0.134 4.461 4.340 -0.021 0.000 0.282 293 R C 1.247 177.742 176.300 0.326 0.000 1.009 293 R CA 1.217 57.457 56.100 0.233 0.000 1.063 293 R CB 0.207 30.613 30.300 0.176 0.000 0.945 293 R HN 0.273 nan 8.270 nan 0.000 0.414 294 G N 2.911 111.871 108.800 0.267 0.000 2.168 294 G HA2 -0.280 3.667 3.960 -0.021 0.000 0.263 294 G HA3 -0.280 3.667 3.960 -0.021 0.000 0.263 294 G C -0.511 174.714 174.900 0.542 0.000 0.977 294 G CA 0.348 45.599 45.100 0.253 0.000 0.659 294 G HN 0.599 nan 8.290 nan 0.000 0.533 295 W N -0.181 121.275 121.300 0.260 0.000 2.202 295 W HA 0.673 5.321 4.660 -0.021 0.000 0.332 295 W C 0.724 177.372 176.519 0.215 0.000 1.263 295 W CA -0.749 56.720 57.345 0.208 0.000 1.223 295 W CB 0.549 30.010 29.460 0.001 0.000 1.128 295 W HN 0.042 nan 8.180 nan 0.000 0.573 296 L N 4.577 125.973 121.223 0.288 0.000 2.264 296 L HA 0.317 4.645 4.340 -0.021 0.000 0.289 296 L C -0.916 175.927 176.870 -0.045 0.000 1.044 296 L CA -0.921 53.843 54.840 -0.127 0.000 0.807 296 L CB 0.573 42.511 42.059 -0.202 0.000 1.192 296 L HN 0.129 nan 8.230 nan 0.000 0.425 297 L N 6.358 127.526 121.223 -0.093 0.000 2.307 297 L HA 0.497 4.824 4.340 -0.021 0.000 0.282 297 L C -0.084 176.727 176.870 -0.099 0.000 1.051 297 L CA -0.040 54.757 54.840 -0.072 0.000 0.804 297 L CB 1.431 43.449 42.059 -0.068 0.000 1.197 297 L HN 0.401 nan 8.230 nan 0.000 0.431 298 I N 2.789 123.307 120.570 -0.086 0.000 2.468 298 I HA 0.473 4.631 4.170 -0.021 0.000 0.285 298 I C -0.070 175.987 176.117 -0.100 0.000 1.039 298 I CA -0.764 60.483 61.300 -0.089 0.000 1.074 298 I CB 1.886 39.864 38.000 -0.036 0.000 1.228 298 I HN 0.643 nan 8.210 nan 0.000 0.436 299 A N 5.502 128.265 122.820 -0.096 0.000 2.409 299 A HA 0.532 4.839 4.320 -0.021 0.000 0.262 299 A C -0.389 177.143 177.584 -0.086 0.000 1.113 299 A CA -0.103 51.881 52.037 -0.089 0.000 0.790 299 A CB 0.103 19.040 19.000 -0.106 0.000 1.046 299 A HN 0.809 nan 8.150 nan 0.000 0.496 300 C N 3.376 122.633 119.300 -0.073 0.000 2.379 300 C HA 0.502 4.949 4.460 -0.021 0.000 0.323 300 C C 1.611 176.596 174.990 -0.008 0.000 1.262 300 C CA -0.525 58.468 59.018 -0.042 0.000 1.581 300 C CB 0.320 27.996 27.740 -0.107 0.000 2.221 300 C HN 0.964 nan 8.230 nan 0.000 0.497 301 L N 1.961 123.206 121.223 0.035 0.000 1.984 301 L HA 0.092 4.420 4.340 -0.021 0.000 0.207 301 L C 2.747 179.643 176.870 0.044 0.000 1.111 301 L CA 0.885 55.747 54.840 0.038 0.000 0.770 301 L CB -0.594 41.504 42.059 0.065 0.000 0.900 301 L HN 0.719 nan 8.230 nan 0.000 0.441 302 R N 0.353 120.893 120.500 0.067 0.000 2.096 302 R HA -0.139 4.188 4.340 -0.021 0.000 0.235 302 R C 2.120 178.448 176.300 0.046 0.000 1.127 302 R CA 1.415 57.548 56.100 0.056 0.000 0.968 302 R CB -0.629 29.711 30.300 0.066 0.000 0.861 302 R HN 0.530 nan 8.270 nan 0.000 0.440 303 G N 0.041 108.873 108.800 0.054 0.000 2.485 303 G HA2 -0.248 3.699 3.960 -0.021 0.000 0.221 303 G HA3 -0.248 3.699 3.960 -0.021 0.000 0.221 303 G C 0.464 175.342 174.900 -0.036 0.000 1.115 303 G CA 1.044 46.144 45.100 -0.000 0.000 0.751 303 G HN 0.382 nan 8.290 nan 0.000 0.567 304 S N -0.700 114.994 115.700 -0.009 0.000 3.608 304 S HA -0.158 4.299 4.470 -0.021 0.000 0.382 304 S C 0.045 174.653 174.600 0.014 0.000 0.945 304 S CA 1.389 59.597 58.200 0.013 0.000 1.256 304 S CB -1.745 61.465 63.200 0.017 0.000 0.913 304 S HN 1.221 nan 8.310 nan 0.000 0.518 305 M N -1.929 117.668 119.600 -0.005 0.000 2.895 305 M HA 0.723 5.191 4.480 -0.021 0.000 0.271 305 M C -2.102 174.185 176.300 -0.022 0.000 1.174 305 M CA -1.171 54.123 55.300 -0.010 0.000 0.816 305 M CB 1.307 33.812 32.600 -0.158 0.000 1.647 305 M HN 0.069 nan 8.290 nan 0.000 0.506 306 L N 2.248 123.485 121.223 0.022 0.000 2.294 306 L HA 0.888 5.215 4.340 -0.021 0.000 0.283 306 L C -0.612 176.173 176.870 -0.142 0.000 1.015 306 L CA -0.042 54.799 54.840 0.002 0.000 0.831 306 L CB 1.347 43.514 42.059 0.180 0.000 1.217 306 L HN 0.871 nan 8.230 nan 0.000 0.420 307 A N 4.407 127.057 122.820 -0.283 0.000 2.327 307 A HA 0.854 5.161 4.320 -0.021 0.000 0.283 307 A C -0.312 177.183 177.584 -0.150 0.000 1.127 307 A CA 0.036 51.839 52.037 -0.390 0.000 0.810 307 A CB 0.672 19.215 19.000 -0.762 0.000 1.066 307 A HN 1.009 nan 8.150 nan 0.000 0.492 308 A N 1.887 124.661 122.820 -0.075 0.000 2.343 308 A HA 0.647 4.955 4.320 -0.021 0.000 0.308 308 A C -0.940 176.766 177.584 0.203 0.000 1.092 308 A CA -0.423 51.693 52.037 0.131 0.000 0.751 308 A CB 1.271 20.396 19.000 0.207 0.000 1.203 308 A HN 1.067 nan 8.150 nan 0.000 0.452 309 V N 2.807 122.791 119.914 0.116 0.000 2.487 309 V HA 0.361 4.469 4.120 -0.021 0.000 0.298 309 V C -0.454 175.290 176.094 -0.583 0.000 1.028 309 V CA -0.798 61.349 62.300 -0.255 0.000 0.860 309 V CB 1.813 33.412 31.823 -0.373 0.000 0.991 309 V HN 0.895 nan 8.190 nan 0.000 0.427 310 N N 3.780 121.822 118.700 -1.097 0.000 2.437 310 N HA 0.458 5.186 4.740 -0.021 0.000 0.259 310 N C -1.214 173.801 175.510 -0.825 0.000 0.983 310 N CA -0.262 51.930 53.050 -1.430 0.000 0.937 310 N CB 0.555 37.805 38.487 -2.061 0.000 1.122 310 N HN 0.417 nan 8.380 nan 0.000 0.499 311 F N 1.480 121.256 119.950 -0.289 0.000 2.410 311 F HA 0.470 4.984 4.527 -0.021 0.000 0.349 311 F C 1.602 177.324 175.800 -0.130 0.000 1.117 311 F CA -0.506 57.416 58.000 -0.129 0.000 1.104 311 F CB 1.300 40.303 39.000 0.005 0.000 1.122 311 F HN 0.448 nan 8.300 nan 0.000 0.483 312 G N 0.901 109.734 108.800 0.055 0.000 2.525 312 G HA2 0.353 4.301 3.960 -0.021 0.000 0.276 312 G HA3 0.353 4.301 3.960 -0.021 0.000 0.276 312 G C -0.532 174.382 174.900 0.023 0.000 1.388 312 G CA -0.189 44.921 45.100 0.017 0.000 1.050 312 G HN 0.812 nan 8.290 nan 0.000 0.520 313 D N -0.803 119.598 120.400 0.003 0.000 2.455 313 D HA 0.305 4.932 4.640 -0.021 0.000 0.241 313 D C 0.816 177.101 176.300 -0.025 0.000 1.138 313 D CA 0.322 54.312 54.000 -0.016 0.000 0.877 313 D CB -0.083 40.713 40.800 -0.007 0.000 1.187 313 D HN 0.530 nan 8.370 nan 0.000 0.451 314 N N 1.128 119.793 118.700 -0.057 0.000 2.754 314 N HA -0.183 4.545 4.740 -0.021 0.000 0.248 314 N C 0.806 176.289 175.510 -0.046 0.000 1.093 314 N CA 0.884 53.900 53.050 -0.057 0.000 0.699 314 N CB -1.015 37.453 38.487 -0.030 0.000 1.016 314 N HN 0.777 nan 8.380 nan 0.000 0.552 315 M N -3.868 115.694 119.600 -0.064 0.000 2.503 315 M HA -0.243 4.225 4.480 -0.021 0.000 0.199 315 M C 0.609 177.018 176.300 0.183 0.000 0.466 315 M CA 1.727 57.009 55.300 -0.029 0.000 0.510 315 M CB -2.832 29.632 32.600 -0.226 0.000 1.858 315 M HN 0.467 nan 8.290 nan 0.000 0.799 316 E N 0.072 120.361 120.200 0.148 0.000 2.331 316 E HA 0.508 4.846 4.350 -0.021 0.000 0.272 316 E C 0.315 176.990 176.600 0.126 0.000 1.036 316 E CA -0.285 56.190 56.400 0.126 0.000 0.864 316 E CB 1.050 30.776 29.700 0.043 0.000 1.035 316 E HN 0.296 nan 8.360 nan 0.000 0.408 317 V N 5.268 125.204 119.914 0.035 0.000 2.381 317 V HA 0.049 4.157 4.120 -0.021 0.000 0.257 317 V C 1.560 177.551 176.094 -0.172 0.000 1.057 317 V CA -0.270 61.930 62.300 -0.168 0.000 1.013 317 V CB 0.172 31.897 31.823 -0.163 0.000 1.069 317 V HN 0.781 nan 8.190 nan 0.000 0.484 318 R N 2.779 123.136 120.500 -0.237 0.000 2.057 318 R HA 0.148 4.475 4.340 -0.021 0.000 0.229 318 R C 0.745 176.918 176.300 -0.211 0.000 1.136 318 R CA 0.991 56.971 56.100 -0.200 0.000 0.952 318 R CB 0.110 30.272 30.300 -0.229 0.000 0.848 318 R HN 0.438 nan 8.270 nan 0.000 0.430 319 K N 0.261 120.467 120.400 -0.323 0.000 2.546 319 K HA 0.262 4.570 4.320 -0.021 0.000 0.264 319 K C -1.580 174.872 176.600 -0.246 0.000 0.937 319 K CA -0.553 55.594 56.287 -0.234 0.000 0.833 319 K CB 2.200 34.600 32.500 -0.167 0.000 1.378 319 K HN 0.015 nan 8.250 nan 0.000 0.432 320 I N 1.582 122.089 120.570 -0.105 0.000 2.418 320 I HA 0.420 4.577 4.170 -0.021 0.000 0.287 320 I C -1.035 175.055 176.117 -0.044 0.000 1.008 320 I CA -0.031 61.240 61.300 -0.048 0.000 1.104 320 I CB 1.651 39.663 38.000 0.020 0.000 1.264 320 I HN 0.398 nan 8.210 nan 0.000 0.438 321 S N 4.703 120.372 115.700 -0.052 0.000 2.578 321 S HA 0.640 5.097 4.470 -0.021 0.000 0.301 321 S C -0.232 174.005 174.600 -0.606 0.000 1.091 321 S CA -0.446 57.562 58.200 -0.319 0.000 1.032 321 S CB 1.911 64.904 63.200 -0.346 0.000 1.064 321 S HN 0.717 nan 8.310 nan 0.000 0.508 322 T N 2.432 116.472 114.554 -0.858 0.000 2.840 322 T HA 0.651 4.989 4.350 -0.021 0.000 0.287 322 T C -1.530 172.625 174.700 -0.909 0.000 0.991 322 T CA -0.257 61.395 62.100 -0.747 0.000 0.964 322 T CB 0.066 68.653 68.868 -0.467 0.000 0.954 322 T HN 0.344 nan 8.240 nan 0.000 0.438 323 F N 2.374 122.095 119.950 -0.382 0.000 2.546 323 F HA 0.578 5.093 4.527 -0.021 0.000 0.320 323 F C 0.419 175.931 175.800 -0.481 0.000 1.076 323 F CA -1.739 55.885 58.000 -0.627 0.000 0.928 323 F CB 0.946 39.275 39.000 -1.118 0.000 1.189 323 F HN 0.718 nan 8.300 nan 0.000 0.465 324 F N -0.488 119.553 119.950 0.153 0.000 3.074 324 F HA -0.263 4.251 4.527 -0.021 0.000 0.289 324 F C 0.647 176.404 175.800 -0.073 0.000 0.863 324 F CA -0.146 57.850 58.000 -0.007 0.000 1.121 324 F CB -1.167 37.869 39.000 0.060 0.000 1.169 324 F HN 0.303 nan 8.300 nan 0.000 0.570 325 K N 2.489 122.911 120.400 0.038 0.000 2.430 325 K HA 0.036 4.344 4.320 -0.021 0.000 0.280 325 K C 0.861 177.448 176.600 -0.023 0.000 1.063 325 K CA 0.803 57.079 56.287 -0.018 0.000 1.071 325 K CB -0.068 32.397 32.500 -0.058 0.000 0.899 325 K HN 0.312 nan 8.250 nan 0.000 0.473 326 N N 1.559 120.248 118.700 -0.019 0.000 2.753 326 N HA -0.220 4.508 4.740 -0.021 0.000 0.251 326 N C 0.698 176.158 175.510 -0.084 0.000 1.097 326 N CA 1.170 54.200 53.050 -0.032 0.000 0.786 326 N CB -1.720 36.751 38.487 -0.027 0.000 1.137 326 N HN 0.504 nan 8.380 nan 0.000 0.566 327 V N -3.524 116.281 119.914 -0.181 0.000 2.599 327 V HA 0.100 4.207 4.120 -0.021 0.000 0.245 327 V C 1.622 177.463 176.094 -0.422 0.000 1.046 327 V CA 1.316 63.384 62.300 -0.387 0.000 1.065 327 V CB -0.473 30.988 31.823 -0.602 0.000 0.703 327 V HN 0.070 nan 8.190 nan 0.000 0.464 328 F N 1.908 121.849 119.950 -0.014 0.000 2.721 328 F HA 0.726 5.240 4.527 -0.021 0.000 0.301 328 F C 1.716 177.499 175.800 -0.028 0.000 1.096 328 F CA 0.106 58.079 58.000 -0.044 0.000 1.308 328 F CB -0.220 38.728 39.000 -0.087 0.000 1.086 328 F HN 0.540 nan 8.300 nan 0.000 0.587 329 G N 0.960 109.830 108.800 0.117 0.000 2.498 329 G HA2 -0.271 3.676 3.960 -0.021 0.000 0.245 329 G HA3 -0.271 3.676 3.960 -0.021 0.000 0.245 329 G C -0.111 174.835 174.900 0.078 0.000 1.204 329 G CA -0.735 44.409 45.100 0.075 0.000 0.933 329 G HN 0.252 nan 8.290 nan 0.000 0.574 330 R N 0.065 120.595 120.500 0.050 0.000 2.389 330 R HA 0.543 4.871 4.340 -0.021 0.000 0.295 330 R C 0.100 176.408 176.300 0.013 0.000 1.075 330 R CA -0.079 56.038 56.100 0.028 0.000 1.005 330 R CB 0.352 30.662 30.300 0.017 0.000 0.987 330 R HN 0.428 nan 8.270 nan 0.000 0.452 331 L N 2.585 123.807 121.223 -0.001 0.000 2.334 331 L HA 0.498 4.825 4.340 -0.021 0.000 0.276 331 L C 1.125 177.941 176.870 -0.090 0.000 1.014 331 L CA -0.615 54.203 54.840 -0.036 0.000 0.815 331 L CB 2.002 44.060 42.059 -0.003 0.000 1.268 331 L HN 0.689 nan 8.230 nan 0.000 0.428 332 R N 0.056 120.468 120.500 -0.146 0.000 2.306 332 R HA 0.184 4.512 4.340 -0.021 0.000 0.183 332 R C -0.452 175.678 176.300 -0.284 0.000 0.937 332 R CA -0.019 55.932 56.100 -0.248 0.000 1.118 332 R CB 0.680 30.784 30.300 -0.327 0.000 1.224 332 R HN 0.698 nan 8.270 nan 0.000 0.597 333 D N -0.118 120.148 120.400 -0.223 0.000 2.433 333 D HA 0.433 5.061 4.640 -0.021 0.000 0.236 333 D C -1.565 174.663 176.300 -0.121 0.000 1.026 333 D CA -0.514 53.377 54.000 -0.183 0.000 0.884 333 D CB 2.518 43.226 40.800 -0.153 0.000 1.384 333 D HN -0.054 nan 8.370 nan 0.000 0.477 334 V N 1.785 121.644 119.914 -0.091 0.000 2.668 334 V HA 0.629 4.736 4.120 -0.021 0.000 0.304 334 V C -0.485 175.594 176.094 -0.025 0.000 1.071 334 V CA -0.781 61.481 62.300 -0.062 0.000 0.894 334 V CB 1.605 33.392 31.823 -0.061 0.000 1.008 334 V HN 0.430 nan 8.190 nan 0.000 0.425 335 V N 4.529 124.443 119.914 -0.001 0.000 3.078 335 V HA 0.571 4.678 4.120 -0.021 0.000 0.311 335 V C -0.817 175.310 176.094 0.055 0.000 1.138 335 V CA -0.723 61.606 62.300 0.050 0.000 1.007 335 V CB 2.660 34.531 31.823 0.079 0.000 1.045 335 V HN 0.676 nan 8.190 nan 0.000 0.432 336 I N 2.325 122.943 120.570 0.081 0.000 2.395 336 I HA 0.353 4.511 4.170 -0.021 0.000 0.289 336 I C 0.304 176.462 176.117 0.068 0.000 1.023 336 I CA -0.056 61.261 61.300 0.028 0.000 1.350 336 I CB 0.786 38.716 38.000 -0.117 0.000 1.409 336 I HN 0.624 nan 8.210 nan 0.000 0.507 337 D N 3.913 124.354 120.400 0.069 0.000 2.411 337 D HA -0.006 4.622 4.640 -0.021 0.000 0.251 337 D C 1.071 177.413 176.300 0.070 0.000 1.201 337 D CA -0.240 53.830 54.000 0.117 0.000 0.996 337 D CB 1.164 42.057 40.800 0.155 0.000 1.101 337 D HN 0.597 nan 8.370 nan 0.000 0.504 338 D N 0.172 120.617 120.400 0.074 0.000 2.158 338 D HA -0.244 4.384 4.640 -0.021 0.000 0.197 338 D C 0.861 177.193 176.300 0.053 0.000 0.995 338 D CA 1.409 55.451 54.000 0.069 0.000 0.846 338 D CB -0.401 40.428 40.800 0.050 0.000 0.941 338 D HN 0.513 nan 8.370 nan 0.000 0.456 339 D N -1.192 119.230 120.400 0.037 0.000 2.347 339 D HA 0.140 4.768 4.640 -0.021 0.000 0.213 339 D C 1.756 178.044 176.300 -0.020 0.000 0.985 339 D CA 0.996 55.008 54.000 0.020 0.000 0.879 339 D CB -0.236 40.583 40.800 0.031 0.000 0.919 339 D HN 0.461 nan 8.370 nan 0.000 0.526 340 G N -0.904 107.873 108.800 -0.038 0.000 2.179 340 G HA2 -0.113 3.834 3.960 -0.021 0.000 0.220 340 G HA3 -0.113 3.834 3.960 -0.021 0.000 0.220 340 G C 0.620 175.540 174.900 0.034 0.000 0.990 340 G CA -0.127 44.930 45.100 -0.071 0.000 0.646 340 G HN 0.740 nan 8.290 nan 0.000 0.517 341 G N -0.190 108.627 108.800 0.028 0.000 2.544 341 G HA2 0.505 4.452 3.960 -0.021 0.000 0.242 341 G HA3 0.505 4.452 3.960 -0.021 0.000 0.242 341 G C 0.240 175.214 174.900 0.124 0.000 1.247 341 G CA -0.360 44.806 45.100 0.110 0.000 0.840 341 G HN 0.667 nan 8.290 nan 0.000 0.578 342 I N 1.335 121.998 120.570 0.156 0.000 2.312 342 I HA 0.195 4.352 4.170 -0.021 0.000 0.291 342 I C -0.076 176.033 176.117 -0.014 0.000 1.031 342 I CA -0.176 61.150 61.300 0.044 0.000 1.293 342 I CB 1.010 39.002 38.000 -0.013 0.000 1.403 342 I HN 0.086 nan 8.210 nan 0.000 0.484 343 L N 7.847 129.053 121.223 -0.028 0.000 2.295 343 L HA 0.601 4.929 4.340 -0.021 0.000 0.285 343 L C -0.336 176.469 176.870 -0.108 0.000 1.035 343 L CA -0.344 54.443 54.840 -0.088 0.000 0.806 343 L CB 1.225 43.241 42.059 -0.071 0.000 1.214 343 L HN 0.483 nan 8.230 nan 0.000 0.426 344 I N 1.273 121.744 120.570 -0.166 0.000 2.730 344 I HA 0.433 4.591 4.170 -0.021 0.000 0.298 344 I C -0.440 175.560 176.117 -0.196 0.000 1.089 344 I CA -0.320 60.880 61.300 -0.167 0.000 1.041 344 I CB 2.463 40.350 38.000 -0.190 0.000 1.235 344 I HN 0.511 nan 8.210 nan 0.000 0.423 345 S N 1.872 117.475 115.700 -0.163 0.000 2.532 345 S HA 0.633 5.090 4.470 -0.021 0.000 0.301 345 S C -0.213 174.303 174.600 -0.140 0.000 1.083 345 S CA -0.738 57.371 58.200 -0.152 0.000 1.025 345 S CB 1.919 65.044 63.200 -0.125 0.000 1.056 345 S HN 0.745 nan 8.310 nan 0.000 0.494 346 T N -1.313 113.166 114.554 -0.124 0.000 2.943 346 T HA 0.666 5.003 4.350 -0.021 0.000 0.284 346 T C 0.135 174.801 174.700 -0.057 0.000 1.015 346 T CA -0.734 61.317 62.100 -0.082 0.000 1.042 346 T CB 1.586 70.411 68.868 -0.072 0.000 1.055 346 T HN 0.430 nan 8.240 nan 0.000 0.500 347 S N 0.479 116.159 115.700 -0.033 0.000 2.694 347 S HA 0.269 4.727 4.470 -0.021 0.000 0.232 347 S C 0.160 174.763 174.600 0.006 0.000 1.017 347 S CA -0.749 57.439 58.200 -0.020 0.000 1.139 347 S CB -0.976 62.194 63.200 -0.050 0.000 1.247 347 S HN 0.761 nan 8.310 nan 0.000 0.452 348 N N 0.800 119.507 118.700 0.012 0.000 2.424 348 N HA 0.171 4.899 4.740 -0.021 0.000 0.178 348 N C 1.657 177.182 175.510 0.025 0.000 1.060 348 N CA 0.150 53.213 53.050 0.022 0.000 0.901 348 N CB 0.131 38.633 38.487 0.026 0.000 0.979 348 N HN 0.323 nan 8.380 nan 0.000 0.451 349 R N 0.836 121.352 120.500 0.026 0.000 2.310 349 R HA -0.020 4.307 4.340 -0.021 0.000 0.202 349 R C 0.331 176.656 176.300 0.041 0.000 0.933 349 R CA 0.530 56.649 56.100 0.032 0.000 1.054 349 R CB 0.027 30.345 30.300 0.030 0.000 0.985 349 R HN 0.418 nan 8.270 nan 0.000 0.489 350 D N -0.318 120.109 120.400 0.045 0.000 2.363 350 D HA -0.014 4.614 4.640 -0.021 0.000 0.226 350 D C 0.927 177.254 176.300 0.046 0.000 1.020 350 D CA 0.441 54.472 54.000 0.053 0.000 0.892 350 D CB -0.107 40.731 40.800 0.063 0.000 0.900 350 D HN 0.091 nan 8.370 nan 0.000 0.531 351 G N 1.098 109.921 108.800 0.039 0.000 2.386 351 G HA2 -0.342 3.606 3.960 -0.021 0.000 0.295 351 G HA3 -0.342 3.606 3.960 -0.021 0.000 0.295 351 G C 0.653 175.575 174.900 0.036 0.000 0.979 351 G CA 0.225 45.346 45.100 0.035 0.000 1.193 351 G HN 0.431 nan 8.290 nan 0.000 0.508 352 R N -0.433 120.088 120.500 0.034 0.000 2.509 352 R HA 0.330 4.657 4.340 -0.021 0.000 0.297 352 R C 1.091 177.408 176.300 0.028 0.000 0.951 352 R CA 0.490 56.609 56.100 0.032 0.000 1.103 352 R CB 1.318 31.637 30.300 0.032 0.000 1.283 352 R HN 0.595 nan 8.270 nan 0.000 0.534 353 G N 0.429 109.246 108.800 0.028 0.000 2.725 353 G HA2 0.328 4.276 3.960 -0.021 0.000 0.288 353 G HA3 0.328 4.276 3.960 -0.021 0.000 0.288 353 G C -0.880 174.035 174.900 0.024 0.000 1.399 353 G CA -0.443 44.673 45.100 0.025 0.000 0.859 353 G HN 0.042 nan 8.290 nan 0.000 0.479 354 S N -0.427 115.287 115.700 0.023 0.000 2.585 354 S HA 0.664 5.122 4.470 -0.021 0.000 0.277 354 S C 0.067 174.681 174.600 0.023 0.000 1.241 354 S CA -0.726 57.487 58.200 0.021 0.000 1.041 354 S CB 1.146 64.356 63.200 0.017 0.000 0.987 354 S HN 0.541 nan 8.310 nan 0.000 0.512 355 L N 2.760 123.996 121.223 0.021 0.000 2.350 355 L HA 0.474 4.802 4.340 -0.021 0.000 0.275 355 L C 0.727 177.611 176.870 0.023 0.000 1.099 355 L CA -0.847 54.007 54.840 0.022 0.000 0.808 355 L CB 0.366 42.437 42.059 0.019 0.000 1.149 355 L HN 0.634 nan 8.230 nan 0.000 0.442 356 R N 1.936 122.453 120.500 0.028 0.000 2.573 356 R HA 0.550 4.878 4.340 -0.021 0.000 0.272 356 R C -0.289 176.023 176.300 0.021 0.000 1.009 356 R CA -0.877 55.240 56.100 0.029 0.000 1.059 356 R CB 0.860 31.189 30.300 0.048 0.000 1.112 356 R HN 0.667 nan 8.270 nan 0.000 0.517 357 A N 0.593 123.424 122.820 0.017 0.000 2.561 357 A HA 0.338 4.646 4.320 -0.021 0.000 0.251 357 A C 1.307 178.895 177.584 0.008 0.000 1.062 357 A CA 1.030 53.073 52.037 0.011 0.000 0.761 357 A CB -0.842 18.164 19.000 0.010 0.000 0.986 357 A HN 0.991 nan 8.150 nan 0.000 0.510 358 G N 2.436 111.238 108.800 0.004 0.000 2.162 358 G HA2 -0.212 3.735 3.960 -0.021 0.000 0.260 358 G HA3 -0.212 3.735 3.960 -0.021 0.000 0.260 358 G C -0.001 174.894 174.900 -0.009 0.000 0.976 358 G CA 0.306 45.405 45.100 -0.003 0.000 0.655 358 G HN 0.876 nan 8.290 nan 0.000 0.533 359 D N 1.238 121.637 120.400 -0.002 0.000 2.419 359 D HA 0.323 4.950 4.640 -0.021 0.000 0.236 359 D C 0.560 176.858 176.300 -0.003 0.000 1.165 359 D CA 0.309 54.306 54.000 -0.005 0.000 0.882 359 D CB 0.592 41.397 40.800 0.007 0.000 1.201 359 D HN 0.249 nan 8.370 nan 0.000 0.443 360 D N 0.563 120.958 120.400 -0.008 0.000 2.340 360 D HA 0.323 4.951 4.640 -0.021 0.000 0.251 360 D C 0.357 176.628 176.300 -0.049 0.000 1.080 360 D CA -0.285 53.700 54.000 -0.024 0.000 0.971 360 D CB 1.225 42.015 40.800 -0.017 0.000 1.137 360 D HN 0.316 nan 8.370 nan 0.000 0.475 361 K N -0.105 120.244 120.400 -0.086 0.000 2.409 361 K HA 0.635 4.942 4.320 -0.021 0.000 0.252 361 K C -0.680 175.822 176.600 -0.164 0.000 1.036 361 K CA -0.895 55.319 56.287 -0.121 0.000 0.871 361 K CB 1.529 33.944 32.500 -0.141 0.000 1.374 361 K HN 0.261 nan 8.250 nan 0.000 0.459 362 I N 2.196 122.654 120.570 -0.187 0.000 2.362 362 I HA 0.288 4.446 4.170 -0.021 0.000 0.289 362 I C -0.582 175.369 176.117 -0.276 0.000 0.994 362 I CA -0.925 60.232 61.300 -0.239 0.000 1.158 362 I CB 1.105 38.944 38.000 -0.268 0.000 1.315 362 I HN 0.272 nan 8.210 nan 0.000 0.451 363 L N 6.439 127.471 121.223 -0.318 0.000 2.325 363 L HA 0.559 4.886 4.340 -0.021 0.000 0.278 363 L C -0.194 176.515 176.870 -0.269 0.000 1.023 363 L CA -0.714 53.917 54.840 -0.348 0.000 0.811 363 L CB 1.658 43.384 42.059 -0.555 0.000 1.249 363 L HN 0.514 nan 8.230 nan 0.000 0.431 364 K N 2.988 123.265 120.400 -0.204 0.000 2.270 364 K HA 0.637 4.945 4.320 -0.021 0.000 0.255 364 K C -1.309 175.240 176.600 -0.086 0.000 0.936 364 K CA -0.528 55.684 56.287 -0.123 0.000 0.809 364 K CB 1.590 34.046 32.500 -0.074 0.000 1.131 364 K HN 0.516 nan 8.250 nan 0.000 0.427 365 I N 5.503 126.056 120.570 -0.028 0.000 2.362 365 I HA 0.275 4.433 4.170 -0.021 0.000 0.289 365 I C -0.099 176.162 176.117 0.239 0.000 0.994 365 I CA -1.090 60.236 61.300 0.044 0.000 1.158 365 I CB 1.548 39.509 38.000 -0.066 0.000 1.315 365 I HN 0.380 nan 8.210 nan 0.000 0.451 366 V N 2.365 122.386 119.914 0.178 0.000 3.113 366 V HA 0.692 4.800 4.120 -0.021 0.000 0.316 366 V C 0.272 176.378 176.094 0.021 0.000 1.125 366 V CA -0.716 61.565 62.300 -0.033 0.000 1.026 366 V CB 1.682 33.285 31.823 -0.366 0.000 1.080 366 V HN 0.794 nan 8.190 nan 0.000 0.444 367 S N -0.099 115.377 115.700 -0.375 0.000 2.593 367 S HA 0.251 4.709 4.470 -0.021 0.000 0.269 367 S C 0.846 175.430 174.600 -0.027 0.000 1.334 367 S CA 0.589 58.671 58.200 -0.197 0.000 1.015 367 S CB 0.867 63.866 63.200 -0.335 0.000 0.912 367 S HN 0.938 nan 8.310 nan 0.000 0.541 368 E N 0.734 120.932 120.200 -0.003 0.000 2.097 368 E HA -0.199 4.138 4.350 -0.021 0.000 0.196 368 E C 1.482 178.085 176.600 0.005 0.000 1.000 368 E CA 1.431 57.821 56.400 -0.016 0.000 0.804 368 E CB -0.091 29.585 29.700 -0.040 0.000 0.740 368 E HN 0.798 nan 8.360 nan 0.000 0.454 369 Q N 0.333 120.139 119.800 0.009 0.000 2.404 369 Q HA 0.012 4.339 4.340 -0.021 0.000 0.272 369 Q C -0.669 175.356 176.000 0.042 0.000 0.939 369 Q CA 0.307 56.117 55.803 0.012 0.000 0.945 369 Q CB -0.202 28.535 28.738 -0.000 0.000 1.195 369 Q HN 0.366 nan 8.270 nan 0.000 0.415 370 H N 0.000 119.039 119.070 -0.052 0.000 2.539 370 H HA 0.000 4.544 4.556 -0.020 0.000 0.296 370 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 370 H CB 0.000 29.721 29.762 -0.069 0.000 1.292 370 H HN 0.000 nan 8.280 nan 0.000 0.496